USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 Set 1.1: A 8 TYR OH : rot 180:sc= 0.211 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.26 X(o=0.47,f=-0.023) USER MOD Single : A 5 MET CE :methyl 172:sc= 0 (180deg=-0.0453) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -131:sc= 1.18 USER MOD Single : A 19 GLN : amide:sc= 0.7 K(o=0.7,f=-0.15) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= 1.86 (180deg=1.33) USER MOD Single : A 25 ASN : amide:sc= 0.547 K(o=0.55,f=-2.7!) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.0186 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.709 21.410 31.348 1.00 0.00 N ATOM 39 CA MET A 5 28.834 21.779 30.486 1.00 0.00 C ATOM 40 C MET A 5 28.331 22.306 29.127 1.00 0.00 C ATOM 41 O MET A 5 27.469 21.661 28.524 1.00 0.00 O ATOM 42 CB MET A 5 29.770 20.582 30.274 1.00 0.00 C ATOM 43 CG MET A 5 30.540 20.199 31.541 1.00 0.00 C ATOM 44 SD MET A 5 31.823 18.940 31.288 1.00 0.00 S ATOM 45 CE MET A 5 33.094 19.897 30.422 1.00 0.00 C ATOM 0 HA MET A 5 29.391 22.574 30.982 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.186 19.726 29.936 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.479 20.817 29.480 1.00 0.00 H new ATOM 0 HG2 MET A 5 31.004 21.095 31.954 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.832 19.834 32.285 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.999 19.297 30.326 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.732 20.169 29.430 1.00 0.00 H new ATOM 0 HE3 MET A 5 33.317 20.802 30.988 1.00 0.00 H new ATOM 55 N PRO A 6 28.889 23.409 28.583 1.00 0.00 N ATOM 56 CA PRO A 6 28.452 23.999 27.308 1.00 0.00 C ATOM 57 C PRO A 6 28.409 23.020 26.123 1.00 0.00 C ATOM 58 O PRO A 6 27.420 22.962 25.389 1.00 0.00 O ATOM 59 CB PRO A 6 29.438 25.141 27.056 1.00 0.00 C ATOM 60 CG PRO A 6 29.803 25.608 28.463 1.00 0.00 C ATOM 61 CD PRO A 6 29.857 24.291 29.231 1.00 0.00 C ATOM 0 HA PRO A 6 27.416 24.329 27.386 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.315 24.801 26.505 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.985 25.942 26.471 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.759 26.132 28.484 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.057 26.289 28.873 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.858 23.862 29.200 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.607 24.441 30.281 1.00 0.00 H new ATOM 69 N GLU A 7 29.423 22.164 25.989 1.00 0.00 N ATOM 70 CA GLU A 7 29.500 21.121 24.976 1.00 0.00 C ATOM 71 C GLU A 7 28.387 20.057 25.085 1.00 0.00 C ATOM 72 O GLU A 7 27.964 19.500 24.070 1.00 0.00 O ATOM 73 CB GLU A 7 30.900 20.511 25.098 1.00 0.00 C ATOM 74 CG GLU A 7 31.174 19.788 26.425 1.00 0.00 C ATOM 75 CD GLU A 7 32.593 19.201 26.435 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.572 19.983 26.352 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.741 17.960 26.527 1.00 0.00 O ATOM 0 H GLU A 7 30.237 22.182 26.604 1.00 0.00 H new ATOM 0 HA GLU A 7 29.337 21.554 23.989 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.047 19.806 24.279 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.638 21.303 24.973 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.056 20.484 27.256 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.444 18.992 26.570 1.00 0.00 H new ATOM 84 N TYR A 8 27.857 19.818 26.290 1.00 0.00 N ATOM 85 CA TYR A 8 26.721 18.923 26.510 1.00 0.00 C ATOM 86 C TYR A 8 25.388 19.613 26.200 1.00 0.00 C ATOM 87 O TYR A 8 24.525 19.007 25.564 1.00 0.00 O ATOM 88 CB TYR A 8 26.746 18.383 27.940 1.00 0.00 C ATOM 89 CG TYR A 8 25.826 17.195 28.150 1.00 0.00 C ATOM 90 CD1 TYR A 8 26.166 15.939 27.623 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.631 17.334 28.885 1.00 0.00 C ATOM 92 CE1 TYR A 8 25.335 14.824 27.846 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.817 16.221 29.140 1.00 0.00 C ATOM 94 CZ TYR A 8 24.167 14.957 28.615 1.00 0.00 C ATOM 95 OH TYR A 8 23.374 13.878 28.825 1.00 0.00 O ATOM 