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 95:sc= 0.874 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.572 K(o=0.3,f=-3.1) USER MOD Single : A 7 ASN : amide:sc= -0.0203 K(o=-0.02,f=-1.6!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.06 F(o=-1.2,f=-0.06) USER MOD Single : A 18 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.17) 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=-0.33) USER MOD Single : A 27 GLN : amide:sc= -0.051 X(o=-0.051,f=-0.29) USER MOD Single : A 30 GLN : amide:sc= -0.644 X(o=-0.64,f=-1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.31 USER MOD Single : A 52 TYR OH : rot -101:sc= 0.0166 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -115:sc= -0.947 (180deg=-2.72!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.413 1.686 -1.988 1.00 0.00 N ATOM 76 CA ARG A 5 -8.379 1.882 -0.883 1.00 0.00 C ATOM 77 C ARG A 5 -7.699 2.593 0.302 1.00 0.00 C ATOM 78 O ARG A 5 -8.200 3.600 0.803 1.00 0.00 O ATOM 79 CB ARG A 5 -8.952 0.528 -0.390 1.00 0.00 C ATOM 80 CG ARG A 5 -9.673 -0.311 -1.463 1.00 0.00 C ATOM 81 CD ARG A 5 -10.269 -1.594 -0.864 1.00 0.00 C ATOM 82 NE ARG A 5 -10.866 -2.481 -1.876 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.880 -3.325 -1.648 1.00 0.00 C ATOM 84 NH1 ARG A 5 -12.563 -3.284 -0.504 1.00 0.00 N ATOM 85 NH2 ARG A 5 -12.227 -4.188 -2.584 1.00 0.00 N ATOM 0 HA ARG A 5 -9.195 2.494 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.136 -0.064 0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.649 0.722 0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.466 0.282 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.972 -0.570 -2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.488 -2.136 -0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.029 -1.326 -0.130 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.479 -2.450 -2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.316 -2.602 0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.333 -3.934 -0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.724 -4.208 -3.471 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.998 -4.835 -2.420 1.00 0.00 H new ATOM 99 N LEU A 6 -6.530 2.055 0.712 1.00 0.00 N ATOM 100 CA LEU A 6 -5.747 2.597 1.833 1.00 0.00 C ATOM 101 C LEU A 6 -5.281 4.029 1.487 1.00 0.00 C ATOM 102 O LEU A 6 -5.372 4.922 2.318 1.00 0.00 O ATOM 103 CB LEU A 6 -4.550 1.642 2.176 1.00 0.00 C ATOM 104 CG LEU A 6 -3.740 1.882 3.511 1.00 0.00 C ATOM 105 CD1 LEU A 6 -2.745 3.063 3.419 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.688 2.035 4.722 1.00 0.00 C ATOM 0 H LEU A 6 -6.108 1.236 0.274 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.367 2.656 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.938 0.624 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.843 1.690 1.348 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.133 0.989 3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.222 3.173 4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.022 2.869 2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.289 3.981 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.101 2.199 5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.350 2.886 4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.283 1.129 4.835 1.00 0.00 H new ATOM 118 N ASN A 7 -4.820 4.223 0.237 1.00 0.00 N ATOM 119 CA ASN A 7 -4.356 5.535 -0.271 1.00 0.00 C ATOM 120 C ASN A 7 -5.442 6.625 -0.107 1.00 0.00 C ATOM 121 O ASN A 7 -5.232 7.628 0.587 1.00 0.00 O ATOM 122 CB ASN A 7 -3.954 5.419 -1.774 1.00 0.00 C ATOM 123 CG ASN A 7 -2.734 4.536 -2.038 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.404 3.635 -1.270 1.00 0.00 O ATOM 125 ND2 ASN A 7 -2.075 4.777 -3.156 1.00 0.00 N ATOM 0 H ASN A 7 -4.757 3.475 -0.453 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.488 5.828 0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.801 5.023 -2.334 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.754 6.418 -2.162 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.266 4.208 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.375 5.533 -3.772 1.00 0.00 H new ATOM 132 N GLU A 8 -6.622 6.369 -0.692 1.00 0.00 N ATOM 133 CA GLU A 8 -7.704 7.367 -0.824 1.00 0.00 C ATOM 134 C GLU A 8 -8.356 7.691 0.533 1.00 0.00 C ATOM 135 O GLU A 8 -8.719 8.850 0.801 1.00 0.00 O ATOM 136 CB GLU A 8 -8.743 6.881 -1.868 1.00 0.00 C ATOM 137 CG GLU A 8 -9.491 5.574 -1.519 1.00 0.00 C ATOM 138 CD GLU A 8 -10.318 4.990 -2.688 1.00 0.00 C ATOM 139 OE1 GLU A 8 -10.871 5.767 -3.502 1.00 0.00 O ATOM 140 OE2 GLU A 8 -10.391 3.752 -2.827 1.00 0.00 O ATOM 0 H GLU A 8 -6.857 5.460 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.270 8.301 -1.181 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.480 7.671 -2.013 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.233 6.742 -2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.766 4.829 -1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.156 5.762 -0.676 1.00 0.00 H new ATOM 147 N VAL A 9 -8.466 6.682 1.415 1.00 0.00 N ATOM 148 CA VAL A 9 -8.973 6.906 2.777 1.00 0.00 C ATOM 149 C VAL A 9 -7.929 7.709 3.598 1.00 0.00 C ATOM 150 O VAL A 9 -8.270 8.644 4.292 1.00 0.00 O ATOM 151 CB VAL A 9 -9.412 5.578 3.508 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.506 4.828 2.707 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.216 4.659 3.846 1.00 0.00 C ATOM 0 H VAL A 9 -8.214 5.715 1.211 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.887 7.495 2.696 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.846 5.875 4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.786 3.918 3.238 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.381 5.469 2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.121 4.569 1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.577 3.761 4.347 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.701 4.379 2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.525 5.188 4.502 1.00 0.00 H new ATOM 163 N ILE A 10 -6.638 7.388 3.449 1.00 0.00 N ATOM 164 CA ILE A 10 -5.533 8.155 4.087 1.00 0.00 C ATOM 165 C ILE A 10 -5.298 9.531 3.371 1.00 0.00 C ATOM 166 O ILE A 10 -4.475 10.345 3.803 1.00 0.00 O ATOM 167 CB ILE A 10 -4.235 7.233 4.191 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.538 6.006 5.120 1.00 0.00 C ATOM 169 CG2 ILE A 10 -2.941 7.948 4.654 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.045 6.351 6.519 1.00 0.00 C ATOM 0 H ILE A 10 -6.319 6.597 2.889 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.808 8.424 5.107 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.023 6.915 3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.279 5.375 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.629 5.413 5.218 