USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 263 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 24 SER OG : rot -55:sc= 0.998 USER MOD Set 1.2: A 32 SER OG : rot 33:sc= 0.652 USER MOD Set 2.1: A 10 SER OG : rot 5:sc= 1.4 USER MOD Set 2.2: A 29 TYR OH : rot -47:sc= 1.02 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -144:sc= 0.0451 (180deg=-2.09!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -26:sc= 0.474 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.749 -4.902 -0.957 1.00 0.00 N ATOM 2 CA LYS A 1 -12.726 -3.571 -0.304 1.00 0.00 C ATOM 3 C LYS A 1 -11.362 -3.353 0.344 1.00 0.00 C ATOM 4 O LYS A 1 -11.253 -3.171 1.552 1.00 0.00 O ATOM 5 CB LYS A 1 -13.859 -3.519 0.736 1.00 0.00 C ATOM 6 CG LYS A 1 -14.444 -2.126 0.962 1.00 0.00 C ATOM 7 CD LYS A 1 -13.422 -1.170 1.551 1.00 0.00 C ATOM 8 CE LYS A 1 -13.953 0.246 1.657 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.883 1.192 2.057 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.677 -5.055 -1.400 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.007 -4.945 -1.684 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.579 -5.641 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.883 -2.775 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.658 -4.188 0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.482 -3.900 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.810 -1.728 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.302 -2.197 1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.128 -1.520 2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.525 -1.174 0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.373 0.552 0.699 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.763 0.280 2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.281 1.922 2.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.134 0.676 2.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.483 1.642 1.209 1.00 0.00 H new ATOM 25 N CYS A 2 -10.326 -3.408 -0.475 1.00 0.00 N ATOM 26 CA CYS A 2 -8.961 -3.232 -0.011 1.00 0.00 C ATOM 27 C CYS A 2 -8.061 -2.915 -1.192 1.00 0.00 C ATOM 28 O CYS A 2 -8.430 -3.153 -2.344 1.00 0.00 O ATOM 29 CB CYS A 2 -8.480 -4.489 0.728 1.00 0.00 C ATOM 30 SG CYS A 2 -8.733 -6.049 -0.184 1.00 0.00 S ATOM 0 H CYS A 2 -10.407 -3.575 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.923 -2.399 0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.418 -4.381 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.000 -4.554 1.684 1.00 0.00 H new ATOM 35 N LEU A 3 -6.899 -2.369 -0.898 1.00 0.00 N ATOM 36 CA LEU A 3 -5.936 -1.999 -1.918 1.00 0.00 C ATOM 37 C LEU A 3 -5.166 -3.229 -2.396 1.00 0.00 C ATOM 38 O LEU A 3 -4.774 -4.070 -1.595 1.00 0.00 O ATOM 39 CB LEU A 3 -4.995 -0.949 -1.343 1.00 0.00 C ATOM 40 CG LEU A 3 -5.690 0.329 -0.879 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.693 1.281 -0.252 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.408 1.002 -2.041 1.00 0.00 C ATOM 0 H LEU A 3 -6.594 -2.169 0.055 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.452 -1.582 -2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.457 -1.383 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.252 -0.691 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.430 0.060 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.208 2.185 0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.224 0.802 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.928 1.541 -0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.897 1.911 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.686 1.255 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.156 0.322 -2.449 1.00 0.00 H new ATOM 54 N ALA A 4 -4.978 -3.344 -3.703 1.00 0.00 N ATOM 55 CA ALA A 4 -4.293 -4.498 -4.277 1.00 0.00 C ATOM 56 C ALA A 4 -2.772 -4.415 -4.138 1.00 0.00 C ATOM 57 O ALA A 4 -2.239 -3.571 -3.415 1.00 0.00 O ATOM 58 CB ALA A 4 -4.682 -4.652 -5.740 1.00 0.00 C ATOM 0 H ALA A 4 -5.289 -2.654 -4.387 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.611 -5.375 -3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.168 -5.515 -6.164 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.760 -4.798 -5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.397 -3.754 -6.289 1.00 0.00 H new ATOM 64 N GLU A 5 -2.087 -5.315 -4.835 1.00 0.00 N ATOM 65 CA GLU A 5 -0.637 -5.383 -4.809 1.00 0.00 C ATOM 66 C GLU A 5 -0.027 -4.209 -5.557 1.00 0.00 C ATOM 67 O GLU A 5 -0.468 -3.861 -6.653 1.00 0.00 O ATOM 68 CB GLU A 5 -0.168 -6.701 -5.424 1.00 0.00 C ATOM 69 CG GLU A 5 1.322 -6.956 -5.264 1.00 0.00 C ATOM 70 CD GLU A 5 1.737 -8.313 -5.790 1.00 0.00 C ATOM 71 OE1 GLU A 5 1.129 -9.324 -5.370 1.00 0.00 O ATOM 72 OE2 GLU A 5 2.678 -8.368 -6.605 1.00 0.00 O ATOM 0 H GLU A 5 -2.525 -6.016 -5.433 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.307 -5.334 -3.771 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.719 -7.522 -4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.416 -6.705 -6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.879 -6.180 -5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.589 -6.881 -4.210 1.00 0.00 H new ATOM 79 N ALA A 6 0.975 -3.602 -4.932 1.00 0.00 N ATOM 80 CA ALA A 6 1.675 -2.446 -5.485 1.00 0.00 C ATOM 81 C ALA A 6 0.701 -1.309 -5.745 1.00 0.00 C ATOM 82 O ALA A 6 0.782 -0.623 -6.762 1.00 0.00 O ATOM 83 CB ALA A 6 2.429 -2.824 -6.755 1.00 0.00 C ATOM 0 H ALA A 6 1.328 -3.899 -4.022 1.00 0.00 H new ATOM 0 HA ALA A 6 2.407 -2.105 -4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.942 -1.947 -7.148 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.160 -3.600 -6.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.725 -3.196 -7.499 1.00 0.00 H new ATOM 89 N ALA A 7 -0.223 -1.121 -4.814 1.00 0.00 N ATOM 90 CA ALA A 7 -1.231 -0.067 -4.951 1.00 0.00 C ATOM 91 C ALA A 7 -0.932 1.095 -4.022 1.00 0.00 C ATOM 92 O ALA A 7 -0.433 0.891 -2.928 1.00 0.00 O ATOM 93 CB ALA A 7 -2.622 -0.618 -4.676 1.00 0.00 C ATOM 0 H ALA A 7 -0.300 -1.676 -3.962 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.197 0.299 -5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.357 0.180 -4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.845 -1.414 -5.386 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.662 -1.015 -3.662 1.00 0.00 H new ATOM 99 N ASP A 8 -1.240 2.308 -4.453 1.00 0.00 N ATOM 100 CA ASP A 8 -0.996 3.489 -3.630 1.00 0.00 C ATOM 101 C ASP A 8 -1.866 3.458 -2.374 1.00 0.00 C ATOM 102 O ASP A 8 -2.943 2.860 -2.363 1.00 0.00 O ATOM 103 CB ASP A 8 -1.241 4.775 -4.431 1.00 0.00 C ATOM 104 CG ASP A 8 -2.695 4.980 -4.808 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.480 5.428 -3.947 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.051 4.684 -5.969 1.00 0.00 O ATOM 0 H ASP A 8 -1.657 2.503 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 8 0.050 3.479 -3.322 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.901 5.629 -3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.638 4.750 -5.339 1.00 0.00 H new ATOM 111 N CYS A 9 -1.380 4.083 -1.311 1.00 0.00 N ATOM 112 CA CYS A 9 -2.095 4.119 -0.045 1.00 0.00 C ATOM 113 C CYS A 9 -1.630 5.294 0.805 1.00 0.00 C ATOM 114 O CYS A 9 -0.809 6.108 0.375 1.00 0.00 O ATOM 115 CB CYS A 9 -1.898 2.806 0.727 1.00 0.00 C ATOM 116 SG CYS A 9 -0.161 2.273 0.878 1.00 0.00 S ATOM 0 H CYS A 9 -0.487 4.575 -1.302 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.156 4.243 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.318 2.920 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.465 2.018 0.231 1.00 0.00 H new ATOM 121 N SER A 10 -2.159 5.374 2.015 1.00 0.00 N ATOM 122 CA SER A 10 -1.821 6.431 2.950 1.00 0.00 C ATOM 123 C SER A 10 -2.131 5.970 4.365 1.00 0.00 C ATOM 124 O SER A 10 -3.065 5.199 4.578 1.00 0.00 O ATOM 125 CB SER A 10 -2.595 7.711 2.620 1.00 0.00 C ATOM 126 OG SER A 10 -2.197 8.244 1.367 1.00 0.00 O ATOM 0 H SER A 10 -2.838 4.704 2.376 1.00 0.00 H new ATOM 0 HA SER A 10 -0.757 6.652 2.870 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.664 7.499 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.428 8.451 3.402 1.00 0.00 H new ATOM 0 HG SER A 10 -1.557 7.636 0.941 1.00 0.00 H new ATOM 132 N PRO A 11 -1.325 6.418 5.338 1.00 0.00 N ATOM 133 CA PRO A 11 -1.469 6.051 6.754 1.00 0.00 C ATOM 134 C PRO A 11 -2.889 