USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 7 MET CE :methyl -175:sc= -0.0249 (180deg=-0.099) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.412 K(o=0.41,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.414 1.532 -4.870 1.00 0.00 N ATOM 11 CA CYS A 2 -7.652 1.317 -3.627 1.00 0.00 C ATOM 12 C CYS A 2 -8.377 1.888 -2.380 1.00 0.00 C ATOM 13 O CYS A 2 -8.735 3.075 -2.398 1.00 0.00 O ATOM 14 CB CYS A 2 -6.268 1.962 -3.788 1.00 0.00 C ATOM 15 SG CYS A 2 -5.155 1.785 -2.364 1.00 0.00 S ATOM 0 HA CYS A 2 -7.557 0.244 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.783 1.528 -4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.403 3.024 -3.992 1.00 0.00 H new ATOM 20 N PRO A 3 -8.585 1.096 -1.303 1.00 0.00 N ATOM 21 CA PRO A 3 -9.090 1.578 -0.016 1.00 0.00 C ATOM 22 C PRO A 3 -8.227 2.690 0.592 1.00 0.00 C ATOM 23 O PRO A 3 -7.016 2.737 0.376 1.00 0.00 O ATOM 24 CB PRO A 3 -9.121 0.355 0.910 1.00 0.00 C ATOM 25 CG PRO A 3 -9.285 -0.812 -0.057 1.00 0.00 C ATOM 26 CD PRO A 3 -8.468 -0.357 -1.264 1.00 0.00 C ATOM 0 HA PRO A 3 -10.076 2.023 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.204 0.269 1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.946 0.409 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.905 -1.743 0.363 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.330 -0.982 -0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.426 -0.662 -1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.847 -0.804 -2.183 1.00 0.00 H new ATOM 34 N ARG A 4 -8.841 3.548 1.417 1.00 0.00 N ATOM 35 CA ARG A 4 -8.190 4.679 2.106 1.00 0.00 C ATOM 36 C ARG A 4 -7.391 4.237 3.355 1.00 0.00 C ATOM 37 O ARG A 4 -7.409 4.894 4.399 1.00 0.00 O ATOM 38 CB ARG A 4 -9.236 5.766 2.425 1.00 0.00 C ATOM 39 CG ARG A 4 -9.890 6.343 1.159 1.00 0.00 C ATOM 40 CD ARG A 4 -10.855 7.482 1.513 1.00 0.00 C ATOM 41 NE ARG A 4 -11.479 8.046 0.302 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.350 9.048 0.262 1.00 0.00 C ATOM 43 NH1 ARG A 4 -12.760 9.661 1.355 1.00 0.00 N ATOM 44 NH2 ARG A 4 -12.827 9.454 -0.896 1.00 0.00 N ATOM 0 H ARG A 4 -9.835 3.475 1.633 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.447 5.106 1.432 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.008 5.345 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.759 6.572 2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.119 6.711 0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.428 5.556 0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.629 7.111 2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.317 8.265 2.047 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.217 7.627 -0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.407 9.369 2.266 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.430 10.427 1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.528 8.999 -1.759 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.496 10.223 -0.931 1.00 0.00 H new ATOM 58 N ILE A 5 -6.720 3.085 3.268 1.00 0.00 N ATOM 59 CA ILE A 5 -5.959 2.433 4.349 1.00 0.00 C ATOM 60 C ILE A 5 -4.459 2.700 4.143 1.00 0.00 C ATOM 61 O ILE A 5 -3.899 2.330 3.105 1.00 0.00 O ATOM 62 CB ILE A 5 -6.276 0.913 4.376 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.786 0.676 4.638 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.422 0.195 5.442 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.228 -0.790 4.538 1.00 0.00 C ATOM 0 H ILE A 5 -6.688 2.551 2.399 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.249 2.845 5.315 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.026 0.495 3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.032 1.049 5.632 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.362 