USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.93! X(o=-2.9!,f=-2.9) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0443 K(o=-0.044,f=-1.3!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PRO A 5 8.418 2.733 -8.897 1.00 0.00 N ATOM 63 CA PRO A 5 9.511 1.874 -9.363 1.00 0.00 C ATOM 64 C PRO A 5 10.848 2.606 -9.401 1.00 0.00 C ATOM 65 O PRO A 5 10.916 3.830 -9.286 1.00 0.00 O ATOM 66 CB PRO A 5 9.075 1.482 -10.777 1.00 0.00 C ATOM 67 CG PRO A 5 8.173 2.584 -11.215 1.00 0.00 C ATOM 68 CD PRO A 5 7.470 3.061 -9.974 1.00 0.00 C ATOM 0 HA PRO A 5 9.672 1.024 -8.701 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.933 1.384 -11.443 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.558 0.522 -10.780 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.740 3.392 -11.677 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.458 2.231 -11.958 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.263 4.130 -10.015 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.514 2.557 -9.835 1.00 0.00 H new ATOM 76 N PRO A 6 11.937 1.842 -9.567 1.00 0.00 N ATOM 77 CA PRO A 6 13.293 2.397 -9.626 1.00 0.00 C ATOM 78 C PRO A 6 13.538 3.195 -10.902 1.00 0.00 C ATOM 79 O PRO A 6 12.680 3.253 -11.784 1.00 0.00 O ATOM 80 CB PRO A 6 14.187 1.155 -9.591 1.00 0.00 C ATOM 81 CG PRO A 6 13.337 0.061 -10.139 1.00 0.00 C ATOM 82 CD PRO A 6 11.930 0.376 -9.711 1.00 0.00 C ATOM 0 HA PRO A 6 13.482 3.098 -8.813 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.085 1.297 -10.192 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.514 0.931 -8.576 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.413 0.014 -11.225 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.654 -0.909 -9.755 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.202 0.049 -10.453 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.675 -0.119 -8.774 1.00 0.00 H new ATOM 90 N CYS A 7 14.713 3.808 -10.994 1.00 0.00 N ATOM 91 CA CYS A 7 15.071 4.603 -12.163 1.00 0.00 C ATOM 92 C CYS A 7 15.403 3.704 -13.351 1.00 0.00 C ATOM 93 O CYS A 7 15.349 2.478 -13.249 1.00 0.00 O ATOM 94 CB CYS A 7 16.264 5.507 -11.844 1.00 0.00 C ATOM 95 SG CYS A 7 15.803 7.138 -11.177 1.00 0.00 S ATOM 0 H CYS A 7 15.434 3.770 -10.273 1.00 0.00 H new ATOM 0 HA CYS A 7 14.214 5.223 -12.427 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.908 5.001 -11.125 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.851 5.650 -12.751 1.00 0.00 H new ATOM 100 N ARG A 8 15.747 4.323 -14.476 1.00 0.00 N ATOM 101 CA ARG A 8 16.087 3.580 -15.683 1.00 0.00 C ATOM 102 C ARG A 8 17.172 2.546 -15.398 1.00 0.00 C ATOM 103 O ARG A 8 17.722 2.495 -14.298 1.00 0.00 O ATOM 104 CB ARG A 8 16.555 4.536 -16.781 1.00 0.00 C ATOM 105 CG ARG A 8 15.416 5.168 -17.565 1.00 0.00 C ATOM 106 CD ARG A 8 15.901 6.336 -18.410 1.00 0.00 C ATOM 107 NE ARG A 8 15.084 6.523 -19.605 1.00 0.00 N ATOM 108 CZ ARG A 8 15.140 5.726 -20.666 1.00 0.00 C ATOM 109 NH1 ARG A 8 15.970 4.692 -20.679 1.00 0.00 N ATOM 110 NH2 ARG A 8 14.364 5.961 -21.717 1.00 0.00 N ATOM 0 H ARG A 8 15.797 5.337 -14.576 1.00 0.00 H new ATOM 0 HA ARG A 8 15.192 3.058 -16.022 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.157 5.325 -16.331 1.00 0.00 H new ATOM 0 HB3 ARG A 8 17.203 3.995 -17.470 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.956 4.418 -18.209 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.645 5.512 -16.875 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.883 7.248 -17.813 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.937 6.166 -18.702 1.00 0.00 H new ATOM 0 HE ARG A 8 14.434 7.309 -19.626 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.567 4.507 -19.