USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 1 ARG N :NH3+ -177:sc= 0.0813 (180deg=0.0796) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -0.0411 (180deg=-0.395) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -4.92! C(o=-4.9!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.208 1.215 5.739 1.00 0.00 N ATOM 2 CA ARG A 1 -7.332 2.052 5.245 1.00 0.00 C ATOM 3 C ARG A 1 -8.192 1.286 4.243 1.00 0.00 C ATOM 4 O ARG A 1 -8.089 0.064 4.129 1.00 0.00 O ATOM 5 CB ARG A 1 -6.752 3.312 4.595 1.00 0.00 C ATOM 6 CG ARG A 1 -7.238 4.603 5.232 1.00 0.00 C ATOM 7 CD ARG A 1 -6.589 4.834 6.588 1.00 0.00 C ATOM 8 NE ARG A 1 -6.390 6.255 6.864 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.660 6.719 7.876 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.058 5.879 8.710 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.532 8.026 8.055 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.671 1.743 6.456 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.585 0.343 6.162 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.581 0.972 4.946 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.973 2.324 6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.664 3.274 4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.013 3.318 3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.015 5.442 4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.321 4.568 5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.213 4.397 7.368 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.629 4.320 6.623 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.837 6.931 6.245 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.154 4.872 8.577 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.500 6.241 9.483 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.993 8.676 7.418 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.973 8.382 8.830 1.00 0.00 H new ATOM 27 N VAL A 2 -9.040 2.011 3.521 1.00 0.00 N ATOM 28 CA VAL A 2 -9.917 1.399 2.530 1.00 0.00 C ATOM 29 C VAL A 2 -9.119 0.843 1.355 1.00 0.00 C ATOM 30 O VAL A 2 -8.841 1.554 0.388 1.00 0.00 O ATOM 31 CB VAL A 2 -10.955 2.406 1.999 1.00 0.00 C ATOM 32 CG1 VAL A 2 -11.983 1.703 1.125 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.632 3.133 3.152 1.00 0.00 C ATOM 0 H VAL A 2 -9.138 3.023 3.604 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.436 0.582 3.031 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.437 3.145 1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.708 2.430 0.759 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.481 1.234 0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.498 0.941 1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.362 3.840 2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.137 2.409 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.883 3.671 3.733 1.00 0.00 H new ATOM 43 N CYS A 3 -8.755 -0.432 1.445 1.00 0.00 N ATOM 44 CA CYS A 3 -7.988 -1.085 0.390 1.00 0.00 C ATOM 45 C CYS A 3 -7.888 -2.590 0.645 1.00 0.00 C ATOM 46 O CYS A 3 -7.534 -3.014 1.744 1.00 0.00 O ATOM 47 CB CYS A 3 -6.588 -0.473 0.290 1.00 0.00 C ATOM 48 SG CYS A 3 -5.507 -0.834 1.712 1.00 0.00 S ATOM 0 H CYS A 3 -8.979 -1.034 2.238 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.508 -0.929 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.108 -0.839 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.683 0.608 0.187 1.00 0.00 H new ATOM 53 N PRO A 4 -8.200 -3.419 -0.369 1.00 0.00 N ATOM 54 CA PRO A 4 -8.142 -4.879 -0.241 1.00 0.00 C ATOM 55 C PRO A 4 -6.887 -5.356 0.482 1.00 0.00 C ATOM 56 O PRO A 4 -5.797 -4.824 0.273 1.00 0.00 O ATOM 57 CB PRO A 4 -8.132 -5.346 -1.694 1.00 0.00 C ATOM 58 CG PRO A 4 -8.911 -4.308 -2.422 1.00 0.00 C ATOM 59 CD PRO A 