USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 18 CYS SG : rot 180:sc= -0.285 USER MOD Set 1.2: A 28 SER OG : rot -51:sc= 0.649 USER MOD Single : A 1 CYS N :NH3+ 161:sc= 0.0687 (180deg=-0.07) USER MOD Single : A 1 CYS SG : rot 180:sc= 1.44 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -24:sc= 0.291 USER MOD Single : A 23 ASN : amide:sc= -0.568 K(o=-0.57,f=-2.4) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.203 4.655 -3.730 1.00 0.00 N ATOM 2 CA CYS A 1 3.501 3.725 -4.595 1.00 0.00 C ATOM 3 C CYS A 1 4.453 2.621 -5.045 1.00 0.00 C ATOM 4 O CYS A 1 5.584 2.898 -5.443 1.00 0.00 O ATOM 5 CB CYS A 1 2.926 4.459 -5.807 1.00 0.00 C ATOM 6 SG CYS A 1 1.783 5.796 -5.381 1.00 0.00 S ATOM 0 H3 CYS A 1 3.678 5.551 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 1 2.676 3.277 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.748 4.870 -6.394 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.408 3.740 -6.443 1.00 0.00 H new ATOM 0 HG CYS A 1 1.350 6.360 -6.469 1.00 0.00 H new ATOM 12 N PRO A 2 4.014 1.356 -4.977 1.00 0.00 N ATOM 13 CA PRO A 2 4.838 0.213 -5.377 1.00 0.00 C ATOM 14 C PRO A 2 5.159 0.228 -6.870 1.00 0.00 C ATOM 15 O PRO A 2 4.382 0.749 -7.671 1.00 0.00 O ATOM 16 CB PRO A 2 3.972 -1.003 -5.027 1.00 0.00 C ATOM 17 CG PRO A 2 2.578 -0.481 -4.987 1.00 0.00 C ATOM 18 CD PRO A 2 2.685 0.938 -4.504 1.00 0.00 C ATOM 0 HA PRO A 2 5.805 0.216 -4.875 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.078 -1.791 -5.773 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.261 -1.431 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.116 -0.524 -5.973 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.957 -1.076 -4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.895 1.565 -4.918 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.606 1.001 -3.419 1.00 0.00 H new ATOM 26 N LYS A 3 6.308 -0.346 -7.230 1.00 0.00 N ATOM 27 CA LYS A 3 6.742 -0.407 -8.627 1.00 0.00 C ATOM 28 C LYS A 3 5.694 -1.107 -9.484 1.00 0.00 C ATOM 29 O LYS A 3 5.511 -0.783 -10.655 1.00 0.00 O ATOM 30 CB LYS A 3 8.084 -1.137 -8.741 1.00 0.00 C ATOM 31 CG LYS A 3 9.223 -0.444 -8.009 1.00 0.00 C ATOM 32 CD LYS A 3 10.542 -1.185 -8.193 1.00 0.00 C ATOM 33 CE LYS A 3 10.983 -1.190 -9.649 1.00 0.00 C ATOM 34 NZ LYS A 3 12.270 -1.916 -9.839 1.00 0.00 N ATOM 0 H LYS A 3 6.957 -0.777 -6.571 1.00 0.00 H new ATOM 0 HA LYS A 3 6.865 0.614 -8.989 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.972 -2.147 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.347 -1.233 -9.795 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.324 0.577 -8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.987 -0.378 -6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.312 -0.716 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.436 -2.211 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.210 -1.656 -10.260 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.091 -0.163 -9.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.535 -1.896 -10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.014 -1.457 -9.