USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.32 K(o=0.32,f=-0.27) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -146:sc= 1.21 USER MOD Single : A 19 GLN : amide:sc= 0.578 K(o=0.58,f=-0.29) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 168:sc= 1.22 (180deg=1.01) USER MOD Single : A 25 ASN : amide:sc=-0.00488 X(o=-0.0049,f=-0.093) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.0415 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.421 21.769 30.763 1.00 0.00 N ATOM 39 CA MET A 5 28.666 22.167 30.101 1.00 0.00 C ATOM 40 C MET A 5 28.454 22.371 28.589 1.00 0.00 C ATOM 41 O MET A 5 27.587 21.698 28.022 1.00 0.00 O ATOM 42 CB MET A 5 29.737 21.101 30.360 1.00 0.00 C ATOM 43 CG MET A 5 30.162 20.991 31.830 1.00 0.00 C ATOM 44 SD MET A 5 30.827 22.517 32.558 1.00 0.00 S ATOM 45 CE MET A 5 31.280 21.885 34.195 1.00 0.00 C ATOM 0 HA MET A 5 28.996 23.121 30.513 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.361 20.134 30.027 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.615 21.327 29.754 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.301 20.672 32.418 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.915 20.208 31.916 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.710 22.691 34.790 1.00 0.00 H new ATOM 0 HE2 MET A 5 30.391 21.500 34.695 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.011 21.084 34.086 1.00 0.00 H new ATOM 55 N PRO A 6 29.224 23.231 27.895 1.00 0.00 N ATOM 56 CA PRO A 6 28.864 23.668 26.545 1.00 0.00 C ATOM 57 C PRO A 6 28.779 22.546 25.501 1.00 0.00 C ATOM 58 O PRO A 6 27.933 22.599 24.608 1.00 0.00 O ATOM 59 CB PRO A 6 29.914 24.715 26.158 1.00 0.00 C ATOM 60 CG PRO A 6 30.441 25.235 27.496 1.00 0.00 C ATOM 61 CD PRO A 6 30.348 24.012 28.403 1.00 0.00 C ATOM 0 HA PRO A 6 27.850 24.069 26.557 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.712 24.275 25.560 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.476 25.517 25.564 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.465 25.598 27.412 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.839 26.063 27.872 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.271 23.433 28.376 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.185 24.305 29.440 1.00 0.00 H new ATOM 69 N GLU A 7 29.629 21.526 25.585 1.00 0.00 N ATOM 70 CA GLU A 7 29.654 20.374 24.697 1.00 0.00 C ATOM 71 C GLU A 7 28.550 19.342 24.983 1.00 0.00 C ATOM 72 O GLU A 7 28.176 18.570 24.096 1.00 0.00 O ATOM 73 CB GLU A 7 31.061 19.770 24.778 1.00 0.00 C ATOM 74 CG GLU A 7 31.400 18.911 26.011 1.00 0.00 C ATOM 75 CD GLU A 7 31.416 19.693 27.327 1.00 0.00 C ATOM 76 OE1 GLU A 7 31.769 20.897 27.321 1.00 0.00 O ATOM 77 OE2 GLU A 7 31.080 19.096 28.375 1.00 0.00 O ATOM 0 H GLU A 7 30.349 21.481 26.306 1.00 0.00 H new ATOM 0 HA GLU A 7 29.435 20.701 23.680 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.215 19.158 23.890 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.780 20.587 24.730 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.673 18.102 26.089 1.00 0.00 H new ATOM 0 HG3 GLU A 7 32.376 18.449 25.862 1.00 0.00 H new ATOM 84 N TYR A 8 28.012 19.356 26.205 1.00 0.00 N ATOM 85 CA TYR A 8 26.827 18.602 26.614 1.00 0.00 C ATOM 86 C TYR A 8 25.554 19.347 26.178 1.00 0.00 C ATOM 87 O TYR A 8 24.633 18.743 25.627 1.00 0.00 O ATOM 88 CB TYR A 8 26.894 18.394 28.139 1.00 0.00 C ATOM 89 CG TYR A 8 25.967 17.339 28.719 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.574 17.551 28.761 1.00 0.00 C ATOM 91 CD2 TYR A 8 26.508 16.172 29.293 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.731 16.604 29.373 1.00 0.00 C ATOM 93 CE2 TYR A 8 25.670 15.232 29.924 1.00 0.00 C ATOM 94 CZ TYR A 8 24.278 15.453 29.974 1.00 0.00 C ATOM 95 OH TYR A 8 23.468 14.585 30.626 1.00 0.00 O ATOM 0 H TYR A 8 28.405 19.913 26.964 1.00 0.00 H new ATOM 0 HA TYR A 8 26.798 17.625 26.132 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.918 