USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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+ 152:sc= 1.2 (180deg=-0.177) 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 HD1:sc= -1.52 X(o=-1.5,f=-1.1) USER MOD Single : A 20 ASN : amide:sc= -0.531 K(o=-0.53,f=-6.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00982 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.766 -0.488 -2.860 1.00 0.00 N ATOM 37 CA PHE A 4 -13.148 -0.784 -1.528 1.00 0.00 C ATOM 38 C PHE A 4 -11.650 -1.060 -1.708 1.00 0.00 C ATOM 39 O PHE A 4 -11.095 -0.833 -2.766 1.00 0.00 O ATOM 40 CB PHE A 4 -13.871 -2.037 -1.015 1.00 0.00 C ATOM 41 CG PHE A 4 -15.333 -1.727 -0.778 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.717 -0.939 0.314 1.00 0.00 C ATOM 43 CD2 PHE A 4 -16.302 -2.231 -1.654 1.00 0.00 C ATOM 44 CE1 PHE A 4 -17.071 -0.660 0.534 1.00 0.00 C ATOM 45 CE2 PHE A 4 -17.654 -1.956 -1.437 1.00 0.00 C ATOM 46 CZ PHE A 4 -18.040 -1.169 -0.341 1.00 0.00 C ATOM 0 HA PHE A 4 -13.245 0.047 -0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.775 -2.845 -1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.409 -2.381 -0.090 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.969 -0.547 0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -16.003 -2.834 -2.499 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.368 -0.053 1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -18.401 -2.348 -2.111 1.00 0.00 H new ATOM 0 HZ PHE A 4 -19.085 -0.955 -0.172 1.00 0.00 H new ATOM 56 N CYS A 5 -10.997 -1.551 -0.690 1.00 0.00 N ATOM 57 CA CYS A 5 -9.534 -1.856 -0.794 1.00 0.00 C ATOM 58 C CYS A 5 -9.128 -2.873 0.284 1.00 0.00 C ATOM 59 O CYS A 5 -9.929 -3.270 1.112 1.00 0.00 O ATOM 60 CB CYS A 5 -8.804 -0.516 -0.588 1.00 0.00 C ATOM 61 SG CYS A 5 -9.636 0.473 0.687 1.00 0.00 S ATOM 0 H CYS A 5 -11.414 -1.757 0.218 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.280 -2.295 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.770 -0.700 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.777 0.038 -1.526 1.00 0.00 H new ATOM 66 N LYS A 6 -7.893 -3.301 0.284 1.00 0.00 N ATOM 67 CA LYS A 6 -7.428 -4.285 1.299 1.00 0.00 C ATOM 68 C LYS A 6 -7.123 -3.553 2.610 1.00 0.00 C ATOM 69 O LYS A 6 -6.873 -2.362 2.621 1.00 0.00 O ATOM 70 CB LYS A 6 -6.165 -4.917 0.695 1.00 0.00 C ATOM 71 CG LYS A 6 -6.026 -6.374 1.171 1.00 0.00 C ATOM 72 CD LYS A 6 -7.266 -7.185 0.764 1.00 0.00 C ATOM 73 CE LYS A 6 -7.402 -7.228 -0.769 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.231 -8.016 -1.255 1.00 0.00 N ATOM 0 H LYS A 6 -7.181 -3.006 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.171 -5.048 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.217 -4.885 -0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.286 -4.344 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.131 -6.822 0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.904 -6.401 2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.190 -8.199 1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.159 -6.740 1.202 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.340 -7.697 -1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.400 -6.223 -1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.475 -8.483 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.422 -7.379 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.978 -8.735 -0.547 1.00 0.00 H new ATOM 88 N ALA A 7 -7.160 -4.250 3.710 1.00 0.00 N ATOM 89 CA ALA A 7 -6.904 -3.588 5.029 1.00 0.00 C ATOM 90 C ALA A 7 -5.445 -3.744 5.458 1.00 0.00 C ATOM 91 O ALA A 7 -4.651 -4.379 4.788 1.00 0.00 O ATOM 92 CB ALA A 7 -7.825 -4.313 6.015 1.00 0.00 C ATOM 0 H ALA A 7 -7.356 -5.250 3.758 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.096 -2.516 4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.699 -3.887 7.011 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.861 -4.196 5.698 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.571 -5.373 6.039 1.00 0.00 H new ATOM 98 N ASP A 8 -5.100 -3.165 6.578 1.00 0.00 N ATOM 99 CA ASP A 8 -3.699 -3.265 7.085 1.00 0.00 C ATOM 100 C ASP A 8 -3.356 -4.722 7.419 1.00 0.00 C ATOM 101 O ASP A 8 -4.176 -5.616 7.259 1.00 0.00 O ATOM 102 CB ASP A 8 -3.660 -2.409 8.359 1.00 0.00 C ATOM 103 CG ASP A 8 -3.670 -0.929 7.992 1.00 0.00 C ATOM 104 OD1 ASP A 8 -2.653 -0.455 7.524 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.696 -0.301 8.181 1.00 0.00 O ATOM 0 H ASP A 8 -5.733 -2.624 7.167 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.977 -2.924 6.343 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.518 -2.642 8.990 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.766 -2.643 8.937 1.00 0.00 H new ATOM 110 N GLU A 9 -2.151 -4.970 7.883 1.00 0.00 N ATOM 111 CA GLU A 9 -1.733 -6.367 8.243 1.00 0.00 C ATOM 112 C GLU A 9 -1.557 -7.223 6.979 1.00 0.00 C ATOM 113 O GLU A 9 -0.496 -7.743 6.714 1.00 0.00 O ATOM 114 CB GLU A 9 -2.864 -6.922 9.127 1.00 0.00 C ATOM 115 CG GLU A 9 -2.287 -7.863 10.203 1.00 0.00 C ATOM 116 CD GLU A 9 -3.428 -8.402 11.074 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.097 -7.611 11.718 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.618 -9.606 11.077 1.00 0.00 O ATOM 0 H GLU A 9 -1.434 -4.259 8.029 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.775 -6.380 8.763 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.400 -6.101 9.602 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.585 -7.460 8.512 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.754 -8.688 9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.565 -7.328 10.820 1.00 0.00 H new ATOM 125 N LYS A 10 -2.583 -7.359 6.192 1.00 0.00 N ATOM 126 CA LYS A 10 -2.471 -8.183 4.942 1.00 0.00 C ATOM 127 C LYS A 10 -1.730 -7.382 3.862 1.00 0.00 C ATOM 128 O LYS A 10 -2.258 -6.433 3.335 1.00 0.00 O ATOM 129 CB LYS A 10 -3.910 -8.573 4.486 1.00 0.00 C ATOM 130 CG LYS A 10 -4.966 -7.538 4.901 1.00 0.00 C ATOM 131 CD LYS A 10 -6.366 -8.071 4.561 1.00 0.00 C ATOM 132 CE LYS A 10 -6.837 -9.008 5.685 1.00 0.00 C ATOM 133 NZ LYS A 10 -8.316 -9.104 5.535 1.00 0.00 N ATOM 0 H LYS A 10 -3.498 -6.938 6.353 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.900 -9.093 5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.925 -8.686 3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.171 -9.542 4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.892 -7.335 5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.789 -6.595 4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.065 -7.243 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.344 -8.605 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.370 -9.989 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.567 -8.612 6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.700 -9.729 6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.737 -8.158 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.545 -9.492 4.598 1.00 0.00 H new ATOM 162 N CYS A 12 0.751 -6.987 0.203 1.00 0.00 N ATOM 163 CA CYS A 12 0.506 -7.392 -1.222 1.00 0.00 C ATOM 164 C CYS A 12 1.588 -6.821 -2.151 1.00 0.00 C ATOM 165 O CYS A 12 2.550 -6.231 -1.702 1.00 0.00 O ATOM 166 CB CYS A 12 -0.890 -6.834 -1.575 1.00 0.00 C ATOM 167 SG CYS A 12 -0.809 -5.175 -2.325 1.00 0.00 S ATOM 0 HA CYS A 12 0.545 -8.474 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.387 -7.517 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.500 -6.792 -0.673 1.00 0.00 H new ATOM 172 N GLU A 13 1.437 -6.995 -3.439 1.00 0.00 N ATOM 173 CA GLU A 13 2.453 -6.455 -4.390 1.00 0.00 C ATOM 174 C GLU A 13 2.025 -5.055 -4.841 1.00 0.00 C ATOM 175 O GLU A 13 2.779 -4.102 -4.759 1.00 0.00 O ATOM 176 CB GLU A 13 2.463 -7.427 -5.577 1.00 0.00 C ATOM 177 CG GLU A 13 3.895 -7.894 -5.847 1.00 0.00 C ATOM 178 CD GLU A 13 4.594 -6.895 -6.764 1.00 0.00 C ATOM 179 OE1 GLU A 13 5.026 -5.870 -6.273 1.00 0.00 O ATOM 180 OE2 GLU A 13 4.694 -7.174 -7.945 1.00 0.00 O ATOM 0 H GLU A 13 0.655 -7.487 -3.872 1.00 0.00 H new ATOM 0 HA GLU A 13 3.443 -6.370 -3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.825 -8.284 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.056 -6.939 -6.463 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.442 -7.986 -4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.885 -8.882 -6.308 1.00 0.00 H new ATOM 187 N TYR A 14 0.805 -4.926 -5.299 1.00 0.00 N ATOM 188 CA TYR A 14 0.301 -3.591 -5.740 1.00 0.00 C ATOM 189 C TYR A 14 -0.035 -2.747 -4.509 1.00 0.00 C ATOM 190 O TYR A 14 -1.095 -2.880 -3.932 1.00 0.00 O ATOM 191 CB TYR A 14 -0.960 -3.877 -6.565 1.00 0.00 C ATOM 192 CG TYR A 14 -0.568 -4.243 -7.979 1.00 0.00 C ATOM 193 CD1 TYR A 14 -0.066 -5.519 -8.260 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.717 -3.309 -9.008 1.00 0.00 C ATOM 195 CE1 TYR A 14 0.293 -5.861 -9.563 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.355 -3.645 -10.317 1.00 0.00 C ATOM 197 CZ TYR A 14 0.146 -4.929 -10.597 1.00 0.00 C ATOM 198 OH TYR A 14 0.505 -5.269 -11.890 1.00 0.00 O ATOM 0 H TYR A 14 0.135 -5.690 -5.386 1.00 0.00 H new ATOM 0 HA TYR A 14 1.036 -3.039 -6.326 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.527 -4.690 -6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.609 -3.001 -6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.044 -6.241 -7.465 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.112 -2.327 -8.793 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.685 -6.845 -9.775 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.460 -2.920 -11.111 1.00 0.00 H new ATOM 0 HH TYR A 14 0.339 -4.509 -12.486 1.00 0.00 H new ATOM 208 N HIS A 15 0.868 -1.896 -4.097 1.00 0.00 N ATOM 209 CA HIS A 15 0.628 -1.041 -2.885 1.00 0.00 C ATOM 210 C HIS A 15 -0.804 -0.481 -2.852 1.00 0.00 C ATOM 211 O HIS A 15 -1.374 -0.296 -1.791 1.00 0.00 O ATOM 212 CB HIS A 15 1.631 0.107 -2.996 1.00 0.00 C ATOM 213 CG HIS A 15 2.976 -0.330 -2.477 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.152 0.269 -2.895 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.348 -1.295 -1.570 1.00 0.00 C ATOM 216 CE1 HIS A 15 5.167 -0.333 -2.245 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.732 -1.292 -1.428 1.00 0.00 N ATOM 0 H HIS A 15 1.771 -1.752 -4.549 1.00 0.00 H new ATOM 0 HA HIS A 15 0.751 -1.623 -1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.719 0.424 -4.035 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.275 0.967 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.670 -1.954 -1.048 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.207 -0.070 -2.371 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.294 -1.895 -0.827 1.00 0.00 H new ATOM 225 N ALA A 16 -1.386 -0.206 -3.993 1.00 0.00 N ATOM 226 CA ALA A 16 -2.775 0.349 -4.018 1.00 0.00 C ATOM 227 C ALA A 16 -3.816 -0.697 -3.577 1.00 0.00 C ATOM 228 O ALA A 16 -4.934 -0.349 -3.259 1.00 0.00 O ATOM 229 CB ALA A 16 -3.015 0.752 -5.471 1.00 0.00 C ATOM 0 H ALA A 16 -0.959 -0.342 -4.909 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.877 1.186 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.017 1.170 -5.572 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.279 1.499 -5.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.921 -0.125 -6.112 1.00 0.00 H new ATOM 235 N ASP A 17 -3.467 -1.966 -3.555 1.00 0.00 N ATOM 236 CA ASP A 17 -4.465 -3.006 -3.131 1.00 0.00 C ATOM 237 C ASP A 17 -5.041 -2.643 -1.763 1.00 0.00 C ATOM 238 O ASP A 17 -6.227 -2.768 -1.528 1.00 0.00 O ATOM 239 CB ASP A 17 -3.698 -4.325 -3.048 1.00 0.00 C ATOM 240 CG ASP A 17 -4.666 -5.476 -2.740 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.766 -5.465 -3.264 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.291 -6.359 -1.985 1.00 0.00 O ATOM 0 H ASP A 17 -2.546 -2.323 -3.809 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.296 -3.076 -3.833 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.182 -4.515 -3.989 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.935 -4.263 -2.272 1.00 0.00 H new ATOM 247 N CYS A 18 -4.216 -2.173 -0.865 1.00 0.00 N ATOM 248 CA CYS A 18 -4.727 -1.779 0.485 1.00 0.00 C ATOM 249 C CYS A 18 -5.204 -0.328 0.453 1.00 0.00 C ATOM 250 O CYS A 18 -4.912 0.407 -0.468 1.00 0.00 O ATOM 251 CB CYS A 18 -3.542 -1.913 1.453 1.00 0.00 C ATOM 252 SG CYS A 18 -3.527 -3.564 2.195 1.00 0.00 S ATOM 0 H CYS A 18 -3.214 -2.044 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.565 -2.406 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.607 -1.736 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.613 -1.156 2.234 1.00 0.00 H new ATOM 257 N CYS A 19 -5.904 0.109 1.465 1.00 0.00 N ATOM 258 CA CYS A 19 -6.363 1.536 1.490 1.00 0.00 C ATOM 259 C CYS A 19 -5.201 2.467 1.897 1.00 0.00 C ATOM 260 O CYS A 19 -5.416 3.572 2.356 1.00 0.00 O ATOM 261 CB CYS A 19 -7.491 1.593 2.535 1.00 0.00 C ATOM 262 SG CYS A 19 -8.567 0.138 2.369 1.00 0.00 S ATOM 0 H CYS A 19 -6.178 -0.452 2.272 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.708 1.866 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.067 1.629 3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.075 2.504 2.403 1.00 0.00 H new ATOM 267 N ASN A 20 -3.974 2.015 1.750 1.00 0.00 N ATOM 268 CA ASN A 20 -2.790 2.840 2.140 1.00 0.00 C ATOM 269 C ASN A 20 -1.522 2.275 1.470 1.00 0.00 C ATOM 270 O ASN A 20 -1.044 2.806 0.487 1.00 0.00 O ATOM 271 CB ASN A 20 -2.703 2.721 3.674 1.00 0.00 C ATOM 272 CG ASN A 20 -3.433 1.453 4.139 1.00 0.00 C ATOM 273 OD1 ASN A 20 -2.984 0.353 3.885 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.566 1.556 