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=-0.00097) 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 -32:sc= 0.324 USER MOD Single : A 24 TYR OH : rot 26:sc= 0.125 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 18.308 19.339 30.113 1.00 20.00 N ATOM 33 CA CYS A 3 19.533 19.875 29.520 1.00 20.00 C ATOM 34 C CYS A 3 20.212 20.915 30.422 1.00 20.00 C ATOM 35 O CYS A 3 21.439 20.940 30.481 1.00 20.00 O ATOM 36 CB CYS A 3 19.260 20.469 28.129 1.00 20.00 C ATOM 37 SG CYS A 3 19.237 19.260 26.774 1.00 20.00 S ATOM 0 HA CYS A 3 20.221 19.037 29.414 1.00 20.00 H new ATOM 0 HB2 CYS A 3 18.300 20.986 28.152 1.00 20.00 H new ATOM 0 HB3 CYS A 3 20.021 21.219 27.914 1.00 20.00 H new ATOM 42 N VAL A 4 19.440 21.742 31.142 1.00 20.00 N ATOM 43 CA VAL A 4 19.965 22.757 32.061 1.00 20.00 C ATOM 44 C VAL A 4 20.517 22.097 33.331 1.00 20.00 C ATOM 45 O VAL A 4 21.558 22.527 33.825 1.00 20.00 O ATOM 46 CB VAL A 4 18.876 23.797 32.404 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.397 24.880 33.359 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.339 24.493 31.142 1.00 20.00 C ATOM 0 H VAL A 4 18.421 21.723 31.100 1.00 20.00 H new ATOM 0 HA VAL A 4 20.784 23.280 31.568 1.00 20.00 H new ATOM 0 HB VAL A 4 18.075 23.239 32.888 1.00 20.00 H new ATOM 0 HG11 VAL A 4 18.599 25.590 33.574 1.00 20.00 H new ATOM 0 HG12 VAL A 4 19.730 24.417 34.288 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.233 25.403 32.895 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.575 25.218 31.423 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.156 25.006 30.634 1.00 20.00 H new ATOM 0 HG23 VAL A 4 17.905 23.750 30.473 1.00 20.00 H new ATOM 58 N SER A 5 19.855 21.044 33.836 1.00 20.00 N ATOM 59 CA SER A 5 20.314 20.262 34.985 1.00 20.00 C ATOM 60 C SER A 5 21.652 19.561 34.704 1.00 20.00 C ATOM 61 O SER A 5 22.483 19.458 35.606 1.00 20.00 O ATOM 62 CB SER A 5 19.237 19.236 35.360 1.00 20.00 C ATOM 63 OG SER A 5 19.605 18.550 36.538 1.00 20.00 O ATOM 0 H SER A 5 18.973 20.710 33.448 1.00 20.00 H new ATOM 0 HA SER A 5 20.481 20.943 35.819 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.281 19.739 35.507 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.101 18.526 34.544 1.00 20.00 H new ATOM 0 HG SER A 5 18.910 17.899 36.768 1.00 20.00 H new ATOM 69 N LYS A 6 21.864 19.106 33.459 1.00 20.00 N ATOM 70 CA LYS A 6 23.108 18.509 32.973 1.00 20.00 C ATOM 71 C LYS A 6 24.164 19.558 32.571 1.00 20.00 C ATOM 72 O LYS A 6 25.292 19.181 32.250 1.00 20.00 O ATOM 73 CB LYS A 6 22.776 17.587 31.788 1.00 20.00 C ATOM 74 CG LYS A 6 22.060 16.287 32.196 1.00 20.00 C ATOM 75 CD LYS A 6 23.018 15.279 32.843 1.00 20.00 C ATOM 76 CE LYS A 6 22.276 13.981 33.163 1.00 20.00 C ATOM 77 NZ LYS A 6 23.175 12.983 33.766 1.00 20.00 N ATOM 0 H LYS A 6 21.143 19.148 32.739 1.00 20.00 H new ATOM 0 HA LYS A 6 23.553 17.939 33.789 1.00 20.00 H new ATOM 0 HB2 LYS A 6 22.149 18.130 31.081 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.699 17.334 31.266 1.00 20.00 H new ATOM 0 HG2 LYS A 6 21.255 16.520 32.893 1.00 20.00 H new ATOM 0 HG3 LYS A 6 21.600 15.836 31.317 1.00 20.00 H new ATOM 0 HD2 LYS A 6 23.852 15.075 