USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.00346) USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= -0.129 (180deg=-0.793) USER MOD Single : A 16 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.23) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.597 -3.930 3.176 1.00 0.00 N ATOM 2 CA GLY A 1 -15.890 -2.854 2.187 1.00 0.00 C ATOM 3 C GLY A 1 -14.754 -1.836 2.192 1.00 0.00 C ATOM 4 O GLY A 1 -13.670 -2.099 1.670 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.371 -4.624 3.173 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.707 -4.403 2.921 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.508 -3.514 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.005 -3.282 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.832 -2.365 2.434 1.00 0.00 H new ATOM 10 N VAL A 2 -15.008 -0.674 2.785 1.00 0.00 N ATOM 11 CA VAL A 2 -13.999 0.376 2.852 1.00 0.00 C ATOM 12 C VAL A 2 -12.685 -0.179 3.395 1.00 0.00 C ATOM 13 O VAL A 2 -11.610 0.344 3.099 1.00 0.00 O ATOM 14 CB VAL A 2 -14.485 1.513 3.753 1.00 0.00 C ATOM 15 CG1 VAL A 2 -13.399 2.585 3.854 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.753 2.128 3.156 1.00 0.00 C ATOM 0 H VAL A 2 -15.898 -0.437 3.223 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.832 0.758 1.845 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.702 1.121 4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.746 3.395 4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.495 2.148 4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.182 2.977 2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.101 2.938 3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.535 2.519 2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.528 1.365 3.083 1.00 0.00 H new ATOM 26 N VAL A 3 -12.780 -1.238 4.192 1.00 0.00 N ATOM 27 CA VAL A 3 -11.594 -1.856 4.772 1.00 0.00 C ATOM 28 C VAL A 3 -10.632 -2.311 3.678 1.00 0.00 C ATOM 29 O VAL A 3 -9.454 -1.954 3.687 1.00 0.00 O ATOM 30 CB VAL A 3 -11.999 -3.055 5.630 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.744 -3.747 6.168 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.855 -2.576 6.805 1.00 0.00 C ATOM 0 H VAL A 3 -13.660 -1.684 4.450 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.090 -1.116 5.394 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.571 -3.757 5.023 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.034 -4.602 6.780 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.131 -4.089 5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.172 -3.044 6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.144 -3.431 7.417 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.282 -1.874 7.410 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.750 -2.082 6.426 1.00 0.00 H new ATOM 42 N ASP A 4 -11.142 -3.102 2.740 1.00 0.00 N ATOM 43 CA ASP A 4 -10.316 -3.600 1.646 1.00 0.00 C ATOM 44 C ASP A 4 -9.882 -2.456 0.737 1.00 0.00 C ATOM 45 O ASP A 4 -8.809 -2.502 0.134 1.00 0.00 O ATOM 46 CB ASP A 4 -11.094 -4.636 0.832 1.00 0.00 C ATOM 47 CG ASP A 4 -12.243 -3.960 0.090 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.972 -3.273 -0.881 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.376 -4.140 0.504 1.00 0.00 O ATOM 0 H ASP A 4 -12.114 -3.410 2.715 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.427 -4.067 2.071 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.429 -5.126 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.483 -5.412 1.492 1.00 0.00 H new ATOM 54 N ILE A 5 -10.721 -1.430 0.643 1.00 0.00 N ATOM 55 CA ILE A 5 -10.410 -0.280 -0.197 1.00 0.00 C ATOM 56 C ILE A 5 -9.222 0.487 0.373 1.00 0.00 C ATOM 57 O ILE A 5 -8.420 1.050 -0.372 1.00 0.00 O ATOM 58 CB ILE A 5 -11.624 0.651 -0.285 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.848 -0.131 -0.792 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.313 1.807 -1.241 1.00 0.00 C ATOM 61 CD1 ILE A 