4 -8.633 -3.004 -1.719 1.00 0.00 C ATOM 0 HA PRO A 4 -8.969 -5.273 0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.115 -5.423 -2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.588 -6.331 -1.798 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.610 -4.258 -3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.976 -4.539 -2.407 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.859 -2.431 -2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.521 -2.374 -1.678 1.00 0.00 H new ATOM 67 N ARG A 5 -7.049 -6.363 1.335 1.00 0.00 N ATOM 68 CA ARG A 5 -5.928 -6.910 2.089 1.00 0.00 C ATOM 69 C ARG A 5 -4.996 -7.700 1.177 1.00 0.00 C ATOM 70 O ARG A 5 -5.047 -8.930 1.134 1.00 0.00 O ATOM 71 CB ARG A 5 -6.436 -7.806 3.219 1.00 0.00 C ATOM 72 CG ARG A 5 -7.593 -7.202 4.000 1.00 0.00 C ATOM 73 CD ARG A 5 -7.850 -7.960 5.293 1.00 0.00 C ATOM 74 NE ARG A 5 -9.276 -8.068 5.589 1.00 0.00 N ATOM 75 CZ ARG A 5 -9.760 -8.534 6.738 1.00 0.00 C ATOM 76 NH1 ARG A 5 -8.938 -8.937 7.699 1.00 0.00 N ATOM 77 NH2 ARG A 5 -11.071 -8.599 6.926 1.00 0.00 N ATOM 0 H ARG A 5 -7.944 -6.815 1.521 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.369 -6.079 2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.751 -8.762 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.614 -8.013 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.375 -6.158 4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.493 -7.213 3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.418 -8.958 5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.346 -7.454 6.116 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.939 -7.769 4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.929 -8.891 7.559 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.316 -9.293 8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.708 -8.292 6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.443 -8.956 7.806 1.00 0.00 H new ATOM 91 N ILE A 6 -4.144 -6.985 0.450 1.00 0.00 N ATOM 92 CA ILE A 6 -3.197 -7.617 -0.461 1.00 0.00 C ATOM 93 C ILE A 6 -1.826 -6.954 -0.373 1.00 0.00 C ATOM 94 O ILE A 6 -1.696 -5.747 -0.581 1.00 0.00 O ATOM 95 CB ILE A 6 -3.694 -7.556 -1.918 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.144 -8.033 -2.007 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.798 -8.395 -2.818 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.708 -7.993 -3.410 1.00 0.00 C ATOM 0 H ILE A 6 -4.090 -5.967 0.474 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.113 -8.661 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.652 -6.521 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.206 -9.053 -1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.762 -7.413 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.161 -8.342 -3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.778 -8.013 -2.774 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.812 -9.431 -2.481 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.740 -8.345 -3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.678 -6.970 -3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.113 -8.635 -4.060 1.00 0.00 H new ATOM 110 N LEU A 7 -0.807 -7.750 -0.067 1.00 0.00 N ATOM 111 CA LEU A 7 0.556 -7.240 0.048 1.00 0.00 C ATOM 112 C LEU A 7 0.991 -6.555 -1.244 1.00 0.00 C ATOM 113 O LEU A 7 0.690 -7.028 -2.339 1.00 0.00 O ATOM 114 CB LEU A 7 1.521 -8.379 0.383 1.00 0.00 C ATOM 115 CG LEU A 7 1.219 -9.121 1.686 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.184 -10.282 1.873 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.288 -8.169 2.873 1.00 0.00 C ATOM 0 H LEU A 7 -0.898 -8.751 0.106 1.00 0.00 H new ATOM 0 HA LEU A 7 0.576 -6.505 0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.510 -9.097 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.531 -7.974 0.439 1.00 0.00 H new ATOM 0 HG LEU A 7 0.207 -9.521 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.955 -10.799 2.805 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.084 -10.976 1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.206 -9.904 1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.070 -8.715 3.