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 64:sc= 0.356 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 23 SER OG : rot -42:sc= 0.305 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -32:sc= 0.191 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 19.333 18.366 30.188 1.00 20.00 N ATOM 33 CA CYS A 3 20.502 19.109 29.726 1.00 20.00 C ATOM 34 C CYS A 3 21.055 20.049 30.801 1.00 20.00 C ATOM 35 O CYS A 3 22.270 20.152 30.930 1.00 20.00 O ATOM 36 CB CYS A 3 20.160 19.907 28.461 1.00 20.00 C ATOM 37 SG CYS A 3 19.952 18.903 26.965 1.00 20.00 S ATOM 0 HA CYS A 3 21.277 18.377 29.499 1.00 20.00 H new ATOM 0 HB2 CYS A 3 19.241 20.466 28.638 1.00 20.00 H new ATOM 0 HB3 CYS A 3 20.949 20.638 28.285 1.00 20.00 H new ATOM 42 N VAL A 4 20.192 20.712 31.580 1.00 20.00 N ATOM 43 CA VAL A 4 20.589 21.610 32.668 1.00 20.00 C ATOM 44 C VAL A 4 21.256 20.820 33.799 1.00 20.00 C ATOM 45 O VAL A 4 22.260 21.282 34.337 1.00 20.00 O ATOM 46 CB VAL A 4 19.372 22.393 33.191 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.730 23.287 34.385 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.756 23.276 32.091 1.00 20.00 C ATOM 0 H VAL A 4 19.181 20.637 31.469 1.00 20.00 H new ATOM 0 HA VAL A 4 21.313 22.326 32.280 1.00 20.00 H new ATOM 0 HB VAL A 4 18.649 21.643 33.511 1.00 20.00 H new ATOM 0 HG11 VAL A 4 18.840 23.820 34.720 1.00 20.00 H new ATOM 0 HG12 VAL A 4 20.112 22.671 35.199 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.492 24.006 34.085 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.899 23.815 32.495 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.500 23.990 31.738 1.00 20.00 H new ATOM 0 HG23 VAL A 4 18.432 22.649 31.260 1.00 20.00 H new ATOM 58 N SER A 5 20.735 19.630 34.132 1.00 20.00 N ATOM 59 CA SER A 5 21.337 18.707 35.094 1.00 20.00 C ATOM 60 C SER A 5 22.778 18.361 34.697 1.00 20.00 C ATOM 61 O SER A 5 23.678 18.441 35.531 1.00 20.00 O ATOM 62 CB SER A 5 20.490 17.437 35.195 1.00 20.00 C ATOM 63 OG SER A 5 21.010 16.584 36.189 1.00 20.00 O ATOM 0 H SER A 5 19.866 19.279 33.730 1.00 20.00 H new ATOM 0 HA SER A 5 21.367 19.194 36.069 1.00 20.00 H new ATOM 0 HB2 SER A 5 19.458 17.697 35.432 1.00 20.00 H new ATOM 0 HB3 SER A 5 20.477 16.922 34.234 1.00 20.00 H new ATOM 0 HG SER A 5 20.460 15.775 36.246 1.00 20.00 H new ATOM 69 N LYS A 6 22.989 18.006 33.421 1.00 20.00 N ATOM 70 CA LYS A 6 24.279 17.677 32.818 1.00 20.00 C ATOM 71 C LYS A 6 25.181 18.906 32.581 1.00 20.00 C ATOM 72 O LYS A 6 26.321 18.728 32.156 1.00 20.00 O ATOM 73 CB LYS A 6 24.012 16.928 31.501 1.00 20.00 C ATOM 74 CG LYS A 6 23.433 15.513 31.689 1.00 20.00 C ATOM 75 CD LYS A 6 24.497 14.460 32.036 1.00 20.00 C ATOM 76 CE LYS A 6 25.312 14.070 30.802 1.00 20.00 C ATOM 77 NZ LYS A 6 26.361 13.098 31.128 1.00 20.00 N ATOM 0 H LYS A 6 22.222 17.939 32.752 1.00 20.00 H new ATOM 0 HA LYS A 6 24.832 17.050 33.518 1.00 20.00 H new ATOM 0 HB2 LYS A 6 23.321 17.514 30.896 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.944 16.856 30.941 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.684 15.537 32.481 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.921 15.214 30.775 1.00 