USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 12 LYS NZ :NH3+ 144:sc= 1.5 (180deg=1.03) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.181 USER MOD Single : A 1 ARG N :NH3+ 163:sc= -0.184 (180deg=-0.77) USER MOD Single : A 8 MET CE :methyl 151:sc= -0.534 (180deg=-0.834) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot -52:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.538 0.211 -8.482 1.00 0.00 N ATOM 2 CA ARG A 1 -7.429 1.174 -8.223 1.00 0.00 C ATOM 3 C ARG A 1 -7.755 2.064 -7.012 1.00 0.00 C ATOM 4 O ARG A 1 -7.113 3.076 -6.796 1.00 0.00 O ATOM 5 CB ARG A 1 -7.194 2.056 -9.461 1.00 0.00 C ATOM 6 CG ARG A 1 -8.519 2.694 -9.898 1.00 0.00 C ATOM 7 CD ARG A 1 -8.262 3.614 -11.092 1.00 0.00 C ATOM 8 NE ARG A 1 -7.754 2.802 -12.233 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.425 3.399 -13.346 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.229 3.907 -13.459 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.306 3.469 -14.306 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.446 -0.174 -9.444 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.491 -0.566 -7.792 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.451 0.700 -8.391 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.525 0.604 -8.008 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.463 2.832 -9.234 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.782 1.458 -10.273 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.238 1.920 -10.167 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.954 3.260 -9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.181 4.127 -11.376 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.537 4.383 -10.825 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.664 1.790 -12.145 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.569 3.834 -12.685 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.954 4.377 -14.321 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.232 3.061 -14.179 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.068 3.931 -15.184 1.00 0.00 H new ATOM 27 N VAL A 2 -8.736 1.680 -6.230 1.00 0.00 N ATOM 28 CA VAL A 2 -9.099 2.516 -5.045 1.00 0.00 C ATOM 29 C VAL A 2 -8.114 2.241 -3.921 1.00 0.00 C ATOM 30 O VAL A 2 -8.214 1.274 -3.190 1.00 0.00 O ATOM 31 CB VAL A 2 -10.497 2.161 -4.566 1.00 0.00 C ATOM 32 CG1 VAL A 2 -10.894 3.043 -3.360 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.471 2.396 -5.719 1.00 0.00 C ATOM 0 H VAL A 2 -9.293 0.836 -6.359 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.068 3.568 -5.328 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.525 1.118 -4.250 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.898 2.776 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.189 2.883 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.876 4.092 -3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.482 2.147 -5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.433 3.443 -6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.194 1.766 -6.564 1.00 0.00 H new ATOM 43 N CYS A 3 -7.191 3.125 -3.840 1.00 0.00 N ATOM 44 CA CYS A 3 -6.144 3.085 -2.768 1.00 0.00 C ATOM 45 C CYS A 3 -5.688 4.511 -2.407 1.00 0.00 C ATOM 46 O CYS A 3 -4.664 4.962 -2.882 1.00 0.00 O ATOM 47 CB CYS A 3 -4.970 2.303 -3.267 1.00 0.00 C ATOM 48 SG CYS A 3 -3.632 2.031 -2.084 1.00 0.00 S ATOM 0 H CYS A 3 -7.099 3.909 -4.486 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.562 2.615 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.326 1.332 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.560 2.818 -4.136 1.00 0.00 H new ATOM 53 N PRO A 4 -6.447 5.207 -1.573 1.00 0.00 N ATOM 54 CA PRO A 4 -6.100 6.597 -1.194 1.00 0.00 C ATOM 55 