USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -126:sc= 1.19 USER MOD Single : A 25 HIS : no HE2:sc= -7.21! C(o=-7.2!,f=-9.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.120 -6.809 0.477 1.00 0.00 N ATOM 92 CA ILE A 6 -3.181 -7.482 -0.413 1.00 0.00 C ATOM 93 C ILE A 6 -1.802 -6.834 -0.339 1.00 0.00 C ATOM 94 O ILE A 6 -1.649 -5.642 -0.607 1.00 0.00 O ATOM 95 CB ILE A 6 -3.677 -7.460 -1.872 1.00 0.00 C ATOM 96 CG1 ILE A 6 -2.731 -8.261 -2.770 1.00 0.00 C ATOM 97 CG2 ILE A 6 -3.806 -6.028 -2.372 1.00 0.00 C ATOM 98 CD1 ILE A 6 -2.800 -9.754 -2.540 1.00 0.00 C ATOM 0 HA ILE A 6 -3.110 -8.518 -0.082 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.662 -7.925 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.968 -8.051 -3.813 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.709 -7.922 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.157 -6.033 -3.404 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.519 -5.488 -1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.835 -5.536 -2.322 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.104 -10.258 -3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.534 -9.976 -1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.813 -10.106 -2.737 1.00 0.00 H new ATOM 110 N LEU A 7 -0.799 -7.628 0.025 1.00 0.00 N ATOM 111 CA LEU A 7 0.571 -7.134 0.133 1.00 0.00 C ATOM 112 C LEU A 7 1.012 -6.457 -1.160 1.00 0.00 C ATOM 113 O LEU A 7 0.701 -6.930 -2.254 1.00 0.00 O ATOM 114 CB LEU A 7 1.522 -8.284 0.470 1.00 0.00 C ATOM 115 CG LEU A 7 1.249 -8.982 1.803 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.306 -10.041 2.075 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.201 -7.968 2.935 1.00 0.00 C ATOM 0 H LEU A 7 -0.909 -8.617 0.250 1.00 0.00 H new ATOM 0 HA LEU A 7 0.602 -6.396 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.469 -9.025 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.542 -7.900 0.481 1.00 0.00 H new ATOM 0 HG LEU A 7 0.278 -9.474 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.097 -10.528 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.291 -10.783 1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.289 -9.572 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.006 -8.482 3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.156 -7.447 2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.406 -7.247 2.744 1.00 0.00 H new ATOM 129 N LEU A 8 1.736 -5.351 -1.031 1.00 0.00 N ATOM 130 CA LEU A 8 2.216 -4.616 -2.196 1.00 0.00 C ATOM 131 C LEU A 8 3.383 -3.709 -1.826 1.00 0.00 C ATOM 132 O LEU A 8 3.252 -2.829 -0.976 1.00 0.00 O ATOM 133 CB LEU A 8 1.080 -3.792 -2.808 1.00 0.00 C ATOM 134 CG LEU A 8 0.914 -3.943 -4.322 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.104 -5.026 -4.640 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.500 -2.619 -4.948 1.00 0.00 C ATOM 0 H LEU A 8 2.003 -4.944 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 8 2.566 -5.339 -2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.145 -4.075 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.251 -2.740 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 8 1.874 -4.238 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.210 -5.120 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.233 -5.976 -4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.067 -4.760 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.387 -2.745 -6.025 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.448 -2.294 -4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.264 -1.868 -4.749 1.00 0.00 H new ATOM 148 N GLU A 9 4.525 -3.930 -2.473 1.00 0.00 N ATOM 149 CA GLU A 9 5.723 -3.137 -2.216 1.00 0.00 C ATOM 150 C GLU A 9 5.911 -2.065 -3.285 1.00 0.00 C ATOM 151 O GLU A 9 5.868 -2.354 -4.481 1.00 0.00 O ATOM 152 CB GLU A 9 6.955 -4.041 -2.166 1.00 0.00 C ATOM 153 CG GLU A 9 7.224 -4.776 -3.469 1.00 0.00 C ATOM 154 CD GLU A 9 7.642 -6.217 -3.250 1.00 0.00 C ATOM 155 OE1 GLU A 9 8.454 -6.467 -2.334 1.00 0.00 O ATOM 156 OE2 GLU A 9 7.157 -7.096 -3.995 1.00 0.00 O ATOM 0 H GLU A 9 4.645 -4.654 -3.181 1.00 0.00 H new ATOM 0 HA GLU A 9 5.599 -2.644 -1.252 