USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 272 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 Set 1.1: A 15 ASN :FLIP amide:sc= -0.908 F(o=-2,f=-0.91) USER MOD Set 1.2: A 40 ASN :FLIP amide:sc=-0.00268 F(o=-2.1,f=-0.91) USER MOD Set 2.1: A 6 GLN : amide:sc= 0.296 K(o=0.29,f=-0.43) USER MOD Set 2.2: A 38 GLN : amide:sc=-0.00462 K(o=0.29,f=-0.68) USER MOD Single : A 1 GLU N :NH3+ -174:sc= 0.133 (180deg=0.0706) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.634 F(o=-4.3!,f=-0.63) USER MOD Single : A 10 LYS NZ :NH3+ 160:sc= -0.0276 (180deg=-0.402) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.193 K(o=-0.19,f=-2.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -101:sc= 0.0165 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -133:sc= -0.274 USER MOD Single : A 35 HIS : no HD1:sc= -0.562 X(o=-0.56,f=-0.077) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 123:sc= 0.226 USER MOD Single : A 42 LYS NZ :NH3+ -121:sc= -0.019 (180deg=-0.374) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.219 -7.751 -5.763 1.00 0.00 N ATOM 2 CA GLU A 1 -11.580 -7.563 -4.360 1.00 0.00 C ATOM 3 C GLU A 1 -10.484 -6.943 -3.514 1.00 0.00 C ATOM 4 O GLU A 1 -10.478 -6.999 -2.294 1.00 0.00 O ATOM 5 CB GLU A 1 -11.922 -8.916 -3.756 1.00 0.00 C ATOM 6 CG GLU A 1 -13.152 -9.520 -4.443 1.00 0.00 C ATOM 7 CD GLU A 1 -12.716 -10.729 -5.183 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.315 -10.536 -6.327 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.719 -11.801 -4.594 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.050 -8.083 -6.294 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.892 -6.848 -6.161 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.458 -8.457 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.423 -6.872 -4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.073 -9.591 -3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.113 -8.806 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.912 -9.778 -3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.601 -8.797 -5.124 1.00 0.00 H new ATOM 18 N GLN A 2 -9.519 -6.339 -4.190 1.00 0.00 N ATOM 19 CA GLN A 2 -8.451 -5.655 -3.486 1.00 0.00 C ATOM 20 C GLN A 2 -8.946 -4.468 -2.683 1.00 0.00 C ATOM 21 O GLN A 2 -8.375 -4.107 -1.672 1.00 0.00 O ATOM 22 CB GLN A 2 -7.378 -5.231 -4.513 1.00 0.00 C ATOM 23 CG GLN A 2 -5.978 -5.740 -4.136 1.00 0.00 C ATOM 24 CD GLN A 2 -5.798 -7.247 -4.267 1.00 0.00 C ATOM 25 OE1 GLN A 2 -6.899 -7.953 -4.482 1.00 0.00 O flip ATOM 26 NE2 GLN A 2 -4.705 -7.774 -4.197 1.00 0.00 N flip ATOM 0 H GLN A 2 -9.455 -6.309 -5.208 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.019 -6.342 -2.758 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.649 -5.614 -5.497 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.359 -4.144 -4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.242 -5.243 -4.768 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.764 -5.449 -3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.875 -7.206 -4.031 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.618 -8.785 -4.305 1.00 0.00 H new ATOM 35 N CYS A 3 -10.023 -3.861 -3.179 1.00 0.00 N ATOM 36 CA CYS A 3 -10.553 -2.683 -2.508 1.00 0.00 C ATOM 37 C CYS A 3 -11.969 -2.469 -2.995 1.00 0.00 C ATOM 38 O CYS A 3 -12.456 -3.180 -3.867 1.00 0.00 O ATOM 39 CB CYS A 3 -9.648 -1.472 -2.808 1.00 0.00 C ATOM 40 SG CYS A 3 -10.246 0.133 -2.213 1.00 0.00 S ATOM 0 H CYS A 3 -10.529 -4.155 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.570 -2.814 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.668 -1.658 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.506 -1.408 -3.887 1.00 0.00 H new ATOM 45 N GLY A 4 -12.619 -1.456 -2.421 1.00 0.00 N ATOM 46 CA GLY A 4 -13.966 -1.100 -2.844 1.00 0.00 C ATOM 47 C GLY A 4 -15.009 -1.930 -2.136 1.00 0.00 C ATOM 48 O GLY A 4 -14.728 -2.743 -1.256 1.00 0.00 O ATOM 0 H GLY A 4 -12.238 -0.877 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.144 -0.043 -2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.059 -1.240 -3.921 1.00 0.00 H new ATOM 52 N ARG A 5 -16.264 -1.711 -2.550 1.00 0.00 N ATOM 53 CA ARG A 5 -17.348 -2.476 -1.934 1.00 0.00 C ATOM 54 C ARG A 5 -17.163 -3.971 -2.078 1.00 0.00 C ATOM 55 O ARG A 5 -17.460 -4.742 -1.177 1.00 0.00 O ATOM 56 CB ARG A 5 -18.695 -2.083 -2.546 1.00 0.00 C ATOM 57 CG ARG A 5 -19.885 -2.818 -1.896 1.00 0.00 C ATOM 58 CD ARG A 5 -21.222 -2.255 -2.383 1.00 0.00 C ATOM 59 NE ARG A 5 -21.351 -2.519 -3.816 1.00 0.00 N ATOM 60 CZ ARG A 5 -21.996 -3.619 -4.219 1.00 0.00 C ATOM 61 NH1 ARG A 5 -23.233 -3.834 -3.779 1.00 0.00 