USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -38:sc= 0.116 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000745 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 19.161 18.042 29.293 1.00 20.00 N ATOM 33 CA CYS A 3 20.289 18.663 28.597 1.00 20.00 C ATOM 34 C CYS A 3 20.831 19.881 29.364 1.00 20.00 C ATOM 35 O CYS A 3 22.044 20.040 29.491 1.00 20.00 O ATOM 36 CB CYS A 3 19.863 19.053 27.170 1.00 20.00 C ATOM 37 SG CYS A 3 21.211 19.047 25.958 1.00 20.00 S ATOM 0 HA CYS A 3 21.101 17.938 28.542 1.00 20.00 H new ATOM 0 HB2 CYS A 3 19.086 18.365 26.835 1.00 20.00 H new ATOM 0 HB3 CYS A 3 19.418 20.048 27.196 1.00 20.00 H new ATOM 42 N VAL A 4 19.933 20.715 29.909 1.00 20.00 N ATOM 43 CA VAL A 4 20.275 21.888 30.716 1.00 20.00 C ATOM 44 C VAL A 4 20.846 21.466 32.077 1.00 20.00 C ATOM 45 O VAL A 4 21.784 22.101 32.556 1.00 20.00 O ATOM 46 CB VAL A 4 19.035 22.790 30.891 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.349 24.049 31.715 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.465 23.235 29.533 1.00 20.00 C ATOM 0 H VAL A 4 18.927 20.587 29.796 1.00 20.00 H new ATOM 0 HA VAL A 4 21.045 22.457 30.196 1.00 20.00 H new ATOM 0 HB VAL A 4 18.300 22.185 31.422 1.00 20.00 H new ATOM 0 HG11 VAL A 4 18.448 24.654 31.813 1.00 20.00 H new ATOM 0 HG12 VAL A 4 19.700 23.758 32.705 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.123 24.629 31.212 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.593 23.869 29.694 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.224 23.794 28.986 1.00 20.00 H new ATOM 0 HG23 VAL A 4 18.174 22.358 28.955 1.00 20.00 H new ATOM 58 N SER A 5 20.310 20.394 32.685 1.00 20.00 N ATOM 59 CA SER A 5 20.782 19.849 33.960 1.00 20.00 C ATOM 60 C SER A 5 22.208 19.283 33.858 1.00 20.00 C ATOM 61 O SER A 5 22.986 19.434 34.801 1.00 20.00 O ATOM 62 CB SER A 5 19.787 18.792 34.455 1.00 20.00 C ATOM 63 OG SER A 5 20.205 18.230 35.682 1.00 20.00 O ATOM 0 H SER A 5 19.523 19.876 32.294 1.00 20.00 H new ATOM 0 HA SER A 5 20.834 20.660 34.687 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.803 19.244 34.576 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.687 18.005 33.707 1.00 20.00 H new ATOM 0 HG SER A 5 19.552 17.561 35.975 1.00 20.00 H new ATOM 69 N LYS A 6 22.570 18.693 32.709 1.00 20.00 N ATOM 70 CA LYS A 6 23.936 18.284 32.374 1.00 20.00 C ATOM 71 C LYS A 6 24.880 19.482 32.168 1.00 20.00 C ATOM 72 O LYS A 6 26.095 19.297 32.229 1.00 20.00 O ATOM 73 CB LYS A 6 23.909 17.424 31.099 1.00 20.00 C ATOM 74 CG LYS A 6 23.390 15.992 31.308 1.00 20.00 C ATOM 75 CD LYS A 6 24.399 15.047 31.979 1.00 20.00 C ATOM 76 CE LYS A 6 25.586 14.757 31.053 1.00 20.00 C ATOM 77 NZ LYS A 6 26.537 13.815 31.664 1.00 20.00 N ATOM 0 H LYS A 6 21.900 18.483 31.969 1.00 20.00 H new ATOM 0 HA LYS A 6 24.323 17.711 33.217 1.00 20.00 H new ATOM 0 HB2 LYS A 6 23.284 17.919 30.355 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.917 17.375 30.687 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.486 16.030 31.916 1.00 20.00 H new ATOM 0 HG3 LYS A 6 23.107 15.576 30.341 1.00 20.00 H new ATOM 0 HD2 LYS A 6 24.758 15.493 32.906 