USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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+ 170:sc= 1.96 (180deg=1.33) USER MOD Single : A 10 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.0237) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0.0254 K(o=0.025,f=-1.1!) USER MOD Single : A 20 ASN : amide:sc= -2.41 K(o=-2.4,f=-0.87) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0719 USER MOD Single : A 30 SER OG : rot -44:sc= 0.257 USER MOD Single : A 31 THR OG1 : rot 53:sc= 1.23 USER MOD Single : A 32 ASN : amide:sc= 0.675 K(o=0.67,f=0) USER MOD Single : A 39 SER OG : rot 102:sc= 0.18 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0328 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 9.861 -5.215 8.666 1.00 0.00 N ATOM 37 CA PHE A 4 10.106 -4.712 7.284 1.00 0.00 C ATOM 38 C PHE A 4 8.866 -4.943 6.422 1.00 0.00 C ATOM 39 O PHE A 4 8.407 -6.058 6.258 1.00 0.00 O ATOM 40 CB PHE A 4 11.289 -5.529 6.752 1.00 0.00 C ATOM 41 CG PHE A 4 11.772 -4.932 5.448 1.00 0.00 C ATOM 42 CD1 PHE A 4 12.419 -3.688 5.439 1.00 0.00 C ATOM 43 CD2 PHE A 4 11.575 -5.625 4.247 1.00 0.00 C ATOM 44 CE1 PHE A 4 12.866 -3.137 4.229 1.00 0.00 C ATOM 45 CE2 PHE A 4 12.020 -5.074 3.038 1.00 0.00 C ATOM 46 CZ PHE A 4 12.668 -3.833 3.030 1.00 0.00 C ATOM 0 HA PHE A 4 10.320 -3.643 7.268 1.00 0.00 H new ATOM 0 HB2 PHE A 4 12.098 -5.535 7.483 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.989 -6.566 6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.573 -3.154 6.365 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.080 -6.585 4.253 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.362 -2.178 4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.863 -5.607 2.112 1.00 0.00 H new ATOM 0 HZ PHE A 4 13.016 -3.412 2.098 1.00 0.00 H new ATOM 56 N CYS A 5 8.320 -3.895 5.871 1.00 0.00 N ATOM 57 CA CYS A 5 7.104 -4.046 5.011 1.00 0.00 C ATOM 58 C CYS A 5 7.497 -4.118 3.529 1.00 0.00 C ATOM 59 O CYS A 5 8.647 -3.953 3.171 1.00 0.00 O ATOM 60 CB CYS A 5 6.246 -2.803 5.288 1.00 0.00 C ATOM 61 SG CYS A 5 7.168 -1.297 4.861 1.00 0.00 S ATOM 0 H CYS A 5 8.660 -2.939 5.977 1.00 0.00 H new ATOM 0 HA CYS A 5 6.562 -4.965 5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.325 -2.851 4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.959 -2.777 6.339 1.00 0.00 H new ATOM 66 N LYS A 6 6.544 -4.363 2.668 1.00 0.00 N ATOM 67 CA LYS A 6 6.847 -4.444 1.211 1.00 0.00 C ATOM 68 C LYS A 6 6.529 -3.107 0.543 1.00 0.00 C ATOM 69 O LYS A 6 5.484 -2.523 0.778 1.00 0.00 O ATOM 70 CB LYS A 6 5.941 -5.552 0.658 1.00 0.00 C ATOM 71 CG LYS A 6 6.735 -6.857 0.537 1.00 0.00 C ATOM 72 CD LYS A 6 5.993 -7.985 1.255 1.00 0.00 C ATOM 73 CE LYS A 6 6.686 -8.301 2.589 1.00 0.00 C ATOM 74 NZ LYS A 6 5.614 -8.179 3.618 1.00 0.00 N ATOM 0 H LYS A 6 5.565 -4.511 2.914 1.00 0.00 H new ATOM 0 HA LYS A 6 7.898 -4.661 1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.084 -5.696 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.549 -5.262 -0.317 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.874 -7.112 -0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.728 -6.730 0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.957 -7.695 1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.971 -8.875 0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.116 -9.303 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.502 -7.605 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.963 -8.542 4.