USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 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 18 TYR OH : rot 180:sc= 0.363 USER MOD Set 1.2: A 53 THR OG1 : rot -105:sc= 2.23 USER MOD Set 2.1: A 14 GLN : amide:sc= -0.0293 K(o=0.02,f=-3.6!) USER MOD Set 2.2: A 63 TYR OH : rot 180:sc= 0.0495 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 91:sc= 1.27 USER MOD Single : A 19 THR OG1 : rot -120:sc= -0.688 USER MOD Single : A 22 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.14) USER MOD Single : A 23 ASN : amide:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 30 SER OG : rot 180:sc=-0.00565 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.336 USER MOD Single : A 35 TYR OH : rot 130:sc= -0.77 USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.283 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.649 X(o=-0.65,f=-0.19) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -31:sc= 0.827 USER MOD Single : A 68 HIS : no HD1:sc= 0.549 K(o=0.55,f=-2.7!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.63! USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.580 7.062 7.615 1.00 10.00 N ATOM 46 CA PRO A 5 4.424 5.618 7.438 1.00 10.00 C ATOM 47 C PRO A 5 5.577 5.019 6.646 1.00 10.00 C ATOM 48 O PRO A 5 6.118 5.656 5.737 1.00 10.00 O ATOM 49 CB PRO A 5 3.123 5.505 6.645 1.00 10.00 C ATOM 50 CG PRO A 5 3.057 6.760 5.849 1.00 10.00 C ATOM 51 CD PRO A 5 3.736 7.825 6.677 1.00 10.00 C ATOM 0 HA PRO A 5 4.411 5.082 8.387 1.00 10.00 H new ATOM 0 HB2 PRO A 5 3.127 4.626 6.000 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.262 5.410 7.307 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.557 6.637 4.888 1.00 10.00 H new ATOM 0 HG3 PRO A 5 2.023 7.032 5.638 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.333 8.494 6.056 1.00 10.00 H new ATOM 0 HD3 PRO A 5 3.010 8.443 7.205 1.00 10.00 H new ATOM 59 N VAL A 6 5.950 3.797 7.020 1.00 10.00 N ATOM 60 CA VAL A 6 6.965 3.012 6.314 1.00 10.00 C ATOM 61 C VAL A 6 8.267 3.817 6.104 1.00 10.00 C ATOM 62 O VAL A 6 8.614 4.674 6.916 1.00 10.00 O ATOM 63 CB VAL A 6 6.407 2.444 4.963 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.968 2.027 5.105 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.524 3.403 3.810 1.00 10.00 C ATOM 0 H VAL A 6 5.554 3.318 7.829 1.00 10.00 H new ATOM 0 HA VAL A 6 7.218 2.160 6.946 1.00 10.00 H new ATOM 0 HB VAL A 6 7.032 1.580 4.737 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.607 1.637 4.153 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.887 1.253 5.869 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.367 2.888 5.396 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.118 2.941 2.910 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.966 4.312 4.035 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.573 3.652 3.649 1.00 10.00 H new ATOM 75 N ALA A 7 8.987 3.494 5.035 1.00 10.00 N ATOM 76 CA ALA A 7 10.227 4.154 4.635 1.00 10.00 C ATOM 77 C ALA A 7 10.078 5.662 4.337 1.00 10.00 C ATOM 78 O ALA A 7 11.005 6.264 3.793 1.00 10.00 O ATOM 79 CB ALA A 7 10.743 3.441 3.400 1.00 10.00 C ATOM 0 H ALA A 7 8.716 2.742 4.402 1.00 10.00 H new ATOM 0 HA ALA A 7 10.920 4.092 5.474 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.671 3.908 3.071 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.928 2.393 3.636 1.00 10.00 H new ATOM 0 HB3 ALA A 7 10.001 3.509 2.604 1.00 10.00 H new ATOM 85 N GLU A 8 8.917 6.252 4.650 1.00 10.00 N ATOM 86 CA GLU A 8 8.667 7.699 4.488 1.00 10.00 C ATOM 87 C GLU A 8 8.432 8.116 3.040 1.00 10.00 C ATOM 88 O GLU A 8 7.460 8.805 2.739 1.00 10.00 O ATOM 89 CB GLU A 8 9.805 8.539 5.061 1.00 10.00 C ATOM 90 CG GLU A 8 9.926 8.492 6.567 1.00 10.00 C ATOM 91 CD GLU A 8 10.939 9.491 7.069 1.00 10.00 C ATOM 92 OE1 GLU A 8 12.152 9.228 6.955 1.00 10.00 O ATOM 93 OE2 GLU A 8 10.519 10.539 7.606 1.00 10.00 O ATOM 0 H GLU A 8 8.118 5.741 5.025 1.00 10.00 H new ATOM 0 HA GLU A 8 7.750 7.886 5.047 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.744 8.201 4.624 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.665 9.575 4.753 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.955 8.698 7.018 1.00 10.00 H new ATOM 0 HG3 GLU A 8 10.216 7.489 6.879 1.00 10.00 H new ATOM 100 N CYS A 9 9.314 7.696 2.145 1.00 10.00 N ATOM 101 CA CYS A 9 9.309 8.203 0.775 1.00 10.00 C ATOM 102 C CYS A 9 8.149 7.633 -0.024 1.00 10.00 C ATOM 103 O CYS A 9 7.892 8.059 -1.144 1.00 10.00 O ATOM 104 CB CYS A 9 10.606 7.842 0.062 1.00 10.00 C ATOM 105 SG CYS A 9 12.128 8.396 0.879 1.00 10.00 S ATOM 0 H CYS A 9 10.041 7.008 2.339 1.00 10.00 H new ATOM 0 HA CYS A 9 9.206 9.286 0.838 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.649 6.759 -0.051 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.578 8.266 -0.942 1.00 10.00 H new ATOM 110 N VAL A 10 7.470 6.655 0.543 1.00 10.00 N ATOM 111 CA VAL A 10 6.364 6.022 -0.145 1.00 10.00 C ATOM 112 C VAL A 10 5.055 6.627 0.360 1.00 10.00 C ATOM 113 O VAL A 10 4.867 6.790 1.569 1.00 10.00 O ATOM 114 CB VAL A 10 6.373 4.474 0.034 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.605 4.013 0.794 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.111 3.971 0.726 1.00 10.00 C ATOM 0 H VAL A 10 7.664 6.284 1.473 1.00 10.00 H new ATOM 0 HA VAL A 10 6.465 6.208 -1.214 1.00 10.00 H new ATOM 0 HB VAL A 10 6.400 4.044 -0.967 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.581 2.929 0.902 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.501 4.303 0.245 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.618 4.476 1.781 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.160 2.887 0.830 1.00 10.00 H new ATOM 0 HG22 VAL A 10 5.031 4.427 1.713 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.238 4.239 0.131 1.00 10.00 H new ATOM 126 N GLU A 11 4.170 6.988 -0.555 1.00 10.00 N ATOM 127 CA GLU A 11 2.908 7.589 -0.172 1.00 10.00 C ATOM 128 C GLU A 11 1.786 7.045 -1.034 1.00 10.00 C ATOM 129 O GLU A 11 1.885 7.055 -2.260 1.00 10.00 O ATOM 130 CB GLU A 11 2.967 9.112 -0.299 1.00 10.00 C ATOM 131 CG GLU A 11 1.661 9.801 0.071 1.00 10.00 C ATOM 132 CD GLU A 11 1.738 11.308 -0.033 1.00 10.00 C ATOM 133 OE1 GLU A 11 1.575 11.831 -1.154 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.971 11.974 0.997 1.00 10.00 O ATOM 0 H GLU A 11 4.303 6.876 -1.560 1.00 10.00 H new ATOM 0 HA GLU A 11 2.715 7.336 0.871 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.763 9.492 0.341 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.229 9.374 -1.324 1.00 10.00 H new ATOM 0 HG2 GLU A 11 0.867 9.437 -0.581 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.387 9.526 1.090 1.00 10.00 H new ATOM 141 N TYR A 12 0.740 6.542 -0.403 1.00 10.00 N ATOM 142 CA TYR A 12 -0.405 6.052 -1.141 1.00 10.00 C ATOM 143 C TYR A 12 -1.443 7.136 -1.362 1.00 10.00 C ATOM 144 O TYR A 12 -1.428 8.190 -0.721 1.00 10.00 O ATOM 145 CB TYR A 12 -1.050 4.834 -0.463 1.00 10.00 C ATOM 146 CG TYR A 12 -1.442 4.996 1.001 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.724 6.259 1.498 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.520 3.920 1.885 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.079 6.454 2.815 