6.233 7.292 1.00 0.00 C ATOM 135 O PRO A 11 -3.358 5.432 8.098 1.00 0.00 O ATOM 136 CB PRO A 11 -0.495 6.995 7.479 1.00 0.00 C ATOM 137 CG PRO A 11 -0.040 7.984 6.452 1.00 0.00 C ATOM 138 CD PRO A 11 -0.180 7.306 5.127 1.00 0.00 C ATOM 0 HA PRO A 11 -1.257 4.993 6.905 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.985 7.496 8.313 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.350 6.443 7.891 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.644 8.891 6.491 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.993 8.281 6.629 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.364 8.020 4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.719 6.751 4.859 1.00 0.00 H new ATOM 146 N TRP A 12 -3.573 7.283 6.847 1.00 0.00 N ATOM 147 CA TRP A 12 -4.937 7.541 7.298 1.00 0.00 C ATOM 148 C TRP A 12 -5.873 7.749 6.111 1.00 0.00 C ATOM 149 O TRP A 12 -6.940 7.145 6.035 1.00 0.00 O ATOM 150 CB TRP A 12 -4.989 8.769 8.215 1.00 0.00 C ATOM 151 CG TRP A 12 -4.106 8.666 9.423 1.00 0.00 C ATOM 152 CD1 TRP A 12 -4.382 8.010 10.587 1.00 0.00 C ATOM 153 CD2 TRP A 12 -2.813 9.260 9.595 1.00 0.00 C ATOM 154 NE1 TRP A 12 -3.334 8.144 11.465 1.00 0.00 N ATOM 155 CE2 TRP A 12 -2.360 8.909 10.880 1.00 0.00 C ATOM 156 CE3 TRP A 12 -1.992 10.049 8.784 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -1.124 9.321 11.372 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -0.767 10.457 9.274 1.00 0.00 C ATOM 159 CH2 TRP A 12 -0.342 10.093 10.557 1.00 0.00 C ATOM 0 H TRP A 12 -3.209 7.964 6.180 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.267 6.667 7.860 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.702 9.650 7.642 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.018 8.923 8.541 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.292 7.465 10.789 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.289 7.740 12.400 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.310 10.334 7.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.795 9.041 12.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.125 11.068 8.656 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.622 10.428 10.910 1.00 0.00 H new ATOM 170 N SER A 13 -5.471 8.618 5.196 1.00 0.00 N ATOM 171 CA SER A 13 -6.272 8.929 4.017 1.00 0.00 C ATOM 172 C SER A 13 -6.128 7.852 2.936 1.00 0.00 C ATOM 173 O SER A 13 -5.743 8.146 1.805 1.00 0.00 O ATOM 174 CB SER A 13 -5.847 10.289 3.466 1.00 0.00 C ATOM 175 OG SER A 13 -5.712 11.236 4.515 1.00 0.00 O ATOM 0 H SER A 13 -4.588 9.125 5.247 1.00 0.00 H new ATOM 0 HA SER A 13 -7.321 8.958 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.901 10.192 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.584 10.641 2.744 1.00 0.00 H new ATOM 0 HG SER A 13 -5.438 12.100 4.142 1.00 0.00 H new ATOM 181 N GLY A 14 -6.430 6.610 3.284 1.00 0.00 N ATOM 182 CA GLY A 14 -6.318 5.527 2.329 1.00 0.00 C ATOM 183 C GLY A 14 -7.031 4.278 2.796 1.00 0.00 C ATOM 184 O GLY A 14 -7.221 4.085 3.997 1.00 0.00 O ATOM 0 H GLY A 14 -6.751 6.333 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.733 5.844 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.265 5.301 2.160 1.00 0.00 H new ATOM 188 N ASP A 15 -7.431 3.432 1.853 1.00 0.00 N ATOM 189 CA ASP A 15 -8.126 2.192 2.186 1.00 0.00 C ATOM 190 C ASP A 15 -7.142 1.187 2.760 1.00 0.00 C ATOM 191 O ASP A 15 -5.927 1.373 2.673 1.00 0.00 O ATOM 192 CB ASP A 15 -8.808 1.582 0.957 1.00 0.00 C ATOM 193 CG ASP A 15 -10.034 0.770 1.327 1.00 0.00 C ATOM 194 OD1 ASP A 15 -10.285 0.577 2.533 1.00 0.00 O ATOM 195 OD2 ASP A 15 -10.778 0.350 0.418 1.00 0.00 O ATOM 0 H ASP A 15 -7.287 3.581 0.854 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.893 2.430 2.923 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.095 2.378 0.270 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.099 0.945 0.428 1.00 0.00 H new ATOM 200 N SER A 16 -7.656 0.115 3.327 1.00 0.00 N ATOM 201 CA SER A 16 -6.801 -0.910 3.880 1.00 0.00 C ATOM 202 C SER A 16 -6.278 -1.795 2.764 1.00 0.00 C ATOM 203 O SER A 16 -6.993 -2.101 1.818 1.00 0.00 O ATOM 204 CB SER A 16 -7.554 -1.742 4.909 1.00 0.00 C ATOM 205 OG SER A 16 -8.297 -0.909 5.784 1.00 