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.346 -7.180 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.783 -8.730 3.321 1.00 0.00 H new ATOM 88 N ALA A 7 7.421 -2.616 -0.276 1.00 0.00 N ATOM 89 CA ALA A 7 7.192 -1.310 -0.966 1.00 0.00 C ATOM 90 C ALA A 7 6.021 -1.414 -1.945 1.00 0.00 C ATOM 91 O ALA A 7 5.318 -2.409 -1.997 1.00 0.00 O ATOM 92 CB ALA A 7 8.499 -1.010 -1.715 1.00 0.00 C ATOM 0 H ALA A 7 8.308 -3.068 -0.499 1.00 0.00 H new ATOM 0 HA ALA A 7 6.939 -0.519 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.405 -0.063 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.321 -0.945 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.701 -1.808 -2.429 1.00 0.00 H new ATOM 98 N ASP A 8 5.811 -0.382 -2.708 1.00 0.00 N ATOM 99 CA ASP A 8 4.681 -0.378 -3.686 1.00 0.00 C ATOM 100 C ASP A 8 4.933 -1.374 -4.816 1.00 0.00 C ATOM 101 O ASP A 8 6.012 -1.922 -4.947 1.00 0.00 O ATOM 102 CB ASP A 8 4.595 1.053 -4.227 1.00 0.00 C ATOM 103 CG ASP A 8 3.844 1.942 -3.236 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.688 1.659 -2.968 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.442 2.890 -2.758 1.00 0.00 O ATOM 0 H ASP A 8 6.375 0.468 -2.699 1.00 0.00 H new ATOM 0 HA ASP A 8 3.747 -0.679 -3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.597 1.448 -4.395 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.085 1.056 -5.190 1.00 0.00 H new ATOM 110 N GLU A 9 3.916 -1.634 -5.602 1.00 0.00 N ATOM 111 CA GLU A 9 3.991 -2.617 -6.727 1.00 0.00 C ATOM 112 C GLU A 9 3.998 -4.055 -6.184 1.00 0.00 C ATOM 113 O GLU A 9 3.356 -4.926 -6.728 1.00 0.00 O ATOM 114 CB GLU A 9 5.279 -2.311 -7.497 1.00 0.00 C ATOM 115 CG GLU A 9 5.006 -2.409 -9.001 1.00 0.00 C ATOM 116 CD GLU A 9 6.082 -1.656 -9.782 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.241 -2.004 -9.642 1.00 0.00 O ATOM 118 OE2 GLU A 9 5.727 -0.753 -10.521 1.00 0.00 O ATOM 0 H GLU A 9 3.004 -1.188 -5.505 1.00 0.00 H new ATOM 0 HA GLU A 9 3.125 -2.531 -7.383 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.638 -1.313 -7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.062 -3.013 -7.212 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.988 -3.455 -9.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.024 -1.994 -9.228 1.00 0.00 H new ATOM 125 N LYS A 10 4.700 -4.302 -5.105 1.00 0.00 N ATOM 126 CA LYS A 10 4.754 -5.680 -4.516 1.00 0.00 C ATOM 127 C LYS A 10 3.334 -6.242 -4.346 1.00 0.00 C ATOM 128 O LYS A 10 2.601 -5.817 -3.480 1.00 0.00 O ATOM 129 CB LYS A 10 5.438 -5.513 -3.150 1.00 0.00 C ATOM 130 CG LYS A 10 6.888 -5.035 -3.343 1.00 0.00 C ATOM 131 CD LYS A 10 7.698 -6.106 -4.092 1.00 0.00 C ATOM 132 CE LYS A 10 8.722 -6.748 -3.148 1.00 0.00 C ATOM 133 NZ LYS A 10 9.829 -5.753 -3.029 1.00 0.00 N ATOM 0 H LYS A 10 5.244 -3.602 -4.601 1.00 0.00 H new ATOM 0 HA LYS A 10 5.296 -6.377 -5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.887 -4.794 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.427 -6.460 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.900 -4.100 -3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.345 -4.832 -2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.028 -6.869 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.209 -5.657 -4.944 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.280 -6.962 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.086 -7.695 -3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.743 -6.234 -3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.721 -5.024 -3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.795 -5.307 -2.090 1.00 0.00 H new ATOM 162 N CYS A 12 0.465 -8.725 -3.235 1.00 0.00 N ATOM 163 CA CYS A 12 0.294 -9.629 -2.063 1.00 0.00 C ATOM 164 C CYS A 12 -1.192 -9.712 -1.683 1.00 0.00 C ATOM 165 O CYS A 12 -2.046 -9.226 -2.407 1.00 0.00 O ATOM 166 CB CYS A 12 1.146 -8.983 -0.962 1.00 0.00 C ATOM 167 SG CYS A 12 0.145 -7.850 0.017 1.00 0.00 S ATOM 0 HA CYS A 12 0.608 -10.656 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.568 -9.755 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.984 -8.447 -1.408 1.00 0.00 H new ATOM 172 N GLU A 13 -1.520 -10.343 -0.583 1.00 0.00 N ATOM 173 CA GLU A 13 -2.958 -10.485 -0.206 1.00 0.00 C ATOM 174 C GLU A 13 -3.468 -9.287 0.619 1.00 0.00 C ATOM 175 O GLU A 13 -4.521 -8.747 0.330 1.00 0.00 O ATOM 176 CB GLU A 13 -3.040 -11.783 0.619 1.00 0.00 C ATOM 177 CG GLU A 13 -2.231 -12.914 -0.040 1.00 0.00 C ATOM 178 CD GLU A 13 -2.513 -12.974 -1.547 1.00 0.00 C ATOM 179 OE1 GLU A 13 -3.669 -13.101 -1.912 1.00 0.00 O ATOM 180 OE2 GLU A 13 -1.564 -12.909 -2.310 1.00 0.00 O ATOM 0 H GLU A 13 -0.856 -10.764 0.067 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.587 -10.517 -1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.663 -11.602 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.082 -12.088 0.719 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.166 -12.753 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.487 -13.868 0.421 1.00 0.00 H new ATOM 187 N TYR A 14 -2.762 -8.873 1.654 1.00 0.00 N ATOM 188 CA TYR A 14 -3.259 -7.724 2.491 1.00 0.00 C ATOM 189 C TYR A 14 -2.240 -6.576 2.533 1.00 0.00 C ATOM 190 O TYR A 14 -1.140 -6.681 2.041 1.00 0.00 O ATOM 191 CB TYR A 14 -3.447 -8.311 3.897 1.00 0.00 C ATOM 192 CG TYR A 14 -4.619 -9.267 3.896 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.490 -10.525 3.297 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.828 -8.889 4.484 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.566 -11.405 3.281 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.912 -9.771 4.472 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.781 -11.030 3.868 1.00 0.00 C ATOM 198 OH TYR A 14 -7.851 -11.899 3.859 1.00 0.00 O ATOM 0 H TYR A 14 -1.874 -9.276 1.952 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.178 -7.304 2.082 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.541 -8.831 4.209 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.619 -7.510 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.552 -10.813 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.925 -7.918 4.947 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.465 -12.375 2.817 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.848 -9.484 4.927 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.615 -11.482 4.309 1.00 0.00 H new ATOM 208 N HIS A 15 -2.595 -5.475 3.139 1.00 0.00 N ATOM 209 CA HIS A 15 -1.626 -4.326 3.223 1.00 0.00 C ATOM 210 C HIS A 15 -0.843 -4.408 4.534 1.00 0.00 C ATOM 211 O HIS A 15 0.234 -3.863 4.642 1.00 0.00 O ATOM 212 CB HIS A 15 -2.421 -2.999 3.166 1.00 0.00 C ATOM 213 CG HIS A 15 -3.880 -3.239 2.884 1.00 0.00 C ATOM 214 ND1 HIS A 15 -4.777 -3.509 3.897 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.610 -3.270 1.719 1.00 0.00 C ATOM 216 CE1 HIS A 15 -5.977 -3.696 3.341 1.00 0.00 C ATOM 217 NE2 HIS A 15 -5.941 -3.561 2.018 1.00 0.00 N ATOM 0 H HIS A 15 -3.502 -5.315 3.577 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.924 -4.370 2.391 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.315 -2.470 4.113 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.001 -2.356 2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.215 -3.096 0.729 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.871 -3.929 3.900 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.718 -3.651 1.364 1.00 0.00 H new ATOM 225 N ALA A 16 -1.377 -5.082 5.526 1.00 0.00 N ATOM 