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.875 4.108 3.207 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.164 5.208 3.683 1.00 10.00 C ATOM 152 OH TYR A 12 -2.507 5.565 4.982 1.00 10.00 O ATOM 0 H TYR A 12 0.662 6.463 0.611 1.00 10.00 H new ATOM 0 HA TYR A 12 -0.027 5.738 -2.114 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.943 4.563 -1.027 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.358 3.995 -0.540 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.664 7.111 0.837 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.299 2.924 1.531 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.286 7.438 3.209 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.901 3.246 3.857 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.562 4.760 5.539 1.00 10.00 H new ATOM 162 N PHE A 13 -2.318 6.859 -2.299 1.00 10.00 N ATOM 163 CA PHE A 13 -3.487 7.665 -2.543 1.00 10.00 C ATOM 164 C PHE A 13 -4.617 6.716 -2.893 1.00 10.00 C ATOM 165 O PHE A 13 -4.372 5.583 -3.306 1.00 10.00 O ATOM 166 CB PHE A 13 -3.226 8.666 -3.672 1.00 10.00 C ATOM 167 CG PHE A 13 -4.303 9.701 -3.832 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.354 10.805 -2.991 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.261 9.575 -4.823 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.340 11.760 -3.139 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.251 10.528 -4.975 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.290 11.622 -4.131 1.00 10.00 C ATOM 0 H PHE A 13 -2.235 6.055 -2.922 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.748 8.251 -1.662 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.277 9.169 -3.485 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.118 8.121 -4.610 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -3.614 10.918 -2.212 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.235 8.722 -5.485 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -5.368 12.614 -2.479 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.993 10.418 -5.752 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.063 12.368 -4.247 1.00 10.00 H new ATOM 182 N GLN A 14 -5.840 7.141 -2.683 1.00 10.00 N ATOM 183 CA GLN A 14 -6.975 6.283 -2.942 1.00 10.00 C ATOM 184 C GLN A 14 -7.669 6.665 -4.243 1.00 10.00 C ATOM 185 O GLN A 14 -8.536 7.540 -4.277 1.00 10.00 O ATOM 186 CB GLN A 14 -7.961 6.278 -1.759 1.00 10.00 C ATOM 187 CG GLN A 14 -8.432 7.653 -1.278 1.00 10.00 C ATOM 188 CD GLN A 14 -7.376 8.412 -0.492 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.596 9.178 -1.055 1.00 10.00 O ATOM 190 NE2 GLN A 14 -7.343 8.207 0.814 1.00 10.00 N ATOM 0 H GLN A 14 -6.076 8.070 -2.335 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.599 5.266 -3.055 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.836 5.694 -2.043 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.491 5.762 -0.921 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -8.730 8.249 -2.141 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -9.318 7.528 -0.655 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -8.006 7.564 1.246 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -6.654 8.692 1.389 1.00 10.00 H new ATOM 199 N SER A 15 -7.279 5.984 -5.310 1.00 10.00 N ATOM 200 CA SER A 15 -7.905 6.147 -6.604 1.00 10.00 C ATOM 201 C SER A 15 -9.113 5.218 -6.679 1.00 10.00 C ATOM 202 O SER A 15 -9.164 4.301 -7.497 1.00 10.00 O ATOM 203 CB SER A 15 -6.896 5.823 -7.712 1.00 10.00 C ATOM 204 OG SER A 15 -5.736 6.633 -7.599 1.00 10.00 O ATOM 0 H SER A 15 -6.519 5.304 -5.298 1.00 10.00 H new ATOM 0 HA SER A 15 -8.235 7.177 -6.739 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.616 4.771 -7.657 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.359 5.979 -8.687 1.00 10.00 H new ATOM 0 HG SER A 15 -5.069 6.174 -7.046 1.00 10.00 H new ATOM 210 N TRP A 16 -10.057 5.448 -5.768 1.00 10.00 N ATOM 211 CA TRP A 16 -11.245 4.612 -5.607 1.00 10.00 C ATOM 212 C TRP A 16 -10.864 3.210 -5.117 1.00 10.00 C ATOM 213 O TRP A 16 -10.721 2.994 -3.917 1.00 10.00 O ATOM 214 CB TRP A 16 -12.072 4.551 -6.901 1.00 10.00 C ATOM 215 CG TRP A 16 -13.413 3.917 -6.709 1.00 10.00 C ATOM 216 CD1 TRP A 16 -14.375 4.300 -5.819 1.00 10.00 C ATOM 217 CD2 TRP A 16 -13.948 2.797 -7.419 1.00 10.00 C ATOM 218 NE1 TRP A 16 -15.470 3.483 -5.929 1.00 10.00 N ATOM 219 CE2 TRP A 16 -15.236 2.554 -6.904 1.00 10.00 C ATOM 220 CE3 TRP A 16 -13.462 1.975 -8.438 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -16.046 1.524 -7.379 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -14.266 0.954 -8.907 1.00 10.00 C ATOM 223 CH2 TRP A 16 -15.544 0.738 -8.378 1.00 10.00 C ATOM 0 H TRP A 16 -10.018 6.229 -5.113 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.875 5.072 -4.846 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -12.206 5.561 -7.288 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -11.517 3.992 -7.654 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -14.286 5.126 -5.129 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -16.322 3.556 -5.373 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -12.477 2.134 -8.851 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -17.032 1.354 -6.973 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -13.902 0.312 -9.695 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -16.147 -0.068 -8.768 1.00 10.00 H new ATOM 234 N ARG A 17 -10.651 2.277 -6.039 1.00 10.00 N ATOM 235 CA ARG A 17 -10.328 0.900 -5.674 1.00 10.00 C ATOM 236 C ARG A 17 -8.877 0.598 -6.051 1.00 10.00 C ATOM 237 O ARG A 17 -8.546 -0.486 -6.525 1.00 10.00 O ATOM 238 CB ARG A 17 -11.293 -0.066 -6.373 1.00 10.00 C ATOM 239 CG ARG A 17 -11.325 -1.454 -5.751 1.00 10.00 C ATOM 240 CD ARG A 17 -12.389 -2.335 -6.387 1.00 10.00 C ATOM 241 NE ARG A 17 -12.119 -2.607 -7.796 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.799 -3.492 -8.526 1.00 10.00 C ATOM 243 NH1 ARG A 17 -13.798 -4.186 -7.984 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.469 -3.687 -9.796 1.00 10.00 N ATOM 0 H ARG A 17 -10.696 2.448 -7.044 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.439 0.769 -4.598 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -12.297 0.357 -6.349 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -11.009 -0.154 -7.422 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -10.349 -1.925 -5.864 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -11.516 -1.368 -4.681 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.449 -3.278 -5.843 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -13.361 -1.851 -6.293 1.00 10.00 H new ATOM 0 HE ARG A 17 -11.366 -2.089 -8.249 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -14.047 -4.042 -7.005 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -14.314 -4.861 -8.548 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -11.699 -3.161 -10.209 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.986 -4.363 -10.359 1.00 10.00 H new ATOM 258 N TYR A 18 -8.020 1.573 -5.801 1.00 10.00 N ATOM 259 CA TYR A 18 -6.622 1.507 -6.181 1.00 10.00 C ATOM 260 C TYR A 18 -5.818 2.334 -5.200 1.00 10.00 C ATOM 261 O TYR A 18 -5.811 3.561 -5.282 1.00 10.00 O ATOM 262 CB