USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.0136 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.41 K(o=1.4,f=-1.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0964 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.994 4.482 -1.411 1.00 0.00 N ATOM 64 CA CYS A 4 -8.987 4.237 -2.450 1.00 0.00 C ATOM 65 C CYS A 4 -9.625 3.509 -3.658 1.00 0.00 C ATOM 66 O CYS A 4 -10.054 2.359 -3.528 1.00 0.00 O ATOM 67 CB CYS A 4 -7.831 3.399 -1.858 1.00 0.00 C ATOM 68 SG CYS A 4 -7.327 3.731 -0.140 1.00 0.00 S ATOM 0 HA CYS A 4 -8.592 5.191 -2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.111 2.348 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.958 3.538 -2.495 1.00 0.00 H new ATOM 73 N ALA A 5 -9.717 4.150 -4.830 1.00 0.00 N ATOM 74 CA ALA A 5 -10.309 3.582 -6.056 1.00 0.00 C ATOM 75 C ALA A 5 -9.384 2.554 -6.764 1.00 0.00 C ATOM 76 O ALA A 5 -8.996 2.721 -7.925 1.00 0.00 O ATOM 77 CB ALA A 5 -10.737 4.742 -6.968 1.00 0.00 C ATOM 0 H ALA A 5 -9.374 5.102 -4.959 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.188 2.996 -5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.178 4.343 -7.882 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.471 5.360 -6.451 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.866 5.347 -7.220 1.00 0.00 H new ATOM 83 N CYS A 6 -9.006 1.489 -6.051 1.00 0.00 N ATOM 84 CA CYS A 6 -8.097 0.427 -6.500 1.00 0.00 C ATOM 85 C CYS A 6 -8.699 -0.487 -7.602 1.00 0.00 C ATOM 86 O CYS A 6 -9.927 -0.567 -7.732 1.00 0.00 O ATOM 87 CB CYS A 6 -7.695 -0.385 -5.255 1.00 0.00 C ATOM 88 SG CYS A 6 -6.877 0.573 -3.947 1.00 0.00 S ATOM 0 H CYS A 6 -9.341 1.335 -5.100 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.228 0.885 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.588 -0.851 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.030 -1.191 -5.564 1.00 0.00 H new ATOM 93 N PRO A 7 -7.861 -1.205 -8.384 1.00 0.00 N ATOM 94 CA PRO A 7 -8.320 -2.115 -9.444 1.00 0.00 C ATOM 95 C PRO A 7 -8.987 -3.396 -8.905 1.00 0.00 C ATOM 96 O PRO A 7 -8.836 -3.755 -7.734 1.00 0.00 O ATOM 97 CB PRO A 7 -7.060 -2.438 -10.263 1.00 0.00 C ATOM 98 CG PRO A 7 -5.931 -2.309 -9.244 1.00 0.00 C ATOM 99 CD PRO A 7 -6.402 -1.145 -8.375 1.00 0.00 C ATOM 0 HA PRO A 7 -9.099 -1.644 -10.043 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.104 -3.440 -10.689 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.932 -1.744 -11.094 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.802 -3.223 -8.664 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.975 -2.097 -9.722 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.014 -1.233 -7.360 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.048 -0.193 -8.771 1.00 0.00 H new ATOM 107 N LYS A 8 -9.693 -4.122 -9.788 1.00 0.00 N ATOM 108 CA LYS A 8 -10.330 -5.429 -9.500 1.00 0.00 C ATOM 109 C LYS A 8 -9.343 -6.583 -9.258 1.00 0.00 C ATOM 110 O LYS A 8 -9.660 -7.546 -8.556 1.00 0.00 O ATOM 111 CB LYS A 8 -11.327 -5.791 -10.618 1.00 0.00 C ATOM 112 CG LYS A 8 -10.723 -5.954 -12.029 1.00 0.00 C ATOM 113 CD LYS A 8 -11.704 -6.604 -13.023 1.00 0.00 C ATOM 114 CE LYS A 8 -13.008 -5.826 -13.262 1.00 0.00 C ATOM 115 NZ LYS A 8 -12.787 -4.544 -13.985 1.00 0.00 N ATOM 0 H LYS A 8 -9.843 -3.813 -10.748 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.857 -5.301 -8.554 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.826 -6.722 -10.347 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.095 -5.018 -10.659 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.423 -4.976 -12.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.820 -6.562 -11.966 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.196 -6.732 -13.979 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.956 -7.601 -12.660 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.697 -6.447 -13.834 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.485 -5.620 -12.