USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 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 GLU N :NH3+ 146:sc= -0.788 (180deg=-2.96!) USER MOD Single : A 3 SER OG : rot 180:sc= -0.388 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -14.1! C(o=-14!,f=-19!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.426 K(o=-0.43,f=-3.2!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 19.039 9.994 7.516 1.00 0.00 N ATOM 2 CA GLU A 1 20.225 10.248 6.648 1.00 0.00 C ATOM 3 C GLU A 1 20.345 9.155 5.581 1.00 0.00 C ATOM 4 O GLU A 1 20.534 9.433 4.414 1.00 0.00 O ATOM 5 CB GLU A 1 21.427 10.209 7.594 1.00 0.00 C ATOM 6 CG GLU A 1 21.372 8.937 8.443 1.00 0.00 C ATOM 7 CD GLU A 1 22.277 9.100 9.666 1.00 0.00 C ATOM 8 OE1 GLU A 1 21.808 9.637 10.656 1.00 0.00 O ATOM 9 OE2 GLU A 1 23.422 8.686 9.591 1.00 0.00 O ATOM 0 H1 GLU A 1 19.245 10.307 8.486 1.00 0.00 H new ATOM 0 H2 GLU A 1 18.221 10.521 7.149 1.00 0.00 H new ATOM 0 H3 GLU A 1 18.823 8.977 7.519 1.00 0.00 H new ATOM 0 HA GLU A 1 20.153 11.199 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 1 22.354 10.236 7.021 1.00 0.00 H new ATOM 0 HB3 GLU A 1 21.424 11.088 8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 1 20.347 8.742 8.759 1.00 0.00 H new ATOM 0 HG3 GLU A 1 21.692 8.079 7.852 1.00 0.00 H new ATOM 18 N ILE A 2 20.236 7.915 5.973 1.00 0.00 N ATOM 19 CA ILE A 2 20.345 6.809 4.978 1.00 0.00 C ATOM 20 C ILE A 2 18.986 6.153 4.763 1.00 0.00 C ATOM 21 O ILE A 2 18.041 6.384 5.488 1.00 0.00 O ATOM 22 CB ILE A 2 21.304 5.793 5.602 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.751 6.287 5.442 1.00 0.00 C ATOM 24 CG2 ILE A 2 21.136 4.425 4.928 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.727 5.106 5.530 1.00 0.00 C ATOM 0 H ILE A 2 20.077 7.620 6.936 1.00 0.00 H new ATOM 0 HA ILE A 2 20.694 7.174 4.012 1.00 0.00 H new ATOM 0 HB ILE A 2 21.075 5.689 6.663 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.866 6.793 4.483 1.00 0.00 H new ATOM 0 HG13 ILE A 2 22.982 7.017 6.218 1.00 0.00 H new ATOM 0 HG21 ILE A 2 21.823 3.710 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 2 20.111 4.077 5.061 1.00 0.00 H new ATOM 0 HG23 ILE A 2 21.354 4.515 3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.748 5.469 5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.622 4.619 6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 2 23.505 4.391 4.738 1.00 0.00 H new ATOM 37 N SER A 3 18.911 5.309 3.782 1.00 0.00 N ATOM 38 CA SER A 3 17.650 4.578 3.507 1.00 0.00 C ATOM 39 C SER A 3 17.856 3.620 2.330 1.00 0.00 C ATOM 40 O SER A 3 18.695 3.842 1.481 1.00 0.00 O ATOM 41 CB SER A 3 16.615 5.650 3.173 1.00 0.00 C ATOM 42 OG SER A 3 17.278 6.811 2.691 1.00 0.00 O ATOM 0 H SER A 3 19.680 5.090 3.149 1.00 0.00 H new ATOM 0 HA SER A 3 17.325 3.976 4.355 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.918 5.277 2.422 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.029 5.894 4.059 1.00 0.00 H new ATOM 0 HG SER A 3 16.615 7.500 2.475 1.00 0.00 H new ATOM 48 N CYS A 4 17.099 2.560 2.272 1.00 0.00 N ATOM 49 CA CYS A 4 17.257 1.588 1.149 1.00 0.00 C