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 -33:sc= 0.389 USER MOD Single : A 18 GLN : amide:sc= -0.0351 X(o=-0.035,f=-0.32) USER MOD Single : A 23 SER OG : rot -29:sc= 0.267 USER MOD Single : A 24 TYR OH : rot -71:sc= 0.688 USER MOD Single : A 28 SER OG : rot -44:sc= 0.111 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0125 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 20.612 19.127 30.091 1.00 20.00 N ATOM 33 CA CYS A 3 21.764 19.626 29.345 1.00 20.00 C ATOM 34 C CYS A 3 22.713 20.339 30.314 1.00 20.00 C ATOM 35 O CYS A 3 23.833 19.877 30.515 1.00 20.00 O ATOM 36 CB CYS A 3 21.310 20.555 28.207 1.00 20.00 C ATOM 37 SG CYS A 3 20.132 19.813 27.046 1.00 20.00 S ATOM 0 HA CYS A 3 22.296 18.794 28.884 1.00 20.00 H new ATOM 0 HB2 CYS A 3 20.858 21.446 28.643 1.00 20.00 H new ATOM 0 HB3 CYS A 3 22.189 20.883 27.652 1.00 20.00 H new ATOM 42 N VAL A 4 22.241 21.425 30.945 1.00 20.00 N ATOM 43 CA VAL A 4 22.989 22.273 31.879 1.00 20.00 C ATOM 44 C VAL A 4 23.398 21.513 33.152 1.00 20.00 C ATOM 45 O VAL A 4 24.432 21.835 33.736 1.00 20.00 O ATOM 46 CB VAL A 4 22.157 23.536 32.205 1.00 20.00 C ATOM 47 CG1 VAL A 4 22.911 24.509 33.126 1.00 20.00 C ATOM 48 CG2 VAL A 4 21.763 24.300 30.927 1.00 20.00 C ATOM 0 H VAL A 4 21.283 21.749 30.810 1.00 20.00 H new ATOM 0 HA VAL A 4 23.920 22.578 31.401 1.00 20.00 H new ATOM 0 HB VAL A 4 21.264 23.175 32.715 1.00 20.00 H new ATOM 0 HG11 VAL A 4 22.286 25.379 33.326 1.00 20.00 H new ATOM 0 HG12 VAL A 4 23.149 24.010 34.065 1.00 20.00 H new ATOM 0 HG13 VAL A 4 23.833 24.828 32.641 1.00 20.00 H new ATOM 0 HG21 VAL A 4 21.180 25.181 31.195 1.00 20.00 H new ATOM 0 HG22 VAL A 4 22.663 24.609 30.396 1.00 20.00 H new ATOM 0 HG23 VAL A 4 21.167 23.652 30.285 1.00 20.00 H new ATOM 58 N SER A 5 22.639 20.481 33.550 1.00 20.00 N ATOM 59 CA SER A 5 22.957 19.597 34.669 1.00 20.00 C ATOM 60 C SER A 5 24.298 18.872 34.458 1.00 20.00 C ATOM 61 O SER A 5 25.113 18.833 35.379 1.00 20.00 O ATOM 62 CB SER A 5 21.802 18.604 34.866 1.00 20.00 C ATOM 63 OG SER A 5 21.988 17.837 36.037 1.00 20.00 O ATOM 0 H SER A 5 21.764 20.236 33.086 1.00 20.00 H new ATOM 0 HA SER A 5 23.072 20.195 35.573 1.00 20.00 H new ATOM 0 HB2 SER A 5 20.858 19.146 34.928 1.00 20.00 H new ATOM 0 HB3 SER A 5 21.734 17.944 34.001 1.00 20.00 H new ATOM 0 HG SER A 5 21.239 17.213 36.142 1.00 20.00 H new ATOM 69 N LYS A 6 24.545 18.341 33.248 1.00 20.00 N ATOM 70 CA LYS A 6 25.836 17.787 32.826 1.00 20.00 C ATOM 71 C LYS A 6 26.803 18.847 32.263 1.00 20.00 C ATOM 72 O LYS A 6 27.957 18.519 31.990 1.00 20.00 O ATOM 73 CB LYS A 6 25.602 16.671 31.795 1.00 20.00 C ATOM 74 CG LYS A 6 25.087 15.377 32.443 1.00 20.00 C ATOM 75 CD LYS A 6 25.351 14.175 31.521 1.00 20.00 C ATOM 76 CE LYS A 6 24.927 12.841 32.146 1.00 20.00 C ATOM 77 NZ LYS A 6 23.464 12.718 32.275 1.00 20.00 N ATOM 0 H LYS A 6 23.832 18.286 32.521 1.00 20.00 H new ATOM 0 HA LYS A 6 26.318 17.383 33.716 1.00 20.00 H new ATOM 0 HB2 LYS A 6 24.883 17.013 31.050 1.00 20.00 H new ATOM 0 HB3 LYS A 6 26.534 16.465 31.268 1.00 20.00 H new ATOM 0 HG2 LYS A 6 25.579 15.222 33.403 1.00 20.00 H new ATOM 0 HG3 