32.171 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.440 15.700 33.755 1.00 20.00 H new ATOM 0 HE2 LYS A 6 21.452 14.190 33.845 1.00 20.00 H new ATOM 0 HE3 LYS A 6 21.839 13.575 32.250 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 22.641 12.114 33.971 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 23.947 12.767 33.104 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 23.572 13.362 34.649 1.00 20.00 H new ATOM 91 N GLY A 7 23.828 20.857 32.607 1.00 20.00 N ATOM 92 CA GLY A 7 24.747 21.966 32.367 1.00 20.00 C ATOM 93 C GLY A 7 25.014 22.277 30.888 1.00 20.00 C ATOM 94 O GLY A 7 25.819 23.165 30.610 1.00 20.00 O ATOM 0 H GLY A 7 22.878 21.168 32.811 1.00 20.00 H new ATOM 0 HA2 GLY A 7 24.346 22.860 32.844 1.00 20.00 H new ATOM 0 HA3 GLY A 7 25.697 21.743 32.853 1.00 20.00 H new ATOM 98 N PHE A 8 24.364 21.571 29.952 1.00 20.00 N ATOM 99 CA PHE A 8 24.477 21.789 28.512 1.00 20.00 C ATOM 100 C PHE A 8 23.787 23.089 28.060 1.00 20.00 C ATOM 101 O PHE A 8 23.120 23.769 28.844 1.00 20.00 O ATOM 102 CB PHE A 8 23.901 20.576 27.766 1.00 20.00 C ATOM 103 CG PHE A 8 24.717 19.305 27.905 1.00 20.00 C ATOM 104 CD1 PHE A 8 26.017 19.237 27.369 1.00 20.00 C ATOM 105 CD2 PHE A 8 24.163 18.175 28.530 1.00 20.00 C ATOM 106 CE1 PHE A 8 26.741 18.035 27.430 1.00 20.00 C ATOM 107 CE2 PHE A 8 24.887 16.973 28.592 1.00 20.00 C ATOM 108 CZ PHE A 8 26.174 16.900 28.033 1.00 20.00 C ATOM 0 H PHE A 8 23.727 20.810 30.189 1.00 20.00 H new ATOM 0 HA PHE A 8 25.534 21.900 28.270 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.892 20.386 28.132 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.815 20.824 26.708 1.00 20.00 H new ATOM 0 HD1 PHE A 8 26.458 20.110 26.911 1.00 20.00 H new ATOM 0 HD2 PHE A 8 23.176 18.231 28.965 1.00 20.00 H new ATOM 0 HE1 PHE A 8 27.736 17.983 27.012 1.00 20.00 H new ATOM 0 HE2 PHE A 8 24.455 16.106 29.069 1.00 20.00 H new ATOM 0 HZ PHE A 8 26.727 15.973 28.067 1.00 20.00 H new ATOM 118 N GLY A 9 23.952 23.422 26.772 1.00 20.00 N ATOM 119 CA GLY A 9 23.347 24.577 26.121 1.00 20.00 C ATOM 120 C GLY A 9 21.915 24.308 25.649 1.00 20.00 C ATOM 121 O GLY A 9 21.354 23.236 25.878 1.00 20.00 O ATOM 0 H GLY A 9 24.532 22.871 26.139 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.345 25.419 26.813 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.958 24.868 25.267 1.00 20.00 H new ATOM 125 N CYS A 10 21.314 25.314 25.004 1.00 20.00 N ATOM 126 CA CYS A 10 19.950 25.269 24.488 1.00 20.00 C ATOM 127 C CYS A 10 19.809 26.223 23.289 1.00 20.00 C ATOM 128 O CYS A 10 19.004 27.157 23.320 1.00 20.00 O ATOM 129 CB CYS A 10 18.983 25.606 25.636 1.00 20.00 C ATOM 130 SG CYS A 10 17.260 25.110 25.374 1.00 20.00 S ATOM 0 H CYS A 10 21.779 26.204 24.824 1.00 20.00 H new ATOM 0 HA CYS A 10 19.704 24.273 24.121 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.346 25.128 26.546 1.00 20.00 H new ATOM 0 HB3 CYS A 10 19.011 26.682 25.808 1.00 20.00 H new ATOM 135 N LEU A 11 20.608 26.007 22.230 1.00 20.00 N ATOM 136 CA LEU A 11 20.532 26.796 20.998 1.00 20.00 C ATOM 137 C LEU A 11 19.236 26.505 20.221 1.00 20.00 C ATOM 138 O LEU A 11 18.699 25.400 20.316 1.00 20.00 O ATOM 