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+ 153:sc=-0.00712 (180deg=-0.184) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= 0.0338 (180deg=-0.452) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.05! C(o=-2!,f=-3.3!) USER MOD Single : A 20 ASN : amide:sc= -1.83 K(o=-1.8,f=-0.88) USER MOD Single : A 24 SER OG : rot 180:sc=0.000829 USER MOD Single : A 30 SER OG : rot 53:sc= 0.735 USER MOD Single : A 31 THR OG1 : rot -49:sc= 1.11 USER MOD Single : A 32 ASN : amide:sc= 0.226 X(o=0.23,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00596 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 8.429 -1.501 8.655 1.00 0.00 N ATOM 37 CA PHE A 4 8.235 -2.963 8.925 1.00 0.00 C ATOM 38 C PHE A 4 7.218 -3.560 7.941 1.00 0.00 C ATOM 39 O PHE A 4 6.343 -4.313 8.312 1.00 0.00 O ATOM 40 CB PHE A 4 7.733 -3.067 10.378 1.00 0.00 C ATOM 41 CG PHE A 4 6.567 -2.125 10.615 1.00 0.00 C ATOM 42 CD1 PHE A 4 5.258 -2.545 10.344 1.00 0.00 C ATOM 43 CD2 PHE A 4 6.795 -0.837 11.116 1.00 0.00 C ATOM 44 CE1 PHE A 4 4.185 -1.676 10.568 1.00 0.00 C ATOM 45 CE2 PHE A 4 5.720 0.029 11.340 1.00 0.00 C ATOM 46 CZ PHE A 4 4.415 -0.390 11.066 1.00 0.00 C ATOM 0 HA PHE A 4 9.161 -3.523 8.793 1.00 0.00 H new ATOM 0 HB2 PHE A 4 7.427 -4.092 10.589 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.544 -2.828 11.066 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.078 -3.539 9.962 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.803 -0.512 11.330 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.177 -1.999 10.356 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.898 1.022 11.725 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.585 0.279 11.239 1.00 0.00 H new ATOM 56 N CYS A 5 7.341 -3.238 6.681 1.00 0.00 N ATOM 57 CA CYS A 5 6.397 -3.791 5.667 1.00 0.00 C ATOM 58 C CYS A 5 7.056 -3.788 4.281 1.00 0.00 C ATOM 59 O CYS A 5 8.200 -3.408 4.134 1.00 0.00 O ATOM 60 CB CYS A 5 5.172 -2.864 5.700 1.00 0.00 C ATOM 61 SG CYS A 5 5.683 -1.127 5.837 1.00 0.00 S ATOM 0 H CYS A 5 8.057 -2.614 6.309 1.00 0.00 H new ATOM 0 HA CYS A 5 6.117 -4.823 5.880 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.580 -3.004 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.533 -3.128 6.543 1.00 0.00 H new ATOM 66 N LYS A 6 6.349 -4.212 3.259 1.00 0.00 N ATOM 67 CA LYS A 6 6.954 -4.227 1.901 1.00 0.00 C ATOM 68 C LYS A 6 6.697 -2.900 1.191 1.00 0.00 C ATOM 69 O LYS A 6 5.944 -2.062 1.655 1.00 0.00 O ATOM 70 CB LYS A 6 6.273 -5.372 1.143 1.00 0.00 C ATOM 71 CG LYS A 6 7.165 -6.625 1.129 1.00 0.00 C ATOM 72 CD LYS A 6 8.637 -6.263 0.867 1.00 0.00 C ATOM 73 CE LYS A 6 9.482 -6.596 2.108 1.00 0.00 C ATOM 74 NZ LYS A 6 9.552 -8.090 2.154 1.00 0.00 N ATOM 0 H LYS A 6 5.386 -4.545 3.312 1.00 0.00 H new ATOM 0 HA LYS A 6 8.034 -4.367 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.317 -5.606 1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.059 -5.061 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.081 -7.144 2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.816 -7.314 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.009 -6.814 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.724 -5.203 0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.478 -6.158 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.025 -6.196 3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.424 -8.382 2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.728 -8.460 2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.553 -8.467 1.185 1.00 0.00 H new ATOM 88 N ALA A 7 7.319 -2.718 0.068 1.00 0.00 N ATOM 89 CA ALA A 7 7.145 -1.449 -0.701 1.00 0.00 C ATOM 90 C