LYS A 6 24.019 15.463 32.643 1.00 20.00 H new ATOM 0 HD2 LYS A 6 24.815 14.318 30.583 1.00 20.00 H new ATOM 0 HD3 LYS A 6 26.413 14.136 31.278 1.00 20.00 H new ATOM 0 HE2 LYS A 6 25.305 12.021 31.535 1.00 20.00 H new ATOM 0 HE3 LYS A 6 25.385 12.743 33.130 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 23.229 11.799 32.702 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 23.103 13.484 32.879 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 23.026 12.784 31.334 1.00 20.00 H new ATOM 91 N GLY A 7 26.363 20.104 32.114 1.00 20.00 N ATOM 92 CA GLY A 7 27.175 21.249 31.711 1.00 20.00 C ATOM 93 C GLY A 7 27.033 21.656 30.238 1.00 20.00 C ATOM 94 O GLY A 7 27.554 22.707 29.868 1.00 20.00 O ATOM 0 H GLY A 7 25.389 20.356 32.279 1.00 20.00 H new ATOM 0 HA2 GLY A 7 26.909 22.102 32.336 1.00 20.00 H new ATOM 0 HA3 GLY A 7 28.222 21.021 31.911 1.00 20.00 H new ATOM 98 N PHE A 8 26.323 20.871 29.414 1.00 20.00 N ATOM 99 CA PHE A 8 25.979 21.191 28.024 1.00 20.00 C ATOM 100 C PHE A 8 25.003 22.376 27.932 1.00 20.00 C ATOM 101 O PHE A 8 24.439 22.810 28.935 1.00 20.00 O ATOM 102 CB PHE A 8 25.339 19.957 27.354 1.00 20.00 C ATOM 103 CG PHE A 8 26.178 18.696 27.389 1.00 20.00 C ATOM 104 CD1 PHE A 8 27.257 18.556 26.499 1.00 20.00 C ATOM 105 CD2 PHE A 8 25.870 17.656 28.288 1.00 20.00 C ATOM 106 CE1 PHE A 8 28.009 17.367 26.489 1.00 20.00 C ATOM 107 CE2 PHE A 8 26.634 16.475 28.284 1.00 20.00 C ATOM 108 CZ PHE A 8 27.699 16.330 27.380 1.00 20.00 C ATOM 0 H PHE A 8 25.961 19.964 29.709 1.00 20.00 H new ATOM 0 HA PHE A 8 26.900 21.470 27.512 1.00 20.00 H new ATOM 0 HB2 PHE A 8 24.385 19.753 27.841 1.00 20.00 H new ATOM 0 HB3 PHE A 8 25.121 20.200 26.314 1.00 20.00 H new ATOM 0 HD1 PHE A 8 27.508 19.360 25.824 1.00 20.00 H new ATOM 0 HD2 PHE A 8 25.048 17.765 28.980 1.00 20.00 H new ATOM 0 HE1 PHE A 8 28.827 17.253 25.793 1.00 20.00 H new ATOM 0 HE2 PHE A 8 26.402 15.679 28.976 1.00 20.00 H new ATOM 0 HZ PHE A 8 28.279 15.419 27.371 1.00 20.00 H new ATOM 118 N GLY A 9 24.774 22.863 26.705 1.00 20.00 N ATOM 119 CA GLY A 9 23.784 23.896 26.390 1.00 20.00 C ATOM 120 C GLY A 9 22.731 23.437 25.375 1.00 20.00 C ATOM 121 O GLY A 9 22.593 22.247 25.093 1.00 20.00 O ATOM 0 H GLY A 9 25.287 22.540 25.885 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.284 24.202 27.309 1.00 20.00 H new ATOM 0 HA3 GLY A 9 24.297 24.774 25.999 1.00 20.00 H new ATOM 125 N CYS A 10 21.973 24.411 24.852 1.00 20.00 N ATOM 126 CA CYS A 10 20.938 24.256 23.835 1.00 20.00 C ATOM 127 C CYS A 10 21.061 25.429 22.856 1.00 20.00 C ATOM 128 O CYS A 10 20.373 26.442 22.992 1.00 20.00 O ATOM 129 CB CYS A 10 19.537 24.187 24.470 1.00 20.00 C ATOM 130 SG CYS A 10 19.246 22.783 25.579 1.00 20.00 S ATOM 0 H CYS A 10 22.076 25.382 25.148 1.00 20.00 H new ATOM 0 HA CYS A 10 21.075 23.316 23.300 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.365 25.108 25.027 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.797 24.155 23.670 1.00 20.00 H new ATOM 135 N LEU A 11 21.967 25.289 21.880 1.00 20.00 N ATOM 136 CA LEU A 11 22.203 26.262 20.812 1.00 20.00 C ATOM 137 C LEU A 11 20.981 26.340 19.885 