226 CA ALA A 16 -0.666 -5.207 6.845 1.00 0.00 C ATOM 227 C ALA A 16 0.841 -5.479 6.663 1.00 0.00 C ATOM 228 O ALA A 16 1.655 -4.966 7.402 1.00 0.00 O ATOM 229 CB ALA A 16 -1.343 -6.388 7.543 1.00 0.00 C ATOM 0 H ALA A 16 -2.280 -5.554 5.481 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.732 -4.284 7.420 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.882 -6.548 8.517 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.404 -6.174 7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.227 -7.285 6.935 1.00 0.00 H new ATOM 235 N ASP A 17 1.220 -6.275 5.694 1.00 0.00 N ATOM 236 CA ASP A 17 2.682 -6.564 5.484 1.00 0.00 C ATOM 237 C ASP A 17 3.277 -5.662 4.383 1.00 0.00 C ATOM 238 O ASP A 17 4.422 -5.822 3.985 1.00 0.00 O ATOM 239 CB ASP A 17 2.736 -8.035 5.062 1.00 0.00 C ATOM 240 CG ASP A 17 2.464 -8.159 3.561 1.00 0.00 C ATOM 241 OD1 ASP A 17 1.439 -7.678 3.125 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.290 -8.741 2.875 1.00 0.00 O ATOM 0 H ASP A 17 0.588 -6.737 5.040 1.00 0.00 H new ATOM 0 HA ASP A 17 3.265 -6.369 6.384 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.714 -8.454 5.299 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.999 -8.610 5.622 1.00 0.00 H new ATOM 247 N CYS A 18 2.516 -4.729 3.885 1.00 0.00 N ATOM 248 CA CYS A 18 3.013 -3.823 2.812 1.00 0.00 C ATOM 249 C CYS A 18 3.234 -2.413 3.378 1.00 0.00 C ATOM 250 O CYS A 18 2.617 -2.022 4.346 1.00 0.00 O ATOM 251 CB CYS A 18 1.887 -3.821 1.775 1.00 0.00 C ATOM 252 SG CYS A 18 2.368 -2.817 0.347 1.00 0.00 S ATOM 0 H CYS A 18 1.556 -4.553 4.180 1.00 0.00 H new ATOM 0 HA CYS A 18 3.965 -4.143 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.671 -4.841 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.973 -3.425 2.218 1.00 0.00 H new ATOM 257 N CYS A 19 4.103 -1.643 2.785 1.00 0.00 N ATOM 258 CA CYS A 19 4.342 -0.259 3.299 1.00 0.00 C ATOM 259 C CYS A 19 3.202 0.681 2.881 1.00 0.00 C ATOM 260 O CYS A 19 3.103 1.795 3.361 1.00 0.00 O ATOM 261 CB CYS A 19 5.670 0.197 2.684 1.00 0.00 C ATOM 262 SG CYS A 19 6.921 -1.102 2.867 1.00 0.00 S ATOM 0 H CYS A 19 4.657 -1.907 1.971 1.00 0.00 H new ATOM 0 HA CYS A 19 4.380 -0.242 4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.529 0.431 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.010 1.111 3.171 1.00 0.00 H new ATOM 267 N ASN A 20 2.334 0.244 1.997 1.00 0.00 N ATOM 268 CA ASN A 20 1.203 1.114 1.556 1.00 0.00 C ATOM 269 C ASN A 20 -0.096 0.300 1.552 1.00 0.00 C ATOM 270 O ASN A 20 -0.554 -0.138 2.588 1.00 0.00 O ATOM 271 CB ASN A 20 1.572 1.585 0.140 1.00 0.00 C ATOM 272 CG ASN A 20 2.975 2.180 0.145 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.145 3.380 0.231 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.999 1.379 0.073 1.00 0.00 N ATOM 0 H ASN A 20 2.363 -0.679 1.564 1.00 0.00 H new ATOM 0 HA ASN A 20 1.045 1.965 2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.524 0.748 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.853 2.328 -0.205 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.946 1.759 0.089 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.855 0.372 0.001 1.00 0.00 H new ATOM 281 N CYS A 21 -0.696 0.083 0.404 1.00 0.00 N ATOM 282 CA CYS A 21 -1.966 -0.702 0.370 1.00 0.00 C ATOM 283 C CYS A 21 -1.895 -1.820 -0.674 1.00 0.00 C ATOM 284 O CYS A 21 -1.815 -1.575 -1.856 1.00 0.00 O ATOM 285 CB CYS A 21 -3.053 0.306 -0.009 1.00 0.00 C ATOM 286 SG CYS A 21 -4.187 0.520 1.387 1.00 0.00 S ATOM 0 H CYS A 21 -0.362 0.413 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.163 -1.182 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.601 1.262 