ALA A 7 5.901 -1.508 -1.598 1.00 0.00 C ATOM 91 O ALA A 7 5.044 -2.364 -1.446 1.00 0.00 O ATOM 92 CB ALA A 7 8.415 -1.315 -1.546 1.00 0.00 C ATOM 0 H ALA A 7 7.948 -3.397 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 7 7.001 -0.596 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.362 -0.403 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.285 -1.270 -0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.504 -2.176 -2.209 1.00 0.00 H new ATOM 98 N ASP A 8 5.800 -0.604 -2.533 1.00 0.00 N ATOM 99 CA ASP A 8 4.625 -0.589 -3.451 1.00 0.00 C ATOM 100 C ASP A 8 4.841 -1.575 -4.602 1.00 0.00 C ATOM 101 O ASP A 8 5.878 -2.208 -4.697 1.00 0.00 O ATOM 102 CB ASP A 8 4.521 0.856 -3.969 1.00 0.00 C ATOM 103 CG ASP A 8 5.731 1.188 -4.844 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.790 1.428 -4.292 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.575 1.204 -6.050 1.00 0.00 O ATOM 0 H ASP A 8 6.487 0.131 -2.702 1.00 0.00 H new ATOM 0 HA ASP A 8 3.707 -0.893 -2.947 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.602 0.980 -4.543 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.468 1.549 -3.129 1.00 0.00 H new ATOM 110 N GLU A 9 3.847 -1.736 -5.444 1.00 0.00 N ATOM 111 CA GLU A 9 3.922 -2.693 -6.590 1.00 0.00 C ATOM 112 C GLU A 9 3.885 -4.147 -6.094 1.00 0.00 C ATOM 113 O GLU A 9 3.221 -4.983 -6.664 1.00 0.00 O ATOM 114 CB GLU A 9 5.242 -2.389 -7.306 1.00 0.00 C ATOM 115 CG GLU A 9 5.207 -2.995 -8.709 1.00 0.00 C ATOM 116 CD GLU A 9 6.102 -4.230 -8.744 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.295 -4.076 -8.949 1.00 0.00 O ATOM 118 OE2 GLU A 9 5.595 -5.315 -8.534 1.00 0.00 O ATOM 0 H GLU A 9 2.964 -1.229 -5.381 1.00 0.00 H new ATOM 0 HA GLU A 9 3.072 -2.577 -7.262 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.396 -1.312 -7.366 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.079 -2.800 -6.741 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.185 -3.264 -8.977 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.547 -2.264 -9.443 1.00 0.00 H new ATOM 125 N LYS A 10 4.569 -4.441 -5.028 1.00 0.00 N ATOM 126 CA LYS A 10 4.581 -5.825 -4.475 1.00 0.00 C ATOM 127 C LYS A 10 3.150 -6.334 -4.277 1.00 0.00 C ATOM 128 O LYS A 10 2.460 -5.889 -3.388 1.00 0.00 O ATOM 129 CB LYS A 10 5.312 -5.703 -3.130 1.00 0.00 C ATOM 130 CG LYS A 10 6.735 -5.147 -3.336 1.00 0.00 C ATOM 131 CD LYS A 10 7.493 -5.966 -4.394 1.00 0.00 C ATOM 132 CE LYS A 10 8.159 -5.015 -5.406 1.00 0.00 C ATOM 133 NZ LYS A 10 7.799 -5.549 -6.754 1.00 0.00 N ATOM 0 H LYS A 10 5.132 -3.770 -4.505 1.00 0.00 H new ATOM 0 HA LYS A 10 5.071 -6.535 -5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.752 -5.047 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.363 -6.679 -2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.681 -4.104 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.280 -5.171 -2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.248 -6.589 -3.914 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.806 -6.638 -4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.799 -3.994 -5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.240 -4.991 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.979 -4.822 -7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.375 -6.390 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.792 -5.807 -6.767 1.00 0.00 H new ATOM 162 N CYS A 12 0.173 -8.681 -3.139 1.00 0.00 N ATOM 163 CA CYS A 12 -0.016 -9.563 -1.948 1.00 0.00 C ATOM 164 C CYS A 12 -1.505 -9.604 -1.555 1.00 0.00 C ATOM 165 O CYS A 12 -2.327 -8.965 -2.181 1.00 0.00 O ATOM 166 CB CYS A 12 0.862 -8.929 -0.865 1.00 0.00 C