0 H TYR A 8 28.210 20.246 27.146 1.00 0.00 H new ATOM 0 HA TYR A 8 26.812 18.084 25.820 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.766 18.093 28.194 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.461 19.180 28.627 1.00 0.00 H new ATOM 0 HD1 TYR A 8 27.070 15.827 27.043 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.340 18.306 29.255 1.00 0.00 H new ATOM 0 HE1 TYR A 8 25.596 13.864 27.425 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.924 16.330 29.737 1.00 0.00 H new ATOM 0 HH TYR A 8 22.607 14.138 29.377 1.00 0.00 H new ATOM 105 N CYS A 9 25.255 20.902 26.539 1.00 0.00 N ATOM 106 CA CYS A 9 24.127 21.728 26.122 1.00 0.00 C ATOM 107 C CYS A 9 23.952 21.698 24.592 1.00 0.00 C ATOM 108 O CYS A 9 22.854 21.440 24.101 1.00 0.00 O ATOM 109 CB CYS A 9 24.338 23.169 26.602 1.00 0.00 C ATOM 110 SG CYS A 9 24.391 23.447 28.392 1.00 0.00 S ATOM 0 H CYS A 9 25.935 21.399 27.114 1.00 0.00 H new ATOM 0 HA CYS A 9 23.219 21.325 26.571 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.273 23.533 26.176 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.538 23.783 26.188 1.00 0.00 H new ATOM 115 N ALA A 10 25.034 21.893 23.833 1.00 0.00 N ATOM 116 CA ALA A 10 24.988 21.830 22.375 1.00 0.00 C ATOM 117 C ALA A 10 24.863 20.393 21.819 1.00 0.00 C ATOM 118 O ALA A 10 24.271 20.200 20.756 1.00 0.00 O ATOM 119 CB ALA A 10 26.204 22.585 21.832 1.00 0.00 C ATOM 0 H ALA A 10 25.959 22.097 24.211 1.00 0.00 H new ATOM 0 HA ALA A 10 24.075 22.312 22.027 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.195 22.554 20.742 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.167 23.622 22.166 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.117 22.117 22.201 1.00 0.00 H new ATOM 125 N GLY A 11 25.356 19.376 22.536 1.00 0.00 N ATOM 126 CA GLY A 11 25.180 17.966 22.169 1.00 0.00 C ATOM 127 C GLY A 11 23.736 17.467 22.323 1.00 0.00 C ATOM 128 O GLY A 11 23.247 16.721 21.471 1.00 0.00 O ATOM 0 H GLY A 11 25.892 19.510 23.393 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.496 17.826 21.135 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.835 17.353 22.788 1.00 0.00 H new ATOM 132 N GLN A 12 23.032 17.905 23.371 1.00 0.00 N ATOM 133 CA GLN A 12 21.647 17.510 23.672 1.00 0.00 C ATOM 134 C GLN A 12 20.589 18.349 22.932 1.00 0.00 C ATOM 135 O GLN A 12 19.492 17.835 22.693 1.00 0.00 O ATOM 136 CB GLN A 12 21.418 17.606 25.195 1.00 0.00 C ATOM 137 CG GLN A 12 21.961 16.400 25.987 1.00 0.00 C ATOM 138 CD GLN A 12 21.108 15.135 25.845 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.047 15.113 25.237 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.519 14.022 26.408 1.00 0.00 N ATOM 0 H GLN A 12 23.416 18.560 24.052 1.00 0.00 H new ATOM 0 HA GLN A 12 21.523 16.486 23.319 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.891 18.515 25.567 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.349 17.702 25.386 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.975 16.183 25.651 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.025 16.668 27.042 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.400 14.006 26.923 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.958 13.174 26.331 1.00 0.00 H new ATOM 149 N CYS A 13 20.873 19.614 22.591 1.00 0.00 N ATOM 150 CA CYS A 13 19.867 20.593 22.146 1.00 0.00 C ATOM 151 C CYS A 13 20.219 21.251 20.799 1.00 0.00 C ATOM 152 O CYS A 13 21.375 21.599 20.530 1.00 0.00 O ATOM 153 CB CYS A 13 19.665 21.620 23.264 1.00 0.00 C ATOM 154 SG CYS A 13 19.135 20.855 24.823 1.00 0.00 S ATOM 0 H CYS A 13 21.820 19.992 22.616 1.00 0.00 H new ATOM 0 HA CYS A 13 18.929 20.072 21.957 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.596 22.162 23.427 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.921 22.352 22.951 1.00 0.00 H new ATOM 159 N ARG A 14 19.205 21.422 19.941 1.00 0.00 N ATOM 160 CA ARG A 14 19.322 21.843 18.536 1.00 0.00 C ATOM 161 C ARG A 14 19.052 23.334 18.362 1.00 0.00 C ATOM 162 O ARG