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.122 7.230 4.690 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.695 8.745 3.952 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.095 8.373 5.646 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.223 5.432 7.078 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.299 6.953 7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.975 6.914 6.440 1.00 0.00 H new ATOM 182 N GLU A 11 -6.080 9.820 2.309 1.00 0.00 N ATOM 183 CA GLU A 11 -6.169 11.184 1.733 1.00 0.00 C ATOM 184 C GLU A 11 -7.137 12.081 2.553 1.00 0.00 C ATOM 185 O GLU A 11 -6.717 13.137 3.045 1.00 0.00 O ATOM 186 CB GLU A 11 -6.567 11.146 0.234 1.00 0.00 C ATOM 187 CG GLU A 11 -5.472 10.602 -0.715 1.00 0.00 C ATOM 188 CD GLU A 11 -4.198 11.466 -0.729 1.00 0.00 C ATOM 189 OE1 GLU A 11 -4.160 12.461 -1.484 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.243 11.178 0.028 1.00 0.00 O ATOM 0 H GLU A 11 -6.659 9.129 1.832 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.176 11.629 1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.460 10.531 0.125 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.834 12.154 -0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.212 9.587 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.874 10.542 -1.726 1.00 0.00 H new ATOM 197 N LEU A 12 -8.428 11.675 2.706 1.00 0.00 N ATOM 198 CA LEU A 12 -9.443 12.519 3.429 1.00 0.00 C ATOM 199 C LEU A 12 -9.667 12.029 4.881 1.00 0.00 C ATOM 200 O LEU A 12 -9.562 12.805 5.828 1.00 0.00 O ATOM 201 CB LEU A 12 -10.820 12.680 2.641 1.00 0.00 C ATOM 202 CG LEU A 12 -11.295 11.573 1.624 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.449 11.577 0.336 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.354 10.169 2.251 1.00 0.00 C ATOM 0 H LEU A 12 -8.792 10.791 2.351 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.013 13.519 3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.607 12.790 3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.768 13.620 2.092 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.317 11.834 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.809 10.800 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.534 12.548 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.405 11.386 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.687 9.450 1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.363 9.888 2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.053 10.173 3.087 1.00 0.00 H new ATOM 216 N LEU A 13 -9.901 10.726 5.024 1.00 0.00 N ATOM 217 CA LEU A 13 -10.279 10.069 6.293 1.00 0.00 C ATOM 218 C LEU A 13 -9.108 10.033 7.298 1.00 0.00 C ATOM 219 O LEU A 13 -9.341 9.754 8.470 1.00 0.00 O ATOM 220 CB LEU A 13 -10.827 8.638 5.939 1.00 0.00 C ATOM 221 CG LEU A 13 -10.793 7.498 7.021 1.00 0.00 C ATOM 222 CD1 LEU A 13 -11.975 6.513 6.864 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.449 6.728 6.963 1.00 0.00 C ATOM 0 H LEU A 13 -9.833 10.072 4.244 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.057 10.640 6.799 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.864 8.756 5.624 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.269 8.281 5.073 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.889 7.979 7.995 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.911 5.742 7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.916 7.054 6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.933 6.048 5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.446 5.944 7.720 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.328 6.281 5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.626 7.417 7.152 1.00 0.00 H new ATOM 235 N GLN A 14 -7.868 10.354 6.822 1.00 0.00 N ATOM 236 CA GLN A 14 -6.608 10.246 7.604 1.00 0.00 C ATOM 237 C GLN A 14 -6.808 10.689 9.094 1.00 0.00 C ATOM 238 O GLN A 14 -6.596 9.856 9.973 1.00 0.00 O ATOM 239 CB GLN A 14 -5.445 11.050 6.912 1.00 0.00 C ATOM 240 CG GLN A 14 -4.012 10.485 7.071 1.00 0.00 C ATOM 241 CD GLN A 14 -3.582 10.156 8.502 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.743 8.896 8.900 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.072 11.001 9.227 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.719 10.698 5.873 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.321 9.195 7.622 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.667 11.118 5.847 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.455 12.067 7.305 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.930 9.580 6.470 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.309 11.208 6.657 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.962 11.959 8.894 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.757 10.747 10.163 1.00 0.00 H new ATOM 252 N PRO A 15 -7.273 11.967 9.405 1.00 0.00 N ATOM 253 CA PRO A 15 -7.514 12.382 10.801 1.00 0.00 C ATOM 254 C PRO A 15 -8.675 11.597 11.455 1.00 0.00 C ATOM 255 O PRO A 15 -8.507 11.116 12.577 1.00 0.00 O ATOM 256 CB PRO A 15 -7.813 13.902 10.699 1.00 0.00 C ATOM 257 CG PRO A 15 -8.277 14.118 9.297 1.00 0.00 C ATOM 258 CD PRO A 15 -7.571 13.090 8.453 1.00 0.00 C ATOM 0 HA PRO A 15 -6.660 12.174 11.445 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.577 14.202 11.417 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.923 14.493 10.915 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.359 14.004 9.224 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.039 15.127 8.960 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.198 12.755 7.627 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.658 13.494 8.016 1.00 0.00 H new ATOM 266 N ALA A 16 -9.820 11.449 10.742 1.00 0.00 N ATOM 267 CA ALA A 16 -11.033 10.768 11.259 1.00 0.00 C ATOM 268 C ALA A 16 -10.733 9.354 11.825 1.00 0.00 C ATOM 269 O ALA A 16 -11.219 9.000 12.905 1.00 0.00 O ATOM 270 CB ALA A 16 -12.094 10.687 10.154 1.00 0.00 C ATOM 0 H ALA A 16 -9.928 11.800 9.790 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.410 11.364 12.090 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.982 10.186 10.539 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.357 11.693 9.828 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.697 10.124 9.309 1.00 0.00 H new ATOM 276 N TRP A 17 -9.934 8.561 11.087 1.00 0.00 N ATOM 277 CA TRP A 17 -9.524 7.204 11.512 1.00 0.00 C ATOM 278 C TRP A 17 -8.544 7.270 12.689 1.00 0.00 C ATOM 279 O TRP A 17 -8.564 6.418 13.560 1.00 0.00 O ATOM 280 CB TRP A 17 -8.891 6.439 10.332 1.00 0.00 C ATOM 281 CG TRP A 17 -8.767 4.932 10.486 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.306 4.121 11.450 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.070 4.056 9.588 1.00 0.00 C ATOM 284 NE1 TRP A 17 -8.971 2.814 11.211 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.211 2.750 10.074 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.330 4.267 8.426 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.647 1.653 9.433 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.771 3.187 7.780 1.00 0.00 C ATOM 289 CH2 TRP A 17 -6.930 1.886 8.286 1.00 0.00 C ATOM 0 H TRP A 17 -9.554 8.839 10.182 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.415 6.669 11.840 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.481 6.643 9.438 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.895 6.847 10.157 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.908 4.463 12.279 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.244 2.018 11.787 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.197 5.266 8.