ATOM 50 C CYS A 4 16.399 0.350 1.407 1.00 0.00 C ATOM 51 O CYS A 4 15.606 0.316 2.324 1.00 0.00 O ATOM 52 CB CYS A 4 18.741 1.207 1.153 1.00 0.00 C ATOM 53 SG CYS A 4 19.288 0.892 2.852 1.00 0.00 S ATOM 0 H CYS A 4 16.377 2.323 2.953 1.00 0.00 H new ATOM 0 HA CYS A 4 16.945 2.010 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.900 0.320 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.333 2.009 0.713 1.00 0.00 H new ATOM 58 N GLU A 5 16.563 -0.674 0.614 1.00 0.00 N ATOM 59 CA GLU A 5 15.767 -1.915 0.833 1.00 0.00 C ATOM 60 C GLU A 5 16.439 -2.754 1.921 1.00 0.00 C ATOM 61 O GLU A 5 17.481 -3.340 1.700 1.00 0.00 O ATOM 62 CB GLU A 5 15.787 -2.648 -0.509 1.00 0.00 C ATOM 63 CG GLU A 5 14.369 -2.694 -1.085 1.00 0.00 C ATOM 64 CD GLU A 5 14.298 -3.750 -2.188 1.00 0.00 C ATOM 65 OE1 GLU A 5 14.139 -4.915 -1.857 1.00 0.00 O ATOM 66 OE2 GLU A 5 14.404 -3.379 -3.344 1.00 0.00 O ATOM 0 H GLU A 5 17.211 -0.705 -0.173 1.00 0.00 H new ATOM 0 HA GLU A 5 14.746 -1.713 1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 5 16.457 -2.140 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.171 -3.660 -0.378 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.653 -2.928 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.096 -1.717 -1.484 1.00 0.00 H new ATOM 73 N PRO A 6 15.829 -2.761 3.074 1.00 0.00 N ATOM 74 CA PRO A 6 16.382 -3.509 4.230 1.00 0.00 C ATOM 75 C PRO A 6 16.442 -5.012 3.950 1.00 0.00 C ATOM 76 O PRO A 6 15.465 -5.621 3.560 1.00 0.00 O ATOM 77 CB PRO A 6 15.410 -3.184 5.362 1.00 0.00 C ATOM 78 CG PRO A 6 14.144 -2.805 4.670 1.00 0.00 C ATOM 79 CD PRO A 6 14.562 -2.102 3.410 1.00 0.00 C ATOM 0 HA PRO A 6 17.409 -3.228 4.464 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.263 -4.042 6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.782 -2.369 5.983 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.542 -3.686 4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.535 -2.154 5.297 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.823 -2.219 2.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.693 -1.032 3.569 1.00 0.00 H new ATOM 87 N GLY A 7 17.580 -5.614 4.160 1.00 0.00 N ATOM 88 CA GLY A 7 17.703 -7.078 3.922 1.00 0.00 C ATOM 89 C GLY A 7 18.515 -7.336 2.653 1.00 0.00 C ATOM 90 O GLY A 7 19.123 -8.376 2.498 1.00 0.00 O ATOM 0 H GLY A 7 18.430 -5.154 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.186 -7.554 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.713 -7.524 3.827 1.00 0.00 H new ATOM 94 N LYS A 8 18.526 -6.408 1.736 1.00 0.00 N ATOM 95 CA LYS A 8 19.297 -6.628 0.478 1.00 0.00 C ATOM 96 C LYS A 8 20.587 -5.807 0.463 1.00 0.00 C ATOM 97 O LYS A 8 20.876 -5.033 1.361 1.00 0.00 O ATOM 98 CB LYS A 8 18.373 -6.174 -0.649 1.00 0.00 C ATOM 99 CG LYS A 8 17.150 -7.091 -0.712 1.00 0.00 C ATOM 100 CD LYS A 8 16.045 -6.535 0.186 1.00 0.00 C ATOM 101 CE LYS A 8 14.704 -7.157 -0.208 1.00 0.00 C ATOM 102 NZ LYS A 8 14.335 -8.030 0.940 1.00 0.00 N ATOM 0 H LYS A 8 18.039 -5.514 1.801 1.00 0.00 H new ATOM 0 HA LYS A 8 19.593 -7.672 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.059 -5.144 