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.698 -4.060 -14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.151 -3.937 -13.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.357 -4.738 -14.912 1.00 0.00 H new ATOM 129 N ILE A 9 -8.157 -6.473 -9.859 1.00 0.00 N ATOM 130 CA ILE A 9 -6.994 -7.375 -9.753 1.00 0.00 C ATOM 131 C ILE A 9 -6.494 -7.473 -8.303 1.00 0.00 C ATOM 132 O ILE A 9 -6.814 -6.637 -7.456 1.00 0.00 O ATOM 133 CB ILE A 9 -5.883 -6.891 -10.727 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.396 -6.647 -12.169 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.665 -7.833 -10.794 1.00 0.00 C ATOM 136 CD1 ILE A 9 -7.028 -7.865 -12.859 1.00 0.00 C ATOM 0 H ILE A 9 -7.963 -5.690 -10.484 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.290 -8.384 -10.041 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.566 -5.941 -10.296 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.132 -5.843 -12.143 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.563 -6.297 -12.779 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.932 -7.431 -11.493 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.215 -7.917 -9.805 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.985 -8.819 -11.132 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.353 -7.587 -13.862 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.293 -8.667 -12.925 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.887 -8.206 -12.280 1.00 0.00 H new ATOM 148 N LEU A 10 -5.713 -8.510 -8.005 1.00 0.00 N ATOM 149 CA LEU A 10 -5.283 -8.910 -6.671 1.00 0.00 C ATOM 150 C LEU A 10 -3.828 -9.404 -6.717 1.00 0.00 C ATOM 151 O LEU A 10 -3.557 -10.530 -7.145 1.00 0.00 O ATOM 152 CB LEU A 10 -6.310 -9.949 -6.178 1.00 0.00 C ATOM 153 CG LEU A 10 -5.921 -10.751 -4.932 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.584 -9.869 -3.729 1.00 0.00 C ATOM 155 CD2 LEU A 10 -7.073 -11.679 -4.544 1.00 0.00 C ATOM 0 H LEU A 10 -5.344 -9.126 -8.730 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.266 -8.087 -5.957 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.248 -9.432 -5.973 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.503 -10.650 -6.990 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.024 -11.314 -5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.317 -10.498 -2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.745 -9.220 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.450 -9.259 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.797 -12.250 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.962 -11.086 -4.331 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.282 -12.363 -5.366 1.00 0.00 H new ATOM 167 N LYS A 11 -2.892 -8.550 -6.287 1.00 0.00 N ATOM 168 CA LYS A 11 -1.453 -8.836 -6.150 1.00 0.00 C ATOM 169 C LYS A 11 -1.054 -8.756 -4.664 1.00 0.00 C ATOM 170 O LYS A 11 -0.628 -7.688 -4.217 1.00 0.00 O ATOM 171 CB LYS A 11 -0.630 -7.890 -7.052 1.00 0.00 C ATOM 172 CG LYS A 11 -0.950 -8.088 -8.544 1.00 0.00 C ATOM 173 CD LYS A 11 -0.129 -7.148 -9.435 1.00 0.00 C ATOM 174 CE LYS A 11 -0.493 -7.379 -10.908 1.00 0.00 C ATOM 175 NZ LYS A 11 0.314 -6.523 -11.816 1.00 0.00 N ATOM 0 H LYS A 11 -3.124 -7.596 -6.012 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.235 -9.849 -6.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.833 -6.856 -6.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.433 -8.063 -6.884 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.748 -9.122 -8.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.012 -7.913 -8.714 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.323 -6.111 -9.