ATOM 167 SG CYS A 12 -0.121 -7.813 0.160 1.00 0.00 S ATOM 0 HA CYS A 12 0.267 -10.601 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.306 -9.708 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.684 -8.382 -1.327 1.00 0.00 H new ATOM 172 N GLU A 13 -1.854 -10.375 -0.554 1.00 0.00 N ATOM 173 CA GLU A 13 -3.292 -10.493 -0.152 1.00 0.00 C ATOM 174 C GLU A 13 -3.765 -9.294 0.689 1.00 0.00 C ATOM 175 O GLU A 13 -4.753 -8.658 0.361 1.00 0.00 O ATOM 176 CB GLU A 13 -3.370 -11.777 0.686 1.00 0.00 C ATOM 177 CG GLU A 13 -2.752 -12.950 -0.093 1.00 0.00 C ATOM 178 CD GLU A 13 -1.426 -13.341 0.551 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.440 -12.665 0.306 1.00 0.00 O ATOM 180 OE2 GLU A 13 -1.417 -14.308 1.285 1.00 0.00 O ATOM 0 H GLU A 13 -1.204 -10.929 0.004 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.935 -10.516 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.843 -11.638 1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.409 -11.999 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.434 -13.800 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.594 -12.667 -1.134 1.00 0.00 H new ATOM 187 N TYR A 14 -3.108 -8.998 1.787 1.00 0.00 N ATOM 188 CA TYR A 14 -3.575 -7.863 2.650 1.00 0.00 C ATOM 189 C TYR A 14 -2.564 -6.709 2.665 1.00 0.00 C ATOM 190 O TYR A 14 -1.421 -6.850 2.288 1.00 0.00 O ATOM 191 CB TYR A 14 -3.720 -8.468 4.052 1.00 0.00 C ATOM 192 CG TYR A 14 -4.868 -9.456 4.055 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.723 -10.691 3.414 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.067 -9.132 4.686 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.775 -11.601 3.398 1.00 0.00 C ATOM 196 CE2 TYR A 14 -7.129 -10.042 4.676 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.983 -11.279 4.029 1.00 0.00 C ATOM 198 OH TYR A 14 -8.037 -12.170 4.017 1.00 0.00 O ATOM 0 H TYR A 14 -2.277 -9.487 2.121 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.508 -7.438 2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.795 -8.967 4.343 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.901 -7.680 4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.790 -10.939 2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.176 -8.179 5.182 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.661 -12.553 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.059 -9.793 5.165 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.796 -11.785 4.503 1.00 0.00 H new ATOM 208 N HIS A 15 -2.979 -5.567 3.134 1.00 0.00 N ATOM 209 CA HIS A 15 -2.044 -4.395 3.203 1.00 0.00 C ATOM 210 C HIS A 15 -1.249 -4.457 4.509 1.00 0.00 C ATOM 211 O HIS A 15 -0.176 -3.904 4.606 1.00 0.00 O ATOM 212 CB HIS A 15 -2.872 -3.089 3.156 1.00 0.00 C ATOM 213 CG HIS A 15 -4.309 -3.354 2.795 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.229 -3.742 3.750 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.990 -3.332 1.601 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.397 -3.947 3.134 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.315 -3.708 1.818 1.00 0.00 N ATOM 0 H HIS A 15 -3.924 -5.388 3.474 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.352 -4.420 2.361 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.826 -2.594 4.126 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.434 -2.406 2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.565 -3.065 0.645 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.298 -4.267 3.636 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.060 -3.785 1.126 1.00 0.00 H new ATOM 225 N ALA A 16 -1.784 -5.119 5.512 1.00 0.00 N ATOM 226 CA ALA A 16 -1.079 -5.227 6.837 