USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 3 -5.562 -2.325 0.712 1.00 0.00 N ATOM 21 CA GLU A 3 -5.251 -1.774 -0.610 1.00 0.00 C ATOM 22 C GLU A 3 -5.109 -0.255 -0.546 1.00 0.00 C ATOM 23 O GLU A 3 -5.749 0.401 0.280 1.00 0.00 O ATOM 24 CB GLU A 3 -6.339 -2.153 -1.622 1.00 0.00 C ATOM 25 CG GLU A 3 -6.313 -3.617 -2.034 1.00 0.00 C ATOM 26 CD GLU A 3 -7.410 -3.963 -3.023 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.520 -4.320 -2.577 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.158 -3.876 -4.244 1.00 0.00 O ATOM 0 HA GLU A 3 -4.302 -2.200 -0.935 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.315 -1.923 -1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.226 -1.533 -2.511 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.344 -3.849 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.417 -4.242 -1.147 1.00 0.00 H new ATOM 35 N CYS A 4 -4.266 0.290 -1.431 1.00 0.00 N ATOM 36 CA CYS A 4 -4.023 1.733 -1.495 1.00 0.00 C ATOM 37 C CYS A 4 -4.918 2.397 -2.539 1.00 0.00 C ATOM 38 O CYS A 4 -5.098 1.867 -3.639 1.00 0.00 O ATOM 39 CB CYS A 4 -2.555 2.009 -1.825 1.00 0.00 C ATOM 40 SG CYS A 4 -1.378 1.377 -0.587 1.00 0.00 S ATOM 0 H CYS A 4 -3.739 -0.252 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.260 2.155 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.322 1.563 -2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.414 3.085 -1.928 1.00 0.00 H new ATOM 46 N VAL A 5 -5.471 3.559 -2.179 1.00 0.00 N ATOM 47 CA VAL A 5 -6.349 4.316 -3.071 1.00 0.00 C ATOM 48 C VAL A 5 -5.616 5.547 -3.643 1.00 0.00 C ATOM 49 O VAL A 5 -5.316 6.503 -2.921 1.00 0.00 O ATOM 50 CB VAL A 5 -7.695 4.700 -2.353 1.00 0.00 C ATOM 51 CG1 VAL A 5 -7.492 5.630 -1.153 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.704 5.296 -3.334 1.00 0.00 C ATOM 0 H VAL A 5 -5.324 3.997 -1.270 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.616 3.680 -3.915 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.101 3.767 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.458 5.857 -0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.854 5.141 -0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.020 6.555 -1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.622 5.549 -2.803 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.285 6.196 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.926 4.568 -4.115 1.00 0.00 H new ATOM 62 N ARG A 6 -5.318 5.493 -4.959 1.00 0.00 N ATOM 63 CA ARG A 6 -4.615 6.577 -5.698 1.00 0.00 C ATOM 64 C ARG A 6 -3.262 6.957 -5.056 1.00 0.00 C ATOM 65 O ARG A 6 -2.769 8.081 -5.225 1.00 0.00 O ATOM 66 CB ARG A 6 -5.516 7.821 -5.845 1.00 0.00 C ATOM 67 CG ARG A 6 -6.668 7.634 -6.826 1.00 0.00 C ATOM 68 CD ARG A 6 -7.472 8.915 -7.006 1.00 0.00 C ATOM 69 NE ARG A 6 -6.759 9.910 -7.820 1.00 0.00 N ATOM 70 CZ ARG A 6 -7.284 11.069 -8.243 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.537 11.408 -7.942 1.00 0.00 N ATOM 72 NH2 ARG A 6 -6.547 11.894 -8.973 1.00 0.00 N ATOM 0 H ARG A 6 -5.557 4.694 -5.546 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.396 6.183 -6.691 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.922 8.081 -4.868 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.906 8.663 -6.172 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.275 7.313 -7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.324 