139 CB LEU A 11 21.754 26.521 20.097 1.00 20.00 C ATOM 140 CG LEU A 11 23.034 27.233 20.576 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.299 26.647 19.933 1.00 20.00 C ATOM 142 CD2 LEU A 11 23.016 28.765 20.441 1.00 20.00 C ATOM 0 H LEU A 11 21.323 25.280 22.208 1.00 20.00 H new ATOM 0 HA LEU A 11 20.530 27.847 21.286 1.00 20.00 H new ATOM 0 HB2 LEU A 11 21.936 25.447 20.060 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.527 26.841 19.080 1.00 20.00 H new ATOM 0 HG LEU A 11 23.058 27.033 21.647 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.175 27.181 20.301 1.00 20.00 H new ATOM 0 HD12 LEU A 11 24.383 25.591 20.191 1.00 20.00 H new ATOM 0 HD13 LEU A 11 24.239 26.752 18.850 1.00 20.00 H new ATOM 0 HD21 LEU A 11 23.959 29.173 20.804 1.00 20.00 H new ATOM 0 HD22 LEU A 11 22.882 29.036 19.394 1.00 20.00 H new ATOM 0 HD23 LEU A 11 22.194 29.172 21.030 1.00 20.00 H new ATOM 154 N PRO A 12 18.752 27.475 19.417 1.00 20.00 N ATOM 155 CA PRO A 12 17.584 27.329 18.551 1.00 20.00 C ATOM 156 C PRO A 12 17.885 26.423 17.350 1.00 20.00 C ATOM 157 O PRO A 12 19.032 26.051 17.115 1.00 20.00 O ATOM 158 CB PRO A 12 17.239 28.758 18.110 1.00 20.00 C ATOM 159 CG PRO A 12 18.596 29.458 18.100 1.00 20.00 C ATOM 160 CD PRO A 12 19.315 28.811 19.282 1.00 20.00 C ATOM 0 HA PRO A 12 16.751 26.853 19.067 1.00 20.00 H new ATOM 0 HB2 PRO A 12 16.771 28.774 17.126 1.00 20.00 H new ATOM 0 HB3 PRO A 12 16.545 29.236 18.801 1.00 20.00 H new ATOM 0 HG2 PRO A 12 19.129 29.295 17.163 1.00 20.00 H new ATOM 0 HG3 PRO A 12 18.497 30.536 18.227 1.00 20.00 H new ATOM 0 HD2 PRO A 12 20.390 28.765 19.106 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.166 29.390 20.193 1.00 20.00 H new ATOM 168 N GLN A 13 16.850 26.093 16.567 1.00 20.00 N ATOM 169 CA GLN A 13 16.932 25.212 15.399 1.00 20.00 C ATOM 170 C GLN A 13 17.842 25.728 14.264 1.00 20.00 C ATOM 171 O GLN A 13 18.199 24.945 13.384 1.00 20.00 O ATOM 172 CB GLN A 13 15.515 24.884 14.901 1.00 20.00 C ATOM 173 CG GLN A 13 14.784 26.104 14.322 1.00 20.00 C ATOM 174 CD GLN A 13 13.337 25.789 13.937 1.00 20.00 C ATOM 175 OE1 GLN A 13 13.067 24.825 13.225 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.388 26.611 14.378 1.00 20.00 N ATOM 0 H GLN A 13 15.907 26.442 16.735 1.00 20.00 H new ATOM 0 HA GLN A 13 17.423 24.297 15.731 1.00 20.00 H new ATOM 0 HB2 GLN A 13 15.575 24.108 14.138 1.00 20.00 H new ATOM 0 HB3 GLN A 13 14.931 24.476 15.726 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.795 26.912 15.054 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.321 26.463 13.444 1.00 20.00 H new ATOM 0 HE21 GLN A 13 12.635 27.405 14.968 1.00 20.00 H new ATOM 0 HE22 GLN A 13 11.413 26.447 14.126 1.00 20.00 H new ATOM 185 N SER A 14 18.239 27.011 14.294 1.00 20.00 N ATOM 186 CA SER A 14 19.150 27.639 13.331 1.00 20.00 C ATOM 187 C SER A 14 20.617 27.656 13.796 1.00 20.00 C ATOM 188 O SER A 14 21.496 27.953 12.988 1.00 20.00 O ATOM 189 CB SER A 14 18.676 29.066 13.034 1.00 20.00 C ATOM 190 OG SER A 14 17.371 29.056 12.492 1.00 20.00 O ATOM 0 H SER A 14 17.922 27.659 15.015 1.00 20.00 H new ATOM 0 HA SER A 14 19.123 27.031 12.427 1.00 20.00 H new ATOM 0 