4.773 1.00 0.00 N ATOM 0 H ASN A 20 -3.744 1.096 1.371 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.881 3.880 1.827 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.659 2.686 3.987 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.147 3.600 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.072 0.716 5.054 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.948 2.477 4.989 1.00 0.00 H new ATOM 281 N CYS A 21 -0.977 1.196 1.995 1.00 0.00 N ATOM 282 CA CYS A 21 0.258 0.581 1.389 1.00 0.00 C ATOM 283 C CYS A 21 0.384 -0.892 1.805 1.00 0.00 C ATOM 284 O CYS A 21 0.115 -1.244 2.935 1.00 0.00 O ATOM 285 CB CYS A 21 1.441 1.384 1.954 1.00 0.00 C ATOM 286 SG CYS A 21 1.850 2.744 0.831 1.00 0.00 S ATOM 0 H CYS A 21 -1.335 0.713 2.819 1.00 0.00 H new ATOM 0 HA CYS A 21 0.225 0.611 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.189 1.777 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.306 0.733 2.082 1.00 0.00 H new ATOM 291 N CYS A 22 0.795 -1.757 0.906 1.00 0.00 N ATOM 292 CA CYS A 22 0.938 -3.204 1.270 1.00 0.00 C ATOM 293 C CYS A 22 2.386 -3.680 1.058 1.00 0.00 C ATOM 294 O CYS A 22 2.723 -4.247 0.045 1.00 0.00 O ATOM 295 CB CYS A 22 -0.058 -3.956 0.358 1.00 0.00 C ATOM 296 SG CYS A 22 0.598 -4.128 -1.321 1.00 0.00 S ATOM 0 H CYS A 22 1.036 -1.525 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 22 0.720 -3.388 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.264 -4.942 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.006 -3.419 0.328 1.00 0.00 H new ATOM 301 N LEU A 23 3.248 -3.472 2.022 1.00 0.00 N ATOM 302 CA LEU A 23 4.666 -3.923 1.849 1.00 0.00 C ATOM 303 C LEU A 23 4.755 -5.434 2.061 1.00 0.00 C ATOM 304 O LEU A 23 3.949 -6.009 2.764 1.00 0.00 O ATOM 305 CB LEU A 23 5.470 -3.177 2.918 1.00 0.00 C ATOM 306 CG LEU A 23 6.030 -1.881 2.328 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.204 -0.844 3.442 1.00 0.00 C ATOM 308 CD2 LEU A 23 7.389 -2.158 1.680 1.00 0.00 C ATOM 0 H LEU A 23 3.037 -3.016 2.910 1.00 0.00 H new ATOM 0 HA LEU A 23 5.047 -3.713 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.835 -2.954 3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.284 -3.805 3.280 1.00 0.00 H new ATOM 0 HG LEU A 23 5.338 -1.499 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.603 0.079 3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.238 -0.643 3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.895 -1.229 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.787 -1.234 1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.079 -2.542 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.270 -2.896 0.886 1.00 0.00 H new ATOM 320 N SER A 24 5.713 -6.082 1.441 1.00 0.00 N ATOM 321 CA SER A 24 5.856 -7.570 1.580 1.00 0.00 C ATOM 322 C SER A 24 5.681 -8.014 3.031 1.00 0.00 C ATOM 323 O SER A 24 5.118 -9.058 3.303 1.00 0.00 O ATOM 324 CB SER A 24 7.274 -7.888 1.086 1.00 0.00 C ATOM 325 OG SER A 24 8.183 -6.891 1.565 1.00 0.00 O ATOM 0 H SER A 24 6.409 -5.641 0.839 1.00 0.00 H new ATOM 0 HA SER A 24 5.093 -8.097 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.580 -8.873 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.292 -7.918 -0.003 1.00 0.00 H new ATOM 0 HG SER A 24 9.088 -7.096 1.251 1.00 0.00 H new ATOM 331 N GLY A 25 6.158 -7.240 3.962 1.00 0.00 N ATOM 332 CA GLY A 25 6.018 -7.620 5.393 1.00 0.00 C ATOM 333 C GLY A 25 