USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -138:sc= 0.717 (180deg=0.0473) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= 1.21 (180deg=1.14) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.28 K(o=0.28,f=-3.7!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.562 0.560 -0.634 1.00 0.00 N ATOM 2 CA SER A 1 3.085 1.891 -1.046 1.00 0.00 C ATOM 3 C SER A 1 2.696 1.955 -2.530 1.00 0.00 C ATOM 4 O SER A 1 3.539 1.734 -3.405 1.00 0.00 O ATOM 5 CB SER A 1 4.159 2.946 -0.763 1.00 0.00 C ATOM 6 OG SER A 1 4.448 2.988 0.624 1.00 0.00 O ATOM 0 H1 SER A 1 3.161 0.320 0.295 1.00 0.00 H new ATOM 0 HA SER A 1 2.187 2.093 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.064 2.714 -1.324 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.817 3.924 -1.101 1.00 0.00 H new ATOM 0 HG SER A 1 5.137 3.664 0.794 1.00 0.00 H new ATOM 12 N GLY A 2 1.433 2.291 -2.818 1.00 0.00 N ATOM 13 CA GLY A 2 0.929 2.539 -4.177 1.00 0.00 C ATOM 14 C GLY A 2 0.698 4.028 -4.436 1.00 0.00 C ATOM 15 O GLY A 2 1.311 4.605 -5.336 1.00 0.00 O ATOM 0 H GLY A 2 0.717 2.401 -2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.641 2.150 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.005 1.996 -4.323 1.00 0.00 H new ATOM 19 N SER A 3 -0.158 4.662 -3.628 1.00 0.00 N ATOM 20 CA SER A 3 -0.424 6.110 -3.692 1.00 0.00 C ATOM 21 C SER A 3 0.750 6.968 -3.187 1.00 0.00 C ATOM 22 O SER A 3 0.882 8.121 -3.596 1.00 0.00 O ATOM 23 CB SER A 3 -1.678 6.461 -2.884 1.00 0.00 C ATOM 24 OG SER A 3 -2.805 5.738 -3.366 1.00 0.00 O ATOM 0 H SER A 3 -0.693 4.183 -2.903 1.00 0.00 H new ATOM 0 HA SER A 3 -0.571 6.340 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.515 6.230 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.871 7.532 -2.950 1.00 0.00 H new ATOM 0 HG SER A 3 -3.596 5.974 -2.837 1.00 0.00 H new ATOM 30 N ASP A 4 1.608 6.406 -2.321 1.00 0.00 N ATOM 31 CA ASP A 4 2.852 6.944 -1.727 1.00 0.00 C ATOM 32 C ASP A 4 2.730 8.219 -0.853 1.00 0.00 C ATOM 33 O ASP A 4 3.501 8.390 0.093 1.00 0.00 O ATOM 34 CB ASP A 4 3.918 7.094 -2.827 1.00 0.00 C ATOM 35 CG ASP A 4 5.315 7.385 -2.256 1.00 0.00 C ATOM 36 OD1 ASP A 4 5.930 6.464 -1.666 1.00 0.00 O ATOM 37 OD2 ASP A 4 5.817 8.522 -2.425 1.00 0.00 O ATOM 0 H ASP A 4 1.432 5.461 -1.980 1.00 0.00 H new ATOM 0 HA ASP A 4 3.155 6.201 -0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.954 6.180 -3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.629 7.900 -3.501 1.00 0.00 H new ATOM 42 N GLY A 5 1.736 9.077 -1.094 1.00 0.00 N ATOM 43 CA GLY A 5 1.450 10.309 -0.345 1.00 0.00 C ATOM 44 C GLY A 5 0.599 10.123 0.923 1.00 0.00 C ATOM 45 O GLY A 5 0.149 11.115 1.504 1.00 0.00 O ATOM 0 H GLY A 5 1.074 8.926 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.396 10.772 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.938 11.007 -1.007 1.00 0.00 H new ATOM 49 N GLY A 6 0.348 8.879 1.344 1.00 0.00 N ATOM 50 CA GLY A 6 -0.480 8.511 2.501 1.00 0.00 C ATOM 51 C GLY A 6 0.066 7.323 3.304 1.00 0.00 C ATOM 52 O GLY A 6 1.182 6.850 3.076 1.00 0.00 O ATOM 0 H GLY A 6 0.733 8.064 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.568 9.374 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.485 8.271 2.154 1.00 0.00 H new ATOM 56 N VAL A 7 -0.699 6.892 4.311 1.00 0.00 N ATOM 57 CA VAL A 7 -0.314 5.870 5.304 1.00 0.00 C ATOM 58 C VAL A 7 -0.185 4.470 4.686 1.00 0.00 C ATOM 59 O VAL A 7 -1.188 3.810 4.397 1.00 0.00 O ATOM 60 CB VAL A 7 -1.300 5.850 6.496 