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.936 -7.324 -9.282 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.336 -8.427 -11.161 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.552 -7.170 -11.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.040 -6.707 -12.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.145 -5.522 -11.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.323 -6.740 -11.691 1.00 0.00 H new ATOM 189 N PRO A 12 -1.222 -9.843 -3.879 1.00 0.00 N ATOM 190 CA PRO A 12 -0.947 -9.866 -2.440 1.00 0.00 C ATOM 191 C PRO A 12 0.566 -9.893 -2.149 1.00 0.00 C ATOM 192 O PRO A 12 1.177 -10.940 -1.919 1.00 0.00 O ATOM 193 CB PRO A 12 -1.697 -11.089 -1.906 1.00 0.00 C ATOM 194 CG PRO A 12 -1.672 -12.058 -3.087 1.00 0.00 C ATOM 195 CD PRO A 12 -1.776 -11.128 -4.295 1.00 0.00 C ATOM 0 HA PRO A 12 -1.291 -8.962 -1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.206 -11.511 -1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.716 -10.839 -1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.754 -12.646 -3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.502 -12.764 -3.048 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.224 -11.532 -5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.813 -11.019 -4.612 1.00 0.00 H new ATOM 203 N VAL A 13 1.181 -8.715 -2.207 1.00 0.00 N ATOM 204 CA VAL A 13 2.618 -8.456 -2.058 1.00 0.00 C ATOM 205 C VAL A 13 3.049 -8.292 -0.595 1.00 0.00 C ATOM 206 O VAL A 13 2.230 -8.035 0.288 1.00 0.00 O ATOM 207 CB VAL A 13 3.006 -7.189 -2.850 1.00 0.00 C ATOM 208 CG1 VAL A 13 2.995 -7.468 -4.357 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.119 -5.967 -2.553 1.00 0.00 C ATOM 0 H VAL A 13 0.657 -7.855 -2.370 1.00 0.00 H new ATOM 0 HA VAL A 13 3.137 -9.329 -2.452 1.00 0.00 H new ATOM 0 HB VAL A 13 4.013 -6.937 -2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.271 -6.562 -4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.709 -8.259 -4.586 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.997 -7.782 -4.662 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.457 -5.119 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.084 -6.199 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.187 -5.717 -1.494 1.00 0.00 H new ATOM 219 N CYS A 14 4.355 -8.378 -0.340 1.00 0.00 N ATOM 220 CA CYS A 14 4.998 -7.836 0.860 1.00 0.00 C ATOM 221 C CYS A 14 4.985 -6.287 0.885 1.00 0.00 C ATOM 222 O CYS A 14 4.611 -5.630 -0.090 1.00 0.00 O ATOM 223 CB CYS A 14 6.430 -8.388 0.926 1.00 0.00 C ATOM 224 SG CYS A 14 7.511 -7.896 -0.447 1.00 0.00 S ATOM 0 H CYS A 14 5.010 -8.836 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 14 4.436 -8.149 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.885 -8.062 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.382 -9.476 0.958 1.00 0.00 H new ATOM 0 HG CYS A 14 8.689 -8.419 -0.280 1.00 0.00 H new ATOM 229 N GLY A 15 5.435 -5.696 1.993 1.00 0.00 N ATOM 230 CA GLY A 15 5.630 -4.252 2.175 1.00 0.00 C ATOM 231 C GLY A 15 6.793 -3.961 3.129 1.00 0.00 C ATOM 232 O GLY A 15 7.146 -4.800 3.961 1.00 0.00 O ATOM 0 H GLY A 15 5.685 -6.231 2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.824 -3.785 1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.716 -3.806 2.567 1.00 0.00 H new ATOM 236 N SER A 16 7.391 -2.772 3.010 1.00 0.00 N ATOM 237 CA SER A 16 8.718 -2.444 3.568 1.00 0.00 C ATOM 238 C SER A 16 8.857 -2.647 5.089 1.00 0.00 C ATOM 239 O SER A 16 9.904 -3.090 5.565 1.00 0.00 O ATOM 240 CB SER A 16 9.074 -1.000 3.186 1.00 0.00 C ATOM 241 OG SER A 16 10.418 -0.684 3.514 1.00 0.00 O ATOM 0 H SER A 16 6.962 -1.991 2.514 1.00 0.00 H new ATOM 0 HA SER A 16 9.418 -3.156 3.131 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.918 -0.858 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.403 -0.312 3.700 1.00 0.00 H new