USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 1 LYS N :NH3+ -140:sc= 0.073 (180deg=-0.137) USER MOD Single : A 1 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0011) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -41:sc= 0.0183 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -140:sc= 0.132 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.000227 K(o=-0.00023,f=-0.54) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.971 25.630 29.128 1.00 0.00 N ATOM 2 CA LYS A 1 17.490 24.464 28.356 1.00 0.00 C ATOM 3 C LYS A 1 18.444 24.044 27.289 1.00 0.00 C ATOM 4 O LYS A 1 19.410 24.770 27.058 1.00 0.00 O ATOM 5 CB LYS A 1 16.129 24.805 27.725 1.00 0.00 C ATOM 6 CG LYS A 1 15.063 25.350 28.678 1.00 0.00 C ATOM 7 CD LYS A 1 13.686 25.448 28.018 1.00 0.00 C ATOM 8 CE LYS A 1 13.594 26.298 26.750 1.00 0.00 C ATOM 9 NZ LYS A 1 14.072 27.680 26.986 1.00 0.00 N ATOM 0 H1 LYS A 1 17.745 25.497 30.134 1.00 0.00 H new ATOM 0 H2 LYS A 1 19.001 25.722 29.013 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.506 26.493 28.780 1.00 0.00 H new ATOM 0 HA LYS A 1 17.398 23.628 29.049 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.291 25.539 26.936 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.737 23.906 27.249 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.998 24.704 29.554 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.365 26.336 29.031 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.351 24.439 27.777 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.985 25.850 28.750 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.186 25.838 25.959 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.561 26.324 26.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.980 28.233 26.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.502 28.121 27.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.070 27.657 27.278 1.00 0.00 H new ATOM 25 N PRO A 2 18.283 22.944 26.616 1.00 0.00 N ATOM 26 CA PRO A 2 19.157 22.579 25.541 1.00 0.00 C ATOM 27 C PRO A 2 19.239 23.489 24.364 1.00 0.00 C ATOM 28 O PRO A 2 18.240 23.730 23.688 1.00 0.00 O ATOM 29 CB PRO A 2 18.639 21.215 25.091 1.00 0.00 C ATOM 30 CG PRO A 2 18.178 20.575 26.410 1.00 0.00 C ATOM 31 CD PRO A 2 17.582 21.785 27.147 1.00 0.00 C ATOM 0 HA PRO A 2 20.178 22.611 25.923 1.00 0.00 H new ATOM 0 HB2 PRO A 2 17.819 21.308 24.378 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.418 20.626 24.606 1.00 0.00 H new ATOM 0 HG2 PRO A 2 17.440 19.789 26.249 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.006 20.127 26.960 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.509 21.861 26.973 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.725 21.699 28.224 1.00 0.00 H new ATOM 39 N LYS A 3 20.451 23.985 24.051 1.00 0.00 N ATOM 40 CA LYS A 3 20.693 24.879 22.961 1.00 0.00 C ATOM 41 C LYS A 3 21.213 24.174 21.756 1.00 0.00 C ATOM 42 O LYS A 3 20.940 24.585 20.630 1.00 0.00 O ATOM 43 CB LYS A 3 21.686 25.967 23.400 1.00 0.00 C ATOM 44 CG LYS A 3 21.889 27.131 22.428 1.00 0.00 C ATOM 45 CD LYS A 3 20.657 28.009 22.200 1.00 0.00 C ATOM 46 CE LYS A 3 20.953 29.180 21.262 1.00 0.00 C ATOM 47 NZ LYS A 3 19.767 30.033 21.035 1.00 0.00 N ATOM 0 H LYS A 3 21.294 23.754 24.577 1.00 0.00 H new ATOM 0 HA LYS A 3 19.740 25.330 