USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 Set 1.1: A 6 LYS NZ :NH3+ -172:sc= 1.25 (180deg=1.08) USER MOD Set 1.2: A 24 TYR OH : rot 11:sc= 0.0867 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot -20:sc= 0.206 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -35:sc= 0.186 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 155:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 17.406 20.644 30.137 1.00 20.00 N ATOM 33 CA CYS A 3 18.673 20.670 29.404 1.00 20.00 C ATOM 34 C CYS A 3 19.731 21.513 30.126 1.00 20.00 C ATOM 35 O CYS A 3 20.879 21.084 30.247 1.00 20.00 O ATOM 36 CB CYS A 3 18.414 21.214 27.990 1.00 20.00 C ATOM 37 SG CYS A 3 19.828 21.242 26.854 1.00 20.00 S ATOM 0 HA CYS A 3 19.067 19.655 29.345 1.00 20.00 H new ATOM 0 HB2 CYS A 3 17.624 20.616 27.535 1.00 20.00 H new ATOM 0 HB3 CYS A 3 18.031 22.231 28.082 1.00 20.00 H new ATOM 42 N VAL A 4 19.332 22.695 30.616 1.00 20.00 N ATOM 43 CA VAL A 4 20.199 23.665 31.286 1.00 20.00 C ATOM 44 C VAL A 4 20.598 23.200 32.701 1.00 20.00 C ATOM 45 O VAL A 4 21.599 23.678 33.232 1.00 20.00 O ATOM 46 CB VAL A 4 19.501 25.048 31.309 1.00 20.00 C ATOM 47 CG1 VAL A 4 20.421 26.156 31.843 1.00 20.00 C ATOM 48 CG2 VAL A 4 19.013 25.483 29.912 1.00 20.00 C ATOM 0 H VAL A 4 18.364 23.009 30.553 1.00 20.00 H new ATOM 0 HA VAL A 4 21.129 23.750 30.723 1.00 20.00 H new ATOM 0 HB VAL A 4 18.648 24.919 31.975 1.00 20.00 H new ATOM 0 HG11 VAL A 4 19.886 27.106 31.840 1.00 20.00 H new ATOM 0 HG12 VAL A 4 20.727 25.916 32.861 1.00 20.00 H new ATOM 0 HG13 VAL A 4 21.303 26.234 31.208 1.00 20.00 H new ATOM 0 HG21 VAL A 4 18.531 26.458 29.982 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.863 25.546 29.233 1.00 20.00 H new ATOM 0 HG23 VAL A 4 18.299 24.752 29.532 1.00 20.00 H new ATOM 58 N SER A 5 19.867 22.238 33.285 1.00 20.00 N ATOM 59 CA SER A 5 20.162 21.641 34.590 1.00 20.00 C ATOM 60 C SER A 5 21.559 21.004 34.631 1.00 20.00 C ATOM 61 O SER A 5 22.283 21.186 35.610 1.00 20.00 O ATOM 62 CB SER A 5 19.087 20.604 34.936 1.00 20.00 C ATOM 63 OG SER A 5 19.238 20.146 36.259 1.00 20.00 O ATOM 0 H SER A 5 19.033 21.846 32.848 1.00 20.00 H new ATOM 0 HA SER A 5 20.154 22.438 35.334 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.098 21.044 34.810 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.152 19.763 34.246 1.00 20.00 H new ATOM 0 HG SER A 5 18.541 19.487 36.458 1.00 20.00 H new ATOM 69 N LYS A 6 21.947 20.293 33.561 1.00 20.00 N ATOM 70 CA LYS A 6 23.270 19.710 33.358 1.00 20.00 C ATOM 71 C LYS A 6 24.366 20.769 33.146 1.00 20.00 C ATOM 72 O LYS A 6 25.540 20.473 33.368 1.00 20.00 O ATOM 73 CB LYS A 6 23.211 18.804 32.120 1.00 20.00 C ATOM 74 CG LYS A 6 22.349 17.539 32.268 1.00 20.00 C ATOM 75 CD LYS A 6 20.841 17.739 32.073 1.00 20.00 C ATOM 76 CE LYS A 6 20.069 16.418 32.019 1.00 20.00 C ATOM 77 NZ LYS A 6 20.437 15.579 30.865 1.00 20.00 N ATOM 0 H LYS A 6 21.315 20.104 32.783 1.00 20.00 H new ATOM 0 HA LYS A 6 23.530 19.154 34.259 1.00 20.00 H new ATOM 0 HB2 LYS A 6 22.829 19.387 31.282 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.226 18.503 31.862 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.695 16.798 31.547 