4.546 -7.558 5.814 1.00 0.00 C ATOM 334 O GLY A 25 4.024 -8.502 6.370 1.00 0.00 O ATOM 0 H GLY A 25 6.641 -6.357 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.407 -8.626 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.611 -6.949 6.015 1.00 0.00 H new ATOM 338 N ILE A 26 3.882 -6.451 5.560 1.00 0.00 N ATOM 339 CA ILE A 26 2.441 -6.311 5.966 1.00 0.00 C ATOM 340 C ILE A 26 1.855 -4.997 5.410 1.00 0.00 C ATOM 341 O ILE A 26 2.587 -4.100 5.023 1.00 0.00 O ATOM 342 CB ILE A 26 2.489 -6.290 7.512 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.947 -7.607 8.069 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.645 -5.140 8.083 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.652 -7.928 9.390 1.00 0.00 C ATOM 0 H ILE A 26 4.276 -5.637 5.088 1.00 0.00 H new ATOM 0 HA ILE A 26 1.809 -7.112 5.583 1.00 0.00 H new ATOM 0 HB ILE A 26 3.529 -6.149 7.805 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.871 -7.533 8.227 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.109 -8.412 7.352 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.700 -5.154 9.172 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.027 -4.189 7.712 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.608 -5.260 7.771 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.267 -8.867 9.789 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.724 -8.020 9.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.467 -7.127 10.105 1.00 0.00 H new ATOM 357 N CYS A 27 0.548 -4.866 5.376 1.00 0.00 N ATOM 358 CA CYS A 27 -0.047 -3.586 4.866 1.00 0.00 C ATOM 359 C CYS A 27 -0.027 -2.522 5.976 1.00 0.00 C ATOM 360 O CYS A 27 -0.279 -2.819 7.132 1.00 0.00 O ATOM 361 CB CYS A 27 -1.489 -3.901 4.447 1.00 0.00 C ATOM 362 SG CYS A 27 -1.586 -3.894 2.638 1.00 0.00 S ATOM 0 H CYS A 27 -0.122 -5.575 5.673 1.00 0.00 H new ATOM 0 HA CYS A 27 0.521 -3.194 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.792 -4.873 4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.173 -3.162 4.865 1.00 0.00 H new ATOM 367 N ALA A 28 0.280 -1.294 5.631 1.00 0.00 N ATOM 368 CA ALA A 28 0.336 -0.203 6.650 1.00 0.00 C ATOM 369 C ALA A 28 -0.326 1.073 6.107 1.00 0.00 C ATOM 370 O ALA A 28 -0.517 1.203 4.914 1.00 0.00 O ATOM 371 CB ALA A 28 1.827 0.031 6.898 1.00 0.00 C ATOM 0 H ALA A 28 0.496 -1.001 4.678 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.194 -0.468 7.565 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.953 0.821 7.638 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.283 -0.888 7.267 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.309 0.326 5.966 1.00 0.00 H new ATOM 392 N SER A 30 -0.916 5.306 5.408 1.00 0.00 N ATOM 393 CA SER A 30 -0.097 6.271 4.601 1.00 0.00 C ATOM 394 C SER A 30 0.946 6.969 5.490 1.00 0.00 C ATOM 395 O SER A 30 1.878 7.586 4.999 1.00 0.00 O ATOM 396 CB SER A 30 -1.109 7.282 4.047 1.00 0.00 C ATOM 397 OG SER A 30 -0.427 8.415 3.506 1.00 0.00 O ATOM 0 HA SER A 30 0.459 5.775 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.718 6.812 3.275 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.787 7.600 4.839 1.00 0.00 H new ATOM 0 HG SER A 30 -1.082 9.053 3.154 1.00 0.00 H new ATOM 403 N THR A 31 0.802 6.883 6.793 1.00 0.00 N ATOM 404 CA THR A 31 1.784 7.544 7.699 1.00 0.00 C ATOM 405 C THR A 31 3.048 6.678 7.779 1.00 0.00 C ATOM 406 O THR A 31 3.347 6.079 8.795 1.00 0.00 O ATOM 407 