ATOM 0 HG SER A 16 10.609 0.242 3.255 1.00 0.00 H new ATOM 247 N ASP A 17 7.798 -2.379 5.864 1.00 0.00 N ATOM 248 CA ASP A 17 7.779 -2.540 7.330 1.00 0.00 C ATOM 249 C ASP A 17 7.762 -4.014 7.813 1.00 0.00 C ATOM 250 O ASP A 17 7.930 -4.282 9.004 1.00 0.00 O ATOM 251 CB ASP A 17 6.576 -1.759 7.885 1.00 0.00 C ATOM 252 CG ASP A 17 6.625 -1.590 9.416 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.607 -0.999 9.930 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.660 -2.000 10.103 1.00 0.00 O ATOM 0 H ASP A 17 6.914 -2.038 5.487 1.00 0.00 H new ATOM 0 HA ASP A 17 8.716 -2.140 7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.541 -0.775 7.417 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.656 -2.276 7.611 1.00 0.00 H new ATOM 259 N GLY A 18 7.579 -4.975 6.899 1.00 0.00 N ATOM 260 CA GLY A 18 7.546 -6.422 7.159 1.00 0.00 C ATOM 261 C GLY A 18 6.145 -7.042 7.071 1.00 0.00 C ATOM 262 O GLY A 18 5.947 -8.175 7.515 1.00 0.00 O ATOM 0 H GLY A 18 7.444 -4.756 5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.199 -6.924 6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.954 -6.611 8.152 1.00 0.00 H new ATOM 266 N ARG A 19 5.164 -6.302 6.529 1.00 0.00 N ATOM 267 CA ARG A 19 3.727 -6.638 6.510 1.00 0.00 C ATOM 268 C ARG A 19 3.198 -6.721 5.078 1.00 0.00 C ATOM 269 O ARG A 19 3.510 -5.860 4.257 1.00 0.00 O ATOM 270 CB ARG A 19 2.928 -5.607 7.334 1.00 0.00 C ATOM 271 CG ARG A 19 3.570 -5.303 8.701 1.00 0.00 C ATOM 272 CD ARG A 19 2.565 -4.763 9.726 1.00 0.00 C ATOM 273 NE ARG A 19 2.073 -3.414 9.379 1.00 0.00 N ATOM 274 CZ ARG A 19 1.221 -2.682 10.075 1.00 0.00 C ATOM 275 NH1 ARG A 19 0.632 -3.132 11.148 1.00 0.00 N ATOM 276 NH2 ARG A 19 0.942 -1.465 9.705 1.00 0.00 N ATOM 0 H ARG A 19 5.358 -5.412 6.070 1.00 0.00 H new ATOM 0 HA ARG A 19 3.599 -7.620 6.965 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.843 -4.682 6.764 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.915 -5.980 7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.027 -6.212 9.092 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.371 -4.576 8.567 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.720 -5.448 9.797 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.034 -4.733 10.709 1.00 0.00 H new ATOM 0 HE ARG A 19 2.427 -3.006 8.514 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.823 -4.079 11.476 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.020 -2.537 11.659 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.382 -1.071 8.873 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.283 -0.906 10.247 1.00 0.00 H new ATOM 290 N THR A 20 2.425 -7.756 4.762 1.00 0.00 N ATOM 291 CA THR A 20 1.801 -7.962 3.446 1.00 0.00 C ATOM 292 C THR A 20 0.595 -7.039 3.213 1.00 0.00 C ATOM 293 O THR A 20 -0.106 -6.673 4.160 1.00 0.00 O ATOM 294 CB THR A 20 1.362 -9.430 3.297 1.00 0.00 C ATOM 295 OG1 THR A 20 0.657 -9.880 4.441 1.00 0.00 O ATOM 296 CG2 THR A 20 2.559 -10.368 3.120 1.00 0.00 C ATOM 0 H THR A 20 2.206 -8.498 5.427 1.00 0.00 H new ATOM 0 HA THR A 20 2.551 -7.715 2.695 1.00 0.00 H new ATOM 0 HB THR A 20 0.724 -9.456 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.391 -10.815 4.314 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.205 -11.394 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.114 -10.085 2.225 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.211 -10.294 3.990 1.00 0.00 H new ATOM 304 N TYR A 21 0.316 -6.698 1.948 1.00 0.00 N ATOM 305 CA TYR A 21 -0.790 -5.826 1.524 1.00 0.00 C ATOM 306 C TYR A 21 -1.483 -6.318 0.250 1.00 0.00 C ATOM 307 O TYR A 21 -0.874 -6.954 -0.610 1.00 0.00 O ATOM 308 CB TYR A 21 -0.276 -4.385 1.349 1.00 0.00 C ATOM 309 CG TYR A 21 0.133 -3.712 2.648 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.859 -3.294 3.558 