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.161 -2.903 -9.529 1.00 0.00 H new ATOM 48 N ILE A 4 4.997 -2.056 -8.878 1.00 0.00 N ATOM 49 CA ILE A 4 3.949 -2.790 -9.556 1.00 0.00 C ATOM 50 C ILE A 4 2.746 -2.928 -8.626 1.00 0.00 C ATOM 51 O ILE A 4 2.845 -3.491 -7.531 1.00 0.00 O ATOM 52 CB ILE A 4 4.437 -4.182 -10.038 1.00 0.00 C ATOM 53 CG1 ILE A 4 3.288 -4.972 -10.677 1.00 0.00 C ATOM 54 CG2 ILE A 4 5.065 -4.973 -8.896 1.00 0.00 C ATOM 55 CD1 ILE A 4 2.739 -4.337 -11.936 1.00 0.00 C ATOM 0 H ILE A 4 5.143 -2.335 -7.908 1.00 0.00 H new ATOM 0 HA ILE A 4 3.658 -2.232 -10.446 1.00 0.00 H new ATOM 0 HB ILE A 4 5.204 -4.021 -10.795 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.636 -5.978 -10.910 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.481 -5.074 -9.951 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.397 -5.943 -9.265 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.919 -4.424 -8.500 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.328 -5.118 -8.106 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.930 -4.952 -12.331 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.359 -3.342 -11.706 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.532 -4.259 -12.680 1.00 0.00 H new ATOM 67 N LEU A 5 1.619 -2.385 -9.054 1.00 0.00 N ATOM 68 CA LEU A 5 0.407 -2.428 -8.255 1.00 0.00 C ATOM 69 C LEU A 5 -0.284 -3.776 -8.397 1.00 0.00 C ATOM 70 O LEU A 5 -0.698 -4.167 -9.489 1.00 0.00 O ATOM 71 CB LEU A 5 -0.553 -1.297 -8.650 1.00 0.00 C ATOM 72 CG LEU A 5 -0.170 0.107 -8.157 1.00 0.00 C ATOM 73 CD1 LEU A 5 1.032 0.651 -8.915 1.00 0.00 C ATOM 74 CD2 LEU A 5 -1.353 1.053 -8.287 1.00 0.00 C ATOM 0 H LEU A 5 1.518 -1.909 -9.951 1.00 0.00 H new ATOM 0 HA LEU A 5 0.691 -2.289 -7.212 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.628 -1.272 -9.737 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.545 -1.538 -8.268 1.00 0.00 H new ATOM 0 HG LEU A 5 0.106 0.030 -7.105 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.277 1.646 -8.542 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.885 -0.012 -8.769 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.796 0.710 -9.978 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.067 2.044 -7.934 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.657 1.114 -9.332 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.184 0.681 -7.688 1.00 0.00 H new ATOM 86 N LYS A 6 -0.412 -4.479 -7.285 1.00 0.00 N ATOM 87 CA LYS A 6 -1.063 -5.775 -7.278 1.00 0.00 C ATOM 88 C LYS A 6 -2.471 -5.646 -6.714 1.00 0.00 C ATOM 89 O LYS A 6 -2.672 -5.043 -5.659 1.00 0.00 O ATOM 90 CB LYS A 6 -0.247 -6.790 -6.470 1.00 0.00 C ATOM 91 CG LYS A 6 0.050 -6.351 -5.044 1.00 0.00 C ATOM 92 CD LYS A 6 0.762 -7.440 -4.256 1.00 0.00 C ATOM 93 CE LYS A 6 2.139 -7.742 -4.827 1.00 0.00 C ATOM 94 NZ LYS A 6 2.833 -8.811 -4.057 1.00 0.00 N ATOM 0 H LYS A 6 -0.072 -4.172 -6.374 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.128 -6.138 -8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.788 -7.736 -6.443 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.695 -6.976 -6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.666 -5.452 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.882 -6.089 -4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.860 -7.131 -3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.158 -8.348 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.042 -8.049 -5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.744 -6.835 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.768 -8.989 -4.