N ATOM 62 NH2 ARG A 5 -21.382 -4.476 -5.031 1.00 0.00 N ATOM 0 H ARG A 5 -16.543 -1.046 -3.271 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.329 -2.234 -0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -18.837 -1.007 -2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -18.680 -2.299 -3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -19.829 -3.881 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -19.823 -2.726 -0.812 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -22.046 -2.716 -1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -21.273 -1.183 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 5 -20.954 -1.873 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -23.672 -3.166 -3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -23.742 -4.667 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -20.428 -4.291 -5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -21.866 -5.318 -5.344 1.00 0.00 H new ATOM 76 N GLN A 6 -16.630 -4.373 -3.234 1.00 0.00 N ATOM 77 CA GLN A 6 -16.359 -5.787 -3.491 1.00 0.00 C ATOM 78 C GLN A 6 -15.155 -6.318 -2.719 1.00 0.00 C ATOM 79 O GLN A 6 -14.437 -7.187 -3.178 1.00 0.00 O ATOM 80 CB GLN A 6 -16.116 -5.974 -4.997 1.00 0.00 C ATOM 81 CG GLN A 6 -17.397 -5.755 -5.824 1.00 0.00 C ATOM 82 CD GLN A 6 -17.210 -4.674 -6.852 1.00 0.00 C ATOM 83 OE1 GLN A 6 -17.565 -3.529 -6.613 1.00 0.00 O ATOM 84 NE2 GLN A 6 -16.621 -5.058 -7.971 1.00 0.00 N ATOM 0 H GLN A 6 -16.380 -3.746 -3.999 1.00 0.00 H new ATOM 0 HA GLN A 6 -17.227 -6.353 -3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.347 -5.276 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.735 -6.979 -5.180 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.675 -6.685 -6.319 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.219 -5.489 -5.160 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.353 -6.034 -8.097 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.434 -4.378 -8.708 1.00 0.00 H new ATOM 93 N ALA A 7 -14.927 -5.747 -1.548 1.00 0.00 N ATOM 94 CA ALA A 7 -13.819 -6.134 -0.711 1.00 0.00 C ATOM 95 C ALA A 7 -14.116 -5.849 0.748 1.00 0.00 C ATOM 96 O ALA A 7 -13.335 -6.183 1.631 1.00 0.00 O ATOM 97 CB ALA A 7 -12.577 -5.361 -1.153 1.00 0.00 C ATOM 0 H ALA A 7 -15.507 -5.004 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.650 -7.206 -0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.730 -5.644 -0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.354 -5.595 -2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.760 -4.291 -1.053 1.00 0.00 H new ATOM 103 N GLY A 8 -15.264 -5.203 0.997 1.00 0.00 N ATOM 104 CA GLY A 8 -15.557 -4.793 2.363 1.00 0.00 C ATOM 105 C GLY A 8 -14.852 -3.510 2.753 1.00 0.00 C ATOM 106 O GLY A 8 -14.599 -3.256 3.918 1.00 0.00 O ATOM 0 H GLY A 8 -15.971 -4.965 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.633 -4.660 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -15.261 -5.588 3.048 1.00 0.00 H new ATOM 110 N GLY A 9 -14.524 -2.690 1.746 1.00 0.00 N ATOM 111 CA GLY A 9 -13.875 -1.420 2.066 1.00 0.00 C ATOM 112 C GLY A 9 -12.406 -1.562 2.420 1.00 0.00 C ATOM 113 O GLY A 9 -11.849 -0.867 3.258 1.00 0.00 O ATOM 0 H GLY A 9 -14.687 -2.871 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.972 -0.747 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.398 -0.954 2.901 1.00 0.00 H new ATOM 117 N LYS A 10 -11.755 -2.500 1.731 1.00 0.00 N ATOM 118 CA LYS A 10 -10.336 -2.719 1.989 1.00 0.00 C ATOM 119 C LYS A 10 -9.502 -1.679 1.267 1.00 0.00 C ATOM 120 O LYS A 10 -9.044 -1.896 0.156 1.00 0.00 O ATOM 121 CB LYS A 10 -9.936 -4.117 1.497 1.00 0.00 C ATOM 122 CG LYS A 10 -10.688 -5.224 2.237 1.00 0.00 C ATOM 123 CD LYS A 10 -9.894 -5.772 3.423 1.00 0.00 C ATOM 124 CE LYS A 10 -10.642 -6.934 4.077 1.00 0.00 C ATOM 125 NZ LYS A 10 -10.649 -8.079 3.172 1.00 0.00 N ATOM 0 H LYS A 10 -12.170 -3.099 1.017 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.158 -2.637 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.136 -4.196 0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.863 -4.255 1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.644 -4.837 2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.909 -6.036 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.912 -6.106 3.088 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.728 -4.981 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.164 -7.204 5.019 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.664 -6.636 4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.840 -8.947 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.389 -7.949 