A 14 18.097 23.855 18.942 1.00 0.00 O ATOM 163 CB ARG A 14 18.380 21.028 17.627 1.00 0.00 C ATOM 164 CG ARG A 14 18.477 19.501 17.765 1.00 0.00 C ATOM 165 CD ARG A 14 19.849 18.949 17.360 1.00 0.00 C ATOM 166 NE ARG A 14 19.936 17.521 17.709 1.00 0.00 N ATOM 167 CZ ARG A 14 20.755 16.954 18.572 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.762 17.570 19.125 1.00 0.00 N ATOM 169 NH2 ARG A 14 20.529 15.722 18.898 1.00 0.00 N ATOM 0 H ARG A 14 18.236 21.264 20.218 1.00 0.00 H new ATOM 0 HA ARG A 14 20.352 21.649 18.237 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.353 21.329 17.836 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.585 21.294 16.590 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.269 19.221 18.798 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.708 19.036 17.148 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.002 19.081 16.289 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.638 19.505 17.866 1.00 0.00 H new ATOM 0 HE ARG A 14 19.287 16.899 17.227 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.951 18.546 18.896 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.361 17.076 19.787 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.738 15.223 18.490 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.142 15.250 19.563 1.00 0.00 H new ATOM 183 N GLY A 15 19.864 24.001 17.548 1.00 0.00 N ATOM 184 CA GLY A 15 19.773 25.444 17.291 1.00 0.00 C ATOM 185 C GLY A 15 20.860 26.237 18.022 1.00 0.00 C ATOM 186 O GLY A 15 22.011 25.799 18.051 1.00 0.00 O ATOM 0 H GLY A 15 20.621 23.549 17.035 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.854 25.625 16.219 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.793 25.805 17.602 1.00 0.00 H new ATOM 190 N LYS A 16 20.506 27.404 18.577 1.00 0.00 N ATOM 191 CA LYS A 16 21.420 28.368 19.212 1.00 0.00 C ATOM 192 C LYS A 16 20.868 28.935 20.522 1.00 0.00 C ATOM 193 O LYS A 16 21.537 28.849 21.549 1.00 0.00 O ATOM 194 CB LYS A 16 21.710 29.471 18.182 1.00 0.00 C ATOM 195 CG LYS A 16 22.736 30.535 18.590 1.00 0.00 C ATOM 196 CD LYS A 16 24.128 29.983 18.926 1.00 0.00 C ATOM 197 CE LYS A 16 25.130 31.141 18.882 1.00 0.00 C ATOM 198 NZ LYS A 16 26.440 30.767 19.453 1.00 0.00 N ATOM 0 H LYS A 16 19.535 27.717 18.598 1.00 0.00 H new ATOM 0 HA LYS A 16 22.343 27.863 19.498 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.056 28.997 17.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.772 29.974 17.947 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.832 31.258 17.780 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.355 31.075 19.456 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.125 29.521 19.913 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.411 29.209 18.213 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.264 31.464 17.850 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.725 31.991 19.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.086 31.581 19.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.318 30.483 20.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.840 29.973 18.913 1.00 0.00 H new ATOM 212 N VAL A 17 19.638 29.451 20.510 1.00 0.00 N ATOM 213 CA VAL A 17 18.934 29.935 21.714 1.00 0.00 C ATOM 214 C VAL A 17 18.713 28.796 22.709 1.00 0.00 C ATOM 215 O VAL A 17 18.895 29.001 23.904 1.00 0.00 O ATOM 216 CB VAL A 17 17.588 30.592 21.346 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.777 31.008 22.579 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.798 31.847 20.492 1.00 0.00 C ATOM 0 H VAL A 17 19.089 29.549 19.656 1.00 0.00 H new ATOM 0 HA VAL A 17 19.564 30.690 22.184 1.00 0.00 H new ATOM 0 HB VAL A 17 17.038 29.832 20.791 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.840 31.465 22.261 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.564 30.129 23.188 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.350 31.726 23.166 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.831 32.288 