HB2 SER A 14 18.690 29.657 13.950 1.00 20.00 H new ATOM 0 HB3 SER A 14 19.362 29.544 12.335 1.00 20.00 H new ATOM 0 HG SER A 14 17.085 29.976 12.311 1.00 20.00 H new ATOM 196 N ASP A 15 20.890 27.299 15.060 1.00 20.00 N ATOM 197 CA ASP A 15 22.226 27.175 15.652 1.00 20.00 C ATOM 198 C ASP A 15 22.501 25.759 16.183 1.00 20.00 C ATOM 199 O ASP A 15 23.615 25.495 16.635 1.00 20.00 O ATOM 200 CB ASP A 15 22.400 28.232 16.759 1.00 20.00 C ATOM 201 CG ASP A 15 23.231 29.423 16.286 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.466 29.374 16.481 1.00 20.00 O ATOM 203 OD2 ASP A 15 22.627 30.375 15.747 1.00 20.00 O ATOM 0 H ASP A 15 20.150 27.079 15.726 1.00 20.00 H new ATOM 0 HA ASP A 15 22.961 27.354 14.868 1.00 20.00 H new ATOM 0 HB2 ASP A 15 21.420 28.580 17.085 1.00 20.00 H new ATOM 0 HB3 ASP A 15 22.880 27.775 17.624 1.00 20.00 H new ATOM 208 N CYS A 16 21.518 24.850 16.104 1.00 20.00 N ATOM 209 CA CYS A 16 21.576 23.496 16.627 1.00 20.00 C ATOM 210 C CYS A 16 21.360 22.488 15.484 1.00 20.00 C ATOM 211 O CYS A 16 20.225 22.068 15.254 1.00 20.00 O ATOM 212 CB CYS A 16 20.568 23.355 17.778 1.00 20.00 C ATOM 213 SG CYS A 16 20.579 21.746 18.609 1.00 20.00 S ATOM 0 H CYS A 16 20.627 25.057 15.653 1.00 20.00 H new ATOM 0 HA CYS A 16 22.560 23.278 17.043 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.771 24.130 18.517 1.00 20.00 H new ATOM 0 HB3 CYS A 16 19.567 23.540 17.389 1.00 20.00 H new ATOM 218 N PRO A 17 22.426 22.105 14.749 1.00 20.00 N ATOM 219 CA PRO A 17 22.368 21.122 13.667 1.00 20.00 C ATOM 220 C PRO A 17 22.247 19.682 14.192 1.00 20.00 C ATOM 221 O PRO A 17 22.320 19.427 15.396 1.00 20.00 O ATOM 222 CB PRO A 17 23.670 21.328 12.882 1.00 20.00 C ATOM 223 CG PRO A 17 24.654 21.777 13.961 1.00 20.00 C ATOM 224 CD PRO A 17 23.778 22.639 14.861 1.00 20.00 C ATOM 0 HA PRO A 17 21.484 21.264 13.045 1.00 20.00 H new ATOM 0 HB2 PRO A 17 23.997 20.410 12.394 1.00 20.00 H new ATOM 0 HB3 PRO A 17 23.556 22.080 12.101 1.00 20.00 H new ATOM 0 HG2 PRO A 17 25.081 20.931 14.499 1.00 20.00 H new ATOM 0 HG3 PRO A 17 25.487 22.342 13.542 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.126 22.602 15.893 1.00 20.00 H new ATOM 0 HD3 PRO A 17 23.811 23.683 14.551 1.00 20.00 H new ATOM 232 N GLN A 18 22.102 18.734 13.256 1.00 20.00 N ATOM 233 CA GLN A 18 22.094 17.292 13.506 1.00 20.00 C ATOM 234 C GLN A 18 23.435 16.756 14.040 1.00 20.00 C ATOM 235 O GLN A 18 23.475 15.626 14.524 1.00 20.00 O ATOM 236 CB GLN A 18 21.714 16.549 12.214 1.00 20.00 C ATOM 237 CG GLN A 18 20.267 16.831 11.782 1.00 20.00 C ATOM 238 CD GLN A 18 19.873 16.036 10.537 1.00 20.00 C ATOM 239 OE1 GLN A 18 19.968 14.811 10.514 1.00 20.00 O ATOM 240 NE2 GLN A 18 19.406 16.717 9.492 1.00 20.00 N ATOM 0 H GLN A 18 21.983 18.962 12.269 1.00 20.00 H new ATOM 0 HA GLN A 18 21.355 17.111 14.286 1.00 20.00 H new ATOM 0 HB2 GLN A 18 22.393 16.845 11.415 1.00 20.00 H new ATOM 0 HB3 GLN A 18 21.844 15.477 12.363 1.00 20.00 H new ATOM 0 HG2 GLN A 18 19.590 16.582 12.599 1.00 20.00 H new ATOM 0 HG3 GLN A 18 20.149 17.896 11.584 1.00 20.00 H new ATOM 0 HE21 GLN A 18 19.337 17.734 9.536 1.00 20.00 H new ATOM 0 HE22 GLN A 18 19.118 16.222 