18.131 28.403 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.674 19.345 28.623 1.00 0.00 H new ATOM 0 HD1 TYR A 8 24.152 18.443 28.322 1.00 0.00 H new ATOM 0 HD2 TYR A 8 27.573 15.997 29.249 1.00 0.00 H new ATOM 0 HE1 TYR A 8 22.662 16.760 29.382 1.00 0.00 H new ATOM 0 HE2 TYR A 8 26.093 14.343 30.369 1.00 0.00 H new ATOM 0 HH TYR A 8 24.002 13.844 30.982 1.00 0.00 H new ATOM 105 N CYS A 9 25.515 20.676 26.342 1.00 0.00 N ATOM 106 CA CYS A 9 24.375 21.511 25.964 1.00 0.00 C ATOM 107 C CYS A 9 24.031 21.404 24.475 1.00 0.00 C ATOM 108 O CYS A 9 22.863 21.243 24.128 1.00 0.00 O ATOM 109 CB CYS A 9 24.658 22.969 26.348 1.00 0.00 C ATOM 110 SG CYS A 9 24.740 23.308 28.123 1.00 0.00 S ATOM 0 H CYS A 9 26.287 21.205 26.747 1.00 0.00 H new ATOM 0 HA CYS A 9 23.505 21.146 26.509 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.603 23.268 25.895 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.882 23.598 25.912 1.00 0.00 H new ATOM 115 N ALA A 10 25.036 21.418 23.593 1.00 0.00 N ATOM 116 CA ALA A 10 24.814 21.233 22.158 1.00 0.00 C ATOM 117 C ALA A 10 24.557 19.766 21.739 1.00 0.00 C ATOM 118 O ALA A 10 24.073 19.529 20.632 1.00 0.00 O ATOM 119 CB ALA A 10 25.959 21.916 21.404 1.00 0.00 C ATOM 0 H ALA A 10 26.013 21.556 23.850 1.00 0.00 H new ATOM 0 HA ALA A 10 23.876 21.714 21.880 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.814 21.791 20.331 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.972 22.979 21.647 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.907 21.466 21.697 1.00 0.00 H new ATOM 125 N GLY A 11 24.808 18.795 22.625 1.00 0.00 N ATOM 126 CA GLY A 11 24.385 17.402 22.443 1.00 0.00 C ATOM 127 C GLY A 11 22.889 17.186 22.711 1.00 0.00 C ATOM 128 O GLY A 11 22.230 16.460 21.961 1.00 0.00 O ATOM 0 H GLY A 11 25.315 18.956 23.496 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.614 17.089 21.424 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.963 16.763 23.110 1.00 0.00 H new ATOM 132 N GLN A 12 22.327 17.848 23.734 1.00 0.00 N ATOM 133 CA GLN A 12 20.914 17.695 24.130 1.00 0.00 C ATOM 134 C GLN A 12 19.944 18.732 23.521 1.00 0.00 C ATOM 135 O GLN A 12 18.757 18.430 23.378 1.00 0.00 O ATOM 136 CB GLN A 12 20.797 17.623 25.662 1.00 0.00 C ATOM 137 CG GLN A 12 21.154 18.925 26.399 1.00 0.00 C ATOM 138 CD GLN A 12 21.105 18.803 27.920 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.492 17.917 28.505 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.746 19.702 28.631 1.00 0.00 N ATOM 0 H GLN A 12 22.842 18.510 24.315 1.00 0.00 H new ATOM 0 HA GLN A 12 20.585 16.750 23.697 1.00 0.00 H new ATOM 0 HB2 GLN A 12 19.776 17.344 25.921 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.447 16.827 26.025 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.154 19.238 26.101 1.00 0.00 H new ATOM 0 HG3 GLN A 12 20.467 19.710 26.084 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.262 20.448 28.165 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.728 19.654 29.650 1.00 0.00 H new ATOM 149 N CYS A 13 20.426 19.918 23.131 1.00 0.00 N ATOM 150 CA CYS A 13 19.612 20.972 22.503 1.00 0.00 C ATOM 151 C CYS A 13 20.001 21.213 21.026 1.00 0.00 C ATOM 152 O CYS A 13 21.183 21.354 20.695 1.00 0.00 O ATOM 153 CB CYS A 13 19.704 22.283 23.306 1.00 0.00 C ATOM 154 SG CYS A 13 19.655 22.253 25.127 1.00 0.00 S ATOM 0 H CYS A 13 21.406 20.179 23.243 1.00 0.00 H new ATOM 0 HA CYS A 13 18.579 20.624 22.512 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.633 22.774 23.017 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.888 22.924 22.972 1.00 0.00 H new ATOM 159 N ARG A 14 18.997 21.336 20.143 1.00 0.00 N ATOM 160 CA ARG A 14 19.132 21.738 18.726 1.00 0.00 C ATOM 161 C ARG A 14 18.673 23.188 18.533 1.00 0.00 C ATOM 162 O ARG A 14 17.773 23.652 19.242 1.00 0.00 O ATOM 163 CB ARG A 14 18.337 20.778 17.820 1.00 0.00 C ATOM 164 CG ARG A 14 18.877 19.337 17.731 1.00 0.00 