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.517 17.121 33.260 1.00 20.00 H new ATOM 0 HD2 LYS A 6 20.452 18.349 32.888 1.00 20.00 H new ATOM 0 HD3 LYS A 6 20.669 18.293 31.150 1.00 20.00 H new ATOM 0 HE2 LYS A 6 20.250 15.861 32.938 1.00 20.00 H new ATOM 0 HE3 LYS A 6 19.001 16.630 31.980 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 19.790 14.767 30.806 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 20.368 16.140 29.992 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 21.412 15.237 30.981 1.00 20.00 H new ATOM 91 N GLY A 7 23.991 21.986 32.727 1.00 20.00 N ATOM 92 CA GLY A 7 24.882 23.108 32.439 1.00 20.00 C ATOM 93 C GLY A 7 25.048 23.403 30.942 1.00 20.00 C ATOM 94 O GLY A 7 25.722 24.375 30.600 1.00 20.00 O ATOM 0 H GLY A 7 23.010 22.221 32.574 1.00 20.00 H new ATOM 0 HA2 GLY A 7 24.499 24.000 32.935 1.00 20.00 H new ATOM 0 HA3 GLY A 7 25.862 22.901 32.869 1.00 20.00 H new ATOM 98 N PHE A 8 24.442 22.594 30.057 1.00 20.00 N ATOM 99 CA PHE A 8 24.454 22.792 28.607 1.00 20.00 C ATOM 100 C PHE A 8 23.605 24.001 28.177 1.00 20.00 C ATOM 101 O PHE A 8 22.835 24.560 28.961 1.00 20.00 O ATOM 102 CB PHE A 8 23.964 21.510 27.914 1.00 20.00 C ATOM 103 CG PHE A 8 24.907 20.326 28.041 1.00 20.00 C ATOM 104 CD1 PHE A 8 24.521 19.173 28.748 1.00 20.00 C ATOM 105 CD2 PHE A 8 26.162 20.356 27.405 1.00 20.00 C ATOM 106 CE1 PHE A 8 25.377 18.061 28.823 1.00 20.00 C ATOM 107 CE2 PHE A 8 27.015 19.240 27.463 1.00 20.00 C ATOM 108 CZ PHE A 8 26.624 18.092 28.174 1.00 20.00 C ATOM 0 H PHE A 8 23.919 21.766 30.342 1.00 20.00 H new ATOM 0 HA PHE A 8 25.479 23.006 28.303 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.996 21.234 28.331 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.807 21.721 26.856 1.00 20.00 H new ATOM 0 HD1 PHE A 8 23.559 19.142 29.237 1.00 20.00 H new ATOM 0 HD2 PHE A 8 26.472 21.241 26.869 1.00 20.00 H new ATOM 0 HE1 PHE A 8 25.078 17.184 29.378 1.00 20.00 H new ATOM 0 HE2 PHE A 8 27.971 19.265 26.961 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.280 17.236 28.222 1.00 20.00 H new ATOM 118 N GLY A 9 23.754 24.389 26.904 1.00 20.00 N ATOM 119 CA GLY A 9 23.045 25.496 26.275 1.00 20.00 C ATOM 120 C GLY A 9 21.675 25.082 25.741 1.00 20.00 C ATOM 121 O GLY A 9 21.216 23.958 25.939 1.00 20.00 O ATOM 0 H GLY A 9 24.396 23.920 26.266 1.00 20.00 H new ATOM 0 HA2 GLY A 9 22.922 26.302 26.998 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.647 25.891 25.456 1.00 20.00 H new ATOM 125 N CYS A 10 21.015 26.028 25.066 1.00 20.00 N ATOM 126 CA CYS A 10 19.700 25.846 24.464 1.00 20.00 C ATOM 127 C CYS A 10 19.562 26.784 23.252 1.00 20.00 C ATOM 128 O CYS A 10 18.591 27.536 23.149 1.00 20.00 O ATOM 129 CB CYS A 10 18.640 26.093 25.549 1.00 20.00 C ATOM 130 SG CYS A 10 16.985 25.441 25.207 1.00 20.00 S ATOM 0 H CYS A 10 21.394 26.964 24.922 1.00 20.00 H new ATOM 0 HA CYS A 10 19.561 24.832 24.089 1.00 20.00 H new ATOM 0 HB2 CYS A 10 18.995 25.656 26.482 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.559 27.168 25.711 1.00 20.00 H new ATOM 135 N LEU A 11 20.567 26.772 22.355 1.00 20.00 N ATOM 136 CA LEU A 11 20.677 27.679 21.209 1.00 20.00 C ATOM 137 C LEU A 11 19.431 27.613 20.309 