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.011 4.081 -21.495 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.723 6.755 -21.711 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.408 5.348 -22.531 1.00 0.00 H new ATOM 124 N PHE A 9 17.475 1.723 -16.396 1.00 0.00 N ATOM 125 CA PHE A 9 18.493 0.689 -16.253 1.00 0.00 C ATOM 126 C PHE A 9 19.830 1.296 -15.837 1.00 0.00 C ATOM 127 O PHE A 9 20.432 2.071 -16.581 1.00 0.00 O ATOM 128 CB PHE A 9 18.656 -0.082 -17.565 1.00 0.00 C ATOM 129 CG PHE A 9 19.740 -1.120 -17.519 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.716 -2.125 -16.565 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.784 -1.092 -18.430 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.712 -3.082 -16.520 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.782 -2.047 -18.390 1.00 0.00 C ATOM 134 CZ PHE A 9 21.747 -3.043 -17.433 1.00 0.00 C ATOM 0 H PHE A 9 17.030 1.752 -17.313 1.00 0.00 H new ATOM 0 HA PHE A 9 18.168 0.000 -15.473 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.711 -0.566 -17.813 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.873 0.623 -18.367 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.909 -2.161 -15.848 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.818 -0.315 -19.180 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.681 -3.860 -15.771 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.589 -2.015 -19.107 1.00 0.00 H new ATOM 0 HZ PHE A 9 22.527 -3.789 -17.399 1.00 0.00 H new ATOM 144 N CYS A 10 20.289 0.939 -14.642 1.00 0.00 N ATOM 145 CA CYS A 10 21.553 1.448 -14.124 1.00 0.00 C ATOM 146 C CYS A 10 21.484 2.956 -13.907 1.00 0.00 C ATOM 147 O CYS A 10 22.490 3.657 -14.023 1.00 0.00 O ATOM 148 CB CYS A 10 22.694 1.111 -15.086 1.00 0.00 C ATOM 149 SG CYS A 10 23.446 -0.524 -14.805 1.00 0.00 S ATOM 0 H CYS A 10 19.804 0.298 -14.014 1.00 0.00 H new ATOM 0 HA CYS A 10 21.743 0.969 -13.163 1.00 0.00 H new ATOM 0 HB2 CYS A 10 22.318 1.155 -16.108 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.467 1.874 -14.997 1.00 0.00 H new ATOM 154 N TYR A 11 20.291 3.449 -13.593 1.00 0.00 N ATOM 155 CA TYR A 11 20.090 4.875 -13.362 1.00 0.00 C ATOM 156 C TYR A 11 19.658 5.138 -11.922 1.00 0.00 C ATOM 157 O TYR A 11 19.386 4.207 -11.164 1.00 0.00 O ATOM 158 CB TYR A 11 19.042 5.427 -14.329 1.00 0.00 C ATOM 159 CG TYR A 11 19.616 5.873 -15.655 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.529 5.082 -16.341 1.00 0.00 C ATOM 161 CD2 TYR A 11 19.246 7.087 -16.221 1.00 0.00 C ATOM 162 CE1 TYR A 11 21.057 5.487 -17.552 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.768 7.499 -17.431 1.00 0.00 C ATOM 164 CZ TYR A 11 20.673 6.696 -18.093 1.00 0.00 C ATOM 165 OH TYR A 11 21.196 7.102 -19.299 1.00 0.00 O ATOM 0 H TYR A 11 19.449 2.883 -13.493 1.00 0.00 H new ATOM 0 HA TYR A 11 21.039 5.383 -13.536 1.00 0.00 H new ATOM 0 HB2 TYR A 11 18.287 4.662 -14.509 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.536 6.271 -13.860 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.831 4.134 -15.921 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.538 7.719 -15.706 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.766 4.860 -18.072 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.469 8.445 -17.857 1.00 0.00 H new ATOM 0 HH TYR A 11 20.822 7.975 -19.540 1.00 0.00 H new ATOM 175 N HIS A 12 19.598 6.413 -11.553 1.00 0.00 N ATOM 176 CA HIS A 12 19.199 6.801 -10.205 1.00 0.00 C ATOM 177 C HIS A 12 18.868 8.289 -10.143 1.00 0.00 C ATOM 178 O HIS A 12 19.401 9.086 -10.916 1.00 0.00 O ATOM 179 CB HIS A 12 20.308 6.471 -9.207 1.00 0.00 C ATOM 180 CG HIS A 12 21.537 7.310 -9.378 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.776 6.780 -9.668 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.712 8.650 -9.299 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.661 7.757 -9.759 1.00 0.00 C ATOM 184 NE2 HIS A 12 23.040 8.902 -9.540 1.00 0.00 N ATOM 