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.905 14.113 32.245 1.00 20.00 H new ATOM 0 HE2 LYS A 6 25.221 14.346 30.112 1.00 20.00 H new ATOM 0 HE3 LYS A 6 26.099 15.689 30.816 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 27.326 13.644 31.008 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 26.904 14.218 32.550 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 26.054 12.917 31.867 1.00 20.00 H new ATOM 91 N GLY A 7 24.341 20.691 31.950 1.00 20.00 N ATOM 92 CA GLY A 7 25.080 21.945 31.830 1.00 20.00 C ATOM 93 C GLY A 7 25.172 22.487 30.399 1.00 20.00 C ATOM 94 O GLY A 7 25.702 23.582 30.215 1.00 20.00 O ATOM 0 H GLY A 7 23.334 20.821 31.849 1.00 20.00 H new ATOM 0 HA2 GLY A 7 24.604 22.696 32.461 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.089 21.797 32.216 1.00 20.00 H new ATOM 98 N PHE A 8 24.671 21.752 29.393 1.00 20.00 N ATOM 99 CA PHE A 8 24.693 22.164 27.989 1.00 20.00 C ATOM 100 C PHE A 8 23.758 23.358 27.723 1.00 20.00 C ATOM 101 O PHE A 8 22.937 23.730 28.565 1.00 20.00 O ATOM 102 CB PHE A 8 24.322 20.973 27.095 1.00 20.00 C ATOM 103 CG PHE A 8 25.215 19.752 27.231 1.00 20.00 C ATOM 104 CD1 PHE A 8 24.725 18.572 27.822 1.00 20.00 C ATOM 105 CD2 PHE A 8 26.529 19.778 26.724 1.00 20.00 C ATOM 106 CE1 PHE A 8 25.540 17.429 27.907 1.00 20.00 C ATOM 107 CE2 PHE A 8 27.328 18.622 26.772 1.00 20.00 C ATOM 108 CZ PHE A 8 26.837 17.449 27.371 1.00 20.00 C ATOM 0 H PHE A 8 24.234 20.842 29.539 1.00 20.00 H new ATOM 0 HA PHE A 8 25.704 22.494 27.750 1.00 20.00 H new ATOM 0 HB2 PHE A 8 23.297 20.679 27.318 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.340 21.301 26.056 1.00 20.00 H new ATOM 0 HD1 PHE A 8 23.718 18.544 28.212 1.00 20.00 H new ATOM 0 HD2 PHE A 8 26.924 20.688 26.297 1.00 20.00 H new ATOM 0 HE1 PHE A 8 25.168 16.535 28.385 1.00 20.00 H new ATOM 0 HE2 PHE A 8 28.321 18.635 26.348 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.456 16.565 27.419 1.00 20.00 H new ATOM 118 N GLY A 9 23.894 23.950 26.529 1.00 20.00 N ATOM 119 CA GLY A 9 23.161 25.130 26.082 1.00 20.00 C ATOM 120 C GLY A 9 21.765 24.806 25.554 1.00 20.00 C ATOM 121 O GLY A 9 21.195 23.759 25.854 1.00 20.00 O ATOM 0 H GLY A 9 24.544 23.602 25.824 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.075 25.832 26.911 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.732 25.630 25.299 1.00 20.00 H new ATOM 125 N CYS A 10 21.206 25.744 24.780 1.00 20.00 N ATOM 126 CA CYS A 10 19.926 25.585 24.102 1.00 20.00 C ATOM 127 C CYS A 10 19.906 26.494 22.862 1.00 20.00 C ATOM 128 O CYS A 10 19.250 27.539 22.840 1.00 20.00 O ATOM 129 CB CYS A 10 18.787 25.861 25.097 1.00 20.00 C ATOM 130 SG CYS A 10 17.180 25.155 24.656 1.00 20.00 S ATOM 0 H CYS A 10 21.643 26.649 24.608 1.00 20.00 H new ATOM 0 HA CYS A 10 19.782 24.565 23.747 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.079 25.474 26.073 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.674 26.940 25.203 1.00 20.00 H new ATOM 135 N LEU A 11 20.675 26.096 21.837 1.00 20.00 N ATOM 136 CA LEU A 11 20.796 26.787 20.552 1.00 20.00 C ATOM 137 C LEU A 11 19.464 26.759 19.778 1.00 20.00 C ATOM 138 O LEU A 11 18.612 25.914 