1.00 20.00 C ATOM 138 O LEU A 11 18.767 26.579 20.262 1.00 20.00 O ATOM 139 CB LEU A 11 21.930 27.349 20.368 1.00 20.00 C ATOM 140 CG LEU A 11 23.276 27.921 20.841 1.00 20.00 C ATOM 141 CD1 LEU A 11 23.271 29.435 21.096 1.00 20.00 C ATOM 142 CD2 LEU A 11 23.824 27.177 22.063 1.00 20.00 C ATOM 0 H LEU A 11 21.342 26.112 22.414 1.00 20.00 H new ATOM 0 HA LEU A 11 20.762 28.689 21.610 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.025 26.264 20.318 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.754 27.701 19.351 1.00 20.00 H new ATOM 0 HG LEU A 11 23.946 27.756 19.997 1.00 20.00 H new ATOM 0 HD11 LEU A 11 24.260 29.752 21.426 1.00 20.00 H new ATOM 0 HD12 LEU A 11 23.011 29.958 20.176 1.00 20.00 H new ATOM 0 HD13 LEU A 11 22.538 29.672 21.867 1.00 20.00 H new ATOM 0 HD21 LEU A 11 24.776 27.617 22.360 1.00 20.00 H new ATOM 0 HD22 LEU A 11 23.114 27.257 22.886 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.972 26.126 21.813 1.00 20.00 H new ATOM 154 N PRO A 12 19.120 28.693 19.567 1.00 20.00 N ATOM 155 CA PRO A 12 17.913 28.789 18.757 1.00 20.00 C ATOM 156 C PRO A 12 17.987 27.925 17.490 1.00 20.00 C ATOM 157 O PRO A 12 19.037 27.385 17.140 1.00 20.00 O ATOM 158 CB PRO A 12 17.768 30.283 18.448 1.00 20.00 C ATOM 159 CG PRO A 12 19.208 30.782 18.421 1.00 20.00 C ATOM 160 CD PRO A 12 19.884 29.931 19.494 1.00 20.00 C ATOM 0 HA PRO A 12 17.040 28.402 19.283 1.00 20.00 H new ATOM 0 HB2 PRO A 12 17.268 30.449 17.494 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.180 30.795 19.210 1.00 20.00 H new ATOM 0 HG2 PRO A 12 19.667 30.638 17.443 1.00 20.00 H new ATOM 0 HG3 PRO A 12 19.271 31.846 18.650 1.00 20.00 H new ATOM 0 HD2 PRO A 12 20.924 29.733 19.236 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.886 30.445 20.455 1.00 20.00 H new ATOM 168 N GLN A 13 16.844 27.812 16.801 1.00 20.00 N ATOM 169 CA GLN A 13 16.610 26.969 15.627 1.00 20.00 C ATOM 170 C GLN A 13 17.428 27.368 14.381 1.00 20.00 C ATOM 171 O GLN A 13 17.372 26.653 13.382 1.00 20.00 O ATOM 172 CB GLN A 13 15.105 26.988 15.300 1.00 20.00 C ATOM 173 CG GLN A 13 14.235 26.408 16.429 1.00 20.00 C ATOM 174 CD GLN A 13 12.750 26.531 16.105 1.00 20.00 C ATOM 175 OE1 GLN A 13 12.105 25.555 15.734 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.191 27.731 16.242 1.00 20.00 N ATOM 0 H GLN A 13 16.011 28.338 17.066 1.00 20.00 H new ATOM 0 HA GLN A 13 16.950 25.966 15.885 1.00 20.00 H new ATOM 0 HB2 GLN A 13 14.795 28.014 15.101 1.00 20.00 H new ATOM 0 HB3 GLN A 13 14.930 26.420 14.386 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.490 25.360 16.585 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.450 26.930 17.361 1.00 20.00 H new ATOM 0 HE21 GLN A 13 12.754 28.523 16.552 1.00 20.00 H new ATOM 0 HE22 GLN A 13 11.200 27.858 16.037 1.00 20.00 H new ATOM 185 N SER A 14 18.199 28.466 14.435 1.00 20.00 N ATOM 186 CA SER A 14 19.042 28.967 13.351 1.00 20.00 C ATOM 187 C SER A 14 20.546 28.935 13.691 1.00 20.00 C ATOM 188 O SER A 14 21.361 29.100 12.782 1.00 20.00 O ATOM 189 CB SER A 14 18.570 30.385 12.998 1.00 20.00 C ATOM 190 OG SER A 14 19.259 30.902 11.880 1.00 20.00 O ATOM 0 H SER A 14 18.250 29.048 15.271 1.00 20.00 H new ATOM 