USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 2 SER OG : rot 107:sc= 1.3 USER MOD Single : A 4 THR OG1 : rot 86:sc= 0.00136 USER MOD Single : A 6 SER OG : rot -33:sc= 0.423 USER MOD Single : A 7 LYS NZ :NH3+ 135:sc= -1.83 (180deg=-2.44!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.162 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0134 (180deg=-0.237) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.44 F(o=-2.3,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0764 K(o=-0.076,f=-2.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -10:sc= 0.477 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.907 -1.540 -2.729 1.00 1.00 N ATOM 20 CA SER A 2 4.702 -2.793 -2.939 1.00 1.00 C ATOM 21 C SER A 2 6.197 -2.581 -2.726 1.00 1.00 C ATOM 22 O SER A 2 6.806 -1.773 -3.398 1.00 1.00 O ATOM 23 CB SER A 2 4.431 -3.286 -4.374 1.00 1.00 C ATOM 24 OG SER A 2 5.281 -4.412 -4.547 1.00 1.00 O ATOM 0 HA SER A 2 4.392 -3.534 -2.202 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.384 -3.559 -4.506 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.652 -2.509 -5.106 1.00 1.00 H new ATOM 0 HG SER A 2 4.744 -5.232 -4.539 1.00 1.00 H new ATOM 30 N CYS A 3 6.730 -3.325 -1.785 1.00 1.00 N ATOM 31 CA CYS A 3 8.196 -3.192 -1.494 1.00 1.00 C ATOM 32 C CYS A 3 8.896 -4.527 -1.759 1.00 1.00 C ATOM 33 O CYS A 3 8.259 -5.475 -2.176 1.00 1.00 O ATOM 34 CB CYS A 3 8.353 -2.768 -0.038 1.00 1.00 C ATOM 35 SG CYS A 3 7.619 -3.918 1.124 1.00 1.00 S ATOM 0 H CYS A 3 6.227 -4.005 -1.216 1.00 1.00 H new ATOM 0 HA CYS A 3 8.653 -2.442 -2.140 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.414 -2.662 0.189 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.898 -1.787 0.098 1.00 1.00 H new ATOM 40 N THR A 4 10.184 -4.574 -1.519 1.00 1.00 N ATOM 41 CA THR A 4 10.950 -5.839 -1.751 1.00 1.00 C ATOM 42 C THR A 4 11.601 -6.330 -0.454 1.00 1.00 C ATOM 43 O THR A 4 11.524 -7.500 -0.130 1.00 1.00 O ATOM 44 CB THR A 4 12.024 -5.559 -2.821 1.00 1.00 C ATOM 45 OG1 THR A 4 11.311 -5.084 -3.957 1.00 1.00 O ATOM 46 CG2 THR A 4 12.684 -6.861 -3.315 1.00 1.00 C ATOM 0 H THR A 4 10.738 -3.791 -1.172 1.00 1.00 H new ATOM 0 HA THR A 4 10.273 -6.622 -2.092 1.00 1.00 H new ATOM 0 HB THR A 4 12.773 -4.884 -2.407 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.175 -4.117 -3.877 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.436 -6.625 -4.068 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.159 -7.369 -2.476 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.925 -7.511 -3.751 1.00 1.00 H new ATOM 54 N GLY A 5 12.217 -5.412 0.226 1.00 1.00 N ATOM 55 CA GLY A 5 12.899 -5.741 1.516 1.00 1.00 C ATOM 56 C GLY A 5 12.694 -4.650 2.566 1.00 1.00 C ATOM 57 O GLY A 5 12.004 -3.674 2.342 1.00 1.00 O ATOM 0 H GLY A 5 12.282 -4.434 -0.055 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.516 -6.688 1.897 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.966 -5.877 1.338 1.00 1.00 H new ATOM 61 N SER A 6 13.318 -4.871 3.695 1.00 1.00 N ATOM 62 CA SER A 6 13.241 -3.912 4.843 1.00 1.00 C ATOM 63 C SER A 6 14.029 -2.625 4.498 1.00 1.00 C ATOM 64 O SER A 6 14.021 -1.679 5.257 1.00 1.00 O ATOM 65 CB SER A 6 13.837 -4.618 6.087 1.00 1.00 C ATOM 66 OG SER A 6 13.759 -3.700 7.171 1.00 1.00 O ATOM 0 H SER A 6 13.892 -5.695 3.875 1.00 1.00 H new ATOM 0 HA SER A 6 12.210 -3.623 5.047 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.283 -5.529 6.314 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.871 -4.911 5.905 1.00 1.00 