2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.723 -8.158 2.705 1.00 0.00 H new ATOM 139 N LEU A 11 -9.339 -0.527 1.907 1.00 0.00 N ATOM 140 CA LEU A 11 -8.454 0.485 1.334 1.00 0.00 C ATOM 141 C LEU A 11 -7.040 -0.049 1.134 1.00 0.00 C ATOM 142 O LEU A 11 -6.634 -1.044 1.721 1.00 0.00 O ATOM 143 CB LEU A 11 -8.416 1.699 2.270 1.00 0.00 C ATOM 144 CG LEU A 11 -9.707 2.527 2.193 1.00 0.00 C ATOM 145 CD1 LEU A 11 -10.045 3.122 3.560 1.00 0.00 C ATOM 146 CD2 LEU A 11 -9.554 3.632 1.145 1.00 0.00 C ATOM 0 H LEU A 11 -9.787 -0.274 2.788 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.843 0.767 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.263 1.362 3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.565 2.329 2.011 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.528 1.874 1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.963 3.705 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.183 2.318 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.230 3.768 3.887 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.473 4.216 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.725 4.283 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.355 3.185 0.171 1.00 0.00 H new ATOM 158 N CYS A 12 -6.292 0.663 0.287 1.00 0.00 N ATOM 159 CA CYS A 12 -4.931 0.250 -0.042 1.00 0.00 C ATOM 160 C CYS A 12 -3.945 1.307 0.453 1.00 0.00 C ATOM 161 O CYS A 12 -4.316 2.456 0.676 1.00 0.00 O ATOM 162 CB CYS A 12 -4.802 0.072 -1.570 1.00 0.00 C ATOM 163 SG CYS A 12 -4.805 -1.653 -2.131 1.00 0.00 S ATOM 0 H CYS A 12 -6.603 1.517 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.706 -0.699 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.623 0.600 -2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.878 0.547 -1.901 1.00 0.00 H new ATOM 168 N PRO A 13 -2.661 0.894 0.603 1.00 0.00 N ATOM 169 CA PRO A 13 -1.601 1.833 0.953 1.00 0.00 C ATOM 170 C PRO A 13 -1.427 2.868 -0.133 1.00 0.00 C ATOM 171 O PRO A 13 -2.057 2.839 -1.183 1.00 0.00 O ATOM 172 CB PRO A 13 -0.318 0.989 1.073 1.00 0.00 C ATOM 173 CG PRO A 13 -0.670 -0.422 0.580 1.00 0.00 C ATOM 174 CD PRO A 13 -2.192 -0.477 0.404 1.00 0.00 C ATOM 0 HA PRO A 13 -1.833 2.364 1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.485 1.419 0.475 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.032 0.962 2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.166 -0.637 -0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.339 -1.173 1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.459 -0.842 -0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.646 -1.155 1.127 1.00 0.00 H new ATOM 182 N ASN A 14 -0.531 3.817 0.164 1.00 0.00 N ATOM 183 CA ASN A 14 -0.222 4.881 -0.794 1.00 0.00 C ATOM 184 C ASN A 14 -1.448 5.598 -1.323 1.00 0.00 C ATOM 185 O ASN A 14 -1.386 6.241 -2.354 1.00 0.00 O ATOM 186 CB ASN A 14 0.582 4.339 -1.994 1.00 0.00 C ATOM 187 CG ASN A 14 1.798 3.540 -1.590 1.00 0.00 C ATOM 188 OD1 ASN A 14 2.448 3.985 -0.522 1.00 0.00 O flip ATOM 189 ND2 ASN A 14 2.146 2.532 -2.178 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.017 3.869 1.043 1.00 0.00 H new ATOM 0 HA ASN A 14 0.372 5.601 -0.231 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.069 3.713 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.897 5.175 -2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.627 2.214 -2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.957 2.006 -1.852 1.00 0.00 H new ATOM 196 N ASN A 15 -2.568 5.432 -0.608 1.00 0.00 N ATOM 197 CA ASN A 15 -3.831 6.050 -0.969 1.00 0.00 C ATOM 198 C ASN A 15 -4.280 5.807 -2.408 1.00 0.00 C ATOM 199 O ASN A 15 -5.059 6.572 -2.956 1.00 0.00 O ATOM 200 CB ASN A 15 -3.817 7.544 -0.572 1.00 0.00 C ATOM 201 CG ASN A 15 -3.507 8.510 -1.710 1.00 0.00 C ATOM 202 OD1 ASN A 15 -4.575 9.025 -2.294 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 -2.372 8.793 -2.056 1.00 0.00 N flip ATOM 0 H ASN A 15 -2.614 4.863 0.237 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.605 5.545 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.789 7.802 -0.151 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.080 7.688 0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.574 8.373 -1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.221 9.449 -2.822 1.00 0.00 H new ATOM 210 N LEU A 16 -3.786 4.729 -3.023 1.00 0.00 N ATOM 211 CA LEU A 16 -4.102 4.547 -4.441 1.00 0.00 C ATOM 212 C LEU A 16 -5.605 4.614 -4.747 1.00 0.00 C ATOM 213 O LEU A 16 -6.486 4.596 -3.893 1.00 0.00 O ATOM 214 CB LEU A 16 -3.598 3.184 -4.933 1.00 0.00 C ATOM 215 CG LEU A 16 -2.117 2.909 -4.663 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.724 