1.00 0.00 C ATOM 227 C ALA A 16 0.446 -5.389 6.687 1.00 0.00 C ATOM 228 O ALA A 16 1.206 -4.737 7.379 1.00 0.00 O ATOM 229 CB ALA A 16 -1.675 -6.473 7.493 1.00 0.00 C ATOM 0 H ALA A 16 -2.686 -5.593 5.470 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.220 -4.320 7.424 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.214 -6.626 8.469 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.750 -6.341 7.616 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.486 -7.342 6.862 1.00 0.00 H new ATOM 235 N ASP A 17 0.898 -6.253 5.801 1.00 0.00 N ATOM 236 CA ASP A 17 2.382 -6.458 5.624 1.00 0.00 C ATOM 237 C ASP A 17 2.952 -5.542 4.521 1.00 0.00 C ATOM 238 O ASP A 17 4.066 -5.727 4.061 1.00 0.00 O ATOM 239 CB ASP A 17 2.538 -7.931 5.218 1.00 0.00 C ATOM 240 CG ASP A 17 3.673 -8.573 6.013 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.442 -8.924 7.157 1.00 0.00 O ATOM 242 OD2 ASP A 17 4.754 -8.713 5.467 1.00 0.00 O ATOM 0 H ASP A 17 0.308 -6.823 5.195 1.00 0.00 H new ATOM 0 HA ASP A 17 2.925 -6.215 6.537 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.607 -8.468 5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.745 -8.003 4.150 1.00 0.00 H new ATOM 247 N CYS A 18 2.211 -4.559 4.088 1.00 0.00 N ATOM 248 CA CYS A 18 2.718 -3.646 3.020 1.00 0.00 C ATOM 249 C CYS A 18 2.810 -2.217 3.554 1.00 0.00 C ATOM 250 O CYS A 18 2.020 -1.806 4.376 1.00 0.00 O ATOM 251 CB CYS A 18 1.677 -3.732 1.905 1.00 0.00 C ATOM 252 SG CYS A 18 2.267 -2.837 0.446 1.00 0.00 S ATOM 0 H CYS A 18 1.273 -4.347 4.428 1.00 0.00 H new ATOM 0 HA CYS A 18 3.713 -3.923 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.488 -4.775 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.731 -3.310 2.244 1.00 0.00 H new ATOM 257 N CYS A 19 3.761 -1.453 3.087 1.00 0.00 N ATOM 258 CA CYS A 19 3.888 -0.042 3.571 1.00 0.00 C ATOM 259 C CYS A 19 2.854 0.864 2.880 1.00 0.00 C ATOM 260 O CYS A 19 2.854 2.062 3.066 1.00 0.00 O ATOM 261 CB CYS A 19 5.318 0.385 3.218 1.00 0.00 C ATOM 262 SG CYS A 19 6.516 -0.703 4.045 1.00 0.00 S ATOM 0 H CYS A 19 4.453 -1.740 2.395 1.00 0.00 H new ATOM 0 HA CYS A 19 3.700 0.038 4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.462 0.344 2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.483 1.419 3.522 1.00 0.00 H new ATOM 267 N ASN A 20 1.967 0.297 2.090 1.00 0.00 N ATOM 268 CA ASN A 20 0.928 1.116 1.392 1.00 0.00 C ATOM 269 C ASN A 20 -0.411 0.364 1.459 1.00 0.00 C ATOM 270 O ASN A 20 -0.970 0.188 2.521 1.00 0.00 O ATOM 271 CB ASN A 20 1.419 1.257 -0.059 1.00 0.00 C ATOM 272 CG ASN A 20 2.876 1.711 -0.083 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.158 2.873 -0.274 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.819 0.833 0.095 1.00 0.00 N ATOM 0 H ASN A 20 1.921 -0.704 1.900 1.00 0.00 H new ATOM 0 HA ASN A 20 0.780 2.098 1.842 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.319 0.304 -0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.798 1.977 -0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.797 1.123 0.074 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.581 -0.146 0.256 1.00 0.00 H new ATOM 281 N CYS A 21 -0.926 -0.102 0.349 1.00 0.00 N ATOM 282 CA CYS A 21 -2.209 -0.859 0.378 1.00 0.00 C ATOM 283 C CYS A 21 -2.185 -1.955 -0.697 1.00 0.00 C ATOM 284 O CYS A 21 -2.037 -1.680 -1.871 1.00 0.00 O ATOM 285 CB CYS A 21 -3.306 0.173 0.086 1.00 0.00 C ATOM 286 SG CYS A 21 -4.834 -0.324 0.925 1.00 0.00 S ATOM 0 H CYS A 21 -0.511 0.011 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.379 -1.351 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.994 1.160 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.475 