USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 6 LYS NZ :NH3+ -137:sc= 1.14 (180deg=-1.05) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -1.74 K(o=-1.7,f=-5.2!) USER MOD Single : A 20 ASN : amide:sc= -0.823 X(o=-0.82,f=-0.8) USER MOD Single : A 24 SER OG : rot -81:sc= 0.144 USER MOD Single : A 30 SER OG : rot -75:sc= -1.8 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.02 X(o=-1,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -12.980 0.052 -3.475 1.00 0.00 N ATOM 37 CA PHE A 4 -12.711 -1.173 -2.659 1.00 0.00 C ATOM 38 C PHE A 4 -11.204 -1.302 -2.434 1.00 0.00 C ATOM 39 O PHE A 4 -10.414 -0.940 -3.289 1.00 0.00 O ATOM 40 CB PHE A 4 -13.239 -2.347 -3.490 1.00 0.00 C ATOM 41 CG PHE A 4 -13.834 -3.390 -2.571 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.137 -3.232 -2.085 1.00 0.00 C ATOM 43 CD2 PHE A 4 -13.082 -4.513 -2.202 1.00 0.00 C ATOM 44 CE1 PHE A 4 -15.688 -4.195 -1.232 1.00 0.00 C ATOM 45 CE2 PHE A 4 -13.634 -5.477 -1.348 1.00 0.00 C ATOM 46 CZ PHE A 4 -14.937 -5.317 -0.862 1.00 0.00 C ATOM 0 HA PHE A 4 -13.191 -1.140 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.992 -1.997 -4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.431 -2.783 -4.077 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.718 -2.366 -2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.076 -4.636 -2.576 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.694 -4.072 -0.859 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.054 -6.343 -1.065 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.363 -6.059 -0.202 1.00 0.00 H new ATOM 56 N CYS A 5 -10.789 -1.792 -1.297 1.00 0.00 N ATOM 57 CA CYS A 5 -9.320 -1.907 -1.036 1.00 0.00 C ATOM 58 C CYS A 5 -9.006 -2.988 0.009 1.00 0.00 C ATOM 59 O CYS A 5 -9.884 -3.501 0.681 1.00 0.00 O ATOM 60 CB CYS A 5 -8.923 -0.526 -0.501 1.00 0.00 C ATOM 61 SG CYS A 5 -9.589 -0.319 1.175 1.00 0.00 S ATOM 0 H CYS A 5 -11.395 -2.115 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.775 -2.195 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.838 -0.426 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.307 0.255 -1.157 1.00 0.00 H new ATOM 66 N LYS A 6 -7.747 -3.318 0.156 1.00 0.00 N ATOM 67 CA LYS A 6 -7.329 -4.337 1.161 1.00 0.00 C ATOM 68 C LYS A 6 -7.157 -3.653 2.522 1.00 0.00 C ATOM 69 O LYS A 6 -6.967 -2.449 2.597 1.00 0.00 O ATOM 70 CB LYS A 6 -5.988 -4.870 0.646 1.00 0.00 C ATOM 71 CG LYS A 6 -5.713 -6.258 1.233 1.00 0.00 C ATOM 72 CD LYS A 6 -6.110 -7.335 0.217 1.00 0.00 C ATOM 73 CE LYS A 6 -5.107 -8.496 0.278 1.00 0.00 C ATOM 74 NZ LYS A 6 -3.881 -8.022 -0.437 1.00 0.00 N ATOM 0 H LYS A 6 -6.982 -2.917 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.055 -5.140 1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.003 -4.923 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.186 -4.185 0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.657 -6.354 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.275 -6.391 2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.115 -7.698 0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.131 -6.912 -0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.879 -8.760 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.515 -9.389 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.521 -8.781 -1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.117 -7.192 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.152 -7.763 0.258 1.00 0.00 H new ATOM 88 N ALA A 7 -7.223 -4.400 3.588 1.00 0.00 N ATOM 89 CA ALA A 7 -7.075 -3.789 4.947 1.00 0.00 C ATOM 90 C ALA A 7 -5.635 -3.922 5.450 1.00 0.00 C ATOM 91 O ALA A 7 -4.808 -4.557 4.827 1.00 0.00 O ATOM 92 CB ALA A 7 -8.027 -4.577 5.848 1.00 0.00 C ATOM 0 H ALA A 7 -7.373 -5.409 3.581 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.306 -2.724 4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.974 -4.186 6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.046 -4.479 5.474 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.740 -5.629 5.849 1.00 0.00 H new ATOM 98 N ASP A 8 -5.338 -3.325 6.573 1.00 0.00 N ATOM 99 CA ASP A 8 -3.950 -3.403 7.135 1.00 0.00 C ATOM 100 C ASP A 8 -3.577 -4.858 7.464 1.00 0.00 C ATOM 101 O ASP A 8 -4.395 -5.758 7.365 1.00 0.00 O ATOM 102 CB ASP A 8 -3.980 -2.545 8.406 1.00 0.00 C ATOM 103 CG ASP A 8 -4.181 -1.078 8.027 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.192 -0.403 7.803 1.00 0.00 O ATOM 105 OD2 ASP A 8 -5.324 -0.655 7.963 1.00 0.00 O ATOM 0 H ASP A 8 -5.998 -2.783 7.131 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.203 -3.047 6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.785 -2.876 9.062 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.049 -2.664 8.960 1.00 0.00 H new ATOM 110 N GLU A 9 -2.338 -5.088 7.841 1.00 0.00 N ATOM 111 CA GLU A 9 -1.854 -6.472 8.179 1.00 0.00 C ATOM 112 C GLU A 9 -1.728 -7.336 6.918 1.00 0.00 C ATOM 113 O GLU A 9 -0.688 -7.885 6.653 1.00 0.00 O ATOM 114 CB GLU A 9 -2.877 -7.062 9.160 1.00 0.00 C ATOM 115 CG GLU A 9 -2.143 -7.926 10.195 1.00 0.00 C ATOM 116 CD GLU A 9 -3.144 -8.629 11.113 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.814 -7.949 11.866 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.221 -9.845 11.054 1.00 0.00 O ATOM 0 H GLU A 9 -1.628 -4.361 7.931 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.860 -6.442 8.626 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.424 -6.262 9.659 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.611 -7.662 8.622 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.525 -8.666 9.687 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.473 -7.303 10.787 1.00 0.00 H new ATOM 125 N LYS A 10 -2.761 -7.442 6.133 1.00 0.00 N ATOM 126 CA LYS A 10 -2.676 -8.265 4.882 1.00 0.00 C ATOM 127 C LYS A 10 -2.070 -7.419 3.753 1.00 0.00 C ATOM 128 O LYS A 10 -2.725 -6.561 3.194 1.00 0.00 O ATOM 129 CB LYS A 10 -4.112 -8.719 4.538 1.00 0.00 C ATOM 130 CG LYS A 10 -5.153 -7.614 4.788 1.00 0.00 C ATOM 131 CD LYS A 10 -5.857 -7.867 6.130 1.00 0.00 C ATOM 132 CE LYS A 10 -7.063 -8.796 5.931 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.474 -9.209 7.305 1.00 0.00 N ATOM 0 H LYS A 10 -3.664 -6.997 6.298 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.036 -9.137 5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.153 -9.023 3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.366 -9.595 5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.668 -6.638 4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.884 -7.598 3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.158 -8.314 6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.185 -6.921 6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.874 -8.282 5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.797 -9.661 5.