H new ATOM 0 HG SER A 6 13.874 -2.787 6.835 1.00 1.00 H new ATOM 72 N LYS A 7 14.666 -2.647 3.351 1.00 1.00 N ATOM 73 CA LYS A 7 15.494 -1.518 2.824 1.00 1.00 C ATOM 74 C LYS A 7 14.615 -0.757 1.863 1.00 1.00 C ATOM 75 O LYS A 7 14.632 0.444 1.832 1.00 1.00 O ATOM 76 CB LYS A 7 16.736 -2.060 2.083 1.00 1.00 C ATOM 77 CG LYS A 7 17.805 -2.617 3.068 1.00 1.00 C ATOM 78 CD LYS A 7 17.278 -3.754 3.981 1.00 1.00 C ATOM 79 CE LYS A 7 16.666 -4.875 3.128 1.00 1.00 C ATOM 80 NZ LYS A 7 16.277 -6.028 3.989 1.00 1.00 N ATOM 0 H LYS A 7 14.641 -3.452 2.725 1.00 1.00 H new ATOM 0 HA LYS A 7 15.846 -0.880 3.635 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.432 -2.848 1.394 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.176 -1.264 1.482 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.656 -2.987 2.496 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.171 -1.802 3.692 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.092 -4.151 4.587 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.530 -3.361 4.670 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.792 -4.500 2.595 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.383 -5.201 2.375 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 15.330 -6.360 3.717 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.963 -6.800 3.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 16.267 -5.729 4.985 1.00 1.00 H new ATOM 94 N ASP A 8 13.866 -1.514 1.096 1.00 1.00 N ATOM 95 CA ASP A 8 12.928 -0.910 0.108 1.00 1.00 C ATOM 96 C ASP A 8 12.043 -0.062 1.043 1.00 1.00 C ATOM 97 O ASP A 8 11.794 1.089 0.812 1.00 1.00 O ATOM 98 CB ASP A 8 12.147 -2.048 -0.560 1.00 1.00 C ATOM 99 CG ASP A 8 11.199 -1.524 -1.657 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.386 -0.672 -1.334 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.337 -2.015 -2.765 1.00 1.00 O ATOM 0 H ASP A 8 13.868 -2.534 1.116 1.00 1.00 H new ATOM 0 HA ASP A 8 13.369 -0.330 -0.702 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.846 -2.763 -0.994 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.570 -2.584 0.193 1.00 1.00 H new ATOM 106 N CYS A 9 11.607 -0.744 2.076 1.00 1.00 N ATOM 107 CA CYS A 9 10.742 -0.153 3.131 1.00 1.00 C ATOM 108 C CYS A 9 11.522 0.826 4.029 1.00 1.00 C ATOM 109 O CYS A 9 10.888 1.637 4.686 1.00 1.00 O ATOM 110 CB CYS A 9 10.155 -1.319 3.927 1.00 1.00 C ATOM 111 SG CYS A 9 8.756 -0.980 5.019 1.00 1.00 S ATOM 0 H CYS A 9 11.829 -1.727 2.230 1.00 1.00 H new ATOM 0 HA CYS A 9 9.944 0.441 2.685 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.846 -2.086 3.217 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.955 -1.747 4.532 1.00 1.00 H new ATOM 116 N TYR A 10 12.845 0.769 4.072 1.00 1.00 N ATOM 117 CA TYR A 10 13.590 1.744 4.934 1.00 1.00 C ATOM 118 C TYR A 10 13.519 3.185 4.395 1.00 1.00 C ATOM 119 O TYR A 10 13.562 4.124 5.164 1.00 1.00 O ATOM 120 CB TYR A 10 15.075 1.405 5.026 1.00 1.00 C ATOM 121 CG TYR A 10 15.445 0.429 6.176 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.765 0.438 7.387 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.478 -0.464 6.021 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.105 -0.416 8.398 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.816 -1.336 7.036 1.00 1.00 C ATOM 126 CZ TYR A 10 16.132 -1.318 8.232 1.00 1.00 C ATOM 127 OH TYR A 10 16.468 -2.190 9.249 1.00 1.00 O ATOM 0 H TYR A 10 13.423 0.104 3.558 1.00 1.00 H new ATOM 0 HA TYR A 10 13.105 1.673 5.908 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.394 