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.905 -6.195 -1.600 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.793 -7.168 -1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.421 -8.097 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.266 -6.754 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.996 -5.450 0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.948 -6.391 -0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.791 -7.732 -1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.424 -8.493 0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.069 -8.754 1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.253 -7.454 1.802 1.00 0.00 H new ATOM 116 N THR A 9 21.362 -5.972 -0.570 1.00 0.00 N ATOM 117 CA THR A 9 22.637 -5.215 -0.682 1.00 0.00 C ATOM 118 C THR A 9 22.509 -4.138 -1.756 1.00 0.00 C ATOM 119 O THR A 9 21.565 -4.125 -2.522 1.00 0.00 O ATOM 120 CB THR A 9 23.681 -6.259 -1.082 1.00 0.00 C ATOM 121 OG1 THR A 9 23.474 -7.444 -0.328 1.00 0.00 O ATOM 122 CG2 THR A 9 25.083 -5.714 -0.806 1.00 0.00 C ATOM 0 H THR A 9 21.165 -6.603 -1.347 1.00 0.00 H new ATOM 0 HA THR A 9 22.907 -4.709 0.245 1.00 0.00 H new ATOM 0 HB THR A 9 23.584 -6.482 -2.145 1.00 0.00 H new ATOM 0 HG1 THR A 9 24.141 -8.115 -0.584 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.826 -6.459 -1.091 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.240 -4.804 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 9 25.184 -5.490 0.256 1.00 0.00 H new ATOM 130 N PHE A 10 23.440 -3.230 -1.818 1.00 0.00 N ATOM 131 CA PHE A 10 23.355 -2.162 -2.837 1.00 0.00 C ATOM 132 C PHE A 10 24.676 -1.408 -2.908 1.00 0.00 C ATOM 133 O PHE A 10 25.680 -1.861 -2.406 1.00 0.00 O ATOM 134 CB PHE A 10 22.181 -1.258 -2.413 1.00 0.00 C ATOM 135 CG PHE A 10 22.357 -0.641 -1.026 1.00 0.00 C ATOM 136 CD1 PHE A 10 22.867 -1.372 0.067 1.00 0.00 C ATOM 137 CD2 PHE A 10 21.976 0.694 -0.835 1.00 0.00 C ATOM 138 CE1 PHE A 10 22.992 -0.765 1.319 1.00 0.00 C ATOM 139 CE2 PHE A 10 22.100 1.293 0.422 1.00 0.00 C ATOM 140 CZ PHE A 10 22.608 0.566 1.499 1.00 0.00 C ATOM 0 H PHE A 10 24.254 -3.185 -1.205 1.00 0.00 H new ATOM 0 HA PHE A 10 23.177 -2.554 -3.838 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.065 -0.459 -3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.260 -1.841 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.161 -2.403 -0.064 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.584 1.264 -1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.387 -1.328 2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 10 21.802 2.322 0.560 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.704 1.031 2.469 1.00 0.00 H new ATOM 150 N LYS A 11 24.693 -0.283 -3.553 1.00 0.00 N ATOM 151 CA LYS A 11 25.972 0.479 -3.671 1.00 0.00 C ATOM 152 C LYS A 11 25.982 1.660 -2.698 1.00 0.00 C ATOM 153 O LYS A 11 26.826 1.754 -1.828 1.00 0.00 O ATOM 154 CB LYS A 11 26.001 0.979 -5.116 1.00 0.00 C ATOM 155 CG LYS A 11 27.453 1.114 -5.580 1.00 0.00 C ATOM 156 CD LYS A 11 27.544 2.170 -6.682 1.00 0.00 C ATOM 157 CE LYS A 11 26.937 1.616 -7.973 1.00 