0 H HIS A 12 19.821 7.195 -12.168 1.00 0.00 H new ATOM 0 HA HIS A 12 18.304 6.237 -9.941 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.926 6.603 -8.195 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.578 5.420 -9.311 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.949 9.384 -9.086 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.713 7.639 -9.975 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.476 9.824 -9.549 1.00 0.00 H new ATOM 192 N ARG A 13 17.986 8.657 -9.219 1.00 0.00 N ATOM 193 CA ARG A 13 17.584 10.049 -9.058 1.00 0.00 C ATOM 194 C ARG A 13 18.716 10.876 -8.455 1.00 0.00 C ATOM 195 O ARG A 13 19.198 10.582 -7.361 1.00 0.00 O ATOM 196 CB ARG A 13 16.341 10.143 -8.172 1.00 0.00 C ATOM 197 CG ARG A 13 15.035 10.108 -8.948 1.00 0.00 C ATOM 198 CD ARG A 13 13.837 10.300 -8.032 1.00 0.00 C ATOM 199 NE ARG A 13 12.593 9.856 -8.656 1.00 0.00 N ATOM 200 CZ ARG A 13 11.390 10.078 -8.139 1.00 0.00 C ATOM 201 NH1 ARG A 13 11.269 10.736 -6.994 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.306 9.642 -8.766 1.00 0.00 N ATOM 0 H ARG A 13 17.536 8.010 -8.571 1.00 0.00 H new ATOM 0 HA ARG A 13 17.350 10.450 -10.044 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.351 9.320 -7.458 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.386 11.066 -7.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.042 10.889 -9.709 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.946 9.155 -9.470 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.996 9.746 -7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.752 11.353 -7.763 1.00 0.00 H new ATOM 0 HE ARG A 13 12.652 9.347 -9.538 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.101 11.073 -6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.344 10.906 -6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.395 9.135 -9.647 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.383 9.813 -8.368 1.00 0.00 H new ATOM 216 N ASP A 14 19.136 11.909 -9.177 1.00 0.00 N ATOM 217 CA ASP A 14 20.210 12.779 -8.713 1.00 0.00 C ATOM 218 C ASP A 14 19.668 13.872 -7.797 1.00 0.00 C ATOM 219 O ASP A 14 18.472 13.922 -7.515 1.00 0.00 O ATOM 220 CB ASP A 14 20.936 13.408 -9.904 1.00 0.00 C ATOM 221 CG ASP A 14 20.084 14.434 -10.625 1.00 0.00 C ATOM 222 OD1 ASP A 14 19.042 14.045 -11.194 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.458 15.625 -10.621 1.00 0.00 O ATOM 0 H ASP A 14 18.749 12.164 -10.086 1.00 0.00 H new ATOM 0 HA ASP A 14 20.916 12.172 -8.146 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.854 13.882 -9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.226 12.624 -10.604 1.00 0.00 H new ATOM 228 N GLY A 15 20.558 14.744 -7.334 1.00 0.00 N ATOM 229 CA GLY A 15 20.150 15.823 -6.454 1.00 0.00 C ATOM 230 C GLY A 15 19.079 16.701 -7.070 1.00 0.00 C ATOM 231 O GLY A 15 18.354 17.398 -6.360 1.00 0.00 O ATOM 0 H GLY A 15 21.554 14.722 -7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.778 15.404 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.018 16.434 -6.207 1.00 0.00 H new ATOM 235 N SER A 16 18.978 16.668 -8.395 1.00 0.00 N ATOM 236 CA SER A 16 17.991 17.470 -9.107 1.00 0.00 C ATOM 237 C SER A 16 16.648 16.749 -9.169 1.00 0.00 C ATOM 238 O SER A 16 15.597 17.379 -9.283 1.00 0.00 O ATOM 239 CB SER A 16 18.481 17.783 -10.522 1.00 0.00 C ATOM 240 OG SER A 16 17.789 18.892 -11.068 1.00 0.00 O ATOM 0 H SER A 16 19.568 16.094 -8.997 1.00 0.00 H new ATOM 0 HA SER A 16 17.857 18.405 -8.562 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.551 17.992 -10.502 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.339 16.911 -11.161 1.00 0.00 H new ATOM 0 HG SER A 16 18.122 19.072 -11.972 1.00 0.00 H new ATOM 246 N GLY A 17 16.691 15.423 -9.094 1.00 0.00 N ATOM 247 CA GLY A 17 15.472 14.636 -9.144 1.00 0.00 C ATOM 