22.685 1.00 0.00 H new ATOM 0 HB2 LYS A 3 21.349 26.373 24.354 1.00 0.00 H new ATOM 0 HB3 LYS A 3 22.653 25.496 23.577 1.00 0.00 H new ATOM 0 HG2 LYS A 3 22.699 27.758 22.801 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.213 26.730 21.468 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.853 27.404 21.781 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.303 28.392 23.157 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.757 29.784 21.682 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.309 28.796 20.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.017 30.812 20.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.007 29.465 20.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.441 30.423 21.942 1.00 0.00 H new ATOM 61 N CYS A 4 21.972 23.080 21.951 1.00 0.00 N ATOM 62 CA CYS A 4 22.599 22.258 20.962 1.00 0.00 C ATOM 63 C CYS A 4 23.585 22.864 20.024 1.00 0.00 C ATOM 64 O CYS A 4 23.669 24.067 19.780 1.00 0.00 O ATOM 65 CB CYS A 4 21.619 21.352 20.199 1.00 0.00 C ATOM 66 SG CYS A 4 20.690 22.125 18.842 1.00 0.00 S ATOM 0 H CYS A 4 22.164 22.740 22.894 1.00 0.00 H new ATOM 0 HA CYS A 4 23.228 21.662 21.623 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.179 20.510 19.793 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.904 20.945 20.914 1.00 0.00 H new ATOM 71 N GLY A 5 24.430 21.981 19.464 1.00 0.00 N ATOM 72 CA GLY A 5 25.338 22.296 18.405 1.00 0.00 C ATOM 73 C GLY A 5 26.613 22.901 18.883 1.00 0.00 C ATOM 74 O GLY A 5 27.493 23.186 18.072 1.00 0.00 O ATOM 0 H GLY A 5 24.483 21.007 19.761 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.562 21.388 17.846 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.854 22.985 17.713 1.00 0.00 H new ATOM 78 N LEU A 6 26.730 23.105 20.207 1.00 0.00 N ATOM 79 CA LEU A 6 27.784 23.872 20.793 1.00 0.00 C ATOM 80 C LEU A 6 28.849 22.930 21.236 1.00 0.00 C ATOM 81 O LEU A 6 29.466 22.254 20.413 1.00 0.00 O ATOM 82 CB LEU A 6 27.296 24.745 21.962 1.00 0.00 C ATOM 83 CG LEU A 6 26.243 25.791 21.562 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.547 26.372 22.805 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.834 26.935 20.721 1.00 0.00 C ATOM 0 H LEU A 6 26.073 22.726 20.889 1.00 0.00 H new ATOM 0 HA LEU A 6 28.175 24.565 20.048 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.877 24.100 22.734 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.152 25.256 22.403 1.00 0.00 H new ATOM 0 HG LEU A 6 25.512 25.269 20.945 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.806 27.110 22.496 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.053 25.570 23.354 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.288 26.849 23.447 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.046 27.644 20.467 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.610 27.444 21.293 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.265 26.529 19.806 1.00 0.00 H new ATOM 97 N CYS A 7 29.065 22.820 22.559 1.00 0.00 N ATOM 98 CA CYS A 7 30.091 21.965 23.073 1.00 0.00 C ATOM 99 C CYS A 7 29.725 21.296 24.352 1.00 0.00 C ATOM 100 O CYS A 7 29.413 21.919 25.365 1.00 0.00 O ATOM 101 CB CYS A 7 31.429 22.664 23.370 1.00 0.00 C ATOM 102 SG CYS A 7 32.175 23.471 21.925 1.00 0.00 S ATOM 0 H CYS A 7 28.532 23.320 23.270 1.00 0.00 H new