20.00 H new ATOM 0 HD2 LYS A 6 25.162 14.851 32.806 1.00 20.00 H new ATOM 0 HD3 LYS A 6 24.015 13.575 32.451 1.00 20.00 H new ATOM 0 HE2 LYS A 6 24.649 13.649 30.046 1.00 20.00 H new ATOM 0 HE3 LYS A 6 25.765 14.962 30.368 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 26.892 12.858 30.266 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 27.009 13.509 31.831 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 25.927 12.237 31.518 1.00 20.00 H new ATOM 91 N GLY A 7 24.708 20.132 32.856 1.00 20.00 N ATOM 92 CA GLY A 7 25.481 21.370 32.773 1.00 20.00 C ATOM 93 C GLY A 7 25.558 21.996 31.373 1.00 20.00 C ATOM 94 O GLY A 7 26.202 23.035 31.222 1.00 20.00 O ATOM 0 H GLY A 7 23.744 20.288 33.152 1.00 20.00 H new ATOM 0 HA2 GLY A 7 25.046 22.099 33.457 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.494 21.172 33.122 1.00 20.00 H new ATOM 98 N PHE A 8 24.924 21.387 30.360 1.00 20.00 N ATOM 99 CA PHE A 8 24.877 21.892 28.990 1.00 20.00 C ATOM 100 C PHE A 8 23.975 23.125 28.855 1.00 20.00 C ATOM 101 O PHE A 8 23.150 23.423 29.723 1.00 20.00 O ATOM 102 CB PHE A 8 24.381 20.785 28.048 1.00 20.00 C ATOM 103 CG PHE A 8 25.251 19.546 28.003 1.00 20.00 C ATOM 104 CD1 PHE A 8 26.581 19.631 27.546 1.00 20.00 C ATOM 105 CD2 PHE A 8 24.718 18.298 28.373 1.00 20.00 C ATOM 106 CE1 PHE A 8 27.377 18.473 27.472 1.00 20.00 C ATOM 107 CE2 PHE A 8 25.505 17.139 28.273 1.00 20.00 C ATOM 108 CZ PHE A 8 26.834 17.227 27.830 1.00 20.00 C ATOM 0 H PHE A 8 24.419 20.509 30.479 1.00 20.00 H new ATOM 0 HA PHE A 8 25.888 22.194 28.718 1.00 20.00 H new ATOM 0 HB2 PHE A 8 23.375 20.494 28.352 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.304 21.193 27.040 1.00 20.00 H new ATOM 0 HD1 PHE A 8 26.990 20.586 27.252 1.00 20.00 H new ATOM 0 HD2 PHE A 8 23.702 18.231 28.734 1.00 20.00 H new ATOM 0 HE1 PHE A 8 28.403 18.541 27.141 1.00 20.00 H new ATOM 0 HE2 PHE A 8 25.087 16.179 28.537 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.440 16.336 27.764 1.00 20.00 H new ATOM 118 N GLY A 9 24.127 23.809 27.715 1.00 20.00 N ATOM 119 CA GLY A 9 23.367 24.982 27.311 1.00 20.00 C ATOM 120 C GLY A 9 22.224 24.619 26.366 1.00 20.00 C ATOM 121 O GLY A 9 21.741 23.485 26.353 1.00 20.00 O ATOM 0 H GLY A 9 24.821 23.539 27.018 1.00 20.00 H new ATOM 0 HA2 GLY A 9 22.965 25.477 28.195 1.00 20.00 H new ATOM 0 HA3 GLY A 9 24.031 25.695 26.822 1.00 20.00 H new ATOM 125 N CYS A 10 21.769 25.618 25.605 1.00 20.00 N ATOM 126 CA CYS A 10 20.650 25.503 24.682 1.00 20.00 C ATOM 127 C CYS A 10 20.902 26.423 23.483 1.00 20.00 C ATOM 128 O CYS A 10 21.013 27.637 23.650 1.00 20.00 O ATOM 129 CB CYS A 10 19.358 25.857 25.421 1.00 20.00 C ATOM 130 SG CYS A 10 17.867 25.141 24.692 1.00 20.00 S ATOM 0 H CYS A 10 22.183 26.550 25.618 1.00 20.00 H new ATOM 0 HA CYS A 10 20.550 24.484 24.308 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.440 25.522 26.455 1.00 20.00 H new ATOM 0 HB3 CYS A 10 19.252 26.942 25.445 1.00 20.00 H new ATOM 135 N LEU A 11 21.039 25.837 22.288 1.00 20.00 N ATOM 136 CA LEU A 11 21.377 26.522 21.038 1.00 20.00 C ATOM 137 C LEU A 11 20.162 26.524 20.093 1.00 20.00 C ATOM 138 O LEU A 11 19.281 25.677 20.243 