C ATOM 165 CD ARG A 14 20.145 19.185 16.869 1.00 0.00 C ATOM 166 NE ARG A 14 21.397 19.395 17.626 1.00 0.00 N ATOM 167 CZ ARG A 14 22.485 20.014 17.197 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.598 20.459 15.981 1.00 0.00 N ATOM 169 NH2 ARG A 14 23.504 20.208 17.979 1.00 0.00 N ATOM 0 H ARG A 14 18.028 21.152 20.403 1.00 0.00 H new ATOM 0 HA ARG A 14 20.183 21.679 18.443 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.308 20.739 18.178 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.308 21.198 16.814 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.092 18.980 18.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.097 18.694 17.324 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.158 18.188 16.428 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.103 19.898 16.045 1.00 0.00 H new ATOM 0 HE ARG A 14 21.425 19.025 18.576 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.831 20.336 15.320 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.453 20.931 15.688 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.475 19.881 18.945 1.00 0.00 H new ATOM 0 HH22 ARG A 14 24.333 20.688 17.627 1.00 0.00 H new ATOM 183 N GLY A 15 19.271 23.902 17.586 1.00 0.00 N ATOM 184 CA GLY A 15 19.243 25.368 17.504 1.00 0.00 C ATOM 185 C GLY A 15 20.423 26.008 18.255 1.00 0.00 C ATOM 186 O GLY A 15 21.431 25.346 18.498 1.00 0.00 O ATOM 0 H GLY A 15 19.805 23.471 16.831 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.270 25.674 16.458 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.305 25.737 17.920 1.00 0.00 H new ATOM 190 N LYS A 16 20.331 27.297 18.599 1.00 0.00 N ATOM 191 CA LYS A 16 21.377 28.088 19.273 1.00 0.00 C ATOM 192 C LYS A 16 20.863 28.759 20.548 1.00 0.00 C ATOM 193 O LYS A 16 21.513 28.624 21.583 1.00 0.00 O ATOM 194 CB LYS A 16 21.965 29.108 18.282 1.00 0.00 C ATOM 195 CG LYS A 16 23.188 29.838 18.867 1.00 0.00 C ATOM 196 CD LYS A 16 23.896 30.773 17.876 1.00 0.00 C ATOM 197 CE LYS A 16 22.983 31.899 17.380 1.00 0.00 C ATOM 198 NZ LYS A 16 23.743 32.988 16.725 1.00 0.00 N ATOM 0 H LYS A 16 19.492 27.845 18.409 1.00 0.00 H new ATOM 0 HA LYS A 16 22.170 27.412 19.593 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.253 28.597 17.363 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.200 29.837 18.015 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.871 30.418 19.733 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.903 29.097 19.224 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.775 31.206 18.354 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.249 30.193 17.023 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.256 31.492 16.677 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.421 32.305 18.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.085 33.727 16.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.419 33.395 17.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.260 32.607 15.907 1.00 0.00 H new ATOM 212 N VAL A 17 19.682 29.388 20.519 1.00 0.00 N ATOM 213 CA VAL A 17 19.027 29.952 21.721 1.00 0.00 C ATOM 214 C VAL A 17 18.839 28.876 22.795 1.00 0.00 C ATOM 215 O VAL A 17 19.063 29.144 23.974 1.00 0.00 O ATOM 216 CB VAL A 17 17.656 30.578 21.378 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.957 31.166 22.610 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.784 31.718 20.365 1.00 0.00 C ATOM 0 H VAL A 17 19.146 29.524 19.662 1.00 0.00 H new ATOM 0 HA VAL A 17 19.681 30.735 22.105 1.00 0.00 H new ATOM 0 HB VAL A 17 17.071 29.756 20.965 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.998 31.593 22.315 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.793 30.379 23.345 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.583 31.945 23.046 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.797 32.129 20.153 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.422 32.500 20.776 