1.00 20.00 C ATOM 138 O LEU A 11 20.187 25.399 19.852 1.00 20.00 O ATOM 139 CB LEU A 11 23.466 25.846 20.033 1.00 20.00 C ATOM 140 CG LEU A 11 24.791 26.307 20.671 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.889 26.126 22.190 1.00 20.00 C ATOM 142 CD2 LEU A 11 25.988 25.630 19.998 1.00 20.00 C ATOM 0 H LEU A 11 22.572 24.471 21.812 1.00 20.00 H new ATOM 0 HA LEU A 11 22.357 27.254 21.238 1.00 20.00 H new ATOM 0 HB2 LEU A 11 23.480 24.760 19.942 1.00 20.00 H new ATOM 0 HB3 LEU A 11 23.404 26.250 19.023 1.00 20.00 H new ATOM 0 HG LEU A 11 24.809 27.383 20.499 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.859 26.481 22.537 1.00 20.00 H new ATOM 0 HD12 LEU A 11 24.098 26.697 22.676 1.00 20.00 H new ATOM 0 HD13 LEU A 11 24.779 25.070 22.438 1.00 20.00 H new ATOM 0 HD21 LEU A 11 26.911 25.972 20.467 1.00 20.00 H new ATOM 0 HD22 LEU A 11 25.904 24.549 20.109 1.00 20.00 H new ATOM 0 HD23 LEU A 11 26.003 25.886 18.939 1.00 20.00 H new ATOM 154 N PRO A 12 20.818 27.428 19.110 1.00 20.00 N ATOM 155 CA PRO A 12 19.709 27.559 18.178 1.00 20.00 C ATOM 156 C PRO A 12 19.860 26.583 17.004 1.00 20.00 C ATOM 157 O PRO A 12 20.944 26.061 16.730 1.00 20.00 O ATOM 158 CB PRO A 12 19.716 29.025 17.737 1.00 20.00 C ATOM 159 CG PRO A 12 21.180 29.428 17.878 1.00 20.00 C ATOM 160 CD PRO A 12 21.658 28.616 19.082 1.00 20.00 C ATOM 0 HA PRO A 12 18.753 27.303 18.634 1.00 20.00 H new ATOM 0 HB2 PRO A 12 19.365 29.138 16.711 1.00 20.00 H new ATOM 0 HB3 PRO A 12 19.068 29.637 18.365 1.00 20.00 H new ATOM 0 HG2 PRO A 12 21.751 29.189 16.980 1.00 20.00 H new ATOM 0 HG3 PRO A 12 21.287 30.499 18.048 1.00 20.00 H new ATOM 0 HD2 PRO A 12 22.710 28.350 18.983 1.00 20.00 H new ATOM 0 HD3 PRO A 12 21.559 29.188 20.005 1.00 20.00 H new ATOM 168 N GLN A 13 18.746 26.366 16.298 1.00 20.00 N ATOM 169 CA GLN A 13 18.628 25.483 15.139 1.00 20.00 C ATOM 170 C GLN A 13 19.365 26.008 13.889 1.00 20.00 C ATOM 171 O GLN A 13 19.306 25.367 12.840 1.00 20.00 O ATOM 172 CB GLN A 13 17.134 25.245 14.861 1.00 20.00 C ATOM 173 CG GLN A 13 16.487 24.397 15.970 1.00 20.00 C ATOM 174 CD GLN A 13 15.045 24.019 15.633 1.00 20.00 C ATOM 175 OE1 GLN A 13 14.800 23.293 14.673 1.00 20.00 O ATOM 176 NE2 GLN A 13 14.080 24.476 16.428 1.00 20.00 N ATOM 0 H GLN A 13 17.864 26.822 16.531 1.00 20.00 H new ATOM 0 HA GLN A 13 19.121 24.540 15.375 1.00 20.00 H new ATOM 0 HB2 GLN A 13 16.619 26.203 14.785 1.00 20.00 H new ATOM 0 HB3 GLN A 13 17.016 24.743 13.901 1.00 20.00 H new ATOM 0 HG2 GLN A 13 17.073 23.491 16.122 1.00 20.00 H new ATOM 0 HG3 GLN A 13 16.507 24.951 16.908 1.00 20.00 H new ATOM 0 HE21 GLN A 13 14.312 25.077 17.218 1.00 20.00 H new ATOM 0 HE22 GLN A 13 13.108 24.225 16.247 1.00 20.00 H new ATOM 185 N SER A 14 20.083 27.136 14.004 1.00 20.00 N ATOM 186 CA SER A 14 20.893 27.771 12.969 1.00 20.00 C ATOM 187 C SER A 14 22.404 27.738 13.293 1.00 20.00 C ATOM 188 O SER A 14 23.199 28.217 12.482 1.00 20.00 O ATOM 189 CB SER A 14 20.362 29.202 12.790 1.00 20.00 C ATOM 190 OG SER A 14 20.995 29.875 11.722 1.00 20.00 O ATOM 0 H SER A 14 20.111 27.657 14.880 1.00 20.00 H new ATOM 0 HA SER A 14 20.803 