20.053 1.00 20.00 O ATOM 139 CB LEU A 11 21.898 26.108 19.711 1.00 20.00 C ATOM 140 CG LEU A 11 23.311 26.688 19.919 1.00 20.00 C ATOM 141 CD1 LEU A 11 23.871 26.455 21.329 1.00 20.00 C ATOM 142 CD2 LEU A 11 24.278 26.131 18.869 1.00 20.00 C ATOM 0 H LEU A 11 21.248 25.254 21.886 1.00 20.00 H new ATOM 0 HA LEU A 11 21.057 27.828 20.742 1.00 20.00 H new ATOM 0 HB2 LEU A 11 21.917 25.045 19.951 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.636 26.192 18.656 1.00 20.00 H new ATOM 0 HG LEU A 11 23.215 27.767 19.800 1.00 20.00 H new ATOM 0 HD11 LEU A 11 24.868 26.890 21.401 1.00 20.00 H new ATOM 0 HD12 LEU A 11 23.216 26.925 22.063 1.00 20.00 H new ATOM 0 HD13 LEU A 11 23.927 25.384 21.526 1.00 20.00 H new ATOM 0 HD21 LEU A 11 25.271 26.551 19.030 1.00 20.00 H new ATOM 0 HD22 LEU A 11 24.324 25.045 18.956 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.928 26.400 17.873 1.00 20.00 H new ATOM 154 N PRO A 12 19.288 27.634 18.769 1.00 20.00 N ATOM 155 CA PRO A 12 18.158 27.566 17.854 1.00 20.00 C ATOM 156 C PRO A 12 18.325 26.400 16.868 1.00 20.00 C ATOM 157 O PRO A 12 19.441 25.951 16.587 1.00 20.00 O ATOM 158 CB PRO A 12 18.144 28.921 17.141 1.00 20.00 C ATOM 159 CG PRO A 12 19.617 29.317 17.108 1.00 20.00 C ATOM 160 CD PRO A 12 20.172 28.734 18.409 1.00 20.00 C ATOM 0 HA PRO A 12 17.216 27.380 18.369 1.00 20.00 H new ATOM 0 HB2 PRO A 12 17.726 28.843 16.137 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.543 29.653 17.680 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.124 28.905 16.235 1.00 20.00 H new ATOM 0 HG3 PRO A 12 19.741 30.399 17.068 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.195 28.383 18.273 1.00 20.00 H new ATOM 0 HD3 PRO A 12 20.195 29.488 19.195 1.00 20.00 H new ATOM 168 N GLN A 13 17.198 25.946 16.305 1.00 20.00 N ATOM 169 CA GLN A 13 17.142 24.903 15.277 1.00 20.00 C ATOM 170 C GLN A 13 17.846 25.306 13.968 1.00 20.00 C ATOM 171 O GLN A 13 18.222 24.431 13.189 1.00 20.00 O ATOM 172 CB GLN A 13 15.682 24.486 15.046 1.00 20.00 C ATOM 173 CG GLN A 13 14.844 25.603 14.413 1.00 20.00 C ATOM 174 CD GLN A 13 13.369 25.226 14.275 1.00 20.00 C ATOM 175 OE1 GLN A 13 13.030 24.194 13.703 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.475 26.077 14.778 1.00 20.00 N ATOM 0 H GLN A 13 16.277 26.304 16.559 1.00 20.00 H new ATOM 0 HA GLN A 13 17.701 24.042 15.644 1.00 20.00 H new ATOM 0 HB2 GLN A 13 15.656 23.608 14.401 1.00 20.00 H new ATOM 0 HB3 GLN A 13 15.236 24.196 15.997 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.929 26.504 15.020 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.248 25.842 13.429 1.00 20.00 H new ATOM 0 HE21 GLN A 13 12.788 26.927 15.248 1.00 20.00 H new ATOM 0 HE22 GLN A 13 11.478 25.879 14.693 1.00 20.00 H new ATOM 185 N SER A 14 18.045 26.615 13.745 1.00 20.00 N ATOM 186 CA SER A 14 18.696 27.187 12.569 1.00 20.00 C ATOM 187 C SER A 14 20.225 27.301 12.702 1.00 20.00 C ATOM 188 O SER A 14 20.858 27.762 11.752 1.00 20.00 O ATOM 189 CB SER A 14 18.096 28.570 12.289 1.00 20.00 C ATOM 190 OG SER A 14 16.715 28.488 11.998 1.00 20.00 O ATOM 0 H SER A 14 17.742 27.327 14.409 1.00 20.00 H new ATOM 0 HA SER