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.294 -9.846 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.685 -9.703 7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.729 -8.367 7.859 1.00 0.00 H new ATOM 162 N CYS A 12 0.172 -6.735 0.034 1.00 0.00 N ATOM 163 CA CYS A 12 -0.238 -6.952 -1.395 1.00 0.00 C ATOM 164 C CYS A 12 0.998 -7.075 -2.291 1.00 0.00 C ATOM 165 O CYS A 12 2.103 -7.253 -1.813 1.00 0.00 O ATOM 166 CB CYS A 12 -1.068 -5.711 -1.759 1.00 0.00 C ATOM 167 SG CYS A 12 0.021 -4.311 -2.138 1.00 0.00 S ATOM 0 HA CYS A 12 -0.807 -7.871 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.703 -5.929 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.729 -5.452 -0.932 1.00 0.00 H new ATOM 172 N GLU A 13 0.816 -6.994 -3.586 1.00 0.00 N ATOM 173 CA GLU A 13 1.976 -7.109 -4.518 1.00 0.00 C ATOM 174 C GLU A 13 2.510 -5.715 -4.875 1.00 0.00 C ATOM 175 O GLU A 13 3.697 -5.530 -5.061 1.00 0.00 O ATOM 176 CB GLU A 13 1.427 -7.803 -5.767 1.00 0.00 C ATOM 177 CG GLU A 13 2.015 -9.212 -5.875 1.00 0.00 C ATOM 178 CD GLU A 13 2.303 -9.528 -7.341 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.368 -9.868 -8.041 1.00 0.00 O ATOM 180 OE2 GLU A 13 3.448 -9.411 -7.738 1.00 0.00 O ATOM 0 H GLU A 13 -0.088 -6.853 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 13 2.801 -7.666 -4.074 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.339 -7.855 -5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.678 -7.225 -6.656 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.932 -9.282 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.318 -9.942 -5.464 1.00 0.00 H new ATOM 187 N TYR A 14 1.638 -4.742 -4.973 1.00 0.00 N ATOM 188 CA TYR A 14 2.082 -3.358 -5.313 1.00 0.00 C ATOM 189 C TYR A 14 1.830 -2.443 -4.100 1.00 0.00 C ATOM 190 O TYR A 14 2.235 -2.755 -2.997 1.00 0.00 O ATOM 191 CB TYR A 14 1.234 -2.932 -6.530 1.00 0.00 C ATOM 192 CG TYR A 14 1.051 -4.095 -7.484 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.159 -4.660 -8.133 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.230 -4.608 -7.714 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.980 -5.736 -9.010 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.406 -5.684 -8.590 1.00 0.00 C ATOM 197 CZ TYR A 14 0.699 -6.249 -9.237 1.00 0.00 C ATOM 198 OH TYR A 14 0.517 -7.306 -10.106 1.00 0.00 O ATOM 0 H TYR A 14 0.634 -4.849 -4.831 1.00 0.00 H new ATOM 0 HA TYR A 14 3.144 -3.298 -5.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.261 -2.573 -6.195 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.719 -2.104 -7.046 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.149 -4.265 -7.956 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.083 -4.173 -7.215 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.832 -6.170 -9.512 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.395 -6.079 -8.767 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.435 -7.537 -10.145 1.00 0.00 H new ATOM 208 N HIS A 15 1.169 -1.324 -4.276 1.00 0.00 N ATOM 209 CA HIS A 15 0.906 -0.421 -3.107 1.00 0.00 C ATOM 210 C HIS A 15 -0.540 0.118 -3.103 1.00 0.00 C ATOM 211 O HIS A 15 -1.033 0.559 -2.082 1.00 0.00 O ATOM 212 CB HIS A 15 1.911 0.729 -3.261 1.00 0.00 C ATOM 213 CG HIS A 15 2.986 0.604 -2.212 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.876 1.631 -1.944 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.328 -0.418 -1.357 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.699 1.210 -0.966 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.407 -0.032 -0.573 1.00 0.00 N ATOM 0 H HIS A 15 0.802 -0.997 -5.170 1.00 0.00 H new ATOM 0 HA HIS A 15 1.021 -0.955 -2.164 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.355 0.706 -4.256 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.401 1.687 -3.161 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.903 2.541 -2.404 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.832 -1.376 -1.304 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.499 1.805 -0.550 1.00 0.00 H new ATOM 225 N ALA A 16 -1.229 0.095 -4.218 1.00 0.00 N ATOM 226 CA ALA A 16 -2.630 0.624 -4.240 1.00 0.00 C ATOM 227 C ALA A 16 -3.649 -0.458 -3.844 1.00 0.00 C ATOM 228 O ALA A 16 -4.841 -0.200 -3.797 1.00 0.00 O ATOM 229 CB ALA A 16 -2.864 1.082 -5.684 1.00 0.00 C ATOM 0 H ALA A 16 -0.885 -0.264 -5.109 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.759 1.435 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.873 1.483 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.140 1.855 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.746 0.234 -6.358 1.00 0.00 H new ATOM 235 N ASP A 17 -3.199 -1.655 -3.553 1.00 0.00 N ATOM 236 CA ASP A 17 -4.141 -2.754 -3.151 1.00 0.00 C ATOM 237 C ASP A 17 -4.810 -2.402 -1.814 1.00 0.00 C ATOM 238 O ASP A 17 -5.994 -2.612 -1.620 1.00 0.00 O ATOM 239 CB ASP A 17 -3.240 -3.985 -3.001 1.00 0.00 C ATOM 240 CG ASP A 17 -4.065 -5.225 -2.648 1.00 0.00 C ATOM 241 OD1 ASP A 17 -4.744 -5.729 -3.520 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.975 -5.671 -1.518 1.00 0.00 O ATOM 0 H ASP A 17 -2.215 -1.922 -3.576 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.942 -2.916 -3.872 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.696 -4.158 -3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.497 -3.804 -2.224 1.00 0.00 H new ATOM 247 N CYS A 18 -4.058 -1.853 -0.897 1.00 0.00 N ATOM 248 CA CYS A 18 -4.644 -1.470 0.425 1.00 0.00 C ATOM 249 C CYS A 18 -5.186 -0.046 0.374 1.00 0.00 C ATOM 250 O CYS A 18 -4.749 0.756 -0.423 1.00 0.00 O ATOM 251 CB CYS A 18 -3.486 -1.531 1.421 1.00 0.00 C ATOM 252 SG CYS A 18 -3.407 -3.168 2.181 1.00 0.00 S ATOM 0 H CYS A 18 -3.064 -1.653 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.466 -2.131 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.547 -1.312 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.617 -0.770 2.190 1.00 0.00 H new ATOM 257 N CYS A 19 -6.101 0.295 1.246 1.00 0.00 N ATOM 258 CA CYS A 19 -6.632 1.701 1.258 1.00 0.00 C ATOM 259 C CYS A 19 -5.506 2.700 1.575 1.00 0.00 C ATOM 260 O CYS A 19 -5.699 3.896 1.495 1.00 0.00 O ATOM 261 CB CYS A 19 -7.701 1.731 2.355 1.00 0.00 C ATOM 262 SG CYS A 19 -9.340 1.643 1.593 1.00 0.00 S ATOM 0 H CYS A 19 -6.503 -0.329 1.945 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.043 1.984 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.560 0.895 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.609 2.644 2.944 1.00 0.00 H new ATOM 267 N ASN A 20 -4.332 2.221 1.930 1.00 0.00 N ATOM 268 CA ASN A 20 -3.196 3.138 2.248 1.00 0.00 C ATOM 269 C ASN A 20 -1.886 2.547 1.711 1.00 0.00 C ATOM 270 O ASN A 20 -1.353 3.017 0.728 1.00 0.00 O ATOM 271 CB ASN A 20 -3.172 3.246 3.777 1.00 0.00 C ATOM 272 CG ASN A 20 -4.561 3.643 4.280 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.919 4.803 4.257 1.00 0.00 O ATOM 274 ND2 ASN A 20 -5.369 2.718 4.723 