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.225 31.338 19.443 1.00 0.00 H new ATOM 228 N SER A 18 18.499 27.650 22.388 1.00 0.00 N ATOM 229 CA SER A 18 18.335 26.477 23.252 1.00 0.00 C ATOM 230 C SER A 18 19.651 26.023 23.894 1.00 0.00 C ATOM 231 O SER A 18 19.705 25.823 25.107 1.00 0.00 O ATOM 232 CB SER A 18 17.716 25.351 22.418 1.00 0.00 C ATOM 233 OG SER A 18 18.630 24.952 21.410 1.00 0.00 O ATOM 0 H SER A 18 18.323 27.438 21.406 1.00 0.00 H new ATOM 0 HA SER A 18 17.679 26.745 24.080 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.470 24.503 23.057 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.784 25.689 21.965 1.00 0.00 H new ATOM 0 HG SER A 18 18.135 24.680 20.609 1.00 0.00 H new ATOM 239 N GLN A 19 20.735 25.928 23.113 1.00 0.00 N ATOM 240 CA GLN A 19 22.078 25.627 23.600 1.00 0.00 C ATOM 241 C GLN A 19 22.550 26.718 24.578 1.00 0.00 C ATOM 242 O GLN A 19 23.025 26.395 25.664 1.00 0.00 O ATOM 243 CB GLN A 19 23.039 25.461 22.405 1.00 0.00 C ATOM 244 CG GLN A 19 22.587 24.351 21.436 1.00 0.00 C ATOM 245 CD GLN A 19 23.541 24.095 20.267 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.479 24.831 19.983 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.347 23.011 19.549 1.00 0.00 N ATOM 0 H GLN A 19 20.696 26.062 22.103 1.00 0.00 H new ATOM 0 HA GLN A 19 22.067 24.687 24.151 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.108 26.405 21.864 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.038 25.231 22.775 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.465 23.425 21.998 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.607 24.613 21.037 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.572 22.385 19.769 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.971 22.796 18.772 1.00 0.00 H new ATOM 256 N ASP A 20 22.321 27.995 24.255 1.00 0.00 N ATOM 257 CA ASP A 20 22.597 29.143 25.132 1.00 0.00 C ATOM 258 C ASP A 20 21.731 29.161 26.407 1.00 0.00 C ATOM 259 O ASP A 20 22.169 29.633 27.458 1.00 0.00 O ATOM 260 CB ASP A 20 22.420 30.433 24.319 1.00 0.00 C ATOM 261 CG ASP A 20 22.729 31.683 25.142 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.925 32.062 25.228 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.788 32.291 25.697 1.00 0.00 O ATOM 0 H ASP A 20 21.929 28.268 23.354 1.00 0.00 H new ATOM 0 HA ASP A 20 23.624 29.058 25.487 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.074 30.403 23.448 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.397 30.489 23.948 1.00 0.00 H new ATOM 268 N TYR A 21 20.526 28.592 26.367 1.00 0.00 N ATOM 269 CA TYR A 21 19.695 28.428 27.559 1.00 0.00 C ATOM 270 C TYR A 21 20.295 27.382 28.511 1.00 0.00 C ATOM 271 O TYR A 21 20.283 27.550 29.732 1.00 0.00 O ATOM 272 CB TYR A 21 18.245 28.116 27.161 1.00 0.00 C ATOM 273 CG TYR A 21 17.250 28.609 28.189 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.748 29.921 28.097 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.886 27.791 29.274 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.901 30.423 29.103 1.00 0.00 C ATOM 277 CE2 TYR A 21 16.030 28.287 30.279 1.00 0.00 C ATOM 278 CZ TYR A 21 15.543 29.609 30.196 1.00 0.00 C ATOM 279 OH TYR A 21 14.774 30.127 31.187 1.00 0.00 O ATOM 0 H TYR A 21 20.101 28.234 25.512 1.00 0.00 H new ATOM 0 HA TYR A 21 19.677 29.367 28.112 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.028 28.577 26.198 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.129 27.040 27.033 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.013 30.543 27.254 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.263 26.781 29.337 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.525 31.433 29.037 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.748 27.657 31.110 1.00 0.00 H new ATOM 0 HH TYR A 21 14.613 29.441 31.868 1.00 0.00 H new ATOM 289 N CYS A 22 20.952 26.352 27.971 1.00 0.00 N ATOM 290 CA CYS A 22 21.683 25.388 28.779 1.00 0.00 C ATOM 291 C CYS