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.287 -7.738 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.556 -7.372 2.743 1.00 0.00 H new ATOM 129 N LEU A 8 1.703 -5.441 -1.109 1.00 0.00 N ATOM 130 CA LEU A 8 2.177 -4.697 -2.271 1.00 0.00 C ATOM 131 C LEU A 8 3.308 -3.752 -1.884 1.00 0.00 C ATOM 132 O LEU A 8 3.128 -2.864 -1.052 1.00 0.00 O ATOM 133 CB LEU A 8 1.027 -3.910 -2.903 1.00 0.00 C ATOM 134 CG LEU A 8 1.014 -3.901 -4.435 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.290 -4.477 -4.966 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.228 -2.490 -4.964 1.00 0.00 C ATOM 0 H LEU A 8 1.964 -5.035 -0.211 1.00 0.00 H new ATOM 0 HA LEU A 8 2.559 -5.411 -3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.084 -4.326 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.074 -2.880 -2.549 1.00 0.00 H new ATOM 0 HG LEU A 8 1.833 -4.529 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.278 -4.461 -6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.402 -5.504 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.126 -3.879 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.216 -2.504 -6.054 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.432 -1.840 -4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.190 -2.113 -4.617 1.00 0.00 H new ATOM 148 N GLU A 9 4.475 -3.953 -2.490 1.00 0.00 N ATOM 149 CA GLU A 9 5.642 -3.123 -2.206 1.00 0.00 C ATOM 150 C GLU A 9 5.834 -2.055 -3.276 1.00 0.00 C ATOM 151 O GLU A 9 5.783 -2.343 -4.471 1.00 0.00 O ATOM 152 CB GLU A 9 6.896 -3.994 -2.112 1.00 0.00 C ATOM 153 CG GLU A 9 7.181 -4.786 -3.377 1.00 0.00 C ATOM 154 CD GLU A 9 8.519 -5.500 -3.330 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.552 -4.813 -3.191 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.532 -6.744 -3.431 1.00 0.00 O ATOM 0 H GLU A 9 4.638 -4.685 -3.182 1.00 0.00 H new ATOM 0 HA GLU A 9 5.475 -2.624 -1.252 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.754 -3.359 -1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.786 -4.686 -1.277 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.388 -5.518 -3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.162 -4.113 -4.234 1.00 0.00 H new ATOM 163 N CYS A 10 6.051 -0.818 -2.836 1.00 0.00 N ATOM 164 CA CYS A 10 6.245 0.296 -3.759 1.00 0.00 C ATOM 165 C CYS A 10 7.036 1.422 -3.098 1.00 0.00 C ATOM 166 O CYS A 10 7.126 1.495 -1.872 1.00 0.00 O ATOM 167 CB CYS A 10 4.894 0.828 -4.254 1.00 0.00 C ATOM 168 SG CYS A 10 3.441 0.014 -3.508 1.00 0.00 S ATOM 0 H CYS A 10 6.097 -0.563 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 10 6.814 -0.073 -4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.841 1.897 -4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.845 0.709 -5.336 1.00 0.00 H new ATOM 173 N LYS A 11 7.605 2.299 -3.919 1.00 0.00 N ATOM 174 CA LYS A 11 8.385 3.425 -3.416 1.00 0.00 C ATOM 175 C LYS A 11 7.473 4.586 -3.028 1.00 0.00 C ATOM 176 O LYS A 11 7.364 4.937 -1.854 1.00 0.00 O ATOM 177 CB LYS A 11 9.397 3.883 -4.472 1.00 0.00 C ATOM 178 CG LYS A 11 10.845 3.721 -4.036 1.00 0.00 C ATOM 179 CD LYS A 11 11.542 2.601 -4.798 1.00 0.00 C ATOM 180 CE LYS A 11 12.762 3.111 -5.551 1.00 0.00 C ATOM 181 NZ LYS A 11 13.751 3.751 -4.640 1.00 0.00 N ATOM 0 H LYS A 11 7.541 2.252 -4.936 1.00 0.00 H new ATOM 0 HA LYS A 11 8.923 3.097 -2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.236 3.315 