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.948 -8.508 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.268 -9.684 -4.088 1.00 0.00 H new ATOM 108 N LYS A 7 -3.438 -6.201 -7.430 1.00 0.00 N ATOM 109 CA LYS A 7 -4.830 -6.141 -7.008 1.00 0.00 C ATOM 110 C LYS A 7 -5.077 -7.045 -5.805 1.00 0.00 C ATOM 111 O LYS A 7 -4.689 -8.217 -5.799 1.00 0.00 O ATOM 112 CB LYS A 7 -5.781 -6.505 -8.162 1.00 0.00 C ATOM 113 CG LYS A 7 -5.472 -7.829 -8.854 1.00 0.00 C ATOM 114 CD LYS A 7 -4.399 -7.673 -9.922 1.00 0.00 C ATOM 115 CE LYS A 7 -4.113 -8.989 -10.625 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.097 -8.833 -11.702 1.00 0.00 N ATOM 0 H LYS A 7 -3.284 -6.699 -8.307 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.038 -5.113 -6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.800 -6.542 -7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.750 -5.708 -8.904 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.144 -8.558 -8.113 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.382 -8.223 -9.308 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.719 -6.931 -10.654 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.483 -7.297 -9.466 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.762 -9.721 -9.897 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.036 -9.381 -11.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.930 -9.753 -12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.443 -8.154 -12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.208 -8.483 -11.292 1.00 0.00 H new ATOM 130 N CYS A 8 -5.720 -6.484 -4.798 1.00 0.00 N ATOM 131 CA CYS A 8 -6.039 -7.200 -3.574 1.00 0.00 C ATOM 132 C CYS A 8 -7.541 -7.375 -3.463 1.00 0.00 C ATOM 133 O CYS A 8 -8.305 -6.639 -4.084 1.00 0.00 O ATOM 134 CB CYS A 8 -5.545 -6.416 -2.358 1.00 0.00 C ATOM 135 SG CYS A 8 -6.796 -5.276 -1.672 1.00 0.00 S ATOM 0 H CYS A 8 -6.038 -5.515 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.549 -8.173 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.240 -7.118 -1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.659 -5.846 -2.638 1.00 0.00 H new ATOM 140 N ARG A 9 -7.969 -8.328 -2.656 1.00 0.00 N ATOM 141 CA ARG A 9 -9.390 -8.541 -2.460 1.00 0.00 C ATOM 142 C ARG A 9 -9.737 -8.279 -0.996 1.00 0.00 C ATOM 143 O ARG A 9 -10.797 -8.670 -0.507 1.00 0.00 O ATOM 144 CB ARG A 9 -9.817 -9.949 -2.926 1.00 0.00 C ATOM 145 CG ARG A 9 -9.565 -11.087 -1.942 1.00 0.00 C ATOM 146 CD ARG A 9 -8.090 -11.272 -1.607 1.00 0.00 C ATOM 147 NE ARG A 9 -7.234 -11.480 -2.779 1.00 0.00 N ATOM 148 CZ ARG A 9 -7.344 -12.483 -3.652 1.00 0.00 C ATOM 149 NH1 ARG A 9 -8.292 -13.409 -3.511 1.00 0.00 N ATOM 150 NH2 ARG A 9 -6.484 -12.568 -4.660 1.00 0.00 N ATOM 0 H ARG A 9 -7.362 -8.959 -2.132 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.952 -7.839 -3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.882 -9.925 -3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.294 -10.176 -3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.119 -10.894 -1.023 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.955 -12.015 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.738 -10.395 -1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.984 -12.125 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.491 -10.800 -2.941 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.944 -13.356 -2.729 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.365 -14.171 -4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.747 -11.870 -4.762 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.560 -13.331 -5.332 1.00 0.00 H new ATOM 164 N ARG A 10 -8.817 -7.585 -0.312 1.00 0.00 N ATOM 165 CA ARG A 10 -8.975 -7.219 1.095 1.00 0.00 C ATOM 166 C ARG A 10 -7.795 -6.389 1.558 1.00 0.00 C ATOM 167 O ARG A 10 -6.704 -6.487 1.014 