5 -12.837 -0.205 -2.324 1.00 0.00 C ATOM 0 H ILE A 5 -11.614 -1.371 1.133 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.157 -0.639 -1.194 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.845 1.050 0.705 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.844 -1.137 -0.373 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.763 0.353 -0.451 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.176 2.469 -1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.454 2.365 -0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.087 1.410 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.709 -0.761 -2.668 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.864 0.803 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.930 -0.710 -2.657 1.00 0.00 H new ATOM 73 N LEU A 6 -9.113 0.506 1.699 1.00 0.00 N ATOM 74 CA LEU A 6 -8.018 1.210 2.353 1.00 0.00 C ATOM 75 C LEU A 6 -6.744 0.370 2.311 1.00 0.00 C ATOM 76 O LEU A 6 -5.647 0.902 2.140 1.00 0.00 O ATOM 77 CB LEU A 6 -8.419 1.558 3.803 1.00 0.00 C ATOM 78 CG LEU A 6 -7.545 0.815 4.829 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.111 1.376 4.813 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.151 0.999 6.223 1.00 0.00 C ATOM 0 H LEU A 6 -9.764 0.046 2.335 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.815 2.139 1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.328 2.633 3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.466 1.301 3.963 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.509 -0.244 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.503 0.842 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.681 1.248 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.132 2.436 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.539 0.476 6.958 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.184 2.061 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.162 0.592 6.237 1.00 0.00 H new ATOM 92 N LYS A 7 -6.893 -0.943 2.460 1.00 0.00 N ATOM 93 CA LYS A 7 -5.740 -1.832 2.427 1.00 0.00 C ATOM 94 C LYS A 7 -4.911 -1.555 1.179 1.00 0.00 C ATOM 95 O LYS A 7 -3.780 -2.026 1.051 1.00 0.00 O ATOM 96 CB LYS A 7 -6.197 -3.295 2.438 1.00 0.00 C ATOM 97 CG LYS A 7 -5.602 -4.025 3.645 1.00 0.00 C ATOM 98 CD LYS A 7 -6.295 -3.528 4.915 1.00 0.00 C ATOM 99 CE LYS A 7 -7.344 -4.547 5.370 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.667 -5.683 6.057 1.00 0.00 N ATOM 0 H LYS A 7 -7.789 -1.409 2.603 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.129 -1.650 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.285 -3.343 2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.887 -3.788 1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.737 -5.101 3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.529 -3.842 3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.559 -3.373 5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.769 -2.564 4.728 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.058 -4.074 6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.909 -4.911 4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.338 -6.470 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.855 -5.998 5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.335 -5.374 6.993 1.00 0.00 H new ATOM 114 N GLY A 8 -5.484 -0.782 0.261 1.00 0.00 N ATOM 115 CA GLY A 8 -4.791 -0.443 -0.975 1.00 0.00 C ATOM 116 C GLY A 8 -3.486 0.283 -0.670 1.00 0.00 C ATOM 117 O GLY A 8 -2.431 -0.067 -1.195 1.00 0.00 O ATOM 0 H GLY A 8 -6.418 -0.382 0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.586 -1.349 -1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.428 0.187 -1.596 1.00 0.00 H new ATOM 121 N ALA A 9 -3.571 1.294 0.187 1.00 0.00 N ATOM 122 CA ALA A 9 -2.394 2.065 0.566 1.00 0.00 C ATOM 123 C ALA A 9 -1.540 1.283 1.561 1.00 0.00 C ATOM 124 O ALA A 9 -0.319 1.428 1.593 1.00 0.00 O ATOM 125 CB ALA A 9 -2.821 3.393 1.192 1.00 0.00 C