6.840 -6.469 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.426 8.679 -7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.696 9.341 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.795 9.704 -8.082 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.114 10.782 -7.381 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.919 12.294 -8.273 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.586 11.646 -9.210 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.940 12.777 -9.298 1.00 0.00 H new ATOM 86 N GLY A 7 -2.663 5.995 -4.343 1.00 0.00 N ATOM 87 CA GLY A 7 -1.381 6.215 -3.681 1.00 0.00 C ATOM 88 C GLY A 7 -1.517 6.750 -2.261 1.00 0.00 C ATOM 89 O GLY A 7 -0.611 7.428 -1.766 1.00 0.00 O ATOM 0 H GLY A 7 -3.049 5.060 -4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.828 5.276 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.792 6.917 -4.271 1.00 0.00 H new ATOM 93 N ARG A 8 -2.649 6.446 -1.611 1.00 0.00 N ATOM 94 CA ARG A 8 -2.910 6.893 -0.239 1.00 0.00 C ATOM 95 C ARG A 8 -3.469 5.750 0.605 1.00 0.00 C ATOM 96 O ARG A 8 -4.547 5.219 0.313 1.00 0.00 O ATOM 97 CB ARG A 8 -3.882 8.082 -0.229 1.00 0.00 C ATOM 98 CG ARG A 8 -3.267 9.387 -0.719 1.00 0.00 C ATOM 99 CD ARG A 8 -4.272 10.532 -0.691 1.00 0.00 C ATOM 100 NE ARG A 8 -5.270 10.423 -1.763 1.00 0.00 N ATOM 101 CZ ARG A 8 -6.290 11.275 -1.946 1.00 0.00 C ATOM 102 NH1 ARG A 8 -6.473 12.316 -1.136 1.00 0.00 N ATOM 103 NH2 ARG A 8 -7.133 11.078 -2.951 1.00 0.00 N ATOM 0 H ARG A 8 -3.401 5.889 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.963 7.215 0.195 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.742 7.840 -0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.254 8.226 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.409 9.641 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.895 9.255 -1.735 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.778 10.545 0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.742 11.480 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.181 9.644 -2.415 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.831 12.477 -0.360 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.255 12.952 -1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.003 10.284 -3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.911 11.721 -3.097 1.00 0.00 H new ATOM 117 N CYS A 9 -2.719 5.370 1.647 1.00 0.00 N ATOM 118 CA CYS A 9 -3.120 4.287 2.549 1.00 0.00 C ATOM 119 C CYS A 9 -2.775 4.632 4.011 1.00 0.00 C ATOM 120 O CYS A 9 -1.592 4.685 4.368 1.00 0.00 O ATOM 121 CB CYS A 9 -2.440 2.972 2.139 1.00 0.00 C ATOM 122 SG CYS A 9 -2.938 1.527 3.132 1.00 0.00 S ATOM 0 H CYS A 9 -1.826 5.801 1.886 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.200 4.164 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.664 2.772 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.360 3.096 2.216 1.00 0.00 H new ATOM 128 N PRO A 10 -3.800 4.891 4.882 1.00 0.00 N ATOM 129 CA PRO A 10 -3.567 5.217 6.300 1.00 0.00 C ATOM 130 C PRO A 10 -3.369 3.961 7.176 1.00 0.00 C ATOM 131 O PRO A 10 -3.074 2.881 6.655 1.00 0.00 O ATOM 132 CB PRO A 10 -4.847 5.980 6.675 1.00 0.00 C ATOM 133 CG PRO A 10 -5.918 5.374 5.835 1.00 0.00 C ATOM 134 CD PRO A 10 -5.255 4.919 4.554 1.00 0.00 C ATOM 0 HA PRO A 10 -2.652 5.788 6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.072 5.876 7.736 