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 Single : A 5 MET CE :methyl -160:sc= 0 (180deg=-0.00923) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.356 USER MOD Single : A 19 GLN : amide:sc= 0.852 K(o=0.85,f=-0.43) USER MOD Single : A 21 TYR OH : rot 180:sc=-0.00251 USER MOD Single : A 24 LYS NZ :NH3+ 174:sc= 2.1 (180deg=1.92) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.818 21.557 31.833 1.00 0.00 N ATOM 39 CA MET A 5 28.954 21.980 31.006 1.00 0.00 C ATOM 40 C MET A 5 28.528 22.300 29.553 1.00 0.00 C ATOM 41 O MET A 5 27.622 21.643 29.028 1.00 0.00 O ATOM 42 CB MET A 5 30.056 20.908 31.041 1.00 0.00 C ATOM 43 CG MET A 5 30.614 20.650 32.450 1.00 0.00 C ATOM 44 SD MET A 5 31.197 22.101 33.382 1.00 0.00 S ATOM 45 CE MET A 5 32.604 22.626 32.366 1.00 0.00 C ATOM 0 HA MET A 5 29.349 22.905 31.425 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.658 19.976 30.640 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.872 21.215 30.386 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.839 20.158 33.037 1.00 0.00 H new ATOM 0 HG3 MET A 5 31.442 19.947 32.364 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.268 23.254 32.960 1.00 0.00 H new ATOM 0 HE2 MET A 5 33.150 21.749 32.019 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.242 23.191 31.507 1.00 0.00 H new ATOM 55 N PRO A 6 29.178 23.256 28.855 1.00 0.00 N ATOM 56 CA PRO A 6 28.846 23.618 27.468 1.00 0.00 C ATOM 57 C PRO A 6 28.809 22.447 26.469 1.00 0.00 C ATOM 58 O PRO A 6 27.943 22.409 25.595 1.00 0.00 O ATOM 59 CB PRO A 6 29.907 24.646 27.062 1.00 0.00 C ATOM 60 CG PRO A 6 30.266 25.328 28.378 1.00 0.00 C ATOM 61 CD PRO A 6 30.161 24.191 29.392 1.00 0.00 C ATOM 0 HA PRO A 6 27.826 24.001 27.435 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.775 24.168 26.608 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.518 25.358 26.334 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.269 25.754 28.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.580 26.142 28.611 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.126 23.704 29.532 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.849 24.566 30.367 1.00 0.00 H new ATOM 69 N GLU A 7 29.719 21.483 26.611 1.00 0.00 N ATOM 70 CA GLU A 7 29.803 20.260 25.798 1.00 0.00 C ATOM 71 C GLU A 7 28.603 19.313 25.980 1.00 0.00 C ATOM 72 O GLU A 7 28.198 18.635 25.030 1.00 0.00 O ATOM 73 CB GLU A 7 31.118 19.566 26.177 1.00 0.00 C ATOM 74 CG GLU A 7 31.333 18.192 25.540 1.00 0.00 C ATOM 75 CD GLU A 7 32.786 17.759 25.726 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.204 17.456 26.869 1.00 0.00 O ATOM 77 OE2 GLU A 7 33.548 17.721 24.728 1.00 0.00 O ATOM 0 H GLU A 7 30.448 21.530 27.322 1.00 0.00 H new ATOM 0 HA GLU A 7 29.780 20.531 24.743 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.948 20.214 25.894 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.154 19.457 27.261 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.665 17.461 25.995 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.088 18.230 24.479 1.00 0.00 H new ATOM 84 N TYR A 8 27.997 19.286 27.171 1.00 0.00 N ATOM 85 CA TYR A 8 26.743 18.574 27.412 1.00 0.00 C ATOM 86 C TYR A 8 25.570 19.283 26.718 1.00 0.00 C ATOM 87 O TYR A 8 24.774 18.621 26.051 1.00 0.00 O ATOM 88 CB TYR A 8 26.523 18.407 28.928 1.00 0.00 C