ATOM 0 HA CYS A 7 30.201 21.253 22.255 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.273 23.409 24.150 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.131 21.930 23.767 1.00 0.00 H new ATOM 107 N ARG A 8 29.729 19.952 24.289 1.00 0.00 N ATOM 108 CA ARG A 8 29.190 19.028 25.240 1.00 0.00 C ATOM 109 C ARG A 8 27.736 19.282 25.445 1.00 0.00 C ATOM 110 O ARG A 8 27.138 18.948 26.466 1.00 0.00 O ATOM 111 CB ARG A 8 30.024 18.970 26.531 1.00 0.00 C ATOM 112 CG ARG A 8 29.939 17.646 27.291 1.00 0.00 C ATOM 113 CD ARG A 8 29.133 17.637 28.590 1.00 0.00 C ATOM 114 NE ARG A 8 29.812 18.549 29.552 1.00 0.00 N ATOM 115 CZ ARG A 8 29.202 19.043 30.670 1.00 0.00 C ATOM 116 NH1 ARG A 8 27.912 18.731 30.989 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.887 19.869 31.512 1.00 0.00 N ATOM 0 H ARG A 8 30.150 19.468 23.496 1.00 0.00 H new ATOM 0 HA ARG A 8 29.264 18.019 24.835 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.067 19.163 26.282 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.700 19.774 27.192 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.510 16.899 26.622 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.954 17.323 27.521 1.00 0.00 H new ATOM 0 HD2 ARG A 8 28.110 17.967 28.407 1.00 0.00 H new ATOM 0 HD3 ARG A 8 29.075 16.627 28.997 1.00 0.00 H new ATOM 0 HE ARG A 8 30.779 18.818 29.367 1.00 0.00 H new ATOM 0 HH11 ARG A 8 27.373 18.111 30.384 1.00 0.00 H new ATOM 0 HH12 ARG A 8 27.487 19.118 31.832 1.00 0.00 H new ATOM 0 HH21 ARG A 8 30.855 20.118 31.307 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.432 20.238 32.347 1.00 0.00 H new ATOM 131 N TYR A 9 27.086 19.912 24.450 1.00 0.00 N ATOM 132 CA TYR A 9 25.782 20.456 24.669 1.00 0.00 C ATOM 133 C TYR A 9 24.799 19.384 24.345 1.00 0.00 C ATOM 134 O TYR A 9 24.255 18.705 25.215 1.00 0.00 O ATOM 135 CB TYR A 9 25.547 21.737 23.850 1.00 0.00 C ATOM 136 CG TYR A 9 25.410 22.932 24.730 1.00 0.00 C ATOM 137 CD1 TYR A 9 26.504 23.562 25.275 1.00 0.00 C ATOM 138 CD2 TYR A 9 24.162 23.438 25.011 1.00 0.00 C ATOM 139 CE1 TYR A 9 26.362 24.671 26.076 1.00 0.00 C ATOM 140 CE2 TYR A 9 23.999 24.518 25.846 1.00 0.00 C ATOM 141 CZ TYR A 9 25.105 25.140 26.374 1.00 0.00 C ATOM 142 OH TYR A 9 24.904 26.255 27.216 1.00 0.00 O ATOM 0 H TYR A 9 27.456 20.044 23.509 1.00 0.00 H new ATOM 0 HA TYR A 9 25.667 20.764 25.708 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.377 21.886 23.160 1.00 0.00 H new ATOM 0 HB3 TYR A 9 24.647 21.624 23.246 1.00 0.00 H new ATOM 0 HD1 TYR A 9 27.493 23.179 25.070 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.292 22.977 24.566 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.235 25.171 26.469 1.00 0.00 H new ATOM 0 HE2 TYR A 9 23.008 24.875 26.085 1.00 0.00 H new ATOM 0 HH TYR A 9 23.944 26.431 27.303 1.00 0.00 H new ATOM 152 N ARG A 10 24.633 19.154 23.030 1.00 0.00 N ATOM 153 CA ARG A 10 24.028 18.004 22.434 1.00 0.00 C ATOM 154 C ARG A 10 24.236 18.266 20.982 1.00 0.00 C ATOM 155 O ARG A 10 24.575 19.382 20.595 1.00 0.00 O ATOM 156 CB ARG A 10 22.612 17.536 22.810 1.00 0.00 C ATOM 157 CG ARG A 10 21.409 18.373 22.370 1.00 0.00 C ATOM 158 CD ARG A 10 20.101 17.737 22.847 1.00 0.00 C ATOM 159 NE ARG A 10 18.982 18.656 22.494 1.00 0.00 N ATOM 160 CZ ARG A 10 17.737 18.562 23.044 1.00 0.00 C