0.968 4.080 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.638 2.329 5.156 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.952 1.134 7.532 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.032 -0.484 5.094 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.565 -0.383 9.333 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.624 -2.038 6.892 1.00 1.00 H new ATOM 0 HH TYR A 10 17.214 -2.757 8.961 1.00 1.00 H new ATOM 137 N ALA A 11 13.419 3.327 3.098 1.00 1.00 N ATOM 138 CA ALA A 11 13.341 4.698 2.491 1.00 1.00 C ATOM 139 C ALA A 11 12.045 5.450 2.894 1.00 1.00 C ATOM 140 O ALA A 11 12.130 6.604 3.275 1.00 1.00 O ATOM 141 CB ALA A 11 13.431 4.557 0.956 1.00 1.00 C ATOM 0 H ALA A 11 13.388 2.556 2.431 1.00 1.00 H new ATOM 0 HA ALA A 11 14.172 5.294 2.869 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.376 5.544 0.496 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.376 4.084 0.689 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.604 3.943 0.598 1.00 1.00 H new ATOM 147 N PRO A 12 10.888 4.817 2.821 1.00 1.00 N ATOM 148 CA PRO A 12 9.597 5.429 3.236 1.00 1.00 C ATOM 149 C PRO A 12 9.670 5.457 4.761 1.00 1.00 C ATOM 150 O PRO A 12 9.363 6.466 5.353 1.00 1.00 O ATOM 151 CB PRO A 12 8.528 4.502 2.662 1.00 1.00 C ATOM 152 CG PRO A 12 9.211 3.135 2.770 1.00 1.00 C ATOM 153 CD PRO A 12 10.672 3.428 2.345 1.00 1.00 C ATOM 0 HA PRO A 12 9.379 6.439 2.889 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.601 4.543 3.234 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.278 4.754 1.631 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.159 2.739 3.784 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.742 2.399 2.117 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.373 2.731 2.804 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.802 3.347 1.266 1.00 1.00 H new ATOM 161 N CYS A 13 10.062 4.342 5.339 1.00 1.00 N ATOM 162 CA CYS A 13 10.190 4.245 6.853 1.00 1.00 C ATOM 163 C CYS A 13 10.801 5.535 7.424 1.00 1.00 C ATOM 164 O CYS A 13 10.297 6.183 8.326 1.00 1.00 O ATOM 165 CB CYS A 13 11.098 3.085 7.173 1.00 1.00 C ATOM 166 SG CYS A 13 12.019 2.976 8.729 1.00 1.00 S ATOM 0 H CYS A 13 10.302 3.488 4.836 1.00 1.00 H new ATOM 0 HA CYS A 13 9.204 4.101 7.295 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.489 2.184 7.106 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.833 3.033 6.370 1.00 1.00 H new ATOM 171 N ARG A 14 11.920 5.802 6.810 1.00 1.00 N ATOM 172 CA ARG A 14 12.757 6.995 7.127 1.00 1.00 C ATOM 173 C ARG A 14 11.953 8.260 6.830 1.00 1.00 C ATOM 174 O ARG A 14 11.713 9.050 7.721 1.00 1.00 O ATOM 175 CB ARG A 14 14.016 6.931 6.283 1.00 1.00 C ATOM 176 CG ARG A 14 14.934 8.068 6.537 1.00 1.00 C ATOM 177 CD ARG A 14 16.218 7.918 5.705 1.00 1.00 C ATOM 178 NE ARG A 14 17.098 9.086 6.003 1.00 1.00 N ATOM 179 CZ ARG A 14 18.282 8.897 6.524 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.383 8.729 7.814 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.321 8.885 5.736 1.00 1.00 N ATOM 0 H ARG A 14 12.305 5.216 6.069 1.00 1.00 H new ATOM 0 HA ARG A 14 13.038 7.011 8.180 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.538 5.996 6.486 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.741 6.920 5.228 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.439 9.006 6.287 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.183 8.112 7.597 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.725 6.985 5.952 