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.213 4.931 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.380 4.657 -4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.882 3.511 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.844 1.819 -4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.843 2.148 -5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.236 2.282 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.447 3.830 -6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.705 3.657 -5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.520 4.759 -4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.719 3.285 -3.711 1.00 0.00 H new ATOM 195 N LYS A 12 6.816 5.171 -4.024 1.00 0.00 N ATOM 196 CA LYS A 12 5.906 6.288 -3.790 1.00 0.00 C ATOM 197 C LYS A 12 4.560 5.786 -3.279 1.00 0.00 C ATOM 198 O LYS A 12 3.973 4.869 -3.854 1.00 0.00 O ATOM 199 CB LYS A 12 5.715 7.090 -5.079 1.00 0.00 C ATOM 200 CG LYS A 12 4.834 8.317 -4.909 1.00 0.00 C ATOM 201 CD LYS A 12 4.958 9.260 -6.096 1.00 0.00 C ATOM 202 CE LYS A 12 6.386 9.748 -6.277 1.00 0.00 C ATOM 203 NZ LYS A 12 6.987 9.251 -7.547 1.00 0.00 N ATOM 0 H LYS A 12 6.896 4.891 -5.001 1.00 0.00 H new ATOM 0 HA LYS A 12 6.343 6.937 -3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.691 7.403 -5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.278 6.442 -5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.795 8.008 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.112 8.842 -3.995 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.630 8.750 -7.002 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.296 10.114 -5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.401 10.838 -6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.992 9.416 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.961 9.606 -7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.997 8.211 -7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.423 9.589 -8.353 1.00 0.00 H new ATOM 217 N ASP A 13 4.077 6.381 -2.192 1.00 0.00 N ATOM 218 CA ASP A 13 2.802 5.977 -1.605 1.00 0.00 C ATOM 219 C ASP A 13 1.683 6.015 -2.636 1.00 0.00 C ATOM 220 O ASP A 13 0.808 5.149 -2.645 1.00 0.00 O ATOM 221 CB ASP A 13 2.449 6.864 -0.410 1.00 0.00 C ATOM 222 CG ASP A 13 3.579 6.959 0.597 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.727 7.219 0.178 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.317 6.771 1.804 1.00 0.00 O ATOM 0 H ASP A 13 4.547 7.142 -1.701 1.00 0.00 H new ATOM 0 HA ASP A 13 2.910 4.950 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.198 7.864 -0.765 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.561 6.468 0.082 1.00 0.00 H new ATOM 229 N SER A 14 1.724 7.013 -3.509 1.00 0.00 N ATOM 230 CA SER A 14 0.721 7.160 -4.556 1.00 0.00 C ATOM 231 C SER A 14 0.566 5.862 -5.345 1.00 0.00 C ATOM 232 O SER A 14 -0.526 5.530 -5.806 1.00 0.00 O ATOM 233 CB SER A 14 1.100 8.303 -5.500 1.00 0.00 C ATOM 234 OG SER A 14 1.025 9.555 -4.841 1.00 0.00 O ATOM 0 H SER A 14 2.444 7.735 -3.513 1.00 0.00 H new ATOM 0 HA SER A 14 -0.232 7.393 -4.082 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.111 8.147 -5.877 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.434 8.302 -6.363 1.00 0.00 H new ATOM 0 HG SER A 14 1.273 10.269 -5.465 1.00 0.00 H new ATOM 239 N ASP A 15 1.672 5.139 -5.503 1.00 0.00 N ATOM 240 CA ASP A 15 1.672 3.882 -6.246 1.00 0.00 C ATOM 241 C ASP A 15 0.570 2.944 -5.760 1.00 0.00 C ATOM 242 O ASP A 15 0.000 2.187 -6.546 1.00 0.00 O ATOM 243 CB ASP A 15 3.032 3.195 -6.122 1.00 0.00 C ATOM 244 CG ASP A 15 3.453 2.512 -7.409 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.571 2.230 -8.246 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.664 2.261 -7.579 1.00 0.00 O ATOM 0 H