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.496 -3.542 2.968 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.492 -2.715 4.788 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.866 -2.964 4.200 1.00 0.00 C ATOM 314 CZ TYR A 21 0.872 -2.553 5.114 1.00 0.00 C ATOM 315 OH TYR A 21 1.227 -2.011 6.312 1.00 0.00 O ATOM 0 H TYR A 21 0.874 -7.033 1.163 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.546 -5.852 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.578 -4.395 0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.054 -3.788 0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.903 -3.418 3.311 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.257 -3.855 2.269 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.255 -2.395 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.910 -2.836 4.444 1.00 0.00 H new ATOM 0 HH TYR A 21 2.204 -1.972 6.377 1.00 0.00 H new ATOM 325 N ALA A 22 -2.786 -6.031 0.153 1.00 0.00 N ATOM 326 CA ALA A 22 -3.678 -6.660 -0.823 1.00 0.00 C ATOM 327 C ALA A 22 -3.409 -6.233 -2.283 1.00 0.00 C ATOM 328 O ALA A 22 -3.556 -7.032 -3.208 1.00 0.00 O ATOM 329 CB ALA A 22 -5.128 -6.365 -0.408 1.00 0.00 C ATOM 0 H ALA A 22 -3.252 -5.351 0.754 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.487 -7.733 -0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.811 -6.825 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.312 -6.774 0.586 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.290 -5.287 -0.393 1.00 0.00 H new ATOM 335 N ASN A 23 -2.993 -4.978 -2.488 1.00 0.00 N ATOM 336 CA ASN A 23 -2.415 -4.459 -3.729 1.00 0.00 C ATOM 337 C ASN A 23 -1.341 -3.391 -3.433 1.00 0.00 C ATOM 338 O ASN A 23 -1.227 -2.892 -2.313 1.00 0.00 O ATOM 339 CB ASN A 23 -3.550 -3.893 -4.611 1.00 0.00 C ATOM 340 CG ASN A 23 -4.126 -4.925 -5.567 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.427 -5.533 -6.365 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.423 -5.120 -5.545 1.00 0.00 N ATOM 0 H ASN A 23 -3.054 -4.266 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.918 -5.266 -4.266 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.346 -3.514 -3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.171 -3.046 -5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.851 -5.780 -6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.004 -4.612 -4.878 1.00 0.00 H new ATOM 349 N SER A 24 -0.601 -2.969 -4.460 1.00 0.00 N ATOM 350 CA SER A 24 0.243 -1.762 -4.417 1.00 0.00 C ATOM 351 C SER A 24 -0.566 -0.491 -4.120 1.00 0.00 C ATOM 352 O SER A 24 -0.109 0.380 -3.380 1.00 0.00 O ATOM 353 CB SER A 24 0.983 -1.612 -5.752 1.00 0.00 C ATOM 354 OG SER A 24 0.054 -1.638 -6.827 1.00 0.00 O ATOM 0 H SER A 24 -0.567 -3.456 -5.355 1.00 0.00 H new ATOM 0 HA SER A 24 0.956 -1.885 -3.601 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.541 -0.676 -5.765 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.709 -2.417 -5.868 1.00 0.00 H new ATOM 0 HG SER A 24 0.533 -1.540 -7.676 1.00 0.00 H new ATOM 360 N CYS A 25 -1.799 -0.422 -4.635 1.00 0.00 N ATOM 361 CA CYS A 25 -2.780 0.632 -4.379 1.00 0.00 C ATOM 362 C CYS A 25 -3.014 0.860 -2.881 1.00 0.00 C ATOM 363 O CYS A 25 -2.725 1.942 -2.371 1.00 0.00 O ATOM 364 CB CYS A 25 -4.091 0.270 -5.081 1.00 0.00 C ATOM 365 SG CYS A 25 -5.375 1.539 -4.926 1.00 0.00 S ATOM 0 H CYS A 25 -2.154 -1.135 -5.272 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.388 1.568 -4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.891 0.096 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.467 -0.667 -4.669 1.00 0.00 H new ATOM 370 N ILE A 26 -3.534 -0.152 -2.172 1.00 0.00 N ATOM 371 CA ILE A 26 -3.828 -0.030 -0.732 1.00 0.00 C ATOM 372 C ILE A 26 -2.583 0.331 0.097 1.00 0.00 C ATOM 373 O ILE A 26 -2.683 1.159 1.001 1.00 0.00 O ATOM 374 