1.00 20.00 O ATOM 139 CB LEU A 11 22.576 25.808 20.383 1.00 20.00 C ATOM 140 CG LEU A 11 23.963 26.204 20.905 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.196 25.963 22.394 1.00 20.00 C ATOM 142 CD2 LEU A 11 25.057 25.493 20.105 1.00 20.00 C ATOM 0 H LEU A 11 20.912 24.833 22.162 1.00 20.00 H new ATOM 0 HA LEU A 11 21.647 27.558 21.245 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.452 24.734 20.519 1.00 20.00 H new ATOM 0 HB3 LEU A 11 22.545 25.999 19.310 1.00 20.00 H new ATOM 0 HG LEU A 11 24.008 27.284 20.767 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.206 26.276 22.660 1.00 20.00 H new ATOM 0 HD12 LEU A 11 23.473 26.538 22.973 1.00 20.00 H new ATOM 0 HD13 LEU A 11 24.076 24.902 22.614 1.00 20.00 H new ATOM 0 HD21 LEU A 11 26.035 25.784 20.488 1.00 20.00 H new ATOM 0 HD22 LEU A 11 24.936 24.414 20.202 1.00 20.00 H new ATOM 0 HD23 LEU A 11 24.980 25.773 19.054 1.00 20.00 H new ATOM 154 N PRO A 12 20.106 27.437 19.103 1.00 20.00 N ATOM 155 CA PRO A 12 19.025 27.492 18.127 1.00 20.00 C ATOM 156 C PRO A 12 19.120 26.347 17.109 1.00 20.00 C ATOM 157 O PRO A 12 20.132 25.648 17.012 1.00 20.00 O ATOM 158 CB PRO A 12 19.150 28.868 17.464 1.00 20.00 C ATOM 159 CG PRO A 12 20.647 29.143 17.535 1.00 20.00 C ATOM 160 CD PRO A 12 21.051 28.514 18.866 1.00 20.00 C ATOM 0 HA PRO A 12 18.049 27.366 18.597 1.00 20.00 H new ATOM 0 HB2 PRO A 12 18.790 28.855 16.435 1.00 20.00 H new ATOM 0 HB3 PRO A 12 18.574 29.626 17.994 1.00 20.00 H new ATOM 0 HG2 PRO A 12 21.180 28.692 16.698 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.862 30.211 17.512 1.00 20.00 H new ATOM 0 HD2 PRO A 12 22.072 28.135 18.824 1.00 20.00 H new ATOM 0 HD3 PRO A 12 21.016 29.248 19.671 1.00 20.00 H new ATOM 168 N GLN A 13 18.042 26.179 16.335 1.00 20.00 N ATOM 169 CA GLN A 13 17.850 25.106 15.358 1.00 20.00 C ATOM 170 C GLN A 13 18.788 25.203 14.139 1.00 20.00 C ATOM 171 O GLN A 13 18.840 24.260 13.348 1.00 20.00 O ATOM 172 CB GLN A 13 16.377 25.099 14.902 1.00 20.00 C ATOM 173 CG GLN A 13 15.390 24.832 16.054 1.00 20.00 C ATOM 174 CD GLN A 13 13.941 24.868 15.570 1.00 20.00 C ATOM 175 OE1 GLN A 13 13.475 23.946 14.907 1.00 20.00 O ATOM 176 NE2 GLN A 13 13.203 25.925 15.907 1.00 20.00 N ATOM 0 H GLN A 13 17.246 26.816 16.376 1.00 20.00 H new ATOM 0 HA GLN A 13 18.105 24.170 15.854 1.00 20.00 H new ATOM 0 HB2 GLN A 13 16.140 26.059 14.444 1.00 20.00 H new ATOM 0 HB3 GLN A 13 16.244 24.337 14.134 1.00 20.00 H new ATOM 0 HG2 GLN A 13 15.602 23.860 16.498 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.532 25.578 16.836 1.00 20.00 H new ATOM 0 HE21 GLN A 13 13.613 26.678 16.459 1.00 20.00 H new ATOM 0 HE22 GLN A 13 12.228 25.981 15.613 1.00 20.00 H new ATOM 185 N SER A 14 19.535 26.309 13.994 1.00 20.00 N ATOM 186 CA SER A 14 20.431 26.588 12.872 1.00 20.00 C ATOM 187 C SER A 14 21.920 26.475 13.232 1.00 20.00 C ATOM 188 O SER A 14 22.720 26.154 12.355 1.00 20.00 O ATOM 189 CB SER A 14 20.121 27.986 12.319 1.00 20.00 C ATOM 190 OG SER A 14 20.261 28.992 13.299 1.00 20.00 O ATOM 0 H SER A 14 19.528 27.060 14.685 1.00 20.00 H new ATOM 0 HA SER A 14 20.248 25.825 12.115 1.00 20.00 H new ATOM 0 HB2 