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.872 4.842 7.574 1.00 0.00 C ATOM 62 CG2 VAL A 7 -1.388 7.224 7.175 1.00 0.00 C ATOM 0 H VAL A 7 -1.639 7.255 4.468 1.00 0.00 H new ATOM 0 HA VAL A 7 0.672 6.151 5.673 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.265 5.567 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.590 4.859 8.394 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.836 3.841 7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.115 5.110 7.951 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.089 7.174 8.008 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.404 7.510 7.546 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.733 7.965 6.454 1.00 0.00 H new ATOM 72 N CYS A 8 1.053 4.008 4.494 1.00 0.00 N ATOM 73 CA CYS A 8 1.385 2.624 4.152 1.00 0.00 C ATOM 74 C CYS A 8 2.676 2.165 4.871 1.00 0.00 C ATOM 75 O CYS A 8 3.767 2.616 4.502 1.00 0.00 O ATOM 76 CB CYS A 8 1.504 2.426 2.633 1.00 0.00 C ATOM 77 SG CYS A 8 1.876 0.704 2.234 1.00 0.00 S ATOM 0 H CYS A 8 1.876 4.605 4.575 1.00 0.00 H new ATOM 0 HA CYS A 8 0.562 2.000 4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.573 2.722 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.288 3.072 2.238 1.00 0.00 H new ATOM 82 N PRO A 9 2.602 1.285 5.893 1.00 0.00 N ATOM 83 CA PRO A 9 3.775 0.650 6.488 1.00 0.00 C ATOM 84 C PRO A 9 4.377 -0.385 5.519 1.00 0.00 C ATOM 85 O PRO A 9 3.758 -1.406 5.208 1.00 0.00 O ATOM 86 CB PRO A 9 3.282 0.029 7.799 1.00 0.00 C ATOM 87 CG PRO A 9 1.820 -0.304 7.509 1.00 0.00 C ATOM 88 CD PRO A 9 1.387 0.788 6.529 1.00 0.00 C ATOM 0 HA PRO A 9 4.581 1.356 6.687 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.852 -0.862 8.060 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.377 0.724 8.633 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.714 -1.298 7.074 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.218 -0.288 8.417 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.696 0.390 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.866 1.591 7.050 1.00 0.00 H new ATOM 96 N LYS A 10 5.584 -0.117 5.011 1.00 0.00 N ATOM 97 CA LYS A 10 6.327 -0.997 4.090 1.00 0.00 C ATOM 98 C LYS A 10 6.982 -2.171 4.838 1.00 0.00 C ATOM 99 O LYS A 10 8.156 -2.102 5.210 1.00 0.00 O ATOM 100 CB LYS A 10 7.354 -0.168 3.294 1.00 0.00 C ATOM 101 CG LYS A 10 6.677 0.815 2.323 1.00 0.00 C ATOM 102 CD LYS A 10 7.694 1.651 1.529 1.00 0.00 C ATOM 103 CE LYS A 10 8.408 2.672 2.422 1.00 0.00 C ATOM 104 NZ LYS A 10 9.345 3.523 1.642 1.00 0.00 N ATOM 0 H LYS A 10 6.089 0.741 5.232 1.00 0.00 H new ATOM 0 HA LYS A 10 5.626 -1.440 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.987 0.386 3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.005 -0.839 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.047 0.259 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.022 1.482 2.884 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.430 0.990 1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.184 2.171 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.669 3.303 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.957 2.150 3.