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.981 7.880 4.642 1.00 1.00 H new ATOM 0 HE ARG A 14 16.775 10.032 5.800 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.547 8.746 8.398 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.298 8.580 8.239 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.201 9.022 4.732 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.253 8.739 6.123 1.00 1.00 H new ATOM 195 N LYS A 15 11.573 8.391 5.581 1.00 1.00 N ATOM 196 CA LYS A 15 10.771 9.566 5.106 1.00 1.00 C ATOM 197 C LYS A 15 9.687 9.957 6.130 1.00 1.00 C ATOM 198 O LYS A 15 9.483 11.119 6.422 1.00 1.00 O ATOM 199 CB LYS A 15 10.125 9.194 3.753 1.00 1.00 C ATOM 200 CG LYS A 15 9.406 10.418 3.136 1.00 1.00 C ATOM 201 CD LYS A 15 8.696 10.022 1.812 1.00 1.00 C ATOM 202 CE LYS A 15 9.701 9.528 0.746 1.00 1.00 C ATOM 203 NZ LYS A 15 10.715 10.579 0.451 1.00 1.00 N ATOM 0 H LYS A 15 11.791 7.713 4.851 1.00 1.00 H new ATOM 0 HA LYS A 15 11.427 10.428 4.988 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.890 8.831 3.067 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.413 8.381 3.895 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.676 10.813 3.843 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.127 11.213 2.945 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.965 9.239 2.012 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.147 10.880 1.424 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.198 8.625 1.099 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.169 9.263 -0.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.251 10.315 -0.400 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.236 11.488 0.290 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.367 10.669 1.257 1.00 1.00 H new ATOM 217 N GLN A 16 9.035 8.938 6.635 1.00 1.00 N ATOM 218 CA GLN A 16 7.949 9.109 7.635 1.00 1.00 C ATOM 219 C GLN A 16 8.510 9.556 8.986 1.00 1.00 C ATOM 220 O GLN A 16 8.272 10.655 9.443 1.00 1.00 O ATOM 221 CB GLN A 16 7.202 7.764 7.820 1.00 1.00 C ATOM 222 CG GLN A 16 5.914 7.970 8.651 1.00 1.00 C ATOM 223 CD GLN A 16 5.166 6.640 8.856 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.651 5.521 8.385 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.112 6.608 9.462 1.00 1.00 N flip ATOM 0 H GLN A 16 9.221 7.967 6.383 1.00 1.00 H new ATOM 0 HA GLN A 16 7.266 9.876 7.269 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.950 7.344 6.846 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.853 7.045 8.319 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.168 8.401 9.620 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.262 8.683 8.146 1.00 1.00 H new ATOM 0 HE21 GLN A 16 3.714 7.468 9.839 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.626 5.721 9.594 1.00 1.00 H new ATOM 234 N THR A 17 9.244 8.642 9.563 1.00 1.00 N ATOM 235 CA THR A 17 9.879 8.845 10.883 1.00 1.00 C ATOM 236 C THR A 17 11.313 8.312 11.025 1.00 1.00 C ATOM 237 O THR A 17 12.185 9.026 11.482 1.00 1.00 O ATOM 238 CB THR A 17 8.914 8.192 11.912 1.00 1.00 C ATOM 239 OG1 THR A 17 9.628 8.083 13.137 1.00 1.00 O ATOM 240 CG2 THR A 17 8.509 6.749 11.502 1.00 1.00 C ATOM 0 H THR A 17 9.432 7.729 9.150 1.00 1.00 H new ATOM 0 HA THR A 17 10.017 9.914 11.046 1.00 1.00 H new ATOM 0 HB THR A 17 8.014 8.803 11.979 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.051 7.675 13.817 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.835 6.334 12.251 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.007 6.773 10.535 