248 C GLY A 17 15.244 14.006 -10.503 1.00 0.00 C ATOM 249 O GLY A 17 14.107 13.887 -10.956 1.00 0.00 O ATOM 0 H GLY A 17 17.548 14.879 -8.999 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.517 13.853 -8.387 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.622 15.272 -8.894 1.00 0.00 H new ATOM 253 N ASN A 18 16.329 13.602 -11.156 1.00 0.00 N ATOM 254 CA ASN A 18 16.242 12.983 -12.473 1.00 0.00 C ATOM 255 C ASN A 18 17.118 11.735 -12.547 1.00 0.00 C ATOM 256 O ASN A 18 18.259 11.736 -12.085 1.00 0.00 O ATOM 257 CB ASN A 18 16.661 13.978 -13.557 1.00 0.00 C ATOM 258 CG ASN A 18 15.556 14.957 -13.901 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.373 14.621 -13.845 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.937 16.178 -14.261 1.00 0.00 N ATOM 0 H ASN A 18 17.278 13.692 -10.794 1.00 0.00 H new ATOM 0 HA ASN A 18 15.206 12.689 -12.640 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.539 14.529 -13.221 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.952 13.432 -14.455 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.238 16.879 -14.504 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.929 16.414 -14.294 1.00 0.00 H new ATOM 267 N CYS A 19 16.576 10.672 -13.131 1.00 0.00 N ATOM 268 CA CYS A 19 17.306 9.418 -13.266 1.00 0.00 C ATOM 269 C CYS A 19 18.529 9.594 -14.162 1.00 0.00 C ATOM 270 O CYS A 19 18.418 10.047 -15.301 1.00 0.00 O ATOM 271 CB CYS A 19 16.393 8.331 -13.838 1.00 0.00 C ATOM 272 SG CYS A 19 14.875 8.050 -12.872 1.00 0.00 S ATOM 0 H CYS A 19 15.633 10.654 -13.519 1.00 0.00 H new ATOM 0 HA CYS A 19 17.644 9.115 -12.275 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.117 8.602 -14.857 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.951 7.397 -13.897 1.00 0.00 H new ATOM 277 N VAL A 20 19.696 9.232 -13.638 1.00 0.00 N ATOM 278 CA VAL A 20 20.940 9.348 -14.390 1.00 0.00 C ATOM 279 C VAL A 20 21.803 8.102 -14.220 1.00 0.00 C ATOM 280 O VAL A 20 21.830 7.494 -13.150 1.00 0.00 O ATOM 281 CB VAL A 20 21.749 10.583 -13.949 1.00 0.00 C ATOM 282 CG1 VAL A 20 21.016 11.862 -14.322 1.00 0.00 C ATOM 283 CG2 VAL A 20 22.024 10.533 -12.454 1.00 0.00 C ATOM 0 H VAL A 20 19.806 8.856 -12.696 1.00 0.00 H new ATOM 0 HA VAL A 20 20.667 9.457 -15.440 1.00 0.00 H new ATOM 0 HB VAL A 20 22.706 10.575 -14.472 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.602 12.724 -14.003 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.875 11.899 -15.402 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.044 11.881 -13.829 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.596 11.413 -12.160 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.079 10.516 -11.911 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.594 9.634 -12.219 1.00 0.00 H new ATOM 293 N TYR A 21 22.506 7.728 -15.283 1.00 0.00 N ATOM 294 CA TYR A 21 23.369 6.553 -15.254 1.00 0.00 C ATOM 295 C TYR A 21 24.336 6.617 -14.075 1.00 0.00 C ATOM 296 O TYR A 21 25.111 7.564 -13.944 1.00 0.00 O ATOM 297 CB TYR A 21 24.151 6.436 -16.563 1.00 0.00 C ATOM 298 CG TYR A 21 25.165 5.314 -16.564 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.761 3.986 -16.633 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.527 5.581 -16.496 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.683 2.958 -16.634 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.456 4.560 -16.497 1.00 0.00 C ATOM 303 CZ TYR A 21 27.030 3.250 -16.566 1.00 0.00 C ATOM 304 OH TYR A 21 27.952 2.229 -16.567 1.00 0.00 O ATOM 0 H TYR A 21 22.495 8.221 -16.176 1.00 0.00 H new ATOM 0 HA TYR A 21 22.737 5.672 -15.136 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.450 6.281 -17.383 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.664 7.378 -16.756 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.708 3.754 -16.687 