1.561 -5.277 1.00 0.00 C ATOM 217 CD2 LEU A 16 -1.238 4.040 -5.213 1.00 0.00 C ATOM 0 H LEU A 16 -3.202 4.010 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.605 5.371 -4.954 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.190 2.401 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.776 3.113 -6.006 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.958 2.866 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.669 1.367 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.326 0.769 -4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.897 1.587 -6.353 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.191 3.819 -5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.387 4.126 -6.289 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.512 4.980 -4.733 1.00 0.00 H new ATOM 229 N CYS A 17 -5.877 4.632 -6.041 1.00 0.00 N ATOM 230 CA CYS A 17 -7.242 4.698 -6.514 1.00 0.00 C ATOM 231 C CYS A 17 -7.806 3.291 -6.610 1.00 0.00 C ATOM 232 O CYS A 17 -7.159 2.383 -7.120 1.00 0.00 O ATOM 233 CB CYS A 17 -7.238 5.327 -7.908 1.00 0.00 C ATOM 234 SG CYS A 17 -6.309 6.874 -8.013 1.00 0.00 S ATOM 0 H CYS A 17 -5.171 4.602 -6.777 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.850 5.290 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.817 4.613 -8.616 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.267 5.512 -8.215 1.00 0.00 H new ATOM 239 N CYS A 18 -9.027 3.101 -6.114 1.00 0.00 N ATOM 240 CA CYS A 18 -9.642 1.777 -6.220 1.00 0.00 C ATOM 241 C CYS A 18 -10.672 1.752 -7.344 1.00 0.00 C ATOM 242 O CYS A 18 -11.683 2.446 -7.269 1.00 0.00 O ATOM 243 CB CYS A 18 -10.378 1.453 -4.921 1.00 0.00 C ATOM 244 SG CYS A 18 -9.303 1.440 -3.462 1.00 0.00 S ATOM 0 H CYS A 18 -9.592 3.814 -5.652 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.852 1.053 -6.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.172 2.185 -4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.857 0.479 -5.018 1.00 0.00 H new ATOM 249 N SER A 19 -10.415 0.894 -8.339 1.00 0.00 N ATOM 250 CA SER A 19 -11.321 0.725 -9.470 1.00 0.00 C ATOM 251 C SER A 19 -12.617 0.047 -9.041 1.00 0.00 C ATOM 252 O SER A 19 -12.742 -0.512 -7.952 1.00 0.00 O ATOM 253 CB SER A 19 -10.609 -0.090 -10.592 1.00 0.00 C ATOM 254 OG SER A 19 -10.931 -1.499 -10.621 1.00 0.00 O ATOM 0 H SER A 19 -9.582 0.306 -8.379 1.00 0.00 H new ATOM 0 HA SER A 19 -11.584 1.709 -9.859 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.867 0.346 -11.557 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.531 0.019 -10.471 1.00 0.00 H new ATOM 0 HG SER A 19 -10.444 -1.931 -11.353 1.00 0.00 H new ATOM 260 N GLN A 20 -13.540 0.003 -10.008 1.00 0.00 N ATOM 261 CA GLN A 20 -14.785 -0.731 -9.831 1.00 0.00 C ATOM 262 C GLN A 20 -14.571 -2.199 -9.557 1.00 0.00 C ATOM 263 O GLN A 20 -15.160 -2.773 -8.650 1.00 0.00 O ATOM 264 CB GLN A 20 -15.691 -0.560 -11.069 1.00 0.00 C ATOM 265 CG GLN A 20 -16.505 -1.812 -11.471 1.00 0.00 C ATOM 266 CD GLN A 20 -17.565 -1.480 -12.482 1.00 0.00 C ATOM 267 OE1 GLN A 20 -18.278 -0.501 -12.377 1.00 0.00 O ATOM 268 NE2 GLN A 20 -17.672 -2.332 -13.484 1.00 0.00 N ATOM 0 H GLN A 20 -13.444 0.465 -10.912 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.271 -0.307 -8.952 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.385 0.259 -10.880 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.070 -0.264 -11.915 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.834 -2.567 -11.881 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -16.969 -2.245 -10.585 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.053 -3.141 -13.534 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.374 -2.181 -14.209 1.00 0.00 H new ATOM 277 N TRP A 21 -13.721 -2.810 -10.396 1.00 0.00 N ATOM 278 CA TRP A 21 -13.427 -4.240 -10.288 1.00 0.00 C ATOM 279 C TRP A 21 -12.813 -4.614 -8.944 1.00 0.00 C ATOM 280 O TRP A 21 -12.571 -5.772 -8.623 1.00 0.00 O ATOM 281 CB TRP A 21 -12.499 -4.671 -11.445 1.00 0.00 C ATOM 282 CG TRP A 21 -13.290 -4.694 -12.730 1.00 0.00 C ATOM 283 CD1 TRP A 21 -13.448 -3.650 -13.671 1.00 0.00 C ATOM 284 CD2 TRP A 21 -14.027 -5.790 -13.192 1.00 0.00 C ATOM 285 NE1 TRP A 21 -14.265 -4.051 -14.680 1.00 0.00 N ATOM 286 CE2 TRP A 21 -14.676 -5.346 -14.445 1.00 0.00 C ATOM 287 CE3 TRP A 21 -14.270 -7.071 -12.679 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -15.494 -6.257 -15.134 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -15.094 -7.950 -13.397 1.00 0.00 C ATOM 290 CH2 TRP A 21 -15.719 -7.540 -14.593 1.00 0.00 C ATOM 0 H TRP A 21 -13.229 -2.335 -11.153 1.00 0.00 H new ATOM 0 HA TRP A 21 -14.375 -4.774 -10.358 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.661 -3.980 -11.532 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.080 -5.657 -11.244 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.987 -2.676 -13.598 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -14.532 -3.484 -15.484 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -13.828 -7.378 -11.