C PRO A 4 -4.624 6.700 -0.740 1.00 0.00 C ATOM 56 O PRO A 4 -4.083 5.767 -0.181 1.00 0.00 O ATOM 57 CB PRO A 4 -7.119 6.943 -0.067 1.00 0.00 C ATOM 58 CG PRO A 4 -8.300 5.933 -0.237 1.00 0.00 C ATOM 59 CD PRO A 4 -7.694 4.694 -0.941 1.00 0.00 C ATOM 0 HA PRO A 4 -6.171 7.303 -2.021 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.661 6.847 0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.468 7.972 -0.157 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.727 5.664 0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.104 6.367 -0.832 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.481 3.896 -0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.378 4.284 -1.684 1.00 0.00 H new ATOM 67 N ARG A 5 -4.008 7.832 -0.991 1.00 0.00 N ATOM 68 CA ARG A 5 -2.560 7.990 -0.649 1.00 0.00 C ATOM 69 C ARG A 5 -2.340 8.095 0.865 1.00 0.00 C ATOM 70 O ARG A 5 -2.058 9.160 1.379 1.00 0.00 O ATOM 71 CB ARG A 5 -2.042 9.265 -1.322 1.00 0.00 C ATOM 72 CG ARG A 5 -2.184 9.123 -2.840 1.00 0.00 C ATOM 73 CD ARG A 5 -1.678 10.399 -3.518 1.00 0.00 C ATOM 74 NE ARG A 5 -2.552 11.539 -3.119 1.00 0.00 N ATOM 75 CZ ARG A 5 -2.345 12.719 -3.640 1.00 0.00 C ATOM 76 NH1 ARG A 5 -1.382 13.459 -3.164 1.00 0.00 N ATOM 77 NH2 ARG A 5 -3.110 13.119 -4.619 1.00 0.00 N ATOM 0 H ARG A 5 -4.445 8.650 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.022 7.110 -1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.604 10.130 -0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.998 9.433 -1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.616 8.261 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.227 8.946 -3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.646 10.596 -3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.687 10.279 -4.601 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.305 11.399 -2.445 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.805 13.114 -2.397 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.206 14.383 -3.559 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.854 12.513 -4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.963 14.037 -5.038 1.00 0.00 H new ATOM 91 N ILE A 6 -2.473 6.977 1.552 1.00 0.00 N ATOM 92 CA ILE A 6 -2.217 6.932 3.049 1.00 0.00 C ATOM 93 C ILE A 6 -0.914 6.185 3.302 1.00 0.00 C ATOM 94 O ILE A 6 -0.515 5.335 2.531 1.00 0.00 O ATOM 95 CB ILE A 6 -3.384 6.222 3.770 1.00 0.00 C ATOM 96 CG1 ILE A 6 -4.674 7.028 3.490 1.00 0.00 C ATOM 97 CG2 ILE A 6 -3.108 6.183 5.288 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.939 6.335 4.084 1.00 0.00 C ATOM 0 H ILE A 6 -2.749 6.084 1.143 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.141 7.948 3.438 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.491 5.199 3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.576 8.027 3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.799 7.149 2.414 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.932 5.682 5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.182 5.639 5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.014 7.201 5.667 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.821 6.936 3.863 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.054 5.346 3.641 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.827 6.238 5.164 1.00 0.00 H new ATOM 110 N LEU A 7 -0.276 6.530 4.396 1.00 0.00 N ATOM 111 CA LEU A 7 1.043 5.911 4.774 1.00 0.00 C ATOM 112 C LEU A 7 0.826 4.966 5.977 1.00 0.00 C ATOM 113 O LEU A 7 0.580 5.394 7.087 1.00 0.00 O ATOM 114 CB LEU A 7 2.015 7.041 5.181 1.00 0.00 C ATOM 115 CG LEU A 7 2.667 7.766 3.957 1.00 0.00 C ATOM 116 CD1 LEU A 7 3.818 6.927 3.350 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.632 8.078 2.855 1.00 