A 14 18.513 26.503 11.740 1.00 20.00 H new ATOM 0 HB2 SER A 14 18.249 29.216 13.154 1.00 20.00 H new ATOM 0 HB3 SER A 14 18.618 29.031 11.451 1.00 20.00 H new ATOM 0 HG SER A 14 16.363 29.386 11.826 1.00 20.00 H new ATOM 196 N ASP A 15 20.826 26.897 13.837 1.00 20.00 N ATOM 197 CA ASP A 15 22.277 26.960 14.052 1.00 20.00 C ATOM 198 C ASP A 15 22.875 25.641 14.548 1.00 20.00 C ATOM 199 O ASP A 15 23.988 25.314 14.141 1.00 20.00 O ATOM 200 CB ASP A 15 22.629 28.102 15.017 1.00 20.00 C ATOM 201 CG ASP A 15 24.129 28.409 15.001 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.619 28.826 13.927 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.773 28.227 16.059 1.00 20.00 O ATOM 0 H ASP A 15 20.313 26.516 14.632 1.00 20.00 H new ATOM 0 HA ASP A 15 22.723 27.155 13.077 1.00 20.00 H new ATOM 0 HB2 ASP A 15 22.071 28.997 14.742 1.00 20.00 H new ATOM 0 HB3 ASP A 15 22.323 27.833 16.028 1.00 20.00 H new ATOM 208 N CYS A 16 22.160 24.887 15.396 1.00 20.00 N ATOM 209 CA CYS A 16 22.574 23.570 15.868 1.00 20.00 C ATOM 210 C CYS A 16 22.238 22.519 14.794 1.00 20.00 C ATOM 211 O CYS A 16 21.053 22.298 14.538 1.00 20.00 O ATOM 212 CB CYS A 16 21.862 23.249 17.188 1.00 20.00 C ATOM 213 SG CYS A 16 22.415 21.720 17.990 1.00 20.00 S ATOM 0 H CYS A 16 21.262 25.187 15.776 1.00 20.00 H new ATOM 0 HA CYS A 16 23.649 23.558 16.046 1.00 20.00 H new ATOM 0 HB2 CYS A 16 22.011 24.080 17.878 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.791 23.179 17.000 1.00 20.00 H new ATOM 218 N PRO A 17 23.233 21.874 14.150 1.00 20.00 N ATOM 219 CA PRO A 17 22.992 20.843 13.144 1.00 20.00 C ATOM 220 C PRO A 17 22.588 19.502 13.779 1.00 20.00 C ATOM 221 O PRO A 17 22.724 19.294 14.987 1.00 20.00 O ATOM 222 CB PRO A 17 24.311 20.727 12.373 1.00 20.00 C ATOM 223 CG PRO A 17 25.355 21.046 13.436 1.00 20.00 C ATOM 224 CD PRO A 17 24.663 22.116 14.280 1.00 20.00 C ATOM 0 HA PRO A 17 22.160 21.107 12.491 1.00 20.00 H new ATOM 0 HB2 PRO A 17 24.450 19.729 11.957 1.00 20.00 H new ATOM 0 HB3 PRO A 17 24.355 21.428 11.540 1.00 20.00 H new ATOM 0 HG2 PRO A 17 25.611 20.167 14.028 1.00 20.00 H new ATOM 0 HG3 PRO A 17 26.281 21.415 12.995 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.975 22.052 15.322 1.00 20.00 H new ATOM 0 HD3 PRO A 17 24.922 23.115 13.930 1.00 20.00 H new ATOM 232 N GLN A 18 22.116 18.580 12.929 1.00 20.00 N ATOM 233 CA GLN A 18 21.694 17.231 13.306 1.00 20.00 C ATOM 234 C GLN A 18 22.868 16.295 13.663 1.00 20.00 C ATOM 235 O GLN A 18 22.627 15.177 14.117 1.00 20.00 O ATOM 236 CB GLN A 18 20.821 16.631 12.190 1.00 20.00 C ATOM 237 CG GLN A 18 19.546 17.459 11.953 1.00 20.00 C ATOM 238 CD GLN A 18 18.590 16.781 10.974 1.00 20.00 C ATOM 239 OE1 GLN A 18 18.930 16.559 9.815 1.00 20.00 O ATOM 240 NE2 GLN A 18 17.378 16.460 11.422 1.00 20.00 N ATOM 0 H GLN A 18 22.016 18.761 11.930 1.00 20.00 H new ATOM 0 HA GLN A 18 21.108 17.321 14.221 1.00 20.00 H new ATOM 0 HB2 GLN A 18 21.397 16.579 11.266 1.00 20.00 H new ATOM 0 HB3 GLN A 18 20.547 15.609 12.453 1.00 20.00 H new ATOM 0 HG2 GLN A 18 19.037 17.618 12.903 1.00 20.00 H new ATOM 0 HG3 GLN A 18 19.819 18.442 11.569 1.00 20.00 H new ATOM 0 HE21 