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.769 0.653 9.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.204 3.342 6.874 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.480 1.055 7.763 1.00 0.00 H new ATOM 300 N GLN A 18 -7.681 8.296 12.707 1.00 0.00 N ATOM 301 CA GLN A 18 -6.727 8.494 13.825 1.00 0.00 C ATOM 302 C GLN A 18 -7.448 8.905 15.130 1.00 0.00 C ATOM 303 O GLN A 18 -6.867 8.815 16.219 1.00 0.00 O ATOM 304 CB GLN A 18 -5.613 9.509 13.457 1.00 0.00 C ATOM 305 CG GLN A 18 -4.702 9.086 12.279 1.00 0.00 C ATOM 306 CD GLN A 18 -4.110 7.681 12.410 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.037 7.494 12.978 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.802 6.684 11.866 1.00 0.00 N ATOM 0 H GLN A 18 -7.618 8.999 11.971 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.248 7.532 14.005 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.079 10.463 13.211 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.990 9.676 14.336 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.276 9.140 11.354 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.886 9.804 12.190 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.690 6.874 11.401 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.445 5.730 11.913 1.00 0.00 H new ATOM 317 N LYS A 19 -8.721 9.335 15.014 1.00 0.00 N ATOM 318 CA LYS A 19 -9.576 9.636 16.186 1.00 0.00 C ATOM 319 C LYS A 19 -10.059 8.333 16.860 1.00 0.00 C ATOM 320 O LYS A 19 -10.361 8.328 18.061 1.00 0.00 O ATOM 321 CB LYS A 19 -10.804 10.506 15.795 1.00 0.00 C ATOM 322 CG LYS A 19 -10.488 11.759 14.952 1.00 0.00 C ATOM 323 CD LYS A 19 -9.338 12.619 15.524 1.00 0.00 C ATOM 324 CE LYS A 19 -8.979 13.802 14.610 1.00 0.00 C ATOM 325 NZ LYS A 19 -7.816 14.575 15.118 1.00 0.00 N ATOM 0 H LYS A 19 -9.183 9.483 14.117 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.966 10.202 16.890 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.506 9.884 15.240 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.309 10.821 16.708 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.229 11.449 13.940 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.386 12.372 14.878 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.624 12.996 16.506 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.457 11.994 15.667 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.757 13.431 13.610 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.841 14.463 14.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.612 15.362 14.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.036 14.953 16.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.985 13.952 15.179 1.00 0.00 H new ATOM 339 N GLU A 20 -10.118 7.234 16.074 1.00 0.00 N ATOM 340 CA GLU A 20 -10.524 5.906 16.573 1.00 0.00 C ATOM 341 C GLU A 20 -9.904 4.784 15.683 1.00 0.00 C ATOM 342 O GLU A 20 -10.590 4.192 14.834 1.00 0.00 O ATOM 343 CB GLU A 20 -12.082 5.813 16.648 1.00 0.00 C ATOM 344 CG GLU A 20 -12.638 4.508 17.253 1.00 0.00 C ATOM 345 CD GLU A 20 -12.165 4.242 18.695 1.00 0.00 C ATOM 346 OE1 GLU A 20 -12.804 4.735 19.641 1.00 0.00 O ATOM 347 OE2 GLU A 20 -11.139 3.566 18.882 1.00 0.00 O ATOM 0 H GLU A 20 -9.886 7.245 15.081 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.143 5.763 17.584 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.451 6.653 17.237 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.485 5.928 15.642 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.727 4.547 17.239 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.341 3.670 16.622 1.00 0.00 H new ATOM 354 N PRO A 21 -8.555 4.518 15.820 1.00 0.00 N ATOM 355 CA PRO A 21 -7.836 3.499 15.012 1.00 0.00 C ATOM 356 C PRO A 21 -7.847 2.085 15.646 1.00 0.00 C ATOM 357 O PRO A 21 -6.992 1.249 15.329 1.00 0.00 O ATOM 358 CB PRO A 21 -6.415 4.106 14.944 1.00 0.00 C ATOM 359 CG PRO A 21 -6.228 4.766 16.279 1.00 0.00 C ATOM 360 CD PRO A 21 -7.610 5.222 16.735 1.00 0.00 C ATOM 0 HA PRO A 21 -8.294 3.322 14.039 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.662 3.337 14.772 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.328 4.825 14.129 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.792 4.071 16.997 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.546 5.613 16.201 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.793 4.956 17.776 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.716 6.304 16.660 1.00 0.00 H new ATOM 368 N ASP A 22 -8.825 1.825 16.533 1.00 0.00 N ATOM 369 CA ASP A 22 -9.048 0.482 17.115 1.00 0.00 C ATOM 370 C ASP A 22 -9.682 -0.453 16.071 1.00 0.00 C ATOM 371 O ASP A 22 -9.283 -1.617 15.937 1.00 0.00 O ATOM 372 CB ASP A 22 -9.941 0.595 18.377 1.00 0.00 C ATOM 373 CG ASP A 22 -10.466 -0.750 18.917 1.00 0.00 C ATOM 374 OD1 ASP A 22 -9.653 -1.587 19.362 1.00 0.00 O ATOM 375 OD2 ASP A 22 -11.698 -0.979 18.895 1.00 0.00 O ATOM 0 H ASP A 22 -9.480 2.532 16.867 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.089 0.056 17.410 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.373 1.090 19.164 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.792 1.236 18.147 1.00 0.00 H new ATOM 380 N PHE A 23 -10.664 0.084 15.334 1.00 0.00 N ATOM 381 CA PHE A 23 -11.387 -0.655 14.287 1.00 0.00 C ATOM 382 C PHE A 23 -10.513 -0.820 13.032 1.00 0.00 C ATOM 383 O PHE A 23 -9.709 0.063 12.713 1.00 0.00 O ATOM 384 CB PHE A 23 -12.706 0.077 13.929 1.00 0.00 C ATOM 385 CG PHE A 23 -13.684 0.210 15.095 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.501 -0.858 15.469 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.780 1.396 15.821 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.382 -0.740 16.528 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.661 1.511 16.880 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.459 0.444 17.233 1.00 0.00 C ATOM 0 H PHE A 23 -10.981 1.047 15.447 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.626 -1.647 14.670 