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.810 4.201 2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.065 2.923 1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.817 4.040 0.911 1.00 0.00 H new ATOM 118 N ILE A 11 6.222 -3.248 5.055 1.00 0.00 N ATOM 119 CA ILE A 11 6.679 -4.518 5.656 1.00 0.00 C ATOM 120 C ILE A 11 6.321 -5.728 4.775 1.00 0.00 C ATOM 121 O ILE A 11 5.493 -5.628 3.868 1.00 0.00 O ATOM 122 CB ILE A 11 6.185 -4.690 7.120 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.726 -5.175 7.302 1.00 0.00 C ATOM 124 CG2 ILE A 11 6.466 -3.444 7.978 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.616 -4.276 6.744 1.00 0.00 C ATOM 0 H ILE A 11 5.232 -3.267 4.810 1.00 0.00 H new ATOM 0 HA ILE A 11 7.767 -4.471 5.704 1.00 0.00 H new ATOM 0 HB ILE A 11 6.790 -5.520 7.485 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.635 -6.155 6.834 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.546 -5.313 8.368 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.103 -3.611 8.992 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.539 -3.254 8.003 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.955 -2.583 7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.646 -4.733 6.939 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.661 -3.300 7.227 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.751 -4.156 5.669 1.00 0.00 H new ATOM 137 N LEU A 12 6.919 -6.893 5.055 1.00 0.00 N ATOM 138 CA LEU A 12 6.719 -8.160 4.329 1.00 0.00 C ATOM 139 C LEU A 12 5.394 -8.870 4.696 1.00 0.00 C ATOM 140 O LEU A 12 5.353 -10.075 4.957 1.00 0.00 O ATOM 141 CB LEU A 12 7.956 -9.064 4.526 1.00 0.00 C ATOM 142 CG LEU A 12 9.272 -8.504 3.949 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.421 -9.456 4.284 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.221 -8.344 2.426 1.00 0.00 C ATOM 0 H LEU A 12 7.583 -6.986 5.824 1.00 0.00 H new ATOM 0 HA LEU A 12 6.620 -7.932 3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.091 -9.241 5.593 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.757 -10.031 4.065 1.00 0.00 H new ATOM 0 HG LEU A 12 9.423 -7.521 4.396 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.352 -9.061 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.510 -9.552 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.221 -10.435 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.171 -7.947 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.037 -9.314 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.418 -7.657 2.159 1.00 0.00 H new ATOM 156 N LYS A 13 4.284 -8.125 4.680 1.00 0.00 N ATOM 157 CA LYS A 13 2.907 -8.630 4.794 1.00 0.00 C ATOM 158 C LYS A 13 2.452 -9.232 3.457 1.00 0.00 C ATOM 159 O LYS A 13 2.175 -8.491 2.512 1.00 0.00 O ATOM 160 CB LYS A 13 1.998 -7.478 5.261 1.00 0.00 C ATOM 161 CG LYS A 13 0.599 -7.968 5.663 1.00 0.00 C ATOM 162 CD LYS A 13 -0.274 -6.797 6.141 1.00 0.00 C ATOM 163 CE LYS A 13 -1.507 -7.273 6.922 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.439 -8.073 6.088 1.00 0.00 N ATOM 0 H LYS A 13 4.319 -7.110 4.583 1.00 0.00 H new ATOM 0 HA LYS A 13 2.850 -9.430 5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.461 -6.973 6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.908 -6.742 4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.123 -8.459 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.683 -8.712 6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.321 -6.137 6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.595 -6.211 5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.184 -7.871 7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.035 -6.408 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.161 -8.509 6.