GLN A 18 17.124 16.656 12.390 1.00 20.00 H new ATOM 0 HE22 GLN A 18 16.704 16.018 10.797 1.00 20.00 H new ATOM 249 N GLU A 19 24.122 16.750 13.505 1.00 20.00 N ATOM 250 CA GLU A 19 25.324 16.050 13.959 1.00 20.00 C ATOM 251 C GLU A 19 25.741 16.471 15.378 1.00 20.00 C ATOM 252 O GLU A 19 26.251 15.635 16.123 1.00 20.00 O ATOM 253 CB GLU A 19 26.482 16.325 12.983 1.00 20.00 C ATOM 254 CG GLU A 19 26.274 15.707 11.590 1.00 20.00 C ATOM 255 CD GLU A 19 26.125 14.183 11.626 1.00 20.00 C ATOM 256 OE1 GLU A 19 27.023 13.523 12.192 1.00 20.00 O ATOM 257 OE2 GLU A 19 25.114 13.688 11.081 1.00 20.00 O ATOM 0 H GLU A 19 24.328 17.637 13.046 1.00 20.00 H new ATOM 0 HA GLU A 19 25.093 14.985 13.984 1.00 20.00 H new ATOM 0 HB2 GLU A 19 26.609 17.402 12.878 1.00 20.00 H new ATOM 0 HB3 GLU A 19 27.406 15.935 13.410 1.00 20.00 H new ATOM 0 HG2 GLU A 19 25.385 16.143 11.135 1.00 20.00 H new ATOM 0 HG3 GLU A 19 27.119 15.969 10.953 1.00 20.00 H new ATOM 264 N ALA A 20 25.537 17.747 15.746 1.00 20.00 N ATOM 265 CA ALA A 20 25.959 18.322 17.025 1.00 20.00 C ATOM 266 C ALA A 20 24.952 18.099 18.161 1.00 20.00 C ATOM 267 O ALA A 20 25.335 18.212 19.327 1.00 20.00 O ATOM 268 CB ALA A 20 26.186 19.820 16.834 1.00 20.00 C ATOM 0 H ALA A 20 25.062 18.420 15.144 1.00 20.00 H new ATOM 0 HA ALA A 20 26.875 17.812 17.322 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.501 20.264 17.778 1.00 20.00 H new ATOM 0 HB2 ALA A 20 26.960 19.978 16.083 1.00 20.00 H new ATOM 0 HB3 ALA A 20 25.259 20.289 16.504 1.00 20.00 H new ATOM 274 N ARG A 21 23.690 17.769 17.843 1.00 20.00 N ATOM 275 CA ARG A 21 22.668 17.462 18.835 1.00 20.00 C ATOM 276 C ARG A 21 23.029 16.236 19.677 1.00 20.00 C ATOM 277 O ARG A 21 23.682 15.303 19.207 1.00 20.00 O ATOM 278 CB ARG A 21 21.298 17.291 18.164 1.00 20.00 C ATOM 279 CG ARG A 21 21.246 16.243 17.040 1.00 20.00 C ATOM 280 CD ARG A 21 19.823 15.985 16.522 1.00 20.00 C ATOM 281 NE ARG A 21 19.163 17.212 16.049 1.00 20.00 N ATOM 282 CZ ARG A 21 17.937 17.304 15.517 1.00 20.00 C ATOM 283 NH1 ARG A 21 17.164 16.233 15.329 1.00 20.00 N ATOM 284 NH2 ARG A 21 17.471 18.500 15.160 1.00 20.00 N ATOM 0 H ARG A 21 23.356 17.710 16.881 1.00 20.00 H new ATOM 0 HA ARG A 21 22.614 18.308 19.520 1.00 20.00 H new ATOM 0 HB2 ARG A 21 20.569 17.018 18.927 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.988 18.253 17.756 1.00 20.00 H new ATOM 0 HG2 ARG A 21 21.873 16.575 16.212 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.669 15.307 17.404 1.00 20.00 H new ATOM 0 HD2 ARG A 21 19.862 15.261 15.708 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.226 15.539 17.317 1.00 20.00 H new ATOM 0 HE ARG A 21 19.692 18.080 16.135 1.00 20.00 H new ATOM 0 HH11 ARG A 21 17.502 15.308 15.593 1.00 20.00 H new ATOM 0 HH12 ARG A 21 16.235 16.340 14.921 1.00 20.00 H new ATOM 0 HH21 ARG A 21 18.046 19.332 15.293 1.00 20.00 H new ATOM 0 HH22 ARG A 21 16.539 18.584 14.754 1.00 20.00 H new ATOM 298 N LEU A 22 22.554 16.251 20.925 1.00 20.00 N ATOM 299 CA LEU A 22 22.717 15.179 21.899 1.00 20.00 C ATOM 300 C LEU A 22 21.486 14.259 21.896 1.00 20.00 C ATOM 301 O LEU A 22 20.472 14.545 21.256 1.00 20.00 O