0 HA SER A 14 18.935 28.308 12.489 1.00 20.00 H new ATOM 0 HB2 SER A 14 17.500 30.371 12.791 1.00 20.00 H new ATOM 0 HB3 SER A 14 18.721 31.042 13.854 1.00 20.00 H new ATOM 0 HG SER A 14 20.097 30.410 11.756 1.00 20.00 H new ATOM 196 N ASP A 15 20.926 28.700 14.960 1.00 20.00 N ATOM 197 CA ASP A 15 22.318 28.765 15.419 1.00 20.00 C ATOM 198 C ASP A 15 22.818 27.447 16.023 1.00 20.00 C ATOM 199 O ASP A 15 24.016 27.196 15.950 1.00 20.00 O ATOM 200 CB ASP A 15 22.475 29.918 16.418 1.00 20.00 C ATOM 201 CG ASP A 15 23.943 30.253 16.690 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.573 30.851 15.790 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.419 29.898 17.790 1.00 20.00 O ATOM 0 H ASP A 15 20.266 28.458 15.699 1.00 20.00 H new ATOM 0 HA ASP A 15 22.940 28.947 14.543 1.00 20.00 H new ATOM 0 HB2 ASP A 15 21.968 30.802 16.032 1.00 20.00 H new ATOM 0 HB3 ASP A 15 21.985 29.654 17.355 1.00 20.00 H new ATOM 208 N CYS A 16 21.927 26.607 16.572 1.00 20.00 N ATOM 209 CA CYS A 16 22.200 25.265 17.077 1.00 20.00 C ATOM 210 C CYS A 16 22.620 24.351 15.913 1.00 20.00 C ATOM 211 O CYS A 16 21.759 24.001 15.102 1.00 20.00 O ATOM 212 CB CYS A 16 20.935 24.742 17.783 1.00 20.00 C ATOM 213 SG CYS A 16 20.935 23.003 18.314 1.00 20.00 S ATOM 0 H CYS A 16 20.946 26.866 16.678 1.00 20.00 H new ATOM 0 HA CYS A 16 23.020 25.281 17.795 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.758 25.363 18.661 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.089 24.890 17.112 1.00 20.00 H new ATOM 218 N PRO A 17 23.908 23.965 15.788 1.00 20.00 N ATOM 219 CA PRO A 17 24.355 23.083 14.723 1.00 20.00 C ATOM 220 C PRO A 17 23.878 21.651 14.992 1.00 20.00 C ATOM 221 O PRO A 17 23.695 21.246 16.141 1.00 20.00 O ATOM 222 CB PRO A 17 25.879 23.198 14.712 1.00 20.00 C ATOM 223 CG PRO A 17 26.218 23.465 16.173 1.00 20.00 C ATOM 224 CD PRO A 17 25.021 24.270 16.679 1.00 20.00 C ATOM 0 HA PRO A 17 23.946 23.355 13.750 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.349 22.284 14.350 1.00 20.00 H new ATOM 0 HB3 PRO A 17 26.217 24.008 14.066 1.00 20.00 H new ATOM 0 HG2 PRO A 17 26.342 22.537 16.732 1.00 20.00 H new ATOM 0 HG3 PRO A 17 27.148 24.024 16.273 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.779 24.000 17.707 1.00 20.00 H new ATOM 0 HD3 PRO A 17 25.241 25.337 16.673 1.00 20.00 H new ATOM 232 N GLN A 18 23.698 20.883 13.913 1.00 20.00 N ATOM 233 CA GLN A 18 23.160 19.524 13.940 1.00 20.00 C ATOM 234 C GLN A 18 24.058 18.547 14.718 1.00 20.00 C ATOM 235 O GLN A 18 23.555 17.555 15.244 1.00 20.00 O ATOM 236 CB GLN A 18 22.969 19.042 12.492 1.00 20.00 C ATOM 237 CG GLN A 18 21.931 19.866 11.706 1.00 20.00 C ATOM 238 CD GLN A 18 22.446 20.268 10.323 1.00 20.00 C ATOM 239 OE1 GLN A 18 22.589 19.430 9.436 1.00 20.00 O ATOM 240 NE2 GLN A 18 22.732 21.554 10.122 1.00 20.00 N ATOM 0 H GLN A 18 23.930 21.201 12.972 1.00 20.00 H new ATOM 0 HA GLN A 18 22.205 19.546 14.464 1.00 20.00 H new ATOM 0 HB2 GLN A 18 23.926 19.086 11.973 1.00 20.00 H new ATOM 0 HB3 GLN A 18 22.660 17.997 12.502 1.00 20.00 H new ATOM 0 HG2 GLN A 18 21.015 19.286 11.597 1.00 20.00 H new ATOM 0 HG3 GLN A 18 21.675 20.762 12.272 1.00 20.00 H new ATOM 0 HE21 GLN