CB ILE A 26 -4.589 -1.261 -0.173 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.272 -0.982 1.187 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.698 -2.494 0.016 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.286 0.171 1.189 1.00 0.00 C ATOM 0 H ILE A 26 -3.760 -1.064 -2.569 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.510 0.814 -0.630 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.339 -1.463 -0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.779 -1.890 1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.500 -0.766 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.295 -3.317 0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.269 -2.783 -0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.896 -2.260 0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.707 0.284 2.188 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.786 1.095 0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.086 -0.047 0.481 1.00 0.00 H new ATOM 389 N ALA A 27 -1.403 -0.203 -0.248 1.00 0.00 N ATOM 390 CA ALA A 27 -0.134 0.167 0.386 1.00 0.00 C ATOM 391 C ALA A 27 0.175 1.670 0.218 1.00 0.00 C ATOM 392 O ALA A 27 0.355 2.380 1.211 1.00 0.00 O ATOM 393 CB ALA A 27 0.982 -0.728 -0.167 1.00 0.00 C ATOM 0 H ALA A 27 -1.304 -0.907 -0.979 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.208 0.003 1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.929 -0.459 0.300 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.753 -1.771 0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.057 -0.591 -1.246 1.00 0.00 H new ATOM 399 N ARG A 28 0.183 2.178 -1.024 1.00 0.00 N ATOM 400 CA ARG A 28 0.417 3.601 -1.350 1.00 0.00 C ATOM 401 C ARG A 28 -0.635 4.539 -0.749 1.00 0.00 C ATOM 402 O ARG A 28 -0.280 5.604 -0.245 1.00 0.00 O ATOM 403 CB ARG A 28 0.500 3.778 -2.878 1.00 0.00 C ATOM 404 CG ARG A 28 1.819 3.260 -3.485 1.00 0.00 C ATOM 405 CD ARG A 28 3.035 4.151 -3.180 1.00 0.00 C ATOM 406 NE ARG A 28 2.900 5.495 -3.783 1.00 0.00 N ATOM 407 CZ ARG A 28 3.593 6.583 -3.493 1.00 0.00 C ATOM 408 NH1 ARG A 28 4.552 6.579 -2.611 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.331 7.710 -4.091 1.00 0.00 N ATOM 0 H ARG A 28 0.024 1.602 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 28 1.366 3.884 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.335 3.254 -3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.388 4.835 -3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.012 2.256 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.703 3.177 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.152 4.248 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.939 3.673 -3.557 1.00 0.00 H new ATOM 0 HE ARG A 28 2.189 5.594 -4.507 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.789 5.717 -2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.066 7.437 -2.412 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.587 7.757 -4.788 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.869 8.546 -3.863 1.00 0.00 H new ATOM 423 N CYS A 29 -1.906 4.139 -0.760 1.00 0.00 N ATOM 424 CA CYS A 29 -3.018 4.865 -0.138 1.00 0.00 C ATOM 425 C CYS A 29 -2.834 4.988 1.390 1.00 0.00 C ATOM 426 O CYS A 29 -3.034 6.063 1.959 1.00 0.00 O ATOM 427 CB CYS A 29 -4.334 4.149 -0.482 1.00 0.00 C ATOM 428 SG CYS A 29 -5.841 5.126 -0.213 1.00 0.00 S ATOM 0 H CYS A 29 -2.201 3.275 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.043 5.881 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.300 3.844 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.400 3.238 0.114 1.00 0.00 H new ATOM 433 N ASN A 30 -2.426 3.897 2.052 1.00 0.00 N ATOM 434 CA ASN A 30 -2.165 3.841 3.492 1.00 0.00 C ATOM 435 C ASN A 30 -0.922 4.655 3.917 1.00 0.00 C ATOM 436 O ASN A 30 -0.990 5.407 4.893 1.00 0.00 