ATOM 302 CB LEU A 22 22.955 15.815 23.282 1.00 20.00 C ATOM 303 CG LEU A 22 24.309 16.552 23.395 1.00 20.00 C ATOM 304 CD1 LEU A 22 24.295 17.431 24.646 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.486 15.570 23.482 1.00 20.00 C ATOM 0 H LEU A 22 22.026 17.042 21.295 1.00 20.00 H new ATOM 0 HA LEU A 22 23.575 14.557 21.642 1.00 20.00 H new ATOM 0 HB2 LEU A 22 22.149 16.517 23.494 1.00 20.00 H new ATOM 0 HB3 LEU A 22 22.909 15.037 24.044 1.00 20.00 H new ATOM 0 HG LEU A 22 24.442 17.158 22.498 1.00 20.00 H new ATOM 0 HD11 LEU A 22 25.247 17.955 24.733 1.00 20.00 H new ATOM 0 HD12 LEU A 22 23.486 18.158 24.571 1.00 20.00 H new ATOM 0 HD13 LEU A 22 24.142 16.808 25.527 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.420 16.127 23.560 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.367 14.936 24.361 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.508 14.949 22.587 1.00 20.00 H new ATOM 317 N SER A 23 21.586 13.144 22.630 1.00 20.00 N ATOM 318 CA SER A 23 20.530 12.139 22.767 1.00 20.00 C ATOM 319 C SER A 23 19.363 12.597 23.668 1.00 20.00 C ATOM 320 O SER A 23 18.353 11.901 23.765 1.00 20.00 O ATOM 321 CB SER A 23 21.173 10.856 23.313 1.00 20.00 C ATOM 322 OG SER A 23 20.317 9.746 23.148 1.00 20.00 O ATOM 0 H SER A 23 22.427 12.912 23.158 1.00 20.00 H new ATOM 0 HA SER A 23 20.085 11.968 21.787 1.00 20.00 H new ATOM 0 HB2 SER A 23 22.116 10.671 22.798 1.00 20.00 H new ATOM 0 HB3 SER A 23 21.407 10.984 24.370 1.00 20.00 H new ATOM 0 HG SER A 23 19.391 10.019 23.316 1.00 20.00 H new ATOM 328 N TYR A 24 19.494 13.755 24.331 1.00 20.00 N ATOM 329 CA TYR A 24 18.580 14.261 25.353 1.00 20.00 C ATOM 330 C TYR A 24 17.389 15.039 24.765 1.00 20.00 C ATOM 331 O TYR A 24 17.258 15.173 23.546 1.00 20.00 O ATOM 332 CB TYR A 24 19.397 15.119 26.335 1.00 20.00 C ATOM 333 CG TYR A 24 20.627 14.422 26.896 1.00 20.00 C ATOM 334 CD1 TYR A 24 21.889 15.044 26.809 1.00 20.00 C ATOM 335 CD2 TYR A 24 20.516 13.144 27.482 1.00 20.00 C ATOM 336 CE1 TYR A 24 23.032 14.397 27.305 1.00 20.00 C ATOM 337 CE2 TYR A 24 21.656 12.495 27.991 1.00 20.00 C ATOM 338 CZ TYR A 24 22.918 13.125 27.912 1.00 20.00 C ATOM 339 OH TYR A 24 24.027 12.506 28.405 1.00 20.00 O ATOM 0 H TYR A 24 20.275 14.388 24.159 1.00 20.00 H new ATOM 0 HA TYR A 24 18.129 13.417 25.875 1.00 20.00 H new ATOM 0 HB2 TYR A 24 19.710 16.032 25.829 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.753 15.417 27.162 1.00 20.00 H new ATOM 0 HD1 TYR A 24 21.977 16.022 26.359 1.00 20.00 H new ATOM 0 HD2 TYR A 24 19.552 12.661 27.540 1.00 20.00 H new ATOM 0 HE1 TYR A 24 23.999 14.871 27.223 1.00 20.00 H new ATOM 0 HE2 TYR A 24 21.566 11.517 28.441 1.00 20.00 H new ATOM 0 HH TYR A 24 23.775 11.641 28.790 1.00 20.00 H new ATOM 349 N GLY A 25 16.517 15.536 25.657 1.00 20.00 N ATOM 350 CA GLY A 25 15.311 16.304 25.348 1.00 20.00 C ATOM 351 C GLY A 25 15.125 17.518 26.269 1.00 20.00 C ATOM 352 O GLY A 25 13.989 17.875 26.579 1.00 20.00 O ATOM 0 H GLY A 25 16.645 15.404 26.660 1.00 20.00 H new ATOM 0 HA2 GLY A 25 15.357 16.643 24.313 1.00 20.00 H new ATOM 0 HA3 GLY A 25 14.440 15.654 25.432 1.00 20.00 H new ATOM 356 N GLY A 26 