0.00 C ATOM 0 H LEU A 7 -0.618 7.227 5.057 1.00 0.00 H new ATOM 0 HA LEU A 7 1.454 5.348 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.478 7.773 5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.802 6.625 5.810 1.00 0.00 H new ATOM 0 HG LEU A 7 3.069 8.706 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.249 7.460 2.502 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.587 6.765 4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.430 5.965 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.126 8.581 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.185 7.149 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.854 8.725 3.260 1.00 0.00 H new ATOM 129 N MET A 8 0.927 3.704 5.697 1.00 0.00 N ATOM 130 CA MET A 8 0.827 2.626 6.743 1.00 0.00 C ATOM 131 C MET A 8 1.680 1.436 6.291 1.00 0.00 C ATOM 132 O MET A 8 1.866 1.239 5.111 1.00 0.00 O ATOM 133 CB MET A 8 -0.652 2.244 7.000 1.00 0.00 C ATOM 134 CG MET A 8 -1.351 1.515 5.815 1.00 0.00 C ATOM 135 SD MET A 8 -2.770 0.469 6.245 1.00 0.00 S ATOM 136 CE MET A 8 -1.858 -1.009 6.775 1.00 0.00 C ATOM 0 H MET A 8 1.081 3.350 4.753 1.00 0.00 H new ATOM 0 HA MET A 8 1.212 2.982 7.699 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.700 1.604 7.881 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.212 3.150 7.233 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.683 2.266 5.098 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.610 0.897 5.308 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.440 -1.546 7.524 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.685 -1.657 5.916 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.901 -0.712 7.203 1.00 0.00 H new ATOM 146 N GLU A 9 2.171 0.669 7.225 1.00 0.00 N ATOM 147 CA GLU A 9 3.101 -0.459 6.866 1.00 0.00 C ATOM 148 C GLU A 9 2.342 -1.651 6.263 1.00 0.00 C ATOM 149 O GLU A 9 1.136 -1.752 6.361 1.00 0.00 O ATOM 150 CB GLU A 9 3.827 -0.923 8.151 1.00 0.00 C ATOM 151 CG GLU A 9 4.853 0.140 8.624 1.00 0.00 C ATOM 152 CD GLU A 9 6.153 0.071 7.805 1.00 0.00 C ATOM 153 OE1 GLU A 9 6.117 -0.557 6.760 1.00 0.00 O ATOM 154 OE2 GLU A 9 7.115 0.650 8.282 1.00 0.00 O ATOM 0 H GLU A 9 1.974 0.768 8.221 1.00 0.00 H new ATOM 0 HA GLU A 9 3.809 -0.099 6.120 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.097 -1.105 8.940 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.337 -1.868 7.964 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.416 1.135 8.533 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.078 -0.014 9.679 1.00 0.00 H new ATOM 161 N CYS A 10 3.101 -2.528 5.647 1.00 0.00 N ATOM 162 CA CYS A 10 2.521 -3.789 5.069 1.00 0.00 C ATOM 163 C CYS A 10 3.638 -4.833 4.877 1.00 0.00 C ATOM 164 O CYS A 10 4.807 -4.501 4.918 1.00 0.00 O ATOM 165 CB CYS A 10 1.882 -3.459 3.708 1.00 0.00 C ATOM 166 SG CYS A 10 2.861 -2.462 2.555 1.00 0.00 S ATOM 0 H CYS A 10 4.107 -2.425 5.518 1.00 0.00 H new ATOM 0 HA CYS A 10 1.768 -4.195 5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.633 -4.399 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.943 -2.937 3.893 1.00 0.00 H new ATOM 171 N LYS A 11 3.248 -6.084 4.677 1.00 0.00 N ATOM 172 CA LYS A 11 4.200 -7.209 4.428 1.00 0.00 C ATOM 173 C LYS A 11 3.911 -7.660 2.988 1.00 0.00 C ATOM 174 O LYS A 11 4.785 -7.668 2.144 1.00 0.00 O ATOM 175 CB LYS A 11 3.920 -8.299 5.540 1.00 0.00 C ATOM 176 CG LYS A 11 3.997 -9.791 5.078 1.00 0.00 C ATOM 177 CD LYS A 11 5.463 -10.276 4.888 1.00 0.00 C ATOM 178 CE LYS A 11 6.053 -9.786 3.560 1.00 0.00 C ATOM 179 NZ LYS A 11 7.282 -10.562 3.231 1.00 0.00 N ATOM 0 H LYS A 11 2.269 -6.370 4.679 1.00 0.00 H new ATOM 0 HA LYS A 11 5.260 -6.966 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.635 -8.154 6.350 