A 18 22.604 22.229 10.876 1.00 20.00 H new ATOM 0 HE22 GLN A 18 23.079 21.863 9.214 1.00 20.00 H new ATOM 249 N GLU A 19 25.366 18.833 14.807 1.00 20.00 N ATOM 250 CA GLU A 19 26.353 18.023 15.517 1.00 20.00 C ATOM 251 C GLU A 19 26.312 18.228 17.039 1.00 20.00 C ATOM 252 O GLU A 19 26.608 17.286 17.775 1.00 20.00 O ATOM 253 CB GLU A 19 27.761 18.364 15.005 1.00 20.00 C ATOM 254 CG GLU A 19 27.943 18.059 13.511 1.00 20.00 C ATOM 255 CD GLU A 19 29.406 18.206 13.092 1.00 20.00 C ATOM 256 OE1 GLU A 19 30.068 17.157 12.927 1.00 20.00 O ATOM 257 OE2 GLU A 19 29.858 19.363 12.949 1.00 20.00 O ATOM 0 H GLU A 19 25.773 19.661 14.372 1.00 20.00 H new ATOM 0 HA GLU A 19 26.107 16.979 15.320 1.00 20.00 H new ATOM 0 HB2 GLU A 19 27.961 19.421 15.182 1.00 20.00 H new ATOM 0 HB3 GLU A 19 28.497 17.800 15.578 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.601 17.046 13.300 1.00 20.00 H new ATOM 0 HG3 GLU A 19 27.323 18.734 12.921 1.00 20.00 H new ATOM 264 N ALA A 20 25.959 19.434 17.515 1.00 20.00 N ATOM 265 CA ALA A 20 25.924 19.758 18.942 1.00 20.00 C ATOM 266 C ALA A 20 24.616 19.354 19.637 1.00 20.00 C ATOM 267 O ALA A 20 24.554 19.397 20.865 1.00 20.00 O ATOM 268 CB ALA A 20 26.208 21.246 19.146 1.00 20.00 C ATOM 0 H ALA A 20 25.689 20.212 16.913 1.00 20.00 H new ATOM 0 HA ALA A 20 26.705 19.163 19.415 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.180 21.479 20.210 1.00 20.00 H new ATOM 0 HB2 ALA A 20 27.194 21.486 18.748 1.00 20.00 H new ATOM 0 HB3 ALA A 20 25.453 21.835 18.626 1.00 20.00 H new ATOM 274 N ARG A 21 23.595 18.922 18.882 1.00 20.00 N ATOM 275 CA ARG A 21 22.361 18.348 19.414 1.00 20.00 C ATOM 276 C ARG A 21 22.709 17.088 20.212 1.00 20.00 C ATOM 277 O ARG A 21 23.279 16.144 19.661 1.00 20.00 O ATOM 278 CB ARG A 21 21.382 18.038 18.273 1.00 20.00 C ATOM 279 CG ARG A 21 20.960 19.309 17.538 1.00 20.00 C ATOM 280 CD ARG A 21 19.954 18.986 16.436 1.00 20.00 C ATOM 281 NE ARG A 21 19.746 20.165 15.589 1.00 20.00 N ATOM 282 CZ ARG A 21 19.230 20.164 14.353 1.00 20.00 C ATOM 283 NH1 ARG A 21 18.737 19.055 13.800 1.00 20.00 N ATOM 284 NH2 ARG A 21 19.208 21.292 13.649 1.00 20.00 N ATOM 0 H ARG A 21 23.610 18.965 17.863 1.00 20.00 H new ATOM 0 HA ARG A 21 21.871 19.062 20.076 1.00 20.00 H new ATOM 0 HB2 ARG A 21 21.848 17.347 17.570 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.500 17.538 18.674 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.520 20.014 18.243 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.836 19.794 17.107 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.317 18.154 15.833 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.008 18.672 16.876 1.00 20.00 H new ATOM 0 HE ARG A 21 20.019 21.068 15.976 1.00 20.00 H new ATOM 0 HH11 ARG A 21 18.747 18.178 14.320 1.00 20.00 H new ATOM 0 HH12 ARG A 21 18.350 19.084 12.857 1.00 20.00 H new ATOM 0 HH21 ARG A 21 19.583 22.151 14.051 1.00 20.00 H new ATOM 0 HH22 ARG A 21 18.816 21.298 12.707 1.00 20.00 H new ATOM 298 N LEU A 22 22.422 17.106 21.521 1.00 20.00 N ATOM 299 CA LEU A 22 22.794 16.059 22.467 1.00 20.00 C ATOM 300 C LEU A 22 21.989 14.770 22.234 1.00 20.00 C ATOM 301 O LEU A 22 21.102 14.710 21.379 1.00 20.00 O ATOM 