1.265 3.925 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.661 -0.869 5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.365 0.330 5.212 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.636 0.616 6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.298 -0.862 4.736 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.018 -1.166 3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.683 -1.385 5.271 1.00 0.00 H new ATOM 77 N LEU A 6 -3.800 3.313 5.133 1.00 0.00 N ATOM 78 CA LEU A 6 -2.342 3.481 5.159 1.00 0.00 C ATOM 79 C LEU A 6 -1.681 2.186 5.662 1.00 0.00 C ATOM 80 O LEU A 6 -2.088 1.632 6.687 1.00 0.00 O ATOM 81 CB LEU A 6 -1.985 4.701 6.032 1.00 0.00 C ATOM 82 CG LEU A 6 -0.491 5.091 6.012 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.039 5.563 4.621 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.238 6.209 7.033 1.00 0.00 C ATOM 0 H LEU A 6 -4.269 3.711 5.947 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.961 3.670 4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.574 5.555 5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.279 4.493 7.061 1.00 0.00 H new ATOM 0 HG LEU A 6 0.086 4.203 6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.018 5.827 4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.192 4.762 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.622 6.435 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.817 6.483 7.018 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.843 7.079 6.777 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.508 5.860 8.030 1.00 0.00 H new ATOM 96 N MET A 7 -0.659 1.706 4.945 1.00 0.00 N ATOM 97 CA MET A 7 -0.019 0.401 5.171 1.00 0.00 C ATOM 98 C MET A 7 1.377 0.379 4.538 1.00 0.00 C ATOM 99 O MET A 7 1.531 0.832 3.404 1.00 0.00 O ATOM 100 CB MET A 7 -0.931 -0.692 4.575 1.00 0.00 C ATOM 101 CG MET A 7 -0.432 -2.120 4.828 1.00 0.00 C ATOM 102 SD MET A 7 -1.501 -3.418 4.146 1.00 0.00 S ATOM 103 CE MET A 7 -2.916 -3.301 5.273 1.00 0.00 C ATOM 0 H MET A 7 -0.242 2.225 4.172 1.00 0.00 H new ATOM 0 HA MET A 7 0.110 0.217 6.238 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.931 -0.587 4.995 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.019 -0.533 3.500 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.565 -2.225 4.400 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.335 -2.273 5.903 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.628 -4.094 5.046 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.571 -3.406 6.302 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.400 -2.332 5.150 1.00 0.00 H new ATOM 113 N ARG A 8 2.389 -0.135 5.247 1.00 0.00 N ATOM 114 CA ARG A 8 3.754 -0.299 4.718 1.00 0.00 C ATOM 115 C ARG A 8 3.847 -1.458 3.713 1.00 0.00 C ATOM 116 O ARG A 8 3.095 -2.431 3.797 1.00 0.00 O ATOM 117 CB ARG A 8 4.752 -0.528 5.868 1.00 0.00 C ATOM 118 CG ARG A 8 5.144 0.745 6.637 1.00 0.00 C ATOM 119 CD ARG A 8 5.987 1.694 5.773 1.00 0.00 C ATOM 120 NE ARG A 8 6.646 2.730 6.585 1.00 0.00 N ATOM 121 CZ ARG A 8 7.451 3.679 6.121 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.721 3.788 4.836 1.00 0.00 N ATOM 123 NH2 ARG A 8 7.998 4.542 6.951 1.00 0.00 N ATOM 0 H ARG A 8 2.286 -0.452 6.211 1.00 0.00 H new ATOM 0 HA ARG A 8 4.008 0.622 4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.321 -1.242 6.569 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.655 -0.985 5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.243 1.260 6.971 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.705 0.472 7.531 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.741 1.121 5.233 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.350 2.168 5.026 1.00 0.00 H new