16.225 18.143 26.716 1.00 20.00 N ATOM 357 CA GLY A 26 16.235 19.269 27.652 1.00 20.00 C ATOM 358 C GLY A 26 15.819 20.626 27.066 1.00 20.00 C ATOM 359 O GLY A 26 15.823 21.616 27.795 1.00 20.00 O ATOM 0 H GLY A 26 17.162 17.866 26.424 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.569 19.033 28.482 1.00 20.00 H new ATOM 0 HA3 GLY A 26 17.239 19.365 28.065 1.00 20.00 H new ATOM 363 N CYS A 27 15.446 20.684 25.782 1.00 20.00 N ATOM 364 CA CYS A 27 14.898 21.863 25.117 1.00 20.00 C ATOM 365 C CYS A 27 13.585 21.508 24.406 1.00 20.00 C ATOM 366 O CYS A 27 13.202 20.338 24.328 1.00 20.00 O ATOM 367 CB CYS A 27 15.947 22.422 24.153 1.00 20.00 C ATOM 368 SG CYS A 27 17.406 23.148 24.955 1.00 20.00 S ATOM 0 H CYS A 27 15.522 19.880 25.159 1.00 20.00 H new ATOM 0 HA CYS A 27 14.663 22.636 25.849 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.275 21.621 23.490 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.478 23.181 23.528 1.00 20.00 H new ATOM 373 N SER A 28 12.895 22.533 23.889 1.00 20.00 N ATOM 374 CA SER A 28 11.595 22.394 23.232 1.00 20.00 C ATOM 375 C SER A 28 11.725 22.203 21.718 1.00 20.00 C ATOM 376 O SER A 28 10.753 21.804 21.077 1.00 20.00 O ATOM 377 CB SER A 28 10.700 23.595 23.565 1.00 20.00 C ATOM 378 OG SER A 28 11.195 24.790 23.000 1.00 20.00 O ATOM 0 H SER A 28 13.232 23.495 23.917 1.00 20.00 H new ATOM 0 HA SER A 28 11.126 21.489 23.619 1.00 20.00 H new ATOM 0 HB2 SER A 28 9.691 23.410 23.197 1.00 20.00 H new ATOM 0 HB3 SER A 28 10.629 23.707 24.647 1.00 20.00 H new ATOM 0 HG SER A 28 10.599 25.533 23.231 1.00 20.00 H new ATOM 384 N THR A 29 12.922 22.447 21.162 1.00 20.00 N ATOM 385 CA THR A 29 13.255 22.228 19.760 1.00 20.00 C ATOM 386 C THR A 29 14.555 21.429 19.661 1.00 20.00 C ATOM 387 O THR A 29 14.518 20.296 19.181 1.00 20.00 O ATOM 388 CB THR A 29 13.308 23.551 18.967 1.00 20.00 C ATOM 389 OG1 THR A 29 14.206 24.486 19.531 1.00 20.00 O ATOM 390 CG2 THR A 29 11.927 24.206 18.900 1.00 20.00 C ATOM 0 H THR A 29 13.706 22.815 21.701 1.00 20.00 H new ATOM 0 HA THR A 29 12.462 21.642 19.296 1.00 20.00 H new ATOM 0 HB THR A 29 13.655 23.284 17.969 1.00 20.00 H new ATOM 0 HG1 THR A 29 14.206 25.305 18.993 1.00 20.00 H new ATOM 0 HG21 THR A 29 11.993 25.136 18.336 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.228 23.531 18.407 1.00 20.00 H new ATOM 0 HG23 THR A 29 11.575 24.418 19.910 1.00 20.00 H new ATOM 398 N VAL A 30 15.684 22.004 20.111 1.00 20.00 N ATOM 399 CA VAL A 30 17.017 21.404 20.010 1.00 20.00 C ATOM 400 C VAL A 30 17.928 21.879 21.150 1.00 20.00 C ATOM 401 O VAL A 30 17.732 22.955 21.716 1.00 20.00 O ATOM 402 CB VAL A 30 17.701 21.698 18.645 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.899 21.227 17.423 1.00 20.00 C ATOM 404 CG2 VAL A 30 18.066 23.176 18.455 1.00 20.00 C ATOM 0 H VAL A 30 15.690 22.918 20.564 1.00 20.00 H new ATOM 0 HA VAL A 30 16.870 20.327 20.088 1.00 20.00 H new ATOM 0 HB VAL A 30 18.616 21.107 18.698 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.447 21.471 16.513 1.00 20.00 H new ATOM 0 HG12 VAL A 30 16.750 20.149 17.479 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.931 21.727 17.409 