302 CB LEU A 22 22.623 16.621 23.892 1.00 20.00 C ATOM 303 CG LEU A 22 23.760 17.600 24.266 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.301 18.581 25.343 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.000 16.845 24.767 1.00 20.00 C ATOM 0 H LEU A 22 21.910 17.873 21.957 1.00 20.00 H new ATOM 0 HA LEU A 22 23.836 15.774 22.321 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.664 17.133 23.968 1.00 20.00 H new ATOM 0 HB3 LEU A 22 22.603 15.798 24.607 1.00 20.00 H new ATOM 0 HG LEU A 22 24.021 18.152 23.363 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.118 19.259 25.589 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.451 19.155 24.974 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.006 18.029 26.236 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.783 17.560 25.022 1.00 20.00 H new ATOM 0 HD22 LEU A 22 24.739 16.262 25.650 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.360 16.177 23.985 1.00 20.00 H new ATOM 317 N SER A 23 22.313 13.724 23.007 1.00 20.00 N ATOM 318 CA SER A 23 21.625 12.432 22.969 1.00 20.00 C ATOM 319 C SER A 23 20.192 12.494 23.540 1.00 20.00 C ATOM 320 O SER A 23 19.455 11.510 23.464 1.00 20.00 O ATOM 321 CB SER A 23 22.497 11.397 23.690 1.00 20.00 C ATOM 322 OG SER A 23 22.005 10.085 23.508 1.00 20.00 O ATOM 0 H SER A 23 23.073 13.755 23.686 1.00 20.00 H new ATOM 0 HA SER A 23 21.493 12.135 21.929 1.00 20.00 H new ATOM 0 HB2 SER A 23 23.519 11.458 23.316 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.532 11.629 24.755 1.00 20.00 H new ATOM 0 HG SER A 23 21.025 10.103 23.484 1.00 20.00 H new ATOM 328 N TYR A 24 19.778 13.657 24.064 1.00 20.00 N ATOM 329 CA TYR A 24 18.459 13.939 24.619 1.00 20.00 C ATOM 330 C TYR A 24 17.980 15.338 24.192 1.00 20.00 C ATOM 331 O TYR A 24 18.757 16.136 23.664 1.00 20.00 O ATOM 332 CB TYR A 24 18.528 13.803 26.148 1.00 20.00 C ATOM 333 CG TYR A 24 19.275 14.931 26.839 1.00 20.00 C ATOM 334 CD1 TYR A 24 20.681 15.004 26.795 1.00 20.00 C ATOM 335 CD2 TYR A 24 18.544 15.940 27.494 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.353 16.080 27.403 1.00 20.00 C ATOM 337 CE2 TYR A 24 19.204 17.022 28.089 1.00 20.00 C ATOM 338 CZ TYR A 24 20.616 17.105 28.034 1.00 20.00 C ATOM 339 OH TYR A 24 21.265 18.161 28.596 1.00 20.00 O ATOM 0 H TYR A 24 20.395 14.468 24.111 1.00 20.00 H new ATOM 0 HA TYR A 24 17.732 13.224 24.235 1.00 20.00 H new ATOM 0 HB2 TYR A 24 17.513 13.758 26.544 1.00 20.00 H new ATOM 0 HB3 TYR A 24 19.010 12.857 26.396 1.00 20.00 H new ATOM 0 HD1 TYR A 24 21.245 14.232 26.293 1.00 20.00 H new ATOM 0 HD2 TYR A 24 17.467 15.879 27.538 1.00 20.00 H new ATOM 0 HE1 TYR A 24 22.432 16.122 27.387 1.00 20.00 H new ATOM 0 HE2 TYR A 24 18.636 17.793 28.589 1.00 20.00 H new ATOM 0 HH TYR A 24 22.207 18.147 28.327 1.00 20.00 H new ATOM 349 N GLY A 25 16.697 15.633 24.445 1.00 20.00 N ATOM 350 CA GLY A 25 16.035 16.879 24.072 1.00 20.00 C ATOM 351 C GLY A 25 15.318 17.503 25.265 1.00 20.00 C ATOM 352 O GLY A 25 14.088 17.495 25.313 1.00 20.00 O ATOM 0 H GLY A 25 16.076 14.986 24.931 1.00 20.00 H new ATOM 0 HA2 GLY A 25 16.771 17.581 23.679 1.00 20.00 H new ATOM 0 HA3 GLY A 25 15.318 16.688 23.273 1.00 20.00 H