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.901 -7.454 5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.909 -8.817 5.592 1.00 0.00 H new ATOM 178 N LYS A 14 2.419 -10.565 3.343 1.00 0.00 N ATOM 179 CA LYS A 14 1.916 -11.278 2.156 1.00 0.00 C ATOM 180 C LYS A 14 0.445 -10.952 1.895 1.00 0.00 C ATOM 181 O LYS A 14 -0.348 -10.805 2.828 1.00 0.00 O ATOM 182 CB LYS A 14 2.083 -12.800 2.308 1.00 0.00 C ATOM 183 CG LYS A 14 3.556 -13.230 2.246 1.00 0.00 C ATOM 184 CD LYS A 14 3.748 -14.751 2.287 1.00 0.00 C ATOM 185 CE LYS A 14 3.359 -15.346 3.648 1.00 0.00 C ATOM 186 NZ LYS A 14 3.605 -16.811 3.691 1.00 0.00 N ATOM 0 H LYS A 14 2.745 -11.190 4.081 1.00 0.00 H new ATOM 0 HA LYS A 14 2.509 -10.940 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.653 -13.118 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.525 -13.306 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.003 -12.839 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.094 -12.781 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.146 -15.213 1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.789 -14.990 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.930 -14.857 4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.306 -15.147 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.332 -17.182 4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.041 -17.280 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.615 -16.998 3.526 1.00 0.00 H new ATOM 200 N CYS A 15 0.088 -10.882 0.618 1.00 0.00 N ATOM 201 CA CYS A 15 -1.288 -10.639 0.158 1.00 0.00 C ATOM 202 C CYS A 15 -1.684 -11.403 -1.123 1.00 0.00 C ATOM 203 O CYS A 15 -0.862 -12.025 -1.801 1.00 0.00 O ATOM 204 CB CYS A 15 -1.467 -9.129 -0.031 1.00 0.00 C ATOM 205 SG CYS A 15 -0.371 -8.432 -1.290 1.00 0.00 S ATOM 0 H CYS A 15 0.754 -10.994 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.959 -11.028 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.502 -8.924 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.284 -8.627 0.919 1.00 0.00 H new ATOM 210 N ARG A 16 -2.979 -11.320 -1.448 1.00 0.00 N ATOM 211 CA ARG A 16 -3.656 -11.821 -2.656 1.00 0.00 C ATOM 212 C ARG A 16 -4.385 -10.694 -3.409 1.00 0.00 C ATOM 213 O ARG A 16 -4.547 -10.780 -4.627 1.00 0.00 O ATOM 214 CB ARG A 16 -4.701 -12.901 -2.294 1.00 0.00 C ATOM 215 CG ARG A 16 -4.232 -14.108 -1.453 1.00 0.00 C ATOM 216 CD ARG A 16 -3.997 -13.854 0.048 1.00 0.00 C ATOM 217 NE ARG A 16 -5.077 -13.069 0.682 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.166 -13.505 1.285 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.466 -14.771 1.364 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.994 -12.658 1.820 1.00 0.00 N ATOM 0 H ARG A 16 -3.640 -10.862 -0.820 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.878 -12.242 -3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.513 -12.413 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.121 -13.284 -3.224 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.973 -14.901 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.304 -14.484 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.903 -14.811 0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.051 -13.328 0.177 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.965 -12.056 0.649 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.848 -15.468 0.950 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.319 -15.064 1.840 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.801 -11.657 