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.466 1.072 13.555 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -13.197 -0.459 13.117 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.444 -1.789 14.924 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -13.157 2.237 15.552 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.010 -1.574 16.804 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.724 2.438 17.431 1.00 0.00 H new ATOM 0 HZ PHE A 23 -16.145 0.535 18.062 1.00 0.00 H new ATOM 400 N ASN A 24 -10.692 -1.959 12.323 1.00 0.00 N ATOM 401 CA ASN A 24 -9.984 -2.258 11.050 1.00 0.00 C ATOM 402 C ASN A 24 -10.425 -1.294 9.920 1.00 0.00 C ATOM 403 O ASN A 24 -11.199 -0.361 10.158 1.00 0.00 O ATOM 404 CB ASN A 24 -10.248 -3.731 10.609 1.00 0.00 C ATOM 405 CG ASN A 24 -9.779 -4.786 11.616 1.00 0.00 C ATOM 406 OD1 ASN A 24 -8.830 -4.573 12.361 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.440 -5.940 11.630 1.00 0.00 N ATOM 0 H ASN A 24 -11.331 -2.699 12.615 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.918 -2.119 11.229 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.317 -3.860 10.437 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.748 -3.908 9.657 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.161 -6.680 12.274 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.226 -6.085 10.996 1.00 0.00 H new ATOM 414 N LEU A 25 -9.933 -1.544 8.688 1.00 0.00 N ATOM 415 CA LEU A 25 -10.261 -0.720 7.509 1.00 0.00 C ATOM 416 C LEU A 25 -11.796 -0.732 7.276 1.00 0.00 C ATOM 417 O LEU A 25 -12.439 0.305 7.371 1.00 0.00 O ATOM 418 CB LEU A 25 -9.444 -1.234 6.272 1.00 0.00 C ATOM 419 CG LEU A 25 -9.333 -0.304 5.000 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.598 -0.314 4.127 1.00 0.00 C ATOM 421 CD2 LEU A 25 -8.942 1.139 5.386 1.00 0.00 C ATOM 0 H LEU A 25 -9.301 -2.318 8.485 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.975 0.319 7.671 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.432 -1.453 6.612 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.884 -2.179 5.954 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.534 -0.728 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.454 0.345 3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.790 -1.328 3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.448 0.034 4.714 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.875 1.751 4.486 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.698 1.555 6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.977 1.131 5.892 1.00 0.00 H new ATOM 433 N LEU A 26 -12.376 -1.927 7.075 1.00 0.00 N ATOM 434 CA LEU A 26 -13.833 -2.082 6.835 1.00 0.00 C ATOM 435 C LEU A 26 -14.667 -1.859 8.120 1.00 0.00 C ATOM 436 O LEU A 26 -15.814 -1.412 8.027 1.00 0.00 O ATOM 437 CB LEU A 26 -14.161 -3.473 6.188 1.00 0.00 C ATOM 438 CG LEU A 26 -14.192 -3.537 4.625 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.254 -2.574 4.048 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.802 -3.285 4.020 1.00 0.00 C ATOM 0 H LEU A 26 -11.861 -2.807 7.073 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.118 -1.303 6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.425 -4.194 6.542 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.132 -3.800 6.560 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.482 -4.549 4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.252 -2.640 2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.238 -2.849 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.021 -1.553 4.350 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.863 -3.337 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.450 -2.297 4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.105 -4.042 4.381 1.00 0.00 H new ATOM 452 N GLN A 27 -14.098 -2.166 9.302 1.00 0.00 N ATOM 453 CA GLN A 27 -14.818 -2.014 10.590 1.00 0.00 C ATOM 454 C GLN A 27 -15.055 -0.529 10.923 1.00 0.00 C ATOM 455 O GLN A 27 -16.140 -0.153 11.376 1.00 0.00 O ATOM 456 CB GLN A 27 -14.063 -2.715 11.750 1.00 0.00 C ATOM 457 CG GLN A 27 -13.905 -4.240 11.590 1.00 0.00 C ATOM 458 CD GLN A 27 -15.234 -5.000 11.483 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.254 -4.599 12.048 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.231 -6.111 10.764 1.00 0.00 N ATOM 0 H GLN A 27 -13.146 -2.520 9.396 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.787 -2.500 10.477 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.073 -2.269 11.842 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.591 -2.514 12.682 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.311 -4.441 10.699 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.345 -4.628 12.441 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.373 -6.420 10.307 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.086 -6.658 10.667 1.00 0.00 H new ATOM 469 N PHE A 28 -14.046 0.317 10.684 1.00 0.00 N ATOM 470 CA PHE A 28 -14.178 1.772 10.894 1.00 0.00 C ATOM 471 C PHE A 28 -15.095 2.371 9.813 1.00 0.00 C ATOM 472 O PHE A 28 -15.862 3.308 10.067 1.00 0.00 O ATOM 473 CB PHE A 28 -12.798 2.473 10.890 1.00 0.00 C ATOM 474 CG PHE A 28 -12.896 3.959 11.243 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.129 4.353 12.560 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.815 4.952 10.262 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.276 5.684 12.884 1.00 0.00 C ATOM 478 CE2 PHE A 28 -12.954 6.288 10.594 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.191 6.650 11.904 1.00 0.00 C ATOM 0 H PHE A 28 -13.129 0.024 10.346 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.624 1.938 11.875 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.139 1.976 11.602 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.342 2.366 9.906 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.195 3.605 13.336 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.642 4.673 9.233 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.458 5.972 13.909 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -12.877 7.046 9.829 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.310 7.692 12.162 1.00 0.00 H new ATOM 489 N LEU A 29 -14.994 1.805 8.605 1.00 0.00 N ATOM 490 CA LEU A 29 -15.841 2.175 7.460 1.00 0.00 C ATOM 491 C LEU A 29 -17.336 1.874 7.736 1.00 0.00 C ATOM 492 O LEU A 29 -18.193 2.648 7.323 1.00 0.00 O ATOM 493 CB LEU A 29 -15.324 1.477 6.164 1.00 0.00 C ATOM 494 CG LEU A 29 -14.337 2.310 5.279 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.189 2.973 6.080 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.804 1.453 4.111 1.00 0.00 C ATOM 0 H LEU A 29 -14.318 1.072 8.391 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.771 3.252 7.309 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.829 