20.249 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.396 32.569 21.047 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.316 31.578 19.571 1.00 0.00 H new ATOM 228 N SER A 18 18.396 27.583 22.242 1.00 0.00 N ATOM 229 CA SER A 18 18.282 26.382 23.085 1.00 0.00 C ATOM 230 C SER A 18 19.581 26.068 23.839 1.00 0.00 C ATOM 231 O SER A 18 19.562 25.859 25.054 1.00 0.00 O ATOM 232 CB SER A 18 17.878 25.187 22.212 1.00 0.00 C ATOM 233 OG SER A 18 18.869 24.949 21.234 1.00 0.00 O ATOM 0 H SER A 18 18.209 27.403 21.256 1.00 0.00 H new ATOM 0 HA SER A 18 17.518 26.576 23.838 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.747 24.300 22.832 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.920 25.384 21.731 1.00 0.00 H new ATOM 0 HG SER A 18 18.445 24.853 20.356 1.00 0.00 H new ATOM 239 N GLN A 19 20.711 26.131 23.128 1.00 0.00 N ATOM 240 CA GLN A 19 22.052 25.936 23.653 1.00 0.00 C ATOM 241 C GLN A 19 22.388 27.021 24.697 1.00 0.00 C ATOM 242 O GLN A 19 22.725 26.691 25.834 1.00 0.00 O ATOM 243 CB GLN A 19 23.057 25.898 22.495 1.00 0.00 C ATOM 244 CG GLN A 19 22.602 24.881 21.433 1.00 0.00 C ATOM 245 CD GLN A 19 23.647 24.559 20.394 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.591 25.291 20.113 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.486 23.420 19.776 1.00 0.00 N ATOM 0 H GLN A 19 20.708 26.328 22.127 1.00 0.00 H new ATOM 0 HA GLN A 19 22.111 24.979 24.171 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.146 26.888 22.047 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.045 25.628 22.869 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.307 23.958 21.933 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.715 25.269 20.932 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.699 22.817 20.015 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.147 23.133 19.054 1.00 0.00 H new ATOM 256 N ASP A 20 22.193 28.306 24.360 1.00 0.00 N ATOM 257 CA ASP A 20 22.428 29.467 25.242 1.00 0.00 C ATOM 258 C ASP A 20 21.498 29.511 26.477 1.00 0.00 C ATOM 259 O ASP A 20 21.880 30.022 27.536 1.00 0.00 O ATOM 260 CB ASP A 20 22.321 30.760 24.413 1.00 0.00 C ATOM 261 CG ASP A 20 22.731 32.002 25.220 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.943 32.168 25.490 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.843 32.801 25.611 1.00 0.00 O ATOM 0 H ASP A 20 21.856 28.577 23.436 1.00 0.00 H new ATOM 0 HA ASP A 20 23.434 29.368 25.651 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.955 30.677 23.530 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.297 30.880 24.060 1.00 0.00 H new ATOM 268 N TYR A 21 20.301 28.916 26.401 1.00 0.00 N ATOM 269 CA TYR A 21 19.429 28.730 27.563 1.00 0.00 C ATOM 270 C TYR A 21 20.104 27.821 28.595 1.00 0.00 C ATOM 271 O TYR A 21 20.169 28.149 29.781 1.00 0.00 O ATOM 272 CB TYR A 21 18.037 28.210 27.140 1.00 0.00 C ATOM 273 CG TYR A 21 16.914 28.793 27.980 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.546 28.236 29.220 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.280 29.968 27.528 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.598 28.897 30.030 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.328 30.619 28.331 1.00 0.00 C ATOM 278 CZ TYR A 21 15.003 30.100 29.601 1.00 0.00 C ATOM 279 OH TYR A 21 14.163 30.781 30.424 1.00 0.00 O ATOM 0 H TYR A 21 19.912 28.551 25.532 1.00 0.00 H new ATOM 0 HA TYR A 21 19.266 29.698 28.037 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.866 28.454 26.092 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.019 27.123 27.221 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.987 27.307 29.550 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.528 30.371 26.557 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.326 28.477 30.987 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.845 31.517 27.975 1.00 0.00 H new ATOM 0 HH TYR A 21 13.844 31.589 29.970 1.00 0.00 H new ATOM 289 N CYS A 22 20.732 26.742 28.133 1.00 0.00 