1.773 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.837 -12.994 2.287 1.00 0.00 H new ATOM 234 N ARG A 17 -4.829 -9.655 -2.686 1.00 0.00 N ATOM 235 CA ARG A 17 -5.639 -8.516 -3.169 1.00 0.00 C ATOM 236 C ARG A 17 -5.316 -7.240 -2.398 1.00 0.00 C ATOM 237 O ARG A 17 -4.789 -7.303 -1.292 1.00 0.00 O ATOM 238 CB ARG A 17 -7.138 -8.867 -3.056 1.00 0.00 C ATOM 239 CG ARG A 17 -7.581 -9.277 -1.635 1.00 0.00 C ATOM 240 CD ARG A 17 -9.085 -9.572 -1.552 1.00 0.00 C ATOM 241 NE ARG A 17 -9.487 -10.710 -2.407 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.331 -12.001 -2.171 1.00 0.00 C ATOM 243 NH1 ARG A 17 -8.771 -12.454 -1.086 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.741 -12.879 -3.041 1.00 0.00 N ATOM 0 H ARG A 17 -4.623 -9.579 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.395 -8.330 -4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.727 -8.007 -3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.363 -9.681 -3.745 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.023 -10.160 -1.324 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.331 -8.479 -0.935 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.353 -9.786 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.643 -8.684 -1.849 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.941 -10.468 -3.288 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.432 -11.804 -0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.671 -13.459 -0.945 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.184 -12.571 -3.907 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.619 -13.875 -2.857 1.00 0.00 H new ATOM 258 N ASP A 18 -5.667 -6.072 -2.932 1.00 0.00 N ATOM 259 CA ASP A 18 -5.352 -4.776 -2.299 1.00 0.00 C ATOM 260 C ASP A 18 -6.080 -4.582 -0.952 1.00 0.00 C ATOM 261 O ASP A 18 -5.610 -3.843 -0.085 1.00 0.00 O ATOM 262 CB ASP A 18 -5.689 -3.618 -3.249 1.00 0.00 C ATOM 263 CG ASP A 18 -5.017 -3.775 -4.619 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.777 -3.624 -4.691 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.726 -4.060 -5.614 1.00 0.00 O ATOM 0 H ASP A 18 -6.176 -5.988 -3.812 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.282 -4.778 -2.092 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.770 -3.562 -3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.374 -2.677 -2.798 1.00 0.00 H new ATOM 270 N SER A 19 -7.191 -5.298 -0.752 1.00 0.00 N ATOM 271 CA SER A 19 -7.984 -5.326 0.489 1.00 0.00 C ATOM 272 C SER A 19 -7.236 -5.955 1.675 1.00 0.00 C ATOM 273 O SER A 19 -7.609 -5.747 2.830 1.00 0.00 O ATOM 274 CB SER A 19 -9.283 -6.117 0.270 1.00 0.00 C ATOM 275 OG SER A 19 -9.964 -5.702 -0.906 1.00 0.00 O ATOM 0 H SER A 19 -7.581 -5.900 -1.477 1.00 0.00 H new ATOM 0 HA SER A 19 -8.191 -4.284 0.734 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.053 -7.180 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.937 -5.988 1.133 1.00 0.00 H new ATOM 0 HG SER A 19 -10.784 -6.229 -1.012 1.00 0.00 H new ATOM 281 N ASP A 20 -6.166 -6.710 1.402 1.00 0.00 N ATOM 282 CA ASP A 20 -5.263 -7.289 2.406 1.00 0.00 C ATOM 283 C ASP A 20 -4.309 -6.259 3.042 1.00 0.00 C ATOM 284 O ASP A 20 -3.637 -6.580 4.025 1.00 0.00 O ATOM 285 CB ASP A 20 -4.419 -8.384 1.735 1.00 0.00 C ATOM 286 CG ASP A 20 -5.222 -9.612 1.293 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.207 -10.000 1.960 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.820 -10.254 0.298 1.00 0.00 O ATOM 0 