0.247 -0.988 1.00 0.00 H new ATOM 291 N CYS A 22 -2.322 -3.197 -0.314 1.00 0.00 N ATOM 292 CA CYS A 22 -2.312 -4.287 -1.337 1.00 0.00 C ATOM 293 C CYS A 22 -3.681 -4.347 -2.000 1.00 0.00 C ATOM 294 O CYS A 22 -4.682 -4.561 -1.345 1.00 0.00 O ATOM 295 CB CYS A 22 -2.028 -5.585 -0.580 1.00 0.00 C ATOM 296 SG CYS A 22 -0.363 -6.166 -0.983 1.00 0.00 S ATOM 0 H CYS A 22 -2.439 -3.503 0.652 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.563 -4.121 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.117 -5.419 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.764 -6.343 -0.848 1.00 0.00 H new ATOM 301 N LEU A 23 -3.738 -4.140 -3.286 1.00 0.00 N ATOM 302 CA LEU A 23 -5.054 -4.172 -3.985 1.00 0.00 C ATOM 303 C LEU A 23 -5.086 -5.309 -5.003 1.00 0.00 C ATOM 304 O LEU A 23 -4.256 -6.197 -4.949 1.00 0.00 O ATOM 305 CB LEU A 23 -5.157 -2.805 -4.660 1.00 0.00 C ATOM 306 CG LEU A 23 -6.544 -2.208 -4.405 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.518 -1.414 -3.102 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.919 -1.272 -5.558 1.00 0.00 C ATOM 0 H LEU A 23 -2.933 -3.950 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.891 -4.352 -3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.386 -2.138 -4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.984 -2.904 -5.732 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.278 -3.011 -4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.504 -0.987 -2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.248 -2.075 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.784 -0.612 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.906 -0.848 -5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.186 -0.468 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.932 -1.833 -6.492 1.00 0.00 H new ATOM 320 N SER A 24 -6.043 -5.271 -5.915 1.00 0.00 N ATOM 321 CA SER A 24 -6.208 -6.332 -6.985 1.00 0.00 C ATOM 322 C SER A 24 -5.007 -7.276 -7.061 1.00 0.00 C ATOM 323 O SER A 24 -5.128 -8.466 -6.830 1.00 0.00 O ATOM 324 CB SER A 24 -6.357 -5.558 -8.301 1.00 0.00 C ATOM 325 OG SER A 24 -5.520 -4.401 -8.278 1.00 0.00 O ATOM 0 H SER A 24 -6.738 -4.526 -5.965 1.00 0.00 H new ATOM 0 HA SER A 24 -7.068 -6.966 -6.767 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.087 -6.197 -9.142 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.397 -5.264 -8.445 1.00 0.00 H new ATOM 0 HG SER A 24 -5.617 -3.910 -9.121 1.00 0.00 H new ATOM 331 N GLY A 25 -3.852 -6.758 -7.379 1.00 0.00 N ATOM 332 CA GLY A 25 -2.638 -7.622 -7.460 1.00 0.00 C ATOM 333 C GLY A 25 -1.384 -6.757 -7.400 1.00 0.00 C ATOM 334 O GLY A 25 -0.525 -6.870 -8.250 1.00 0.00 O ATOM 0 H GLY A 25 -3.696 -5.772 -7.587 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.636 -8.340 -6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.651 -8.197 -8.386 1.00 0.00 H new ATOM 338 N ILE A 26 -1.269 -5.888 -6.410 1.00 0.00 N ATOM 339 CA ILE A 26 -0.053 -5.008 -6.312 1.00 0.00 C ATOM 340 C ILE A 26 -0.134 -4.095 -5.075 1.00 0.00 C ATOM 341 O ILE A 26 -1.196 -3.639 -4.679 1.00 0.00 O ATOM 342 CB ILE A 26 -0.043 -4.186 -7.627 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.157 -4.600 -8.482 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.063 -2.683 -7.343 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.849 -4.351 -9.958 1.00 0.00 C ATOM 0 H ILE A 26 -1.961 -5.753 -5.673 1.00 0.00 H new ATOM 0 HA ILE A 26 0.864 -5.585 -6.194 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.978 -4.384 -8.151 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.040 -4.034 -8.185 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.384 -5.654 -8.321 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.068 -2.134 -8.285 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.789 -2.365 -6.742 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.986 -2.480 -6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.706 -4.647 -10.563 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.022 -4.936 -10.252 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.644 -3.292 -10.113 1.00 0.00 H new ATOM 357 N CYS A 27 0.989 -3.821 -4.469 1.00 0.00 N ATOM 358 CA CYS A 27 1.003 -2.931 -3.270 1.00 0.00 C ATOM 359 C CYS A 27 0.914 -1.467 -3.718 1.00 0.00 C ATOM 360 O CYS A 27 1.874 -0.904 -4.196 1.00 0.00 O ATOM 361 CB CYS A 27 2.340 -3.194 -2.564 1.00 0.00 C ATOM 362 SG CYS A 27 2.056 -4.164 -1.063 1.00 0.00 S ATOM 0 H CYS A 27 1.902 -4.176 -4.753 1.00 0.00 H new ATOM 0 HA CYS A 27 0.162 -3.127 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.016 -3.728 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.822 -2.249 -2.312 1.00 0.00 H new ATOM 367 N ALA A 28 -0.224 -0.846 -3.587 1.00 0.00 N ATOM 368 CA ALA A 28 -0.351 0.582 -4.030 1.00 0.00 C ATOM 369 C ALA A 28 -0.812 1.482 -2.880 1.00 0.00 C ATOM 370 O ALA A 28 -1.653 1.090 -2.092 1.00 0.00 O ATOM 371 CB ALA A 28 -1.415 0.557 -5.127 1.00 0.00 C ATOM 0 H ALA A 28 -1.071 -1.257 -3.195 1.00 0.00 H new ATOM 0 HA ALA A 28 0.604 0.980 -4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.569 1.567 -5.507 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.085 -0.090 -5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.351 0.176 -4.718 1.00 0.00 H new ATOM 392 N SER A 30 -2.909 4.255 -1.177 1.00 0.00 N ATOM 393 CA SER A 30 -4.245 4.862 -1.456 1.00 0.00 C ATOM 394 C SER A 30 -4.945 5.224 -0.142 1.00 0.00 C ATOM 395 O SER A 30 -5.209 4.372 0.678 1.00 0.00 O ATOM 396 CB SER A 30 -5.029 3.788 -2.213 1.00 0.00 C ATOM 397 OG SER A 30 -5.754 4.405 -3.271 1.00 0.00 O ATOM 0 HA SER A 30 -4.166 5.782 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.349 3.035 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.713 3.274 -1.537 1.00 0.00 H new ATOM 0 HG SER A 30 -5.143 4.942 -3.817 1.00 0.00 H new ATOM 403 N THR A 31 -5.243 6.479 0.061 1.00 0.00 N ATOM 404 CA THR A 31 -5.925 6.894 1.324 1.00 0.00 C ATOM 405 C THR A 31 -6.794 8.137 1.074 1.00 0.00 C ATOM 406 O THR A 31 -6.803 9.071 1.856 1.00 0.00 O ATOM 407 CB THR A 31 -4.782 7.188 2.316 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.310 7.731 3.521 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.794 8.184 1.701 1.00 0.00 C ATOM 0 H THR A 31 -5.044 7.236 -0.593 1.00 0.00 H new ATOM 0 HA THR A 31 -6.597 6.128 1.711 1.00 0.00 H new ATOM 0 HB THR A 31 -4.263 6.255 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.928 8.461 3.308 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.991 8.385 2.410 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.375 7.763 0.787 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.313 9.114 1.468 1.00 0.00 H new ATOM 417 N ASN A 32 -7.522 8.163 -0.015 1.00 0.00 N ATOM 418 CA ASN A 32 -8.381 9.355 -0.316 1.00 0.00 C ATOM 419 C ASN A 32 -9.607 8.970 -1.152 1.00 0.00 C ATOM 420 O ASN A 32 -10.195 9.813 -1.802 1.00 0.00 O ATOM 421 CB ASN A 32 -7.486 10.274 -1.143 1.00 0.00 C ATOM 422 CG ASN A 32 -7.839 11.734 -0.858 1.00 0.00 C ATOM 423 OD1 ASN A 32 -7.187 12.385 -0.069 1.00 0.00 O ATOM 424 ND2 ASN A 32 -8.854 12.282 -1.464 1.00 0.00 N ATOM 0 H ASN A 32 -7.560 7.415 -0.707 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.753 9.814 0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -6.439 10.090 -0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.612 