27.218 12.034 1.00 20.00 H new ATOM 0 HB2 SER A 14 19.287 29.169 12.611 1.00 20.00 H new ATOM 0 HB3 SER A 14 20.515 29.763 13.712 1.00 20.00 H new ATOM 0 HG SER A 14 21.925 29.574 11.651 1.00 20.00 H new ATOM 196 N ASP A 15 22.814 27.171 14.444 1.00 20.00 N ATOM 197 CA ASP A 15 24.197 27.194 14.934 1.00 20.00 C ATOM 198 C ASP A 15 24.693 25.843 15.491 1.00 20.00 C ATOM 199 O ASP A 15 25.851 25.760 15.902 1.00 20.00 O ATOM 200 CB ASP A 15 24.318 28.315 15.981 1.00 20.00 C ATOM 201 CG ASP A 15 25.764 28.721 16.274 1.00 20.00 C ATOM 202 OD1 ASP A 15 26.444 29.161 15.321 1.00 20.00 O ATOM 203 OD2 ASP A 15 26.163 28.621 17.456 1.00 20.00 O ATOM 0 H ASP A 15 22.177 26.676 15.068 1.00 20.00 H new ATOM 0 HA ASP A 15 24.849 27.390 14.083 1.00 20.00 H new ATOM 0 HB2 ASP A 15 23.767 29.188 15.632 1.00 20.00 H new ATOM 0 HB3 ASP A 15 23.845 27.989 16.907 1.00 20.00 H new ATOM 208 N CYS A 16 23.863 24.786 15.487 1.00 20.00 N ATOM 209 CA CYS A 16 24.213 23.465 16.007 1.00 20.00 C ATOM 210 C CYS A 16 24.324 22.439 14.862 1.00 20.00 C ATOM 211 O CYS A 16 23.292 22.077 14.291 1.00 20.00 O ATOM 212 CB CYS A 16 23.178 23.015 17.044 1.00 20.00 C ATOM 213 SG CYS A 16 23.674 21.484 17.881 1.00 20.00 S ATOM 0 H CYS A 16 22.915 24.833 15.114 1.00 20.00 H new ATOM 0 HA CYS A 16 25.186 23.529 16.494 1.00 20.00 H new ATOM 0 HB2 CYS A 16 23.039 23.804 17.784 1.00 20.00 H new ATOM 0 HB3 CYS A 16 22.216 22.865 16.554 1.00 20.00 H new ATOM 218 N PRO A 17 25.531 21.941 14.519 1.00 20.00 N ATOM 219 CA PRO A 17 25.709 20.954 13.456 1.00 20.00 C ATOM 220 C PRO A 17 25.129 19.592 13.863 1.00 20.00 C ATOM 221 O PRO A 17 24.970 19.307 15.050 1.00 20.00 O ATOM 222 CB PRO A 17 27.219 20.887 13.211 1.00 20.00 C ATOM 223 CG PRO A 17 27.810 21.231 14.575 1.00 20.00 C ATOM 224 CD PRO A 17 26.813 22.241 15.142 1.00 20.00 C ATOM 0 HA PRO A 17 25.177 21.233 12.546 1.00 20.00 H new ATOM 0 HB2 PRO A 17 27.529 19.897 12.876 1.00 20.00 H new ATOM 0 HB3 PRO A 17 27.534 21.596 12.445 1.00 20.00 H new ATOM 0 HG2 PRO A 17 27.896 20.350 15.211 1.00 20.00 H new ATOM 0 HG3 PRO A 17 28.809 21.658 14.485 1.00 20.00 H new ATOM 0 HD2 PRO A 17 26.748 22.156 16.227 1.00 20.00 H new ATOM 0 HD3 PRO A 17 27.124 23.262 14.920 1.00 20.00 H new ATOM 232 N GLN A 18 24.830 18.745 12.868 1.00 20.00 N ATOM 233 CA GLN A 18 24.110 17.481 13.036 1.00 20.00 C ATOM 234 C GLN A 18 24.845 16.470 13.932 1.00 20.00 C ATOM 235 O GLN A 18 24.199 15.601 14.515 1.00 20.00 O ATOM 236 CB GLN A 18 23.843 16.848 11.656 1.00 20.00 C ATOM 237 CG GLN A 18 23.001 17.718 10.705 1.00 20.00 C ATOM 238 CD GLN A 18 21.639 18.095 11.292 1.00 20.00 C ATOM 239 OE1 GLN A 18 21.407 19.249 11.640 1.00 20.00 O ATOM 240 NE2 GLN A 18 20.731 17.128 11.412 1.00 20.00 N ATOM 0 H GLN A 18 25.091 18.928 11.899 1.00 20.00 H new ATOM 0 HA GLN A 18 23.173 17.722 13.539 1.00 20.00 H new ATOM 0 HB2 GLN A 18 24.799 16.631 11.179 1.00 20.00 H new ATOM 0 HB3 GLN A 18 23.335 15.894 11.800 1.00 20.00 H new ATOM 0 HG2 GLN A 18 23.553 18.627 10.468 1.00 20.00 H new ATOM 0 HG3 GLN A 18 22.851 17.182 9.767 1.00 20.00 H new ATOM 0 HE21 GLN A 18 20.955 16.179 11.113 1.00 20.00 H