ASP A 15 2.582 5.403 -5.125 1.00 0.00 H new ATOM 0 HA ASP A 15 1.479 4.116 -7.293 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.784 3.932 -5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.993 2.459 -5.319 1.00 0.00 H new ATOM 251 N CYS A 16 0.285 2.981 -4.461 1.00 0.00 N ATOM 252 CA CYS A 16 -0.737 2.115 -3.879 1.00 0.00 C ATOM 253 C CYS A 16 -2.031 2.181 -4.678 1.00 0.00 C ATOM 254 O CYS A 16 -2.163 2.975 -5.610 1.00 0.00 O ATOM 255 CB CYS A 16 -0.998 2.487 -2.415 1.00 0.00 C ATOM 256 SG CYS A 16 -1.522 1.092 -1.360 1.00 0.00 S ATOM 0 H CYS A 16 0.746 3.599 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.364 1.092 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.090 2.921 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.766 3.260 -2.381 1.00 0.00 H new ATOM 261 N LEU A 17 -2.978 1.332 -4.311 1.00 0.00 N ATOM 262 CA LEU A 17 -4.265 1.278 -4.994 1.00 0.00 C ATOM 263 C LEU A 17 -5.400 1.659 -4.051 1.00 0.00 C ATOM 264 O LEU A 17 -5.190 1.836 -2.851 1.00 0.00 O ATOM 265 CB LEU A 17 -4.505 -0.122 -5.563 1.00 0.00 C ATOM 266 CG LEU A 17 -4.816 -1.204 -4.527 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.496 -2.394 -5.186 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.546 -1.641 -3.815 1.00 0.00 C ATOM 0 H LEU A 17 -2.881 0.669 -3.542 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.243 1.997 -5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.332 -0.072 -6.271 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.622 -0.424 -6.126 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.498 -0.786 -3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.710 -3.153 -4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.428 -2.070 -5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.839 -2.813 -5.948 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.786 -2.411 -3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.840 -2.041 -4.543 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.100 -0.785 -3.309 1.00 0.00 H new ATOM 280 N ALA A 18 -6.604 1.782 -4.602 1.00 0.00 N ATOM 281 CA ALA A 18 -7.771 2.141 -3.807 1.00 0.00 C ATOM 282 C ALA A 18 -7.492 3.394 -2.968 1.00 0.00 C ATOM 283 O ALA A 18 -7.105 4.429 -3.510 1.00 0.00 O ATOM 284 CB ALA A 18 -8.186 0.962 -2.935 1.00 0.00 C ATOM 0 H ALA A 18 -6.796 1.639 -5.594 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.599 2.377 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.059 1.237 -2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.431 0.109 -3.568 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.365 0.695 -2.269 1.00 0.00 H new ATOM 290 N GLU A 19 -7.681 3.303 -1.653 1.00 0.00 N ATOM 291 CA GLU A 19 -7.438 4.436 -0.772 1.00 0.00 C ATOM 292 C GLU A 19 -6.434 4.072 0.318 1.00 0.00 C ATOM 293 O GLU A 19 -6.723 4.196 1.509 1.00 0.00 O ATOM 294 CB GLU A 19 -8.751 4.907 -0.140 1.00 0.00 C ATOM 295 CG GLU A 19 -8.844 6.417 0.015 1.00 0.00 C ATOM 296 CD GLU A 19 -10.086 6.997 -0.631 1.00 0.00 C ATOM 297 OE1 GLU A 19 -10.584 6.396 -1.606 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.563 8.052 -0.162 1.00 0.00 O ATOM 0 H GLU A 19 -8.000 2.458 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.019 5.247 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.584 4.561 -0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.860 4.442 0.840 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.839 6.670 1.075 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.961 6.878 -0.427 1.00 0.00 H new ATOM 305 N CYS A 20 -5.249 3.629 -0.094 1.00 0.00 N ATOM 306 CA CYS A 20 -4.206 3.257 0.849 1.00 0.00 C ATOM 307 C CYS A 20 -2.881 3.871 0.430 1.00 0.00 C ATOM 308 O CYS A 20 -2.829 4.673 -0.502 1.00 0.00 O ATOM 309 CB CYS A 20 -4.083 1.734 0.937 1.00 0.00 C ATOM 310 SG CYS