CB THR A 31 1.077 7.618 9.059 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.142 8.339 8.915 1.00 0.00 O ATOM 409 CG2 THR A 31 1.971 8.329 10.075 1.00 0.00 C ATOM 0 H THR A 31 0.047 6.384 7.263 1.00 0.00 H new ATOM 0 HA THR A 31 2.089 8.533 7.358 1.00 0.00 H new ATOM 0 HB THR A 31 0.870 6.608 9.412 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.598 8.387 9.781 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.461 8.377 11.037 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.905 7.778 10.186 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.185 9.340 9.727 1.00 0.00 H new ATOM 417 N ASN A 32 3.787 6.598 6.705 1.00 0.00 N ATOM 418 CA ASN A 32 5.020 5.761 6.713 1.00 0.00 C ATOM 419 C ASN A 32 6.222 6.588 7.178 1.00 0.00 C ATOM 420 O ASN A 32 7.060 6.992 6.392 1.00 0.00 O ATOM 421 CB ASN A 32 5.200 5.287 5.265 1.00 0.00 C ATOM 422 CG ASN A 32 4.060 4.334 4.901 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.381 4.534 3.915 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.824 3.295 5.654 1.00 0.00 N ATOM 0 H ASN A 32 3.590 7.075 5.825 1.00 0.00 H new ATOM 0 HA ASN A 32 4.940 4.918 7.399 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.205 6.141 4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.160 4.784 5.151 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.070 2.652 5.414 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.394 3.126 6.483 1.00 0.00 H new ATOM 431 N TRP A 33 6.302 6.842 8.463 1.00 0.00 N ATOM 432 CA TRP A 33 7.451 7.645 9.003 1.00 0.00 C ATOM 433 C TRP A 33 8.703 6.751 9.138 1.00 0.00 C ATOM 434 O TRP A 33 9.348 6.458 8.154 1.00 0.00 O ATOM 435 CB TRP A 33 7.007 8.242 10.373 1.00 0.00 C ATOM 436 CG TRP A 33 6.181 7.282 11.205 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.229 5.932 11.137 1.00 0.00 C ATOM 438 CD2 TRP A 33 5.211 7.593 12.250 1.00 0.00 C ATOM 439 NE1 TRP A 33 5.336 5.398 12.045 1.00 0.00 N ATOM 440 CE2 TRP A 33 4.688 6.387 12.760 1.00 0.00 C ATOM 441 CE3 TRP A 33 4.738 8.808 12.781 1.00 0.00 C ATOM 442 CZ2 TRP A 33 3.732 6.377 13.772 1.00 0.00 C ATOM 443 CZ3 TRP A 33 3.777 8.801 13.806 1.00 0.00 C ATOM 444 CH2 TRP A 33 3.276 7.591 14.298 1.00 0.00 C ATOM 0 H TRP A 33 5.626 6.531 9.160 1.00 0.00 H new ATOM 0 HA TRP A 33 7.717 8.458 8.328 1.00 0.00 H new ATOM 0 HB2 TRP A 33 7.892 8.533 10.939 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.429 9.149 10.196 1.00 0.00 H new ATOM 0 HD1 TRP A 33 6.865 5.362 10.477 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.175 4.399 12.172 1.00 0.00 H new ATOM 0 HE3 TRP A 33 5.114 9.746 12.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.346 5.441 14.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 3.423 9.735 14.216 1.00 0.00 H new ATOM 0 HH2 TRP A 33 2.536 7.594 15.085 1.00 0.00 H new ATOM 455 N ILE A 34 9.051 6.309 10.324 1.00 0.00 N ATOM 456 CA ILE A 34 10.266 5.433 10.474 1.00 0.00 C ATOM 457 C ILE A 34 10.144 4.149 9.628 1.00 0.00 C ATOM 458 O ILE A 34 11.119 3.448 9.426 1.00 0.00 O ATOM 459 CB ILE A 34 10.356 5.081 11.970 1.00 0.00 C ATOM 460 CG1 ILE A 34 9.091 4.338 12.411 1.00 0.00 C ATOM 461 CG2 ILE A 34 10.503 6.363 12.798 1.00 0.00 C ATOM 462 CD1 ILE A 34 9.257 3.854 13.855 1.00 0.00 C ATOM 0 H ILE A 34 8.553 6.513 11.190 1.00 0.00 H new ATOM 0 HA ILE A 34 11.160 5.950 10.125 1.00 0.00 H new ATOM 0 HB ILE A 34 11.225 4.442 12.129 