TYR A 18 -6.421 2.080 -7.582 1.00 10.00 C ATOM 263 CG TYR A 18 -5.242 1.509 -8.348 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.927 1.651 -7.902 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.452 0.806 -9.533 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.878 1.115 -8.608 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.398 0.272 -10.247 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.113 0.429 -9.777 1.00 10.00 C ATOM 269 OH TYR A 18 -2.059 -0.113 -10.470 1.00 10.00 O ATOM 0 H TYR A 18 -8.278 2.438 -5.325 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.298 0.466 -6.173 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.328 1.909 -8.161 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.294 3.160 -7.501 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.731 2.191 -6.987 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.459 0.676 -9.900 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.868 1.232 -8.245 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.580 -0.264 -11.167 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.393 -0.566 -11.272 1.00 10.00 H new ATOM 279 N THR A 19 -5.202 1.690 -4.243 1.00 10.00 N ATOM 280 CA THR A 19 -4.308 2.384 -3.353 1.00 10.00 C ATOM 281 C THR A 19 -2.908 2.423 -3.955 1.00 10.00 C ATOM 282 O THR A 19 -2.171 1.436 -3.928 1.00 10.00 O ATOM 283 CB THR A 19 -4.343 1.752 -1.953 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.518 2.221 -1.287 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.111 2.096 -1.130 1.00 10.00 C ATOM 0 H THR A 19 -5.302 0.691 -4.060 1.00 10.00 H new ATOM 0 HA THR A 19 -4.635 3.417 -3.232 1.00 10.00 H new ATOM 0 HB THR A 19 -4.355 0.667 -2.061 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.262 2.699 -0.470 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.185 1.625 -0.150 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.219 1.733 -1.641 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.045 3.177 -1.009 1.00 10.00 H new ATOM 293 N ASP A 20 -2.602 3.557 -4.578 1.00 10.00 N ATOM 294 CA ASP A 20 -1.325 3.775 -5.236 1.00 10.00 C ATOM 295 C ASP A 20 -0.291 4.318 -4.272 1.00 10.00 C ATOM 296 O ASP A 20 -0.322 5.486 -3.908 1.00 10.00 O ATOM 297 CB ASP A 20 -1.470 4.734 -6.423 1.00 10.00 C ATOM 298 CG ASP A 20 -2.378 5.923 -6.159 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.619 5.755 -6.204 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.854 7.034 -5.937 1.00 10.00 O ATOM 0 H ASP A 20 -3.238 4.352 -4.639 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.987 2.806 -5.602 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.482 5.101 -6.701 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.857 4.179 -7.278 1.00 10.00 H new ATOM 305 N VAL A 21 0.632 3.469 -3.862 1.00 10.00 N ATOM 306 CA VAL A 21 1.732 3.917 -3.034 1.00 10.00 C ATOM 307 C VAL A 21 2.922 4.195 -3.926 1.00 10.00 C ATOM 308 O VAL A 21 3.530 3.292 -4.496 1.00 10.00 O ATOM 309 CB VAL A 21 2.073 2.947 -1.855 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.242 1.674 -1.904 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.557 2.610 -1.779 1.00 10.00 C ATOM 0 H VAL A 21 0.642 2.474 -4.087 1.00 10.00 H new ATOM 0 HA VAL A 21 1.430 4.836 -2.531 1.00 10.00 H new ATOM 0 HB VAL A 21 1.814 3.488 -0.945 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.512 1.031 -1.067 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.184 1.928 -1.840 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.433 1.150 -2.841 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.734 1.934 -0.943 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.869 2.129 -2.706 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.131 3.525 -1.634 1.00 10.00 H new ATOM 321 N HIS A 22 3.168 5.475 -4.121 1.00 10.00 N ATOM 322 CA HIS A 22 4.288 5.923 -4.913 1.00 10.00 C ATOM 323 C HIS A 22 5.464 6.234 -4.018 1.00 10.00 C ATOM 324 O HIS A 22 5.413 7.149 -3.200 1.00 10.00 O ATOM 325 CB HIS A 22 3.929 7.146 -5.777 1.00 10.00 C ATOM 326 CG HIS A 22 3.005 8.131 -5.129 1.00 10.00 C ATOM 327 ND1 HIS A 22 3.436 9.256 -4.463 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.654 8.154 -5.069 1.00 10.00 C ATOM 329 CE1 HIS A 22 2.390 9.924 -4.014 1.00 10.00 C ATOM 330 NE2 HIS A 22 1.295 9.277 -4.370 1.00 10.00 N ATOM 0 H HIS A 22 2.598 6.228 -3.736 1.00 10.00 H new ATOM 0 HA HIS A 22 4.558 5.115 -5.593 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.850 7.661 -6.051 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.472 6.796 -6.702 1.00 10.00 H new ATOM 0 HD2 HIS A 22 0.982 7.423 -5.493 1.00 10.00 H new ATOM 0 HE1 HIS A 22 2.424 10.845 -3.450 1.00 10.00 H new ATOM 0 HE2 HIS A 22 0.340 9.566 -4.159 1.00 10.00 H new ATOM 339 N ASN A 23 6.503 5.439 -4.145 1.00 10.00 N ATOM 340 CA ASN A 23 7.723 5.683 -3.412 1.00 10.00 C ATOM 341 C ASN A 23 8.556 6.742 -4.134 1.00 10.00 C ATOM 342 O ASN A 23 8.462 6.886 -5.346 1.00 10.00 O ATOM 343 CB ASN A 23 8.520 4.383 -3.252 1.00 10.00 C ATOM 344 CG ASN A 23 9.928 4.603 -2.739 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.858 4.806 -3.513 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.096 4.549 -1.427 1.00 10.00 N ATOM 0 H ASN A 23 6.527 4.618 -4.750 1.00 10.00 H new ATOM 0 HA ASN A 23 7.473 6.051 -2.417 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.990 3.722 -2.566 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.567 3.873 -4.214 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.025 4.678 -1.026 1.00 10.00 H new ATOM 0 HD22 ASN A 23 9.297 4.378 -0.817 1.00 10.00 H new ATOM 353 N GLY A 24 9.328 7.505 -3.382 1.00 10.00 N ATOM 354 CA GLY A 24 10.264 8.439 -3.978 1.00 10.00 C ATOM 355 C GLY A 24 11.624 8.389 -3.308 1.00 10.00 C ATOM 356 O GLY A 24 12.362 9.373 -3.311 1.00 10.00 O ATOM 0 H GLY A 24 9.325 7.496 -2.362 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.374 8.214 -5.039 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.862 9.450 -3.907 1.00 10.00 H new ATOM 360 N CYS A 25 11.937 7.245 -2.710 1.00 10.00 N ATOM 361 CA CYS A 25 13.234 7.020 -2.098 1.00 10.00 C ATOM 362 C CYS A 25 14.176 6.452 -3.146 1.00 10.00 C ATOM 363 O CYS A 25 13.727 5.971 -4.184 1.00 10.00 O ATOM 364 CB CYS A 25 13.130 6.055 -0.912 1.00 10.00 C ATOM 365 SG CYS A 25 13.373 6.792 0.754 1.00 10.00 S ATOM 0 H CYS A 25 11.299 6.452 -2.638 1.00 10.00 H new ATOM 0 HA CYS A 25 13.616 7.969 -1.721 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.148 5.583 -0.939 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.867 5.264 -1.048 1.00 10.00 H new ATOM 370 N ALA A 26 15.467 6.515 -2.881 1.00 10.00 N ATOM 371 CA ALA A 26 16.459 6.002 -3.820 1.00 10.00 C ATOM 372 C ALA A 26 16.601 4.482 -3.740 1.00 10.00 C ATOM 373 O ALA A 26 17.218 3.868 -4.609 1.00 10.00 O ATOM 374 CB ALA A 26 17.804 6.674 -3.588 1.00 10.00 C ATOM 0 H ALA A 26 15.857 6.914 -2.027 1.00 10.00 H new ATOM 0 HA ALA A 26 16.107 6.240 -4.824 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.534 6.281 -4.296 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.703 7.750 -3.731 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.140 6.473 -2.571 1.00 10.00 H new ATOM 380 N ASP A 27 16.044 