A 20 -4.939 1.001 2.369 1.00 0.00 S ATOM 0 H CYS A 20 -4.990 3.520 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.474 3.638 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.484 1.294 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.027 1.467 0.983 1.00 0.00 H new ATOM 315 N VAL A 21 -1.810 3.499 1.116 1.00 0.00 N ATOM 316 CA VAL A 21 -0.496 4.031 0.795 1.00 0.00 C ATOM 317 C VAL A 21 0.538 2.921 0.647 1.00 0.00 C ATOM 318 O VAL A 21 0.357 1.808 1.138 1.00 0.00 O ATOM 319 CB VAL A 21 -0.015 5.037 1.861 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.021 6.167 2.017 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.225 4.340 3.193 1.00 0.00 C ATOM 0 H VAL A 21 -1.825 2.837 1.892 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.597 4.549 -0.159 1.00 0.00 H new ATOM 0 HB VAL A 21 0.932 5.463 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.667 6.868 2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.135 6.686 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.983 5.758 2.325 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.564 5.069 3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.703 3.882 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.986 3.570 3.069 1.00 0.00 H new ATOM 331 N CYS A 22 1.625 3.253 -0.031 1.00 0.00 N ATOM 332 CA CYS A 22 2.721 2.317 -0.263 1.00 0.00 C ATOM 333 C CYS A 22 3.846 2.573 0.735 1.00 0.00 C ATOM 334 O CYS A 22 4.245 3.717 0.953 1.00 0.00 O ATOM 335 CB CYS A 22 3.243 2.455 -1.700 1.00 0.00 C ATOM 336 SG CYS A 22 2.257 1.556 -2.937 1.00 0.00 S ATOM 0 H CYS A 22 1.775 4.177 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 22 2.352 1.301 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.266 3.512 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.271 2.094 -1.738 1.00 0.00 H new ATOM 341 N LEU A 23 4.339 1.506 1.354 1.00 0.00 N ATOM 342 CA LEU A 23 5.402 1.622 2.345 1.00 0.00 C ATOM 343 C LEU A 23 6.765 1.286 1.747 1.00 0.00 C ATOM 344 O LEU A 23 6.879 0.423 0.875 1.00 0.00 O ATOM 345 CB LEU A 23 5.110 0.705 3.533 1.00 0.00 C ATOM 346 CG LEU A 23 3.659 0.726 4.021 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.277 -0.616 4.631 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.454 1.849 5.027 1.00 0.00 C ATOM 0 H LEU A 23 4.020 0.552 1.187 1.00 0.00 H new ATOM 0 HA LEU A 23 5.433 2.657 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.371 -0.317 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.761 0.988 4.360 1.00 0.00 H new ATOM 0 HG LEU A 23 3.010 0.907 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.242 -0.580 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.385 -1.400 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.930 -0.830 5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.418 1.851 5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.113 1.697 5.881 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.684 2.805 4.557 1.00 0.00 H new ATOM 360 N GLU A 24 7.792 1.982 2.225 1.00 0.00 N ATOM 361 CA GLU A 24 9.157 1.778 1.748 1.00 0.00 C ATOM 362 C GLU A 24 9.591 0.324 1.899 1.00 0.00 C ATOM 363 O GLU A 24 10.142 -0.266 0.969 1.00 0.00 O ATOM 364 CB GLU A 24 10.123 2.689 2.508 1.00 0.00 C ATOM 365 CG GLU A 24 10.063 2.518 4.016 1.00 0.00 C ATOM 366 CD GLU A 24 10.941 3.511 4.751 1.00 0.00 C ATOM 367 OE1 GLU A 24 10.800 4.727 4.503 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.772 3.072 5.575 1.00 0.00 O ATOM 0 H GLU A 24 7.704 2.697 2.947 1.00 0.00 H new ATOM 0 HA GLU A 24 9.179 2.029 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.140 2.490 2.169 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.901 3.727 2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.032 2.633 4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.371 