SER A 14 20.788 28.200 11.484 1.00 20.00 H new ATOM 0 HB3 SER A 14 19.104 28.002 11.927 1.00 20.00 H new ATOM 0 HG SER A 14 21.197 29.041 13.587 1.00 20.00 H new ATOM 196 N ASP A 15 22.304 26.747 14.490 1.00 20.00 N ATOM 197 CA ASP A 15 23.707 26.811 14.906 1.00 20.00 C ATOM 198 C ASP A 15 24.229 25.462 15.408 1.00 20.00 C ATOM 199 O ASP A 15 25.432 25.224 15.326 1.00 20.00 O ATOM 200 CB ASP A 15 23.891 27.877 16.000 1.00 20.00 C ATOM 201 CG ASP A 15 23.766 29.320 15.484 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.683 30.107 15.807 1.00 20.00 O ATOM 203 OD2 ASP A 15 22.777 29.636 14.785 1.00 20.00 O ATOM 0 H ASP A 15 21.645 26.929 15.247 1.00 20.00 H new ATOM 0 HA ASP A 15 24.288 27.082 14.024 1.00 20.00 H new ATOM 0 HB2 ASP A 15 23.149 27.714 16.782 1.00 20.00 H new ATOM 0 HB3 ASP A 15 24.871 27.748 16.459 1.00 20.00 H new ATOM 208 N CYS A 16 23.346 24.594 15.914 1.00 20.00 N ATOM 209 CA CYS A 16 23.656 23.259 16.390 1.00 20.00 C ATOM 210 C CYS A 16 23.646 22.274 15.209 1.00 20.00 C ATOM 211 O CYS A 16 22.566 22.007 14.680 1.00 20.00 O ATOM 212 CB CYS A 16 22.614 22.854 17.439 1.00 20.00 C ATOM 213 SG CYS A 16 22.943 21.260 18.229 1.00 20.00 S ATOM 0 H CYS A 16 22.356 24.821 16.003 1.00 20.00 H new ATOM 0 HA CYS A 16 24.647 23.242 16.843 1.00 20.00 H new ATOM 0 HB2 CYS A 16 22.569 23.626 18.207 1.00 20.00 H new ATOM 0 HB3 CYS A 16 21.633 22.817 16.966 1.00 20.00 H new ATOM 218 N PRO A 17 24.794 21.718 14.771 1.00 20.00 N ATOM 219 CA PRO A 17 24.828 20.673 13.750 1.00 20.00 C ATOM 220 C PRO A 17 24.281 19.341 14.289 1.00 20.00 C ATOM 221 O PRO A 17 24.121 19.152 15.497 1.00 20.00 O ATOM 222 CB PRO A 17 26.296 20.563 13.327 1.00 20.00 C ATOM 223 CG PRO A 17 27.050 20.970 14.588 1.00 20.00 C ATOM 224 CD PRO A 17 26.143 22.041 15.202 1.00 20.00 C ATOM 0 HA PRO A 17 24.191 20.918 12.900 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.551 19.550 13.014 1.00 20.00 H new ATOM 0 HB3 PRO A 17 26.525 21.222 12.490 1.00 20.00 H new ATOM 0 HG2 PRO A 17 27.192 20.126 15.263 1.00 20.00 H new ATOM 0 HG3 PRO A 17 28.040 21.364 14.357 1.00 20.00 H new ATOM 0 HD2 PRO A 17 26.216 22.038 16.290 1.00 20.00 H new ATOM 0 HD3 PRO A 17 26.432 23.037 14.866 1.00 20.00 H new ATOM 232 N GLN A 18 24.021 18.400 13.371 1.00 20.00 N ATOM 233 CA GLN A 18 23.479 17.071 13.660 1.00 20.00 C ATOM 234 C GLN A 18 24.472 16.155 14.401 1.00 20.00 C ATOM 235 O GLN A 18 24.081 15.076 14.847 1.00 20.00 O ATOM 236 CB GLN A 18 23.023 16.407 12.350 1.00 20.00 C ATOM 237 CG GLN A 18 21.859 17.156 11.684 1.00 20.00 C ATOM 238 CD GLN A 18 21.394 16.501 10.379 1.00 20.00 C ATOM 239 OE1 GLN A 18 21.655 15.330 10.114 1.00 20.00 O ATOM 240 NE2 GLN A 18 20.670 17.249 9.547 1.00 20.00 N ATOM 0 H GLN A 18 24.188 18.551 12.376 1.00 20.00 H new ATOM 0 HA GLN A 18 22.631 17.211 14.331 1.00 20.00 H new ATOM 0 HB2 GLN A 18 23.864 16.361 11.658 1.00 20.00 H new ATOM 0 HB3 GLN A 18 22.721 15.380 12.553 1.00 20.00 H new ATOM 0 HG2 GLN A 18 21.020 17.204 12.379 1.00 20.00 H new ATOM 0 HG3 GLN A 18 22.164 18.183 11.480 1.00 20.00 H new ATOM 0 HE21 GLN A 18 20.463 18.219 9.783 1.00 20.00 H new ATOM 0 HE22 GLN A 18 20.323 16.851 8.674 1.00 