ATOM 0 HE ARG A 8 6.469 2.718 7.590 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.308 3.134 4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.343 4.526 4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.804 4.482 7.950 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.616 5.271 6.595 1.00 0.00 H new ATOM 137 N CYS A 9 4.810 -1.377 2.791 1.00 0.00 N ATOM 138 CA CYS A 9 5.011 -2.355 1.710 1.00 0.00 C ATOM 139 C CYS A 9 6.439 -2.360 1.138 1.00 0.00 C ATOM 140 O CYS A 9 7.196 -1.394 1.259 1.00 0.00 O ATOM 141 CB CYS A 9 3.994 -2.063 0.596 1.00 0.00 C ATOM 142 SG CYS A 9 4.177 -0.426 -0.160 1.00 0.00 S ATOM 0 H CYS A 9 5.488 -0.615 2.772 1.00 0.00 H new ATOM 0 HA CYS A 9 4.860 -3.348 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.092 -2.823 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.987 -2.153 1.005 1.00 0.00 H new ATOM 147 N LYS A 10 6.780 -3.468 0.478 1.00 0.00 N ATOM 148 CA LYS A 10 7.978 -3.663 -0.353 1.00 0.00 C ATOM 149 C LYS A 10 7.593 -3.942 -1.826 1.00 0.00 C ATOM 150 O LYS A 10 8.365 -3.637 -2.739 1.00 0.00 O ATOM 151 CB LYS A 10 8.776 -4.830 0.267 1.00 0.00 C ATOM 152 CG LYS A 10 10.123 -5.149 -0.408 1.00 0.00 C ATOM 153 CD LYS A 10 11.138 -3.993 -0.442 1.00 0.00 C ATOM 154 CE LYS A 10 11.491 -3.493 0.967 1.00 0.00 C ATOM 155 NZ LYS A 10 12.543 -2.441 0.930 1.00 0.00 N ATOM 0 H LYS A 10 6.196 -4.304 0.508 1.00 0.00 H new ATOM 0 HA LYS A 10 8.591 -2.762 -0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.961 -4.602 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.155 -5.726 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.578 -5.993 0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.929 -5.470 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.046 -4.323 -0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.729 -3.169 -1.027 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.596 -3.096 1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.835 -4.330 1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.755 -2.128 1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.405 -2.827 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.205 -1.632 0.371 1.00 0.00 H new ATOM 169 N GLN A 11 6.393 -4.482 -2.059 1.00 0.00 N ATOM 170 CA GLN A 11 5.816 -4.796 -3.369 1.00 0.00 C ATOM 171 C GLN A 11 4.296 -4.547 -3.362 1.00 0.00 C ATOM 172 O GLN A 11 3.661 -4.528 -2.310 1.00 0.00 O ATOM 173 CB GLN A 11 6.144 -6.257 -3.749 1.00 0.00 C ATOM 174 CG GLN A 11 5.675 -7.285 -2.698 1.00 0.00 C ATOM 175 CD GLN A 11 5.915 -8.748 -3.076 1.00 0.00 C ATOM 176 OE1 GLN A 11 6.391 -9.098 -4.151 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.587 -9.668 -2.190 1.00 0.00 N ATOM 0 H GLN A 11 5.763 -4.725 -1.295 1.00 0.00 H new ATOM 0 HA GLN A 11 6.255 -4.140 -4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.677 -6.489 -4.706 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.221 -6.355 -3.887 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.186 -7.080 -1.757 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.609 -7.141 -2.520 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.190 -9.392 -1.292 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.730 -10.655 -2.403 1.00 0.00 H new ATOM 186 N ASP A 12 3.693 -4.386 -4.544 1.00 0.00 N ATOM 187 CA ASP A 12 2.247 -4.139 -4.714 1.00 0.00 C ATOM 188 C ASP A 12 1.388 -5.307 -4.190 1.00 0.00 C ATOM 189 O ASP A 12 0.250 -5.110 -3.766 1.00 0.00 O ATOM 190 CB ASP A 12 1.943 -3.926 -6.209 1.00 0.00 C ATOM 191 CG ASP A 12 2.921 -2.968 -6.908 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.798 -1.736 -6.725 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.816 -3.459 -7.638 1.00 0.00 O ATOM 0 H ASP A 12 