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.865 6.605 -16.441 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.352 1.931 -16.688 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.511 4.786 -16.444 1.00 0.00 H new ATOM 0 HH TYR A 21 28.856 2.604 -16.515 1.00 0.00 H new ATOM 314 N ASP A 22 24.283 5.601 -13.220 1.00 0.00 N ATOM 315 CA ASP A 22 25.154 5.539 -12.052 1.00 0.00 C ATOM 316 C ASP A 22 26.609 5.343 -12.469 1.00 0.00 C ATOM 317 O ASP A 22 27.101 4.217 -12.527 1.00 0.00 O ATOM 318 CB ASP A 22 24.719 4.403 -11.125 1.00 0.00 C ATOM 319 CG ASP A 22 25.094 4.661 -9.679 1.00 0.00 C ATOM 320 OD1 ASP A 22 26.204 5.180 -9.436 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.277 4.344 -8.789 1.00 0.00 O ATOM 0 H ASP A 22 23.646 4.810 -13.314 1.00 0.00 H new ATOM 0 HA ASP A 22 25.072 6.485 -11.517 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.640 4.270 -11.199 1.00 0.00 H new ATOM 0 HB3 ASP A 22 25.178 3.472 -11.456 1.00 0.00 H new ATOM 326 N ALA A 23 27.289 6.447 -12.759 1.00 0.00 N ATOM 327 CA ALA A 23 28.687 6.396 -13.170 1.00 0.00 C ATOM 328 C ALA A 23 29.581 5.944 -12.020 1.00 0.00 C ATOM 329 O ALA A 23 30.726 5.545 -12.231 1.00 0.00 O ATOM 330 CB ALA A 23 29.135 7.756 -13.686 1.00 0.00 C ATOM 0 H ALA A 23 26.895 7.387 -12.717 1.00 0.00 H new ATOM 0 HA ALA A 23 28.777 5.666 -13.975 1.00 0.00 H new ATOM 0 HB1 ALA A 23 30.181 7.704 -13.989 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.523 8.040 -14.542 1.00 0.00 H new ATOM 0 HB3 ALA A 23 29.023 8.499 -12.897 1.00 0.00 H new ATOM 336 N TYR A 24 29.051 6.011 -10.804 1.00 0.00 N ATOM 337 CA TYR A 24 29.803 5.611 -9.620 1.00 0.00 C ATOM 338 C TYR A 24 29.668 4.113 -9.369 1.00 0.00 C ATOM 339 O TYR A 24 30.195 3.585 -8.390 1.00 0.00 O ATOM 340 CB TYR A 24 29.319 6.391 -8.396 1.00 0.00 C ATOM 341 CG TYR A 24 30.070 7.682 -8.164 1.00 0.00 C ATOM 342 CD1 TYR A 24 30.113 8.669 -9.142 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.738 7.916 -6.969 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.798 9.850 -8.936 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.424 9.096 -6.753 1.00 0.00 C ATOM 346 CZ TYR A 24 31.452 10.059 -7.739 1.00 0.00 C ATOM 347 OH TYR A 24 32.136 11.234 -7.529 1.00 0.00 O ATOM 0 H TYR A 24 28.104 6.338 -10.612 1.00 0.00 H new ATOM 0 HA TYR A 24 30.855 5.838 -9.795 1.00 0.00 H new ATOM 0 HB2 TYR A 24 28.259 6.614 -8.514 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.416 5.760 -7.512 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.601 8.509 -10.080 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.721 7.163 -6.195 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.822 10.606 -9.707 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.936 9.263 -5.817 1.00 0.00 H new ATOM 0 HH TYR A 24 32.539 11.223 -6.636 1.00 0.00 H new ATOM 357 N GLY A 25 28.956 3.431 -10.262 1.00 0.00 N ATOM 358 CA GLY A 25 28.764 2.000 -10.121 1.00 0.00 C ATOM 359 C GLY A 25 27.299 1.616 -10.049 1.00 0.00 C ATOM 360 O GLY A 25 26.674 1.719 -8.993 1.00 0.00 O ATOM 0 H GLY A 25 28.509 3.845 -11.080 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.229 1.489 -10.964 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.272 1.655 -9.220 1.00 0.00 H new ATOM 364 N CYS A 26 26.749 1.174 -11.174 1.00 0.00 N ATOM 365 CA CYS A 26 25.348 0.776 -11.236 1.00 0.00 C ATOM 366 C CYS A 26 25.195 -0.719 -10.967 1.00 0.00 C ATOM 367 O CYS A 26 24.226 -1.342 -11.399 1.00 0.00 O ATOM 368 CB CYS A 26 24.757 1.122 -12.604 1.00 0.00 C ATOM 369 SG CYS A 26 25.295 0.016 -13.948 1.00 0.00 S ATOM 0 H CYS A 26 27.253 1.082 -12.056 1.00 0.00 H new ATOM 0 HA CYS A 26 24.806 1.324 -10.465 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.670 1.092 -12.536 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.032 2.146 -12.858 1.00 0.00 H new