1.00 0.00 N ATOM 0 H ASN A 20 -4.116 1.228 2.012 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.311 4.120 1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.873 2.294 4.215 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.435 3.986 4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.302 2.970 5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.067 1.744 4.742 1.00 0.00 H new ATOM 281 N CYS A 21 -1.358 1.518 2.338 1.00 0.00 N ATOM 282 CA CYS A 21 -0.078 0.912 1.840 1.00 0.00 C ATOM 283 C CYS A 21 -0.045 -0.595 2.124 1.00 0.00 C ATOM 284 O CYS A 21 -0.563 -1.057 3.122 1.00 0.00 O ATOM 285 CB CYS A 21 1.024 1.620 2.628 1.00 0.00 C ATOM 286 SG CYS A 21 1.458 3.170 1.801 1.00 0.00 S ATOM 0 H CYS A 21 -1.755 1.075 3.167 1.00 0.00 H new ATOM 0 HA CYS A 21 0.037 1.033 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.687 1.820 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.901 0.978 2.704 1.00 0.00 H new ATOM 291 N CYS A 22 0.567 -1.373 1.265 1.00 0.00 N ATOM 292 CA CYS A 22 0.635 -2.852 1.511 1.00 0.00 C ATOM 293 C CYS A 22 1.970 -3.408 1.029 1.00 0.00 C ATOM 294 O CYS A 22 2.063 -3.965 -0.046 1.00 0.00 O ATOM 295 CB CYS A 22 -0.530 -3.475 0.730 1.00 0.00 C ATOM 296 SG CYS A 22 -0.623 -2.800 -0.951 1.00 0.00 S ATOM 0 H CYS A 22 1.020 -1.053 0.409 1.00 0.00 H new ATOM 0 HA CYS A 22 0.558 -3.083 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.404 -4.557 0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.467 -3.285 1.254 1.00 0.00 H new ATOM 301 N LEU A 23 2.995 -3.287 1.831 1.00 0.00 N ATOM 302 CA LEU A 23 4.331 -3.815 1.408 1.00 0.00 C ATOM 303 C LEU A 23 4.356 -5.334 1.549 1.00 0.00 C ATOM 304 O LEU A 23 3.588 -5.895 2.299 1.00 0.00 O ATOM 305 CB LEU A 23 5.343 -3.175 2.361 1.00 0.00 C ATOM 306 CG LEU A 23 5.688 -1.762 1.877 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.184 -0.926 3.055 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.789 -1.839 0.820 1.00 0.00 C ATOM 0 H LEU A 23 2.969 -2.850 2.752 1.00 0.00 H new ATOM 0 HA LEU A 23 4.555 -3.580 0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.931 -3.134 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.246 -3.784 2.410 1.00 0.00 H new ATOM 0 HG LEU A 23 4.798 -1.301 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.429 0.079 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.404 -0.869 3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.073 -1.390 3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.034 -0.834 0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.677 -2.301 1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.443 -2.437 -0.023 1.00 0.00 H new ATOM 320 N SER A 24 5.223 -6.000 0.828 1.00 0.00 N ATOM 321 CA SER A 24 5.297 -7.495 0.901 1.00 0.00 C ATOM 322 C SER A 24 5.268 -7.971 2.357 1.00 0.00 C ATOM 323 O SER A 24 4.701 -9.000 2.667 1.00 0.00 O ATOM 324 CB SER A 24 6.623 -7.883 0.234 1.00 0.00 C ATOM 325 OG SER A 24 7.329 -6.710 -0.161 1.00 0.00 O ATOM 0 H SER A 24 5.889 -5.570 0.186 1.00 0.00 H new ATOM 0 HA SER A 24 4.446 -7.959 0.402 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.230 -8.468 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.432 -8.513 -0.635 1.00 0.00 H new ATOM 0 HG SER A 24 6.970 -6.383 -1.012 1.00 0.00 H new ATOM 331 N GLY A 25 5.878 -7.225 3.243 1.00 0.00 N ATOM 332 CA GLY A 25 5.893 -7.616 4.682 1.00 0.00 C ATOM 333 C GLY A 25 4.463 -7.602 5.230 1.00 0.00 C ATOM 