new ATOM 0 HE22 GLN A 18 19.812 17.337 11.802 1.00 20.00 H new ATOM 249 N GLU A 19 26.174 16.586 14.052 1.00 20.00 N ATOM 250 CA GLU A 19 27.030 15.707 14.843 1.00 20.00 C ATOM 251 C GLU A 19 27.065 16.109 16.325 1.00 20.00 C ATOM 252 O GLU A 19 27.223 15.236 17.177 1.00 20.00 O ATOM 253 CB GLU A 19 28.453 15.749 14.267 1.00 20.00 C ATOM 254 CG GLU A 19 28.531 15.179 12.844 1.00 20.00 C ATOM 255 CD GLU A 19 29.939 15.337 12.271 1.00 20.00 C ATOM 256 OE1 GLU A 19 30.761 14.417 12.477 1.00 20.00 O ATOM 257 OE2 GLU A 19 30.183 16.387 11.637 1.00 20.00 O ATOM 0 H GLU A 19 26.697 17.324 13.581 1.00 20.00 H new ATOM 0 HA GLU A 19 26.619 14.699 14.789 1.00 20.00 H new ATOM 0 HB2 GLU A 19 28.809 16.779 14.262 1.00 20.00 H new ATOM 0 HB3 GLU A 19 29.121 15.185 14.918 1.00 20.00 H new ATOM 0 HG2 GLU A 19 28.254 14.125 12.854 1.00 20.00 H new ATOM 0 HG3 GLU A 19 27.813 15.691 12.203 1.00 20.00 H new ATOM 264 N ALA A 20 26.922 17.407 16.638 1.00 20.00 N ATOM 265 CA ALA A 20 26.903 17.938 18.000 1.00 20.00 C ATOM 266 C ALA A 20 25.523 17.819 18.672 1.00 20.00 C ATOM 267 O ALA A 20 25.427 18.004 19.884 1.00 20.00 O ATOM 268 CB ALA A 20 27.356 19.401 17.968 1.00 20.00 C ATOM 0 H ALA A 20 26.814 18.131 15.928 1.00 20.00 H new ATOM 0 HA ALA A 20 27.587 17.339 18.601 1.00 20.00 H new ATOM 0 HB1 ALA A 20 27.346 19.807 18.979 1.00 20.00 H new ATOM 0 HB2 ALA A 20 28.366 19.460 17.564 1.00 20.00 H new ATOM 0 HB3 ALA A 20 26.679 19.978 17.338 1.00 20.00 H new ATOM 274 N ARG A 21 24.468 17.497 17.909 1.00 20.00 N ATOM 275 CA ARG A 21 23.125 17.210 18.404 1.00 20.00 C ATOM 276 C ARG A 21 23.130 15.856 19.119 1.00 20.00 C ATOM 277 O ARG A 21 23.260 14.817 18.470 1.00 20.00 O ATOM 278 CB ARG A 21 22.127 17.228 17.232 1.00 20.00 C ATOM 279 CG ARG A 21 21.913 18.652 16.705 1.00 20.00 C ATOM 280 CD ARG A 21 20.977 18.682 15.498 1.00 20.00 C ATOM 281 NE ARG A 21 21.050 19.993 14.837 1.00 20.00 N ATOM 282 CZ ARG A 21 20.053 20.651 14.229 1.00 20.00 C ATOM 283 NH1 ARG A 21 18.814 20.162 14.173 1.00 20.00 N ATOM 284 NH2 ARG A 21 20.300 21.832 13.662 1.00 20.00 N ATOM 0 H ARG A 21 24.535 17.428 16.894 1.00 20.00 H new ATOM 0 HA ARG A 21 22.815 17.972 19.119 1.00 20.00 H new ATOM 0 HB2 ARG A 21 22.496 16.592 16.428 1.00 20.00 H new ATOM 0 HB3 ARG A 21 21.174 16.811 17.557 1.00 20.00 H new ATOM 0 HG2 ARG A 21 21.500 19.274 17.499 1.00 20.00 H new ATOM 0 HG3 ARG A 21 22.875 19.084 16.429 1.00 20.00 H new ATOM 0 HD2 ARG A 21 21.251 17.895 14.795 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.954 18.482 15.816 1.00 20.00 H new ATOM 0 HE ARG A 21 21.960 20.453 14.842 1.00 20.00 H new ATOM 0 HH11 ARG A 21 18.602 19.261 14.601 1.00 20.00 H new ATOM 0 HH12 ARG A 21 18.079 20.689 13.702 1.00 20.00 H new ATOM 0 HH21 ARG A 21 21.240 22.226 13.694 1.00 20.00 H new ATOM 0 HH22 ARG A 21 19.549 22.341 13.197 1.00 20.00 H new ATOM 298 N LEU A 22 23.015 15.870 20.454 1.00 20.00 N ATOM 299 CA LEU A 22 23.019 14.675 21.282 1.00 20.00 C ATOM 300 C LEU A 22 21.633 14.024 21.308 1.00 20.00 C ATOM 301 O LEU A 22 20.617 14.662 21.028 1.00 20.00 O ATOM 302 CB LEU A 22 23.506 15.040 22.696 1.00 20.00 C ATOM 