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.827 -3.439 -1.912 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.828 -4.771 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.327 -4.752 -4.087 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.006 -4.255 -4.021 1.00 0.00 H new ATOM 163 N CYS A 10 6.117 -0.826 -2.848 1.00 0.00 N ATOM 164 CA CYS A 10 6.306 0.287 -3.773 1.00 0.00 C ATOM 165 C CYS A 10 7.092 1.418 -3.117 1.00 0.00 C ATOM 166 O CYS A 10 7.239 1.461 -1.896 1.00 0.00 O ATOM 167 CB CYS A 10 4.952 0.809 -4.269 1.00 0.00 C ATOM 168 SG CYS A 10 3.506 -0.023 -3.534 1.00 0.00 S ATOM 0 H CYS A 10 6.157 -0.568 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 10 6.878 -0.080 -4.625 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.888 1.876 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.908 0.697 -5.352 1.00 0.00 H new ATOM 173 N LYS A 11 7.593 2.335 -3.940 1.00 0.00 N ATOM 174 CA LYS A 11 8.363 3.471 -3.445 1.00 0.00 C ATOM 175 C LYS A 11 7.439 4.617 -3.042 1.00 0.00 C ATOM 176 O LYS A 11 7.341 4.963 -1.864 1.00 0.00 O ATOM 177 CB LYS A 11 9.350 3.950 -4.512 1.00 0.00 C ATOM 178 CG LYS A 11 10.662 3.184 -4.514 1.00 0.00 C ATOM 179 CD LYS A 11 10.808 2.326 -5.762 1.00 0.00 C ATOM 180 CE LYS A 11 11.689 1.113 -5.503 1.00 0.00 C ATOM 181 NZ LYS A 11 12.246 0.552 -6.765 1.00 0.00 N ATOM 0 H LYS A 11 7.479 2.313 -4.953 1.00 0.00 H new ATOM 0 HA LYS A 11 8.919 3.146 -2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.884 3.859 -5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.557 5.009 -4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.494 3.886 -4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.716 2.551 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.824 1.998 -6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.236 2.923 -6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.506 1.393 -4.838 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.109 0.346 -4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.840 -0.273 -6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.467 0.261 -7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.820 1.275 -7.243 1.00 0.00 H new ATOM 195 N LYS A 12 6.761 5.198 -4.027 1.00 0.00 N ATOM 196 CA LYS A 12 5.841 6.302 -3.774 1.00 0.00 C ATOM 197 C LYS A 12 4.502 5.777 -3.270 1.00 0.00 C ATOM 198 O LYS A 12 3.924 4.861 -3.856 1.00 0.00 O ATOM 199 CB LYS A 12 5.637 7.126 -5.046 1.00 0.00 C ATOM 200 CG LYS A 12 4.714 8.320 -4.856 1.00 0.00 C ATOM 201 CD LYS A 12 5.270 9.567 -5.525 1.00 0.00 C ATOM 202 CE LYS A 12 4.160 10.528 -5.920 1.00 0.00 C ATOM 203 NZ LYS A 12 4.697 11.775 -6.532 1.00 0.00 N ATOM 0 H LYS A 12 6.831 4.923 -5.007 1.00 0.00 H new ATOM 0 HA LYS A 12 6.275 6.942 -3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.606 7.479 -5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.229 6.482 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.732 8.091 -5.270 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.575 8.508 -3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.962 10.067 -4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.840 9.283 -6.410 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.489 10.037 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.569 10.781 -5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.909 12.404 -6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.318 12.257 -5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.240 11.536 -7.386 1.00 0.00 H new ATOM 217 N ASP A 13 4.015 6.354 -2.176 1.00 0.00 N ATOM 218 CA ASP A 13 2.749 5.932 -1.592 1.00 0.00 C ATOM 219 C ASP A 13 1.620 5.977 -2.614 1.00 0.00 C ATOM 220 O ASP A 13 0.721 5.138 -2.592 1.00 0.00 O ATOM 221 CB ASP A 13 2.396 6.792 -0.377 1.00 0.00 C ATOM 222 CG ASP A 13 3.532 6.871 0.625 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.674 7.151 0.206 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.278 6.656 1.829 1.00 0.00 O ATOM 0 H ASP A 13 4.478 7.114 -1.677 1.00 0.00 H new ATOM 0 HA ASP A 13 2.869 4.899 -1.267 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.138 7.797 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.512 