1.00 20.00 H new ATOM 0 HG21 VAL A 30 18.539 23.312 17.483 1.00 20.00 H new ATOM 0 HG22 VAL A 30 17.162 23.783 18.507 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.756 23.484 19.241 1.00 20.00 H new ATOM 414 N CYS A 31 18.982 21.096 21.407 1.00 20.00 N ATOM 415 CA CYS A 31 20.084 21.387 22.319 1.00 20.00 C ATOM 416 C CYS A 31 21.405 21.061 21.607 1.00 20.00 C ATOM 417 O CYS A 31 21.450 20.144 20.785 1.00 20.00 O ATOM 418 CB CYS A 31 19.904 20.527 23.576 1.00 20.00 C ATOM 419 SG CYS A 31 21.093 20.806 24.920 1.00 20.00 S ATOM 0 H CYS A 31 19.091 20.188 20.954 1.00 20.00 H new ATOM 0 HA CYS A 31 20.097 22.438 22.609 1.00 20.00 H new ATOM 0 HB2 CYS A 31 18.901 20.698 23.966 1.00 20.00 H new ATOM 0 HB3 CYS A 31 19.958 19.478 23.284 1.00 20.00 H new ATOM 424 N CYS A 32 22.480 21.790 21.942 1.00 20.00 N ATOM 425 CA CYS A 32 23.812 21.613 21.359 1.00 20.00 C ATOM 426 C CYS A 32 24.888 21.555 22.450 1.00 20.00 C ATOM 427 O CYS A 32 24.753 22.174 23.508 1.00 20.00 O ATOM 428 CB CYS A 32 24.100 22.731 20.343 1.00 20.00 C ATOM 429 SG CYS A 32 24.300 22.150 18.637 1.00 20.00 S ATOM 0 H CYS A 32 22.444 22.533 22.640 1.00 20.00 H new ATOM 0 HA CYS A 32 23.836 20.660 20.831 1.00 20.00 H new ATOM 0 HB2 CYS A 32 23.286 23.455 20.375 1.00 20.00 H new ATOM 0 HB3 CYS A 32 25.006 23.257 20.645 1.00 20.00 H new ATOM 434 N ASP A 33 25.960 20.802 22.166 1.00 20.00 N ATOM 435 CA ASP A 33 26.980 20.409 23.133 1.00 20.00 C ATOM 436 C ASP A 33 28.141 21.416 23.241 1.00 20.00 C ATOM 437 O ASP A 33 29.238 21.185 22.731 1.00 20.00 O ATOM 438 CB ASP A 33 27.421 18.960 22.849 1.00 20.00 C ATOM 439 CG ASP A 33 28.211 18.717 21.556 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.033 17.774 21.578 1.00 20.00 O ATOM 441 OD2 ASP A 33 27.972 19.428 20.554 1.00 20.00 O ATOM 0 H ASP A 33 26.141 20.442 21.229 1.00 20.00 H new ATOM 0 HA ASP A 33 26.542 20.431 24.131 1.00 20.00 H new ATOM 0 HB2 ASP A 33 28.029 18.620 23.687 1.00 20.00 H new ATOM 0 HB3 ASP A 33 26.530 18.332 22.826 1.00 20.00 H new ATOM 446 N LEU A 34 27.905 22.534 23.944 1.00 20.00 N ATOM 447 CA LEU A 34 28.905 23.583 24.177 1.00 20.00 C ATOM 448 C LEU A 34 30.043 23.186 25.137 1.00 20.00 C ATOM 449 O LEU A 34 30.973 23.968 25.326 1.00 20.00 O ATOM 450 CB LEU A 34 28.217 24.902 24.574 1.00 20.00 C ATOM 451 CG LEU A 34 27.387 24.923 25.875 1.00 20.00 C ATOM 452 CD1 LEU A 34 28.232 24.960 27.157 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.504 26.179 25.876 1.00 20.00 C ATOM 0 H LEU A 34 27.001 22.736 24.372 1.00 20.00 H new ATOM 0 HA LEU A 34 29.417 23.735 23.227 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.987 25.669 24.657 1.00 20.00 H new ATOM 0 HB3 LEU A 34 27.561 25.196 23.755 1.00 20.00 H new ATOM 0 HG LEU A 34 26.813 23.996 25.884 1.00 20.00 H new ATOM 0 HD11 LEU A 34 27.574 24.973 28.026 1.00 20.00 H new ATOM 0 HD12 LEU A 34 28.870 24.077 27.198 1.00 20.00 H new ATOM 0 HD13 LEU A 34 28.852 25.856 27.158 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.912 26.207 26.791 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.134 27.067 25.825 1.00 20.00 H new ATOM 0 HD23 LEU A 34 25.838 26.157 25.013 1.00 20.00 H new