4.200 -4.423 -5.428 1.00 0.00 H new ATOM 0 HA ASP A 12 1.994 -3.252 -4.133 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.968 -4.890 -6.717 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.930 -3.537 -6.313 1.00 0.00 H new ATOM 198 N SER A 13 1.944 -6.521 -4.181 1.00 0.00 N ATOM 199 CA SER A 13 1.317 -7.731 -3.630 1.00 0.00 C ATOM 200 C SER A 13 1.159 -7.700 -2.093 1.00 0.00 C ATOM 201 O SER A 13 0.423 -8.522 -1.540 1.00 0.00 O ATOM 202 CB SER A 13 2.135 -8.972 -4.029 1.00 0.00 C ATOM 203 OG SER A 13 2.358 -9.040 -5.433 1.00 0.00 O ATOM 0 H SER A 13 2.871 -6.697 -4.568 1.00 0.00 H new ATOM 0 HA SER A 13 0.313 -7.774 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.094 -8.955 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.612 -9.871 -3.702 1.00 0.00 H new ATOM 0 HG SER A 13 2.882 -9.841 -5.643 1.00 0.00 H new ATOM 209 N ASP A 14 1.815 -6.763 -1.393 1.00 0.00 N ATOM 210 CA ASP A 14 1.602 -6.522 0.045 1.00 0.00 C ATOM 211 C ASP A 14 0.349 -5.660 0.305 1.00 0.00 C ATOM 212 O ASP A 14 -0.205 -5.683 1.406 1.00 0.00 O ATOM 213 CB ASP A 14 2.815 -5.801 0.659 1.00 0.00 C ATOM 214 CG ASP A 14 4.168 -6.501 0.458 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.244 -7.752 0.536 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.169 -5.770 0.273 1.00 0.00 O ATOM 0 H ASP A 14 2.513 -6.146 -1.809 1.00 0.00 H new ATOM 0 HA ASP A 14 1.465 -7.500 0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.876 -4.800 0.232 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.642 -5.681 1.729 1.00 0.00 H new ATOM 221 N CYS A 15 -0.083 -4.888 -0.698 1.00 0.00 N ATOM 222 CA CYS A 15 -1.151 -3.893 -0.602 1.00 0.00 C ATOM 223 C CYS A 15 -2.561 -4.476 -0.824 1.00 0.00 C ATOM 224 O CYS A 15 -2.730 -5.614 -1.278 1.00 0.00 O ATOM 225 CB CYS A 15 -0.834 -2.753 -1.587 1.00 0.00 C ATOM 226 SG CYS A 15 0.713 -1.877 -1.236 1.00 0.00 S ATOM 0 H CYS A 15 0.319 -4.943 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.177 -3.511 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.786 -3.163 -2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.655 -2.037 -1.573 1.00 0.00 H new ATOM 231 N LEU A 16 -3.586 -3.675 -0.500 1.00 0.00 N ATOM 232 CA LEU A 16 -4.999 -4.016 -0.708 1.00 0.00 C ATOM 233 C LEU A 16 -5.357 -4.017 -2.211 1.00 0.00 C ATOM 234 O LEU A 16 -4.564 -3.605 -3.063 1.00 0.00 O ATOM 235 CB LEU A 16 -5.913 -3.060 0.100 1.00 0.00 C ATOM 236 CG LEU A 16 -5.730 -2.954 1.633 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.592 -4.324 2.310 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.574 -2.030 2.051 1.00 0.00 C ATOM 0 H LEU A 16 -3.453 -2.756 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.167 -5.028 -0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.789 -2.060 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.945 -3.357 -0.087 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.653 -2.494 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.466 -4.188 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.488 -4.915 2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.723 -4.844 1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.504 -2.003 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.639 -2.407 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.758 -1.024 1.675 1.00 0.00 H new ATOM 250 N ALA A 17 -6.567 -4.469 -2.552 1.00 0.00 N ATOM 251 CA ALA A 17 -7.038 -4.548 -3.938 1.00 0.00 C ATOM 252 C ALA A 17 -7.051 -3.181 -4.645 1.00 0.00 C ATOM 253 O ALA A 17 -7.498 -2.178 -4.081 1.00 0.00 O ATOM 254 CB ALA A 17 -8.438 -5.154 -3.947 1.00 0.00 C ATOM 0 H ALA A 17 -7.252 -4.793 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.340 -5.176 