6.381 0.111 1.00 0.00 H new ATOM 229 N SER A 14 1.680 6.954 -3.509 1.00 0.00 N ATOM 230 CA SER A 14 0.668 7.105 -4.549 1.00 0.00 C ATOM 231 C SER A 14 0.481 5.804 -5.324 1.00 0.00 C ATOM 232 O SER A 14 -0.621 5.486 -5.770 1.00 0.00 O ATOM 233 CB SER A 14 1.057 8.232 -5.507 1.00 0.00 C ATOM 234 OG SER A 14 -0.043 8.617 -6.315 1.00 0.00 O ATOM 0 H SER A 14 2.420 7.656 -3.537 1.00 0.00 H new ATOM 0 HA SER A 14 -0.277 7.356 -4.067 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.412 9.091 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.882 7.906 -6.141 1.00 0.00 H new ATOM 0 HG SER A 14 0.231 9.340 -6.918 1.00 0.00 H new ATOM 239 N ASP A 15 1.573 5.061 -5.489 1.00 0.00 N ATOM 240 CA ASP A 15 1.544 3.798 -6.220 1.00 0.00 C ATOM 241 C ASP A 15 0.469 2.856 -5.681 1.00 0.00 C ATOM 242 O ASP A 15 -0.124 2.086 -6.437 1.00 0.00 O ATOM 243 CB ASP A 15 2.913 3.118 -6.154 1.00 0.00 C ATOM 244 CG ASP A 15 3.356 2.580 -7.499 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.067 3.232 -8.525 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.992 1.505 -7.528 1.00 0.00 O ATOM 0 H ASP A 15 2.492 5.314 -5.125 1.00 0.00 H new ATOM 0 HA ASP A 15 1.300 4.025 -7.258 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.653 3.831 -5.789 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.876 2.301 -5.433 1.00 0.00 H new ATOM 251 N CYS A 16 0.236 2.902 -4.370 1.00 0.00 N ATOM 252 CA CYS A 16 -0.752 2.030 -3.736 1.00 0.00 C ATOM 253 C CYS A 16 -2.064 2.017 -4.509 1.00 0.00 C ATOM 254 O CYS A 16 -2.267 2.801 -5.436 1.00 0.00 O ATOM 255 CB CYS A 16 -1.011 2.451 -2.286 1.00 0.00 C ATOM 256 SG CYS A 16 -1.450 1.075 -1.168 1.00 0.00 S ATOM 0 H CYS A 16 0.716 3.532 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.337 1.022 -3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.120 2.947 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.816 3.186 -2.272 1.00 0.00 H new ATOM 261 N LEU A 17 -2.946 1.115 -4.111 1.00 0.00 N ATOM 262 CA LEU A 17 -4.247 0.976 -4.750 1.00 0.00 C ATOM 263 C LEU A 17 -5.339 1.572 -3.873 1.00 0.00 C ATOM 264 O LEU A 17 -5.169 1.703 -2.660 1.00 0.00 O ATOM 265 CB LEU A 17 -4.548 -0.498 -5.031 1.00 0.00 C ATOM 266 CG LEU A 17 -4.722 -1.371 -3.786 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.180 -1.772 -3.610 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.836 -2.606 -3.869 1.00 0.00 C ATOM 0 H LEU A 17 -2.784 0.463 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.224 1.518 -5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.457 -0.560 -5.630 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.739 -0.910 -5.635 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.419 -0.788 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.282 -2.392 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.793 -0.877 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.511 -2.334 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.974 -3.214 -2.975 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.106 -3.189 -4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.792 -2.301 -3.943 1.00 0.00 H new ATOM 280 N ALA A 18 -6.459 1.940 -4.488 1.00 0.00 N ATOM 281 CA ALA A 18 -7.570 2.527 -3.751 1.00 0.00 C ATOM 282 C ALA A 18 -7.077 3.663 -2.854 1.00 0.00 C ATOM 283 O ALA A 18 -6.079 4.314 -3.164 1.00 0.00 O ATOM 284 CB ALA A 18 -8.279 1.454 -2.936 1.00 0.00 C ATOM 0 H ALA A 18 -6.620 1.842 -5.490 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.283 2.947 -4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.108 1.902 -2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.660 0.682 -3.604 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.577 1.009 -2.231 1.00 0.00 H new ATOM 290 N GLU A 19 -7.768 3.898 -1.744 1.00 0.00 N ATOM 291 CA GLU A 19 -7.377 4.954 -0.821 1.00 0.00 C ATOM 292 C GLU A 19 -6.404 4.427 0.232 1.00 0.00 C ATOM 293 O GLU A 19 -6.668 4.513 1.432 1.00 0.00 O ATOM 294 CB GLU A 19 -8.613 5.551 -0.143 1.00 0.00 C ATOM 295 CG GLU A 19 -8.522 7.052 0.075 1.00 0.00 C ATOM 296 CD GLU A 19 -8.277 7.814 -1.214 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.099 7.953 -1.606 