0.00 O ATOM 0 H SER A 16 -8.656 -0.067 3.416 1.00 0.00 H new ATOM 0 HA SER A 16 -5.959 -0.433 4.382 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.225 -2.435 4.402 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.849 -2.343 5.483 1.00 0.00 H new ATOM 0 HG SER A 16 -8.775 -1.463 6.436 1.00 0.00 H new ATOM 211 N CYS A 17 -5.030 -2.192 2.872 1.00 0.00 N ATOM 212 CA CYS A 17 -4.415 -3.042 1.866 1.00 0.00 C ATOM 213 C CYS A 17 -4.935 -4.466 2.005 1.00 0.00 C ATOM 214 O CYS A 17 -5.130 -4.950 3.122 1.00 0.00 O ATOM 215 CB CYS A 17 -2.893 -3.048 2.024 1.00 0.00 C ATOM 216 SG CYS A 17 -2.137 -1.395 2.150 1.00 0.00 S ATOM 0 H CYS A 17 -4.416 -1.941 3.647 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.670 -2.649 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.636 -3.620 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.455 -3.570 1.173 1.00 0.00 H new ATOM 221 N CYS A 18 -5.139 -5.139 0.883 1.00 0.00 N ATOM 222 CA CYS A 18 -5.602 -6.516 0.899 1.00 0.00 C ATOM 223 C CYS A 18 -4.557 -7.372 1.578 1.00 0.00 C ATOM 224 O CYS A 18 -3.364 -7.101 1.476 1.00 0.00 O ATOM 225 CB CYS A 18 -5.857 -7.033 -0.523 1.00 0.00 C ATOM 226 SG CYS A 18 -7.147 -6.132 -1.449 1.00 0.00 S ATOM 0 H CYS A 18 -4.991 -4.753 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.544 -6.566 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.924 -6.982 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.138 -8.085 -0.467 1.00 0.00 H new ATOM 231 N LYS A 19 -4.997 -8.386 2.285 1.00 0.00 N ATOM 232 CA LYS A 19 -4.079 -9.249 2.992 1.00 0.00 C ATOM 233 C LYS A 19 -3.414 -10.230 2.029 1.00 0.00 C ATOM 234 O LYS A 19 -4.047 -10.717 1.090 1.00 0.00 O ATOM 235 CB LYS A 19 -4.819 -9.978 4.123 1.00 0.00 C ATOM 236 CG LYS A 19 -6.074 -10.734 3.692 1.00 0.00 C ATOM 237 CD LYS A 19 -5.751 -12.123 3.158 1.00 0.00 C ATOM 238 CE LYS A 19 -6.991 -12.819 2.623 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.665 -14.139 2.014 1.00 0.00 N ATOM 0 H LYS A 19 -5.981 -8.634 2.386 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.288 -8.646 3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.132 -10.683 4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.096 -9.249 4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.753 -10.821 4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.595 -10.163 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.007 -12.045 2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.309 -12.725 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.707 -12.959 3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.472 -12.184 1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.537 -14.583 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.001 -14.003 1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.229 -14.754 2.731 1.00 0.00 H new ATOM 253 N PRO A 20 -2.118 -10.515 2.234 1.00 0.00 N ATOM 254 CA PRO A 20 -1.323 -9.968 3.324 1.00 0.00 C ATOM 255 C PRO A 20 -0.380 -8.834 2.899 1.00 0.00 C ATOM 256 O PRO A 20 0.750 -8.757 3.378 1.00 0.00 O ATOM 257 CB PRO A 20 -0.514 -11.200 3.724 1.00 0.00 C ATOM 258 CG PRO A 20 -0.304 -11.960 2.439 1.00 0.00 C ATOM 259 CD PRO A 20 -1.305 -11.429 1.431 1.00 0.00 C ATOM 0 HA PRO A 20 -1.934 -9.515 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.437 -10.918 4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.049 -11.803 4.457 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.715 -11.826 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.448 -13.029 2.597 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.814 -10.914 0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.905 -12.229 0.996 1.00 0.00 H new ATOM 267 N TYR A 21 -0.835 -7.963 2.008 1.00 0.00 N ATOM 268 CA TYR A 21 -0.009 -6.849 1.548 1.00 0.00 C ATOM 269 C TYR A 21 0.036 -5.744 2.593 1.00 0.00 C ATOM 270 O TYR A 21 -0.935 -5.512 3.315 1.00 0.00 O ATOM 271 CB TYR A 21 -0.523 -6.290 0.217 1.00 0.00 C ATOM 272 CG TYR A 21 -0.718 -7.344 -0.850 1.00 0.00 C ATOM 273 CD1 TYR A 21 0.359 -7.797 -1.588 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.969 -7.891 -1.112 1.00 0.00 C ATOM 275 CE1 TYR A 21 0.204 -8.760 -2.560 1.00 0.00 C