0.00 C ATOM 158 NZ LYS A 11 28.084 1.497 -8.915 1.00 0.00 N ATOM 0 H LYS A 11 23.885 0.146 -4.004 1.00 0.00 H new ATOM 0 HA LYS A 11 26.840 -0.136 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.464 0.285 -5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 11 25.494 1.941 -5.190 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.089 1.395 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.818 0.156 -5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 27.016 3.074 -6.378 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.585 2.449 -6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.463 0.649 -7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.170 2.283 -8.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.748 1.123 -9.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 28.511 2.434 -9.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 28.795 0.851 -8.516 1.00 0.00 H new ATOM 172 N ASP A 12 25.051 2.565 -2.843 1.00 0.00 N ATOM 173 CA ASP A 12 25.000 3.745 -1.931 1.00 0.00 C ATOM 174 C ASP A 12 26.308 4.546 -2.023 1.00 0.00 C ATOM 175 O ASP A 12 26.498 5.330 -2.933 1.00 0.00 O ATOM 176 CB ASP A 12 24.807 3.159 -0.531 1.00 0.00 C ATOM 177 CG ASP A 12 24.711 4.292 0.492 1.00 0.00 C ATOM 178 OD1 ASP A 12 25.371 5.299 0.294 1.00 0.00 O ATOM 179 OD2 ASP A 12 23.980 4.134 1.455 1.00 0.00 O ATOM 0 H ASP A 12 24.322 2.538 -3.556 1.00 0.00 H new ATOM 0 HA ASP A 12 24.197 4.435 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 12 23.902 2.552 -0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.640 2.502 -0.283 1.00 0.00 H new ATOM 184 N LYS A 13 27.208 4.364 -1.094 1.00 0.00 N ATOM 185 CA LYS A 13 28.489 5.120 -1.137 1.00 0.00 C ATOM 186 C LYS A 13 29.219 4.863 -2.460 1.00 0.00 C ATOM 187 O LYS A 13 28.617 4.498 -3.450 1.00 0.00 O ATOM 188 CB LYS A 13 29.303 4.584 0.040 1.00 0.00 C ATOM 189 CG LYS A 13 28.447 4.612 1.308 1.00 0.00 C ATOM 190 CD LYS A 13 29.015 5.642 2.286 1.00 0.00 C ATOM 191 CE LYS A 13 28.108 6.874 2.314 1.00 0.00 C ATOM 192 NZ LYS A 13 29.014 8.023 2.038 1.00 0.00 N ATOM 0 H LYS A 13 27.109 3.723 -0.307 1.00 0.00 H new ATOM 0 HA LYS A 13 28.334 6.197 -1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.633 3.566 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.200 5.188 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 13 27.416 4.863 1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.432 3.625 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 13 29.089 5.209 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.024 5.927 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 13 27.321 6.802 1.563 1.00 0.00 H new ATOM 0 HE3 LYS A 13 27.617 6.981 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 28.465 8.906 2.