0.549 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.185 1.205 5.554 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.912 3.140 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.547 3.532 5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.608 3.651 6.823 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.603 2.203 6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.119 2.048 3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.277 0.585 4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.638 1.120 3.493 1.00 0.00 H new ATOM 508 N GLN A 30 -17.630 0.772 8.464 1.00 0.00 N ATOM 509 CA GLN A 30 -19.014 0.387 8.816 1.00 0.00 C ATOM 510 C GLN A 30 -19.576 1.345 9.887 1.00 0.00 C ATOM 511 O GLN A 30 -20.774 1.630 9.898 1.00 0.00 O ATOM 512 CB GLN A 30 -19.081 -1.121 9.256 1.00 0.00 C ATOM 513 CG GLN A 30 -18.903 -1.420 10.766 1.00 0.00 C ATOM 514 CD GLN A 30 -20.216 -1.412 11.568 1.00 0.00 C ATOM 515 OE1 GLN A 30 -21.241 -1.874 11.101 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.198 -0.821 12.744 1.00 0.00 N ATOM 0 H GLN A 30 -16.921 0.131 8.820 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.648 0.480 7.934 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.044 -1.523 8.942 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.313 -1.668 8.709 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.427 -2.394 10.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.224 -0.682 11.194 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.325 -0.443 13.111 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.057 -0.741 13.288 1.00 0.00 H new ATOM 525 N LYS A 31 -18.687 1.832 10.786 1.00 0.00 N ATOM 526 CA LYS A 31 -19.046 2.833 11.819 1.00 0.00 C ATOM 527 C LYS A 31 -19.599 4.112 11.152 1.00 0.00 C ATOM 528 O LYS A 31 -20.760 4.507 11.374 1.00 0.00 O ATOM 529 CB LYS A 31 -17.796 3.186 12.692 1.00 0.00 C ATOM 530 CG LYS A 31 -17.212 2.010 13.510 1.00 0.00 C ATOM 531 CD LYS A 31 -18.166 1.488 14.600 1.00 0.00 C ATOM 532 CE LYS A 31 -18.486 2.548 15.664 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.441 2.043 16.675 1.00 0.00 N ATOM 0 H LYS A 31 -17.709 1.545 10.816 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.816 2.407 12.462 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.015 3.577 12.039 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.067 3.987 13.380 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.966 1.193 12.832 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.280 2.329 13.976 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.094 1.154 14.136 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.719 0.618 15.082 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.565 2.857 16.157 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.902 3.433 15.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.631 2.788 17.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.330 1.772 16.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.034 1.214 17.153 1.00 0.00 H new ATOM 547 N LEU A 32 -18.770 4.692 10.269 1.00 0.00 N ATOM 548 CA LEU A 32 -19.056 5.974 9.613 1.00 0.00 C ATOM 549 C LEU A 32 -20.149 5.836 8.530 1.00 0.00 C ATOM 550 O LEU A 32 -20.796 6.827 8.180 1.00 0.00 O ATOM 551 CB LEU A 32 -17.736 6.591 9.053 1.00 0.00 C ATOM 552 CG LEU A 32 -17.049 5.846 7.853 1.00 0.00 C ATOM 553 CD1 LEU A 32 -17.630 6.266 6.483 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.514 6.017 7.881 1.00 0.00 C ATOM 0 H LEU A 32 -17.879 4.281 9.990 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.460 6.662 10.356 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -17.947 7.613 8.740 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.017 6.650 9.870 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.272 4.787 7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.120 5.721 5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.695 6.037 6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.485 7.337 6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.073 5.488 7.036 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.265 7.076 7.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.119 5.608 8.811 1.00 0.00 H new ATOM 566 N ALA A 33 -20.312 4.617 7.975 1.00 0.00 N ATOM 567 CA ALA A 33 -21.320 4.338 6.937 1.00 0.00 C ATOM 568 C ALA A 33 -22.726 4.287 7.548 1.00 0.00 C ATOM 569 O ALA A 33 -23.608 5.066 7.169 1.00 0.00 O ATOM 570 CB ALA A 33 -21.012 3.018 6.211 1.00 0.00 C ATOM 0 H ALA A 33 -19.751 3.805 8.233 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.283 5.149 6.209 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.771 2.836 5.450 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.032 3.083 5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.014 2.198 6.930 1.00 0.00 H new ATOM 576 N LYS A 34 -22.917 3.361 8.505 1.00 0.00 N ATOM 577 CA LYS A 34 -24.238 3.082 9.096 1.00 0.00 C ATOM 578 C LYS A 34 -24.790 4.280 9.898 1.00 0.00 C ATOM 579 O LYS A 34 -26.012 4.477 9.927 1.00 0.00 O ATOM 580 CB LYS A 34 -24.194 1.799 9.964 1.00 0.00 C ATOM 581 CG LYS A 34 -23.786 0.528 9.175 1.00 0.00 C ATOM 582 CD LYS A 34 -24.038 -0.780 9.962 1.00 0.00 C ATOM 583 CE LYS A 34 -25.534 -1.097 10.122 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.783 -2.351 10.883 1.00 0.00 N ATOM 0 H LYS A 34 -22.165 2.788 8.888 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.929 2.915 8.270 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.491 1.949 10.783 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.175 1.639 10.411 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.342 0.495 8.238 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.729 0.592 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.548 -1.608 9.449 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.580 -0.700 10.948 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -26.024 -0.266 10.630 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.990 -1.180 9.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.807 -2.513 10.