8.648 1.00 20.00 H new ATOM 249 N GLU A 19 24.516 17.547 13.974 1.00 20.00 N ATOM 250 CA GLU A 19 25.838 17.179 14.470 1.00 20.00 C ATOM 251 C GLU A 19 26.000 17.491 15.964 1.00 20.00 C ATOM 252 O GLU A 19 26.612 16.699 16.682 1.00 20.00 O ATOM 253 CB GLU A 19 26.911 17.922 13.659 1.00 20.00 C ATOM 254 CG GLU A 19 26.941 17.484 12.188 1.00 20.00 C ATOM 255 CD GLU A 19 28.007 18.251 11.404 1.00 20.00 C ATOM 256 OE1 GLU A 19 27.652 19.292 10.807 1.00 20.00 O ATOM 257 OE2 GLU A 19 29.168 17.787 11.399 1.00 20.00 O ATOM 0 H GLU A 19 24.488 18.480 13.564 1.00 20.00 H new ATOM 0 HA GLU A 19 25.955 16.102 14.349 1.00 20.00 H new ATOM 0 HB2 GLU A 19 26.725 18.995 13.712 1.00 20.00 H new ATOM 0 HB3 GLU A 19 27.889 17.746 14.108 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.141 16.414 12.128 1.00 20.00 H new ATOM 0 HG3 GLU A 19 25.963 17.651 11.736 1.00 20.00 H new ATOM 264 N ALA A 20 25.459 18.626 16.431 1.00 20.00 N ATOM 265 CA ALA A 20 25.662 19.132 17.785 1.00 20.00 C ATOM 266 C ALA A 20 24.531 18.763 18.760 1.00 20.00 C ATOM 267 O ALA A 20 24.694 18.961 19.965 1.00 20.00 O ATOM 268 CB ALA A 20 25.852 20.649 17.712 1.00 20.00 C ATOM 0 H ALA A 20 24.858 19.224 15.864 1.00 20.00 H new ATOM 0 HA ALA A 20 26.553 18.652 18.190 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.005 21.045 18.716 1.00 20.00 H new ATOM 0 HB2 ALA A 20 26.721 20.878 17.095 1.00 20.00 H new ATOM 0 HB3 ALA A 20 24.965 21.106 17.273 1.00 20.00 H new ATOM 274 N ARG A 21 23.399 18.226 18.270 1.00 20.00 N ATOM 275 CA ARG A 21 22.271 17.813 19.108 1.00 20.00 C ATOM 276 C ARG A 21 22.670 16.676 20.056 1.00 20.00 C ATOM 277 O ARG A 21 23.529 15.858 19.721 1.00 20.00 O ATOM 278 CB ARG A 21 21.064 17.440 18.231 1.00 20.00 C ATOM 279 CG ARG A 21 21.326 16.295 17.237 1.00 20.00 C ATOM 280 CD ARG A 21 20.056 15.768 16.560 1.00 20.00 C ATOM 281 NE ARG A 21 19.284 16.825 15.889 1.00 20.00 N ATOM 282 CZ ARG A 21 18.200 16.644 15.122 1.00 20.00 C ATOM 283 NH1 ARG A 21 17.733 15.426 14.838 1.00 20.00 N ATOM 284 NH2 ARG A 21 17.561 17.708 14.637 1.00 20.00 N ATOM 0 H ARG A 21 23.245 18.068 17.274 1.00 20.00 H new ATOM 0 HA ARG A 21 21.977 18.654 19.736 1.00 20.00 H new ATOM 0 HB2 ARG A 21 20.234 17.159 18.879 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.749 18.323 17.674 1.00 20.00 H new ATOM 0 HG2 ARG A 21 22.019 16.642 16.471 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.815 15.474 17.762 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.329 15.006 15.830 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.427 15.284 17.307 1.00 20.00 H new ATOM 0 HE ARG A 21 19.603 17.785 16.020 1.00 20.00 H new ATOM 0 HH11 ARG A 21 18.204 14.600 15.208 1.00 20.00 H new ATOM 0 HH12 ARG A 21 16.905 15.321 14.251 1.00 20.00 H new ATOM 0 HH21 ARG A 21 17.898 18.647 14.851 1.00 20.00 H new ATOM 0 HH22 ARG A 21 16.735 17.584 14.052 1.00 20.00 H new ATOM 298 N LEU A 22 22.032 16.614 21.233 1.00 20.00 N ATOM 299 CA LEU A 22 22.243 15.535 22.191 1.00 20.00 C ATOM 300 C LEU A 22 21.331 14.345 21.870 1.00 20.00 C ATOM 301 O LEU A 22 20.438 14.434 21.025 1.00 20.00 O ATOM 302 CB LEU A 22 22.015 16.084 23.609 1.00 20.00 C ATOM 303 CG