334 O GLY A 25 4.005 -8.579 5.789 1.00 0.00 O ATOM 0 H GLY A 25 6.369 -6.357 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.328 -8.609 4.795 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.518 -6.928 5.250 1.00 0.00 H new ATOM 338 N ILE A 26 3.757 -6.505 5.087 1.00 0.00 N ATOM 339 CA ILE A 26 2.356 -6.427 5.620 1.00 0.00 C ATOM 340 C ILE A 26 1.671 -5.120 5.164 1.00 0.00 C ATOM 341 O ILE A 26 2.324 -4.174 4.740 1.00 0.00 O ATOM 342 CB ILE A 26 2.523 -6.460 7.163 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.048 -7.810 7.706 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.710 -5.346 7.836 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.829 -8.149 8.973 1.00 0.00 C ATOM 0 H ILE A 26 4.089 -5.659 4.624 1.00 0.00 H new ATOM 0 HA ILE A 26 1.727 -7.241 5.258 1.00 0.00 H new ATOM 0 HB ILE A 26 3.579 -6.310 7.387 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.980 -7.772 7.923 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.194 -8.588 6.956 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.848 -5.396 8.916 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.050 -4.377 7.471 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.654 -5.473 7.599 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.492 -9.110 9.362 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.893 -8.204 8.741 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.660 -7.376 9.722 1.00 0.00 H new ATOM 357 N CYS A 27 0.361 -5.050 5.260 1.00 0.00 N ATOM 358 CA CYS A 27 -0.361 -3.799 4.863 1.00 0.00 C ATOM 359 C CYS A 27 -0.351 -2.811 6.030 1.00 0.00 C ATOM 360 O CYS A 27 -0.460 -3.198 7.178 1.00 0.00 O ATOM 361 CB CYS A 27 -1.786 -4.226 4.520 1.00 0.00 C ATOM 362 SG CYS A 27 -2.760 -2.774 4.051 1.00 0.00 S ATOM 0 H CYS A 27 -0.237 -5.805 5.596 1.00 0.00 H new ATOM 0 HA CYS A 27 0.109 -3.304 4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.773 -4.947 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.244 -4.722 5.376 1.00 0.00 H new ATOM 367 N ALA A 28 -0.212 -1.541 5.744 1.00 0.00 N ATOM 368 CA ALA A 28 -0.177 -0.521 6.835 1.00 0.00 C ATOM 369 C ALA A 28 -0.643 0.846 6.312 1.00 0.00 C ATOM 370 O ALA A 28 -0.856 1.010 5.121 1.00 0.00 O ATOM 371 CB ALA A 28 1.299 -0.456 7.254 1.00 0.00 C ATOM 0 H ALA A 28 -0.121 -1.166 4.800 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.836 -0.780 7.664 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.418 0.273 8.056 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.621 -1.437 7.604 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.907 -0.158 6.400 1.00 0.00 H new ATOM 392 N SER A 30 -0.483 4.953 5.358 1.00 0.00 N ATOM 393 CA SER A 30 0.531 5.693 4.542 1.00 0.00 C ATOM 394 C SER A 30 1.074 6.925 5.284 1.00 0.00 C ATOM 395 O SER A 30 1.852 7.683 4.735 1.00 0.00 O ATOM 396 CB SER A 30 -0.215 6.130 3.275 1.00 0.00 C ATOM 397 OG SER A 30 -1.032 5.062 2.808 1.00 0.00 O ATOM 0 HA SER A 30 1.394 5.063 4.327 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.829 7.005 3.486 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.498 6.420 2.503 1.00 0.00 H new ATOM 0 HG SER A 30 -0.469 4.379 2.387 1.00 0.00 H new ATOM 403 N THR A 31 0.682 7.138 6.513 1.00 0.00 N ATOM 404 CA THR A 31 1.196 8.334 7.255 1.00 0.00 C ATOM 405 C THR A 31 2.620 8.045 7.771 1.00 0.00 C ATOM 406 O THR A 31 2.822 7.569 8.869 1.00 0.00 O ATOM 407 CB THR A 31 0.175 8.579 8.390 1.00 0.00 C ATOM 408 