ATOM 89 CG TYR A 8 25.093 18.081 29.311 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.609 16.762 29.218 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.228 19.123 29.696 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.253 16.491 29.489 1.00 0.00 C ATOM 93 CE2 TYR A 8 22.880 18.853 29.994 1.00 0.00 C ATOM 94 CZ TYR A 8 22.388 17.539 29.870 1.00 0.00 C ATOM 95 OH TYR A 8 21.069 17.300 30.091 1.00 0.00 O ATOM 0 H TYR A 8 28.365 19.759 27.996 1.00 0.00 H new ATOM 0 HA TYR A 8 26.801 17.577 26.976 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.176 17.615 29.294 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.823 19.326 29.432 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.276 15.959 28.939 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.601 20.134 29.763 1.00 0.00 H new ATOM 0 HE1 TYR A 8 22.876 15.482 29.405 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.225 19.649 30.316 1.00 0.00 H new ATOM 0 HH TYR A 8 20.624 18.135 30.346 1.00 0.00 H new ATOM 105 N CYS A 9 25.492 20.620 26.798 1.00 0.00 N ATOM 106 CA CYS A 9 24.417 21.384 26.169 1.00 0.00 C ATOM 107 C CYS A 9 24.423 21.245 24.639 1.00 0.00 C ATOM 108 O CYS A 9 23.445 20.788 24.046 1.00 0.00 O ATOM 109 CB CYS A 9 24.502 22.866 26.572 1.00 0.00 C ATOM 110 SG CYS A 9 24.421 23.248 28.339 1.00 0.00 S ATOM 0 H CYS A 9 26.170 21.194 27.299 1.00 0.00 H new ATOM 0 HA CYS A 9 23.475 20.969 26.528 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.436 23.269 26.182 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.692 23.399 26.074 1.00 0.00 H new ATOM 115 N ALA A 10 25.523 21.626 23.976 1.00 0.00 N ATOM 116 CA ALA A 10 25.563 21.690 22.519 1.00 0.00 C ATOM 117 C ALA A 10 25.642 20.311 21.843 1.00 0.00 C ATOM 118 O ALA A 10 25.151 20.156 20.725 1.00 0.00 O ATOM 119 CB ALA A 10 26.700 22.634 22.112 1.00 0.00 C ATOM 0 H ALA A 10 26.396 21.894 24.431 1.00 0.00 H new ATOM 0 HA ALA A 10 24.617 22.091 22.156 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.749 22.697 21.025 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.515 23.626 22.525 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.646 22.251 22.496 1.00 0.00 H new ATOM 125 N GLY A 11 26.164 19.287 22.530 1.00 0.00 N ATOM 126 CA GLY A 11 26.250 17.920 22.000 1.00 0.00 C ATOM 127 C GLY A 11 24.899 17.242 21.723 1.00 0.00 C ATOM 128 O GLY A 11 24.862 16.298 20.929 1.00 0.00 O ATOM 0 H GLY A 11 26.540 19.384 23.473 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.825 17.941 21.074 1.00 0.00 H new ATOM 0 HA3 GLY A 11 26.808 17.307 22.708 1.00 0.00 H new ATOM 132 N GLN A 12 23.800 17.727 22.329 1.00 0.00 N ATOM 133 CA GLN A 12 22.448 17.176 22.140 1.00 0.00 C ATOM 134 C GLN A 12 21.332 18.202 21.862 1.00 0.00 C ATOM 135 O GLN A 12 20.375 17.865 21.155 1.00 0.00 O ATOM 136 CB GLN A 12 22.086 16.271 23.332 1.00 0.00 C ATOM 137 CG GLN A 12 21.821 17.012 24.653 1.00 0.00 C ATOM 138 CD GLN A 12 21.486 16.030 25.767 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.325 15.730 26.030 1.00 0.00 O ATOM 140 NE2 GLN A 12 22.476 15.481 26.431 1.00 0.00 N ATOM 0 H GLN A 12 23.827 18.520 22.970 1.00 0.00 H new ATOM 0 HA GLN A 12 22.500 16.598 21.217 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.199 15.692 23.073 1.00 0.00 H new ATOM 0 HB3 GLN A 12 22.897 15.560 23.488 