A 22 22.983 25.992 29.347 1.00 0.00 C ATOM 292 O CYS A 22 23.322 25.708 30.499 1.00 0.00 O ATOM 293 CB CYS A 22 21.889 24.128 27.940 1.00 0.00 C ATOM 294 SG CYS A 22 22.865 22.821 28.719 1.00 0.00 S ATOM 0 H CYS A 22 20.989 26.169 26.968 1.00 0.00 H new ATOM 0 HA CYS A 22 21.111 25.112 29.665 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.911 23.721 27.682 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.374 24.411 27.006 1.00 0.00 H new ATOM 299 N LEU A 23 23.650 26.899 28.616 1.00 0.00 N ATOM 300 CA LEU A 23 24.827 27.627 29.122 1.00 0.00 C ATOM 301 C LEU A 23 24.515 28.446 30.385 1.00 0.00 C ATOM 302 O LEU A 23 25.350 28.487 31.293 1.00 0.00 O ATOM 303 CB LEU A 23 25.413 28.565 28.046 1.00 0.00 C ATOM 304 CG LEU A 23 25.951 27.893 26.775 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.484 28.949 25.806 1.00 0.00 C ATOM 306 CD2 LEU A 23 27.070 26.889 27.049 1.00 0.00 C ATOM 0 H LEU A 23 23.391 27.148 27.661 1.00 0.00 H new ATOM 0 HA LEU A 23 25.561 26.864 29.381 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.640 29.277 27.755 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.222 29.140 28.497 1.00 0.00 H new ATOM 0 HG LEU A 23 25.110 27.350 26.345 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.863 28.461 24.908 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.680 29.633 25.535 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.290 29.507 26.283 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.404 26.451 26.108 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.906 27.398 27.530 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.699 26.101 27.705 1.00 0.00 H new ATOM 318 N LYS A 24 23.334 29.080 30.462 1.00 0.00 N ATOM 319 CA LYS A 24 22.964 29.996 31.566 1.00 0.00 C ATOM 320 C LYS A 24 22.024 29.399 32.629 1.00 0.00 C ATOM 321 O LYS A 24 21.979 29.916 33.751 1.00 0.00 O ATOM 322 CB LYS A 24 22.348 31.287 30.994 1.00 0.00 C ATOM 323 CG LYS A 24 23.176 31.960 29.883 1.00 0.00 C ATOM 324 CD LYS A 24 22.578 33.288 29.386 1.00 0.00 C ATOM 325 CE LYS A 24 21.063 33.307 29.124 1.00 0.00 C ATOM 326 NZ LYS A 24 20.597 32.237 28.212 1.00 0.00 N ATOM 0 H LYS A 24 22.602 28.975 29.760 1.00 0.00 H new ATOM 0 HA LYS A 24 23.898 30.202 32.089 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.358 31.057 30.601 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.211 31.999 31.808 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.185 32.142 30.253 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.264 31.273 29.041 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.806 34.060 30.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.087 33.566 28.463 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.539 33.214 30.075 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.789 34.274 28.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.559 32.184 28.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.905 32.449 27.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.999 31.326 28.512 1.00 0.00 H new ATOM 340 N ASN A 25 21.251 28.361 32.303 1.00 0.00 N ATOM 341 CA ASN A 25 20.166 27.838 33.155 1.00 0.00 C ATOM 342 C ASN A 25 20.106 26.295 33.248 1.00 0.00 C ATOM 343 O ASN A 25 19.295 25.760 34.001 1.00 0.00 O ATOM 344 CB ASN A 25 18.849 28.429 32.616 1.00 0.00 C ATOM 345 CG ASN A 25 17.698 28.359 33.604 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.842 27.489 33.545 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.621 29.286 34.530 1.00 0.00 N ATOM 0 H ASN A 25 21.358 27.848 31.428 1.00 0.00 H new ATOM 0 HA ASN A 25 20.354 28.146 34.184 1.00 0.00 H new ATOM 0 HB2 ASN A 25 19.015 29.470 32.339 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.568 27.898 31.707 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.849 29.278 35.197 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.333 30.014 34.583 1.00 0.00 H new ATOM 354 N CYS A 26 20.936 