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.262 8.271 -1.831 1.00 0.00 O ATOM 0 H GLU A 19 -8.597 3.374 -1.464 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.874 5.734 -1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.491 5.333 -0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.762 5.061 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.446 7.406 0.532 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.717 7.265 0.778 1.00 0.00 H new ATOM 305 N CYS A 20 -5.270 3.891 -0.220 1.00 0.00 N ATOM 306 CA CYS A 20 -4.264 3.367 0.690 1.00 0.00 C ATOM 307 C CYS A 20 -2.902 3.950 0.347 1.00 0.00 C ATOM 308 O CYS A 20 -2.798 4.831 -0.506 1.00 0.00 O ATOM 309 CB CYS A 20 -4.225 1.838 0.623 1.00 0.00 C ATOM 310 SG CYS A 20 -5.292 1.018 1.852 1.00 0.00 S ATOM 0 H CYS A 20 -5.030 3.811 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.525 3.657 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.526 1.520 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.198 1.504 0.768 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.587 0.173 2.544 1.00 0.00 H new ATOM 315 N VAL A 21 -1.859 3.469 1.010 1.00 0.00 N ATOM 316 CA VAL A 21 -0.520 3.974 0.752 1.00 0.00 C ATOM 317 C VAL A 21 0.499 2.849 0.606 1.00 0.00 C ATOM 318 O VAL A 21 0.296 1.732 1.080 1.00 0.00 O ATOM 319 CB VAL A 21 -0.056 4.939 1.864 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.053 6.074 2.032 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.141 4.196 3.178 1.00 0.00 C ATOM 0 H VAL A 21 -1.913 2.740 1.721 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.577 4.516 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 21 0.904 5.364 1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.711 6.745 2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.137 6.626 1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.027 5.666 2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.468 4.896 3.947 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.800 3.738 3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.897 3.421 3.048 1.00 0.00 H new ATOM 331 N CYS A 22 1.599 3.178 -0.053 1.00 0.00 N ATOM 332 CA CYS A 22 2.692 2.238 -0.285 1.00 0.00 C ATOM 333 C CYS A 22 3.805 2.474 0.732 1.00 0.00 C ATOM 334 O CYS A 22 4.164 3.617 1.015 1.00 0.00 O ATOM 335 CB CYS A 22 3.240 2.401 -1.711 1.00 0.00 C ATOM 336 SG CYS A 22 2.294 1.504 -2.982 1.00 0.00 S ATOM 0 H CYS A 22 1.762 4.106 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 22 2.313 1.223 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.253 3.461 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.274 2.056 -1.732 1.00 0.00 H new ATOM 341 N LEU A 23 4.336 1.393 1.293 1.00 0.00 N ATOM 342 CA LEU A 23 5.392 1.497 2.293 1.00 0.00 C ATOM 343 C LEU A 23 6.766 1.245 1.683 1.00 0.00 C ATOM 344 O LEU A 23 6.924 0.404 0.796 1.00 0.00 O ATOM 345 CB LEU A 23 5.133 0.516 3.435 1.00 0.00 C ATOM 346 CG LEU A 23 3.776 0.675 4.126 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.316 -0.649 4.713 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.850 1.742 5.206 1.00 0.00 C ATOM 0 H LEU A 23 4.054 0.438 1.073 1.00 0.00 H new ATOM 0 HA LEU A 23 5.383 2.514 2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.210 -0.500 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.920 0.633 4.180 1.00 0.00 H new ATOM 0 HG LEU A 23 3.046 0.990 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.350 -0.515 5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.222 -1.387 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.046 -0.996 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.877 1.841 5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.594 1.456 5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.132 2.695 4.758 1.00 0.00 H new ATOM 360 N GLU A 24 7.756 1.992 2.165 1.00 0.00 N ATOM 361 CA GLU A 24 9.127 1.876 1.677 1.00 0.00 C ATOM 362 C GLU A 24 9.648 0.447 1.787 1.00 0.00 C ATOM 363 O GLU A 24 10.246 -0.076 0.844 1.00 0.00 O ATOM 364 CB GLU A 24 10.044 2.824 2.450 1.00 0.00 C ATOM 365 CG GLU A 24 9.821 2.800 3.954 1.00 0.00 C ATOM 366 CD GLU A 24 9.570 4.179 4.531 1.00 0.00 C ATOM 367 OE1 GLU A 24 