LEU A 22 23.214 16.930 24.085 1.00 20.00 C ATOM 304 CD1 LEU A 22 22.804 17.866 25.218 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.363 16.048 24.585 1.00 20.00 C ATOM 0 H LEU A 22 21.357 17.313 21.542 1.00 20.00 H new ATOM 0 HA LEU A 22 23.266 15.165 22.127 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.110 16.692 23.624 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.855 15.256 24.300 1.00 20.00 H new ATOM 0 HG LEU A 22 23.549 17.508 23.224 1.00 20.00 H new ATOM 0 HD11 LEU A 22 23.666 18.452 25.536 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.018 18.537 24.870 1.00 20.00 H new ATOM 0 HD13 LEU A 22 22.434 17.279 26.059 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.190 16.678 24.912 1.00 20.00 H new ATOM 0 HD22 LEU A 22 24.018 15.440 25.421 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.700 15.397 23.778 1.00 20.00 H new ATOM 317 N SER A 23 21.555 13.230 22.577 1.00 20.00 N ATOM 318 CA SER A 23 20.770 11.996 22.480 1.00 20.00 C ATOM 319 C SER A 23 19.328 12.157 23.012 1.00 20.00 C ATOM 320 O SER A 23 18.535 11.218 22.920 1.00 20.00 O ATOM 321 CB SER A 23 21.518 10.895 23.244 1.00 20.00 C ATOM 322 OG SER A 23 20.931 9.630 23.025 1.00 20.00 O ATOM 0 H SER A 23 22.314 13.161 23.255 1.00 20.00 H new ATOM 0 HA SER A 23 20.666 11.731 21.428 1.00 20.00 H new ATOM 0 HB2 SER A 23 22.561 10.874 22.928 1.00 20.00 H new ATOM 0 HB3 SER A 23 21.513 11.121 24.310 1.00 20.00 H new ATOM 0 HG SER A 23 19.966 9.736 22.889 1.00 20.00 H new ATOM 328 N TYR A 24 18.999 13.330 23.573 1.00 20.00 N ATOM 329 CA TYR A 24 17.733 13.654 24.214 1.00 20.00 C ATOM 330 C TYR A 24 17.404 15.141 24.046 1.00 20.00 C ATOM 331 O TYR A 24 18.284 15.958 23.770 1.00 20.00 O ATOM 332 CB TYR A 24 17.829 13.287 25.703 1.00 20.00 C ATOM 333 CG TYR A 24 18.728 14.191 26.534 1.00 20.00 C ATOM 334 CD1 TYR A 24 20.135 14.141 26.392 1.00 20.00 C ATOM 335 CD2 TYR A 24 18.142 15.116 27.422 1.00 20.00 C ATOM 336 CE1 TYR A 24 20.949 14.975 27.171 1.00 20.00 C ATOM 337 CE2 TYR A 24 18.958 15.952 28.203 1.00 20.00 C ATOM 338 CZ TYR A 24 20.359 15.864 28.083 1.00 20.00 C ATOM 339 OH TYR A 24 21.160 16.661 28.825 1.00 20.00 O ATOM 0 H TYR A 24 19.650 14.115 23.588 1.00 20.00 H new ATOM 0 HA TYR A 24 16.930 13.085 23.745 1.00 20.00 H new ATOM 0 HB2 TYR A 24 16.827 13.305 26.131 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.193 12.263 25.786 1.00 20.00 H new ATOM 0 HD1 TYR A 24 20.582 13.460 25.683 1.00 20.00 H new ATOM 0 HD2 TYR A 24 17.067 15.182 27.502 1.00 20.00 H new ATOM 0 HE1 TYR A 24 22.023 14.934 27.070 1.00 20.00 H new ATOM 0 HE2 TYR A 24 18.514 16.657 28.890 1.00 20.00 H new ATOM 0 HH TYR A 24 22.008 16.802 28.354 1.00 20.00 H new ATOM 349 N GLY A 25 16.129 15.485 24.256 1.00 20.00 N ATOM 350 CA GLY A 25 15.590 16.827 24.108 1.00 20.00 C ATOM 351 C GLY A 25 15.163 17.396 25.455 1.00 20.00 C ATOM 352 O GLY A 25 13.969 17.477 25.738 1.00 20.00 O ATOM 0 H GLY A 25 15.424 14.806 24.544 1.00 20.00 H new ATOM 0 HA2 GLY A 25 16.340 17.476 23.656 1.00 20.00 H new ATOM 0 HA3 GLY A 25 14.736 16.807 23.431 1.00 20.00 H new ATOM 356 N GLY A 26 16.143 17.806 26.270 1.00 20.00 N ATOM 357 CA GLY A 26 