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.401 6.127 11.432 1.00 1.00 H new ATOM 248 N GLY A 18 11.511 7.080 10.628 1.00 1.00 N ATOM 249 CA GLY A 18 12.864 6.449 10.730 1.00 1.00 C ATOM 250 C GLY A 18 12.726 5.309 11.733 1.00 1.00 C ATOM 251 O GLY A 18 13.237 5.366 12.836 1.00 1.00 O ATOM 0 H GLY A 18 10.787 6.479 10.234 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.194 6.077 9.760 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.607 7.173 11.063 1.00 1.00 H new ATOM 255 N CYS A 19 12.020 4.302 11.294 1.00 1.00 N ATOM 256 CA CYS A 19 11.766 3.088 12.127 1.00 1.00 C ATOM 257 C CYS A 19 13.089 2.295 12.294 1.00 1.00 C ATOM 258 O CYS A 19 13.920 2.340 11.404 1.00 1.00 O ATOM 259 CB CYS A 19 10.702 2.252 11.396 1.00 1.00 C ATOM 260 SG CYS A 19 11.212 1.489 9.833 1.00 1.00 S ATOM 0 H CYS A 19 11.597 4.269 10.367 1.00 1.00 H new ATOM 0 HA CYS A 19 11.410 3.349 13.124 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.366 1.462 12.068 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.841 2.891 11.200 1.00 1.00 H new ATOM 265 N PRO A 20 13.265 1.598 13.399 1.00 1.00 N ATOM 266 CA PRO A 20 14.477 0.759 13.657 1.00 1.00 C ATOM 267 C PRO A 20 14.675 -0.215 12.503 1.00 1.00 C ATOM 268 O PRO A 20 15.662 -0.187 11.795 1.00 1.00 O ATOM 269 CB PRO A 20 14.184 0.106 15.023 1.00 1.00 C ATOM 270 CG PRO A 20 12.637 0.150 15.129 1.00 1.00 C ATOM 271 CD PRO A 20 12.299 1.517 14.533 1.00 1.00 C ATOM 0 HA PRO A 20 15.420 1.304 13.705 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.559 -0.916 15.066 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.657 0.654 15.838 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.170 -0.662 14.572 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.299 0.064 16.162 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.264 1.572 14.194 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.442 2.324 15.252 1.00 1.00 H new ATOM 279 N ASN A 21 13.689 -1.062 12.379 1.00 1.00 N ATOM 280 CA ASN A 21 13.629 -2.110 11.343 1.00 1.00 C ATOM 281 C ASN A 21 12.317 -1.842 10.604 1.00 1.00 C ATOM 282 O ASN A 21 11.543 -1.014 11.043 1.00 1.00 O ATOM 283 CB ASN A 21 13.604 -3.500 12.006 1.00 1.00 C ATOM 284 CG ASN A 21 14.913 -3.727 12.772 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.223 -3.039 13.727 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.711 -4.682 12.389 1.00 1.00 N ATOM 0 H ASN A 21 12.878 -1.060 12.998 1.00 1.00 H new ATOM 0 HA ASN A 21 14.489 -2.093 10.673 1.00 1.00 H new ATOM 0 HB2 ASN A 21 12.755 -3.575 12.686 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.475 -4.273 11.249 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.585 -4.847 12.888 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.462 -5.265 11.590 1.00 1.00 H new ATOM 293 N ALA A 22 12.087 -2.523 9.513 1.00 1.00 N ATOM 294 CA ALA A 22 10.814 -2.295 8.759 1.00 1.00 C ATOM 295 C ALA A 22 10.120 -3.633 8.511 1.00 1.00 C ATOM 296 O ALA A 22 10.722 -4.680 8.659 1.00 1.00 O ATOM 297 CB ALA A 22 11.143 -1.611 7.434 1.00 1.00 C ATOM 0 H ALA A 22 12.715 -3.220 9.113 1.00 1.00 H new ATOM 0 HA ALA A 22 10.143 -1.659 9.336 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.223 -1.439 6.875 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.633 -0.657 7.629 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.808 -2.248 6.851 1.00 1.00 H new ATOM 303 N LYS A 23 8.870 -3.550 8.139 1.00 1.00 N ATOM 304 CA LYS A 23 8.062 -4.779 7.860 1.00 1.00 C ATOM 305 C LYS A 23 7.607 -4.661 6.401 1.00 