H ASP A 20 -5.895 -6.943 0.447 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.889 -7.685 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.918 -7.959 0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.640 -8.703 2.428 1.00 0.00 H new ATOM 293 N CYS A 21 -4.234 -5.037 2.504 1.00 0.00 N ATOM 294 CA CYS A 21 -3.217 -4.040 2.849 1.00 0.00 C ATOM 295 C CYS A 21 -3.809 -2.730 3.434 1.00 0.00 C ATOM 296 O CYS A 21 -4.953 -2.380 3.118 1.00 0.00 O ATOM 297 CB CYS A 21 -2.385 -3.767 1.588 1.00 0.00 C ATOM 298 SG CYS A 21 -1.711 -5.234 0.755 1.00 0.00 S ATOM 0 H CYS A 21 -4.894 -4.707 1.800 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.591 -4.441 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.005 -3.221 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.556 -3.112 1.857 1.00 0.00 H new ATOM 303 N PRO A 22 -3.051 -1.983 4.271 1.00 0.00 N ATOM 304 CA PRO A 22 -3.436 -0.664 4.804 1.00 0.00 C ATOM 305 C PRO A 22 -3.754 0.428 3.760 1.00 0.00 C ATOM 306 O PRO A 22 -3.489 0.279 2.567 1.00 0.00 O ATOM 307 CB PRO A 22 -2.271 -0.227 5.700 1.00 0.00 C ATOM 308 CG PRO A 22 -1.663 -1.549 6.154 1.00 0.00 C ATOM 309 CD PRO A 22 -1.834 -2.443 4.933 1.00 0.00 C ATOM 0 HA PRO A 22 -4.383 -0.777 5.331 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.550 0.381 5.154 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.615 0.369 6.545 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.614 -1.437 6.429 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.179 -1.953 7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.974 -2.365 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.919 -3.490 5.224 1.00 0.00 H new ATOM 317 N GLY A 23 -4.289 1.559 4.243 1.00 0.00 N ATOM 318 CA GLY A 23 -4.843 2.709 3.506 1.00 0.00 C ATOM 319 C GLY A 23 -4.248 3.025 2.124 1.00 0.00 C ATOM 320 O GLY A 23 -4.916 2.836 1.104 1.00 0.00 O ATOM 0 H GLY A 23 -4.351 1.707 5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.913 2.543 3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.729 3.595 4.131 1.00 0.00 H new ATOM 324 N ALA A 24 -3.019 3.550 2.086 1.00 0.00 N ATOM 325 CA ALA A 24 -2.332 3.982 0.857 1.00 0.00 C ATOM 326 C ALA A 24 -1.522 2.867 0.163 1.00 0.00 C ATOM 327 O ALA A 24 -0.878 3.104 -0.867 1.00 0.00 O ATOM 328 CB ALA A 24 -1.440 5.175 1.210 1.00 0.00 C ATOM 0 H ALA A 24 -2.458 3.691 2.926 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.092 4.262 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.918 5.516 0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.054 5.985 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.711 4.874 1.963 1.00 0.00 H new ATOM 334 N CYS A 25 -1.514 1.658 0.732 1.00 0.00 N ATOM 335 CA CYS A 25 -0.859 0.502 0.141 1.00 0.00 C ATOM 336 C CYS A 25 -1.658 -0.093 -1.037 1.00 0.00 C ATOM 337 O CYS A 25 -2.840 0.192 -1.251 1.00 0.00 O ATOM 338 CB CYS A 25 -0.669 -0.598 1.197 1.00 0.00 C ATOM 339 SG CYS A 25 0.159 -0.226 2.761 1.00 0.00 S ATOM 0 H CYS A 25 -1.968 1.459 1.624 1.00 0.00 H new ATOM 0 HA CYS A 25 0.103 0.851 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.658 -0.987 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.115 -1.408 0.723 1.00 0.00 H new ATOM 344 N ILE A 26 -0.997 -1.002 -1.747 1.00 0.00 N ATOM 345 CA ILE A 26 -1.513 -1.918 -2.772 1.00 0.00 C ATOM 346 C ILE A 26 -0.931 -3.315 -2.523 1.00 0.00 C ATOM 347 O ILE A 26 0.074 -3.456 -1.822 1.00 0.00 O ATOM 348 CB ILE A 26 -1.135 -1.427 -4.192 