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.928 -8.119 5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.500 -10.423 5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.454 -9.907 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.076 -9.915 5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.493 -11.365 4.920 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.318 -9.898 2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.291 -8.724 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.675 -10.224 2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.986 -10.434 3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.044 -11.571 3.148 1.00 0.00 H new ATOM 193 N LYS A 12 2.658 -7.984 2.729 1.00 0.00 N ATOM 194 CA LYS A 12 2.209 -8.421 1.361 1.00 0.00 C ATOM 195 C LYS A 12 1.070 -7.522 0.907 1.00 0.00 C ATOM 196 O LYS A 12 0.408 -6.881 1.698 1.00 0.00 O ATOM 197 CB LYS A 12 1.755 -9.898 1.359 1.00 0.00 C ATOM 198 CG LYS A 12 0.707 -10.231 2.445 1.00 0.00 C ATOM 199 CD LYS A 12 0.225 -11.697 2.268 1.00 0.00 C ATOM 200 CE LYS A 12 -0.586 -12.167 3.494 1.00 0.00 C ATOM 201 NZ LYS A 12 -1.901 -11.473 3.587 1.00 0.00 N ATOM 0 H LYS A 12 1.913 -7.963 3.425 1.00 0.00 H new ATOM 0 HA LYS A 12 3.050 -8.337 0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.339 -10.139 0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.627 -10.536 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.140 -10.096 3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.139 -9.547 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.388 -11.776 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.085 -12.351 2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.747 -13.243 3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.012 -11.982 4.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.618 -12.134 3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.821 -10.662 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.184 -11.138 2.644 1.00 0.00 H new ATOM 215 N ASP A 13 0.882 -7.507 -0.373 1.00 0.00 N ATOM 216 CA ASP A 13 -0.151 -6.619 -0.974 1.00 0.00 C ATOM 217 C ASP A 13 -1.526 -6.808 -0.314 1.00 0.00 C ATOM 218 O ASP A 13 -2.200 -5.853 0.032 1.00 0.00 O ATOM 219 CB ASP A 13 -0.230 -6.974 -2.478 1.00 0.00 C ATOM 220 CG ASP A 13 1.009 -6.459 -3.233 1.00 0.00 C ATOM 221 OD1 ASP A 13 1.827 -5.816 -2.591 1.00 0.00 O ATOM 222 OD2 ASP A 13 1.066 -6.741 -4.418 1.00 0.00 O ATOM 0 H ASP A 13 1.402 -8.076 -1.041 1.00 0.00 H new ATOM 0 HA ASP A 13 0.126 -5.576 -0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.309 -8.055 -2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.131 -6.539 -2.911 1.00 0.00 H new ATOM 227 N SER A 14 -1.892 -8.043 -0.148 1.00 0.00 N ATOM 228 CA SER A 14 -3.261 -8.371 0.361 1.00 0.00 C ATOM 229 C SER A 14 -3.445 -8.005 1.841 1.00 0.00 C ATOM 230 O SER A 14 -4.502 -8.221 2.393 1.00 0.00 O ATOM 231 CB SER A 14 -3.485 -9.873 0.150 1.00 0.00 C ATOM 232 OG SER A 14 -2.320 -10.473 0.679 1.00 0.00 O ATOM 0 H SER A 14 -1.301 -8.851 -0.343 1.00 0.00 H new ATOM 0 HA SER A 14 -3.994 -7.781 -0.189 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.381 -10.219 0.666 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.613 -10.113 -0.906 1.00 0.00 H new ATOM 0 HG SER A 14 -2.382 -11.447 0.585 1.00 0.00 H new ATOM 238 N ASP A 15 -2.426 -7.463 2.456 1.00 0.00 N ATOM 239 CA ASP A 15 -2.553 -7.066 3.904 1.00 0.00 C ATOM 240 C ASP A 15 -3.336 -5.752 4.046 1.00 0.00 C ATOM 241 O ASP A 15 -3.955 -5.511 5.062 1.00 0.00 O ATOM 242 CB ASP A 15 -1.138 -6.875 4.494 1.00 0.00 C ATOM 243 CG ASP A 15 -0.422 -8.223 4.650 1.00 0.00 C ATOM 244 OD1 ASP A 15 -1.107 -9.231 4.588 1.00 0.00 O ATOM 245 OD2 ASP A 15 0.782 -8.166 4.826 1.00 0.00 