ATOM 276 CE2 TYR A 21 -2.134 -8.858 -2.087 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.039 -9.288 -2.809 1.00 0.00 C ATOM 278 OH TYR A 21 -1.186 -10.244 -3.784 1.00 0.00 O ATOM 0 H TYR A 21 -1.765 -8.003 1.590 1.00 0.00 H new ATOM 0 HA TYR A 21 1.001 -7.230 1.394 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.471 -5.780 0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.180 -5.541 -0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.341 -7.388 -1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.825 -7.556 -0.545 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.059 -9.100 -3.126 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.112 -9.273 -2.282 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.478 -10.140 -4.453 1.00 0.00 H new ATOM 288 N LEU A 22 1.173 -5.074 2.676 1.00 0.00 N ATOM 289 CA LEU A 22 1.360 -4.004 3.643 1.00 0.00 C ATOM 290 C LEU A 22 1.666 -2.675 2.955 1.00 0.00 C ATOM 291 O LEU A 22 2.452 -2.620 2.007 1.00 0.00 O ATOM 292 CB LEU A 22 2.497 -4.377 4.600 1.00 0.00 C ATOM 293 CG LEU A 22 2.840 -3.325 5.659 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.674 -3.125 6.616 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.093 -3.730 6.421 1.00 0.00 C ATOM 0 H LEU A 22 1.984 -5.253 2.083 1.00 0.00 H new ATOM 0 HA LEU A 22 0.433 -3.880 4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.232 -5.305 5.107 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.392 -4.580 4.012 1.00 0.00 H new ATOM 0 HG LEU A 22 3.032 -2.378 5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.939 -2.374 7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.799 -2.791 6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.448 -4.067 7.116 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.324 -2.973 7.170 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.926 -4.688 6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.928 -3.820 5.726 1.00 0.00 H new ATOM 307 N CYS A 23 1.043 -1.611 3.449 1.00 0.00 N ATOM 308 CA CYS A 23 1.244 -0.270 2.911 1.00 0.00 C ATOM 309 C CYS A 23 2.631 0.235 3.294 1.00 0.00 C ATOM 310 O CYS A 23 2.932 0.414 4.473 1.00 0.00 O ATOM 311 CB CYS A 23 0.158 0.673 3.449 1.00 0.00 C ATOM 312 SG CYS A 23 0.266 2.395 2.858 1.00 0.00 S ATOM 0 H CYS A 23 0.388 -1.652 4.230 1.00 0.00 H new ATOM 0 HA CYS A 23 1.172 -0.299 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.818 0.272 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.208 0.675 4.538 1.00 0.00 H new ATOM 317 N SER A 24 3.477 0.444 2.300 1.00 0.00 N ATOM 318 CA SER A 24 4.832 0.910 2.550 1.00 0.00 C ATOM 319 C SER A 24 4.924 2.426 2.402 1.00 0.00 C ATOM 320 O SER A 24 4.533 2.989 1.380 1.00 0.00 O ATOM 321 CB SER A 24 5.828 0.213 1.611 1.00 0.00 C ATOM 322 OG SER A 24 5.543 0.482 0.247 1.00 0.00 O ATOM 0 H SER A 24 3.252 0.299 1.316 1.00 0.00 H new ATOM 0 HA SER A 24 5.092 0.654 3.577 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.840 0.545 1.843 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.798 -0.863 1.783 1.00 0.00 H new ATOM 0 HG SER A 24 4.614 0.238 0.053 1.00 0.00 H new ATOM 328 N CYS A 25 5.455 3.071 3.429 1.00 0.00 N ATOM 329 CA CYS A 25 5.628 4.514 3.440 1.00 0.00 C ATOM 330 C CYS A 25 7.111 4.836 3.512 1.00 0.00 C ATOM 331 O CYS A 25 7.612 5.286 4.541 1.00 0.00 O ATOM 332 CB CYS A 25 4.888 5.147 4.624 1.00 0.00 C ATOM 333 SG CYS A 25 3.072 5.007 4.546 1.00 0.00 S ATOM 0 H CYS A 25 5.778 2.608 4.278 1.00 0.00 H new ATOM 0 HA CYS A 25 5.206 4.929 2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.236 4.680 5.545 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.156 6.202 4.681 1.00 0.00 H new ATOM 338 N ILE A 26 7.808 4.557 2.419 1.00 0.00 N ATOM 339 CA ILE A 26 9.258 4.770 2.320 1.00 0.00 C ATOM 340 C ILE A 26 9.659 6.250 2.306 1.00 0.00 C ATOM 341 O ILE A 26 10.468 6.668 1.484 1.00 0.00 O ATOM 342 CB ILE A 26 9.831 4.082 1.063 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.004 4.446 -0.178 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.875 2.575 1.265 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.561 3.888 -1.469 1.00 0.00 C ATOM 0 H ILE A 26 7.389 4.176 1.571 1.00 0.00 H new ATOM 