303 CG LEU A 22 24.935 15.620 22.742 1.00 20.00 C ATOM 304 CD1 LEU A 22 25.302 15.957 24.187 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.989 14.652 22.182 1.00 20.00 C ATOM 0 H LEU A 22 22.915 16.732 20.990 1.00 20.00 H new ATOM 0 HA LEU A 22 23.704 13.941 20.858 1.00 20.00 H new ATOM 0 HB2 LEU A 22 22.817 15.765 23.129 1.00 20.00 H new ATOM 0 HB3 LEU A 22 23.467 14.149 23.323 1.00 20.00 H new ATOM 0 HG LEU A 22 24.935 16.512 22.116 1.00 20.00 H new ATOM 0 HD11 LEU A 22 26.312 16.367 24.220 1.00 20.00 H new ATOM 0 HD12 LEU A 22 24.599 16.692 24.579 1.00 20.00 H new ATOM 0 HD13 LEU A 22 25.258 15.053 24.794 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.975 15.114 22.240 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.985 13.732 22.766 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.756 14.423 21.142 1.00 20.00 H new ATOM 317 N SER A 23 21.606 12.735 21.665 1.00 20.00 N ATOM 318 CA SER A 23 20.407 11.896 21.683 1.00 20.00 C ATOM 319 C SER A 23 19.504 12.155 22.905 1.00 20.00 C ATOM 320 O SER A 23 18.475 11.496 23.056 1.00 20.00 O ATOM 321 CB SER A 23 20.846 10.427 21.610 1.00 20.00 C ATOM 322 OG SER A 23 19.751 9.591 21.299 1.00 20.00 O ATOM 0 H SER A 23 22.445 12.234 21.958 1.00 20.00 H new ATOM 0 HA SER A 23 19.794 12.151 20.818 1.00 20.00 H new ATOM 0 HB2 SER A 23 21.623 10.312 20.854 1.00 20.00 H new ATOM 0 HB3 SER A 23 21.281 10.125 22.563 1.00 20.00 H new ATOM 0 HG SER A 23 18.925 9.992 21.642 1.00 20.00 H new ATOM 328 N TYR A 24 19.887 13.101 23.775 1.00 20.00 N ATOM 329 CA TYR A 24 19.251 13.389 25.055 1.00 20.00 C ATOM 330 C TYR A 24 19.363 14.878 25.406 1.00 20.00 C ATOM 331 O TYR A 24 20.096 15.623 24.754 1.00 20.00 O ATOM 332 CB TYR A 24 19.902 12.507 26.134 1.00 20.00 C ATOM 333 CG TYR A 24 21.336 12.855 26.514 1.00 20.00 C ATOM 334 CD1 TYR A 24 21.611 13.319 27.816 1.00 20.00 C ATOM 335 CD2 TYR A 24 22.399 12.690 25.596 1.00 20.00 C ATOM 336 CE1 TYR A 24 22.933 13.584 28.212 1.00 20.00 C ATOM 337 CE2 TYR A 24 23.723 12.932 25.994 1.00 20.00 C ATOM 338 CZ TYR A 24 23.997 13.371 27.309 1.00 20.00 C ATOM 339 OH TYR A 24 25.282 13.585 27.705 1.00 20.00 O ATOM 0 H TYR A 24 20.685 13.709 23.591 1.00 20.00 H new ATOM 0 HA TYR A 24 18.187 13.161 24.995 1.00 20.00 H new ATOM 0 HB2 TYR A 24 19.288 12.557 27.033 1.00 20.00 H new ATOM 0 HB3 TYR A 24 19.880 11.473 25.790 1.00 20.00 H new ATOM 0 HD1 TYR A 24 20.801 13.472 28.514 1.00 20.00 H new ATOM 0 HD2 TYR A 24 22.191 12.376 24.584 1.00 20.00 H new ATOM 0 HE1 TYR A 24 23.135 13.951 29.208 1.00 20.00 H new ATOM 0 HE2 TYR A 24 24.533 12.783 25.295 1.00 20.00 H new ATOM 0 HH TYR A 24 25.436 14.547 27.809 1.00 20.00 H new ATOM 349 N GLY A 25 18.639 15.297 26.453 1.00 20.00 N ATOM 350 CA GLY A 25 18.652 16.660 26.967 1.00 20.00 C ATOM 351 C GLY A 25 17.367 17.033 27.708 1.00 20.00 C ATOM 352 O GLY A 25 16.380 16.297 27.671 1.00 20.00 O ATOM 0 H GLY A 25 18.016 14.679 26.973 1.00 20.00 H new ATOM 0 HA2 GLY A 25 19.501 16.780 27.640 1.00 20.00 H new ATOM 0 HA3 GLY A 25 18.801 17.353 26.139 1.00 20.00 H new ATOM 356 N GLY A 26 17.389 18.208 28.353 1.00 20.00 N ATOM 357 CA GLY A 26 