O ATOM 0 H ASP A 15 -1.518 -7.277 2.030 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.090 -7.850 4.437 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.554 -6.222 3.845 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.208 -6.382 5.463 1.00 0.00 H new ATOM 250 N CYS A 16 -3.297 -4.928 3.029 1.00 0.00 N ATOM 251 CA CYS A 16 -3.969 -3.586 3.120 1.00 0.00 C ATOM 252 C CYS A 16 -5.483 -3.685 2.888 1.00 0.00 C ATOM 253 O CYS A 16 -5.982 -4.690 2.424 1.00 0.00 O ATOM 254 CB CYS A 16 -3.338 -2.685 2.053 1.00 0.00 C ATOM 255 SG CYS A 16 -1.535 -2.606 2.037 1.00 0.00 S ATOM 0 H CYS A 16 -2.832 -5.121 2.142 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.828 -3.179 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.674 -3.027 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.724 -1.674 2.187 1.00 0.00 H new ATOM 260 N LEU A 17 -6.183 -2.622 3.230 1.00 0.00 N ATOM 261 CA LEU A 17 -7.676 -2.566 3.016 1.00 0.00 C ATOM 262 C LEU A 17 -7.933 -2.067 1.581 1.00 0.00 C ATOM 263 O LEU A 17 -7.009 -1.744 0.860 1.00 0.00 O ATOM 264 CB LEU A 17 -8.303 -1.588 4.089 1.00 0.00 C ATOM 265 CG LEU A 17 -9.055 -2.369 5.217 1.00 0.00 C ATOM 266 CD1 LEU A 17 -9.253 -1.471 6.450 1.00 0.00 C ATOM 267 CD2 LEU A 17 -10.445 -2.822 4.727 1.00 0.00 C ATOM 0 H LEU A 17 -5.783 -1.784 3.651 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.137 -3.546 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.514 -0.980 4.532 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.995 -0.904 3.597 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.450 -3.237 5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.778 -2.029 7.226 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.282 -1.151 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.840 -0.596 6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.953 -3.364 5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -11.035 -1.949 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.331 -3.474 3.861 1.00 0.00 H new ATOM 279 N ALA A 18 -9.185 -2.018 1.201 1.00 0.00 N ATOM 280 CA ALA A 18 -9.529 -1.558 -0.182 1.00 0.00 C ATOM 281 C ALA A 18 -8.738 -2.360 -1.226 1.00 0.00 C ATOM 282 O ALA A 18 -8.340 -3.480 -0.977 1.00 0.00 O ATOM 283 CB ALA A 18 -9.200 -0.064 -0.315 1.00 0.00 C ATOM 0 H ALA A 18 -9.981 -2.275 1.784 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.593 -1.717 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.449 0.275 -1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.780 0.503 0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.137 0.092 -0.132 1.00 0.00 H new ATOM 289 N GLU A 19 -8.527 -1.768 -2.376 1.00 0.00 N ATOM 290 CA GLU A 19 -7.746 -2.454 -3.461 1.00 0.00 C ATOM 291 C GLU A 19 -6.255 -2.075 -3.336 1.00 0.00 C ATOM 292 O GLU A 19 -5.530 -2.145 -4.307 1.00 0.00 O ATOM 293 CB GLU A 19 -8.286 -1.956 -4.821 1.00 0.00 C ATOM 294 CG GLU A 19 -9.663 -2.575 -5.111 1.00 0.00 C ATOM 295 CD GLU A 19 -10.678 -2.112 -4.064 1.00 0.00 C ATOM 296 OE1 GLU A 19 -10.724 -2.758 -3.030 1.00 0.00 O ATOM 297 OE2 GLU A 19 -11.353 -1.140 -4.358 1.00 0.00 O ATOM 0 H GLU A 19 -8.862 -0.835 -2.614 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.848 -3.536 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.364 -0.869 -4.812 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.587 -2.219 -5.615 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.998 -2.285 -6.107 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.591 -3.663 -5.103 1.00 0.00 H new ATOM 304 N CYS A 20 -5.809 -1.682 -2.152 1.00 0.00 N ATOM 305 CA CYS A 20 -4.382 -1.262 -2.013 1.00 0.00 C ATOM 306 C CYS A 20 -3.440 -2.453 -2.153 1.00 0.00 C ATOM 307 O CYS A 20 -3.811 -3.602 -2.013 1.00 0.00 O ATOM 308 