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.698 17.597 24.929 1.00 0.00 H new ATOM 0 HG3 GLN A 12 20.998 17.715 24.522 1.00 0.00 H new ATOM 0 HE21 GLN A 12 23.440 15.732 26.210 1.00 0.00 H new ATOM 0 HE22 GLN A 12 22.282 14.803 27.168 1.00 0.00 H new ATOM 149 N CYS A 13 21.420 19.434 22.377 1.00 0.00 N ATOM 150 CA CYS A 13 20.399 20.469 22.174 1.00 0.00 C ATOM 151 C CYS A 13 20.706 21.309 20.921 1.00 0.00 C ATOM 152 O CYS A 13 21.837 21.761 20.730 1.00 0.00 O ATOM 153 CB CYS A 13 20.244 21.318 23.445 1.00 0.00 C ATOM 154 SG CYS A 13 19.778 20.365 24.922 1.00 0.00 S ATOM 0 H CYS A 13 22.206 19.743 22.949 1.00 0.00 H new ATOM 0 HA CYS A 13 19.436 19.992 21.990 1.00 0.00 H new ATOM 0 HB2 CYS A 13 21.184 21.835 23.641 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.490 22.084 23.267 1.00 0.00 H new ATOM 159 N ARG A 14 19.710 21.512 20.049 1.00 0.00 N ATOM 160 CA ARG A 14 19.907 22.010 18.677 1.00 0.00 C ATOM 161 C ARG A 14 20.244 23.497 18.594 1.00 0.00 C ATOM 162 O ARG A 14 19.779 24.299 19.407 1.00 0.00 O ATOM 163 CB ARG A 14 18.707 21.655 17.766 1.00 0.00 C ATOM 164 CG ARG A 14 17.531 22.660 17.727 1.00 0.00 C ATOM 165 CD ARG A 14 16.686 22.697 19.005 1.00 0.00 C ATOM 166 NE ARG A 14 15.654 23.755 18.958 1.00 0.00 N ATOM 167 CZ ARG A 14 14.446 23.748 19.498 1.00 0.00 C ATOM 168 NH1 ARG A 14 13.955 22.734 20.151 1.00 0.00 N ATOM 169 NH2 ARG A 14 13.686 24.797 19.392 1.00 0.00 N ATOM 0 H ARG A 14 18.732 21.334 20.277 1.00 0.00 H new ATOM 0 HA ARG A 14 20.790 21.489 18.307 1.00 0.00 H new ATOM 0 HB2 ARG A 14 19.079 21.530 16.749 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.316 20.688 18.083 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.928 23.658 17.540 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.884 22.411 16.886 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.206 21.729 19.150 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.336 22.863 19.864 1.00 0.00 H new ATOM 0 HE ARG A 14 15.906 24.599 18.443 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.510 21.886 20.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.016 22.788 20.545 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.021 25.622 18.894 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.754 24.796 19.807 1.00 0.00 H new ATOM 183 N GLY A 15 20.914 23.877 17.515 1.00 0.00 N ATOM 184 CA GLY A 15 20.958 25.260 17.029 1.00 0.00 C ATOM 185 C GLY A 15 21.901 26.134 17.847 1.00 0.00 C ATOM 186 O GLY A 15 23.061 25.766 18.032 1.00 0.00 O ATOM 0 H GLY A 15 21.452 23.228 16.940 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.275 25.266 15.986 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.955 25.685 17.060 1.00 0.00 H new ATOM 190 N LYS A 16 21.420 27.286 18.325 1.00 0.00 N ATOM 191 CA LYS A 16 22.174 28.209 19.186 1.00 0.00 C ATOM 192 C LYS A 16 21.342 28.778 20.343 1.00 0.00 C ATOM 193 O LYS A 16 21.895 28.950 21.426 1.00 0.00 O ATOM 194 CB LYS A 16 22.767 29.323 18.300 1.00 0.00 C ATOM 195 CG LYS A 16 24.042 29.963 18.863 1.00 0.00 C ATOM 196 CD LYS A 16 25.256 29.018 18.822 1.00 0.00 C ATOM 197 CE LYS A 16 26.503 29.746 19.327 1.00 0.00 C ATOM 198 NZ LYS A 16 27.706 28.885 19.280 1.00 0.00 N ATOM 0 H LYS A 16 20.475 27.612 18.121 1.00 0.00 H new ATOM 0 HA LYS A 16 22.976 27.652 19.672 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.986 28.911 17.315 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.015 30.100 18.161 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.271 30.865 18.295 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.863 30.272 19.893 1.00 0.00 H new ATOM 0 HD2 LYS A 16 25.064 28.139 19.437 1.00 0.00 H new ATOM 0 HD3 LYS A 16 25.418 28.665 17.804 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.672 30.638 18.723 1.00 0.00 H new ATOM 0 HE3 LYS A 16 26.337 30.081 20.