0 HA ILE A 26 9.680 4.324 3.221 1.00 0.00 H new ATOM 0 HB ILE A 26 10.849 4.438 0.903 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.986 4.080 -0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.945 5.531 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.281 2.100 0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.509 2.341 2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.867 2.203 1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.923 4.188 -2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.568 4.274 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.594 2.800 -1.411 1.00 0.00 H new ATOM 357 N PHE A 27 9.110 7.019 3.244 1.00 0.00 N ATOM 358 CA PHE A 27 9.411 8.444 3.391 1.00 0.00 C ATOM 359 C PHE A 27 9.028 9.262 2.157 1.00 0.00 C ATOM 360 O PHE A 27 9.539 10.362 1.951 1.00 0.00 O ATOM 361 CB PHE A 27 10.897 8.654 3.719 1.00 0.00 C ATOM 362 CG PHE A 27 11.275 8.288 5.132 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.007 7.026 5.640 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.906 9.212 5.948 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.359 6.695 6.935 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.261 8.887 7.244 1.00 0.00 C ATOM 367 CZ PHE A 27 11.986 7.627 7.738 1.00 0.00 C ATOM 0 H PHE A 27 8.439 6.670 3.929 1.00 0.00 H new ATOM 0 HA PHE A 27 8.801 8.804 4.219 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.497 8.061 3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.152 9.700 3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.517 6.293 5.016 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.124 10.199 5.567 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.144 5.709 7.318 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.753 9.617 7.869 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.261 7.371 8.751 1.00 0.00 H new ATOM 377 N PHE A 28 8.108 8.743 1.357 1.00 0.00 N ATOM 378 CA PHE A 28 7.646 9.449 0.169 1.00 0.00 C ATOM 379 C PHE A 28 6.151 9.271 0.002 1.00 0.00 C ATOM 380 O PHE A 28 5.633 8.156 0.073 1.00 0.00 O ATOM 381 CB PHE A 28 8.352 8.970 -1.103 1.00 0.00 C ATOM 382 CG PHE A 28 9.776 9.437 -1.248 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.813 8.783 -0.602 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.077 10.528 -2.048 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.118 9.209 -0.746 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.382 10.958 -2.197 1.00 0.00 C ATOM 387 CZ PHE A 28 12.404 10.298 -1.545 1.00 0.00 C ATOM 0 H PHE A 28 7.666 7.836 1.508 1.00 0.00 H new ATOM 0 HA PHE A 28 7.887 10.502 0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.338 7.880 -1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.783 9.310 -1.968 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.597 7.929 0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.282 11.049 -2.561 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.915 8.691 -0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.602 11.810 -2.823 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.424 10.633 -1.660 1.00 0.00 H new ATOM 397 N TYR A 29 5.473 10.377 -0.221 1.00 0.00 N ATOM 398 CA TYR A 29 4.033 10.374 -0.417 1.00 0.00 C ATOM 399 C TYR A 29 3.713 10.258 -1.907 1.00 0.00 C ATOM 400 O TYR A 29 4.341 10.930 -2.725 1.00 0.00 O ATOM 401 CB TYR A 29 3.411 11.647 0.165 1.00 0.00 C ATOM 402 CG TYR A 29 1.957 11.490 0.551 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.568 10.519 1.468 1.00 0.00 C ATOM 404 CD2 TYR A 29 0.974 12.302 -0.001 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.243 10.364 1.822 1.00 0.00 C ATOM 406 CE2 TYR A 29 -0.355 12.152 0.351 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.715 11.181 1.263 1.00 0.00 C ATOM 408 OH TYR A 29 -2.034 11.025 1.613 1.00 0.00 O ATOM 0 H TYR A 29 5.900 11.302 -0.272 1.00 0.00 H new ATOM 0 HA TYR A 29 3.608 9.516 0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.980 11.951 1.043 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.499 12.451 -0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.315 9.876 1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.252 13.062 -0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.042 9.605 2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.108 12.792 -0.086 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.271 10.075 1.579 1.00 0.00 H new ATOM 418 N PRO A 30 2.736 9.423 -2.286 1.00 0.00 N ATOM 419 CA PRO A 30 1.966 8.608 -1.358 1.00 0.00 C ATOM 420 C PRO A 30 2.618 7.258 -1.083 1.00 0.00 C ATOM 421 O PRO A 30 3.570 6.864 -1.758 1.00 0.00 O ATOM 422 CB PRO A 30 0.647 8.426 -2.103 1.00 0.00 C ATOM 423 CG PRO A 30 1.027 8.408 -3.547 1.00 0.00 C ATOM 424 CD PRO A 30 2.308 9.201 -3.678 1.00 0.00 C ATOM 0 HA PRO A 30 1.870 9.070 -0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.152 7.499 -1.812 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.046 9.239 -1.886 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.170 7.385 -3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.238 8.846 -4.159 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.061 8.652 -4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.142 10.144 -4.199 1.00 0.00 H new ATOM 432 N CYS A 31 2.086 6.546 -0.106 1.00 0.00 N ATOM 433 CA CYS A 31 2.593 5.233 0.246 1.00 0.00 C ATOM 434 C CYS A 31 2.063 4.209 -0.752 1.00 0.00 C ATOM 435 O CYS A 31 1.299 4.561 -1.649 1.00 0.00 O ATOM 436 CB CYS A 31 2.152 4.869 1.662 1.00 0.00 C ATOM 437 SG CYS A 31 2.564 6.117 2.923 1.00 0.00 S ATOM 0 H CYS A 31 1.298 6.858 0.461 1.00 0.00 H new ATOM 0 HA CYS A 31 3.682 5.238 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.074 4.710 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.614 3.922 1.941 1.00 0.00 H new ATOM 442 N SER A 32 2.448 2.948 -0.607 1.00 0.00 N ATOM 443 CA SER A 32 1.969 1.923 -1.525 1.00 0.00 C ATOM 444 C SER A 32 2.017 0.523 -0.908 1.00 0.00 C ATOM 445 O SER A 32 3.052 0.090 -0.404 1.00 0.00 O ATOM 446 CB SER A 32 2.790 1.967 -2.815 1.00 0.00 C ATOM 447 OG SER A 32 4.179 2.067 -2.534 1.00 0.00 O ATOM 0 H SER A 32 3.078 2.614 0.122 1.00 0.00 H new ATOM 0 HA SER A 32 0.923 2.136 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.598 1.069 -3.402 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.476 2.817 -3.421 1.00 0.00 H new ATOM 0 HG SER A 32 4.379 1.593 -1.700 1.00 0.00 H new ATOM 453 N CYS A 33 0.892 -0.184 -0.973 1.00 0.00 N ATOM 454 CA CYS A 33 0.802 -1.537 -0.458 1.00 0.00 C ATOM 455 C CYS A 33 1.627 -2.445 -1.343 1.00 0.00 C ATOM 456 O CYS A 33 1.422 -2.478 -2.564 1.00 0.00 O ATOM 457 CB CYS A 33 -0.650 -2.030 -0.436 1.00 0.00 C ATOM 458 SG CYS A 33 -1.851 -0.826 0.222 1.00 0.00 S ATOM 0 H CYS A 33 0.026 0.166 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 33 1.177 -1.549 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.944 -2.299 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.702 -2.939 0.163 1.00 0.00 H new ATOM 463 N ARG A 34 2.561 -3.155 -0.729 1.00 0.00 N ATOM 464 CA ARG A 34 3.449 -4.064 -1.436 1.00 0.00 C ATOM 465 C ARG A 34 3.245 -5.483 -0.924 1.00 0.00 C ATOM 466 O ARG A 34 2.738 -5.674 0.184 1.00 0.00 O ATOM 467 CB ARG A 34 4.908 -3.643 -1.233 1.00 0.00 C ATOM 468 CG ARG A 34 5.194 -2.208 -1.639 1.00 0.00 C ATOM 469 CD ARG A 34 5.035 -2.009 -3.137 1.00 0.00 C ATOM 470 NE ARG A 34 5.104 -0.598 -3.513 1.00 0.00 N ATOM 471 CZ ARG A 34 5.130 -0.159 -4.771 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.140 -1.021 -5.783 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.148 1.145 -5.013 1.00 0.00 N ATOM 0 H ARG A 34 2.725 -3.117 0.277 1.00 0.00 H new ATOM 0 HA ARG A 34 3.218 -4.028 -2.501 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.171 -3.773 -0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.552 -4.309 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.518 -1.537 -1.108 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.208 -1.940 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.815 -2.562 -3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.079 -2.423 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 34 5.134 0.095 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.128 -2.024 -5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.160 -0.679 -6.744 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.142 1.808 -4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.168 1.485 -5.974 1.00 0.00 H new ATOM 487 N PRO A 35 3.631 -6.495 -1.719 1.00 0.00 N ATOM 488 CA PRO A 35 3.486 -7.899 -1.332 1.00 0.00 C ATOM 489 C PRO A 35 4.256 -8.226 -0.059 1.00 0.00 C ATOM 490 O PRO A 35 5.295 -7.626 0.224 1.00 0.00 O ATOM 491 CB PRO A 35 4.044 -8.682 -2.524 1.00 0.00 C ATOM 492 CG PRO A 35 4.854 -7.702 -3.301 1.00 0.00 C ATOM 493 CD PRO A 35 4.239 -6.353 -3.052 1.00 0.00 C ATOM 0 HA PRO A 35 2.448 -8.149 -1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.656 -9.520 -2.191 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.240 -9.096 -3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.896 -7.719 -2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.843 -7.944 -4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.988 -5.561 -3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.495 -6.105 -3.809 1.00 0.00 H new ATOM 501 N LYS A 36 3.738 -9.170 0.712 1.00 0.00 N ATOM 502 CA LYS A 36 4.372 -9.564 1.959 1.00 0.00 C ATOM 503 C LYS A 36 5.552 -10.488 1.681 1.00 0.00 C ATOM 504 O LYS A 36 5.461 -11.708 1.851 1.00 0.00 O ATOM 505 CB LYS A 36 3.370 -10.265 2.876 1.00 0.00 C ATOM 506 CG LYS A 36 3.891 -10.479 4.291 1.00 0.00 C ATOM 507 CD LYS A 36 3.145 -11.596 5.005 1.00 0.00 C ATOM 508 CE LYS A 36 3.416 -12.945 4.354 1.00 0.00 C ATOM 509 NZ LYS A 36 2.766 -14.061 5.094 1.00 0.00 N ATOM 0 H LYS A 36 2.880 -9.677 0.495 1.00 0.00 H new ATOM 0 HA LYS A 36 4.732 -8.664 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.454 -9.675 2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.107 -11.231 2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.954 -10.717 4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.791 -9.554 4.859 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.448 -11.627 6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.075 -11.390 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.053 -12.931 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.491 -13.117 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.975 -14.962 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.131 -14.091 6.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.737 -13.911 5.114 1.00 0.00 H new ATOM 523 N GLY A 37 6.640 -9.896 1.231 1.00 0.00 N ATOM 524 CA GLY A 37 7.831 -10.648 0.905 1.00 0.00 C ATOM 525 C GLY A 37 8.501 -10.098 -0.332 1.00 0.00 C ATOM 526 O GLY A 37 8.981 -10.850 -1.178 1.00 0.00 O ATOM 0 H GLY A 37 6.722 -8.890 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.526 -10.615 1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.572 -11.695 0.747 1.00 0.00 H new ATOM 530 N TRP A 38 8.527 -8.776 -0.423 1.00 0.00 N ATOM 531 CA TRP A 38 9.143 -8.090 -1.547 1.00 0.00 C ATOM 532 C TRP A 38 10.565 -7.688 -1.179 1.00 0.00 C ATOM 533 O TRP A 38 11.449 -7.737 -2.058 1.00 0.00 O ATOM 534 CB TRP A 38 8.321 -6.850 -1.918 1.00 0.00 C ATOM 535 CG TRP A 38 8.737 -6.207 -3.208 1.00 0.00 C ATOM 536 CD1 TRP A 38 9.208 -4.936 -3.371 1.00 0.00 C ATOM 537 CD2 TRP A 38 8.708 -6.796 -4.515 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.479 -4.701 -4.698 1.00 0.00 N ATOM 539 CE2 TRP A 38 9.183 -5.828 -5.419 1.00 0.00 C ATOM 540 CE3 TRP A 38 8.333 -8.050 -5.008 1.00 0.00 C ATOM 541 CZ2 TRP A 38 9.290 -6.073 -6.786 1.00 0.00 C ATOM 542 CZ3 TRP A 38 8.439 -8.292 -6.364 1.00 0.00 C ATOM 543 CH2 TRP A 38 8.915 -7.308 -7.240 1.00 0.00 C ATOM 544 OXT TRP A 38 10.780 -7.326 0.000 1.00 0.00 O ATOM 0 H TRP A 38 8.124 -8.153 0.277 1.00 0.00 H new ATOM 0 HA TRP A 38 9.172 -8.759 -2.407 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.270 -7.130 -1.986 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.404 -6.118 -1.115 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.347 -4.220 -2.574 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.842 -3.829 -5.083 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.967 -8.816 -4.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.656 -5.315 -7.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.150 -9.256 -6.755 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.987 -7.529 -8.295 1.00 0.00 H new TER 555 TRP A 38