20.00 H new ATOM 249 N GLU A 19 25.737 16.575 14.552 1.00 20.00 N ATOM 250 CA GLU A 19 26.772 15.877 15.310 1.00 20.00 C ATOM 251 C GLU A 19 26.840 16.365 16.766 1.00 20.00 C ATOM 252 O GLU A 19 27.240 15.597 17.639 1.00 20.00 O ATOM 253 CB GLU A 19 28.131 16.108 14.627 1.00 20.00 C ATOM 254 CG GLU A 19 28.225 15.605 13.174 1.00 20.00 C ATOM 255 CD GLU A 19 28.268 14.077 13.058 1.00 20.00 C ATOM 256 OE1 GLU A 19 27.207 13.443 13.257 1.00 20.00 O ATOM 257 OE2 GLU A 19 29.361 13.553 12.750 1.00 20.00 O ATOM 0 H GLU A 19 26.074 17.442 14.132 1.00 20.00 H new ATOM 0 HA GLU A 19 26.526 14.815 15.328 1.00 20.00 H new ATOM 0 HB2 GLU A 19 28.350 17.176 14.641 1.00 20.00 H new ATOM 0 HB3 GLU A 19 28.905 15.616 15.216 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.370 15.980 12.612 1.00 20.00 H new ATOM 0 HG3 GLU A 19 29.119 16.022 12.711 1.00 20.00 H new ATOM 264 N ALA A 20 26.463 17.626 17.027 1.00 20.00 N ATOM 265 CA ALA A 20 26.540 18.277 18.336 1.00 20.00 C ATOM 266 C ALA A 20 25.214 18.249 19.114 1.00 20.00 C ATOM 267 O ALA A 20 25.224 18.479 20.325 1.00 20.00 O ATOM 268 CB ALA A 20 26.995 19.722 18.128 1.00 20.00 C ATOM 0 H ALA A 20 26.084 18.238 16.305 1.00 20.00 H new ATOM 0 HA ALA A 20 27.254 17.719 18.942 1.00 20.00 H new ATOM 0 HB1 ALA A 20 27.059 20.226 19.093 1.00 20.00 H new ATOM 0 HB2 ALA A 20 27.974 19.730 17.649 1.00 20.00 H new ATOM 0 HB3 ALA A 20 26.277 20.242 17.494 1.00 20.00 H new ATOM 274 N ARG A 21 24.086 17.949 18.447 1.00 20.00 N ATOM 275 CA ARG A 21 22.784 17.781 19.089 1.00 20.00 C ATOM 276 C ARG A 21 22.844 16.643 20.113 1.00 20.00 C ATOM 277 O ARG A 21 23.459 15.606 19.856 1.00 20.00 O ATOM 278 CB ARG A 21 21.682 17.561 18.033 1.00 20.00 C ATOM 279 CG ARG A 21 21.828 16.279 17.214 1.00 20.00 C ATOM 280 CD ARG A 21 20.669 16.156 16.217 1.00 20.00 C ATOM 281 NE ARG A 21 20.921 15.114 15.220 1.00 20.00 N ATOM 282 CZ ARG A 21 20.844 13.787 15.391 1.00 20.00 C ATOM 283 NH1 ARG A 21 20.485 13.246 16.553 1.00 20.00 N ATOM 284 NH2 ARG A 21 21.132 12.972 14.380 1.00 20.00 N ATOM 0 H ARG A 21 24.059 17.816 17.436 1.00 20.00 H new ATOM 0 HA ARG A 21 22.529 18.693 19.629 1.00 20.00 H new ATOM 0 HB2 ARG A 21 20.715 17.547 18.535 1.00 20.00 H new ATOM 0 HB3 ARG A 21 21.675 18.412 17.352 1.00 20.00 H new ATOM 0 HG2 ARG A 21 22.778 16.286 16.680 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.841 15.414 17.877 1.00 20.00 H new ATOM 0 HD2 ARG A 21 19.748 15.930 16.755 1.00 20.00 H new ATOM 0 HD3 ARG A 21 20.518 17.112 15.715 1.00 20.00 H new ATOM 0 HE ARG A 21 21.185 15.435 14.289 1.00 20.00 H new ATOM 0 HH11 ARG A 21 20.259 13.846 17.346 1.00 20.00 H new ATOM 0 HH12 ARG A 21 20.436 12.232 16.650 1.00 20.00 H new ATOM 0 HH21 ARG A 21 21.411 13.357 13.478 1.00 20.00 H new ATOM 0 HH22 ARG A 21 21.074 11.962 14.507 1.00 20.00 H new ATOM 298 N LEU A 22 22.200 16.842 21.269 1.00 20.00 N ATOM 299 CA LEU A 22 22.137 15.839 22.322 1.00 20.00 C ATOM 300 C LEU A 22 20.862 15.000 22.199 1.00 20.00 C ATOM 301 O LEU A 22 19.868 15.418 21.602 1.00 20.00 O ATOM 302 CB LEU A 22 22.231 16.519 23.693 1.00 20.00 C ATOM 303 CG LEU A 22 23.634 17.066 24.016 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.546 