ATOM 161 NH1 ARG A 10 17.381 17.557 23.898 1.00 0.00 N ATOM 162 NH2 ARG A 10 16.793 19.494 22.723 1.00 0.00 N ATOM 0 H ARG A 10 24.947 19.826 22.330 1.00 0.00 H new ATOM 0 HA ARG A 10 24.500 17.112 22.847 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.480 16.533 22.405 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.572 17.449 23.896 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.496 19.382 22.772 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.400 18.462 21.284 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.957 16.764 22.376 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.130 17.569 23.924 1.00 0.00 H new ATOM 0 HE ARG A 10 19.155 19.391 21.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.058 16.837 24.148 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.438 17.527 24.285 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.022 20.250 22.078 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.859 19.434 23.128 1.00 0.00 H new ATOM 176 N CYS A 11 24.107 17.254 20.106 1.00 0.00 N ATOM 177 CA CYS A 11 23.972 17.459 18.697 1.00 0.00 C ATOM 178 C CYS A 11 22.615 17.990 18.387 1.00 0.00 C ATOM 179 O CYS A 11 21.649 17.602 19.042 1.00 0.00 O ATOM 180 CB CYS A 11 24.098 16.157 17.888 1.00 0.00 C ATOM 181 SG CYS A 11 25.429 15.099 18.529 1.00 0.00 S ATOM 0 H CYS A 11 24.096 16.272 20.382 1.00 0.00 H new ATOM 0 HA CYS A 11 24.771 18.148 18.424 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.153 15.614 17.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.293 16.395 16.842 1.00 0.00 H new ATOM 186 N CYS A 12 22.456 18.871 17.384 1.00 0.00 N ATOM 187 CA CYS A 12 21.135 19.289 17.027 1.00 0.00 C ATOM 188 C CYS A 12 20.342 18.213 16.370 1.00 0.00 C ATOM 189 O CYS A 12 19.548 17.532 17.017 1.00 0.00 O ATOM 190 CB CYS A 12 21.170 20.601 16.224 1.00 0.00 C ATOM 191 SG CYS A 12 21.849 21.986 17.181 1.00 0.00 S ATOM 0 H CYS A 12 23.212 19.282 16.836 1.00 0.00 H new ATOM 0 HA CYS A 12 20.599 19.499 17.952 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.769 20.457 15.325 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.160 20.850 15.897 1.00 0.00 H new ATOM 196 N SER A 13 20.544 17.941 15.068 1.00 0.00 N ATOM 197 CA SER A 13 19.957 16.825 14.394 1.00 0.00 C ATOM 198 C SER A 13 20.996 15.827 14.016 1.00 0.00 C ATOM 199 O SER A 13 20.697 14.718 13.576 1.00 0.00 O ATOM 200 CB SER A 13 19.187 17.254 13.133 1.00 0.00 C ATOM 201 OG SER A 13 18.218 16.290 12.748 1.00 0.00 O ATOM 0 H SER A 13 21.134 18.515 14.466 1.00 0.00 H new ATOM 0 HA SER A 13 19.252 16.373 15.092 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.695 18.209 13.316 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.890 17.409 12.314 1.00 0.00 H new ATOM 0 HG SER A 13 18.594 15.391 12.846 1.00 0.00 H new ATOM 207 N GLY A 14 22.285 16.180 14.163 1.00 0.00 N ATOM 208 CA GLY A 14 23.396 15.413 13.690 1.00 0.00 C ATOM 209 C GLY A 14 24.240 16.268 12.807 1.00 0.00 C ATOM 210 O GLY A 14 24.535 15.930 11.662 1.00 0.00 O ATOM 0 H GLY A 14 22.566 17.040 14.634 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.984 15.046 14.531 1.00 0.00 H new ATOM 0 HA3 GLY A 14 23.043 14.539 13.142 1.00 0.00 H new ATOM 214 N GLY A 15 24.625 17.444 13.334 1.00 0.00 N ATOM 215 CA GLY A 15 25.211 18.491 12.556 1.00 0.00 C