new ATOM 356 N GLY A 26 16.089 18.045 26.219 1.00 20.00 N ATOM 357 CA GLY A 26 15.566 18.647 27.444 1.00 20.00 C ATOM 358 C GLY A 26 14.975 20.051 27.250 1.00 20.00 C ATOM 359 O GLY A 26 14.184 20.492 28.082 1.00 20.00 O ATOM 0 H GLY A 26 17.107 18.076 26.156 1.00 20.00 H new ATOM 0 HA2 GLY A 26 14.797 17.995 27.857 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.368 18.701 28.181 1.00 20.00 H new ATOM 363 N CYS A 27 15.332 20.745 26.158 1.00 20.00 N ATOM 364 CA CYS A 27 14.738 22.016 25.753 1.00 20.00 C ATOM 365 C CYS A 27 13.343 21.807 25.145 1.00 20.00 C ATOM 366 O CYS A 27 12.891 20.677 24.947 1.00 20.00 O ATOM 367 CB CYS A 27 15.682 22.723 24.774 1.00 20.00 C ATOM 368 SG CYS A 27 17.148 23.439 25.562 1.00 20.00 S ATOM 0 H CYS A 27 16.061 20.424 25.520 1.00 20.00 H new ATOM 0 HA CYS A 27 14.605 22.648 26.631 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.001 22.011 24.013 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.134 23.513 24.261 1.00 20.00 H new ATOM 373 N SER A 28 12.665 22.921 24.845 1.00 20.00 N ATOM 374 CA SER A 28 11.324 22.947 24.269 1.00 20.00 C ATOM 375 C SER A 28 11.355 22.862 22.735 1.00 20.00 C ATOM 376 O SER A 28 10.296 22.763 22.114 1.00 20.00 O ATOM 377 CB SER A 28 10.591 24.218 24.718 1.00 20.00 C ATOM 378 OG SER A 28 10.577 24.343 26.126 1.00 20.00 O ATOM 0 H SER A 28 13.049 23.853 25.002 1.00 20.00 H new ATOM 0 HA SER A 28 10.788 22.069 24.630 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.075 25.091 24.280 1.00 20.00 H new ATOM 0 HB3 SER A 28 9.567 24.199 24.344 1.00 20.00 H new ATOM 0 HG SER A 28 10.104 25.164 26.377 1.00 20.00 H new ATOM 384 N THR A 29 12.553 22.895 22.128 1.00 20.00 N ATOM 385 CA THR A 29 12.764 22.752 20.691 1.00 20.00 C ATOM 386 C THR A 29 14.122 22.100 20.378 1.00 20.00 C ATOM 387 O THR A 29 14.142 21.109 19.648 1.00 20.00 O ATOM 388 CB THR A 29 12.538 24.097 19.962 1.00 20.00 C ATOM 389 OG1 THR A 29 12.913 23.992 18.605 1.00 20.00 O ATOM 390 CG2 THR A 29 13.253 25.308 20.567 1.00 20.00 C ATOM 0 H THR A 29 13.422 23.026 22.645 1.00 20.00 H new ATOM 0 HA THR A 29 12.015 22.064 20.299 1.00 20.00 H new ATOM 0 HB THR A 29 11.470 24.283 20.077 1.00 20.00 H new ATOM 0 HG1 THR A 29 12.423 24.657 18.078 1.00 20.00 H new ATOM 0 HG21 THR A 29 13.026 26.197 19.978 1.00 20.00 H new ATOM 0 HG22 THR A 29 12.914 25.456 21.592 1.00 20.00 H new ATOM 0 HG23 THR A 29 14.329 25.135 20.562 1.00 20.00 H new ATOM 398 N VAL A 30 15.237 22.631 20.911 1.00 20.00 N ATOM 399 CA VAL A 30 16.603 22.178 20.610 1.00 20.00 C ATOM 400 C VAL A 30 17.534 22.353 21.820 1.00 20.00 C ATOM 401 O VAL A 30 17.713 23.463 22.320 1.00 20.00 O ATOM 402 CB VAL A 30 17.198 22.890 19.367 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.844 22.166 18.064 1.00 20.00 C ATOM 404 CG2 VAL A 30 16.800 24.365 19.222 1.00 20.00 C ATOM 0 H VAL A 30 15.211 23.403 21.577 1.00 20.00 H new ATOM 0 HA VAL A 30 16.530 21.115 20.380 1.00 20.00 H new ATOM 0 HB VAL A 30 18.273 22.854 19.544 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.282 22.700 17.221 1.00 20.00 H new ATOM 0 HG12 VAL A 30 17.238 21.150 18.094 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.761 22.132 17.949 