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -15.948 -5.976 -16.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -15.252 -8.953 -13.029 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.383 -8.222 -15.104 1.00 0.00 H new ATOM 301 N GLY A 22 -12.565 -3.589 -8.135 1.00 0.00 N ATOM 302 CA GLY A 22 -12.078 -3.811 -6.807 1.00 0.00 C ATOM 303 C GLY A 22 -10.602 -4.004 -6.849 1.00 0.00 C ATOM 304 O GLY A 22 -10.118 -5.013 -6.352 1.00 0.00 O ATOM 0 H GLY A 22 -12.697 -2.609 -8.387 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.327 -2.963 -6.170 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.559 -4.688 -6.373 1.00 0.00 H new ATOM 308 N TRP A 23 -9.899 -3.046 -7.474 1.00 0.00 N ATOM 309 CA TRP A 23 -8.440 -3.152 -7.582 1.00 0.00 C ATOM 310 C TRP A 23 -7.777 -1.814 -7.345 1.00 0.00 C ATOM 311 O TRP A 23 -8.250 -0.795 -7.819 1.00 0.00 O ATOM 312 CB TRP A 23 -8.055 -3.662 -8.980 1.00 0.00 C ATOM 313 CG TRP A 23 -8.393 -5.129 -9.058 1.00 0.00 C ATOM 314 CD1 TRP A 23 -9.550 -5.725 -9.602 1.00 0.00 C ATOM 315 CD2 TRP A 23 -7.590 -6.158 -8.565 1.00 0.00 C ATOM 316 NE1 TRP A 23 -9.502 -7.074 -9.460 1.00 0.00 N ATOM 317 CE2 TRP A 23 -8.332 -7.413 -8.816 1.00 0.00 C ATOM 318 CE3 TRP A 23 -6.360 -6.174 -7.901 1.00 0.00 C ATOM 319 CZ2 TRP A 23 -7.745 -8.627 -8.421 1.00 0.00 C ATOM 320 CZ3 TRP A 23 -5.811 -7.405 -7.518 1.00 0.00 C ATOM 321 CH2 TRP A 23 -6.501 -8.611 -7.757 1.00 0.00 C ATOM 0 H TRP A 23 -10.305 -2.213 -7.900 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.097 -3.853 -6.821 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.593 -3.107 -9.748 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.991 -3.507 -9.161 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.361 -5.184 -10.067 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.216 -7.730 -9.778 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.841 -5.252 -7.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.242 -9.564 -8.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.846 -7.430 -7.033 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.068 -9.543 -7.424 1.00 0.00 H new ATOM 332 N CYS A 24 -6.674 -1.836 -6.592 1.00 0.00 N ATOM 333 CA CYS A 24 -5.951 -0.600 -6.296 1.00 0.00 C ATOM 334 C CYS A 24 -4.966 -0.277 -7.413 1.00 0.00 C ATOM 335 O CYS A 24 -4.367 -1.174 -7.989 1.00 0.00 O ATOM 336 CB CYS A 24 -5.165 -0.773 -4.987 1.00 0.00 C ATOM 337 SG CYS A 24 -6.122 -1.599 -3.688 1.00 0.00 S ATOM 0 H CYS A 24 -6.270 -2.679 -6.184 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.673 0.212 -6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.261 -1.349 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.847 0.206 -4.629 1.00 0.00 H new ATOM 342 N GLY A 25 -4.787 1.010 -7.693 1.00 0.00 N ATOM 343 CA GLY A 25 -3.868 1.412 -8.753 1.00 0.00 C ATOM 344 C GLY A 25 -3.877 2.915 -8.873 1.00 0.00 C ATOM 345 O GLY A 25 -4.692 3.572 -8.253 1.00 0.00 O ATOM 0 H GLY A 25 -5.255 1.779 -7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.861 1.059 -8.531 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.164 0.958 -9.699 1.00 0.00 H new ATOM 349 N SER A 26 -2.960 3.475 -9.656 1.00 0.00 N ATOM 350 CA SER A 26 -2.880 4.936 -9.765 1.00 0.00 C ATOM 351 C SER A 26 -3.120 5.340 -11.210 1.00 0.00 C ATOM 352 O SER A 26 -2.253 5.878 -11.884 1.00 0.00 O ATOM 353 CB SER A 26 -1.495 5.409 -9.277 1.00 0.00 C ATOM 354 OG SER A 26 -1.520 6.816 -9.021 1.00 0.00 O ATOM 0 H SER A 26 -2.277 2.960 -10.212 1.00 0.00 H new ATOM 0 HA SER A 26 -3.641 5.406 -9.142 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.217 4.871 -8.371 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.739 5.181 -10.028 1.00 0.00 H new ATOM 0 HG SER A 26 -0.638 7.108 -8.710 1.00 0.00 H new ATOM 360 N THR A 27 -4.310 5.005 -11.699 1.00 0.00 N ATOM 361 CA THR A 27 -4.614 5.280 -13.096 1.00 0.00 C ATOM 362 C THR A 27 -5.924 6.039 -13.125 1.00 0.00 C ATOM 363 O THR A 27 -6.744 5.885 -12.224 1.00 0.00 O ATOM 364 CB THR A 27 -4.631 3.941 -13.893 1.00 0.00 C ATOM 365 OG1 THR A 27 -5.941 3.378 -14.004 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.876 2.807 -13.170 1.00 0.00 C ATOM 0 H THR A 27 -5.057 4.557 -11.168 1.00 0.00 H new ATOM 0 HA THR A 27 -3.859 5.899 -13.581 1.00 0.00 H new ATOM 0 HB THR A 27 -4.191 4.226 -14.849 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.044 2.657 -13.349 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.921 1.899 -13.771 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.835 3.096 -13.027 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.338 2.623 -12.200 1.00 0.00 H new ATOM 374 N ASP A 28 -6.134 6.791 -14.204 1.00 0.00 N ATOM 375 CA ASP A 28 -7.437 7.404 -14.423 1.00 0.00 C ATOM 376 C ASP A 28 -8.549 6.377 -14.449 1.00 0.00 C ATOM 377 O ASP A 28 -9.639 6.570 -13.948 1.00 0.00 O ATOM 378 CB ASP A 28 -7.414 8.216 -15.727 1.00 0.00 C ATOM 379 CG ASP A 28 -7.054 9.648 -15.426 1.00 0.00 C ATOM 380 OD1 ASP A 28 -5.903 9.892 -15.064 1.00 0.00 O ATOM 381 OD2 ASP A 28 -7.923 10.502 -15.524 1.00 0.00 O ATOM 0 H ASP A 28 -5.436 6.986 -14.922 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.642 8.072 -13.586 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.691 7.787 -16.421 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.389 8.170 -16.213 1.00 0.00 H new ATOM 386 N GLU A 29 -8.243 5.207 -14.982 1.00 0.00 N ATOM 387 CA GLU A 29 -9.279 4.181 -15.026 1.00 0.00 C ATOM 388 C GLU A 29 -9.742 3.730 -13.641 1.00 0.00 C ATOM 389 O GLU A 29 -10.823 3.199 -13.410 1.00 0.00 O ATOM 390 CB GLU A 29 -8.761 2.984 -15.822 1.00 0.00 C ATOM 391 CG GLU A 29 -8.034 3.409 -17.111 1.00 0.00 C ATOM 392 CD GLU A 29 -7.628 2.212 -17.935 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.950 1.090 -17.544 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.966 2.404 -18.949 1.00 0.00 O ATOM 0 H GLU A 29 -7.337 4.948 -15.372 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.151 4.619 -15.511 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.081 2.403 -15.199 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.596 2.331 -16.077 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.684 4.055 -17.701 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.150 3.994 -16.856 1.00 0.00 H new ATOM 401 N TYR A 30 -8.829 3.903 -12.687 1.00 0.00 N ATOM 402 CA TYR A 30 -9.108 3.479 -11.323 1.00 0.00 C ATOM 403 C TYR A 30 -9.578 4.637 -10.464 1.00 0.00 C ATOM 404 O TYR A 30 -10.113 4.422 -9.381 1.00 0.00 O ATOM 405 CB TYR A 30 -7.837 2.858 -10.705 1.00 0.00 C ATOM 406 CG TYR A 30 -7.547 1.433 -11.131 1.00 0.00 C ATOM 407 CD1 TYR A 30 -7.880 0.941 -12.410 1.00 0.00 C ATOM 408 CD2 TYR A 30 -6.927 0.566 -10.217 1.00 0.00 C ATOM 409 CE1 TYR A 30 -7.599 -0.383 -12.767 1.00 0.00 C ATOM 410 CE2 TYR A 30 -6.632 -0.761 -10.570 1.00 0.00 C ATOM 411 CZ TYR A 30 -6.977 -1.240 -11.844 1.00 0.00 C ATOM 412 OH TYR A 30 -6.723 -2.556 -12.170 1.00 0.00 O ATOM 0 H TYR A 30 -7.911 4.324 -12.831 1.00 0.00 H new ATOM 0 HA TYR A 30 -9.908 2.739 -11.357 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -6.982 3.481 -10.968 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.929 2.885 -9.619 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.359 1.595 -13.124 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -6.674 0.924 -9.230 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.860 -0.745 -13.750 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.140 -1.412 -9.862 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.287 -3.002 -11.414 1.00 0.00 H new ATOM 422 N CYS A 31 -9.305 5.857 -10.932 1.00 0.00 N ATOM 423 CA CYS A 31 -9.565 7.053 -10.137 1.00 0.00 C ATOM 424 C CYS A 31 -10.717 7.896 -10.645 1.00 0.00 C ATOM 425 O CYS A 31 -11.302 8.609 -9.847 1.00 0.00 O ATOM 426 CB CYS A 31 -8.290 7.918 -10.024 1.00 0.00 C ATOM 427 SG CYS A 31 -7.809 8.219 -8.301 1.00 0.00 S ATOM 0 H CYS A 31 -8.906 6.039 -11.853 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.862 6.691 -9.153 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.471 7.423 -10.546 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.456 8.872 -10.524 1.00 0.00 H new ATOM 432 N SER A 32 -11.004 7.825 -11.944 1.00 0.00 N ATOM 433 CA SER A 32 -12.005 8.682 -12.567 1.00 0.00 C ATOM 434 C SER A 32 -13.391 8.030 -12.473 1.00 0.00 C ATOM 435 O SER A 32 -13.517 6.804 -12.463 1.00 0.00 O ATOM 436 CB SER A 32 -11.614 8.946 -14.050 1.00 0.00 C ATOM 437 OG SER A 32 -11.807 10.336 -14.309 1.00 0.00 O ATOM 0 H SER A 32 -10.552 7.176 -12.588 1.00 0.00 H new ATOM 0 HA SER A 32 -12.044 9.636 -12.042 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.576 8.664 -14.228 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.227 8.343 -14.720 1.00 0.00 H new ATOM 0 HG SER A 32 -12.299 10.447 -15.149 1.00 0.00 H new ATOM 443 N PRO A 33 -14.461 8.856 -12.407 1.00 0.00 N ATOM 444 CA PRO A 33 -15.817 8.318 -12.347 1.00 0.00 C ATOM 445 C PRO A 33 -16.263 7.624 -13.612 1.00 0.00 C ATOM 446 O PRO A 33 -17.163 6.786 -13.608 1.00 0.00 O ATOM 447 CB PRO A 33 -16.728 9.528 -12.102 1.00 0.00 C ATOM 448 CG PRO A 33 -15.863 10.780 -12.303 1.00 0.00 C ATOM 449 CD PRO A 33 -14.405 10.319 -12.378 1.00 0.00 C ATOM 0 HA PRO A 33 -15.860 7.560 -11.565 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -17.570 9.525 -12.794 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -17.143 9.502 -11.094 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -16.149 11.302 -13.216 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -16.003 11.480 -11.479 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.914 10.711 -13.269 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.836 10.673 -11.518 1.00 0.00 H new ATOM 457 N ASP A 34 -15.601 7.980 -14.706 1.00 0.00 N ATOM 458 CA ASP A 34 -15.892 7.413 -16.020 1.00 0.00 C ATOM 459 C ASP A 34 -15.780 5.896 -16.023 1.00 0.00 C ATOM 460 O ASP A 34 -16.286 5.188 -16.889 1.00 0.00 O ATOM 461 CB ASP A 34 -14.965 8.020 -17.097 1.00 0.00 C ATOM 462 CG ASP A 34 -14.530 9.428 -16.784 1.00 0.00 C ATOM 463 OD1 ASP A 34 -15.352 10.196 -16.290 1.00 0.00 O ATOM 464 OD2 ASP A 34 -13.370 9.732 -17.017 1.00 0.00 O ATOM 0 H ASP A 34 -14.848 8.668 -14.709 1.00 0.00 H new ATOM 0 HA ASP A 34 -16.925 7.669 -16.258 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.082 7.390 -17.204 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.481 8.011 -18.057 1.00 0.00 H new ATOM 469 N HIS A 35 -15.095 5.399 -14.987 1.00 0.00 N ATOM 470 CA HIS A 35 -14.869 3.976 -14.826 1.00 0.00 C ATOM 471 C HIS A 35 -15.418 3.447 -13.517 1.00 0.00 C ATOM 472 O HIS A 35 -15.003 2.395 -13.041 1.00 0.00 O ATOM 473 CB HIS A 35 -13.360 3.724 -14.877 1.00 0.00 C ATOM 474 CG HIS A 35 -12.870 3.980 -16.280 1.00 0.00 C ATOM 475 ND1 HIS A 35 -12.890 3.039 -17.239 1.00 0.00 N ATOM 476 CD2 HIS A 35 -12.356 5.172 -16.836 1.00 0.00 C ATOM 477 CE1 HIS A 35 -12.408 3.617 -18.348 1.00 0.00 C ATOM 478 NE2 HIS A 35 -12.081 4.899 -18.127 1.00 0.00 N ATOM 0 H HIS A 35 -14.689 5.973 -14.248 1.00 0.00 H new ATOM 0 HA HIS A 35 -15.390 3.454 -15.629 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.845 4.377 -14.173 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.139 2.698 -14.582 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.212 6.114 -16.328 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.297 3.115 -19.298 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.695 5.549 -18.811 1.00 0.00 H new ATOM 486 N ASN A 36 -16.383 4.171 -12.940 1.00 0.00 N ATOM 487 CA ASN A 36 -17.016 3.726 -11.697 1.00 0.00 C ATOM 488 C ASN A 36 -15.995 3.537 -10.575 1.00 0.00 C ATOM 489 O ASN A 36 -15.668 2.430 -10.149 1.00 0.00 O ATOM 490 CB ASN A 36 -17.830 2.434 -11.910 1.00 0.00 C ATOM 491 CG ASN A 36 -19.179 2.700 -12.535 1.00 0.00 C ATOM 492 OD1 ASN A 36 -20.119 3.133 -11.887 1.00 0.00 O ATOM 493 ND2 ASN A 36 -19.276 2.442 -13.829 1.00 0.00 N ATOM 0 H ASN A 36 -16.738 5.054 -13.308 1.00 0.00 H new ATOM 0 HA ASN A 36 -17.703 4.516 -11.393 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -17.265 1.753 -12.547 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -17.969 1.933 -10.952 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -20.157 2.604 -14.317 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -18.470 2.081 -14.339 1.00 0.00 H new ATOM 500 N CYS A 37 -15.476 4.669 -10.090 1.00 0.00 N ATOM 501 CA CYS A 37 -14.494 4.586 -9.012 1.00 0.00 C ATOM 502 C CYS A 37 -15.167 4.160 -7.713 1.00 0.00 C ATOM 503 O CYS A 37 -16.383 4.177 -7.579 1.00 0.00 O ATOM 504 CB CYS A 37 -13.777 5.934 -8.841 1.00 0.00 C ATOM 505 SG CYS A 37 -14.887 7.275 -8.344 1.00 0.00 S ATOM 0 H CYS A 37 -15.706 5.610 -10.409 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.750 3.833 -9.272 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.990 5.827 -8.095 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.292 6.202 -9.780 1.00 0.00 H new ATOM 510 N GLN A 38 -14.341 3.758 -6.737 1.00 0.00 N ATOM 511 CA GLN A 38 -14.895 3.334 -5.449 1.00 0.00 C ATOM 512 C GLN A 38 -14.458 4.245 -4.317 1.00 0.00 C ATOM 513 O GLN A 38 -15.246 4.819 -3.580 1.00 0.00 O ATOM 514 CB GLN A 38 -14.467 1.880 -5.176 1.00 0.00 C ATOM 515 CG GLN A 38 -15.124 0.895 -6.163 1.00 0.00 C ATOM 516 CD GLN A 38 -16.481 0.450 -5.654 1.00 0.00 C ATOM 517 OE1 GLN A 38 -17.051 0.992 -4.720 1.00 0.00 O ATOM 518 NE2 GLN A 38 -16.991 -0.620 -6.235 1.00 0.00 N ATOM 0 H GLN A 38 -13.324 3.718 -6.810 1.00 0.00 H new ATOM 0 HA GLN A 38 -15.982 3.396 -5.500 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.382 