16.257 18.781 29.073 1.00 20.00 C ATOM 358 C GLY A 26 15.458 19.789 28.243 1.00 20.00 C ATOM 359 O GLY A 26 14.319 20.079 28.602 1.00 20.00 O ATOM 0 H GLY A 26 18.221 18.798 28.385 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.594 17.977 29.392 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.620 19.272 29.976 1.00 20.00 H new ATOM 363 N CYS A 27 16.021 20.289 27.132 1.00 20.00 N ATOM 364 CA CYS A 27 15.298 21.061 26.124 1.00 20.00 C ATOM 365 C CYS A 27 14.371 20.147 25.305 1.00 20.00 C ATOM 366 O CYS A 27 14.363 18.926 25.480 1.00 20.00 O ATOM 367 CB CYS A 27 16.305 21.820 25.246 1.00 20.00 C ATOM 368 SG CYS A 27 17.317 22.982 26.212 1.00 20.00 S ATOM 0 H CYS A 27 17.009 20.163 26.910 1.00 20.00 H new ATOM 0 HA CYS A 27 14.657 21.797 26.609 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.956 21.106 24.742 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.769 22.366 24.470 1.00 20.00 H new ATOM 373 N SER A 28 13.578 20.750 24.413 1.00 20.00 N ATOM 374 CA SER A 28 12.501 20.095 23.669 1.00 20.00 C ATOM 375 C SER A 28 12.636 20.313 22.151 1.00 20.00 C ATOM 376 O SER A 28 11.738 19.942 21.394 1.00 20.00 O ATOM 377 CB SER A 28 11.159 20.580 24.233 1.00 20.00 C ATOM 378 OG SER A 28 10.104 19.718 23.863 1.00 20.00 O ATOM 0 H SER A 28 13.673 21.739 24.183 1.00 20.00 H new ATOM 0 HA SER A 28 12.562 19.015 23.800 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.219 20.639 25.320 1.00 20.00 H new ATOM 0 HB3 SER A 28 10.953 21.587 23.870 1.00 20.00 H new ATOM 0 HG SER A 28 10.194 19.478 22.917 1.00 20.00 H new ATOM 384 N THR A 29 13.766 20.888 21.706 1.00 20.00 N ATOM 385 CA THR A 29 14.106 21.106 20.302 1.00 20.00 C ATOM 386 C THR A 29 15.482 20.504 20.013 1.00 20.00 C ATOM 387 O THR A 29 15.576 19.553 19.240 1.00 20.00 O ATOM 388 CB THR A 29 14.019 22.602 19.933 1.00 20.00 C ATOM 389 OG1 THR A 29 14.809 23.405 20.788 1.00 20.00 O ATOM 390 CG2 THR A 29 12.577 23.111 20.004 1.00 20.00 C ATOM 0 H THR A 29 14.489 21.223 22.342 1.00 20.00 H new ATOM 0 HA THR A 29 13.379 20.598 19.668 1.00 20.00 H new ATOM 0 HB THR A 29 14.394 22.681 18.913 1.00 20.00 H new ATOM 0 HG1 THR A 29 14.729 24.344 20.521 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.551 24.168 19.738 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.957 22.546 19.308 1.00 20.00 H new ATOM 0 HG23 THR A 29 12.195 22.982 21.017 1.00 20.00 H new ATOM 398 N VAL A 30 16.534 21.041 20.645 1.00 20.00 N ATOM 399 CA VAL A 30 17.929 20.618 20.504 1.00 20.00 C ATOM 400 C VAL A 30 18.681 20.824 21.828 1.00 20.00 C ATOM 401 O VAL A 30 18.301 21.659 22.647 1.00 20.00 O ATOM 402 CB VAL A 30 18.642 21.367 19.347 1.00 20.00 C ATOM 403 CG1 VAL A 30 18.244 20.830 17.964 1.00 20.00 C ATOM 404 CG2 VAL A 30 18.413 22.886 19.375 1.00 20.00 C ATOM 0 H VAL A 30 16.428 21.818 21.298 1.00 20.00 H new ATOM 0 HA VAL A 30 17.933 19.557 20.255 1.00 20.00 H new ATOM 0 HB VAL A 30 19.702 21.176 19.514 1.00 20.00 H new ATOM 0 HG11 VAL A 30 18.771 21.389 17.191 1.00 20.00 H new ATOM 0 HG12 VAL A 30 18.509 19.775 17.893 1.00 20.00 H new ATOM 0 HG13 VAL A 30 17.169 20.944 17.825 1.00 20.00 H new ATOM 0 HG21 