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 28.528 29.417 19.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 27.556 28.046 19.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 27.880 28.585 18.299 1.00 0.00 H new ATOM 212 N VAL A 17 20.029 28.984 20.170 1.00 0.00 N ATOM 213 CA VAL A 17 19.095 29.449 21.222 1.00 0.00 C ATOM 214 C VAL A 17 18.853 28.380 22.294 1.00 0.00 C ATOM 215 O VAL A 17 18.970 28.670 23.483 1.00 0.00 O ATOM 216 CB VAL A 17 17.754 29.911 20.602 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.673 30.211 21.650 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.945 31.197 19.789 1.00 0.00 C ATOM 0 H VAL A 17 19.568 28.830 19.273 1.00 0.00 H new ATOM 0 HA VAL A 17 19.566 30.301 21.714 1.00 0.00 H new ATOM 0 HB VAL A 17 17.430 29.079 19.977 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.759 30.530 21.149 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.473 29.312 22.234 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.019 31.004 22.313 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.990 31.503 19.363 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.322 31.986 20.440 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.660 31.017 18.986 1.00 0.00 H new ATOM 228 N SER A 18 18.580 27.129 21.910 1.00 0.00 N ATOM 229 CA SER A 18 18.408 26.032 22.881 1.00 0.00 C ATOM 230 C SER A 18 19.702 25.778 23.658 1.00 0.00 C ATOM 231 O SER A 18 19.691 25.658 24.882 1.00 0.00 O ATOM 232 CB SER A 18 17.953 24.740 22.195 1.00 0.00 C ATOM 233 OG SER A 18 17.397 23.890 23.173 1.00 0.00 O ATOM 0 H SER A 18 18.473 26.846 20.936 1.00 0.00 H new ATOM 0 HA SER A 18 17.631 26.342 23.580 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.218 24.960 21.421 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.796 24.254 21.705 1.00 0.00 H new ATOM 0 HG SER A 18 17.098 23.057 22.751 1.00 0.00 H new ATOM 239 N GLN A 19 20.841 25.811 22.953 1.00 0.00 N ATOM 240 CA GLN A 19 22.167 25.793 23.566 1.00 0.00 C ATOM 241 C GLN A 19 22.336 26.942 24.573 1.00 0.00 C ATOM 242 O GLN A 19 22.703 26.696 25.713 1.00 0.00 O ATOM 243 CB GLN A 19 23.239 25.837 22.479 1.00 0.00 C ATOM 244 CG GLN A 19 23.016 24.662 21.524 1.00 0.00 C ATOM 245 CD GLN A 19 24.164 24.418 20.585 1.00 0.00 C ATOM 246 OE1 GLN A 19 25.110 25.191 20.458 1.00 0.00 O ATOM 247 NE2 GLN A 19 24.088 23.298 19.921 1.00 0.00 N ATOM 0 H GLN A 19 20.863 25.851 21.934 1.00 0.00 H new ATOM 0 HA GLN A 19 22.280 24.865 24.126 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.188 26.781 21.936 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.232 25.779 22.925 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.839 23.759 22.109 1.00 0.00 H new ATOM 0 HG3 GLN A 19 22.114 24.846 20.940 1.00 0.00 H new ATOM 0 HE21 GLN A 19 23.287 22.681 20.052 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.830 