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.342 -3.151 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -25.374 -2.266 11.836 1.00 0.00 H new ATOM 598 N GLU A 35 -23.897 5.098 10.511 1.00 0.00 N ATOM 599 CA GLU A 35 -24.318 6.336 11.221 1.00 0.00 C ATOM 600 C GLU A 35 -24.908 7.370 10.228 1.00 0.00 C ATOM 601 O GLU A 35 -25.724 8.214 10.606 1.00 0.00 O ATOM 602 CB GLU A 35 -23.136 6.976 11.998 1.00 0.00 C ATOM 603 CG GLU A 35 -22.034 7.561 11.093 1.00 0.00 C ATOM 604 CD GLU A 35 -20.959 8.355 11.847 1.00 0.00 C ATOM 605 OE1 GLU A 35 -20.166 7.742 12.590 1.00 0.00 O ATOM 606 OE2 GLU A 35 -20.907 9.596 11.701 1.00 0.00 O ATOM 0 H GLU A 35 -22.892 4.927 10.529 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.088 6.049 11.937 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -23.523 7.767 12.640 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -22.694 6.223 12.651 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.555 6.747 10.550 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.496 8.211 10.350 1.00 0.00 H new ATOM 613 N SER A 36 -24.473 7.283 8.952 1.00 0.00 N ATOM 614 CA SER A 36 -24.931 8.168 7.860 1.00 0.00 C ATOM 615 C SER A 36 -26.232 7.643 7.207 1.00 0.00 C ATOM 616 O SER A 36 -26.721 8.224 6.228 1.00 0.00 O ATOM 617 CB SER A 36 -23.802 8.297 6.813 1.00 0.00 C ATOM 618 OG SER A 36 -22.614 8.778 7.415 1.00 0.00 O ATOM 0 H SER A 36 -23.788 6.590 8.649 1.00 0.00 H new ATOM 0 HA SER A 36 -25.160 9.150 8.275 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.615 7.328 6.351 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.113 8.974 6.017 1.00 0.00 H new ATOM 0 HG SER A 36 -22.045 8.021 7.666 1.00 0.00 H new ATOM 624 N GLY A 37 -26.785 6.549 7.767 1.00 0.00 N ATOM 625 CA GLY A 37 -28.035 5.957 7.286 1.00 0.00 C ATOM 626 C GLY A 37 -27.839 5.126 6.028 1.00 0.00 C ATOM 627 O GLY A 37 -28.674 5.155 5.120 1.00 0.00 O ATOM 0 H GLY A 37 -26.375 6.058 8.561 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.461 5.330 8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.755 6.750 7.085 1.00 0.00 H new ATOM 631 N PHE A 38 -26.710 4.406 5.970 1.00 0.00 N ATOM 632 CA PHE A 38 -26.350 3.554 4.825 1.00 0.00 C ATOM 633 C PHE A 38 -27.224 2.279 4.802 1.00 0.00 C ATOM 634 O PHE A 38 -27.072 1.406 5.663 1.00 0.00 O ATOM 635 CB PHE A 38 -24.835 3.204 4.907 1.00 0.00 C ATOM 636 CG PHE A 38 -24.320 2.185 3.886 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.481 2.387 2.513 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.674 1.022 4.305 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.014 1.459 1.601 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.210 0.104 3.393 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.379 0.318 2.042 1.00 0.00 C ATOM 0 H PHE A 38 -26.017 4.397 6.718 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.536 4.091 3.895 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -24.264 4.125 4.790 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.625 2.824 5.907 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.976 3.279 2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.536 0.840 5.361 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.147 1.628 0.543 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.710 -0.790 3.737 1.00 0.00 H new ATOM 0 HZ PHE A 38 -23.014 -0.407 1.330 1.00 0.00 H new ATOM 651 N ASP A 39 -28.149 2.204 3.823 1.00 0.00 N ATOM 652 CA ASP A 39 -28.971 1.008 3.564 1.00 0.00 C ATOM 653 C ASP A 39 -28.149 0.012 2.731 1.00 0.00 C ATOM 654 O ASP A 39 -28.127 0.086 1.489 1.00 0.00 O ATOM 655 CB ASP A 39 -30.293 1.364 2.822 1.00 0.00 C ATOM 656 CG ASP A 39 -31.234 2.275 3.630 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.655 1.874 4.733 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.569 3.384 3.165 1.00 0.00 O ATOM 0 H ASP A 39 -28.346 2.977 3.187 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.247 0.564 4.520 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.049 1.854 1.880 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.819 0.442 2.575 1.00 0.00 H new ATOM 663 N GLY A 40 -27.419 -0.859 3.434 1.00 0.00 N ATOM 664 CA GLY A 40 -26.627 -1.904 2.804 1.00 0.00 C ATOM 665 C GLY A 40 -25.578 -2.479 3.744 1.00 0.00 C ATOM 666 O GLY A 40 -25.491 -2.083 4.920 1.00 0.00 O ATOM 0 H GLY A 40 -27.365 -0.855 4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.287 -2.703 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.136 -1.501 1.918 1.00 0.00 H new ATOM 670 N GLU A 41 -24.781 -3.412 3.210 1.00 0.00 N ATOM 671 CA GLU A 41 -23.661 -4.045 3.919 1.00 0.00 C ATOM 672 C GLU A 41 -22.355 -3.297 3.586 1.00 0.00 C ATOM 673 O GLU A 41 -22.176 -2.814 2.458 1.00 0.00 O ATOM 674 CB GLU A 41 -23.561 -5.547 3.523 1.00 0.00 C ATOM 675 CG GLU A 41 -23.226 -5.803 2.040 1.00 0.00 C ATOM 676 CD GLU A 41 -23.361 -7.277 1.642 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.571 -8.106 2.134 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.262 -7.620 0.852 1.00 0.00 O ATOM 0 H GLU A 41 -24.898 -3.755 2.256 1.00 0.00 H new ATOM 0 HA GLU A 41 -23.829 -3.990 4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -22.798 -6.021 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.508 -6.034 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.886 -5.202 1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.207 -5.470 1.840 1.00 0.00 H new ATOM 685 N LEU A 42 -21.462 -3.188 4.587 1.00 0.00 N ATOM 686 CA LEU A 42 -20.125 -2.564 4.438 1.00 0.00 C ATOM 687 C LEU A 42 -19.256 -3.303 3.395 1.00 0.00 C ATOM 688 O LEU A 42 -18.303 -2.737 2.858 1.00 0.00 O ATOM 689 CB LEU A 42 -19.363 -2.523 5.790 1.00 0.00 C ATOM 690 CG LEU A 42 -19.102 -3.916 6.480 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.750 -3.940 7.220 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.246 -4.294 7.442 1.00 0.00 C ATOM 0 H LEU A 42 -21.645 -3.531 5.530 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.302 -1.546 4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.402 -2.035 5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.926 -1.897 6.482 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.066 -4.660 5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.606 -4.916 7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -16.944 -3.752 6.511 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.743 -3.169 7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.032 -5.260 7.900 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.333 -3.535 8.220 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.183 -4.354 6.888 1.00 0.00 H new ATOM 704 N ALA A 43 -19.599 -4.573 3.139 1.00 0.00 N ATOM 705 CA ALA A 43 -18.958 -5.391 2.092 1.00 0.00 C ATOM 706 C ALA A 43 -19.190 -4.791 0.693 1.00 0.00 C ATOM 707 O ALA A 43 -18.340 -4.903 -0.194 1.00 0.00 O ATOM 708 CB ALA A 43 -19.498 -6.827 2.150 1.00 0.00 C ATOM 0 H ALA A 43 -20.330 -5.066 3.652 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.884 -5.401 2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.021 -7.427 1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.281 -7.258 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.576 -6.817 1.989 1.00 0.00 H new ATOM 714 N ASP A 44 -20.355 -4.148 0.526 1.00 0.00 N ATOM 715 CA ASP A 44 -20.791 -3.538 -0.744 1.00 0.00 C ATOM 716 C ASP A 44 -20.740 -1.990 -0.641 1.00 0.00 C ATOM 717 O ASP A 44 -21.261 -1.270 -1.508 1.00 0.00 O ATOM 718 CB ASP A 44 -22.219 -4.064 -1.078 1.00 0.00 C ATOM 719 CG ASP A 44 -22.666 -3.796 -2.526 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.041 -4.346 -3.458 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.647 -3.051 -2.747 1.00 0.00 O ATOM 0 H ASP A 44 -21.033 -4.034 1.280 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.121 -3.818 -1.557 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.251 -5.138 -0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.933 -3.601 -0.397 1.00 0.00 H new ATOM 726 N LEU A 45 -20.073 -1.492 0.424 1.00 0.00 N ATOM 727 CA LEU A 45 -19.844 -0.053 0.644 1.00 0.00 C ATOM 728 C LEU A 45 -18.848 0.470 -0.417 1.00 0.00 C ATOM 729 O LEU A 45 -17.658 0.150 -0.358 1.00 0.00 O ATOM 730 CB LEU A 45 -19.285 0.177 2.079 1.00 0.00 C ATOM 731 CG LEU A 45 -19.088 1.653 2.527 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.419 2.431 2.570 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.364 1.708 3.885 1.00 0.00 C ATOM 0 H LEU A 45 -19.678 -2.082 1.156 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.784 0.491 0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.958 -0.306 2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.324 -0.332 2.155 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.464 2.144 1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -20.231 3.456 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.870 2.436 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.098 1.951 3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.233 2.747 4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.957 1.185 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.388 1.230 3.797 1.00 0.00 H new ATOM 745 N THR A 46 -19.356 1.230 -1.406 1.00 0.00 N ATOM 746 CA THR A 46 -18.546 1.735 -2.536 1.00 0.00 C ATOM 747 C THR A 46 -17.586 2.852 -2.067 1.00 0.00 C ATOM 748 O THR A 46 -17.967 3.670 -1.215 1.00 0.00 O ATOM 749 CB THR A 46 -19.465 2.273 -3.684 1.00 0.00 C ATOM 750 OG1 THR A 46 -20.213 3.414 -3.232 1.00 0.00 O ATOM 751 CG2 THR A 46 -20.448 1.198 -4.186 1.00 0.00 C ATOM 0 H THR A 46 -20.336 1.511 -1.446 1.00 0.00 H new ATOM 0 HA THR A 46 -17.956 0.903 -2.920 1.00 0.00 H new ATOM 0 HB THR A 46 -18.812 2.556 -4.509 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.782 3.741 -3.960 1.00 0.00 H new ATOM 0 HG21 THR A 46 -21.066 1.613 -4.982 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.889 0.344 -4.569 1.00 0.00 H new ATOM 0 HG23 THR A 46 -21.085 0.875 -3.363 1.00 0.00 H new ATOM 759 N ASP A 47 -16.360 2.886 -2.638 1.00 0.00 N ATOM 760 CA ASP A 47 -15.304 3.872 -2.275 1.00 0.00 C ATOM 761 C ASP A 47 -15.786 5.331 -2.441 1.00 0.00 C ATOM 762 O ASP A 47 -15.360 6.218 -1.699 1.00 0.00 O ATOM 763 CB ASP A 47 -14.017 3.628 -3.108 1.00 0.00 C ATOM 764 CG ASP A 47 -14.236 3.739 -4.628 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.613 2.724 -5.258 1.00 0.00 O ATOM 766 OD2 ASP A 47 -14.064 4.836 -5.197 1.00 0.00 O ATOM 0 H ASP A 47 -16.070 2.232 -3.365 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.076 3.723 -1.220 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.257 4.348 -2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.627 2.637 -2.877 1.00 0.00 H new ATOM 771 N ASP A 48 -16.701 5.538 -3.404 1.00 0.00 N ATOM 772 CA ASP A 48 -17.338 6.849 -3.680 1.00 0.00 C ATOM 773 C ASP A 48 -17.971 7.457 -2.405 1.00 0.00 C ATOM 774 O ASP A 48 -17.853 8.665 -2.157 1.00 0.00 O ATOM 775 CB ASP A 48 -18.417 6.678 -4.784 1.00 0.00 C ATOM 776 CG ASP A 48 -19.130 7.997 -5.168 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.576 8.773 -5.975 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.256 8.252 -4.677 1.00 0.00 O ATOM 0 H ASP A 48 -17.026 4.795 -4.022 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.566 7.538 -4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.950 6.256 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -19.162 5.959 -4.443 1.00 0.00 H new ATOM 783 N ILE A 49 -18.617 6.593 -1.603 1.00 0.00 N ATOM 784 CA ILE A 49 -19.267 6.982 -0.336 1.00 0.00 C ATOM 785 C ILE A 49 -18.223 7.463 0.688 1.00 0.00 C ATOM 786 O ILE A 49 -18.423 8.484 1.355 1.00 0.00 O ATOM 787 CB ILE A 49 -20.097 5.780 0.266 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.228 5.347 -0.729 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.675 6.115 1.668 1.00 0.00 C ATOM 790 CD1 ILE A 49 -22.027 4.118 -0.313 1.00 0.00 C ATOM 0 H ILE A 49 -18.704 5.599 -1.815 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.951 7.803 -0.553 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.415 4.940 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.917 6.182 -0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.778 5.155 -1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.238 5.260 2.043 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -19.858 6.341 2.354 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.335 6.979 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.783 3.903 -1.068 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.357 3.264 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.513 4.307 0.644 1.00 0.00 H new ATOM 802 N LEU A 50 -17.105 6.720 0.792 1.00 0.00 N ATOM 803 CA LEU A 50 -16.053 7.005 1.783 1.00 0.00 C ATOM 804 C LEU A 50 -15.394 8.356 1.517 1.00 0.00 C ATOM 805 O LEU A 50 -15.285 9.183 2.425 1.00 0.00 O ATOM 806 CB LEU A 50 -14.973 5.883 1.829 1.00 0.00 C ATOM 807 CG LEU A 50 -15.432 4.503 2.390 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.350 4.684 3.602 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.089 3.617 1.322 1.00 0.00 C ATOM 0 H LEU A 50 -16.908 5.914 0.198 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.542 7.039 2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.594 5.732 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.138 6.237 2.433 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.532 3.980 2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.657 3.707 3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -15.816 5.221 4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.232 5.254 3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.388 2.669 1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -16.967 4.122 0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.378 3.430 0.517 1.00 0.00 H new ATOM 821 N ILE A 51 -14.984 8.583 0.266 1.00 0.00 N ATOM 822 CA ILE A 51 -14.321 9.831 -0.119 1.00 0.00 C ATOM 823 C ILE A 51 -15.258 11.010 0.167 1.00 0.00 C ATOM 824 O ILE A 51 -14.933 11.813 1.014 1.00 0.00 O ATOM 825 CB ILE A 51 -13.788 9.806 -1.614 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.463 8.964 -1.721 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.545 11.233 -2.173 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.535 