1.00 0.00 O ATOM 168 CB ARG A 10 -9.132 -8.453 1.992 1.00 0.00 C ATOM 169 CG ARG A 10 -8.177 -9.584 1.645 1.00 0.00 C ATOM 170 CD ARG A 10 -8.536 -10.878 2.362 1.00 0.00 C ATOM 171 NE ARG A 10 -7.931 -10.969 3.692 1.00 0.00 N ATOM 172 CZ ARG A 10 -6.621 -11.142 3.910 1.00 0.00 C ATOM 173 NH1 ARG A 10 -5.775 -11.285 2.893 1.00 0.00 N ATOM 174 NH2 ARG A 10 -6.156 -11.186 5.153 1.00 0.00 N ATOM 0 H ARG A 10 -7.941 -7.263 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.888 -6.629 1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.973 -8.160 3.030 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.156 -8.818 1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.190 -9.751 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.160 -9.293 1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.620 -10.950 2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.210 -11.726 1.759 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.545 -10.896 4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.122 -11.263 1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.779 -11.416 3.072 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.796 -11.088 5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.158 -11.318 5.320 1.00 0.00 H new ATOM 188 N ASP A 11 -8.034 -5.566 2.559 1.00 0.00 N ATOM 189 CA ASP A 11 -6.996 -4.694 3.105 1.00 0.00 C ATOM 190 C ASP A 11 -5.789 -5.488 3.587 1.00 0.00 C ATOM 191 O ASP A 11 -4.651 -5.184 3.226 1.00 0.00 O ATOM 192 CB ASP A 11 -7.573 -3.841 4.245 1.00 0.00 C ATOM 193 CG ASP A 11 -6.541 -3.467 5.298 1.00 0.00 C ATOM 194 OD1 ASP A 11 -6.265 -4.309 6.185 1.00 0.00 O ATOM 195 OD2 ASP A 11 -6.002 -2.347 5.227 1.00 0.00 O ATOM 0 H ASP A 11 -8.941 -5.478 3.018 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.654 -4.037 2.305 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -8.002 -2.930 3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.387 -4.387 4.722 1.00 0.00 H new ATOM 200 N SER A 12 -6.044 -6.502 4.399 1.00 0.00 N ATOM 201 CA SER A 12 -4.982 -7.328 4.949 1.00 0.00 C ATOM 202 C SER A 12 -4.466 -8.348 3.933 1.00 0.00 C ATOM 203 O SER A 12 -3.904 -9.381 4.307 1.00 0.00 O ATOM 204 CB SER A 12 -5.502 -8.033 6.195 1.00 0.00 C ATOM 205 OG SER A 12 -6.371 -7.184 6.925 1.00 0.00 O ATOM 0 H SER A 12 -6.982 -6.773 4.693 1.00 0.00 H new ATOM 0 HA SER A 12 -4.140 -6.685 5.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.029 -8.943 5.910 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.665 -8.333 6.825 1.00 0.00 H new ATOM 0 HG SER A 12 -6.165 -6.249 6.718 1.00 0.00 H new ATOM 211 N ASP A 13 -4.643 -8.052 2.650 1.00 0.00 N ATOM 212 CA ASP A 13 -4.173 -8.931 1.588 1.00 0.00 C ATOM 213 C ASP A 13 -2.696 -8.672 1.367 1.00 0.00 C ATOM 214 O ASP A 13 -1.925 -9.569 1.032 1.00 0.00 O ATOM 215 CB ASP A 13 -4.953 -8.672 0.301 1.00 0.00 C ATOM 216 CG ASP A 13 -5.310 -9.940 -0.438 1.00 0.00 C ATOM 217 OD1 ASP A 13 -5.739 -10.910 0.226 1.00 0.00 O ATOM 218 OD2 ASP A 13 -5.241 -9.946 -1.688 1.00 0.00 O ATOM 0 H ASP A 13 -5.110 -7.207 2.321 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.328 -9.971 1.874 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.867 -8.128 0.540 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.362 -8.031 -0.353 1.00 0.00 H new ATOM 223 N CYS A 14 -2.321 -7.423 1.584 1.00 0.00 N ATOM 224 CA CYS A 14 -0.945 -6.993 1.441 1.00 0.00 C ATOM 225 C CYS A 14 -0.225 -7.169 2.781 1.00 0.00 C ATOM 226 O CYS A 14 -0.854 -7.069 3.834 1.00 0.00 O ATOM 