ATOM 216 C GLY A 15 25.487 19.661 13.436 1.00 0.00 C ATOM 217 O GLY A 15 24.707 20.605 13.554 1.00 0.00 O ATOM 0 H GLY A 15 24.527 17.673 14.323 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.135 18.143 12.093 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.539 18.779 11.748 1.00 0.00 H new ATOM 221 N CYS A 16 26.639 19.637 14.130 1.00 0.00 N ATOM 222 CA CYS A 16 27.047 20.741 14.945 1.00 0.00 C ATOM 223 C CYS A 16 27.441 21.946 14.165 1.00 0.00 C ATOM 224 O CYS A 16 27.667 21.930 12.957 1.00 0.00 O ATOM 225 CB CYS A 16 28.286 20.394 15.786 1.00 0.00 C ATOM 226 SG CYS A 16 27.936 19.181 17.092 1.00 0.00 S ATOM 0 H CYS A 16 27.290 18.852 14.127 1.00 0.00 H new ATOM 0 HA CYS A 16 26.169 20.950 15.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.065 20.002 15.132 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.679 21.305 16.238 1.00 0.00 H new ATOM 231 N SER A 17 27.563 23.071 14.892 1.00 0.00 N ATOM 232 CA SER A 17 28.164 24.270 14.397 1.00 0.00 C ATOM 233 C SER A 17 29.524 24.412 14.987 1.00 0.00 C ATOM 234 O SER A 17 30.462 24.821 14.306 1.00 0.00 O ATOM 235 CB SER A 17 27.292 25.490 14.736 1.00 0.00 C ATOM 236 OG SER A 17 26.065 25.427 14.025 1.00 0.00 O ATOM 0 H SER A 17 27.233 23.149 15.854 1.00 0.00 H new ATOM 0 HA SER A 17 28.248 24.213 13.312 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.098 25.521 15.808 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.822 26.408 14.481 1.00 0.00 H new ATOM 0 HG SER A 17 25.516 26.208 14.249 1.00 0.00 H new ATOM 242 N SER A 18 29.730 24.041 16.263 1.00 0.00 N ATOM 243 CA SER A 18 31.006 24.229 16.882 1.00 0.00 C ATOM 244 C SER A 18 31.906 23.061 16.670 1.00 0.00 C ATOM 245 O SER A 18 32.889 23.160 15.937 1.00 0.00 O ATOM 246 CB SER A 18 30.923 24.560 18.381 1.00 0.00 C ATOM 247 OG SER A 18 32.100 25.210 18.838 1.00 0.00 O ATOM 0 H SER A 18 29.022 23.615 16.861 1.00 0.00 H new ATOM 0 HA SER A 18 31.431 25.100 16.384 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.059 25.198 18.566 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.769 23.642 18.949 1.00 0.00 H new ATOM 0 HG SER A 18 32.334 24.875 19.729 1.00 0.00 H new ATOM 253 N GLY A 19 31.619 21.905 17.296 1.00 0.00 N ATOM 254 CA GLY A 19 32.520 20.795 17.302 1.00 0.00 C ATOM 255 C GLY A 19 32.103 19.700 16.382 1.00 0.00 C ATOM 256 O GLY A 19 32.064 19.873 15.164 1.00 0.00 O ATOM 0 H GLY A 19 30.750 21.739 17.804 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.514 21.140 17.019 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.595 20.401 18.316 1.00 0.00 H new ATOM 260 N LYS A 20 31.774 18.524 16.945 1.00 0.00 N ATOM 261 CA LYS A 20 31.665 17.300 16.213 1.00 0.00 C ATOM 262 C LYS A 20 30.949 16.313 17.069 1.00 0.00 C ATOM 263 O LYS A 20 31.532 15.594 17.878 1.00 0.00 O ATOM 264 CB LYS A 20 32.995 16.675 15.761 1.00 0.00 C ATOM 265 CG LYS A 20 33.594 17.233 14.468 1.00 0.00 C ATOM 266 CD LYS A 20 34.872 18.052 14.664 1.00 0.00 C ATOM 267 CE LYS A 20 35.506 18.448 13.328 1.00 0.00 C ATOM 268 NZ LYS A 20 36.838 19.064 13.522 1.00 0.00 N ATOM 0 H LYS A 20 31.578 18.421 17.941 1.00 0.00 H new ATOM 0 HA LYS A 20 31.131 17.547 15.295 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.724 16.804 16.