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.225 4.996 12.334 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.906 3.490 11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.566 6.108 13.856 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.409 6.889 12.497 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.638 7.005 12.631 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.356 3.326 14.167 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.112 3.181 13.917 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.421 4.710 14.509 1.00 0.00 H new ATOM 474 N LEU A 35 8.966 3.843 9.133 1.00 0.00 N ATOM 475 CA LEU A 35 8.784 2.611 8.295 1.00 0.00 C ATOM 476 C LEU A 35 8.303 2.988 6.877 1.00 0.00 C ATOM 477 O LEU A 35 7.154 2.778 6.523 1.00 0.00 O ATOM 478 CB LEU A 35 7.735 1.733 9.012 1.00 0.00 C ATOM 479 CG LEU A 35 6.785 2.573 9.882 1.00 0.00 C ATOM 480 CD1 LEU A 35 5.903 3.448 8.992 1.00 0.00 C ATOM 481 CD2 LEU A 35 5.897 1.640 10.706 1.00 0.00 C ATOM 0 H LEU A 35 8.120 4.395 9.274 1.00 0.00 H new ATOM 0 HA LEU A 35 9.725 2.073 8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.157 1.180 8.272 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.242 0.996 9.635 1.00 0.00 H new ATOM 0 HG LEU A 35 7.373 3.208 10.545 1.00 0.00 H new ATOM 0 HD11 LEU A 35 5.232 4.040 9.614 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.531 4.113 8.399 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.316 2.815 8.327 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.222 2.232 11.324 1.00 0.00 H new ATOM 0 HD22 LEU A 35 5.315 1.007 10.037 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.520 1.015 11.345 1.00 0.00 H new ATOM 493 N PRO A 36 9.210 3.538 6.109 1.00 0.00 N ATOM 494 CA PRO A 36 8.892 3.943 4.715 1.00 0.00 C ATOM 495 C PRO A 36 8.767 2.708 3.802 1.00 0.00 C ATOM 496 O PRO A 36 8.832 1.580 4.255 1.00 0.00 O ATOM 497 CB PRO A 36 10.090 4.805 4.315 1.00 0.00 C ATOM 498 CG PRO A 36 11.212 4.345 5.188 1.00 0.00 C ATOM 499 CD PRO A 36 10.601 3.831 6.468 1.00 0.00 C ATOM 0 HA PRO A 36 7.943 4.472 4.628 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.333 4.676 3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.881 5.864 4.467 1.00 0.00 H new ATOM 0 HG2 PRO A 36 11.787 3.561 4.694 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.901 5.165 5.393 1.00 0.00 H new ATOM 0 HD2 PRO A 36 11.116 2.940 6.826 1.00 0.00 H new ATOM 0 HD3 PRO A 36 10.659 4.574 7.264 1.00 0.00 H new ATOM 507 N GLY A 37 8.596 2.914 2.517 1.00 0.00 N ATOM 508 CA GLY A 37 8.471 1.753 1.581 1.00 0.00 C ATOM 509 C GLY A 37 7.691 2.158 0.324 1.00 0.00 C ATOM 510 O GLY A 37 8.013 1.737 -0.771 1.00 0.00 O ATOM 0 H GLY A 37 8.538 3.833 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.462 1.395 1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.963 0.928 2.081 1.00 0.00 H new ATOM 514 N CYS A 38 6.676 2.969 0.462 1.00 0.00 N ATOM 515 CA CYS A 38 5.887 3.393 -0.738 1.00 0.00 C ATOM 516 C CYS A 38 5.701 4.916 -0.747 1.00 0.00 C ATOM 517 O CYS A 38 5.488 5.528 0.284 1.00 0.00 O ATOM 518 CB CYS A 38 4.531 2.687 -0.601 1.00 0.00 C ATOM 519 SG CYS A 38 3.846 2.983 1.053 1.00 0.00 S ATOM 0 H CYS A 38 6.358 3.357 1.350 1.00 0.00 H new ATOM 0 HA CYS A 38 6.390 3.131 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.841 3.054 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.650 1.617 -0.769 1.00 0.00 H new