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 29.749 8.070 2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 29.462 7.896 1.108 1.00 0.00 H new ATOM 206 N CYS A 14 30.511 5.048 -2.482 1.00 0.00 N ATOM 207 CA CYS A 14 31.274 4.810 -3.742 1.00 0.00 C ATOM 208 C CYS A 14 31.759 3.360 -3.802 1.00 0.00 C ATOM 209 O CYS A 14 32.360 2.938 -4.771 1.00 0.00 O ATOM 210 CB CYS A 14 32.467 5.768 -3.683 1.00 0.00 C ATOM 211 SG CYS A 14 33.576 5.274 -2.343 1.00 0.00 S ATOM 0 H CYS A 14 31.070 5.353 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 14 30.661 4.980 -4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.001 5.758 -4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.119 6.789 -3.523 1.00 0.00 H new ATOM 216 N ASN A 15 31.503 2.589 -2.779 1.00 0.00 N ATOM 217 CA ASN A 15 31.950 1.175 -2.791 1.00 0.00 C ATOM 218 C ASN A 15 30.732 0.252 -2.787 1.00 0.00 C ATOM 219 O ASN A 15 29.943 0.271 -3.711 1.00 0.00 O ATOM 220 CB ASN A 15 32.800 1.027 -1.532 1.00 0.00 C ATOM 221 CG ASN A 15 34.209 1.531 -1.844 1.00 0.00 C ATOM 222 OD1 ASN A 15 34.889 0.978 -2.684 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.674 2.575 -1.215 1.00 0.00 N ATOM 0 H ASN A 15 31.004 2.881 -1.939 1.00 0.00 H new ATOM 0 HA ASN A 15 32.525 0.907 -3.678 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.366 1.597 -0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 15 32.831 -0.015 -1.215 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.608 2.926 -1.429 1.00 0.00 H new ATOM 0 HD22 ASN A 15 34.104 3.041 -0.509 1.00 0.00 H new ATOM 230 N THR A 16 30.545 -0.550 -1.776 1.00 0.00 N ATOM 231 CA THR A 16 29.338 -1.437 -1.795 1.00 0.00 C ATOM 232 C THR A 16 28.742 -1.598 -0.407 1.00 0.00 C ATOM 233 O THR A 16 29.420 -1.945 0.537 1.00 0.00 O ATOM 234 CB THR A 16 29.803 -2.779 -2.333 1.00 0.00 C ATOM 235 OG1 THR A 16 31.191 -2.723 -2.635 1.00 0.00 O ATOM 236 CG2 THR A 16 29.003 -3.102 -3.596 1.00 0.00 C ATOM 0 H THR A 16 31.151 -0.633 -0.960 1.00 0.00 H new ATOM 0 HA THR A 16 28.555 -1.004 -2.418 1.00 0.00 H new ATOM 0 HB THR A 16 29.642 -3.556 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.486 -3.592 -2.980 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.326 -4.064 -3.995 1.00 0.00 H new ATOM 0 HG22 THR A 16 27.942 -3.148 -3.353 1.00 0.00 H new ATOM 0 HG23 THR A 16 29.171 -2.325 -4.342 1.00 0.00 H new ATOM 244 N CYS A 17 27.475 -1.343 -0.275 1.00 0.00 N ATOM 245 CA CYS A 17 26.827 -1.463 1.059 1.00 0.00 C ATOM 246 C CYS A 17 25.905 -2.677 1.162 1.00 0.00 C ATOM 247 O CYS A 17 25.727 -3.439 0.233 1.00 0.00 O ATOM 248 CB CYS A 17 26.009 -0.198 1.233 1.00 0.00 C ATOM 249 SG CYS A 17 27.095 1.261 1.320 1.00 0.00 S ATOM 0 H CYS A 17 26.857 -1.056 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 17 27.588 -1.592 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.313 -0.091 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.411 -0.267 2.142 1.00 0.00 H new ATOM 254 N ARG A 18 25.304 -2.824 2.310 1.00 0.00 N ATOM 255 CA ARG A 18 24.353 -3.937 2.569 1.00 0.00 C ATOM 256 C ARG A 18 23.213 -3.371 3.414 1.00 0.00 C ATOM 257 O ARG A 18 23.313 -3.285 4.626 1.00 0.00 O ATOM 258 CB ARG A 18 25.149 -4.980 3.354 1.00 0.00 C ATOM 259 CG ARG A 18 24.210 -6.094 3.819 1.00 0.00 C ATOM 260 CD ARG A 18 24.701 -7.439 3.281 1.00 0.00 C ATOM 261 NE ARG A 18 25.902 -7.766 4.099 1.00 0.00 N ATOM 262 CZ ARG A 18 26.055 -8.969 4.581 1.00 0.00 C ATOM 263 NH1 ARG A 18 25.156 -9.469 5.385 1.00 0.00 N ATOM 