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.744 7.046 6.474 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.385 4.534 6.349 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.705 6.099 5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.613 3.936 4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.465 5.604 3.733 1.00 0.00 H new ATOM 142 N GLY A 11 -3.535 4.122 8.496 1.00 0.00 N ATOM 143 CA GLY A 11 -3.376 3.010 9.427 1.00 0.00 C ATOM 144 C GLY A 11 -1.991 2.950 10.049 1.00 0.00 C ATOM 145 O GLY A 11 -1.842 2.518 11.197 1.00 0.00 O ATOM 0 H GLY A 11 -3.778 5.009 8.936 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.120 3.097 10.219 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.574 2.074 8.904 1.00 0.00 H new ATOM 149 N GLY A 12 -0.981 3.384 9.286 1.00 0.00 N ATOM 150 CA GLY A 12 0.396 3.373 9.763 1.00 0.00 C ATOM 151 C GLY A 12 1.173 2.157 9.289 1.00 0.00 C ATOM 152 O GLY A 12 1.891 1.532 10.077 1.00 0.00 O ATOM 0 H GLY A 12 -1.097 3.745 8.339 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.901 4.277 9.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.399 3.398 10.853 1.00 0.00 H new ATOM 156 N LEU A 13 1.028 1.827 8.001 1.00 0.00 N ATOM 157 CA LEU A 13 1.714 0.681 7.398 1.00 0.00 C ATOM 158 C LEU A 13 2.385 1.082 6.071 1.00 0.00 C ATOM 159 O LEU A 13 2.433 2.271 5.735 1.00 0.00 O ATOM 160 CB LEU A 13 0.741 -0.517 7.221 1.00 0.00 C ATOM 161 CG LEU A 13 -0.600 -0.237 6.516 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.121 -1.507 5.863 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.634 0.301 7.499 1.00 0.00 C ATOM 0 H LEU A 13 0.435 2.344 7.351 1.00 0.00 H new ATOM 0 HA LEU A 13 2.504 0.356 8.075 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.261 -1.295 6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.525 -0.925 8.208 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.429 0.519 5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.069 -1.299 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.398 -1.862 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.270 -2.273 6.624 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.571 0.490 6.975 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.801 -0.432 8.288 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.270 1.230 7.938 1.00 0.00 H new ATOM 175 N CYS A 14 2.900 0.092 5.323 1.00 0.00 N ATOM 176 CA CYS A 14 3.589 0.349 4.055 1.00 0.00 C ATOM 177 C CYS A 14 2.655 0.175 2.860 1.00 0.00 C ATOM 178 O CYS A 14 1.666 -0.559 2.934 1.00 0.00 O ATOM 179 CB CYS A 14 4.797 -0.579 3.916 1.00 0.00 C ATOM 180 SG CYS A 14 6.103 -0.288 5.154 1.00 0.00 S ATOM 0 H CYS A 14 2.850 -0.894 5.578 1.00 0.00 H new ATOM 0 HA CYS A 14 3.927 1.385 4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.459 -1.612 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.222 -0.458 2.920 1.00 0.00 H new ATOM 186 N CYS A 15 2.986 0.866 1.762 1.00 0.00 N ATOM 187 CA CYS A 15 2.197 0.809 0.532 1.00 0.00 C ATOM 188 C CYS A 15 3.088 0.541 -0.678 1.00 0.00 C ATOM 189 O CYS A 15 4.067 1.259 -0.908 1.00 0.00 O ATOM 190 CB CYS A 15 1.421 2.119 0.340 1.00 0.00 C ATOM 191 SG CYS A 15 0.396 2.174 -1.168 1.00 0.00 S ATOM 0 H CYS A 15 3.802 1.475 1.704 1.00 0.00 H new ATOM 0 HA CYS A 15 1.488 -0.014 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.779 2.277 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.130 