3.880 -2.700 1.00 10.00 N ATOM 381 CA ASP A 27 16.196 2.448 -2.489 1.00 10.00 C ATOM 382 C ASP A 27 14.857 1.718 -2.461 1.00 10.00 C ATOM 383 O ASP A 27 13.818 2.292 -2.125 1.00 10.00 O ATOM 384 CB ASP A 27 16.956 2.179 -1.188 1.00 10.00 C ATOM 385 CG ASP A 27 16.180 2.584 0.057 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.790 3.769 0.166 1.00 10.00 O ATOM 387 OD2 ASP A 27 15.994 1.730 0.953 1.00 10.00 O ATOM 0 H ASP A 27 15.486 4.357 -1.992 1.00 10.00 H new ATOM 0 HA ASP A 27 16.764 2.062 -3.335 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.196 1.118 -1.129 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.902 2.719 -1.210 1.00 10.00 H new ATOM 392 N ALA A 28 14.905 0.443 -2.846 1.00 10.00 N ATOM 393 CA ALA A 28 13.745 -0.443 -2.819 1.00 10.00 C ATOM 394 C ALA A 28 13.333 -0.746 -1.389 1.00 10.00 C ATOM 395 O ALA A 28 14.100 -1.337 -0.623 1.00 10.00 O ATOM 396 CB ALA A 28 14.065 -1.738 -3.558 1.00 10.00 C ATOM 0 H ALA A 28 15.755 -0.005 -3.187 1.00 10.00 H new ATOM 0 HA ALA A 28 12.914 0.058 -3.316 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.195 -2.395 -3.534 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.321 -1.512 -4.593 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.907 -2.234 -3.075 1.00 10.00 H new ATOM 402 N VAL A 29 12.120 -0.360 -1.037 1.00 10.00 N ATOM 403 CA VAL A 29 11.651 -0.517 0.333 1.00 10.00 C ATOM 404 C VAL A 29 10.400 -1.360 0.411 1.00 10.00 C ATOM 405 O VAL A 29 9.479 -1.206 -0.379 1.00 10.00 O ATOM 406 CB VAL A 29 11.387 0.830 1.030 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.668 1.643 1.128 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.310 1.622 0.311 1.00 10.00 C ATOM 0 H VAL A 29 11.444 0.062 -1.674 1.00 10.00 H new ATOM 0 HA VAL A 29 12.462 -1.025 0.855 1.00 10.00 H new ATOM 0 HB VAL A 29 11.031 0.618 2.038 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.460 2.591 1.624 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.408 1.087 1.704 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.055 1.834 0.127 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.147 2.568 0.828 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.626 1.818 -0.714 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.383 1.049 0.302 1.00 10.00 H new ATOM 418 N SER A 30 10.363 -2.236 1.390 1.00 10.00 N ATOM 419 CA SER A 30 9.236 -3.121 1.554 1.00 10.00 C ATOM 420 C SER A 30 8.176 -2.449 2.397 1.00 10.00 C ATOM 421 O SER A 30 8.438 -1.986 3.505 1.00 10.00 O ATOM 422 CB SER A 30 9.695 -4.427 2.179 1.00 10.00 C ATOM 423 OG SER A 30 10.816 -4.947 1.483 1.00 10.00 O ATOM 0 H SER A 30 11.101 -2.353 2.084 1.00 10.00 H new ATOM 0 HA SER A 30 8.801 -3.347 0.580 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.953 -4.265 3.225 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.881 -5.151 2.160 1.00 10.00 H new ATOM 0 HG SER A 30 11.099 -5.787 1.900 1.00 10.00 H new ATOM 429 N VAL A 31 6.995 -2.344 1.833 1.00 10.00 N ATOM 430 CA VAL A 31 5.896 -1.697 2.494 1.00 10.00 C ATOM 431 C VAL A 31 4.725 -2.655 2.654 1.00 10.00 C ATOM 432 O VAL A 31 4.558 -3.586 1.885 1.00 10.00 O ATOM 433 CB VAL A 31 5.442 -0.434 1.709 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.629 0.256 1.037 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.357 -0.762 0.676 1.00 10.00 C ATOM 0 H VAL A 31 6.774 -2.705 0.905 1.00 10.00 H new ATOM 0 HA VAL A 31 6.237 -1.389 3.482 1.00 10.00 H new ATOM 0 HB VAL A 31 5.010 0.253 2.436 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.280 1.135 0.496 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.351 0.559 1.795 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.104 -0.434 0.340 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.068 0.148 0.150 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.743 -1.488 -0.040 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.487 -1.180 1.182 1.00 10.00 H new ATOM 445 N THR A 32 3.945 -2.427 3.678 1.00 10.00 N ATOM 446 CA THR A 32 2.740 -3.190 3.936 1.00 10.00 C ATOM 447 C THR A 32 1.583 -2.223 4.181 1.00 10.00 C ATOM 448 O THR A 32 1.809 -1.055 4.493 1.00 10.00 O ATOM 449 CB THR A 32 2.904 -4.153 5.149 1.00 10.00 C ATOM 450 OG1 THR A 32 1.774 -4.059 6.023 1.00 10.00 O ATOM 451 CG2 THR A 32 4.169 -3.874 5.940 1.00 10.00 C ATOM 0 H THR A 32 4.126 -1.698 4.368 1.00 10.00 H new ATOM 0 HA THR A 32 2.534 -3.810 3.064 1.00 10.00 H new ATOM 0 HB THR A 32 2.975 -5.161 4.739 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.893 -4.672 6.779 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.237 -4.572 6.775 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.037 -3.997 5.293 1.00 10.00 H new ATOM 0 HG23 THR A 32 4.142 -2.853 6.321 1.00 10.00 H new ATOM 459 N VAL A 33 0.356 -2.695 4.032 1.00 10.00 N ATOM 460 CA VAL A 33 -0.809 -1.847 4.192 1.00 10.00 C ATOM 461 C VAL A 33 -1.849 -2.521 5.057 1.00 10.00 C ATOM 462 O VAL A 33 -2.179 -3.691 4.869 1.00 10.00 O ATOM 463 CB VAL A 33 -1.462 -1.461 2.857 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.218 0.000 2.547 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.943 -2.334 1.738 1.00 10.00 C ATOM 0 H VAL A 33 0.143 -3.665 3.800 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.447 -0.936 4.668 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.537 -1.619 2.945 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.689 0.254 1.597 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.644 0.616 3.339 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.146 0.184 2.481 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.418 -2.045 0.801 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.137 -2.211 1.651 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.173 -3.377 1.954 1.00 10.00 H new ATOM 475 N GLU A 34 -2.352 -1.765 6.002 1.00 10.00 N ATOM 476 CA GLU A 34 -3.337 -2.244 6.934 1.00 10.00 C ATOM 477 C GLU A 34 -4.708 -1.719 6.520 1.00 10.00 C ATOM 478 O GLU A 34 -4.940 -0.504 6.506 1.00 10.00 O ATOM 479 CB GLU A 34 -2.936 -1.760 8.323 1.00 10.00 C ATOM 480 CG GLU A 34 -3.787 -2.296 9.455 1.00 10.00 C ATOM 481 CD GLU A 34 -3.161 -2.027 10.807 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.450 -1.004 10.945 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.361 -2.839 11.734 1.00 10.00 O ATOM 0 H GLU A 34 -2.085 -0.791 6.145 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.391 -3.333 6.943 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.898 -2.040 8.504 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.980 -0.671 8.339 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -4.775 -1.838 9.415 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -3.928 -3.369 9.327 1.00 10.00 H new ATOM 490 N TYR A 35 -5.588 -2.631 6.126 1.00 10.00 N ATOM 491 CA TYR A 35 -6.899 -2.255 5.608 1.00 10.00 C ATOM 492 C TYR A 35 -7.941 -2.155 6.702 1.00 10.00 C ATOM 493 O TYR A 35 -7.753 -2.639 7.816 1.00 10.00 O ATOM 494 CB TYR A 35 -7.412 -3.265 4.574 1.00 10.00 C ATOM 495 CG TYR A 35 -6.459 -3.532 3.441 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.466 -4.497 3.543 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.566 -2.818 2.263 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.603 -4.739 2.495 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.707 -3.055 1.209 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.729 -4.013 1.332 1.00 10.00 C ATOM 501 OH TYR A 35 -3.872 -4.240 0.289 1.00 10.00 O ATOM 0 H TYR A 35 -5.418 -3.636 6.155 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.757 -1.279 5.145 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.629 -4.206 5.080 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.353 -2.900 4.163 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.368 -5.066 4.456 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.333 -2.064 2.166 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.834 -5.492 2.586 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.803 -2.491 0.293 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.386 -4.366 -0.536 1.00 10.00 H new ATOM 511 N THR A 36 -9.042 -1.521 6.344 1.00 10.00 N ATOM 512 CA THR A 36 -10.243 -1.495 7.157 1.00 10.00 C ATOM 513 C THR A 36 -10.691 -2.912 7.550 1.00 10.00 C ATOM 514 O THR A 36 -11.233 -3.125 8.630 1.00 10.00 O ATOM 515 CB THR A 36 -11.373 -0.790 6.376 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.063 0.598 6.216 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.728 -0.944 7.055 1.00 10.00 C ATOM 0 H THR A 36 -9.128 -1.003 5.469 1.00 10.00 H new ATOM 0 HA THR A 36 -10.022 -0.949 8.074 1.00 10.00 H new ATOM 0 HB THR A 36 -11.442 -1.269 5.399 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.181 0.690 5.800 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.490 -0.431 6.468 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.979 -2.002 7.130 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.686 -0.509 8.054 1.00 10.00 H new ATOM 525 N HIS A 37 -10.453 -3.882 6.666 1.00 10.00 N ATOM 526 CA HIS A 37 -10.831 -5.266 6.948 1.00 10.00 C ATOM 527 C HIS A 37 -9.596 -6.112 7.250 1.00 10.00 C ATOM 528 O HIS A 37 -9.215 -6.278 8.404 1.00 10.00 O ATOM 529 CB HIS A 37 -11.624 -5.885 5.791 1.00 10.00 C ATOM 530 CG HIS A 37 -13.020 -5.376 5.665 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.081 -5.886 6.371 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.524 -4.402 4.884 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.182 -5.251 6.027 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.875 -4.342 5.121 1.00 10.00 N ATOM 0 H HIS A 37 -10.006 -3.738 5.761 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.476 -5.253 7.827 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.094 -5.693 4.858 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.654 -6.966 5.924 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -12.968 -3.782 4.197 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.170 -5.442 6.420 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.531 -3.703 4.672 1.00 10.00 H new ATOM 543 N GLY A 38 -8.972 -6.638 6.205 1.00 10.00 N ATOM 544 CA GLY A 38 -7.777 -7.435 6.381 1.00 10.00 C ATOM 545 C GLY A 38 -7.486 -8.283 5.164 1.00 10.00 C ATOM 546 O GLY A 38 -7.350 -9.501 5.258 1.00 10.00 O ATOM 0 H GLY A 38 -9.274 -6.526 5.237 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.929 -6.780 6.579 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.894 -8.078 7.253 1.00 10.00 H new ATOM 550 N GLN A 39 -7.429 -7.632 4.007 1.00 10.00 N ATOM 551 CA GLN A 39 -7.104 -8.308 2.758 1.00 10.00 C ATOM 552 C GLN A 39 -5.654 -8.767 2.771 1.00 10.00 C ATOM 553 O GLN A 39 -4.775 -8.044 3.238 1.00 10.00 O ATOM 554 CB GLN A 39 -7.371 -7.380 1.562 1.00 10.00 C ATOM 555 CG GLN A 39 -8.834 -7.324 1.154 1.00 10.00 C ATOM 556 CD GLN A 39 -9.294 -8.610 0.490 1.00 10.00 C ATOM 557 OE1 GLN A 39 -9.234 -8.745 -0.731 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.745 -9.567 1.285 1.00 10.00 N ATOM 0 H GLN A 39 -7.605 -6.632 3.909 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.742 -9.186 2.657 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.032 -6.374 1.810 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.777 -7.716 0.712 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.448 -7.132 2.034 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -8.987 -6.489 0.470 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.780 -9.418 2.293 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -10.058 -10.454 0.889 1.00 10.00 H new ATOM 567 N TRP A 40 -5.409 -9.971 2.279 1.00 10.00 N ATOM 568 CA TRP A 40 -4.068 -10.521 2.269 1.00 10.00 C ATOM 569 C TRP A 40 -3.227 -9.822 1.208 1.00 10.00 C ATOM 570 O TRP A 40 -3.412 -10.044 0.010 1.00 10.00 O ATOM 571 CB TRP A 40 -4.115 -12.033 2.021 1.00 10.00 C ATOM 572 CG TRP A 40 -2.774 -12.693 2.074 1.00 10.00 C ATOM 573 CD1 TRP A 40 -1.948 -12.765 3.152 1.00 10.00 C ATOM 574 CD2 TRP A 40 -2.115 -13.391 1.009 1.00 10.00 C ATOM 575 NE1 TRP A 40 -0.807 -13.456 2.824 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.887 -13.852 1.515 1.00 10.00 C ATOM 577 CE3 TRP A 40 -2.440 -13.668 -0.322 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.013 -14.578 0.740 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -1.546 -14.386 -1.091 1.00 10.00 C ATOM 580 CH2 TRP A 40 -0.331 -14.833 -0.559 1.00 10.00 C ATOM 0 H TRP A 40 -6.122 -10.583 1.882 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.606 -10.352 3.242 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.767 -12.494 2.763 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.563 -12.218 1.045 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.158 -12.341 4.123 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.027 -13.644 3.453 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -3.375 -13.326 -0.742 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 0.949 -14.927 1.150 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -1.788 -14.606 -2.120 1.00 10.00 H new ATOM 0 HH2 TRP A 40 0.348 -15.390 -1.187 1.00 10.00 H new ATOM 591 N ALA A 41 -2.306 -8.988 1.667 1.00 10.00 N ATOM 592 CA ALA A 41 -1.514 -8.135 0.781 1.00 10.00 C ATOM 593 C ALA A 41 -0.312 -7.495 1.487 1.00 10.00 C ATOM 594 O ALA A 41 0.748 -7.427 0.880 1.00 10.00 O ATOM 595 CB ALA A 41 -2.366 -7.028 0.157 1.00 10.00 C ATOM 0 H ALA A 41 -2.084 -8.880 2.657 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.140 -8.797 -0.000 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.744 -6.414 -0.495 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.172 -7.474 -0.425 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.789 -6.406 0.946 1.00 10.00 H new ATOM 601 N PRO A 42 -0.472 -6.989 2.756 1.00 10.00 N ATOM 602 CA PRO A 42 0.556 -6.227 3.508 1.00 10.00 C ATOM 603 C PRO A 42 2.010 -6.743 3.422 1.00 10.00 C ATOM 604 O PRO A 42 2.546 -7.268 4.399 1.00 10.00 O ATOM 605 CB PRO A 42 0.053 -6.292 4.978 1.00 10.00 C ATOM 606 CG PRO A 42 -1.143 -7.178 4.957 1.00 10.00 C ATOM 607 CD PRO A 42 -1.693 -7.064 3.575 1.00 10.00 C ATOM 0 HA PRO A 42 0.640 -5.229 3.078 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.824 -6.690 5.638 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.202 -5.299 5.349 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.873 -8.208 5.189 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -1.877 -6.865 5.700 