10.060 -2.204 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -9.097 13.254 -1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.405 11.739 -2.128 1.00 0.00 H new ATOM 431 N TRP A 33 -9.987 7.716 -1.164 1.00 0.00 N ATOM 432 CA TRP A 33 -11.163 7.302 -1.993 1.00 0.00 C ATOM 433 C TRP A 33 -11.482 5.811 -1.773 1.00 0.00 C ATOM 434 O TRP A 33 -12.039 5.440 -0.757 1.00 0.00 O ATOM 435 CB TRP A 33 -10.759 7.585 -3.459 1.00 0.00 C ATOM 436 CG TRP A 33 -9.292 7.306 -3.692 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.572 6.308 -3.114 1.00 0.00 C ATOM 438 CD2 TRP A 33 -8.362 8.026 -4.555 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.276 6.366 -3.581 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.095 7.405 -4.469 1.00 0.00 C ATOM 441 CE3 TRP A 33 -8.500 9.139 -5.403 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.000 7.881 -5.191 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -7.402 9.620 -6.129 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.157 8.987 -6.030 1.00 0.00 C ATOM 0 H TRP A 33 -9.538 6.965 -0.640 1.00 0.00 H new ATOM 0 HA TRP A 33 -12.066 7.849 -1.723 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -11.359 6.968 -4.128 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -10.976 8.625 -3.703 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.953 5.588 -2.405 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -6.539 5.718 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -9.459 9.627 -5.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.038 7.398 -5.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.517 10.483 -6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.318 9.354 -6.602 1.00 0.00 H new ATOM 455 N ILE A 34 -11.134 4.954 -2.707 1.00 0.00 N ATOM 456 CA ILE A 34 -11.420 3.487 -2.549 1.00 0.00 C ATOM 457 C ILE A 34 -10.498 2.870 -1.490 1.00 0.00 C ATOM 458 O ILE A 34 -9.729 1.964 -1.763 1.00 0.00 O ATOM 459 CB ILE A 34 -11.126 2.869 -3.923 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.654 3.101 -4.295 1.00 0.00 C ATOM 461 CG2 ILE A 34 -12.025 3.497 -4.989 1.00 0.00 C ATOM 462 CD1 ILE A 34 -9.252 2.135 -5.408 1.00 0.00 C ATOM 0 H ILE A 34 -10.663 5.208 -3.575 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.446 3.308 -2.226 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.325 1.798 -3.874 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.508 4.130 -4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.019 2.951 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.806 3.050 -5.959 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.070 3.319 -4.735 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.840 4.570 -5.034 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.207 2.299 -5.673 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.382 1.109 -5.064 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.879 2.307 -6.283 1.00 0.00 H new ATOM 474 N LEU A 35 -10.551 3.351 -0.288 1.00 0.00 N ATOM 475 CA LEU A 35 -9.662 2.796 0.761 1.00 0.00 C ATOM 476 C LEU A 35 -10.361 1.658 1.520 1.00 0.00 C ATOM 477 O LEU A 35 -11.319 1.893 2.232 1.00 0.00 O ATOM 478 CB LEU A 35 -9.367 3.976 1.695 1.00 0.00 C ATOM 479 CG LEU A 35 -8.502 3.509 2.871 1.00 0.00 C ATOM 480 CD1 LEU A 35 -7.431 4.558 3.165 1.00 0.00 C ATOM 481 CD2 LEU A 35 -9.386 3.331 4.111 1.00 0.00 C ATOM 0 H LEU A 35 -11.170 4.103 0.015 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.750 2.370 0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.854 4.766 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.300 4.400 2.065 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.026 