227 CB CYS A 14 -0.915 -5.526 0.996 1.00 0.00 C ATOM 228 SG CYS A 14 0.510 -5.092 -0.052 1.00 0.00 S ATOM 0 H CYS A 14 -2.963 -6.681 1.864 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.437 -7.594 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.833 -5.304 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.908 -4.890 1.881 1.00 0.00 H new ATOM 233 N PRO A 15 1.096 -7.449 2.773 1.00 0.00 N ATOM 234 CA PRO A 15 1.869 -7.639 4.006 1.00 0.00 C ATOM 235 C PRO A 15 1.827 -6.412 4.911 1.00 0.00 C ATOM 236 O PRO A 15 1.602 -5.302 4.445 1.00 0.00 O ATOM 237 CB PRO A 15 3.297 -7.895 3.516 1.00 0.00 C ATOM 238 CG PRO A 15 3.318 -7.368 2.127 1.00 0.00 C ATOM 239 CD PRO A 15 1.939 -7.603 1.581 1.00 0.00 C ATOM 0 HA PRO A 15 1.467 -8.454 4.608 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.028 -7.386 4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.540 -8.957 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.568 -6.307 2.115 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.069 -7.880 1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.681 -6.882 0.805 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.841 -8.595 1.140 1.00 0.00 H new ATOM 247 N GLY A 16 2.036 -6.647 6.203 1.00 0.00 N ATOM 248 CA GLY A 16 2.006 -5.591 7.219 1.00 0.00 C ATOM 249 C GLY A 16 2.791 -4.334 6.867 1.00 0.00 C ATOM 250 O GLY A 16 2.477 -3.250 7.356 1.00 0.00 O ATOM 0 H GLY A 16 2.231 -7.575 6.579 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.968 -5.313 7.402 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.397 -5.995 8.153 1.00 0.00 H new ATOM 254 N ALA A 17 3.811 -4.476 6.030 1.00 0.00 N ATOM 255 CA ALA A 17 4.637 -3.346 5.618 1.00 0.00 C ATOM 256 C ALA A 17 3.826 -2.316 4.826 1.00 0.00 C ATOM 257 O ALA A 17 4.223 -1.156 4.706 1.00 0.00 O ATOM 258 CB ALA A 17 5.816 -3.836 4.793 1.00 0.00 C ATOM 0 H ALA A 17 4.088 -5.368 5.620 1.00 0.00 H new ATOM 0 HA ALA A 17 5.007 -2.855 6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.427 -2.985 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.418 -4.521 5.390 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.450 -4.354 3.906 1.00 0.00 H new ATOM 264 N CYS A 18 2.697 -2.745 4.279 1.00 0.00 N ATOM 265 CA CYS A 18 1.839 -1.870 3.497 1.00 0.00 C ATOM 266 C CYS A 18 0.374 -2.214 3.737 1.00 0.00 C ATOM 267 O CYS A 18 0.059 -3.114 4.508 1.00 0.00 O ATOM 268 CB CYS A 18 2.161 -2.014 2.007 1.00 0.00 C ATOM 269 SG CYS A 18 3.916 -1.841 1.604 1.00 0.00 S ATOM 0 H CYS A 18 2.353 -3.702 4.364 1.00 0.00 H new ATOM 0 HA CYS A 18 2.019 -0.841 3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.816 -2.990 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.597 -1.265 1.451 1.00 0.00 H new ATOM 0 HG CYS A 18 4.083 -1.981 0.322 1.00 0.00 H new ATOM 275 N ILE A 19 -0.513 -1.503 3.062 1.00 0.00 N ATOM 276 CA ILE A 19 -1.947 -1.749 3.188 1.00 0.00 C ATOM 277 C ILE A 19 -2.609 -1.581 1.834 1.00 0.00 C ATOM 278 O ILE A 19 -2.068 -0.901 0.958 1.00 0.00 O ATOM 279 CB ILE A 19 -2.658 -0.824 4.217 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.386 0.664 3.937 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.256 -1.191 5.640 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.046 1.167 4.438 1.00 0.00 C ATOM 0 H ILE A 19 -0.269 -0.749 2.420 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.050 -2.769 3.559 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.731 -0.982 4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.444 0.834 2.862 