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.599 -0.043 -0.885 1.00 0.00 H new ATOM 291 N CYS A 22 -1.956 -3.051 -0.253 1.00 0.00 N ATOM 292 CA CYS A 22 -1.928 -4.171 -1.242 1.00 0.00 C ATOM 293 C CYS A 22 -3.323 -4.293 -1.839 1.00 0.00 C ATOM 294 O CYS A 22 -4.254 -4.696 -1.171 1.00 0.00 O ATOM 295 CB CYS A 22 -1.582 -5.428 -0.447 1.00 0.00 C ATOM 296 SG CYS A 22 -0.178 -6.274 -1.204 1.00 0.00 S ATOM 0 H CYS A 22 -2.024 -3.333 0.725 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.208 -4.015 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.344 -5.162 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.443 -6.095 -0.413 1.00 0.00 H new ATOM 301 N LEU A 23 -3.479 -3.923 -3.078 1.00 0.00 N ATOM 302 CA LEU A 23 -4.825 -3.989 -3.707 1.00 0.00 C ATOM 303 C LEU A 23 -4.930 -5.214 -4.613 1.00 0.00 C ATOM 304 O LEU A 23 -4.102 -6.105 -4.538 1.00 0.00 O ATOM 305 CB LEU A 23 -4.947 -2.675 -4.494 1.00 0.00 C ATOM 306 CG LEU A 23 -6.309 -2.029 -4.216 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.284 -1.340 -2.848 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.610 -0.993 -5.301 1.00 0.00 C ATOM 0 H LEU A 23 -2.733 -3.578 -3.682 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.631 -4.093 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.146 -1.993 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.836 -2.868 -5.561 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.081 -2.798 -4.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.254 -0.882 -2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.069 -2.076 -2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.512 -0.571 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.578 -0.532 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.836 -0.226 -5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.631 -1.482 -6.275 1.00 0.00 H new ATOM 320 N SER A 24 -5.953 -5.249 -5.448 1.00 0.00 N ATOM 321 CA SER A 24 -6.204 -6.397 -6.399 1.00 0.00 C ATOM 322 C SER A 24 -4.989 -7.332 -6.525 1.00 0.00 C ATOM 323 O SER A 24 -5.063 -8.499 -6.192 1.00 0.00 O ATOM 324 CB SER A 24 -6.512 -5.734 -7.746 1.00 0.00 C ATOM 325 OG SER A 24 -7.232 -4.516 -7.541 1.00 0.00 O ATOM 0 H SER A 24 -6.647 -4.505 -5.512 1.00 0.00 H new ATOM 0 HA SER A 24 -7.018 -7.027 -6.041 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.584 -5.531 -8.281 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.097 -6.411 -8.368 1.00 0.00 H new ATOM 0 HG SER A 24 -7.423 -4.099 -8.407 1.00 0.00 H new ATOM 331 N GLY A 25 -3.870 -6.829 -6.983 1.00 0.00 N ATOM 332 CA GLY A 25 -2.659 -7.694 -7.101 1.00 0.00 C ATOM 333 C GLY A 25 -1.412 -6.819 -7.164 1.00 0.00 C ATOM 334 O GLY A 25 -0.619 -6.959 -8.069 1.00 0.00 O ATOM 0 H GLY A 25 -3.744 -5.861 -7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.598 -8.371 -6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.727 -8.313 -7.996 1.00 0.00 H new ATOM 338 N ILE A 26 -1.231 -5.915 -6.222 1.00 0.00 N ATOM 339 CA ILE A 26 -0.024 -5.018 -6.243 1.00 0.00 C ATOM 340 C ILE A 26 -0.041 -4.066 -5.036 1.00 0.00 C ATOM 341 O ILE A 26 -1.084 -3.605 -4.602 1.00 0.00 O ATOM 342 CB ILE A 26 -0.111 -4.247 -7.584 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.062 -4.651 -8.481 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.059 -2.732 -7.355 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.709 -4.357 -9.937 1.00 0.00 C ATOM 0 H ILE A 26 -1.867 -5.760 -5.440 1.00 0.00 H new ATOM 0 HA ILE A 26 0.909 -5.577 -6.172 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.059 -4.498 -8.059 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.959 -4.103 -8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.283 -5.711 -8.355 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.122 -2.217 -8.313 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.896 -2.430 -6.725 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.878 -2.470 -6.863 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.542 -4.644 -10.578 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.178 -4.925 -10.218 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.510 -3.292 -10.055 1.00 0.00 H new ATOM 357 N CYS A 27 1.110 -3.770 -4.493 1.00 0.00 N ATOM 358 CA CYS A 27 1.168 -2.840 -3.326 1.00 0.00 C ATOM 359 C CYS A 27 1.050 -1.406 -3.836 1.00 0.00 C ATOM 360 O CYS A 27 1.947 -0.898 -4.464 1.00 0.00 O ATOM 361 CB CYS A 27 2.535 -3.066 -2.671 1.00 0.00 C ATOM 362 SG CYS A 27 2.344 -4.113 -1.203 1.00 0.00 S ATOM 0 H CYS A 27 2.011 -4.131 -4.806 1.00 0.00 H new ATOM 0 HA CYS A 27 0.363 -3.015 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.215 -3.538 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.978 -2.110 -2.392 1.00 0.00 H new ATOM 367 N ALA A 28 -0.051 -0.760 -3.607 1.00 0.00 N ATOM 368 CA ALA A 28 -0.208 0.640 -4.116 1.00 0.00 C ATOM 369 C ALA A 28 -0.840 1.554 -3.061 1.00 0.00 C ATOM 370 O ALA A 28 -1.421 1.084 -2.099 1.00 0.00 O ATOM 371 CB ALA A 28 -1.136 0.513 -5.326 1.00 0.00 C ATOM 0 H ALA A 28 -0.850 -1.130 -3.093 1.00 0.00 H new ATOM 0 HA ALA A 28 0.756 1.084 -4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.304 1.498 -5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.677 -0.138 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.089 0.088 -5.011 1.00 0.00 H new ATOM 392 N SER A 30 -3.521 4.094 -1.391 1.00 0.00 N ATOM 393 CA SER A 30 -5.019 4.113 -1.433 1.00 0.00 C ATOM 394 C SER A 30 -5.580 4.696 -0.127 1.00 0.00 C ATOM 395 O SER A 30 -6.614 4.278 0.358 1.00 0.00 O ATOM 396 CB SER A 30 -5.432 2.640 -1.591 1.00 0.00 C ATOM 397 OG SER A 30 -6.824 2.558 -1.885 1.00 0.00 O ATOM 0 HA SER A 30 -5.402 4.732 -2.245 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.854 2.174 -2.389 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.211 2.091 -0.676 1.00 0.00 H new ATOM 0 HG SER A 30 -7.319 3.167 -1.298 1.00 0.00 H new ATOM 403 N THR A 31 -4.899 5.653 0.450 1.00 0.00 N ATOM 404 CA THR A 31 -5.374 6.265 1.727 1.00 0.00 C ATOM 405 C THR A 31 -4.567 7.548 2.007 1.00 0.00 C ATOM 406 O THR A 31 -4.071 7.773 3.091 1.00 0.00 O ATOM 407 CB THR A 31 -5.137 5.180 2.794 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.727 5.579 4.021 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.642 4.949 2.993 1.00 0.00 C ATOM 0 H THR A 31 -4.027 6.039 0.088 1.00 0.00 H new ATOM 0 HA THR A 31 -6.423 6.562 1.706 1.00 0.00 H new ATOM 0 HB THR A 31 -5.594 4.250 2.457 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.667 5.813 3.871 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.490 4.180 3.750 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.195 4.626 2.053 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.171 5.876 3.319 1.00 0.00 H new ATOM 417 N ASN A 32 -4.446 8.394 1.020 1.00 0.00 N ATOM 418 CA ASN A 32 -3.690 9.672 1.195 1.00 0.00 C ATOM 419 C ASN A 32 -4.654 10.804 1.545 1.00 0.00 C ATOM 420 O ASN A 32 -4.394 11.957 1.252 1.00 0.00 O ATOM 421 CB ASN A 32 -3.073 9.935 -0.179 1.00 0.00 C ATOM 422 CG ASN A 32 -1.716 10.618 -0.020 1.00 0.00 C ATOM 423 OD1 ASN A 32 -0.707 10.088 -0.440 1.00 0.00 O ATOM 424 ND2 ASN A 32 -1.645 11.779 0.565 1.00 0.00 N ATOM 0 H ASN A 32 -4.842 8.255 0.090 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.948 9.613 1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.956 