ATOM 0 H ALA A 9 -4.438 1.597 0.630 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.804 2.258 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.936 3.964 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.407 3.963 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.425 3.200 2.079 1.00 0.00 H new ATOM 131 N ALA A 10 -2.194 0.463 2.378 1.00 0.00 N ATOM 132 CA ALA A 10 -1.489 -0.330 3.381 1.00 0.00 C ATOM 133 C ALA A 10 -0.309 -1.077 2.764 1.00 0.00 C ATOM 134 O ALA A 10 0.806 -1.026 3.282 1.00 0.00 O ATOM 135 CB ALA A 10 -2.450 -1.334 4.020 1.00 0.00 C ATOM 0 H ALA A 10 -3.205 0.330 2.366 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.107 0.351 4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.918 -1.922 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.271 -0.799 4.497 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.847 -1.997 3.252 1.00 0.00 H new ATOM 141 N LYS A 11 -0.561 -1.776 1.662 1.00 0.00 N ATOM 142 CA LYS A 11 0.493 -2.533 0.996 1.00 0.00 C ATOM 143 C LYS A 11 1.494 -1.594 0.324 1.00 0.00 C ATOM 144 O LYS A 11 2.676 -1.917 0.204 1.00 0.00 O ATOM 145 CB LYS A 11 -0.119 -3.476 -0.047 1.00 0.00 C ATOM 146 CG LYS A 11 -0.506 -2.688 -1.305 1.00 0.00 C ATOM 147 CD LYS A 11 -1.643 -3.406 -2.036 1.00 0.00 C ATOM 148 CE LYS A 11 -1.175 -4.796 -2.470 1.00 0.00 C ATOM 149 NZ LYS A 11 0.061 -4.671 -3.292 1.00 0.00 N ATOM 0 H LYS A 11 -1.476 -1.834 1.215 1.00 0.00 H new ATOM 0 HA LYS A 11 1.021 -3.120 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.594 -4.259 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.998 -3.969 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.816 -1.679 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.357 -2.589 -1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.512 -3.491 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.953 -2.827 -2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.981 -5.416 -1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.958 -5.292 -3.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.028 -5.355 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.125 -3.707 -3.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.893 -4.863 -2.699 1.00 0.00 H new ATOM 163 N ASP A 12 1.013 -0.435 -0.111 1.00 0.00 N ATOM 164 CA ASP A 12 1.874 0.540 -0.769 1.00 0.00 C ATOM 165 C ASP A 12 2.824 1.174 0.238 1.00 0.00 C ATOM 166 O ASP A 12 4.029 1.262 0.004 1.00 0.00 O ATOM 167 CB ASP A 12 1.008 1.622 -1.411 1.00 0.00 C ATOM 168 CG ASP A 12 1.711 2.212 -2.630 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.948 3.408 -2.631 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.002 1.458 -3.544 1.00 0.00 O ATOM 0 H ASP A 12 0.038 -0.149 -0.021 1.00 0.00 H new ATOM 0 HA ASP A 12 2.464 0.036 -1.534 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.047 1.200 -1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.801 2.409 -0.686 1.00 0.00 H new ATOM 175 N ILE A 13 2.272 1.596 1.368 1.00 0.00 N ATOM 176 CA ILE A 13 3.076 2.201 2.418 1.00 0.00 C ATOM 177 C ILE A 13 4.249 1.289 2.742 1.00 0.00 C ATOM 178 O ILE A 13 5.281 1.733 3.245 1.00 0.00 O ATOM 179 CB ILE A 13 2.226 2.419 3.672 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.192 3.516 3.401 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.126 2.846 4.835 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.118 3.485 4.490 1.00 0.00 C ATOM 0 H ILE A 13 1.276 1.531 1.579 1.00 0.00 H new ATOM 0 HA ILE A 13 3.448 3.166 2.075 1.00 0.00 H new ATOM 0 HB ILE A 13 1.716 1.491 3.930 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.678 4.492 3.382 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.737 3.367 2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.519 3.001 5.727 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.864 2.068 5.029 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.637 3.774 4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.618 