1.00 C ATOM 306 O LYS A 23 6.621 -4.020 6.103 1.00 1.00 O ATOM 307 CB LYS A 23 6.891 -4.793 8.877 1.00 1.00 C ATOM 308 CG LYS A 23 5.879 -5.938 8.591 1.00 1.00 C ATOM 309 CD LYS A 23 6.540 -7.341 8.669 1.00 1.00 C ATOM 310 CE LYS A 23 7.091 -7.618 10.084 1.00 1.00 C ATOM 311 NZ LYS A 23 7.661 -8.992 10.145 1.00 1.00 N ATOM 0 H LYS A 23 8.366 -2.672 8.014 1.00 1.00 H new ATOM 0 HA LYS A 23 8.603 -5.718 7.976 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.289 -4.906 9.885 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.372 -3.835 8.844 1.00 1.00 H new ATOM 0 HG2 LYS A 23 5.060 -5.884 9.309 1.00 1.00 H new ATOM 0 HG3 LYS A 23 5.445 -5.798 7.601 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.810 -8.106 8.404 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.349 -7.406 7.941 1.00 1.00 H new ATOM 0 HE2 LYS A 23 7.858 -6.885 10.335 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.295 -7.512 10.821 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 8.030 -9.173 11.100 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 6.919 -9.686 9.924 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.433 -9.079 9.453 1.00 1.00 H new ATOM 325 N CYS A 24 8.349 -5.296 5.527 1.00 1.00 N ATOM 326 CA CYS A 24 8.008 -5.243 4.072 1.00 1.00 C ATOM 327 C CYS A 24 7.274 -6.444 3.462 1.00 1.00 C ATOM 328 O CYS A 24 7.528 -7.588 3.783 1.00 1.00 O ATOM 329 CB CYS A 24 9.297 -5.040 3.279 1.00 1.00 C ATOM 330 SG CYS A 24 9.096 -5.242 1.496 1.00 1.00 S ATOM 0 H CYS A 24 9.175 -5.848 5.758 1.00 1.00 H new ATOM 0 HA CYS A 24 7.296 -4.421 4.005 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.683 -4.041 3.481 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.046 -5.748 3.633 1.00 1.00 H new ATOM 335 N ILE A 25 6.366 -6.081 2.582 1.00 1.00 N ATOM 336 CA ILE A 25 5.510 -7.026 1.827 1.00 1.00 C ATOM 337 C ILE A 25 5.573 -6.635 0.324 1.00 1.00 C ATOM 338 O ILE A 25 5.658 -5.467 -0.016 1.00 1.00 O ATOM 339 CB ILE A 25 4.056 -6.918 2.338 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.032 -6.882 3.897 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.291 -8.172 1.862 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.687 -6.346 4.371 1.00 1.00 C ATOM 0 H ILE A 25 6.183 -5.104 2.353 1.00 1.00 H new ATOM 0 HA ILE A 25 5.855 -8.051 1.962 1.00 1.00 H new ATOM 0 HB ILE A 25 3.599 -6.006 1.955 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.199 -7.882 4.297 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.839 -6.251 4.269 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.259 -8.122 2.209 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.306 -8.216 0.773 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.768 -9.065 2.267 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.669 -6.320 5.461 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.539 -5.339 3.982 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.889 -6.995 4.010 1.00 1.00 H new ATOM 354 N ASN A 26 5.500 -7.634 -0.507 1.00 1.00 N ATOM 355 CA ASN A 26 5.552 -7.389 -1.988 1.00 1.00 C ATOM 356 C ASN A 26 4.285 -6.696 -2.513 1.00 1.00 C ATOM 357 O ASN A 26 4.076 -6.579 -3.706 1.00 1.00 O ATOM 358 CB ASN A 26 5.748 -8.747 -2.688 1.00 1.00 C ATOM 359 CG ASN A 26 7.079 -9.356 -2.229 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.138 -8.798 -2.436 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.067 -10.498 -1.597 1.00 1.00 N ATOM 0 H ASN A 26 5.407 -8.612 -0.233 1.00 1.00 H new ATOM 0 HA ASN A 26 6.382 -6.716 -2.203 