1.505 4.276 1.00 0.00 H new ATOM 375 N HIS A 25 9.344 -0.254 3.073 1.00 0.00 N ATOM 376 CA HIS A 25 9.720 -1.643 3.327 1.00 0.00 C ATOM 377 C HIS A 25 9.154 -2.557 2.248 1.00 0.00 C ATOM 378 O HIS A 25 9.709 -3.619 1.964 1.00 0.00 O ATOM 379 CB HIS A 25 9.256 -2.117 4.714 1.00 0.00 C ATOM 380 CG HIS A 25 8.084 -1.368 5.274 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.210 -0.179 5.960 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.761 -1.655 5.263 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.017 0.233 6.347 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.119 -0.644 5.938 1.00 0.00 N ATOM 0 H HIS A 25 8.889 0.213 3.857 1.00 0.00 H new ATOM 0 HA HIS A 25 10.809 -1.692 3.304 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.999 -3.174 4.654 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.091 -2.031 5.410 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.088 0.307 6.141 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.296 -2.518 4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.811 1.135 6.904 1.00 0.00 H new ATOM 393 N GLY A 26 8.058 -2.126 1.635 1.00 0.00 N ATOM 394 CA GLY A 26 7.447 -2.905 0.579 1.00 0.00 C ATOM 395 C GLY A 26 6.100 -3.480 0.966 1.00 0.00 C ATOM 396 O GLY A 26 5.941 -4.697 1.046 1.00 0.00 O ATOM 0 H GLY A 26 7.582 -1.250 1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.327 -2.277 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.117 -3.719 0.303 1.00 0.00 H new ATOM 400 N TYR A 27 5.124 -2.605 1.195 1.00 0.00 N ATOM 401 CA TYR A 27 3.780 -3.039 1.565 1.00 0.00 C ATOM 402 C TYR A 27 2.779 -1.894 1.432 1.00 0.00 C ATOM 403 O TYR A 27 3.110 -0.734 1.672 1.00 0.00 O ATOM 404 CB TYR A 27 3.765 -3.573 2.998 1.00 0.00 C ATOM 405 CG TYR A 27 4.291 -4.984 3.131 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.672 -6.043 2.479 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.409 -5.258 3.910 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.151 -7.333 2.599 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.894 -6.545 4.035 1.00 0.00 C ATOM 410 CZ TYR A 27 5.263 -7.579 3.377 1.00 0.00 C ATOM 411 OH TYR A 27 5.743 -8.863 3.498 1.00 0.00 O ATOM 0 H TYR A 27 5.238 -1.593 1.131 1.00 0.00 H new ATOM 0 HA TYR A 27 3.488 -3.837 0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.361 -2.913 3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.744 -3.539 3.377 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.802 -5.855 1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.907 -4.451 4.426 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.657 -8.145 2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.763 -6.740 4.645 1.00 0.00 H new ATOM 0 HH TYR A 27 6.532 -8.864 4.080 1.00 0.00 H new ATOM 421 N CYS A 28 1.550 -2.233 1.051 1.00 0.00 N ATOM 422 CA CYS A 28 0.495 -1.236 0.888 1.00 0.00 C ATOM 423 C CYS A 28 -0.411 -1.207 2.115 1.00 0.00 C ATOM 424 O CYS A 28 -1.133 -2.165 2.390 1.00 0.00 O ATOM 425 CB CYS A 28 -0.342 -1.539 -0.360 1.00 0.00 C ATOM 426 SG CYS A 28 -0.126 -0.342 -1.717 1.00 0.00 S ATOM 0 H CYS A 28 1.260 -3.190 0.849 1.00 0.00 H new ATOM 0 HA CYS A 28 0.968 -0.261 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.083 -2.533 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.395 -1.566 -0.079 1.00 0.00 H new ATOM 431 N GLY A 29 -0.368 -0.100 2.850 1.00 0.00 N ATOM 432 CA GLY A 29 -1.189 0.035 4.039 1.00 0.00 C ATOM 433 C GLY A 29 -1.451 1.483 4.402 1.00 0.00 C ATOM 434 O GLY A 29 -2.129 2.178 3.616 1.00 0.00 O ATOM 435 OXT GLY A 29 -0.981 1.921 5.473 1.00 0.00 O ATOM 0 H GLY A 29 0.221 0.706 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.140 -0.474 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.697 -0.462 4.875 1.00 0.00 H new TER 439 GLY A 29