VAL A 30 18.939 23.349 18.540 1.00 20.00 H new ATOM 0 HG22 VAL A 30 17.346 23.095 19.293 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.791 23.294 20.312 1.00 20.00 H new ATOM 414 N CYS A 31 19.774 20.070 22.003 1.00 20.00 N ATOM 415 CA CYS A 31 20.678 20.078 23.147 1.00 20.00 C ATOM 416 C CYS A 31 22.096 19.890 22.601 1.00 20.00 C ATOM 417 O CYS A 31 22.604 18.769 22.523 1.00 20.00 O ATOM 418 CB CYS A 31 20.271 18.968 24.128 1.00 20.00 C ATOM 419 SG CYS A 31 21.251 18.827 25.656 1.00 20.00 S ATOM 0 H CYS A 31 20.065 19.394 21.297 1.00 20.00 H new ATOM 0 HA CYS A 31 20.633 21.016 23.701 1.00 20.00 H new ATOM 0 HB2 CYS A 31 19.229 19.125 24.406 1.00 20.00 H new ATOM 0 HB3 CYS A 31 20.321 18.014 23.603 1.00 20.00 H new ATOM 424 N CYS A 32 22.699 20.998 22.149 1.00 20.00 N ATOM 425 CA CYS A 32 23.984 20.982 21.465 1.00 20.00 C ATOM 426 C CYS A 32 25.139 20.708 22.438 1.00 20.00 C ATOM 427 O CYS A 32 25.063 21.057 23.617 1.00 20.00 O ATOM 428 CB CYS A 32 24.191 22.307 20.717 1.00 20.00 C ATOM 429 SG CYS A 32 25.122 22.088 19.181 1.00 20.00 S ATOM 0 H CYS A 32 22.301 21.931 22.252 1.00 20.00 H new ATOM 0 HA CYS A 32 23.979 20.167 20.742 1.00 20.00 H new ATOM 0 HB2 CYS A 32 23.221 22.750 20.492 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.719 23.008 21.363 1.00 20.00 H new ATOM 434 N ASP A 33 26.226 20.123 21.919 1.00 20.00 N ATOM 435 CA ASP A 33 27.448 19.839 22.658 1.00 20.00 C ATOM 436 C ASP A 33 28.520 20.875 22.320 1.00 20.00 C ATOM 437 O ASP A 33 29.145 20.834 21.262 1.00 20.00 O ATOM 438 CB ASP A 33 27.879 18.380 22.434 1.00 20.00 C ATOM 439 CG ASP A 33 29.259 18.010 22.997 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.781 18.745 23.865 1.00 20.00 O ATOM 441 OD2 ASP A 33 29.777 16.957 22.567 1.00 20.00 O ATOM 0 H ASP A 33 26.274 19.828 20.944 1.00 20.00 H new ATOM 0 HA ASP A 33 27.274 19.932 23.730 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.133 17.725 22.885 1.00 20.00 H new ATOM 0 HB3 ASP A 33 27.876 18.178 21.363 1.00 20.00 H new ATOM 446 N LEU A 34 28.719 21.784 23.278 1.00 20.00 N ATOM 447 CA LEU A 34 29.785 22.765 23.389 1.00 20.00 C ATOM 448 C LEU A 34 30.690 22.504 24.608 1.00 20.00 C ATOM 449 O LEU A 34 31.635 23.256 24.848 1.00 20.00 O ATOM 450 CB LEU A 34 29.175 24.172 23.401 1.00 20.00 C ATOM 451 CG LEU A 34 28.123 24.463 24.497 1.00 20.00 C ATOM 452 CD1 LEU A 34 28.069 25.974 24.767 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.730 23.946 24.118 1.00 20.00 C ATOM 0 H LEU A 34 28.074 21.852 24.065 1.00 20.00 H new ATOM 0 HA LEU A 34 30.438 22.678 22.521 1.00 20.00 H new ATOM 0 HB2 LEU A 34 29.985 24.893 23.507 1.00 20.00 H new ATOM 0 HB3 LEU A 34 28.713 24.351 22.430 1.00 20.00 H new ATOM 0 HG LEU A 34 28.428 23.933 25.399 1.00 20.00 H new ATOM 0 HD11 LEU A 34 27.328 26.179 25.539 1.00 20.00 H new ATOM 0 HD12 LEU A 34 29.047 26.319 25.102 1.00 20.00 H new ATOM 0 HD13 LEU A 34 27.794 26.498 23.851 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.027 24.174 24.919 1.00 20.00 H new ATOM 0 HD22 LEU A 34 26.401 24.429 23.198 1.00 20.00 H new ATOM 0 HD23 LEU A 34 26.771 22.867 23.967 1.00 20.00 H new