4.266 4.297 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.375 2.513 4.487 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.581 3.654 5.462 1.00 0.00 H new ATOM 194 N ALA A 14 4.068 0.003 2.461 1.00 0.00 N ATOM 195 CA ALA A 14 5.104 -0.992 2.731 1.00 0.00 C ATOM 196 C ALA A 14 5.828 -1.399 1.448 1.00 0.00 C ATOM 197 O ALA A 14 6.948 -1.907 1.494 1.00 0.00 O ATOM 198 CB ALA A 14 4.478 -2.229 3.375 1.00 0.00 C ATOM 0 H ALA A 14 3.216 -0.376 2.047 1.00 0.00 H new ATOM 0 HA ALA A 14 5.831 -0.547 3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.254 -2.968 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.996 -1.947 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.737 -2.655 2.699 1.00 0.00 H new ATOM 204 N GLY A 15 5.179 -1.187 0.306 1.00 0.00 N ATOM 205 CA GLY A 15 5.770 -1.552 -0.980 1.00 0.00 C ATOM 206 C GLY A 15 6.361 -0.336 -1.681 1.00 0.00 C ATOM 207 O GLY A 15 7.568 -0.266 -1.910 1.00 0.00 O ATOM 0 H GLY A 15 4.251 -0.768 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.548 -2.300 -0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.011 -2.008 -1.616 1.00 0.00 H new ATOM 211 N HIS A 16 5.504 0.619 -2.019 1.00 0.00 N ATOM 212 CA HIS A 16 5.954 1.826 -2.693 1.00 0.00 C ATOM 213 C HIS A 16 7.115 2.451 -1.930 1.00 0.00 C ATOM 214 O HIS A 16 8.072 2.942 -2.527 1.00 0.00 O ATOM 215 CB HIS A 16 4.794 2.818 -2.787 1.00 0.00 C ATOM 216 CG HIS A 16 5.313 4.191 -3.113 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.121 4.439 -4.212 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.145 5.400 -2.490 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.405 5.755 -4.216 1.00 0.00 C ATOM 220 NE2 HIS A 16 5.835 6.387 -3.188 1.00 0.00 N ATOM 0 H HIS A 16 4.501 0.581 -1.838 1.00 0.00 H new ATOM 0 HA HIS A 16 6.294 1.572 -3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.090 2.495 -3.554 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.248 2.842 -1.844 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.565 5.562 -1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.019 6.240 -4.960 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.893 7.380 -2.962 1.00 0.00 H new ATOM 228 N LEU A 17 7.025 2.424 -0.605 1.00 0.00 N ATOM 229 CA LEU A 17 8.067 2.983 0.233 1.00 0.00 C ATOM 230 C LEU A 17 9.340 2.154 0.113 1.00 0.00 C ATOM 231 O LEU A 17 10.444 2.694 0.044 1.00 0.00 O ATOM 232 CB LEU A 17 7.587 2.982 1.680 1.00 0.00 C ATOM 233 CG LEU A 17 6.572 4.112 1.914 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.300 5.450 2.077 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.590 4.210 0.739 1.00 0.00 C ATOM 0 H LEU A 17 6.240 2.020 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 17 8.284 4.002 -0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.130 2.021 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.437 3.105 2.351 1.00 0.00 H new ATOM 0 HG LEU A 17 6.016 3.886 2.824 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.571 6.243 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.976 5.395 2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.872 5.665 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.880 5.016 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.140 4.415 -0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.051 3.268 0.636 1.00 0.00 H new ATOM 247 N ALA A 18 9.171 0.839 0.091 1.00 0.00 N ATOM 248 CA ALA A 18 10.308 -0.068 -0.021 1.00 0.00 C ATOM 249 C ALA A 18 11.019 0.126 -1.355 1.00 0.00 C ATOM 250 O ALA A 18 12.231 -0.061 -1.457 1.00 0.00 O ATOM 251 CB ALA A 18 9.833 -1.517 0.100 1.00 0.00 C ATOM 0 H ALA A 18 8.263 0.377 0.149 1.00 0.00 H new ATOM 0 HA ALA A 18 11.007 0.154 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.688 -2.188 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.352 -1.663 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.121 -1.734 -0.696 1.00 0.00 H new ATOM 257 N SER A 19 10.256 0.500 -2.376 