23.039 19.270 1.00 0.00 H new ATOM 256 N ASP A 20 21.993 28.178 24.198 1.00 0.00 N ATOM 257 CA ASP A 20 22.107 29.378 25.038 1.00 0.00 C ATOM 258 C ASP A 20 21.180 29.364 26.272 1.00 0.00 C ATOM 259 O ASP A 20 21.513 29.954 27.304 1.00 0.00 O ATOM 260 CB ASP A 20 21.833 30.602 24.150 1.00 0.00 C ATOM 261 CG ASP A 20 22.062 31.921 24.871 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.233 32.234 25.175 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.078 32.663 25.108 1.00 0.00 O ATOM 0 H ASP A 20 21.616 28.379 23.272 1.00 0.00 H new ATOM 0 HA ASP A 20 23.115 29.413 25.450 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.476 30.558 23.271 1.00 0.00 H new ATOM 0 HB3 ASP A 20 20.804 30.563 23.794 1.00 0.00 H new ATOM 268 N TYR A 21 20.043 28.664 26.226 1.00 0.00 N ATOM 269 CA TYR A 21 19.204 28.435 27.412 1.00 0.00 C ATOM 270 C TYR A 21 19.909 27.489 28.392 1.00 0.00 C ATOM 271 O TYR A 21 19.885 27.714 29.606 1.00 0.00 O ATOM 272 CB TYR A 21 17.818 27.913 26.991 1.00 0.00 C ATOM 273 CG TYR A 21 16.704 27.884 28.040 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.780 28.589 29.262 1.00 0.00 C ATOM 275 CD2 TYR A 21 15.527 27.172 27.740 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.679 28.617 30.144 1.00 0.00 C ATOM 277 CE2 TYR A 21 14.428 27.185 28.623 1.00 0.00 C ATOM 278 CZ TYR A 21 14.494 27.922 29.824 1.00 0.00 C ATOM 279 OH TYR A 21 13.436 27.953 30.681 1.00 0.00 O ATOM 0 H TYR A 21 19.677 28.241 25.373 1.00 0.00 H new ATOM 0 HA TYR A 21 19.050 29.380 27.933 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.473 28.523 26.156 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.946 26.898 26.613 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.689 29.111 29.523 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.465 26.608 26.821 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.744 29.173 31.068 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.534 26.630 28.380 1.00 0.00 H new ATOM 0 HH TYR A 21 12.699 27.424 30.310 1.00 0.00 H new ATOM 289 N CYS A 22 20.648 26.501 27.878 1.00 0.00 N ATOM 290 CA CYS A 22 21.426 25.593 28.700 1.00 0.00 C ATOM 291 C CYS A 22 22.689 26.291 29.232 1.00 0.00 C ATOM 292 O CYS A 22 22.949 26.226 30.429 1.00 0.00 O ATOM 293 CB CYS A 22 21.662 24.320 27.886 1.00 0.00 C ATOM 294 SG CYS A 22 22.458 22.940 28.744 1.00 0.00 S ATOM 0 H CYS A 22 20.718 26.315 26.878 1.00 0.00 H new ATOM 0 HA CYS A 22 20.897 25.296 29.606 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.700 23.975 27.508 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.271 24.578 27.020 1.00 0.00 H new ATOM 299 N LEU A 23 23.397 27.081 28.416 1.00 0.00 N ATOM 300 CA LEU A 23 24.590 27.816 28.865 1.00 0.00 C ATOM 301 C LEU A 23 24.277 28.807 29.996 1.00 0.00 C ATOM 302 O LEU A 23 25.023 28.858 30.974 1.00 0.00 O ATOM 303 CB LEU A 23 25.269 28.550 27.695 1.00 0.00 C ATOM 304 CG LEU A 23 25.828 27.649 26.583 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.472 28.507 25.495 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.863 26.639 27.072 1.00 0.00 C ATOM 0 H LEU A 23 23.164 27.229 27.434 1.00 0.00 H new ATOM 0 HA LEU A 23 25.278 27.069 29.260 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.548 29.238 27.253 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.084 