15.943 18.374 27.600 1.00 20.00 C ATOM 358 C GLY A 26 15.582 19.866 27.615 1.00 20.00 C ATOM 359 O GLY A 26 15.540 20.451 28.694 1.00 20.00 O ATOM 0 H GLY A 26 17.127 17.748 26.009 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.151 17.818 28.102 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.853 18.229 28.182 1.00 20.00 H new ATOM 363 N CYS A 27 15.328 20.472 26.445 1.00 20.00 N ATOM 364 CA CYS A 27 14.788 21.819 26.269 1.00 20.00 C ATOM 365 C CYS A 27 13.295 21.754 25.897 1.00 20.00 C ATOM 366 O CYS A 27 12.674 20.690 25.947 1.00 20.00 O ATOM 367 CB CYS A 27 15.626 22.553 25.213 1.00 20.00 C ATOM 368 SG CYS A 27 17.248 23.114 25.802 1.00 20.00 S ATOM 0 H CYS A 27 15.504 20.008 25.554 1.00 20.00 H new ATOM 0 HA CYS A 27 14.850 22.379 27.202 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.772 21.892 24.359 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.064 23.416 24.856 1.00 20.00 H new ATOM 373 N SER A 28 12.707 22.912 25.558 1.00 20.00 N ATOM 374 CA SER A 28 11.294 23.055 25.212 1.00 20.00 C ATOM 375 C SER A 28 10.975 22.461 23.837 1.00 20.00 C ATOM 376 O SER A 28 9.843 22.027 23.627 1.00 20.00 O ATOM 377 CB SER A 28 10.897 24.537 25.228 1.00 20.00 C ATOM 378 OG SER A 28 11.071 25.097 26.515 1.00 20.00 O ATOM 0 H SER A 28 13.218 23.794 25.518 1.00 20.00 H new ATOM 0 HA SER A 28 10.721 22.504 25.958 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.500 25.086 24.505 1.00 20.00 H new ATOM 0 HB3 SER A 28 9.857 24.641 24.920 1.00 20.00 H new ATOM 0 HG SER A 28 10.813 26.042 26.498 1.00 20.00 H new ATOM 384 N THR A 29 11.957 22.414 22.919 1.00 20.00 N ATOM 385 CA THR A 29 11.824 21.706 21.644 1.00 20.00 C ATOM 386 C THR A 29 13.172 21.280 21.037 1.00 20.00 C ATOM 387 O THR A 29 13.223 20.222 20.409 1.00 20.00 O ATOM 388 CB THR A 29 10.967 22.529 20.655 1.00 20.00 C ATOM 389 OG1 THR A 29 10.622 21.742 19.534 1.00 20.00 O ATOM 390 CG2 THR A 29 11.625 23.818 20.154 1.00 20.00 C ATOM 0 H THR A 29 12.862 22.867 23.045 1.00 20.00 H new ATOM 0 HA THR A 29 11.302 20.772 21.851 1.00 20.00 H new ATOM 0 HB THR A 29 10.087 22.824 21.227 1.00 20.00 H new ATOM 0 HG1 THR A 29 10.078 22.274 18.916 1.00 20.00 H new ATOM 0 HG21 THR A 29 10.950 24.327 19.466 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.840 24.470 21.001 1.00 20.00 H new ATOM 0 HG23 THR A 29 12.554 23.575 19.638 1.00 20.00 H new ATOM 398 N VAL A 30 14.255 22.053 21.234 1.00 20.00 N ATOM 399 CA VAL A 30 15.566 21.811 20.655 1.00 20.00 C ATOM 400 C VAL A 30 16.672 22.076 21.685 1.00 20.00 C ATOM 401 O VAL A 30 16.713 23.132 22.315 1.00 20.00 O ATOM 402 CB VAL A 30 15.710 22.644 19.367 1.00 20.00 C ATOM 403 CG1 VAL A 30 15.461 24.155 19.517 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.102 22.446 18.776 1.00 20.00 C ATOM 0 H VAL A 30 14.229 22.887 21.821 1.00 20.00 H new ATOM 0 HA VAL A 30 15.671 20.762 20.377 1.00 20.00 H new ATOM 0 HB VAL A 30 14.922 22.271 18.713 1.00 20.00 H new ATOM 0 HG11 VAL A 30 15.589 24.643 18.551 1.00 20.00 H new ATOM 0 HG12 VAL A 30 14.446 24.323 19.876 1.00 20.00 H new ATOM 0 HG13 VAL A 30 16.172 24.572 20.231 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.198 23.037 17.865 