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.381 -1.173 -4.354 1.00 0.00 C ATOM 350 CG2 ILE A 26 -1.919 -0.153 -4.531 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.843 -1.122 -5.814 1.00 0.00 C ATOM 0 H ILE A 26 0.005 -1.132 -1.611 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.601 -1.951 -2.709 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.400 -2.224 -4.886 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.637 -0.232 -3.868 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.930 -1.959 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.648 0.186 -5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.988 -0.364 -4.497 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.679 0.625 -3.807 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.917 -0.941 -5.850 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.619 -2.072 -6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.322 -0.317 -6.333 1.00 0.00 H new ATOM 363 N CYS A 27 -1.525 -4.344 -3.123 1.00 0.00 N ATOM 364 CA CYS A 27 -0.957 -5.689 -3.178 1.00 0.00 C ATOM 365 C CYS A 27 -0.155 -5.834 -4.479 1.00 0.00 C ATOM 366 O CYS A 27 -0.717 -5.904 -5.579 1.00 0.00 O ATOM 367 CB CYS A 27 -2.068 -6.729 -3.057 1.00 0.00 C ATOM 368 SG CYS A 27 -1.457 -8.429 -3.006 1.00 0.00 S ATOM 0 H CYS A 27 -2.428 -4.266 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.277 -5.855 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.644 -6.531 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.750 -6.621 -3.900 1.00 0.00 H new ATOM 373 N ARG A 28 1.173 -5.780 -4.359 1.00 0.00 N ATOM 374 CA ARG A 28 2.129 -5.668 -5.467 1.00 0.00 C ATOM 375 C ARG A 28 2.380 -7.020 -6.149 1.00 0.00 C ATOM 376 O ARG A 28 1.981 -8.079 -5.658 1.00 0.00 O ATOM 377 CB ARG A 28 3.419 -5.018 -4.927 1.00 0.00 C ATOM 378 CG ARG A 28 3.101 -3.612 -4.392 1.00 0.00 C ATOM 379 CD ARG A 28 4.298 -2.834 -3.855 1.00 0.00 C ATOM 380 NE ARG A 28 4.888 -3.514 -2.683 1.00 0.00 N ATOM 381 CZ ARG A 28 6.139 -3.486 -2.262 1.00 0.00 C ATOM 382 NH1 ARG A 28 7.081 -2.853 -2.902 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.460 -4.092 -1.156 1.00 0.00 N ATOM 0 H ARG A 28 1.633 -5.814 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 28 1.716 -5.033 -6.250 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.844 -5.633 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.167 -4.957 -5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.641 -3.032 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.361 -3.702 -3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.050 -2.731 -4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.987 -1.827 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 28 4.245 -4.078 -2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.865 -2.353 -3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.035 -2.857 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.747 -4.585 -0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.425 -4.074 -0.826 1.00 0.00 H new ATOM 397 N GLY A 29 3.075 -6.984 -7.286 1.00 0.00 N ATOM 398 CA GLY A 29 3.302 -8.141 -8.169 1.00 0.00 C ATOM 399 C GLY A 29 4.239 -9.209 -7.585 1.00 0.00 C ATOM 400 O GLY A 29 4.256 -10.348 -8.054 1.00 0.00 O ATOM 0 H GLY A 29 3.510 -6.129 -7.633 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.341 -8.603 -8.397 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.717 -7.787 -9.113 1.00 0.00 H new ATOM 404 N ASN A 30 4.987 -8.853 -6.537 1.00 0.00 