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.308 -7.924 3.310 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.317 -6.178 3.457 1.00 10.00 H new ATOM 615 N CYS A 43 2.624 -6.583 2.246 1.00 10.00 N ATOM 616 CA CYS A 43 4.070 -6.692 2.062 1.00 10.00 C ATOM 617 C CYS A 43 4.408 -6.606 0.578 1.00 10.00 C ATOM 618 O CYS A 43 4.092 -7.501 -0.204 1.00 10.00 O ATOM 619 CB CYS A 43 4.669 -7.979 2.635 1.00 10.00 C ATOM 620 SG CYS A 43 6.461 -7.832 2.946 1.00 10.00 S ATOM 0 H CYS A 43 2.121 -6.371 1.384 1.00 10.00 H new ATOM 0 HA CYS A 43 4.510 -5.862 2.615 1.00 10.00 H new ATOM 0 HB2 CYS A 43 4.161 -8.230 3.566 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.489 -8.801 1.942 1.00 10.00 H new ATOM 625 N ARG A 44 5.025 -5.512 0.196 1.00 10.00 N ATOM 626 CA ARG A 44 5.467 -5.294 -1.161 1.00 10.00 C ATOM 627 C ARG A 44 6.704 -4.422 -1.167 1.00 10.00 C ATOM 628 O ARG A 44 6.683 -3.305 -0.656 1.00 10.00 O ATOM 629 CB ARG A 44 4.366 -4.632 -2.001 1.00 10.00 C ATOM 630 CG ARG A 44 3.485 -5.612 -2.759 1.00 10.00 C ATOM 631 CD ARG A 44 4.200 -6.164 -3.989 1.00 10.00 C ATOM 632 NE ARG A 44 5.290 -7.082 -3.652 1.00 10.00 N ATOM 633 CZ ARG A 44 6.366 -7.281 -4.424 1.00 10.00 C ATOM 634 NH1 ARG A 44 6.495 -6.623 -5.574 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.302 -8.152 -4.058 1.00 10.00 N ATOM 0 H ARG A 44 5.237 -4.739 0.827 1.00 10.00 H new ATOM 0 HA ARG A 44 5.700 -6.264 -1.601 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.738 -4.029 -1.346 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.829 -3.951 -2.715 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.202 -6.434 -2.101 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.564 -5.116 -3.064 1.00 10.00 H new ATOM 0 HD2 ARG A 44 3.478 -6.682 -4.620 1.00 10.00 H new ATOM 0 HD3 ARG A 44 4.598 -5.335 -4.574 1.00 10.00 H new ATOM 0 HE ARG A 44 5.226 -7.601 -2.776 1.00 10.00 H new ATOM 0 HH11 ARG A 44 5.773 -5.965 -5.869 1.00 10.00 H new ATOM 0 HH12 ARG A 44 7.316 -6.776 -6.160 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.202 -8.672 -3.186 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.120 -8.300 -4.649 1.00 10.00 H new ATOM 649 N VAL A 45 7.782 -4.939 -1.721 1.00 10.00 N ATOM 650 CA VAL A 45 8.976 -4.141 -1.895 1.00 10.00 C ATOM 651 C VAL A 45 8.791 -3.232 -3.090 1.00 10.00 C ATOM 652 O VAL A 45 8.420 -3.672 -4.180 1.00 10.00 O ATOM 653 CB VAL A 45 10.261 -4.997 -2.047 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.959 -6.296 -2.768 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.356 -4.226 -2.783 1.00 10.00 C ATOM 0 H VAL A 45 7.855 -5.900 -2.055 1.00 10.00 H new ATOM 0 HA VAL A 45 9.117 -3.549 -0.991 1.00 10.00 H new ATOM 0 HB VAL A 45 10.623 -5.229 -1.046 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.874 -6.880 -2.864 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.223 -6.865 -2.200 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.563 -6.078 -3.760 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.244 -4.852 -2.874 1.00 10.00 H new ATOM 0 HG22 VAL A 45 11.002 -3.951 -3.777 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.604 -3.324 -2.224 1.00 10.00 H new ATOM 665 N ILE A 46 9.018 -1.965 -2.851 1.00 10.00 N ATOM 666 CA ILE A 46 8.805 -0.951 -3.832 1.00 10.00 C ATOM 667 C ILE A 46 10.075 -0.725 -4.603 1.00 10.00 C ATOM 668 O ILE A 46 11.174 -0.880 -4.072 1.00 10.00 O ATOM 669 CB ILE A 46 8.388 0.379 -3.160 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.200 1.008 -3.873 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.552 1.353 -3.091 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.871 0.482 -3.374 1.00 10.00 C ATOM 0 H ILE A 46 9.360 -1.613 -1.957 1.00 10.00 H new ATOM 0 HA ILE A 46 8.009 -1.280 -4.500 1.00 10.00 H new ATOM 0 HB ILE A 46 8.085 0.147 -2.139 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.232 2.089 -3.738 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.282 0.818 -4.943 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.226 2.277 -2.614 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.362 0.911 -2.511 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.905 1.571 -4.099 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.060 0.966 -3.919 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.823 -0.595 -3.534 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.772 0.696 -2.310 1.00 10.00 H new ATOM 684 N GLU A 47 9.917 -0.402 -5.851 1.00 10.00 N ATOM 685 CA GLU A 47 11.018 0.072 -6.636 1.00 10.00 C ATOM 686 C GLU A 47 11.122 1.570 -6.416 1.00 10.00 C ATOM 687 O GLU A 47 10.098 2.239 -6.379 1.00 10.00 O ATOM 688 CB GLU A 47 10.797 -0.297 -8.097 1.00 10.00 C ATOM 689 CG GLU A 47 10.363 -1.744 -8.242 1.00 10.00 C ATOM 690 CD GLU A 47 10.312 -2.212 -9.677 1.00 10.00 C ATOM 691 OE1 GLU A 47 9.499 -1.672 -10.458 1.00 10.00 O ATOM 692 OE2 GLU A 47 11.086 -3.120 -10.032 1.00 10.00 O ATOM 0 H GLU A 47 9.030 -0.458 -6.351 1.00 10.00 H new ATOM 0 HA GLU A 47 11.960 -0.389 -6.339 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.039 0.357 -8.529 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.717 -0.133 -8.659 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.050 -2.380 -7.684 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.378 -1.867 -7.792 1.00 10.00 H new ATOM 699 N PRO A 48 12.331 2.090 -6.158 1.00 10.00 N ATOM 700 CA PRO A 48 12.563 3.519 -5.972 1.00 10.00 C ATOM 701 C PRO A 48 11.812 4.368 -6.996 1.00 10.00 C ATOM 702 O PRO A 48 12.273 4.536 -8.130 1.00 10.00 O ATOM 703 CB PRO A 48 14.074 3.675 -6.172 1.00 10.00 C ATOM 704 CG PRO A 48 14.668 2.319 -5.999 1.00 10.00 C ATOM 705 CD PRO A 48 13.548 1.309 -5.978 1.00 10.00 C ATOM 0 HA PRO A 48 12.211 3.856 -4.997 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.295 4.071 -7.163 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.490 4.376 -5.448 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.360 2.101 -6.812 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.240 2.271 -5.072 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.666 0.573 -6.773 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.529 0.760 -5.036 1.00 10.00 H new ATOM 713 N GLY A 49 10.642 4.867 -6.613 1.00 10.00 N ATOM 714 CA GLY A 49 9.862 5.691 -7.522 1.00 10.00 C ATOM 715 C GLY A 49 8.690 4.950 -8.140 1.00 10.00 C ATOM 716 O GLY A 49 8.025 5.473 -9.036 1.00 10.00 O ATOM 0 H GLY A 49 10.221 4.718 -5.696 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.490 6.563 -6.984 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.511 6.060 -8.316 1.00 10.00 H new ATOM 720 N GLY A 50 8.432 3.732 -7.671 1.00 10.00 N ATOM 721 CA GLY A 50 7.355 2.933 -8.217 1.00 10.00 C ATOM 722 C GLY A 50 6.104 2.934 -7.360 1.00 10.00 C ATOM 723 O GLY A 50 6.011 3.669 -6.374 1.00 10.00 O ATOM 0 H GLY A 50 8.955 3.284 -6.918 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.105 3.305 -9.210 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.701 1.907 -8.339 1.00 10.00 H new ATOM 727 N TRP A 51 5.155 2.082 -7.734 1.00 10.00 N ATOM 728 CA TRP A 51 3.882 1.966 -7.036 1.00 10.00 C ATOM 729 C TRP A 51 3.703 0.569 -6.463 1.00 10.00 C ATOM 730 O TRP A 51 4.437 -0.360 -6.800 1.00 