1.00 20.00 H new ATOM 0 HG22 VAL A 30 17.853 22.767 19.498 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.251 21.392 18.542 1.00 20.00 H new ATOM 414 N CYS A 31 17.586 21.103 21.817 1.00 20.00 N ATOM 415 CA CYS A 31 18.750 21.138 22.705 1.00 20.00 C ATOM 416 C CYS A 31 20.016 20.698 21.958 1.00 20.00 C ATOM 417 O CYS A 31 19.988 19.741 21.183 1.00 20.00 O ATOM 418 CB CYS A 31 18.515 20.227 23.920 1.00 20.00 C ATOM 419 SG CYS A 31 19.847 20.329 25.148 1.00 20.00 S ATOM 0 H CYS A 31 17.529 20.235 21.284 1.00 20.00 H new ATOM 0 HA CYS A 31 18.889 22.163 23.048 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.571 20.497 24.393 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.419 19.196 23.581 1.00 20.00 H new ATOM 424 N CYS A 32 21.136 21.369 22.259 1.00 20.00 N ATOM 425 CA CYS A 32 22.479 21.055 21.786 1.00 20.00 C ATOM 426 C CYS A 32 23.488 21.139 22.939 1.00 20.00 C ATOM 427 O CYS A 32 23.257 21.833 23.930 1.00 20.00 O ATOM 428 CB CYS A 32 22.864 22.027 20.661 1.00 20.00 C ATOM 429 SG CYS A 32 22.546 21.419 18.988 1.00 20.00 S ATOM 0 H CYS A 32 21.122 22.186 22.870 1.00 20.00 H new ATOM 0 HA CYS A 32 22.493 20.036 21.399 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.317 22.959 20.803 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.924 22.262 20.751 1.00 20.00 H new ATOM 434 N ASP A 33 24.632 20.453 22.793 1.00 20.00 N ATOM 435 CA ASP A 33 25.706 20.467 23.786 1.00 20.00 C ATOM 436 C ASP A 33 26.589 21.719 23.648 1.00 20.00 C ATOM 437 O ASP A 33 26.651 22.331 22.581 1.00 20.00 O ATOM 438 CB ASP A 33 26.532 19.172 23.683 1.00 20.00 C ATOM 439 CG ASP A 33 27.639 19.214 22.627 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.795 19.492 23.017 1.00 20.00 O ATOM 441 OD2 ASP A 33 27.327 18.956 21.444 1.00 20.00 O ATOM 0 H ASP A 33 24.834 19.873 21.979 1.00 20.00 H new ATOM 0 HA ASP A 33 25.259 20.511 24.779 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.980 18.962 24.654 1.00 20.00 H new ATOM 0 HB3 ASP A 33 25.861 18.344 23.456 1.00 20.00 H new ATOM 446 N LEU A 34 27.323 22.043 24.720 1.00 20.00 N ATOM 447 CA LEU A 34 28.354 23.077 24.772 1.00 20.00 C ATOM 448 C LEU A 34 29.718 22.552 25.235 1.00 20.00 C ATOM 449 O LEU A 34 30.642 23.339 25.432 1.00 20.00 O ATOM 450 CB LEU A 34 27.842 24.256 25.609 1.00 20.00 C ATOM 451 CG LEU A 34 27.477 23.991 27.085 1.00 20.00 C ATOM 452 CD1 LEU A 34 28.655 23.635 28.001 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.790 25.241 27.653 1.00 20.00 C ATOM 0 H LEU A 34 27.206 21.567 25.614 1.00 20.00 H new ATOM 0 HA LEU A 34 28.541 23.429 23.757 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.603 25.036 25.588 1.00 20.00 H new ATOM 0 HB3 LEU A 34 26.959 24.659 25.114 1.00 20.00 H new ATOM 0 HG LEU A 34 26.829 23.114 27.073 1.00 20.00 H new ATOM 0 HD11 LEU A 34 28.290 23.469 29.015 1.00 20.00 H new ATOM 0 HD12 LEU A 34 29.139 22.729 27.636 1.00 20.00 H new ATOM 0 HD13 LEU A 34 29.374 24.454 28.004 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.526 25.069 28.696 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.469 26.091 27.586 1.00 20.00 H new ATOM 0 HD23 LEU A 34 25.887 25.452 27.080 1.00 20.00 H new