2.562 2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.816 4.226 4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.803 4.694 2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.909 5.504 3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.774 2.999 4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.858 4.281 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.155 2.586 3.906 1.00 0.00 H new ATOM 493 N PRO A 36 -9.850 0.462 1.347 1.00 0.00 N ATOM 494 CA PRO A 36 -10.423 -0.716 2.046 1.00 0.00 C ATOM 495 C PRO A 36 -10.065 -0.688 3.540 1.00 0.00 C ATOM 496 O PRO A 36 -10.781 -1.219 4.366 1.00 0.00 O ATOM 497 CB PRO A 36 -9.764 -1.906 1.349 1.00 0.00 C ATOM 498 CG PRO A 36 -8.481 -1.369 0.794 1.00 0.00 C ATOM 499 CD PRO A 36 -8.706 0.094 0.499 1.00 0.00 C ATOM 0 HA PRO A 36 -11.511 -0.750 1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.581 -2.721 2.049 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.401 -2.302 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.668 -1.498 1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.198 -1.906 -0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.825 0.689 0.739 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.923 0.259 -0.556 1.00 0.00 H new ATOM 507 N GLY A 37 -8.961 -0.071 3.888 1.00 0.00 N ATOM 508 CA GLY A 37 -8.553 -0.002 5.323 1.00 0.00 C ATOM 509 C GLY A 37 -7.029 0.094 5.421 1.00 0.00 C ATOM 510 O GLY A 37 -6.380 -0.797 5.933 1.00 0.00 O ATOM 0 H GLY A 37 -8.325 0.388 3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.013 0.863 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.906 -0.885 5.855 1.00 0.00 H new ATOM 514 N CYS A 38 -6.450 1.168 4.942 1.00 0.00 N ATOM 515 CA CYS A 38 -4.961 1.321 5.014 1.00 0.00 C ATOM 516 C CYS A 38 -4.571 2.805 4.944 1.00 0.00 C ATOM 517 O CYS A 38 -4.243 3.323 3.894 1.00 0.00 O ATOM 518 CB CYS A 38 -4.404 0.548 3.804 1.00 0.00 C ATOM 519 SG CYS A 38 -5.174 1.146 2.269 1.00 0.00 S ATOM 0 H CYS A 38 -6.943 1.946 4.504 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.558 0.935 5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.323 0.673 3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.596 -0.518 3.924 1.00 0.00 H new ATOM 524 N SER A 39 -4.598 3.496 6.055 1.00 0.00 N ATOM 525 CA SER A 39 -4.222 4.948 6.055 1.00 0.00 C ATOM 526 C SER A 39 -2.713 5.101 6.264 1.00 0.00 C ATOM 527 O SER A 39 -2.167 4.630 7.246 1.00 0.00 O ATOM 528 CB SER A 39 -4.981 5.576 7.231 1.00 0.00 C ATOM 529 OG SER A 39 -6.223 4.896 7.427 1.00 0.00 O ATOM 0 H SER A 39 -4.864 3.120 6.965 1.00 0.00 H new ATOM 0 HA SER A 39 -4.473 5.428 5.109 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.378 5.518 8.137 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.162 6.633 7.036 1.00 0.00 H new ATOM 0 HG SER A 39 -6.702 5.300 8.180 1.00 0.00 H new ATOM 535 N THR A 40 -2.030 5.749 5.352 1.00 0.00 N ATOM 536 CA THR A 40 -0.552 5.933 5.497 1.00 0.00 C ATOM 537 C THR A 40 -0.174 7.403 5.261 1.00 0.00 C ATOM 538 O THR A 40 -0.704 8.050 4.374 1.00 0.00 O ATOM 539 CB THR A 40 0.083 5.039 4.422 1.00 0.00 C ATOM 540 OG1 THR A 40 -0.882 4.687 3.437 1.00 0.00 O ATOM 541 CG2 THR A 40 0.623 3.767 5.070 1.00 0.00 C ATOM 0 H THR A 40 -2.434 6.160 4.510 1.00 0.00 H new ATOM 0 HA THR A 40 -0.207 5.668 6.496 1.00 0.00 H new ATOM 0 HB THR A 40 0.895 5.588 3.946 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.463 4.119 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.074 3.133 4.307 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.375 4.029 5.814 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.193 3.230 5.553 1.00 0.00 H new