1.800 -5.251 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -14.737 1.607 -4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -15.234 1.369 -7.138 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -14.479 0.027 -6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -16.501 -1.060 -7.014 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -17.875 -1.007 -5.905 1.00 0.00 H new ATOM 527 N SER A 39 -13.140 4.341 -4.165 1.00 0.00 N ATOM 528 CA SER A 39 -12.607 5.101 -3.033 1.00 0.00 C ATOM 529 C SER A 39 -11.430 5.885 -3.540 1.00 0.00 C ATOM 530 O SER A 39 -10.899 5.573 -4.598 1.00 0.00 O ATOM 531 CB SER A 39 -12.124 4.171 -1.887 1.00 0.00 C ATOM 532 OG SER A 39 -12.490 2.799 -2.080 1.00 0.00 O ATOM 0 H SER A 39 -12.444 3.922 -4.782 1.00 0.00 H new ATOM 0 HA SER A 39 -13.392 5.742 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.040 4.242 -1.803 1.00 0.00 H new ATOM 0 HB3 SER A 39 -12.541 4.522 -0.943 1.00 0.00 H new ATOM 0 HG SER A 39 -11.685 2.241 -2.066 1.00 0.00 H new ATOM 538 N ASN A 40 -11.004 6.875 -2.738 1.00 0.00 N ATOM 539 CA ASN A 40 -9.856 7.714 -3.112 1.00 0.00 C ATOM 540 C ASN A 40 -9.982 8.276 -4.524 1.00 0.00 C ATOM 541 O ASN A 40 -9.004 8.509 -5.216 1.00 0.00 O ATOM 542 CB ASN A 40 -8.525 6.943 -2.961 1.00 0.00 C ATOM 543 CG ASN A 40 -8.120 6.788 -1.515 1.00 0.00 C ATOM 544 OD1 ASN A 40 -8.564 5.688 -0.924 1.00 0.00 O flip ATOM 545 ND2 ASN A 40 -7.468 7.631 -0.917 1.00 0.00 N flip ATOM 0 H ASN A 40 -11.430 7.111 -1.841 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.853 8.557 -2.422 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.623 5.958 -3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -7.739 7.468 -3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.143 8.465 -1.405 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.249 7.500 0.071 1.00 0.00 H new ATOM 552 N CYS A 41 -11.243 8.445 -4.936 1.00 0.00 N ATOM 553 CA CYS A 41 -11.547 8.886 -6.287 1.00 0.00 C ATOM 554 C CYS A 41 -11.028 10.299 -6.440 1.00 0.00 C ATOM 555 O CYS A 41 -11.242 11.133 -5.565 1.00 0.00 O ATOM 556 CB CYS A 41 -13.074 8.830 -6.487 1.00 0.00 C ATOM 557 SG CYS A 41 -13.614 8.864 -8.213 1.00 0.00 S ATOM 0 H CYS A 41 -12.062 8.282 -4.350 1.00 0.00 H new ATOM 0 HA CYS A 41 -11.077 8.249 -7.036 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -13.455 7.922 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.526 9.672 -5.963 1.00 0.00 H new ATOM 562 N LYS A 42 -10.297 10.525 -7.524 1.00 0.00 N ATOM 563 CA LYS A 42 -9.801 11.866 -7.757 1.00 0.00 C ATOM 564 C LYS A 42 -10.905 12.620 -8.475 1.00 0.00 C ATOM 565 O LYS A 42 -11.236 12.226 -9.583 1.00 0.00 O ATOM 566 CB LYS A 42 -8.549 11.787 -8.646 1.00 0.00 C ATOM 567 CG LYS A 42 -7.830 13.131 -8.738 1.00 0.00 C ATOM 568 CD LYS A 42 -6.681 13.083 -9.748 1.00 0.00 C ATOM 569 CE LYS A 42 -5.909 14.396 -9.728 1.00 0.00 C ATOM 570 NZ LYS A 42 -5.124 14.448 -8.505 1.00 0.00 N ATOM 0 H LYS A 42 -10.045 9.829 -8.225 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.534 12.368 -6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.867 11.037 -8.246 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.834 11.458 -9.646 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.540 13.906 -9.029 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.443 13.406 -7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.012 12.256 -9.510 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.073 12.898 -10.748 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.258 14.467 -10.600 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.596 15.241 -9.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.399 15.284 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.297 13.589 -7.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.113 14.508 -8.743 1.00 0.00 H new ATOM 584 N ASP A 43 -11.427 13.662 -7.808 1.00 0.00 N ATOM 585 CA ASP A 43 -12.376 14.586 -8.435 1.00 0.00 C ATOM 586 C ASP A 43 -11.699 15.288 -9.630 1.00 0.00 C ATOM 587 O ASP A 43 -10.473 15.165 -9.776 1.00 0.00 O ATOM 588 CB ASP A 43 -12.856 15.636 -7.393 1.00 0.00 C ATOM 589 CG ASP A 43 -14.209 16.301 -7.667 1.00 0.00 C ATOM 590 OD1 ASP A 43 -14.919 15.924 -8.595 1.00 0.00 O ATOM 591 OD2 ASP A 43 -14.578 17.184 -6.886 1.00 0.00 O ATOM 592 OXT ASP A 43 -12.371 15.973 -10.395 1.00 0.00 O ATOM 0 H ASP A 43 -11.206 13.882 -6.837 1.00 0.00 H new ATOM 0 HA ASP A 43 -13.242 14.030 -8.795 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -12.905 15.151 -6.418 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.100 16.418 -7.323 1.00 0.00 H new TER 597 ASP A 43