OG1 THR A 31 0.416 9.849 8.990 1.00 0.00 O ATOM 409 CG2 THR A 31 0.272 7.481 9.458 1.00 0.00 C ATOM 0 H THR A 31 0.035 6.545 7.033 1.00 0.00 H new ATOM 0 HA THR A 31 1.282 9.227 6.636 1.00 0.00 H new ATOM 0 HB THR A 31 -0.827 8.560 7.960 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.234 10.001 9.707 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.456 7.675 10.246 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.065 6.512 9.003 1.00 0.00 H new ATOM 0 HG23 THR A 31 1.275 7.475 9.884 1.00 0.00 H new ATOM 417 N ASN A 32 3.607 8.316 6.960 1.00 0.00 N ATOM 418 CA ASN A 32 5.020 8.054 7.365 1.00 0.00 C ATOM 419 C ASN A 32 5.802 9.375 7.421 1.00 0.00 C ATOM 420 O ASN A 32 5.381 10.374 6.878 1.00 0.00 O ATOM 421 CB ASN A 32 5.584 7.134 6.275 1.00 0.00 C ATOM 422 CG ASN A 32 5.479 5.667 6.715 1.00 0.00 C ATOM 423 OD1 ASN A 32 6.398 4.903 6.516 1.00 0.00 O ATOM 424 ND2 ASN A 32 4.396 5.233 7.302 1.00 0.00 N ATOM 0 H ASN A 32 3.495 8.711 6.026 1.00 0.00 H new ATOM 0 HA ASN A 32 5.093 7.599 8.353 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.037 7.282 5.344 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.625 7.388 6.077 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.328 4.257 7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.618 5.870 7.473 1.00 0.00 H new ATOM 431 N TRP A 33 6.935 9.374 8.068 1.00 0.00 N ATOM 432 CA TRP A 33 7.757 10.623 8.167 1.00 0.00 C ATOM 433 C TRP A 33 9.225 10.307 7.839 1.00 0.00 C ATOM 434 O TRP A 33 9.723 10.691 6.800 1.00 0.00 O ATOM 435 CB TRP A 33 7.596 11.172 9.609 1.00 0.00 C ATOM 436 CG TRP A 33 7.376 10.073 10.618 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.315 9.233 10.645 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.205 9.715 11.759 1.00 0.00 C ATOM 439 NE1 TRP A 33 6.464 8.357 11.703 1.00 0.00 N ATOM 440 CE2 TRP A 33 7.606 8.617 12.426 1.00 0.00 C ATOM 441 CE3 TRP A 33 9.415 10.222 12.269 1.00 0.00 C ATOM 442 CZ2 TRP A 33 8.187 8.046 13.560 1.00 0.00 C ATOM 443 CZ3 TRP A 33 9.998 9.646 13.414 1.00 0.00 C ATOM 444 CH2 TRP A 33 9.383 8.563 14.056 1.00 0.00 C ATOM 0 H TRP A 33 7.332 8.560 8.536 1.00 0.00 H new ATOM 0 HA TRP A 33 7.424 11.376 7.453 1.00 0.00 H new ATOM 0 HB2 TRP A 33 8.486 11.739 9.881 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.755 11.865 9.640 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.487 9.245 9.952 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.807 7.608 11.922 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.898 11.055 11.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 7.713 7.209 14.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.926 10.042 13.800 1.00 0.00 H new ATOM 0 HH2 TRP A 33 9.836 8.129 14.935 1.00 0.00 H new ATOM 455 N ILE A 34 9.911 9.583 8.688 1.00 0.00 N ATOM 456 CA ILE A 34 11.336 9.223 8.380 1.00 0.00 C ATOM 457 C ILE A 34 11.403 7.771 7.878 1.00 0.00 C ATOM 458 O ILE A 34 12.459 7.170 7.813 1.00 0.00 O ATOM 459 CB ILE A 34 12.114 9.374 9.696 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.615 8.351 10.724 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.933 10.788 10.255 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.585 8.301 11.904 1.00 0.00 C ATOM 0 H ILE A 34 9.553 9.227 9.574 1.00 0.00 H new ATOM 0 HA ILE A 34 11.757 9.863 7.604 1.00 0.00 H new ATOM 0 HB ILE A 34 13.171 9.198 9.497 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.618 8.624 11.070 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.534 7.366 10.