CB CYS A 20 -4.171 -0.570 -0.635 1.00 0.00 C ATOM 309 SG CYS A 20 -4.574 1.187 -0.507 1.00 0.00 S ATOM 0 H CYS A 20 -6.366 -1.638 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.152 -0.558 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.767 -1.106 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.126 -0.696 -0.353 1.00 0.00 H new ATOM 314 N VAL A 21 -2.215 -2.092 -2.433 1.00 0.00 N ATOM 315 CA VAL A 21 -1.093 -3.072 -2.567 1.00 0.00 C ATOM 316 C VAL A 21 0.127 -2.504 -1.851 1.00 0.00 C ATOM 317 O VAL A 21 0.192 -1.321 -1.587 1.00 0.00 O ATOM 318 CB VAL A 21 -0.780 -3.290 -4.051 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.010 -3.899 -4.721 1.00 0.00 C ATOM 320 CG2 VAL A 21 -0.456 -1.953 -4.732 1.00 0.00 C ATOM 0 H VAL A 21 -1.936 -1.122 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.368 -4.029 -2.125 1.00 0.00 H new ATOM 0 HB VAL A 21 0.081 -3.952 -4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.805 -4.061 -5.779 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.248 -4.851 -4.247 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.856 -3.220 -4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.236 -2.125 -5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.312 -1.283 -4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.410 -1.500 -4.250 1.00 0.00 H new ATOM 330 N CYS A 22 1.079 -3.351 -1.554 1.00 0.00 N ATOM 331 CA CYS A 22 2.288 -2.887 -0.771 1.00 0.00 C ATOM 332 C CYS A 22 3.328 -2.265 -1.732 1.00 0.00 C ATOM 333 O CYS A 22 3.973 -2.966 -2.486 1.00 0.00 O ATOM 334 CB CYS A 22 2.875 -4.090 0.003 1.00 0.00 C ATOM 335 SG CYS A 22 3.938 -3.752 1.429 1.00 0.00 S ATOM 0 H CYS A 22 1.082 -4.338 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 22 2.003 -2.119 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.042 -4.704 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.446 -4.694 -0.703 1.00 0.00 H new ATOM 340 N LEU A 23 3.465 -0.955 -1.680 1.00 0.00 N ATOM 341 CA LEU A 23 4.405 -0.246 -2.605 1.00 0.00 C ATOM 342 C LEU A 23 5.875 -0.550 -2.246 1.00 0.00 C ATOM 343 O LEU A 23 6.161 -1.266 -1.307 1.00 0.00 O ATOM 344 CB LEU A 23 4.159 1.283 -2.507 1.00 0.00 C ATOM 345 CG LEU A 23 2.744 1.721 -2.986 1.00 0.00 C ATOM 346 CD1 LEU A 23 2.682 3.273 -2.930 1.00 0.00 C ATOM 347 CD2 LEU A 23 2.444 1.222 -4.429 1.00 0.00 C ATOM 0 H LEU A 23 2.962 -0.348 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 23 4.220 -0.596 -3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.297 1.599 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.911 1.802 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 23 1.990 1.279 -2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.700 3.610 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.855 3.607 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.448 3.692 -3.583 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.447 1.548 -4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.182 1.635 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.493 0.133 -4.455 1.00 0.00 H new ATOM 359 N GLU A 24 6.765 0.016 -3.027 1.00 0.00 N ATOM 360 CA GLU A 24 8.231 -0.237 -2.860 1.00 0.00 C ATOM 361 C GLU A 24 8.752 -0.079 -1.424 1.00 0.00 C ATOM 362 O GLU A 24 9.580 -0.847 -0.980 1.00 0.00 O ATOM 363 CB GLU A 24 8.987 0.737 -3.814 1.00 0.00 C ATOM 364 CG GLU A 24 10.400 0.205 -4.122 1.00 0.00 C ATOM 365 CD GLU A 24 10.329 -1.044 -5.017 1.00 0.00 C ATOM 366 OE1 GLU A 24 9.274 -1.257 -5.595 1.00 0.00 O ATOM 367 OE2 GLU A 24 11.344 -1.717 -5.072 1.00 0.00 O ATOM 0 H GLU A 24 6.531 0.655 -3.787 1.00 0.00 H new ATOM 0 HA GLU A 24 8.412 -1.283 -3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.426 0.855 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.056 