17.886 25.300 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.668 15.948 24.218 1.00 20.00 C ATOM 0 H LEU A 22 21.709 17.707 21.495 1.00 20.00 H new ATOM 0 HA LEU A 22 22.983 15.160 22.217 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.513 17.338 23.733 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.943 15.805 24.464 1.00 20.00 H new ATOM 0 HG LEU A 22 23.962 17.671 23.170 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.531 18.283 25.546 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.848 18.711 25.158 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.197 17.251 26.114 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.640 16.387 24.443 1.00 20.00 H new ATOM 0 HD22 LEU A 22 24.358 15.310 25.046 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.741 15.352 23.309 1.00 20.00 H new ATOM 317 N SER A 23 20.913 13.805 22.799 1.00 20.00 N ATOM 318 CA SER A 23 19.876 12.774 22.742 1.00 20.00 C ATOM 319 C SER A 23 18.709 13.041 23.719 1.00 20.00 C ATOM 320 O SER A 23 17.872 12.160 23.913 1.00 20.00 O ATOM 321 CB SER A 23 20.542 11.417 23.006 1.00 20.00 C ATOM 322 OG SER A 23 19.698 10.350 22.640 1.00 20.00 O ATOM 0 H SER A 23 21.715 13.520 23.362 1.00 20.00 H new ATOM 0 HA SER A 23 19.421 12.782 21.752 1.00 20.00 H new ATOM 0 HB2 SER A 23 21.475 11.353 22.446 1.00 20.00 H new ATOM 0 HB3 SER A 23 20.798 11.335 24.062 1.00 20.00 H new ATOM 0 HG SER A 23 18.781 10.546 22.924 1.00 20.00 H new ATOM 328 N TYR A 24 18.658 14.224 24.355 1.00 20.00 N ATOM 329 CA TYR A 24 17.778 14.535 25.477 1.00 20.00 C ATOM 330 C TYR A 24 16.711 15.577 25.123 1.00 20.00 C ATOM 331 O TYR A 24 16.781 16.238 24.087 1.00 20.00 O ATOM 332 CB TYR A 24 18.636 15.031 26.646 1.00 20.00 C ATOM 333 CG TYR A 24 19.836 14.164 26.990 1.00 20.00 C ATOM 334 CD1 TYR A 24 19.658 12.819 27.363 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.136 14.709 26.920 1.00 20.00 C ATOM 336 CE1 TYR A 24 20.776 12.015 27.662 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.251 13.916 27.221 1.00 20.00 C ATOM 338 CZ TYR A 24 22.075 12.562 27.595 1.00 20.00 C ATOM 339 OH TYR A 24 23.161 11.792 27.881 1.00 20.00 O ATOM 0 H TYR A 24 19.250 15.010 24.088 1.00 20.00 H new ATOM 0 HA TYR A 24 17.241 13.626 25.749 1.00 20.00 H new ATOM 0 HB2 TYR A 24 18.990 16.035 26.414 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.003 15.112 27.530 1.00 20.00 H new ATOM 0 HD1 TYR A 24 18.663 12.402 27.420 1.00 20.00 H new ATOM 0 HD2 TYR A 24 21.272 15.741 26.633 1.00 20.00 H new ATOM 0 HE1 TYR A 24 20.639 10.981 27.942 1.00 20.00 H new ATOM 0 HE2 TYR A 24 23.244 14.337 27.168 1.00 20.00 H new ATOM 0 HH TYR A 24 23.976 12.327 27.784 1.00 20.00 H new ATOM 349 N GLY A 25 15.740 15.731 26.032 1.00 20.00 N ATOM 350 CA GLY A 25 14.635 16.682 25.964 1.00 20.00 C ATOM 351 C GLY A 25 14.788 17.850 26.946 1.00 20.00 C ATOM 352 O GLY A 25 13.784 18.337 27.464 1.00 20.00 O ATOM 0 H GLY A 25 15.707 15.163 26.878 1.00 20.00 H new ATOM 0 HA2 GLY A 25 14.563 17.074 24.950 1.00 20.00 H new ATOM 0 HA3 GLY A 25 13.701 16.160 26.171 1.00 20.00 H new ATOM 356 N GLY A 26 16.030 18.272 27.234 1.00 20.00 N ATOM 357 