O ATOM 437 CB ASN A 30 -2.042 2.363 3.902 1.00 0.00 C ATOM 438 CG ASN A 30 -1.799 2.195 5.392 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.675 2.059 5.853 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.840 2.204 6.195 1.00 0.00 N ATOM 0 H ASN A 30 -2.265 3.005 1.585 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.000 4.309 4.014 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.953 1.834 3.623 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.224 1.902 3.349 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.709 2.098 7.201 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.779 2.317 5.812 1.00 0.00 H new ATOM 447 N GLY A 31 0.202 4.510 3.200 1.00 0.00 N ATOM 448 CA GLY A 31 1.471 5.203 3.478 1.00 0.00 C ATOM 449 C GLY A 31 2.742 4.340 3.395 1.00 0.00 C ATOM 450 O GLY A 31 3.732 4.654 4.060 1.00 0.00 O ATOM 0 H GLY A 31 0.256 3.892 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.571 6.031 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.414 5.636 4.477 1.00 0.00 H new ATOM 454 N VAL A 32 2.738 3.259 2.606 1.00 0.00 N ATOM 455 CA VAL A 32 3.840 2.310 2.397 1.00 0.00 C ATOM 456 C VAL A 32 4.140 2.231 0.893 1.00 0.00 C ATOM 457 O VAL A 32 3.295 2.522 0.047 1.00 0.00 O ATOM 458 CB VAL A 32 3.484 0.925 2.996 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.639 -0.087 2.921 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.089 1.028 4.478 1.00 0.00 C ATOM 0 H VAL A 32 1.913 3.007 2.062 1.00 0.00 H new ATOM 0 HA VAL A 32 4.737 2.652 2.913 1.00 0.00 H new ATOM 0 HB VAL A 32 2.650 0.577 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.322 -1.034 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.919 -0.243 1.879 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.496 0.298 3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.847 0.036 4.860 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.920 1.444 5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.219 1.678 4.578 1.00 0.00 H new ATOM 470 N SER A 33 5.363 1.837 0.559 1.00 0.00 N ATOM 471 CA SER A 33 5.880 1.667 -0.810 1.00 0.00 C ATOM 472 C SER A 33 6.651 0.346 -0.981 1.00 0.00 C ATOM 473 O SER A 33 6.786 -0.438 -0.036 1.00 0.00 O ATOM 474 CB SER A 33 6.725 2.890 -1.191 1.00 0.00 C ATOM 475 OG SER A 33 6.889 2.954 -2.600 1.00 0.00 O ATOM 0 H SER A 33 6.064 1.614 1.266 1.00 0.00 H new ATOM 0 HA SER A 33 5.036 1.602 -1.497 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.244 3.800 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.700 2.833 -0.706 1.00 0.00 H new ATOM 0 HG SER A 33 7.428 3.739 -2.831 1.00 0.00 H new ATOM 481 N ILE A 34 7.125 0.070 -2.199 1.00 0.00 N ATOM 482 CA ILE A 34 7.710 -1.197 -2.637 1.00 0.00 C ATOM 483 C ILE A 34 8.889 -0.902 -3.571 1.00 0.00 C ATOM 484 O ILE A 34 8.724 -0.481 -4.717 1.00 0.00 O ATOM 485 CB ILE A 34 6.689 -2.146 -3.329 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.200 -1.733 -3.221 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.912 -3.568 -2.782 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.262 -2.580 -4.091 1.00 0.00 C ATOM 0 H ILE A 34 7.109 0.764 -2.946 1.00 0.00 H new ATOM 0 HA ILE A 34 8.048 -1.727 -1.747 1.00 0.00 H new ATOM 0 HB ILE A 34 6.886 -2.088 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.885 -1.810 -2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.101 -0.686 -3.507 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.207 -4.253 -3.252 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.931 -3.887 -3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.756 -3.571 -1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.236 -2.234 -3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.551 -2.484 -5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.332 -3.625 -3.790 1.00 0.00 H new