264 NH2 ARG A 18 27.105 -9.672 4.259 1.00 0.00 N ATOM 0 H ARG A 18 25.439 -2.197 3.103 1.00 0.00 H new ATOM 0 HA ARG A 18 23.934 -4.379 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 18 25.941 -5.394 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.631 -4.514 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.171 -6.119 4.908 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.197 -5.899 3.468 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.934 -8.208 3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.951 -7.373 2.222 1.00 0.00 H new ATOM 0 HE ARG A 18 26.605 -7.050 4.282 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.334 -8.919 5.636 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.275 -10.409 5.762 1.00 0.00 H new ATOM 0 HH21 ARG A 18 27.807 -9.282 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 18 27.224 -10.612 4.636 1.00 0.00 H new ATOM 278 N CYS A 19 22.155 -2.932 2.787 1.00 0.00 N ATOM 279 CA CYS A 19 21.038 -2.317 3.558 1.00 0.00 C ATOM 280 C CYS A 19 20.562 -3.269 4.654 1.00 0.00 C ATOM 281 O CYS A 19 20.401 -4.454 4.441 1.00 0.00 O ATOM 282 CB CYS A 19 19.967 -2.027 2.512 1.00 0.00 C ATOM 283 SG CYS A 19 18.673 -0.994 3.237 1.00 0.00 S ATOM 0 H CYS A 19 22.017 -2.973 1.777 1.00 0.00 H new ATOM 0 HA CYS A 19 21.323 -1.405 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.410 -1.523 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.539 -2.961 2.147 1.00 0.00 H new ATOM 288 N GLY A 20 20.375 -2.756 5.844 1.00 0.00 N ATOM 289 CA GLY A 20 19.952 -3.634 6.977 1.00 0.00 C ATOM 290 C GLY A 20 18.429 -3.688 7.094 1.00 0.00 C ATOM 291 O GLY A 20 17.722 -2.895 6.510 1.00 0.00 O ATOM 0 H GLY A 20 20.496 -1.771 6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.344 -4.640 6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 20 20.378 -3.261 7.908 1.00 0.00 H new ATOM 295 N ALA A 21 17.926 -4.624 7.861 1.00 0.00 N ATOM 296 CA ALA A 21 16.448 -4.748 8.038 1.00 0.00 C ATOM 297 C ALA A 21 15.813 -3.363 8.153 1.00 0.00 C ATOM 298 O ALA A 21 14.666 -3.163 7.804 1.00 0.00 O ATOM 299 CB ALA A 21 16.270 -5.528 9.341 1.00 0.00 C ATOM 0 H ALA A 21 18.480 -5.310 8.374 1.00 0.00 H new ATOM 0 HA ALA A 21 15.971 -5.248 7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 21 15.207 -5.662 9.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 16.747 -6.504 9.249 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.728 -4.976 10.161 1.00 0.00 H new ATOM 305 N ASP A 22 16.551 -2.404 8.633 1.00 0.00 N ATOM 306 CA ASP A 22 15.993 -1.030 8.755 1.00 0.00 C ATOM 307 C ASP A 22 16.185 -0.290 7.431 1.00 0.00 C ATOM 308 O ASP A 22 17.223 -0.378 6.807 1.00 0.00 O ATOM 309 CB ASP A 22 16.804 -0.367 9.870 1.00 0.00 C ATOM 310 CG ASP A 22 15.919 0.623 10.627 1.00 0.00 C ATOM 311 OD1 ASP A 22 15.248 1.405 9.975 1.00 0.00 O ATOM 312 OD2 ASP A 22 15.926 0.581 11.846 1.00 0.00 O ATOM 0 H ASP A 22 17.516 -2.511 8.946 1.00 0.00 H new ATOM 0 HA ASP A 22 14.927 -1.024 8.982 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.188 -1.124 10.554 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.667 0.149 9.449 