10.466 5.042 4.418 1.00 0.00 O ATOM 368 OE2 GLU A 24 8.477 4.397 5.096 1.00 0.00 O ATOM 0 H GLU A 24 7.632 2.689 2.899 1.00 0.00 H new ATOM 0 HA GLU A 24 9.124 2.151 0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.081 2.562 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.892 3.840 2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.972 2.156 4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.693 2.361 4.439 1.00 0.00 H new ATOM 375 N HIS A 25 9.431 -0.186 2.936 1.00 0.00 N ATOM 376 CA HIS A 25 9.896 -1.553 3.144 1.00 0.00 C ATOM 377 C HIS A 25 9.303 -2.492 2.101 1.00 0.00 C ATOM 378 O HIS A 25 9.855 -3.557 1.823 1.00 0.00 O ATOM 379 CB HIS A 25 9.558 -2.041 4.557 1.00 0.00 C ATOM 380 CG HIS A 25 8.130 -1.830 4.954 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.732 -0.838 5.824 1.00 0.00 N ATOM 382 CD2 HIS A 25 7.006 -2.503 4.614 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.425 -0.911 6.004 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.960 -1.913 5.281 1.00 0.00 N ATOM 0 H HIS A 25 8.940 0.222 3.732 1.00 0.00 H new ATOM 0 HA HIS A 25 10.980 -1.556 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.790 -3.104 4.627 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.202 -1.527 5.271 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.350 -0.154 6.261 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.943 -3.347 3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.837 -0.261 6.635 1.00 0.00 H new ATOM 393 N GLY A 26 8.183 -2.085 1.510 1.00 0.00 N ATOM 394 CA GLY A 26 7.550 -2.894 0.490 1.00 0.00 C ATOM 395 C GLY A 26 6.237 -3.504 0.937 1.00 0.00 C ATOM 396 O GLY A 26 6.117 -4.724 1.034 1.00 0.00 O ATOM 0 H GLY A 26 7.705 -1.209 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.375 -2.280 -0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.231 -3.692 0.194 1.00 0.00 H new ATOM 400 N TYR A 27 5.247 -2.653 1.199 1.00 0.00 N ATOM 401 CA TYR A 27 3.930 -3.117 1.628 1.00 0.00 C ATOM 402 C TYR A 27 2.911 -1.981 1.584 1.00 0.00 C ATOM 403 O TYR A 27 3.229 -0.837 1.906 1.00 0.00 O ATOM 404 CB TYR A 27 3.998 -3.691 3.044 1.00 0.00 C ATOM 405 CG TYR A 27 4.510 -5.113 3.110 1.00 0.00 C ATOM 406 CD1 TYR A 27 4.065 -6.076 2.213 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.442 -5.490 4.068 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.534 -7.375 2.270 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.915 -6.787 4.131 1.00 0.00 C ATOM 410 CZ TYR A 27 5.458 -7.725 3.231 1.00 0.00 C ATOM 411 OH TYR A 27 5.927 -9.017 3.291 1.00 0.00 O ATOM 0 H TYR A 27 5.332 -1.639 1.122 1.00 0.00 H new ATOM 0 HA TYR A 27 3.612 -3.900 0.940 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.642 -3.056 3.652 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.003 -3.653 3.488 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.341 -5.805 1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.803 -4.758 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.178 -8.112 1.565 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.640 -7.064 4.882 1.00 0.00 H new ATOM 0 HH TYR A 27 6.573 -9.097 4.024 1.00 0.00 H new ATOM 421 N CYS A 28 1.683 -2.306 1.190 1.00 0.00 N ATOM 422 CA CYS A 28 0.616 -1.312 1.110 1.00 0.00 C ATOM 423 C CYS A 28 -0.278 -1.382 2.344 1.00 0.00 C ATOM 424 O CYS A 28 -0.864 -2.423 2.640 1.00 0.00 O ATOM 425 CB CYS A 28 -0.228 -1.531 -0.151 1.00 0.00 C ATOM 426 SG CYS A 28 0.034 -0.284 -1.455 1.00 0.00 S ATOM 0 H CYS A 28 1.402 -3.249 0.921 1.00 0.00 H new ATOM 0 HA CYS A 28 1.077 -0.325 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.004 -2.517 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.282 -1.533 0.127 1.00 0.00 H new ATOM 431 N GLY A 29 -0.377 -0.267 3.060 1.00 0.00 N ATOM 432 CA GLY A 29 -1.200 -0.223 4.254 1.00 0.00 C ATOM 433 C GLY A 29 -2.550 0.421 4.005 1.00 0.00 C ATOM 434 O GLY A 29 -3.527 -0.321 3.771 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.630 1.666 4.046 1.00 0.00 O ATOM 0 H GLY A 29 0.098 0.607 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.348 -1.236 4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.675 0.330 5.033 1.00 0.00 H new