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.845 15.603 15.635 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.809 16.404 13.794 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.848 17.858 13.977 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.643 18.950 15.238 1.00 0.00 H new ATOM 0 HD3 LYS A 20 35.588 17.474 15.248 1.00 0.00 H new ATOM 0 HE2 LYS A 20 35.600 17.567 12.693 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.853 19.148 12.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 37.240 19.321 12.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 36.743 19.918 14.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 37.468 18.387 13.997 1.00 0.00 H new ATOM 282 N CYS A 21 29.615 16.279 16.906 1.00 0.00 N ATOM 283 CA CYS A 21 28.643 15.371 17.434 1.00 0.00 C ATOM 284 C CYS A 21 29.118 13.972 17.622 1.00 0.00 C ATOM 285 O CYS A 21 29.417 13.269 16.659 1.00 0.00 O ATOM 286 CB CYS A 21 27.485 15.334 16.422 1.00 0.00 C ATOM 287 SG CYS A 21 26.106 14.224 16.828 1.00 0.00 S ATOM 0 H CYS A 21 29.162 16.985 16.325 1.00 0.00 H new ATOM 0 HA CYS A 21 28.373 15.733 18.426 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.092 16.345 16.313 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.886 15.042 15.452 1.00 0.00 H new ATOM 292 N VAL A 22 29.176 13.512 18.885 1.00 0.00 N ATOM 293 CA VAL A 22 29.650 12.197 19.192 1.00 0.00 C ATOM 294 C VAL A 22 28.558 11.183 19.209 1.00 0.00 C ATOM 295 O VAL A 22 28.052 10.813 18.150 1.00 0.00 O ATOM 296 CB VAL A 22 30.680 12.214 20.282 1.00 0.00 C ATOM 297 CG1 VAL A 22 30.187 12.375 21.731 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.610 10.996 20.157 1.00 0.00 C ATOM 0 H VAL A 22 28.892 14.056 19.700 1.00 0.00 H new ATOM 0 HA VAL A 22 30.244 11.804 18.367 1.00 0.00 H new ATOM 0 HB VAL A 22 31.216 13.146 20.104 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.041 12.370 22.409 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.651 13.319 21.830 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.520 11.551 21.982 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.352 11.022 20.955 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.023 10.081 20.236 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.114 11.021 19.191 1.00 0.00 H new ATOM 308 N ASN A 23 28.102 10.688 20.373 1.00 0.00 N ATOM 309 CA ASN A 23 27.034 9.742 20.465 1.00 0.00 C ATOM 310 C ASN A 23 25.722 10.425 20.646 1.00 0.00 C ATOM 311 O ASN A 23 24.652 9.849 20.459 1.00 0.00 O ATOM 312 CB ASN A 23 27.248 8.757 21.627 1.00 0.00 C ATOM 313 CG ASN A 23 28.497 7.933 21.354 1.00 0.00 C ATOM 314 OD1 ASN A 23 28.708 7.441 20.246 1.00 0.00 O ATOM 315 ND2 ASN A 23 29.359 7.759 22.392 1.00 0.00 N ATOM 0 H ASN A 23 28.488 10.954 21.279 1.00 0.00 H new ATOM 0 HA ASN A 23 27.027 9.188 19.526 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.353 9.300 22.566 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.382 8.104 21.731 1.00 0.00 H new ATOM 0 HD21 ASN A 23 30.208 7.208 22.263 1.00 0.00 H new ATOM 0 HD22 ASN A 23 29.157 8.180 23.299 1.00 0.00 H new ATOM 322 N GLY A 24 25.763 11.713 21.027 1.00 0.00 N ATOM 323 CA GLY A 24 24.596 12.533 21.132 1.00 0.00 C ATOM 324 C GLY A 24 24.920 13.871 21.702 1.00 0.00 C ATOM 325 O GLY A 24 24.041 14.628 22.110 1.00 0.00 O ATOM 0 H GLY A 24 26.628 12.197 21.268 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.146 