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.924 -9.418 -2.447 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.746 -8.617 -3.770 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.942 -10.915 -1.281 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.182 -10.973 -1.419 1.00 1.00 H new ATOM 368 N LYS A 27 3.482 -6.260 -1.580 1.00 1.00 N ATOM 369 CA LYS A 27 2.219 -5.558 -1.840 1.00 1.00 C ATOM 370 C LYS A 27 2.304 -4.159 -1.216 1.00 1.00 C ATOM 371 O LYS A 27 1.865 -3.194 -1.806 1.00 1.00 O ATOM 372 CB LYS A 27 1.065 -6.308 -1.188 1.00 1.00 C ATOM 373 CG LYS A 27 1.128 -7.869 -1.309 1.00 1.00 C ATOM 374 CD LYS A 27 1.424 -8.426 -2.725 1.00 1.00 C ATOM 375 CE LYS A 27 0.658 -7.651 -3.782 1.00 1.00 C ATOM 376 NZ LYS A 27 0.632 -8.405 -5.068 1.00 1.00 N ATOM 0 H LYS A 27 3.678 -6.378 -0.586 1.00 1.00 H new ATOM 0 HA LYS A 27 2.051 -5.496 -2.915 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.032 -6.043 -0.131 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.132 -5.963 -1.633 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.895 -8.236 -0.627 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.177 -8.279 -0.970 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.493 -8.366 -2.928 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.150 -9.480 -2.771 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.361 -7.469 -3.440 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.122 -6.677 -3.934 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.104 -7.860 -5.779 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.605 -8.557 -5.401 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.168 -9.324 -4.922 1.00 1.00 H new ATOM 390 N SER A 28 2.873 -4.112 -0.032 1.00 1.00 N ATOM 391 CA SER A 28 3.026 -2.828 0.701 1.00 1.00 C ATOM 392 C SER A 28 4.156 -2.905 1.729 1.00 1.00 C ATOM 393 O SER A 28 4.691 -3.963 1.989 1.00 1.00 O ATOM 394 CB SER A 28 1.711 -2.487 1.437 1.00 1.00 C ATOM 395 OG SER A 28 0.758 -2.260 0.409 1.00 1.00 O ATOM 0 H SER A 28 3.241 -4.927 0.459 1.00 1.00 H new ATOM 0 HA SER A 28 3.266 -2.055 -0.029 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.401 -3.304 2.088 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.829 -1.605 2.066 1.00 1.00 H new ATOM 0 HG SER A 28 1.215 -2.216 -0.457 1.00 1.00 H new ATOM 401 N CYS A 29 4.471 -1.767 2.285 1.00 1.00 N ATOM 402 CA CYS A 29 5.535 -1.652 3.309 1.00 1.00 C ATOM 403 C CYS A 29 4.944 -1.119 4.606 1.00 1.00 C ATOM 404 O CYS A 29 3.974 -0.384 4.599 1.00 1.00 O ATOM 405 CB CYS A 29 6.629 -0.718 2.805 1.00 1.00 C ATOM 406 SG CYS A 29 7.568 0.273 3.987 1.00 1.00 S ATOM 0 H CYS A 29 4.014 -0.883 2.059 1.00 1.00 H new ATOM 0 HA CYS A 29 5.967 -2.635 3.497 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.343 -1.323 2.246 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.170 -0.030 2.095 1.00 1.00 H new ATOM 411 N LYS A 30 5.571 -1.522 5.679 1.00 1.00 N ATOM 412 CA LYS A 30 5.136 -1.106 7.042 1.00 1.00 C ATOM 413 C LYS A 30 6.307 -0.606 7.895 1.00 1.00 C ATOM 414 O LYS A 30 7.458 -0.944 7.673 1.00 1.00 O ATOM 415 CB LYS A 30 4.475 -2.308 7.729 1.00 1.00 C ATOM 416 CG LYS A 30 3.079 -2.604 7.141 1.00 1.00 C ATOM 417 CD LYS A 30 2.558 -3.968 7.671 1.00 1.00 C ATOM 418 CE LYS A 30 2.529 -4.012 9.217 1.00 1.00 C ATOM 419 NZ LYS A 30 1.950 -5.309 9.672 1.00 1.00 N ATOM 0 H LYS A 30 6.385 -2.136 5.666 1.00 1.00 H new ATOM 0 HA LYS A 30 4.434 -0.279 6.941 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.111 -3.186 7.617 1.00 