1.00 0.00 H new ATOM 317 N GLY A 23 15.192 0.431 6.989 1.00 0.00 N ATOM 318 CA GLY A 23 15.325 1.165 5.700 1.00 0.00 C ATOM 319 C GLY A 23 16.019 2.506 5.943 1.00 0.00 C ATOM 320 O GLY A 23 15.589 3.533 5.458 1.00 0.00 O ATOM 0 H GLY A 23 14.296 0.543 7.464 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.899 0.571 4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.341 1.328 5.259 1.00 0.00 H new ATOM 324 N LYS A 24 17.088 2.509 6.693 1.00 0.00 N ATOM 325 CA LYS A 24 17.799 3.790 6.963 1.00 0.00 C ATOM 326 C LYS A 24 19.260 3.540 7.316 1.00 0.00 C ATOM 327 O LYS A 24 19.930 4.410 7.835 1.00 0.00 O ATOM 328 CB LYS A 24 17.060 4.415 8.146 1.00 0.00 C ATOM 329 CG LYS A 24 15.684 4.905 7.688 1.00 0.00 C ATOM 330 CD LYS A 24 15.013 5.680 8.823 1.00 0.00 C ATOM 331 CE LYS A 24 13.919 6.584 8.250 1.00 0.00 C ATOM 332 NZ LYS A 24 14.495 7.957 8.290 1.00 0.00 N ATOM 0 H LYS A 24 17.498 1.683 7.129 1.00 0.00 H new ATOM 0 HA LYS A 24 17.801 4.442 6.089 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.949 3.684 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.637 5.246 8.551 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.787 5.542 6.810 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.064 4.058 7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.584 4.987 9.547 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.752 6.279 9.355 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.660 6.294 7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.005 6.522 8.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.803 8.635 7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.725 8.208 9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.360 7.988 7.713 1.00 0.00 H new ATOM 346 N SER A 25 19.781 2.380 7.029 1.00 0.00 N ATOM 347 CA SER A 25 21.206 2.151 7.347 1.00 0.00 C ATOM 348 C SER A 25 21.713 0.919 6.611 1.00 0.00 C ATOM 349 O SER A 25 20.954 0.203 5.995 1.00 0.00 O ATOM 350 CB SER A 25 21.261 1.950 8.860 1.00 0.00 C ATOM 351 OG SER A 25 20.036 1.383 9.303 1.00 0.00 O ATOM 0 H SER A 25 19.289 1.598 6.597 1.00 0.00 H new ATOM 0 HA SER A 25 21.837 2.984 7.038 1.00 0.00 H new ATOM 0 HB2 SER A 25 22.093 1.296 9.122 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.435 2.903 9.359 1.00 0.00 H new ATOM 0 HG SER A 25 20.069 1.251 10.274 1.00 0.00 H new ATOM 357 N ALA A 26 22.990 0.670 6.653 1.00 0.00 N ATOM 358 CA ALA A 26 23.524 -0.518 5.937 1.00 0.00 C ATOM 359 C ALA A 26 25.025 -0.670 6.178 1.00 0.00 C ATOM 360 O ALA A 26 25.761 0.297 6.166 1.00 0.00 O ATOM 361 CB ALA A 26 23.265 -0.223 4.465 1.00 0.00 C ATOM 0 H ALA A 26 23.682 1.233 7.148 1.00 0.00 H new ATOM 0 HA ALA A 26 23.055 -1.442 6.275 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.629 -1.052 3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.195 -0.097 4.302 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.785 0.691 4.180 1.00 0.00 H new ATOM 367 N ALA A 27 25.498 -1.873 6.350 1.00 0.00 N ATOM 368 CA ALA A 27 26.967 -2.048 6.531 1.00 0.00 C ATOM 369 C ALA A 27 27.600 -1.971 5.156 1.00 0.00 C ATOM 370 O ALA A 27 27.069 -2.489 4.200 