10.00 O ATOM 731 CB TRP A 51 2.699 2.263 -7.976 1.00 10.00 C ATOM 732 CG TRP A 51 2.366 3.711 -8.141 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.118 4.780 -7.766 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.171 4.248 -8.727 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.467 5.944 -8.086 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.275 5.644 -8.677 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.023 3.682 -9.291 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.281 6.487 -9.165 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.966 4.520 -9.778 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.828 5.908 -9.715 1.00 10.00 C ATOM 0 H TRP A 51 5.248 1.452 -8.531 1.00 10.00 H new ATOM 0 HA TRP A 51 3.895 2.698 -6.229 1.00 10.00 H new ATOM 0 HB2 TRP A 51 2.921 1.843 -8.957 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.817 1.744 -7.600 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.084 4.721 -7.287 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.819 6.885 -7.910 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.090 2.609 -9.346 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.382 7.561 -9.111 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.858 4.093 -10.213 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.613 6.536 -10.109 1.00 10.00 H new ATOM 751 N ALA A 52 2.715 0.446 -5.601 1.00 10.00 N ATOM 752 CA ALA A 52 2.279 -0.828 -5.085 1.00 10.00 C ATOM 753 C ALA A 52 0.770 -0.780 -4.982 1.00 10.00 C ATOM 754 O ALA A 52 0.216 0.029 -4.251 1.00 10.00 O ATOM 755 CB ALA A 52 2.915 -1.130 -3.735 1.00 10.00 C ATOM 0 H ALA A 52 2.188 1.240 -5.237 1.00 10.00 H new ATOM 0 HA ALA A 52 2.589 -1.631 -5.754 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.564 -2.097 -3.376 1.00 10.00 H new ATOM 0 HB2 ALA A 52 4.000 -1.154 -3.841 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.637 -0.355 -3.020 1.00 10.00 H new ATOM 761 N THR A 53 0.115 -1.602 -5.766 1.00 10.00 N ATOM 762 CA THR A 53 -1.327 -1.568 -5.861 1.00 10.00 C ATOM 763 C THR A 53 -1.955 -2.361 -4.743 1.00 10.00 C ATOM 764 O THR A 53 -1.588 -3.509 -4.499 1.00 10.00 O ATOM 765 CB THR A 53 -1.768 -2.134 -7.216 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.121 -1.401 -8.267 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.282 -2.071 -7.377 1.00 10.00 C ATOM 0 H THR A 53 0.560 -2.308 -6.352 1.00 10.00 H new ATOM 0 HA THR A 53 -1.658 -0.533 -5.775 1.00 10.00 H new ATOM 0 HB THR A 53 -1.477 -3.183 -7.268 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.767 -0.799 -8.692 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.562 -2.480 -8.348 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.756 -2.654 -6.587 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.612 -1.034 -7.311 1.00 10.00 H new ATOM 775 N PHE A 54 -2.906 -1.743 -4.072 1.00 10.00 N ATOM 776 CA PHE A 54 -3.548 -2.368 -2.941 1.00 10.00 C ATOM 777 C PHE A 54 -5.031 -2.077 -3.012 1.00 10.00 C ATOM 778 O PHE A 54 -5.425 -1.026 -3.529 1.00 10.00 O ATOM 779 CB PHE A 54 -2.915 -1.882 -1.620 1.00 10.00 C ATOM 780 CG PHE A 54 -1.481 -2.319 -1.455 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.157 -3.671 -1.389 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.456 -1.387 -1.361 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.149 -4.078 -1.237 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.851 -1.796 -1.208 1.00 10.00 C ATOM 785 CZ PHE A 54 1.157 -3.140 -1.145 1.00 10.00 C ATOM 0 H PHE A 54 -3.249 -0.808 -4.293 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.404 -3.448 -2.970 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.964 -0.794 -1.579 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.502 -2.259 -0.783 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.941 -4.411 -1.458 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.685 -0.333 -1.408 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.385 -5.131 -1.190 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.639 -1.061 -1.137 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.182 -3.457 -1.024 1.00 10.00 H new ATOM 795 N ALA A 55 -5.844 -3.021 -2.557 1.00 10.00 N ATOM 796 CA ALA A 55 -7.289 -2.905 -2.671 1.00 10.00 C ATOM 797 C ALA A 55 -7.778 -1.657 -1.966 1.00 10.00 C ATOM 798 O ALA A 55 -7.834 -1.602 -0.740 1.00 10.00 O ATOM 799 CB ALA A 55 -7.975 -4.152 -2.118 1.00 10.00 C ATOM 0 H ALA A 55 -5.525 -3.878 -2.104 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.547 -2.821 -3.727 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.056 -4.045 -2.213 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.646 -5.027 -2.679 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.713 -4.275 -1.067 1.00 10.00 H new ATOM 805 N GLY A 56 -8.080 -0.638 -2.757 1.00 10.00 N ATOM 806 CA GLY A 56 -8.593 0.586 -2.207 1.00 10.00 C ATOM 807 C GLY A 56 -10.026 0.417 -1.744 1.00 10.00 C ATOM 808 O GLY A 56 -10.548 -0.699 -1.730 1.00 10.00 O ATOM 0 H GLY A 56 -7.976 -0.643 -3.772 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.971 0.900 -1.369 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.540 1.376 -2.957 1.00 10.00 H new ATOM 812 N TYR A 57 -10.684 1.512 -1.416 1.00 10.00 N ATOM 813 CA TYR A 57 -12.015 1.431 -0.844 1.00 10.00 C ATOM 814 C TYR A 57 -13.077 1.327 -1.945 1.00 10.00 C ATOM 815 O TYR A 57 -13.587 2.323 -2.455 1.00 10.00 O ATOM 816 CB TYR A 57 -12.267 2.616 0.104 1.00 10.00 C ATOM 817 CG TYR A 57 -12.352 3.981 -0.563 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.240 4.553 -1.177 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.545 4.694 -0.581 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.318 5.791 -1.786 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.627 5.933 -1.187 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.500 6.480 -1.781 1.00 10.00 C ATOM 823 OH TYR A 57 -12.599 7.711 -2.395 1.00 10.00 O ATOM 0 H TYR A 57 -10.324 2.459 -1.534 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.088 0.521 -0.249 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.197 2.436 0.644 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.468 2.642 0.845 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.301 4.020 -1.177 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.423 4.272 -0.113 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.447 6.214 -2.265 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.563 6.472 -1.198 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.511 8.055 -2.294 1.00 10.00 H new ATOM 887 N TYR A 63 -10.812 -0.457 2.734 1.00 10.00 N ATOM 888 CA TYR A 63 -10.042 0.790 2.709 1.00 10.00 C ATOM 889 C TYR A 63 -8.757 0.668 3.507 1.00 10.00 C ATOM 890 O TYR A 63 -8.783 0.541 4.730 1.00 10.00 O ATOM 891 CB TYR A 63 -10.900 1.930 3.258 1.00 10.00 C ATOM 892 CG TYR A 63 -10.232 3.294 3.292 1.00 10.00 C ATOM 893 CD1 TYR A 63 -10.068 4.044 2.136 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.787 3.836 4.492 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.475 5.293 2.170 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.199 5.086 4.537 1.00 10.00 C ATOM 897 CZ TYR A 63 -9.043 5.810 3.373 1.00 10.00 C