2.946 0.313 1.00 0.00 H new ATOM 197 N SER A 16 2.738 -0.501 -1.441 1.00 0.00 N ATOM 198 CA SER A 16 3.480 -0.877 -2.646 1.00 0.00 C ATOM 199 C SER A 16 2.908 -0.165 -3.869 1.00 0.00 C ATOM 200 O SER A 16 1.685 0.014 -3.976 1.00 0.00 O ATOM 201 CB SER A 16 3.437 -2.394 -2.849 1.00 0.00 C ATOM 202 OG SER A 16 4.323 -2.803 -3.878 1.00 0.00 O ATOM 0 H SER A 16 1.938 -1.102 -1.241 1.00 0.00 H new ATOM 0 HA SER A 16 4.519 -0.572 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.702 -2.895 -1.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.421 -2.701 -3.098 1.00 0.00 H new ATOM 0 HG SER A 16 4.275 -3.776 -3.983 1.00 0.00 H new ATOM 208 N LYS A 17 3.807 0.210 -4.798 1.00 0.00 N ATOM 209 CA LYS A 17 3.454 0.934 -6.040 1.00 0.00 C ATOM 210 C LYS A 17 2.398 0.213 -6.892 1.00 0.00 C ATOM 211 O LYS A 17 1.747 0.842 -7.733 1.00 0.00 O ATOM 212 CB LYS A 17 4.710 1.172 -6.886 1.00 0.00 C ATOM 213 CG LYS A 17 5.634 2.247 -6.329 1.00 0.00 C ATOM 214 CD LYS A 17 6.850 2.447 -7.219 1.00 0.00 C ATOM 215 CE LYS A 17 7.768 3.530 -6.673 1.00 0.00 C ATOM 216 NZ LYS A 17 8.957 3.740 -7.542 1.00 0.00 N ATOM 0 H LYS A 17 4.805 0.019 -4.710 1.00 0.00 H new ATOM 0 HA LYS A 17 3.017 1.881 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.264 0.237 -6.967 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.409 1.453 -7.895 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.089 3.187 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.957 1.968 -5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.400 1.510 -7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.526 2.716 -8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.214 4.464 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.095 3.257 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.557 4.486 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.500 2.855 -7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.646 4.026 -8.492 1.00 0.00 H new ATOM 230 N PHE A 18 2.236 -1.100 -6.672 1.00 0.00 N ATOM 231 CA PHE A 18 1.250 -1.906 -7.407 1.00 0.00 C ATOM 232 C PHE A 18 -0.176 -1.670 -6.881 1.00 0.00 C ATOM 233 O PHE A 18 -1.150 -2.170 -7.454 1.00 0.00 O ATOM 234 CB PHE A 18 1.607 -3.394 -7.312 1.00 0.00 C ATOM 235 CG PHE A 18 2.822 -3.778 -8.110 1.00 0.00 C ATOM 236 CD1 PHE A 18 4.087 -3.715 -7.547 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.698 -4.202 -9.424 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.205 -4.068 -8.279 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.812 -4.556 -10.161 1.00 0.00 C ATOM 240 CZ PHE A 18 5.067 -4.488 -9.587 1.00 0.00 C ATOM 0 H PHE A 18 2.778 -1.628 -5.988 1.00 0.00 H new ATOM 0 HA PHE A 18 1.277 -1.595 -8.451 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.774 -3.652 -6.266 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.757 -3.985 -7.654 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.200 -3.386 -6.525 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.719 -4.256 -9.877 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.185 -4.015 -7.828 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.702 -4.885 -11.184 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.939 -4.763 -10.161 1.00 0.00 H new ATOM 250 N GLY A 19 -0.278 -0.895 -5.789 1.00 0.00 N ATOM 251 CA GLY A 19 -1.565 -0.584 -5.185 1.00 0.00 C ATOM 252 C GLY A 19 -1.915 -1.518 -4.044 1.00 0.00 C ATOM 253 O GLY A 19 -3.032 -2.044 -3.993 1.00 0.00 O ATOM 0 H GLY A 19 0.521 -0.477 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.551 0.442 -4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.343 -0.640 -5.947 1.00 0.00 H new ATOM 257 N PHE A 20 -0.959 -1.725 -3.126 1.00 0.00 N ATOM 258 CA PHE A 20 -1.173 -2.614 -1.976 1.00 0.00 C ATOM 259 C PHE A 20 -0.643 -2.000 -0.680 1.00 0.00 C ATOM 260 O PHE A 20 0.181 -1.082 -0.709 1.00 0.00 O ATOM 261 CB PHE A 20 -0.511 -3.978 -2.221 1.00 0.00 C ATOM 262 CG PHE A 20 -1.199 -4.807 -3.273 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.208 -5.691 -2.926 1.00 0.00 C ATOM 264 CD2 PHE A 20 -0.834 -4.699 -4.606 1.00 0.00 C ATOM 265 CE1 PHE A 20 -2.841 -6.453 -3.890 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.464 -5.460 -5.573 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.469 -6.337 -5.216 1.00 0.00 C ATOM 0 H PHE A 20 -0.036 -1.292 -3.157 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.249 -2.752 -1.866 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.526 -3.820 -2.517 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.494 -4.537 -1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.503 -5.786 -1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.050 -4.014 -4.892 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.626 -7.139 -3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.170 -5.369 -6.608 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.963 -6.931 -5.971 1.00 0.00 H new ATOM 277 N CYS A 21 -1.134 -2.518 0.455 1.00 0.00 N ATOM 278 CA CYS A 21 -0.730 -2.045 1.779 1.00 0.00 C ATOM 279 C CYS A 21 -0.384 -3.219 2.693 1.00 0.00 C ATOM 280 O CYS A 21 -0.971 -4.299 2.568 1.00 0.00 O ATOM 281 CB CYS A 21 -1.846 -1.205 2.404 1.00 0.00 C ATOM 282 SG CYS A 21 -1.278 0.360 3.142 1.00 0.00 S ATOM 0 H CYS A 21 -1.819 -3.273 0.477 1.00 0.00 H new ATOM 0 HA CYS A 21 0.159 -1.425 1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.591 -0.984 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.344 -1.796 3.172 1.00 0.00 H new ATOM 288 N GLY A 22 0.569 -2.998 3.608 1.00 0.00 N ATOM 289 CA GLY A 22 0.986 -4.044 4.531 1.00 0.00 C ATOM 290 C GLY A 22 2.163 -3.630 5.393 1.00 0.00 C ATOM 291 O GLY A 22 2.852 -2.654 5.084 1.00 0.00 O ATOM 0 H GLY A 22 1.058 -2.110 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.147 -4.311 5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.252 -4.937 3.965 1.00 0.00 H new ATOM 295 N SER A 23 2.390 -4.382 6.474 1.00 0.00 N ATOM 296 CA SER A 23 3.483 -4.105 7.402 1.00 0.00 C ATOM 297 C SER A 23 4.531 -5.215 7.360 1.00 0.00 C ATOM 298 O SER A 23 4.206 -6.378 7.099 1.00 0.00 O ATOM 299 CB SER A 23 2.940 -3.947 8.826 1.00 0.00 C ATOM 300 OG SER A 23 3.938 -3.459 9.708 1.00 0.00 O ATOM 0 H SER A 23 1.825 -5.193 6.727 1.00 0.00 H new ATOM 0 HA SER A 23 3.960 -3.174 7.097 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.091 -3.263 8.820 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.572 -4.908 9.186 1.00 0.00 H new ATOM 0 HG SER A 23 3.562 -3.367 10.608 1.00 0.00 H new ATOM 306 N GLY A 24 5.787 -4.838 7.622 1.00 0.00 N ATOM 307 CA GLY A 24 6.886 -5.794 7.618 1.00 0.00 C ATOM 308 C GLY A 24 7.672 -5.788 6.308 1.00 0.00 C ATOM 309 O GLY A 24 7.341 -5.010 5.407 1.00 0.00 O ATOM 0 H GLY A 24 6.062 -3.880 7.838 