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.177 1.257 4.397 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.765 -0.532 6.343 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.538 -2.224 5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.178 -1.080 5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.941 2.225 4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.988 1.034 5.518 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.244 0.605 3.960 1.00 0.00 H new ATOM 294 N CYS A 20 -3.761 -2.203 1.647 1.00 0.00 N ATOM 295 CA CYS A 20 -4.457 -2.097 0.378 1.00 0.00 C ATOM 296 C CYS A 20 -5.233 -0.786 0.315 1.00 0.00 C ATOM 297 O CYS A 20 -5.992 -0.454 1.222 1.00 0.00 O ATOM 298 CB CYS A 20 -5.394 -3.288 0.145 1.00 0.00 C ATOM 299 SG CYS A 20 -5.876 -3.475 -1.601 1.00 0.00 S ATOM 0 H CYS A 20 -4.228 -2.779 2.348 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.710 -2.109 -0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.904 -4.201 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.290 -3.164 0.753 1.00 0.00 H new ATOM 304 N ARG A 21 -5.024 -0.039 -0.760 1.00 0.00 N ATOM 305 CA ARG A 21 -5.693 1.239 -0.949 1.00 0.00 C ATOM 306 C ARG A 21 -7.129 1.038 -1.424 1.00 0.00 C ATOM 307 O ARG A 21 -7.557 -0.083 -1.688 1.00 0.00 O ATOM 308 CB ARG A 21 -4.928 2.106 -1.951 1.00 0.00 C ATOM 309 CG ARG A 21 -3.516 2.464 -1.504 1.00 0.00 C ATOM 310 CD ARG A 21 -2.741 3.174 -2.604 1.00 0.00 C ATOM 311 NE ARG A 21 -1.504 3.782 -2.104 1.00 0.00 N ATOM 312 CZ ARG A 21 -0.583 4.358 -2.884 1.00 0.00 C ATOM 313 NH1 ARG A 21 -0.723 4.346 -4.206 1.00 0.00 N ATOM 314 NH2 ARG A 21 0.487 4.934 -2.341 1.00 0.00 N ATOM 0 H ARG A 21 -4.393 -0.299 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.715 1.750 0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.875 1.581 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.488 3.025 -2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.564 3.103 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.986 1.557 -1.212 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.501 2.463 -3.394 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.369 3.945 -3.049 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.335 3.765 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.535 3.896 -4.629 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.018 4.786 -4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.606 4.937 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.188 5.373 -2.938 1.00 0.00 H new ATOM 328 N GLY A 22 -7.857 2.143 -1.529 1.00 0.00 N ATOM 329 CA GLY A 22 -9.247 2.102 -1.961 1.00 0.00 C ATOM 330 C GLY A 22 -9.430 1.551 -3.364 1.00 0.00 C ATOM 331 O GLY A 22 -10.475 0.991 -3.681 1.00 0.00 O ATOM 0 H GLY A 22 -7.507 3.078 -1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.818 1.491 -1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.662 3.109 -1.918 1.00 0.00 H new ATOM 335 N ASN A 23 -8.417 1.716 -4.205 1.00 0.00 N ATOM 336 CA ASN A 23 -8.475 1.231 -5.584 1.00 0.00 C ATOM 337 C ASN A 23 -8.274 -0.280 -5.664 1.00 0.00 C ATOM 338 O ASN A 23 -8.391 -0.869 -6.738 1.00 0.00 O ATOM 339 CB ASN A 23 -7.447 1.952 -6.466 1.00 0.00 C ATOM 340 CG ASN A 23 -6.116 2.189 -5.772 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.510 1.275 -5.217 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.653 3.430 -5.802 1.00 0.00 N ATOM 0 H ASN A 23 -7.544 2.182 -3.959 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.474 1.455 -5.958 