29.155 28.093 1.00 0.00 H new ATOM 0 HG LEU A 23 24.977 27.086 26.199 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.867 27.863 24.709 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.725 29.179 25.072 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.284 29.092 25.926 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.212 26.039 26.231 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.707 27.168 27.515 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.411 25.988 27.820 1.00 0.00 H new ATOM 318 N LYS A 24 23.163 29.547 29.912 1.00 0.00 N ATOM 319 CA LYS A 24 22.782 30.508 30.965 1.00 0.00 C ATOM 320 C LYS A 24 22.148 29.839 32.189 1.00 0.00 C ATOM 321 O LYS A 24 22.355 30.301 33.309 1.00 0.00 O ATOM 322 CB LYS A 24 21.833 31.583 30.407 1.00 0.00 C ATOM 323 CG LYS A 24 22.457 32.448 29.297 1.00 0.00 C ATOM 324 CD LYS A 24 21.575 33.642 28.885 1.00 0.00 C ATOM 325 CE LYS A 24 20.098 33.310 28.626 1.00 0.00 C ATOM 326 NZ LYS A 24 19.916 32.300 27.561 1.00 0.00 N ATOM 0 H LYS A 24 22.510 29.502 29.130 1.00 0.00 H new ATOM 0 HA LYS A 24 23.709 30.975 31.298 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.939 31.097 30.017 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.513 32.231 31.223 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.424 32.820 29.636 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.644 31.825 28.423 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.628 34.399 29.668 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.994 34.087 27.982 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.645 32.945 29.548 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.568 34.222 28.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.911 32.039 27.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.229 32.695 26.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.479 31.455 27.784 1.00 0.00 H new ATOM 340 N ASN A 25 21.321 28.809 31.978 1.00 0.00 N ATOM 341 CA ASN A 25 20.283 28.420 32.943 1.00 0.00 C ATOM 342 C ASN A 25 20.046 26.889 33.055 1.00 0.00 C ATOM 343 O ASN A 25 19.192 26.444 33.824 1.00 0.00 O ATOM 344 CB ASN A 25 19.016 29.210 32.539 1.00 0.00 C ATOM 345 CG ASN A 25 18.170 29.658 33.723 1.00 0.00 C ATOM 346 OD1 ASN A 25 17.059 29.202 33.947 1.00 0.00 O ATOM 347 ND2 ASN A 25 18.630 30.628 34.478 1.00 0.00 N ATOM 0 H ASN A 25 21.350 28.225 31.142 1.00 0.00 H new ATOM 0 HA ASN A 25 20.601 28.672 33.955 1.00 0.00 H new ATOM 0 HB2 ASN A 25 19.313 30.087 31.964 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.406 28.590 31.882 1.00 0.00 H new ATOM 0 HD21 ASN A 25 18.061 30.993 35.242 1.00 0.00 H new ATOM 0 HD22 ASN A 25 19.556 31.017 34.301 1.00 0.00 H new ATOM 354 N CYS A 26 20.811 26.077 32.315 1.00 0.00 N ATOM 355 CA CYS A 26 20.785 24.606 32.290 1.00 0.00 C ATOM 356 C CYS A 26 19.426 23.950 31.964 1.00 0.00 C ATOM 357 O CYS A 26 19.072 22.930 32.562 1.00 0.00 O ATOM 358 CB CYS A 26 21.495 24.035 33.526 1.00 0.00 C ATOM 359 SG CYS A 26 23.232 24.527 33.676 1.00 0.00 S ATOM 0 H CYS A 26 21.511 26.453 31.675 1.00 0.00 H new ATOM 0 HA CYS A 26 21.361 24.314 31.412 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.959 24.356 34.420 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.438 22.947 33.494 1.00 0.00 H new ATOM 0 HG CYS A 26 23.742 23.998 34.748 