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.489 10.884 11.188 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.306 11.515 9.534 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.875 10.973 10.442 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.231 7.574 12.635 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.574 8.008 11.550 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.643 9.285 12.369 1.00 0.00 H new ATOM 474 N LEU A 35 10.278 7.205 7.529 1.00 0.00 N ATOM 475 CA LEU A 35 10.261 5.801 7.037 1.00 0.00 C ATOM 476 C LEU A 35 9.959 5.790 5.534 1.00 0.00 C ATOM 477 O LEU A 35 8.843 6.063 5.126 1.00 0.00 O ATOM 478 CB LEU A 35 9.139 5.120 7.829 1.00 0.00 C ATOM 479 CG LEU A 35 9.603 4.872 9.267 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.526 5.351 10.241 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.848 3.378 9.478 1.00 0.00 C ATOM 0 H LEU A 35 9.366 7.660 7.565 1.00 0.00 H new ATOM 0 HA LEU A 35 11.214 5.290 7.175 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.247 5.746 7.827 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.867 4.176 7.356 1.00 0.00 H new ATOM 0 HG LEU A 35 10.528 5.420 9.446 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.857 5.174 11.265 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.351 6.417 10.095 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.601 4.804 10.059 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.178 3.205 10.502 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.924 2.829 9.297 1.00 0.00 H new ATOM 0 HD23 LEU A 35 10.617 3.034 8.786 1.00 0.00 H new ATOM 493 N PRO A 36 10.968 5.485 4.749 1.00 0.00 N ATOM 494 CA PRO A 36 10.798 5.447 3.272 1.00 0.00 C ATOM 495 C PRO A 36 9.944 4.243 2.853 1.00 0.00 C ATOM 496 O PRO A 36 10.395 3.359 2.154 1.00 0.00 O ATOM 497 CB PRO A 36 12.230 5.327 2.748 1.00 0.00 C ATOM 498 CG PRO A 36 13.003 4.711 3.872 1.00 0.00 C ATOM 499 CD PRO A 36 12.342 5.151 5.156 1.00 0.00 C ATOM 0 HA PRO A 36 10.282 6.322 2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 36 12.272 4.706 1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 36 12.635 6.303 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 36 13.002 3.624 3.791 1.00 0.00 H new ATOM 0 HG3 PRO A 36 14.044 5.032 3.845 1.00 0.00 H new ATOM 0 HD2 PRO A 36 12.356 4.359 5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 36 12.850 6.011 5.593 1.00 0.00 H new ATOM 507 N GLY A 37 8.709 4.204 3.278 1.00 0.00 N ATOM 508 CA GLY A 37 7.818 3.066 2.914 1.00 0.00 C ATOM 509 C GLY A 37 6.924 3.478 1.743 1.00 0.00 C ATOM 510 O GLY A 37 6.942 2.863 0.698 1.00 0.00 O ATOM 0 H GLY A 37 8.277 4.917 3.866 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.414 2.195 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.207 2.780 3.770 1.00 0.00 H new ATOM 514 N CYS A 38 6.154 4.521 1.902 1.00 0.00 N ATOM 515 CA CYS A 38 5.266 4.974 0.787 1.00 0.00 C ATOM 516 C CYS A 38 5.644 6.385 0.325 1.00 0.00 C ATOM 517 O CYS A 38 4.793 7.242 0.161 1.00 0.00 O ATOM 518 CB CYS A 38 3.841 4.966 1.364 1.00 0.00 C ATOM 519 SG CYS A 38 3.457 3.328 2.037 1.00 0.00 S ATOM 0 H CYS A 38 6.100 5.080 2.754 1.00 0.00 H new ATOM 0 HA CYS A 38 5.358 4.323 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.752 5.720 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.123 5.227 0.586 1.00 0.00 H new