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.278 1.364 -7.368 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.859 2.910 -6.782 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.764 3.654 -5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.185 4.162 -6.273 1.00 0.00 H new ATOM 349 N GLY A 24 -7.990 -0.904 -4.529 1.00 0.00 N ATOM 350 CA GLY A 24 -7.796 -2.340 -4.498 1.00 0.00 C ATOM 351 C GLY A 24 -6.388 -2.759 -4.873 1.00 0.00 C ATOM 352 O GLY A 24 -6.184 -3.830 -5.445 1.00 0.00 O ATOM 0 H GLY A 24 -7.890 -0.440 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.024 -2.710 -3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.503 -2.811 -5.181 1.00 0.00 H new ATOM 356 N TYR A 25 -5.412 -1.931 -4.527 1.00 0.00 N ATOM 357 CA TYR A 25 -4.014 -2.236 -4.804 1.00 0.00 C ATOM 358 C TYR A 25 -3.161 -1.879 -3.600 1.00 0.00 C ATOM 359 O TYR A 25 -3.531 -1.026 -2.796 1.00 0.00 O ATOM 360 CB TYR A 25 -3.481 -1.495 -6.034 1.00 0.00 C ATOM 361 CG TYR A 25 -4.216 -1.800 -7.322 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.374 -1.120 -7.670 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.738 -2.768 -8.196 1.00 0.00 C ATOM 364 CE1 TYR A 25 -6.038 -1.400 -8.851 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.394 -3.051 -9.378 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.544 -2.366 -9.699 1.00 0.00 C ATOM 367 OH TYR A 25 -6.201 -2.649 -10.875 1.00 0.00 O ATOM 0 H TYR A 25 -5.563 -1.041 -4.053 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.957 -3.305 -5.011 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.533 -0.423 -5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.428 -1.745 -6.164 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.763 -0.360 -7.009 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.837 -3.309 -7.947 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.940 -0.863 -9.107 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.007 -3.806 -10.047 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.720 -3.354 -11.357 1.00 0.00 H new ATOM 377 N CYS A 26 -2.029 -2.543 -3.481 1.00 0.00 N ATOM 378 CA CYS A 26 -1.110 -2.318 -2.368 1.00 0.00 C ATOM 379 C CYS A 26 -0.580 -0.890 -2.328 1.00 0.00 C ATOM 380 O CYS A 26 -0.289 -0.285 -3.361 1.00 0.00 O ATOM 381 CB CYS A 26 0.076 -3.280 -2.441 1.00 0.00 C ATOM 382 SG CYS A 26 -0.289 -4.985 -1.916 1.00 0.00 S ATOM 0 H CYS A 26 -1.716 -3.251 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.684 -2.497 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.445 -3.302 -3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.882 -2.888 -1.820 1.00 0.00 H new ATOM 387 N GLY A 27 -0.442 -0.369 -1.118 1.00 0.00 N ATOM 388 CA GLY A 27 0.073 0.964 -0.927 1.00 0.00 C ATOM 389 C GLY A 27 0.914 1.042 0.327 1.00 0.00 C ATOM 390 O GLY A 27 0.473 0.616 1.403 1.00 0.00 O ATOM 0 H GLY A 27 -0.683 -0.857 -0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.672 1.254 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.753 1.672 -0.860 1.00 0.00 H new ATOM 394 N SER A 28 2.129 1.563 0.193 1.00 0.00 N ATOM 395 CA SER A 28 3.053 1.686 1.313 1.00 0.00 C ATOM 396 C SER A 28 2.667 2.852 2.221 1.00 0.00 C ATOM 397 O SER A 28 3.453 3.774 2.428 1.00 0.00 O ATOM 398 CB SER A 28 4.480 1.870 0.794 1.00 0.00 C ATOM 399 OG SER A 28 4.811 0.861 -0.146 1.00 0.00 O ATOM 0 H SER A 28 2.499 1.910 -0.692 1.00 0.00 H new ATOM 0 HA SER A 28 3.000 0.770 1.901 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.579 2.851 0.330 