1.00 0.00 H new ATOM 364 N ARG A 27 18.686 24.504 30.990 1.00 0.00 N ATOM 365 CA ARG A 27 17.475 23.907 30.378 1.00 0.00 C ATOM 366 C ARG A 27 17.581 23.929 28.850 1.00 0.00 C ATOM 367 O ARG A 27 18.307 24.768 28.325 1.00 0.00 O ATOM 368 CB ARG A 27 16.203 24.665 30.800 1.00 0.00 C ATOM 369 CG ARG A 27 16.179 25.039 32.290 1.00 0.00 C ATOM 370 CD ARG A 27 14.763 25.310 32.796 1.00 0.00 C ATOM 371 NE ARG A 27 14.778 25.609 34.239 1.00 0.00 N ATOM 372 CZ ARG A 27 13.977 25.138 35.172 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.970 24.354 34.936 1.00 0.00 N ATOM 374 NH2 ARG A 27 14.166 25.460 36.410 1.00 0.00 N ATOM 0 H ARG A 27 18.918 25.413 30.589 1.00 0.00 H new ATOM 0 HA ARG A 27 17.407 22.877 30.730 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.116 25.573 30.204 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.331 24.051 30.574 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.622 24.231 32.872 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.796 25.923 32.451 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.330 26.148 32.250 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.130 24.443 32.605 1.00 0.00 H new ATOM 0 HE ARG A 27 15.497 26.261 34.554 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.760 24.067 33.980 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.388 24.025 35.707 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.936 26.079 36.664 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.545 25.095 37.132 1.00 0.00 H new ATOM 388 N CYS A 28 16.832 23.083 28.143 1.00 0.00 N ATOM 389 CA CYS A 28 16.745 23.131 26.677 1.00 0.00 C ATOM 390 C CYS A 28 15.320 23.468 26.197 1.00 0.00 C ATOM 391 O CYS A 28 14.310 23.039 26.769 1.00 0.00 O ATOM 392 CB CYS A 28 17.350 21.869 26.048 1.00 0.00 C ATOM 393 SG CYS A 28 19.152 21.756 26.277 1.00 0.00 S ATOM 0 H CYS A 28 16.268 22.345 28.566 1.00 0.00 H new ATOM 0 HA CYS A 28 17.357 23.958 26.318 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.878 20.989 26.485 1.00 0.00 H new ATOM 0 HB3 CYS A 28 17.123 21.856 24.982 1.00 0.00 H new ATOM 398 N ILE A 29 15.250 24.317 25.168 1.00 0.00 N ATOM 399 CA ILE A 29 14.043 25.024 24.712 1.00 0.00 C ATOM 400 C ILE A 29 13.130 24.145 23.836 1.00 0.00 C ATOM 401 O ILE A 29 13.588 23.167 23.240 1.00 0.00 O ATOM 402 CB ILE A 29 14.470 26.355 24.034 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.531 27.505 24.450 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.595 26.237 22.505 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.015 28.883 23.980 1.00 0.00 C ATOM 0 H ILE A 29 16.068 24.543 24.603 1.00 0.00 H new ATOM 0 HA ILE A 29 13.420 25.265 25.573 1.00 0.00 H new ATOM 0 HB ILE A 29 15.472 26.589 24.393 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.537 27.318 24.043 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.435 27.512 25.536 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.896 27.199 22.089 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.344 25.485 22.258 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.634 25.944 22.083 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.309 29.647 24.306 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.996 29.089 24.408 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.084 28.893 22.892 1.00 0.00 H new