25.565 32.493 1.00 0.00 N ATOM 355 CA CYS A 26 20.933 24.096 32.418 1.00 0.00 C ATOM 356 C CYS A 26 19.559 23.463 32.086 1.00 0.00 C ATOM 357 O CYS A 26 19.166 22.430 32.640 1.00 0.00 O ATOM 358 CB CYS A 26 21.641 23.492 33.637 1.00 0.00 C ATOM 359 SG CYS A 26 22.154 21.779 33.358 1.00 0.00 S ATOM 0 H CYS A 26 21.649 25.990 31.900 1.00 0.00 H new ATOM 0 HA CYS A 26 21.521 23.824 31.541 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.515 24.095 33.882 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.974 23.533 34.498 1.00 0.00 H new ATOM 0 HG CYS A 26 22.748 21.325 34.422 1.00 0.00 H new ATOM 364 N ARG A 27 18.851 24.087 31.136 1.00 0.00 N ATOM 365 CA ARG A 27 17.700 23.530 30.404 1.00 0.00 C ATOM 366 C ARG A 27 17.854 23.816 28.911 1.00 0.00 C ATOM 367 O ARG A 27 18.543 24.764 28.545 1.00 0.00 O ATOM 368 CB ARG A 27 16.373 24.164 30.857 1.00 0.00 C ATOM 369 CG ARG A 27 16.044 24.100 32.358 1.00 0.00 C ATOM 370 CD ARG A 27 14.749 24.867 32.693 1.00 0.00 C ATOM 371 NE ARG A 27 13.623 24.502 31.807 1.00 0.00 N ATOM 372 CZ ARG A 27 12.904 25.312 31.046 1.00 0.00 C ATOM 373 NH1 ARG A 27 13.012 26.606 31.091 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.045 24.834 30.196 1.00 0.00 N ATOM 0 H ARG A 27 19.073 25.038 30.841 1.00 0.00 H new ATOM 0 HA ARG A 27 17.678 22.459 30.608 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.378 25.212 30.556 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.563 23.680 30.312 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.939 23.059 32.663 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.872 24.518 32.930 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.471 24.667 33.728 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.935 25.938 32.614 1.00 0.00 H new ATOM 0 HE ARG A 27 13.372 23.514 31.779 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.674 27.040 31.734 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.435 27.187 30.483 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.920 23.825 30.110 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.496 25.467 29.615 1.00 0.00 H new ATOM 388 N CYS A 28 17.139 23.091 28.062 1.00 0.00 N ATOM 389 CA CYS A 28 16.764 23.601 26.741 1.00 0.00 C ATOM 390 C CYS A 28 15.478 24.449 26.881 1.00 0.00 C ATOM 391 O CYS A 28 14.598 24.122 27.680 1.00 0.00 O ATOM 392 CB CYS A 28 16.623 22.442 25.739 1.00 0.00 C ATOM 393 SG CYS A 28 17.974 21.230 25.664 1.00 0.00 S ATOM 0 H CYS A 28 16.805 22.148 28.260 1.00 0.00 H new ATOM 0 HA CYS A 28 17.545 24.248 26.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.703 21.906 25.972 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.500 22.870 24.744 1.00 0.00 H new ATOM 398 N ILE A 29 15.367 25.559 26.147 1.00 0.00 N ATOM 399 CA ILE A 29 14.270 26.542 26.260 1.00 0.00 C ATOM 400 C ILE A 29 12.913 25.959 25.810 1.00 0.00 C ATOM 401 O ILE A 29 12.795 25.431 24.700 1.00 0.00 O ATOM 402 CB ILE A 29 14.650 27.840 25.505 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.704 29.005 25.860 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.759 27.650 23.981 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.144 30.353 25.268 1.00 0.00 C ATOM 0 H ILE A 29 16.053 25.812 25.436 1.00 0.00 H new ATOM 0 HA ILE A 29 14.136 26.794 27.312 1.00 0.00 H new ATOM 0 HB ILE A 29 15.650 28.101 25.851 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.701 28.770 25.503 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.643 29.096 26.945 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.028 28.598 23.514 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.525 26.907 23.761 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.801 27.311 23.587 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.433 31.127 25.558 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.134 30.610 25.645 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.177 30.279 24.181 1.00 0.00 H new