N ATOM 290 CA CYS A 22 21.439 25.801 28.991 1.00 0.00 C ATOM 291 C CYS A 22 22.731 26.415 29.564 1.00 0.00 C ATOM 292 O CYS A 22 23.023 26.195 30.743 1.00 0.00 O ATOM 293 CB CYS A 22 21.618 24.516 28.184 1.00 0.00 C ATOM 294 SG CYS A 22 22.470 23.129 28.969 1.00 0.00 S ATOM 0 H CYS A 22 20.763 26.496 27.144 1.00 0.00 H new ATOM 0 HA CYS A 22 20.872 25.556 29.889 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.629 24.172 27.882 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.160 24.768 27.273 1.00 0.00 H new ATOM 299 N LEU A 23 23.416 27.298 28.816 1.00 0.00 N ATOM 300 CA LEU A 23 24.610 28.019 29.308 1.00 0.00 C ATOM 301 C LEU A 23 24.337 28.898 30.542 1.00 0.00 C ATOM 302 O LEU A 23 25.245 29.110 31.348 1.00 0.00 O ATOM 303 CB LEU A 23 25.215 28.916 28.207 1.00 0.00 C ATOM 304 CG LEU A 23 25.631 28.226 26.901 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.359 29.214 25.990 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.535 27.024 27.128 1.00 0.00 C ATOM 0 H LEU A 23 23.161 27.533 27.857 1.00 0.00 H new ATOM 0 HA LEU A 23 25.310 27.234 29.596 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.489 29.692 27.964 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.091 29.417 28.620 1.00 0.00 H new ATOM 0 HG LEU A 23 24.710 27.874 26.436 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.649 28.712 25.067 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.698 30.049 25.757 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.250 29.587 26.496 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.795 26.578 26.168 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.444 27.343 27.638 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.015 26.288 27.741 1.00 0.00 H new ATOM 318 N LYS A 24 23.110 29.420 30.684 1.00 0.00 N ATOM 319 CA LYS A 24 22.730 30.395 31.731 1.00 0.00 C ATOM 320 C LYS A 24 21.750 29.843 32.774 1.00 0.00 C ATOM 321 O LYS A 24 21.638 30.394 33.873 1.00 0.00 O ATOM 322 CB LYS A 24 22.137 31.646 31.063 1.00 0.00 C ATOM 323 CG LYS A 24 23.065 32.263 29.998 1.00 0.00 C ATOM 324 CD LYS A 24 22.538 33.569 29.387 1.00 0.00 C ATOM 325 CE LYS A 24 21.046 33.564 29.039 1.00 0.00 C ATOM 326 NZ LYS A 24 20.681 32.483 28.100 1.00 0.00 N ATOM 0 H LYS A 24 22.336 29.176 30.066 1.00 0.00 H new ATOM 0 HA LYS A 24 23.641 30.638 32.279 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.185 31.386 30.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.926 32.393 31.828 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.040 32.452 30.447 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.217 31.537 29.200 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.730 34.383 30.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.106 33.785 28.482 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.464 33.456 29.954 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.776 34.525 28.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.671 32.258 28.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.866 32.793 27.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.248 31.636 28.308 1.00 0.00 H new ATOM 340 N ASN A 25 21.004 28.792 32.428 1.00 0.00 N ATOM 341 CA ASN A 25 19.875 28.264 33.212 1.00 0.00 C ATOM 342 C ASN A 25 19.935 26.731 33.429 1.00 0.00 C ATOM 343 O ASN A 25 19.152 26.187 34.208 1.00 0.00 O ATOM 344 CB ASN A 25 18.587 28.695 32.480 1.00 0.00 C ATOM 345 CG ASN A 25 17.349 28.671 33.361 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.450 27.865 33.182 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.244 29.565 34.315 1.00 0.00 N ATOM 0 H ASN A 25 21.170 28.266 31.570 1.00 0.00 H new ATOM 0 HA ASN A 25 19.909 28.673 34.222 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.723 29.702 32.086 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.427 28.037 31.626 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.412 29.586 34.905 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.994 30.240 34.467 