1.724 -3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.986 0.980 -4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.913 -0.037 -3.191 1.00 0.00 H new ATOM 374 N HIS A 25 8.261 0.899 -0.733 1.00 0.00 N ATOM 375 CA HIS A 25 8.772 1.186 0.648 1.00 0.00 C ATOM 376 C HIS A 25 8.275 0.146 1.651 1.00 0.00 C ATOM 377 O HIS A 25 8.695 0.135 2.790 1.00 0.00 O ATOM 378 CB HIS A 25 8.268 2.567 1.085 1.00 0.00 C ATOM 379 CG HIS A 25 8.689 3.616 0.047 1.00 0.00 C ATOM 380 ND1 HIS A 25 9.884 4.020 -0.130 1.00 0.00 N ATOM 381 CD2 HIS A 25 7.937 4.328 -0.879 1.00 0.00 C ATOM 382 CE1 HIS A 25 9.929 4.899 -1.064 1.00 0.00 C ATOM 383 NE2 HIS A 25 8.737 5.140 -1.580 1.00 0.00 N ATOM 0 H HIS A 25 7.522 1.523 -1.057 1.00 0.00 H new ATOM 0 HA HIS A 25 9.861 1.155 0.625 1.00 0.00 H new ATOM 0 HB2 HIS A 25 7.183 2.555 1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 25 8.676 2.823 2.063 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.869 4.240 -1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.836 5.385 -1.390 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.488 5.786 -2.329 1.00 0.00 H new ATOM 391 N GLY A 26 7.386 -0.711 1.214 1.00 0.00 N ATOM 392 CA GLY A 26 6.798 -1.731 2.144 1.00 0.00 C ATOM 393 C GLY A 26 5.576 -1.146 2.861 1.00 0.00 C ATOM 394 O GLY A 26 5.167 -1.637 3.895 1.00 0.00 O ATOM 0 H GLY A 26 7.041 -0.751 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.510 -2.621 1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.545 -2.041 2.875 1.00 0.00 H new ATOM 398 N TYR A 27 5.015 -0.096 2.288 1.00 0.00 N ATOM 399 CA TYR A 27 3.765 0.551 2.841 1.00 0.00 C ATOM 400 C TYR A 27 2.659 0.466 1.774 1.00 0.00 C ATOM 401 O TYR A 27 2.933 0.401 0.597 1.00 0.00 O ATOM 402 CB TYR A 27 4.013 2.052 3.135 1.00 0.00 C ATOM 403 CG TYR A 27 4.955 2.269 4.347 1.00 0.00 C ATOM 404 CD1 TYR A 27 6.301 1.830 4.300 1.00 0.00 C ATOM 405 CD2 TYR A 27 4.499 2.941 5.521 1.00 0.00 C ATOM 406 CE1 TYR A 27 7.173 2.053 5.392 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.372 3.162 6.610 1.00 0.00 C ATOM 408 CZ TYR A 27 6.714 2.721 6.552 1.00 0.00 C ATOM 409 OH TYR A 27 7.568 2.948 7.612 1.00 0.00 O ATOM 0 H TYR A 27 5.377 0.349 1.444 1.00 0.00 H new ATOM 0 HA TYR A 27 3.482 0.038 3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.445 2.526 2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.060 2.544 3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.666 1.319 3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.476 3.284 5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.196 1.711 5.340 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.012 3.671 7.492 1.00 0.00 H new ATOM 0 HH TYR A 27 7.995 2.106 7.875 1.00 0.00 H new ATOM 419 N CYS A 28 1.441 0.478 2.229 1.00 0.00 N ATOM 420 CA CYS A 28 0.277 0.435 1.293 1.00 0.00 C ATOM 421 C CYS A 28 0.212 1.703 0.434 1.00 0.00 C ATOM 422 O CYS A 28 0.605 2.765 0.876 1.00 0.00 O ATOM 423 CB CYS A 28 -1.000 0.339 2.133 1.00 0.00 C ATOM 424 SG CYS A 28 -1.120 -1.062 3.262 1.00 0.00 S ATOM 0 H CYS A 28 1.195 0.516 3.218 1.00 0.00 H new ATOM 0 HA CYS A 28 0.382 -0.423 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.094 1.255 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.852 0.304 1.454 1.00 0.00 H new ATOM 429 N GLY A 29 -0.279 1.579 -0.785 1.00 0.00 N ATOM 430 CA GLY A 29 -0.414 2.782 -1.665 1.00 0.00 C ATOM 431 C GLY A 29 -0.507 2.344 -3.131 1.00 0.00 C ATOM 432 O GLY A 29 -0.479 1.141 -3.339 1.00 0.00 O ATOM 433 OXT GLY A 29 -0.596 3.236 -3.958 1.00 0.00 O ATOM 0 H GLY A 29 -0.588 0.701 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.303 3.349 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.442 3.443 -1.527 1.00 0.00 H new TER 437 GLY A 29