12.655 20.147 1.00 0.00 H new ATOM 0 HA3 GLY A 24 23.857 12.037 21.761 1.00 0.00 H new ATOM 329 N ALA A 25 26.207 14.260 21.717 1.00 0.00 N ATOM 330 CA ALA A 25 26.608 15.555 22.174 1.00 0.00 C ATOM 331 C ALA A 25 27.828 15.943 21.414 1.00 0.00 C ATOM 332 O ALA A 25 28.656 15.138 20.993 1.00 0.00 O ATOM 333 CB ALA A 25 26.823 15.664 23.694 1.00 0.00 C ATOM 0 H ALA A 25 26.979 13.669 21.408 1.00 0.00 H new ATOM 0 HA ALA A 25 25.788 16.248 21.984 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.125 16.680 23.947 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.894 15.422 24.211 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.602 14.967 24.002 1.00 0.00 H new ATOM 339 N CYS A 26 27.912 17.255 21.127 1.00 0.00 N ATOM 340 CA CYS A 26 28.952 17.840 20.339 1.00 0.00 C ATOM 341 C CYS A 26 30.293 17.843 20.988 1.00 0.00 C ATOM 342 O CYS A 26 30.540 18.537 21.974 1.00 0.00 O ATOM 343 CB CYS A 26 28.527 19.284 20.022 1.00 0.00 C ATOM 344 SG CYS A 26 29.277 19.841 18.465 1.00 0.00 S ATOM 0 H CYS A 26 27.228 17.935 21.458 1.00 0.00 H new ATOM 0 HA CYS A 26 29.071 17.230 19.443 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.441 19.342 19.950 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.829 19.945 20.835 1.00 0.00 H new ATOM 349 N ASP A 27 31.196 17.044 20.394 1.00 0.00 N ATOM 350 CA ASP A 27 32.523 16.787 20.859 1.00 0.00 C ATOM 351 C ASP A 27 33.476 17.738 20.220 1.00 0.00 C ATOM 352 O ASP A 27 34.099 17.532 19.179 1.00 0.00 O ATOM 353 CB ASP A 27 32.893 15.302 20.690 1.00 0.00 C ATOM 354 CG ASP A 27 34.119 14.926 21.511 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.969 14.612 22.722 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.247 14.912 20.952 1.00 0.00 O ATOM 0 H ASP A 27 30.984 16.544 19.531 1.00 0.00 H new ATOM 0 HA ASP A 27 32.583 16.969 21.932 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.050 14.681 20.992 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.083 15.093 19.637 1.00 0.00 H new ATOM 361 N CYS A 28 33.555 18.899 20.893 1.00 0.00 N ATOM 362 CA CYS A 28 34.526 19.933 20.725 1.00 0.00 C ATOM 363 C CYS A 28 35.847 19.573 21.317 1.00 0.00 C ATOM 364 O CYS A 28 36.890 20.063 20.887 1.00 0.00 O ATOM 365 CB CYS A 28 34.083 21.245 21.394 1.00 0.00 C ATOM 366 SG CYS A 28 32.520 21.875 20.721 1.00 0.00 S ATOM 0 H CYS A 28 32.878 19.132 21.619 1.00 0.00 H new ATOM 0 HA CYS A 28 34.619 20.060 19.647 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.974 21.083 22.466 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.861 21.997 21.262 1.00 0.00 H new ATOM 371 N SER A 29 35.793 18.714 22.350 1.00 0.00 N ATOM 372 CA SER A 29 36.838 18.179 23.167 1.00 0.00 C ATOM 373 C SER A 29 38.212 18.012 22.533 1.00 0.00 C ATOM 374 O SER A 29 39.199 18.593 23.059 1.00 0.00 O ATOM 375 CB SER A 29 36.389 16.826 23.746 1.00 0.00 C ATOM 376 OG SER A 29 37.325 16.257 24.649 1.00 0.00 O ATOM 377 OXT SER A 29 38.358 17.281 21.516 1.00 0.00 O ATOM 0 H SER A 29 34.889 18.347 22.649 1.00 0.00 H new ATOM 0 HA SER A 29 36.987 18.945 23.928 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.436 16.958 24.258 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.217 16.128 22.926 1.00 0.00 H new ATOM 0 HG SER A 29 36.981 15.402 24.981 1.00 0.00 H new TER 383 SER A 29