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.562 -5.567 8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.492 -6.795 7.795 1.00 0.00 H new ATOM 313 N PRO A 25 8.728 -6.649 6.158 1.00 0.00 N ATOM 314 CA PRO A 25 9.543 -6.714 4.930 1.00 0.00 C ATOM 315 C PRO A 25 8.837 -7.476 3.796 1.00 0.00 C ATOM 316 O PRO A 25 9.303 -8.526 3.333 1.00 0.00 O ATOM 317 CB PRO A 25 10.830 -7.444 5.382 1.00 0.00 C ATOM 318 CG PRO A 25 10.696 -7.648 6.860 1.00 0.00 C ATOM 319 CD PRO A 25 9.227 -7.614 7.157 1.00 0.00 C ATOM 0 HA PRO A 25 9.736 -5.725 4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.939 -8.398 4.865 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.715 -6.853 5.149 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.132 -8.600 7.162 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.222 -6.868 7.410 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.766 -8.595 7.041 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.025 -7.285 8.176 1.00 0.00 H new ATOM 327 N ALA A 26 7.700 -6.922 3.358 1.00 0.00 N ATOM 328 CA ALA A 26 6.896 -7.510 2.283 1.00 0.00 C ATOM 329 C ALA A 26 6.364 -6.415 1.364 1.00 0.00 C ATOM 330 O ALA A 26 6.443 -6.528 0.137 1.00 0.00 O ATOM 331 CB ALA A 26 5.748 -8.341 2.854 1.00 0.00 C ATOM 0 H ALA A 26 7.314 -6.058 3.738 1.00 0.00 H new ATOM 0 HA ALA A 26 7.533 -8.175 1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.166 -8.767 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.152 -9.145 3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.106 -7.705 3.464 1.00 0.00 H new ATOM 337 N TYR A 27 5.823 -5.359 1.980 1.00 0.00 N ATOM 338 CA TYR A 27 5.288 -4.208 1.253 1.00 0.00 C ATOM 339 C TYR A 27 6.119 -2.959 1.561 1.00 0.00 C ATOM 340 O TYR A 27 5.874 -1.884 1.003 1.00 0.00 O ATOM 341 CB TYR A 27 3.817 -3.972 1.625 1.00 0.00 C ATOM 342 CG TYR A 27 2.898 -5.122 1.267 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.641 -6.137 2.180 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.293 -5.194 0.018 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.807 -7.191 1.860 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.457 -6.245 -0.310 1.00 0.00 C ATOM 347 CZ TYR A 27 1.219 -7.240 0.613 1.00 0.00 C ATOM 348 OH TYR A 27 0.387 -8.288 0.290 1.00 0.00 O ATOM 0 H TYR A 27 5.745 -5.280 2.994 1.00 0.00 H new ATOM 0 HA TYR A 27 5.344 -4.415 0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.749 -3.787 2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.466 -3.070 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.101 -6.102 3.157 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.479 -4.416 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.617 -7.972 2.582 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.993 -6.286 -1.284 1.00 0.00 H new ATOM 0 HH TYR A 27 0.054 -8.172 -0.624 1.00 0.00 H new ATOM 358 N CYS A 28 7.114 -3.122 2.450 1.00 0.00 N ATOM 359 CA CYS A 28 7.995 -2.030 2.856 1.00 0.00 C ATOM 360 C CYS A 28 9.273 -1.996 2.012 1.00 0.00 C ATOM 361 O CYS A 28 9.723 -0.919 1.608 1.00 0.00 O ATOM 362 CB CYS A 28 8.350 -2.158 4.340 1.00 0.00 C ATOM 363 SG CYS A 28 6.908 -2.127 5.454 1.00 0.00 S ATOM 0 H CYS A 28 7.324 -4.012 2.901 1.00 0.00 H new ATOM 0 HA CYS A 28 7.460 -1.094 2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.894 -3.090 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.024 -1.346 4.613 1.00 0.00 H new