8.996 -0.720 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.738 10.563 -0.771 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -0.743 12.243 0.670 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.492 12.225 0.918 1.00 0.00 H new ATOM 431 N TRP A 33 -5.772 10.482 2.135 1.00 0.00 N ATOM 432 CA TRP A 33 -6.777 11.530 2.465 1.00 0.00 C ATOM 433 C TRP A 33 -7.842 10.954 3.411 1.00 0.00 C ATOM 434 O TRP A 33 -7.697 10.991 4.615 1.00 0.00 O ATOM 435 CB TRP A 33 -7.410 11.961 1.111 1.00 0.00 C ATOM 436 CG TRP A 33 -7.164 10.933 0.027 1.00 0.00 C ATOM 437 CD1 TRP A 33 -7.445 9.610 0.113 1.00 0.00 C ATOM 438 CD2 TRP A 33 -6.587 11.135 -1.297 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.066 8.990 -1.062 1.00 0.00 N ATOM 440 CE2 TRP A 33 -6.535 9.888 -1.966 1.00 0.00 C ATOM 441 CE3 TRP A 33 -6.102 12.269 -1.971 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.026 9.770 -3.259 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -5.586 12.155 -3.275 1.00 0.00 C ATOM 444 CH2 TRP A 33 -5.548 10.907 -3.916 1.00 0.00 C ATOM 0 H TRP A 33 -6.033 9.533 2.404 1.00 0.00 H new ATOM 0 HA TRP A 33 -6.325 12.383 2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.483 12.105 1.240 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -6.994 12.921 0.804 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -7.893 9.119 0.964 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.166 7.991 -1.240 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.126 13.233 -1.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.001 8.808 -3.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.217 13.032 -3.785 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.150 10.825 -4.916 1.00 0.00 H new ATOM 455 N ILE A 34 -8.908 10.415 2.871 1.00 0.00 N ATOM 456 CA ILE A 34 -9.986 9.842 3.744 1.00 0.00 C ATOM 457 C ILE A 34 -10.178 8.335 3.496 1.00 0.00 C ATOM 458 O ILE A 34 -10.660 7.625 4.355 1.00 0.00 O ATOM 459 CB ILE A 34 -11.258 10.619 3.377 1.00 0.00 C ATOM 460 CG1 ILE A 34 -11.538 10.502 1.870 1.00 0.00 C ATOM 461 CG2 ILE A 34 -11.083 12.097 3.743 1.00 0.00 C ATOM 462 CD1 ILE A 34 -12.915 11.091 1.564 1.00 0.00 C ATOM 0 H ILE A 34 -9.080 10.346 1.868 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.733 9.940 4.800 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.097 10.198 3.931 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.770 11.030 1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.500 9.457 1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.987 12.646 3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -10.900 12.188 4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -10.236 12.510 3.194 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -13.116 11.009 0.496 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -13.676 10.544 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -12.935 12.140 1.858 1.00 0.00 H new ATOM 474 N LEU A 35 -9.824 7.847 2.330 1.00 0.00 N ATOM 475 CA LEU A 35 -10.000 6.387 2.028 1.00 0.00 C ATOM 476 C LEU A 35 -9.377 5.517 3.135 1.00 0.00 C ATOM 477 O LEU A 35 -8.164 5.468 3.278 1.00 0.00 O ATOM 478 CB LEU A 35 -9.267 6.157 0.701 1.00 0.00 C ATOM 479 CG LEU A 35 -10.287 5.866 -0.407 1.00 0.00 C ATOM 480 CD1 LEU A 35 -9.640 6.086 -1.775 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.758 4.415 -0.305 1.00 0.00 C ATOM 0 H LEU A 35 -9.420 8.397 1.572 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.054 6.116 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.676 7.036 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.572 5.323 0.798 1.00 0.00 H new ATOM 0 HG LEU A 35 -11.138 6.537 -0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.368 5.878 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.304 7.120 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.787 5.417 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -11.483 4.211 -1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.904 3.747 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.224 4.251 0.667 1.00 0.00 H new ATOM 493 N PRO A 36 -10.227 4.855 3.886 1.00 0.00 N ATOM 494 CA PRO A 36 -9.752 3.980 4.987 1.00 0.00 C ATOM 495 C PRO A 36 -9.222 2.652 4.425 1.00 0.00 C ATOM 496 O PRO A 36 -9.830 1.609 4.579 1.00 0.00 O ATOM 497 CB PRO A 36 -11.003 3.757 5.832 1.00 0.00 C ATOM 498 CG PRO A 36 -12.154 3.956 4.894 1.00 0.00 C ATOM 499 CD PRO A 36 -11.691 4.868 3.787 1.00 0.00 C ATOM 0 HA PRO A 36 -8.932 4.415 5.558 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.014 2.755 6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.047 4.461 6.663 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.486 3.000 4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.004 4.392 5.419 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.026 4.511 2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.088 5.876 3.911 1.00 0.00 H new ATOM 507 N GLY A 37 -8.094 2.687 3.768 1.00 0.00 N ATOM 508 CA GLY A 37 -7.525 1.434 3.186 1.00 0.00 C ATOM 509 C GLY A 37 -6.459 0.856 4.118 1.00 0.00 C ATOM 510 O GLY A 37 -6.601 -0.235 4.634 1.00 0.00 O ATOM 0 H GLY A 37 -7.541 3.529 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.319 0.703 3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.090 1.643 2.209 1.00 0.00 H new ATOM 514 N CYS A 38 -5.387 1.571 4.335 1.00 0.00 N ATOM 515 CA CYS A 38 -4.304 1.053 5.226 1.00 0.00 C ATOM 516 C CYS A 38 -3.660 2.198 6.010 1.00 0.00 C ATOM 517 O CYS A 38 -3.612 3.323 5.548 1.00 0.00 O ATOM 518 CB CYS A 38 -3.282 0.411 4.279 1.00 0.00 C ATOM 519 SG CYS A 38 -3.071 1.439 2.797 1.00 0.00 S ATOM 0 H CYS A 38 -5.213 2.493 3.934 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.684 0.344 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.326 0.294 4.789 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.615 -0.587 3.994 1.00 0.00 H new ATOM 524 N SER A 39 -3.175 1.917 7.193 1.00 0.00 N ATOM 525 CA SER A 39 -2.537 2.978 8.035 1.00 0.00 C ATOM 526 C SER A 39 -1.336 3.609 7.312 1.00 0.00 C ATOM 527 O SER A 39 -0.228 3.103 7.360 1.00 0.00 O ATOM 528 CB SER A 39 -2.080 2.262 9.310 1.00 0.00 C ATOM 529 OG SER A 39 -2.902 1.118 9.538 1.00 0.00 O ATOM 0 H SER A 39 -3.193 0.989 7.617 1.00 0.00 H new ATOM 0 HA SER A 39 -3.231 3.791 8.248 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.037 1.960 9.215 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.139 2.940 10.161 1.00 0.00 H new ATOM 0 HG SER A 39 -2.422 0.310 9.260 1.00 0.00 H new ATOM 535 N THR A 40 -1.547 4.713 6.649 1.00 0.00 N ATOM 536 CA THR A 40 -0.422 5.388 5.921 1.00 0.00 C ATOM 537 C THR A 40 -0.442 6.898 6.214 1.00 0.00 C ATOM 538 O THR A 40 0.410 7.410 6.916 1.00 0.00 O ATOM 539 CB THR A 40 -0.668 5.103 4.426 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.065 3.746 4.249 1.00 0.00 O ATOM 541 CG2 THR A 40 0.621 5.357 3.641 1.00 0.00 C ATOM 0 H THR A 40 -2.450 5.182 6.577 1.00 0.00 H new ATOM 0 HA THR A 40 0.556 5.020 6.233 1.00 0.00 H new ATOM 0 HB THR A 40 -1.458 5.760 4.063 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.221 3.572 3.297 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.449 5.156 2.584 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.926 6.396 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.408 4.700 4.012 1.00 0.00 H new