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.262 24.780 18.326 1.00 20.00 H new ATOM 0 HG22 VAL A 30 15.716 24.443 19.141 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.139 24.921 20.096 1.00 20.00 H new ATOM 414 N CYS A 31 18.141 21.237 22.257 1.00 20.00 N ATOM 415 CA CYS A 31 19.092 21.119 23.362 1.00 20.00 C ATOM 416 C CYS A 31 20.501 20.907 22.787 1.00 20.00 C ATOM 417 O CYS A 31 20.976 19.776 22.662 1.00 20.00 O ATOM 418 CB CYS A 31 18.627 19.977 24.286 1.00 20.00 C ATOM 419 SG CYS A 31 19.664 19.555 25.719 1.00 20.00 S ATOM 0 H CYS A 31 17.965 20.335 21.814 1.00 20.00 H new ATOM 0 HA CYS A 31 19.132 22.027 23.964 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.634 20.232 24.657 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.519 19.079 23.677 1.00 20.00 H new ATOM 424 N CYS A 32 21.151 22.019 22.411 1.00 20.00 N ATOM 425 CA CYS A 32 22.515 22.053 21.889 1.00 20.00 C ATOM 426 C CYS A 32 23.537 22.227 23.023 1.00 20.00 C ATOM 427 O CYS A 32 23.300 22.983 23.964 1.00 20.00 O ATOM 428 CB CYS A 32 22.645 23.203 20.878 1.00 20.00 C ATOM 429 SG CYS A 32 22.760 22.677 19.150 1.00 20.00 S ATOM 0 H CYS A 32 20.724 22.944 22.466 1.00 20.00 H new ATOM 0 HA CYS A 32 22.723 21.104 21.394 1.00 20.00 H new ATOM 0 HB2 CYS A 32 21.785 23.864 20.987 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.530 23.789 21.126 1.00 20.00 H new ATOM 434 N ASP A 33 24.694 21.561 22.901 1.00 20.00 N ATOM 435 CA ASP A 33 25.797 21.658 23.858 1.00 20.00 C ATOM 436 C ASP A 33 26.628 22.941 23.661 1.00 20.00 C ATOM 437 O ASP A 33 26.471 23.649 22.665 1.00 20.00 O ATOM 438 CB ASP A 33 26.645 20.370 23.818 1.00 20.00 C ATOM 439 CG ASP A 33 27.659 20.258 22.676 1.00 20.00 C ATOM 440 OD1 ASP A 33 27.453 19.387 21.805 1.00 20.00 O ATOM 441 OD2 ASP A 33 28.681 20.976 22.732 1.00 20.00 O ATOM 0 H ASP A 33 24.889 20.932 22.122 1.00 20.00 H new ATOM 0 HA ASP A 33 25.380 21.743 24.862 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.183 20.286 24.762 1.00 20.00 H new ATOM 0 HB3 ASP A 33 25.969 19.517 23.759 1.00 20.00 H new ATOM 446 N LEU A 34 27.531 23.215 24.616 1.00 20.00 N ATOM 447 CA LEU A 34 28.468 24.345 24.611 1.00 20.00 C ATOM 448 C LEU A 34 29.934 23.883 24.705 1.00 20.00 C ATOM 449 O LEU A 34 30.841 24.709 24.596 1.00 20.00 O ATOM 450 CB LEU A 34 28.135 25.298 25.776 1.00 20.00 C ATOM 451 CG LEU A 34 26.736 25.934 25.720 1.00 20.00 C ATOM 452 CD1 LEU A 34 26.446 26.650 27.048 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.603 26.933 24.565 1.00 20.00 C ATOM 0 H LEU A 34 27.631 22.630 25.446 1.00 20.00 H new ATOM 0 HA LEU A 34 28.355 24.868 23.661 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.230 24.749 26.713 1.00 20.00 H new ATOM 0 HB3 LEU A 34 28.879 26.095 25.797 1.00 20.00 H new ATOM 0 HG LEU A 34 26.015 25.134 25.553 1.00 20.00 H new ATOM 0 HD11 LEU A 34 25.455 27.101 27.009 1.00 20.00 H new ATOM 0 HD12 LEU A 34 26.485 25.930 27.866 1.00 20.00 H new ATOM 0 HD13 LEU A 34 27.192 27.427 27.213 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.599 27.357 24.565 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.334 27.732 24.689 1.00 20.00 H new ATOM 0 HD23 LEU A 34 26.781 26.421 23.619 1.00 20.00 H new