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.800 -5.218 -4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.405 -6.152 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.110 -4.525 -3.364 1.00 0.00 H new ATOM 260 N GLY A 18 -6.559 -3.144 -5.887 1.00 0.00 N ATOM 261 CA GLY A 18 -6.460 -1.931 -6.713 1.00 0.00 C ATOM 262 C GLY A 18 -5.324 -0.984 -6.309 1.00 0.00 C ATOM 263 O GLY A 18 -5.050 -0.028 -7.035 1.00 0.00 O ATOM 0 H GLY A 18 -6.209 -3.977 -6.360 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.320 -2.224 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.405 -1.390 -6.659 1.00 0.00 H new ATOM 267 N CYS A 19 -4.661 -1.227 -5.172 1.00 0.00 N ATOM 268 CA CYS A 19 -3.538 -0.404 -4.694 1.00 0.00 C ATOM 269 C CYS A 19 -2.196 -0.735 -5.370 1.00 0.00 C ATOM 270 O CYS A 19 -2.003 -1.828 -5.909 1.00 0.00 O ATOM 271 CB CYS A 19 -3.378 -0.575 -3.180 1.00 0.00 C ATOM 272 SG CYS A 19 -4.842 -0.217 -2.173 1.00 0.00 S ATOM 0 H CYS A 19 -4.888 -2.005 -4.552 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.786 0.625 -4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.069 -1.601 -2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.567 0.072 -2.846 1.00 0.00 H new ATOM 277 N VAL A 20 -1.251 0.201 -5.276 1.00 0.00 N ATOM 278 CA VAL A 20 0.170 0.042 -5.627 1.00 0.00 C ATOM 279 C VAL A 20 1.051 0.350 -4.415 1.00 0.00 C ATOM 280 O VAL A 20 0.660 1.116 -3.536 1.00 0.00 O ATOM 281 CB VAL A 20 0.613 0.942 -6.805 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.057 0.482 -8.112 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.343 2.443 -6.596 1.00 0.00 C ATOM 0 H VAL A 20 -1.461 1.140 -4.936 1.00 0.00 H new ATOM 0 HA VAL A 20 0.290 -0.995 -5.940 1.00 0.00 H new ATOM 0 HB VAL A 20 1.695 0.828 -6.863 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.264 1.125 -8.931 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.229 -0.548 -8.325 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.140 0.543 -8.007 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.684 2.999 -7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.726 2.605 -6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.879 2.790 -5.713 1.00 0.00 H new ATOM 293 N CYS A 21 2.255 -0.220 -4.382 1.00 0.00 N ATOM 294 CA CYS A 21 3.291 0.143 -3.417 1.00 0.00 C ATOM 295 C CYS A 21 4.132 1.305 -3.973 1.00 0.00 C ATOM 296 O CYS A 21 4.962 1.121 -4.870 1.00 0.00 O ATOM 297 CB CYS A 21 4.146 -1.083 -3.083 1.00 0.00 C ATOM 298 SG CYS A 21 5.360 -0.763 -1.780 1.00 0.00 S ATOM 0 H CYS A 21 2.541 -0.953 -5.031 1.00 0.00 H new ATOM 0 HA CYS A 21 2.833 0.482 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.495 -1.900 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.665 -1.413 -3.983 1.00 0.00 H new ATOM 303 N GLY A 22 3.890 2.515 -3.458 1.00 0.00 N ATOM 304 CA GLY A 22 4.572 3.750 -3.872 1.00 0.00 C ATOM 305 C GLY A 22 6.045 3.832 -3.423 1.00 0.00 C ATOM 306 O GLY A 22 6.482 3.037 -2.583 1.00 0.00 O ATOM 0 H GLY A 22 3.198 2.669 -2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.529 3.831 -4.958 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.031 4.605 -3.467 1.00 0.00 H new ATOM 310 N PRO A 23 6.815 4.808 -3.952 1.00 0.00 N ATOM 311 CA PRO A 23 8.247 4.969 -3.672 1.00 0.00 C ATOM 312 C PRO A 23 8.537 5.420 -2.230 1.00 0.00 C ATOM 313 O PRO A 23 9.645 5.217 -1.737 1.00 0.00 O ATOM 314 CB PRO A 23 8.740 5.999 -4.694 1.00 0.00 C ATOM 315 CG PRO A 23 7.502 6.851 -4.969 1.00 0.00 C ATOM 316 CD PRO A 23 6.369 5.828 -4.893 1.00 0.00 C ATOM 0 HA PRO A 23 8.766 4.015 -3.761 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.559 6.598 -4.296 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.107 5.520 -5.602 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.383 