1.00 0.00 N ATOM 258 CA SER A 19 10.821 0.716 -3.703 1.00 0.00 C ATOM 259 C SER A 19 12.096 1.551 -3.615 1.00 0.00 C ATOM 260 O SER A 19 12.975 1.449 -4.471 1.00 0.00 O ATOM 261 CB SER A 19 9.804 1.428 -4.595 1.00 0.00 C ATOM 262 OG SER A 19 10.129 1.194 -5.958 1.00 0.00 O ATOM 0 H SER A 19 9.251 0.659 -2.311 1.00 0.00 H new ATOM 0 HA SER A 19 11.065 -0.255 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.799 1.065 -4.381 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.807 2.498 -4.387 1.00 0.00 H new ATOM 0 HG SER A 19 9.478 1.648 -6.532 1.00 0.00 H new ATOM 268 N LYS A 20 12.189 2.375 -2.578 1.00 0.00 N ATOM 269 CA LYS A 20 13.361 3.221 -2.393 1.00 0.00 C ATOM 270 C LYS A 20 14.624 2.373 -2.296 1.00 0.00 C ATOM 271 O LYS A 20 15.607 2.624 -2.995 1.00 0.00 O ATOM 272 CB LYS A 20 13.205 4.059 -1.129 1.00 0.00 C ATOM 273 CG LYS A 20 14.513 4.800 -0.831 1.00 0.00 C ATOM 274 CD LYS A 20 14.250 5.948 0.152 1.00 0.00 C ATOM 275 CE LYS A 20 13.859 7.212 -0.618 1.00 0.00 C ATOM 276 NZ LYS A 20 13.370 8.245 0.339 1.00 0.00 N ATOM 0 H LYS A 20 11.473 2.475 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 20 13.449 3.882 -3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.392 4.774 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.940 3.419 -0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.244 4.110 -0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.938 5.191 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.454 5.672 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.141 6.137 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.716 7.592 -1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.083 6.981 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.104 9.104 -0.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.541 7.880 0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.123 8.473 1.019 1.00 0.00 H new ATOM 290 N VAL A 21 14.590 1.367 -1.430 1.00 0.00 N ATOM 291 CA VAL A 21 15.738 0.486 -1.253 1.00 0.00 C ATOM 292 C VAL A 21 15.790 -0.550 -2.373 1.00 0.00 C ATOM 293 O VAL A 21 16.756 -1.305 -2.489 1.00 0.00 O ATOM 294 CB VAL A 21 15.654 -0.217 0.105 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.282 -0.876 0.260 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.748 -1.287 0.202 1.00 0.00 C ATOM 0 H VAL A 21 13.786 1.142 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 21 16.647 1.086 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 21 15.795 0.518 0.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.225 -1.375 1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.504 -0.115 0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.138 -1.608 -0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.685 -1.785 1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.611 -2.020 -0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.726 -0.818 0.099 1.00 0.00 H new ATOM 306 N MET A 22 14.747 -0.577 -3.196 1.00 0.00 N ATOM 307 CA MET A 22 14.687 -1.522 -4.306 1.00 0.00 C ATOM 308 C MET A 22 13.728 -1.024 -5.382 1.00 0.00 C ATOM 309 O MET A 22 12.657 -1.596 -5.579 1.00 0.00 O ATOM 310 CB MET A 22 14.224 -2.891 -3.803 1.00 0.00 C ATOM 311 CG MET A 22 12.899 -2.735 -3.048 1.00 0.00 C ATOM 312 SD MET A 22 11.639 -3.799 -3.797 1.00 0.00 S ATOM 313 CE MET A 22 12.069 -5.318 -2.914 1.00 0.00 C ATOM 0 H MET A 22 13.938 0.039 -3.117 1.00 0.00 H new ATOM 0 HA MET A 22 15.685 -1.611 -4.736 1.00 0.00 H new ATOM 0 HB2 MET A 22 14.099 -3.576 -4.642 1.00 0.00 H new ATOM 0 HB3 MET A 22 14.980 -3.325 -3.148 1.00 0.00 H new ATOM 0 HG2 MET A 22 13.034 -2.998 -1.999 1.00 0.00 H new ATOM 0 HG3 MET A 22 12.574 -1.695 -3.076 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.404 -6.122 -3.228 1.00 0.00 H new ATOM 0 HE2 MET A 22 13.100 -5.591 -3.140 1.00 0.00 H new ATOM 0 HE3 MET A 22 11.963 -5.158 -1.841 1.00 0.00 H new HETATM 323 N NH2 A 23 14.052 0.022 -6.093 1.00 0.00 N TER 326 NH2 A 23