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.181 1.840 1.628 1.00 0.00 H new ATOM 0 HG SER A 28 4.602 -0.019 0.231 1.00 0.00 H new ATOM 405 N GLY A 29 1.453 2.804 2.758 1.00 0.00 N ATOM 406 CA GLY A 29 0.984 3.858 3.640 1.00 0.00 C ATOM 407 C GLY A 29 1.860 3.988 4.865 1.00 0.00 C ATOM 408 O GLY A 29 2.191 5.093 5.290 1.00 0.00 O ATOM 0 H GLY A 29 0.783 2.052 2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.969 4.805 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.041 3.649 3.945 1.00 0.00 H new ATOM 412 N SER A 30 2.255 2.849 5.419 1.00 0.00 N ATOM 413 CA SER A 30 3.117 2.814 6.590 1.00 0.00 C ATOM 414 C SER A 30 4.582 2.987 6.180 1.00 0.00 C ATOM 415 O SER A 30 5.481 2.412 6.790 1.00 0.00 O ATOM 416 CB SER A 30 2.928 1.484 7.320 1.00 0.00 C ATOM 417 OG SER A 30 1.550 1.175 7.460 1.00 0.00 O ATOM 0 H SER A 30 1.988 1.928 5.070 1.00 0.00 H new ATOM 0 HA SER A 30 2.848 3.634 7.256 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.429 0.688 6.770 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.395 1.535 8.303 1.00 0.00 H new ATOM 0 HG SER A 30 1.452 0.320 7.928 1.00 0.00 H new ATOM 423 N ASP A 31 4.801 3.783 5.138 1.00 0.00 N ATOM 424 CA ASP A 31 6.136 4.043 4.613 1.00 0.00 C ATOM 425 C ASP A 31 6.099 5.288 3.728 1.00 0.00 C ATOM 426 O ASP A 31 6.431 5.253 2.543 1.00 0.00 O ATOM 427 CB ASP A 31 6.647 2.829 3.823 1.00 0.00 C ATOM 428 CG ASP A 31 8.076 2.996 3.337 1.00 0.00 C ATOM 429 OD1 ASP A 31 8.956 3.300 4.169 1.00 0.00 O ATOM 430 OD2 ASP A 31 8.316 2.807 2.123 1.00 0.00 O ATOM 0 H ASP A 31 4.057 4.266 4.634 1.00 0.00 H new ATOM 0 HA ASP A 31 6.822 4.217 5.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.584 1.941 4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.995 2.660 2.966 1.00 0.00 H new ATOM 435 N GLY A 32 5.654 6.395 4.313 1.00 0.00 N ATOM 436 CA GLY A 32 5.557 7.647 3.577 1.00 0.00 C ATOM 437 C GLY A 32 4.355 7.711 2.648 1.00 0.00 C ATOM 438 O GLY A 32 3.781 8.778 2.441 1.00 0.00 O ATOM 0 H GLY A 32 5.357 6.450 5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.503 8.473 4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.466 7.787 2.992 1.00 0.00 H new ATOM 442 N GLY A 33 3.987 6.574 2.080 1.00 0.00 N ATOM 443 CA GLY A 33 2.867 6.521 1.163 1.00 0.00 C ATOM 444 C GLY A 33 3.330 6.323 -0.263 1.00 0.00 C ATOM 445 O GLY A 33 2.621 6.656 -1.215 1.00 0.00 O ATOM 0 H GLY A 33 4.448 5.678 2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.201 5.707 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.292 7.444 1.235 1.00 0.00 H new ATOM 449 N VAL A 34 4.528 5.770 -0.401 1.00 0.00 N ATOM 450 CA VAL A 34 5.122 5.510 -1.692 1.00 0.00 C ATOM 451 C VAL A 34 4.342 4.442 -2.443 1.00 0.00 C ATOM 452 O VAL A 34 3.882 3.455 -1.868 1.00 0.00 O ATOM 453 CB VAL A 34 6.597 5.064 -1.545 1.00 0.00 C ATOM 454 CG1 VAL A 34 7.264 4.913 -2.905 1.00 0.00 C ATOM 455 CG2 VAL A 34 7.369 6.048 -0.679 1.00 0.00 C ATOM 0 H VAL A 34 5.112 5.490 0.387 1.00 0.00 H new ATOM 0 HA VAL A 34 5.089 6.440 -2.260 1.00 0.00 H new ATOM 0 HB VAL A 34 6.605 4.090 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.299 4.599 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.731 4.164 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.240 5.868 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.404 5.718 -0.587 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.343 7.036 -1.139 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.914 6.096 0.310 1.00 0.00 H new TER 465 VAL A 34