ATOM 898 OH TYR A 63 -8.469 7.060 3.414 1.00 10.00 O ATOM 0 HA TYR A 63 -9.767 1.002 1.676 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.805 2.003 2.655 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.211 1.672 4.270 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -10.410 3.645 1.192 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -9.903 3.271 5.405 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -9.351 5.860 1.259 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -8.863 5.494 5.479 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.221 7.276 4.337 1.00 10.00 H new ATOM 908 N VAL A 64 -7.641 0.665 2.801 1.00 10.00 N ATOM 909 CA VAL A 64 -6.338 0.726 3.432 1.00 10.00 C ATOM 910 C VAL A 64 -6.237 2.028 4.229 1.00 10.00 C ATOM 911 O VAL A 64 -6.670 3.083 3.765 1.00 10.00 O ATOM 912 CB VAL A 64 -5.183 0.623 2.386 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.731 0.413 0.975 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.297 1.855 2.421 1.00 10.00 C ATOM 0 H VAL A 64 -7.613 0.621 1.782 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.231 -0.127 4.103 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.580 -0.244 2.656 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.903 0.345 0.269 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.311 -0.509 0.943 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.370 1.253 0.704 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.503 1.753 1.682 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.893 2.739 2.193 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.858 1.959 3.413 1.00 10.00 H new ATOM 924 N THR A 65 -5.697 1.955 5.432 1.00 10.00 N ATOM 925 CA THR A 65 -5.616 3.141 6.271 1.00 10.00 C ATOM 926 C THR A 65 -4.343 3.157 7.112 1.00 10.00 C ATOM 927 O THR A 65 -4.205 3.962 8.035 1.00 10.00 O ATOM 928 CB THR A 65 -6.870 3.289 7.182 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.829 4.546 7.868 1.00 10.00 O ATOM 930 CG2 THR A 65 -6.978 2.163 8.215 1.00 10.00 C ATOM 0 H THR A 65 -5.314 1.105 5.846 1.00 10.00 H new ATOM 0 HA THR A 65 -5.584 3.996 5.596 1.00 10.00 H new ATOM 0 HB THR A 65 -7.743 3.235 6.532 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.896 4.800 8.030 1.00 10.00 H new ATOM 0 HG21 THR A 65 -7.869 2.313 8.825 1.00 10.00 H new ATOM 0 HG22 THR A 65 -7.047 1.204 7.702 1.00 10.00 H new ATOM 0 HG23 THR A 65 -6.095 2.170 8.854 1.00 10.00 H new ATOM 938 N GLY A 66 -3.401 2.283 6.789 1.00 10.00 N ATOM 939 CA GLY A 66 -2.130 2.315 7.486 1.00 10.00 C ATOM 940 C GLY A 66 -1.010 1.649 6.725 1.00 10.00 C ATOM 941 O GLY A 66 -0.996 0.435 6.570 1.00 10.00 O ATOM 0 H GLY A 66 -3.489 1.564 6.071 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.859 3.352 7.683 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.243 1.826 8.453 1.00 10.00 H new ATOM 945 N LEU A 67 -0.067 2.441 6.251 1.00 10.00 N ATOM 946 CA LEU A 67 1.126 1.888 5.628 1.00 10.00 C ATOM 947 C LEU A 67 2.152 1.551 6.696 1.00 10.00 C ATOM 948 O LEU A 67 2.414 2.338 7.603 1.00 10.00 O ATOM 949 CB LEU A 67 1.733 2.831 4.567 1.00 10.00 C ATOM 950 CG LEU A 67 1.348 2.523 3.114 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.615 3.725 2.234 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.138 1.345 2.574 1.00 10.00 C ATOM 0 H LEU A 67 -0.100 3.460 6.283 1.00 10.00 H new ATOM 0 HA LEU A 67 0.832 0.979 5.103 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.429 3.852 4.797 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.819 2.795 4.653 1.00 10.00 H new ATOM 0 HG LEU A 67 0.286 2.278 3.103 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.337 3.492 1.206 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.026 4.572 2.586 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.674 3.978 2.275 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.843 1.151 1.543 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.203 1.574 2.610 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.936 0.463 3.181 1.00 10.00 H new ATOM 964 N HIS A 68 2.716 0.368 6.573 1.00 10.00 N ATOM 965 CA HIS A 68 3.668 -0.164 7.533 1.00 10.00 C ATOM 966 C HIS A 68 4.929 -0.596 6.785 1.00 10.00 C ATOM 967 O HIS A 68 4.839 -0.951 5.622 1.00 10.00 O ATOM 968 CB HIS A 68 3.041 -1.381 8.223 1.00 10.00 C ATOM 969 CG HIS A 68 2.005 -1.075 9.267 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.204 -1.303 10.609 1.00 10.00 N ATOM 971 CD2 HIS A 68 0.740 -0.604 9.155 1.00 10.00 C ATOM 972 CE1 HIS A 68 1.109 -0.987 11.277 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.200 -0.562 10.419 1.00 10.00 N ATOM 0 H HIS A 68 2.525 -0.262 5.794 1.00 10.00 H new ATOM 0 HA HIS A 68 3.922 0.591 8.277 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.586 -2.014 7.461 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.837 -1.963 8.687 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.245 -0.314 8.240 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.979 -1.064 12.346 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.744 -0.254 10.654 1.00 10.00 H new ATOM 982 N THR A 69 6.098 -0.536 7.394 1.00 10.00 N ATOM 983 CA THR A 69 7.292 -0.993 6.690 1.00 10.00 C ATOM 984 C THR A 69 7.439 -2.505 6.820 1.00 10.00 C ATOM 985 O THR A 69 7.341 -3.055 7.917 1.00 10.00 O ATOM 986 CB THR A 69 8.572 -0.301 7.183 1.00 10.00 C ATOM 987 OG1 THR A 69 8.237 0.721 8.132 1.00 10.00 O ATOM 988 CG2 THR A 69 9.336 0.312 6.010 1.00 10.00 C ATOM 0 H THR A 69 6.251 -0.189 8.341 1.00 10.00 H new ATOM 0 HA THR A 69 7.161 -0.724 5.642 1.00 10.00 H new ATOM 0 HB THR A 69 9.208 -1.045 7.662 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.056 1.158 8.445 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.240 0.798 6.378 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.608 -0.472 5.303 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.706 1.048 5.511 1.00 10.00 H new ATOM 996 N CYS A 70 7.632 -3.176 5.697 1.00 10.00 N ATOM 997 CA CYS A 70 7.753 -4.621 5.698 1.00 10.00 C ATOM 998 C CYS A 70 9.224 -5.031 5.649 1.00 10.00 C ATOM 999 O CYS A 70 10.104 -4.182 5.481 1.00 10.00 O ATOM 1000 CB CYS A 70 6.987 -5.247 4.525 1.00 10.00 C ATOM 1001 SG CYS A 70 6.560 -7.003 4.797 1.00 10.00 S ATOM 0 H CYS A 70 7.708 -2.743 4.776 1.00 10.00 H new ATOM 0 HA CYS A 70 7.312 -4.993 6.623 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.072 -4.680 4.353 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.589 -5.162 3.620 1.00 10.00 H new ATOM 1006 N ASP A 71 9.485 -6.321 5.791 1.00 10.00 N ATOM 1007 CA ASP A 71 10.829 -6.859 5.627 1.00 10.00 C ATOM 1008 C ASP A 71 10.771 -8.049 4.690 1.00 10.00 C ATOM 1009 O ASP A 71 9.733 -8.694 4.612 1.00 10.00 O ATOM 1010 CB ASP A 71 11.450 -7.280 6.971 1.00 10.00 C ATOM 1011 CG ASP A 71 10.789 -8.486 7.606 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.678 -8.327 8.160 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.340 -9.601 7.505 1.00 10.00 O ATOM 0 H ASP A 71 8.779 -7.020 6.021 1.00 10.00 H new ATOM 0 HA ASP A 71 11.462 -6.076 5.210 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.507 -7.497 6.819 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.393 -6.441 7.664 1.00 10.00 H new