N ATOM 405 CA ASN A 30 5.798 -9.767 -5.727 1.00 0.00 C ATOM 406 C ASN A 30 4.976 -10.654 -4.757 1.00 0.00 C ATOM 407 O ASN A 30 5.529 -11.595 -4.184 1.00 0.00 O ATOM 408 CB ASN A 30 6.876 -8.949 -4.982 1.00 0.00 C ATOM 409 CG ASN A 30 6.347 -8.022 -3.896 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.154 -7.815 -3.726 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.223 -7.429 -3.119 1.00 0.00 N ATOM 0 H ASN A 30 5.047 -7.886 -6.218 1.00 0.00 H new ATOM 0 HA ASN A 30 6.269 -10.477 -6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.589 -9.640 -4.532 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.426 -8.353 -5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.907 -6.801 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.220 -7.596 -3.254 1.00 0.00 H new ATOM 418 N GLY A 31 3.677 -10.379 -4.566 1.00 0.00 N ATOM 419 CA GLY A 31 2.788 -11.105 -3.646 1.00 0.00 C ATOM 420 C GLY A 31 2.707 -10.522 -2.227 1.00 0.00 C ATOM 421 O GLY A 31 2.248 -11.208 -1.312 1.00 0.00 O ATOM 0 H GLY A 31 3.202 -9.624 -5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.785 -11.124 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.125 -12.139 -3.579 1.00 0.00 H new ATOM 425 N TYR A 32 3.151 -9.278 -2.018 1.00 0.00 N ATOM 426 CA TYR A 32 3.165 -8.588 -0.722 1.00 0.00 C ATOM 427 C TYR A 32 2.590 -7.165 -0.814 1.00 0.00 C ATOM 428 O TYR A 32 2.537 -6.550 -1.885 1.00 0.00 O ATOM 429 CB TYR A 32 4.606 -8.500 -0.204 1.00 0.00 C ATOM 430 CG TYR A 32 5.345 -9.796 0.081 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.983 -10.499 -0.957 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.482 -10.243 1.407 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.736 -11.656 -0.679 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.258 -11.379 1.699 1.00 0.00 C ATOM 435 CZ TYR A 32 6.879 -12.098 0.656 1.00 0.00 C ATOM 436 OH TYR A 32 7.611 -13.210 0.942 1.00 0.00 O ATOM 0 H TYR A 32 3.524 -8.703 -2.773 1.00 0.00 H new ATOM 0 HA TYR A 32 2.539 -9.165 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.189 -7.938 -0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.595 -7.914 0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.895 -10.149 -1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.988 -9.711 2.206 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.203 -12.204 -1.484 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.379 -11.701 2.723 1.00 0.00 H new ATOM 0 HH TYR A 32 7.603 -13.367 1.909 1.00 0.00 H new ATOM 446 N CYS A 33 2.187 -6.614 0.328 1.00 0.00 N ATOM 447 CA CYS A 33 1.745 -5.229 0.452 1.00 0.00 C ATOM 448 C CYS A 33 2.891 -4.218 0.240 1.00 0.00 C ATOM 449 O CYS A 33 4.076 -4.545 0.373 1.00 0.00 O ATOM 450 CB CYS A 33 1.110 -5.038 1.836 1.00 0.00 C ATOM 451 SG CYS A 33 -0.401 -6.004 2.113 1.00 0.00 S ATOM 0 H CYS A 33 2.158 -7.128 1.209 1.00 0.00 H new ATOM 0 HA CYS A 33 1.015 -5.033 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.842 -5.307 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.880 -3.981 1.973 1.00 0.00 H new ATOM 456 N GLY A 34 2.539 -2.968 -0.061 1.00 0.00 N ATOM 457 CA GLY A 34 3.455 -1.816 -0.067 1.00 0.00 C ATOM 458 C GLY A 34 2.868 -0.573 -0.736 1.00 0.00 C ATOM 459 O GLY A 34 1.785 -0.632 -1.317 1.00 0.00 O ATOM 0 H GLY A 34 1.584 -2.717 -0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.726 -1.572 0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.374 -2.096 -0.581 1.00 0.00 H new TER 463 GLY A 34