7.643 -4.230 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.549 7.331 -5.946 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.444 6.294 -4.554 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.168 5.395 -5.873 1.00 0.00 H new ATOM 324 N ASN A 24 7.540 5.979 -1.532 1.00 0.00 N ATOM 325 CA ASN A 24 7.584 6.275 -0.093 1.00 0.00 C ATOM 326 C ASN A 24 7.574 5.022 0.816 1.00 0.00 C ATOM 327 O ASN A 24 7.759 5.144 2.030 1.00 0.00 O ATOM 328 CB ASN A 24 6.416 7.219 0.255 1.00 0.00 C ATOM 329 CG ASN A 24 5.015 6.658 -0.004 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.827 5.542 -0.473 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.985 7.427 0.296 1.00 0.00 N ATOM 0 H ASN A 24 6.655 6.246 -1.964 1.00 0.00 H new ATOM 0 HA ASN A 24 8.542 6.756 0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.491 7.489 1.308 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.532 8.139 -0.319 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.035 7.092 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.139 8.357 0.687 1.00 0.00 H new ATOM 338 N GLY A 25 7.340 3.824 0.258 1.00 0.00 N ATOM 339 CA GLY A 25 7.253 2.555 0.992 1.00 0.00 C ATOM 340 C GLY A 25 5.886 2.299 1.637 1.00 0.00 C ATOM 341 O GLY A 25 5.785 1.418 2.491 1.00 0.00 O ATOM 0 H GLY A 25 7.202 3.710 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.480 1.736 0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.017 2.544 1.769 1.00 0.00 H new ATOM 345 N PHE A 26 4.853 3.061 1.258 1.00 0.00 N ATOM 346 CA PHE A 26 3.460 2.851 1.662 1.00 0.00 C ATOM 347 C PHE A 26 2.560 2.491 0.465 1.00 0.00 C ATOM 348 O PHE A 26 2.815 2.864 -0.683 1.00 0.00 O ATOM 349 CB PHE A 26 2.905 4.114 2.339 1.00 0.00 C ATOM 350 CG PHE A 26 3.499 4.458 3.692 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.999 3.840 4.854 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.491 5.451 3.803 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.473 4.224 6.121 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.965 5.836 5.069 1.00 0.00 C ATOM 355 CZ PHE A 26 4.451 5.228 6.229 1.00 0.00 C ATOM 0 H PHE A 26 4.969 3.866 0.642 1.00 0.00 H new ATOM 0 HA PHE A 26 3.454 2.015 2.362 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.062 4.960 1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.828 3.996 2.456 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.248 3.068 4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.888 5.918 2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.086 3.748 7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.725 6.599 5.151 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.808 5.532 7.202 1.00 0.00 H new ATOM 365 N CYS A 27 1.457 1.800 0.752 1.00 0.00 N ATOM 366 CA CYS A 27 0.381 1.510 -0.196 1.00 0.00 C ATOM 367 C CYS A 27 -0.477 2.750 -0.515 1.00 0.00 C ATOM 368 O CYS A 27 -0.724 3.594 0.354 1.00 0.00 O ATOM 369 CB CYS A 27 -0.495 0.393 0.378 1.00 0.00 C ATOM 370 SG CYS A 27 0.390 -1.164 0.646 1.00 0.00 S ATOM 0 H CYS A 27 1.282 1.414 1.680 1.00 0.00 H new ATOM 0 HA CYS A 27 0.834 1.195 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.919 0.727 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.330 0.214 -0.300 1.00 0.00 H new ATOM 375 N GLY A 28 -0.966 2.830 -1.756 1.00 0.00 N ATOM 376 CA GLY A 28 -1.887 3.862 -2.257 1.00 0.00 C ATOM 377 C GLY A 28 -2.238 3.691 -3.736 1.00 0.00 C ATOM 378 O GLY A 28 -2.176 2.546 -4.237 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.571 4.712 -4.377 1.00 0.00 O ATOM 0 H GLY A 28 -0.721 2.148 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.804 3.838 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.438 4.844 -2.108 1.00 0.00 H new