1.00 H new ATOM 0 HB3 LYS A 30 4.386 -2.113 8.798 1.00 1.00 H new ATOM 0 HG2 LYS A 30 2.385 -1.809 7.414 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.130 -2.623 6.052 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.555 -4.149 7.284 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.194 -4.770 7.297 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.538 -3.894 9.613 1.00 1.00 H new ATOM 0 HE3 LYS A 30 1.936 -3.183 9.603 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.932 -5.335 10.712 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.981 -5.404 9.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.533 -6.093 9.316 1.00 1.00 H new ATOM 433 N CYS A 31 5.916 0.164 8.860 1.00 1.00 N ATOM 434 CA CYS A 31 6.856 0.793 9.836 1.00 1.00 C ATOM 435 C CYS A 31 6.780 -0.016 11.119 1.00 1.00 C ATOM 436 O CYS A 31 5.792 -0.682 11.365 1.00 1.00 O ATOM 437 CB CYS A 31 6.374 2.248 10.054 1.00 1.00 C ATOM 438 SG CYS A 31 7.226 3.390 11.176 1.00 1.00 S ATOM 0 H CYS A 31 4.937 0.398 9.025 1.00 1.00 H new ATOM 0 HA CYS A 31 7.889 0.808 9.489 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.360 2.724 9.073 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.340 2.188 10.394 1.00 1.00 H new ATOM 443 N TYR A 32 7.827 0.042 11.902 1.00 1.00 N ATOM 444 CA TYR A 32 7.883 -0.695 13.170 1.00 1.00 C ATOM 445 C TYR A 32 7.703 0.404 14.143 1.00 1.00 C ATOM 446 O TYR A 32 6.691 0.484 14.814 1.00 1.00 O ATOM 447 CB TYR A 32 9.254 -1.382 13.205 1.00 1.00 C ATOM 448 CG TYR A 32 9.078 -2.841 13.637 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.616 -3.165 14.899 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.374 -3.859 12.749 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.452 -4.485 15.264 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.210 -5.177 13.115 1.00 1.00 C ATOM 453 CZ TYR A 32 8.747 -5.501 14.373 1.00 1.00 C ATOM 454 OH TYR A 32 8.580 -6.819 14.742 1.00 1.00 O ATOM 0 H TYR A 32 8.662 0.590 11.696 1.00 1.00 H new ATOM 0 HA TYR A 32 7.155 -1.486 13.352 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.722 -1.336 12.222 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.916 -0.863 13.898 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.382 -2.380 15.603 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.737 -3.619 11.760 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.091 -4.727 16.253 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.446 -5.962 12.412 1.00 1.00 H new ATOM 0 HH TYR A 32 8.833 -7.402 13.996 1.00 1.00 H new ATOM 464 N GLY A 33 8.716 1.214 14.174 1.00 1.00 N ATOM 465 CA GLY A 33 8.794 2.390 15.000 1.00 1.00 C ATOM 466 C GLY A 33 7.420 3.004 15.284 1.00 1.00 C ATOM 467 O GLY A 33 7.036 3.296 16.399 1.00 1.00 O ATOM 0 H GLY A 33 9.548 1.072 13.602 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.276 2.135 15.944 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.425 3.132 14.510 1.00 1.00 H new ATOM 471 N CYS A 34 6.754 3.156 14.165 1.00 1.00 N ATOM 472 CA CYS A 34 5.394 3.719 14.057 1.00 1.00 C ATOM 473 C CYS A 34 4.437 2.688 13.435 1.00 1.00 C ATOM 474 O CYS A 34 4.829 1.608 13.035 1.00 1.00 O ATOM 475 CB CYS A 34 5.469 4.976 13.193 1.00 1.00 C ATOM 476 SG CYS A 34 5.878 4.873 11.431 1.00 1.00 S ATOM 0 H CYS A 34 7.142 2.887 13.261 1.00 1.00 H new ATOM 0 HA CYS A 34 5.010 3.971 15.046 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.502 5.473 13.268 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.204 5.637 13.653 1.00 1.00 H new