CA GLY A 26 16.369 19.277 28.244 1.00 20.00 C ATOM 358 C GLY A 26 16.098 20.737 27.850 1.00 20.00 C ATOM 359 O GLY A 26 16.340 21.625 28.666 1.00 20.00 O ATOM 0 H GLY A 26 16.851 17.908 26.751 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.809 19.055 29.152 1.00 20.00 H new ATOM 0 HA3 GLY A 26 17.426 19.177 28.489 1.00 20.00 H new ATOM 363 N CYS A 27 15.583 20.982 26.638 1.00 20.00 N ATOM 364 CA CYS A 27 15.148 22.274 26.115 1.00 20.00 C ATOM 365 C CYS A 27 13.687 22.188 25.630 1.00 20.00 C ATOM 366 O CYS A 27 13.005 21.192 25.875 1.00 20.00 O ATOM 367 CB CYS A 27 16.106 22.712 25.003 1.00 20.00 C ATOM 368 SG CYS A 27 17.736 23.289 25.546 1.00 20.00 S ATOM 0 H CYS A 27 15.453 20.233 25.958 1.00 20.00 H new ATOM 0 HA CYS A 27 15.176 23.028 26.901 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.247 21.874 24.320 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.630 23.510 24.433 1.00 20.00 H new ATOM 373 N SER A 28 13.192 23.250 24.974 1.00 20.00 N ATOM 374 CA SER A 28 11.808 23.398 24.524 1.00 20.00 C ATOM 375 C SER A 28 11.642 23.225 23.002 1.00 20.00 C ATOM 376 O SER A 28 10.512 23.236 22.517 1.00 20.00 O ATOM 377 CB SER A 28 11.277 24.756 25.003 1.00 20.00 C ATOM 378 OG SER A 28 9.870 24.805 24.904 1.00 20.00 O ATOM 0 H SER A 28 13.770 24.056 24.736 1.00 20.00 H new ATOM 0 HA SER A 28 11.218 22.594 24.965 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.580 24.927 26.036 1.00 20.00 H new ATOM 0 HB3 SER A 28 11.717 25.555 24.406 1.00 20.00 H new ATOM 0 HG SER A 28 9.577 24.267 24.139 1.00 20.00 H new ATOM 384 N THR A 29 12.736 23.046 22.243 1.00 20.00 N ATOM 385 CA THR A 29 12.705 22.694 20.820 1.00 20.00 C ATOM 386 C THR A 29 13.863 21.754 20.466 1.00 20.00 C ATOM 387 O THR A 29 13.610 20.662 19.963 1.00 20.00 O ATOM 388 CB THR A 29 12.605 23.949 19.925 1.00 20.00 C ATOM 389 OG1 THR A 29 12.617 23.564 18.568 1.00 20.00 O ATOM 390 CG2 THR A 29 13.692 25.006 20.126 1.00 20.00 C ATOM 0 H THR A 29 13.682 23.144 22.611 1.00 20.00 H new ATOM 0 HA THR A 29 11.794 22.132 20.615 1.00 20.00 H new ATOM 0 HB THR A 29 11.669 24.420 20.225 1.00 20.00 H new ATOM 0 HG1 THR A 29 12.552 24.361 18.001 1.00 20.00 H new ATOM 0 HG21 THR A 29 13.519 25.839 19.445 1.00 20.00 H new ATOM 0 HG22 THR A 29 13.664 25.366 21.154 1.00 20.00 H new ATOM 0 HG23 THR A 29 14.669 24.567 19.922 1.00 20.00 H new ATOM 398 N VAL A 30 15.110 22.154 20.752 1.00 20.00 N ATOM 399 CA VAL A 30 16.321 21.349 20.586 1.00 20.00 C ATOM 400 C VAL A 30 17.314 21.700 21.698 1.00 20.00 C ATOM 401 O VAL A 30 17.340 22.836 22.173 1.00 20.00 O ATOM 402 CB VAL A 30 16.984 21.540 19.197 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.102 21.041 18.044 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.426 22.981 18.905 1.00 20.00 C ATOM 0 H VAL A 30 15.307 23.085 21.120 1.00 20.00 H new ATOM 0 HA VAL A 30 16.032 20.300 20.651 1.00 20.00 H new ATOM 0 HB VAL A 30 17.881 20.924 19.254 1.00 20.00 H new ATOM 0 HG11 VAL A 30 16.617 21.200 17.097 1.00 20.00 H new ATOM 0 HG12 VAL A 30 15.901 19.978 18.174 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.161 21.590 18.042 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.880 