7.542 -1.198 1.00 0.00 C ATOM 0 H ILE A 51 -15.100 7.917 -0.498 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.424 9.953 0.488 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.566 9.336 -2.216 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.161 8.930 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.677 9.490 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.181 11.165 -3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.479 11.794 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.804 11.743 -1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.566 7.059 -1.323 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.800 7.556 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.291 6.988 -1.754 1.00 0.00 H new ATOM 840 N TYR A 52 -16.452 11.011 -0.450 1.00 0.00 N ATOM 841 CA TYR A 52 -17.499 12.046 -0.239 1.00 0.00 C ATOM 842 C TYR A 52 -17.739 12.378 1.266 1.00 0.00 C ATOM 843 O TYR A 52 -17.625 13.542 1.677 1.00 0.00 O ATOM 844 CB TYR A 52 -18.833 11.581 -0.895 1.00 0.00 C ATOM 845 CG TYR A 52 -20.040 12.492 -0.606 1.00 0.00 C ATOM 846 CD1 TYR A 52 -20.201 13.711 -1.266 1.00 0.00 C ATOM 847 CD2 TYR A 52 -21.022 12.133 0.332 1.00 0.00 C ATOM 848 CE1 TYR A 52 -21.276 14.539 -0.996 1.00 0.00 C ATOM 849 CE2 TYR A 52 -22.099 12.958 0.597 1.00 0.00 C ATOM 850 CZ TYR A 52 -22.223 14.156 -0.072 1.00 0.00 C ATOM 851 OH TYR A 52 -23.288 14.988 0.210 1.00 0.00 O ATOM 0 H TYR A 52 -16.728 10.290 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 52 -17.140 12.961 -0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.690 11.520 -1.974 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.063 10.574 -0.546 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -19.472 14.014 -2.003 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.934 11.193 0.857 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -21.373 15.484 -1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.840 12.665 1.326 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.119 15.462 1.051 1.00 0.00 H new ATOM 861 N HIS A 53 -18.029 11.329 2.069 1.00 0.00 N ATOM 862 CA HIS A 53 -18.475 11.470 3.483 1.00 0.00 C ATOM 863 C HIS A 53 -17.395 12.132 4.350 1.00 0.00 C ATOM 864 O HIS A 53 -17.668 13.077 5.110 1.00 0.00 O ATOM 865 CB HIS A 53 -18.861 10.087 4.086 1.00 0.00 C ATOM 866 CG HIS A 53 -19.340 10.148 5.517 1.00 0.00 C ATOM 867 ND1 HIS A 53 -18.623 9.624 6.571 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.462 10.678 6.060 1.00 0.00 C ATOM 869 CE1 HIS A 53 -19.280 9.832 7.695 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.400 10.467 7.415 1.00 0.00 N ATOM 0 H HIS A 53 -17.962 10.359 1.760 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.355 12.113 3.480 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.643 9.641 3.472 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -17.996 9.425 4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.258 11.175 5.526 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -18.955 9.532 8.680 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -21.105 10.755 8.094 1.00 0.00 H new ATOM 879 N LEU A 54 -16.169 11.637 4.202 1.00 0.00 N ATOM 880 CA LEU A 54 -15.026 12.086 4.998 1.00 0.00 C ATOM 881 C LEU A 54 -14.487 13.415 4.462 1.00 0.00 C ATOM 882 O LEU A 54 -13.902 14.186 5.199 1.00 0.00 O ATOM 883 CB LEU A 54 -13.925 10.992 5.042 1.00 0.00 C ATOM 884 CG LEU A 54 -14.204 9.765 5.974 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.510 10.197 7.418 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.299 8.840 5.428 1.00 0.00 C ATOM 0 H LEU A 54 -15.938 10.910 3.525 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.357 12.256 6.022 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.768 10.623 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -12.992 11.458 5.359 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.281 9.185 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.697 9.315 8.030 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.659 10.745 7.822 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.391 10.838 7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.449 8.008 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.230 9.398 5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -14.998 8.456 4.453 1.00 0.00 H new ATOM 898 N LYS A 55 -14.714 13.679 3.177 1.00 0.00 N ATOM 899 CA LYS A 55 -14.244 14.892 2.505 1.00 0.00 C ATOM 900 C LYS A 55 -15.078 16.110 2.937 1.00 0.00 C ATOM 901 O LYS A 55 -14.610 17.236 2.844 1.00 0.00 O ATOM 902 CB LYS A 55 -14.330 14.664 0.989 1.00 0.00 C ATOM 903 CG LYS A 55 -13.432 15.533 0.111 1.00 0.00 C ATOM 904 CD LYS A 55 -13.330 14.965 -1.323 1.00 0.00 C ATOM 905 CE LYS A 55 -14.710 14.769 -1.986 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.600 14.571 -3.455 1.00 0.00 N ATOM 0 H LYS A 55 -15.235 13.051 2.565 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.211 15.100 2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -14.093 13.619 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -15.363 14.822 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -13.827 16.548 0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.437 15.594 0.552 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.730 15.639 -1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.806 14.010 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.207 13.907 -1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.336 15.638 -1.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.549 14.443 -3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.149 15.404 -3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.024 13.727 -3.649 1.00 0.00 H new ATOM 920 N MET A 56 -16.331 15.864 3.382 1.00 0.00 N ATOM 921 CA MET A 56 -17.203 16.917 3.946 1.00 0.00 C ATOM 922 C MET A 56 -16.673 17.402 5.320 1.00 0.00 C ATOM 923 O MET A 56 -16.532 18.614 5.543 1.00 0.00 O ATOM 924 CB MET A 56 -18.680 16.422 4.072 1.00 0.00 C ATOM 925 CG MET A 56 -19.369 16.109 2.728 1.00 0.00 C ATOM 926 SD MET A 56 -21.126 15.707 2.908 1.00 0.00 S ATOM 927 CE MET A 56 -21.072 14.231 3.927 1.00 0.00 C ATOM 0 H MET A 56 -16.762 14.940 3.361 1.00 0.00 H new ATOM 0 HA MET A 56 -17.187 17.761 3.256 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.697 15.525 4.692 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.261 17.182 4.595 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.265 16.967 2.064 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.858 15.273 2.250 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.452 13.382 3.359 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.043 14.034 4.228 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.688 14.379 4.814 1.00 0.00 H new