1.00 0.00 H new ATOM 354 N CYS A 26 20.861 26.029 32.753 1.00 0.00 N ATOM 355 CA CYS A 26 20.979 24.560 32.695 1.00 0.00 C ATOM 356 C CYS A 26 19.654 23.825 32.404 1.00 0.00 C ATOM 357 O CYS A 26 19.368 22.759 32.960 1.00 0.00 O ATOM 358 CB CYS A 26 21.807 24.007 33.862 1.00 0.00 C ATOM 359 SG CYS A 26 22.436 22.325 33.587 1.00 0.00 S ATOM 0 H CYS A 26 21.584 26.494 32.204 1.00 0.00 H new ATOM 0 HA CYS A 26 21.561 24.328 31.803 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.650 24.674 34.045 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.195 24.012 34.764 1.00 0.00 H new ATOM 0 HG CYS A 26 23.123 21.944 34.623 1.00 0.00 H new ATOM 364 N ARG A 27 18.864 24.410 31.490 1.00 0.00 N ATOM 365 CA ARG A 27 17.722 23.814 30.775 1.00 0.00 C ATOM 366 C ARG A 27 17.793 24.196 29.302 1.00 0.00 C ATOM 367 O ARG A 27 18.372 25.231 28.990 1.00 0.00 O ATOM 368 CB ARG A 27 16.386 24.364 31.292 1.00 0.00 C ATOM 369 CG ARG A 27 16.195 24.394 32.809 1.00 0.00 C ATOM 370 CD ARG A 27 14.722 24.674 33.142 1.00 0.00 C ATOM 371 NE ARG A 27 14.276 25.999 32.667 1.00 0.00 N ATOM 372 CZ ARG A 27 13.286 26.269 31.833 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.682 25.366 31.121 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.874 27.491 31.677 1.00 0.00 N ATOM 0 H ARG A 27 19.016 25.379 31.211 1.00 0.00 H new ATOM 0 HA ARG A 27 17.774 22.736 30.929 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.267 25.380 30.914 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.583 23.767 30.860 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.501 23.442 33.242 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.830 25.163 33.250 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.098 23.902 32.692 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.579 24.611 34.221 1.00 0.00 H new ATOM 0 HE ARG A 27 14.793 26.802 33.025 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.966 24.389 31.189 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.924 25.634 30.494 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.315 28.248 32.199 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.110 27.693 31.032 1.00 0.00 H new ATOM 388 N CYS A 28 17.123 23.461 28.425 1.00 0.00 N ATOM 389 CA CYS A 28 16.835 23.920 27.061 1.00 0.00 C ATOM 390 C CYS A 28 15.410 24.485 26.956 1.00 0.00 C ATOM 391 O CYS A 28 14.508 24.075 27.693 1.00 0.00 O ATOM 392 CB CYS A 28 17.175 22.813 26.062 1.00 0.00 C ATOM 393 SG CYS A 28 18.945 22.394 26.121 1.00 0.00 S ATOM 0 H CYS A 28 16.762 22.530 28.633 1.00 0.00 H new ATOM 0 HA CYS A 28 17.476 24.762 26.799 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.581 21.926 26.282 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.908 23.134 25.055 1.00 0.00 H new ATOM 398 N ILE A 29 15.236 25.478 26.078 1.00 0.00 N ATOM 399 CA ILE A 29 14.039 26.329 25.995 1.00 0.00 C ATOM 400 C ILE A 29 12.816 25.538 25.481 1.00 0.00 C ATOM 401 O ILE A 29 12.849 24.973 24.380 1.00 0.00 O ATOM 402 CB ILE A 29 14.367 27.601 25.172 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.277 28.677 25.355 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.634 27.317 23.681 1.00 0.00 C ATOM 405 CD1 ILE A 29 13.657 30.034 24.741 1.00 0.00 C ATOM 0 H ILE A 29 15.943 25.721 25.384 1.00 0.00 H new ATOM 0 HA ILE A 29 13.751 26.662 26.992 1.00 0.00 H new ATOM 0 HB ILE A 29 15.304 27.988 25.572 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.350 28.327 24.901 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.081 28.809 26.419 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.857 28.252 23.167 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.483 26.640 23.586 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.752 26.858 23.234 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.848 30.746 24.904 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.567 30.404 25.212 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.825 29.915 23.671 1.00 0.00 H new