23.029 17.915 1.00 20.00 H new ATOM 0 HG22 VAL A 30 16.560 23.641 18.940 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.153 23.297 19.653 1.00 20.00 H new ATOM 414 N CYS A 31 18.171 20.739 22.059 1.00 20.00 N ATOM 415 CA CYS A 31 19.278 20.922 22.986 1.00 20.00 C ATOM 416 C CYS A 31 20.594 20.557 22.291 1.00 20.00 C ATOM 417 O CYS A 31 20.650 19.620 21.491 1.00 20.00 O ATOM 418 CB CYS A 31 19.039 20.082 24.250 1.00 20.00 C ATOM 419 SG CYS A 31 20.395 20.196 25.453 1.00 20.00 S ATOM 0 H CYS A 31 18.106 19.786 21.700 1.00 20.00 H new ATOM 0 HA CYS A 31 19.344 21.966 23.293 1.00 20.00 H new ATOM 0 HB2 CYS A 31 18.113 20.407 24.724 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.902 19.039 23.965 1.00 20.00 H new ATOM 424 N CYS A 32 21.656 21.298 22.629 1.00 20.00 N ATOM 425 CA CYS A 32 22.996 21.126 22.089 1.00 20.00 C ATOM 426 C CYS A 32 24.020 21.188 23.226 1.00 20.00 C ATOM 427 O CYS A 32 23.811 21.881 24.224 1.00 20.00 O ATOM 428 CB CYS A 32 23.259 22.217 21.039 1.00 20.00 C ATOM 429 SG CYS A 32 24.313 21.720 19.657 1.00 20.00 S ATOM 0 H CYS A 32 21.597 22.056 23.308 1.00 20.00 H new ATOM 0 HA CYS A 32 23.087 20.153 21.607 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.302 22.554 20.642 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.717 23.073 21.535 1.00 20.00 H new ATOM 434 N ASP A 33 25.133 20.467 23.057 1.00 20.00 N ATOM 435 CA ASP A 33 26.223 20.420 24.020 1.00 20.00 C ATOM 436 C ASP A 33 27.066 21.707 23.995 1.00 20.00 C ATOM 437 O ASP A 33 26.863 22.580 23.151 1.00 20.00 O ATOM 438 CB ASP A 33 27.053 19.152 23.760 1.00 20.00 C ATOM 439 CG ASP A 33 28.120 19.307 22.674 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.297 19.041 22.995 1.00 20.00 O ATOM 441 OD2 ASP A 33 27.766 19.680 21.537 1.00 20.00 O ATOM 0 H ASP A 33 25.299 19.892 22.231 1.00 20.00 H new ATOM 0 HA ASP A 33 25.819 20.367 25.031 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.538 18.853 24.689 1.00 20.00 H new ATOM 0 HB3 ASP A 33 26.379 18.343 23.478 1.00 20.00 H new ATOM 446 N LEU A 34 28.037 21.804 24.910 1.00 20.00 N ATOM 447 CA LEU A 34 29.018 22.887 25.008 1.00 20.00 C ATOM 448 C LEU A 34 30.465 22.361 24.999 1.00 20.00 C ATOM 449 O LEU A 34 31.396 23.146 25.172 1.00 20.00 O ATOM 450 CB LEU A 34 28.748 23.722 26.275 1.00 20.00 C ATOM 451 CG LEU A 34 27.366 24.396 26.344 1.00 20.00 C ATOM 452 CD1 LEU A 34 27.227 25.082 27.708 1.00 20.00 C ATOM 453 CD2 LEU A 34 27.154 25.442 25.242 1.00 20.00 C ATOM 0 H LEU A 34 28.165 21.097 25.634 1.00 20.00 H new ATOM 0 HA LEU A 34 28.907 23.520 24.128 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.861 23.076 27.145 1.00 20.00 H new ATOM 0 HB3 LEU A 34 29.513 24.494 26.350 1.00 20.00 H new ATOM 0 HG LEU A 34 26.614 23.619 26.202 1.00 20.00 H new ATOM 0 HD11 LEU A 34 26.252 25.565 27.774 1.00 20.00 H new ATOM 0 HD12 LEU A 34 27.318 24.339 28.500 1.00 20.00 H new ATOM 0 HD13 LEU A 34 28.012 25.830 27.821 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.162 25.882 25.344 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.908 26.224 25.332 1.00 20.00 H new ATOM 0 HD23 LEU A 34 27.241 24.965 24.266 1.00 20.00 H new