1.00 0.00 O ATOM 371 CB ALA A 27 27.172 -3.427 7.133 1.00 0.00 C ATOM 0 H ALA A 27 24.943 -2.729 6.373 1.00 0.00 H new ATOM 0 HA ALA A 27 27.410 -1.291 7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.237 -3.603 7.285 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.654 -3.487 8.090 1.00 0.00 H new ATOM 0 HB3 ALA A 27 26.772 -4.182 6.456 1.00 0.00 H new ATOM 377 N CYS A 28 28.696 -1.308 5.019 1.00 0.00 N ATOM 378 CA CYS A 28 29.276 -1.195 3.661 1.00 0.00 C ATOM 379 C CYS A 28 30.715 -1.684 3.589 1.00 0.00 C ATOM 380 O CYS A 28 31.267 -2.213 4.535 1.00 0.00 O ATOM 381 CB CYS A 28 29.184 0.295 3.338 1.00 0.00 C ATOM 382 SG CYS A 28 28.977 0.547 1.555 1.00 0.00 S ATOM 0 H CYS A 28 29.212 -0.846 5.768 1.00 0.00 H new ATOM 0 HA CYS A 28 28.741 -1.821 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.344 0.738 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 28 30.085 0.804 3.681 1.00 0.00 H new ATOM 387 N THR A 29 31.318 -1.496 2.452 1.00 0.00 N ATOM 388 CA THR A 29 32.719 -1.922 2.249 1.00 0.00 C ATOM 389 C THR A 29 33.417 -0.845 1.431 1.00 0.00 C ATOM 390 O THR A 29 32.772 -0.017 0.808 1.00 0.00 O ATOM 391 CB THR A 29 32.639 -3.266 1.503 1.00 0.00 C ATOM 392 OG1 THR A 29 33.630 -4.145 2.018 1.00 0.00 O ATOM 393 CG2 THR A 29 32.870 -3.066 0.002 1.00 0.00 C ATOM 0 H THR A 29 30.886 -1.055 1.640 1.00 0.00 H new ATOM 0 HA THR A 29 33.284 -2.050 3.172 1.00 0.00 H new ATOM 0 HB THR A 29 31.646 -3.691 1.650 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.582 -5.003 1.547 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.809 -4.028 -0.507 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.109 -2.396 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 29 33.857 -2.632 -0.160 1.00 0.00 H new ATOM 401 N LEU A 30 34.714 -0.839 1.448 1.00 0.00 N ATOM 402 CA LEU A 30 35.457 0.211 0.708 1.00 0.00 C ATOM 403 C LEU A 30 36.250 -0.371 -0.460 1.00 0.00 C ATOM 404 O LEU A 30 36.392 -1.568 -0.613 1.00 0.00 O ATOM 405 CB LEU A 30 36.394 0.818 1.753 1.00 0.00 C ATOM 406 CG LEU A 30 35.607 1.117 3.035 1.00 0.00 C ATOM 407 CD1 LEU A 30 36.575 1.252 4.209 1.00 0.00 C ATOM 408 CD2 LEU A 30 34.825 2.421 2.863 1.00 0.00 C ATOM 0 H LEU A 30 35.294 -1.516 1.943 1.00 0.00 H new ATOM 0 HA LEU A 30 34.786 0.946 0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.211 0.129 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.842 1.734 1.367 1.00 0.00 H new ATOM 0 HG LEU A 30 34.911 0.301 3.232 1.00 0.00 H new ATOM 0 HD11 LEU A 30 36.015 1.465 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 30 37.129 0.322 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 30 37.273 2.066 4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.266 2.633 3.774 1.00 0.00 H new ATOM 0 HD22 LEU A 30 35.519 3.238 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 30 34.132 2.322 2.027 1.00 0.00 H new ATOM 420 N LYS A 31 36.753 0.497 -1.288 1.00 0.00 N ATOM 421 CA LYS A 31 37.538 0.083 -2.482 1.00 0.00 C ATOM 422 C LYS A 31 37.601 1.272 -3.442 1.00 0.00 C ATOM 423 O LYS A 31 37.121 2.347 -3.131 1.00 0.00 O ATOM 424 CB LYS A 31 36.761 -1.078 -3.111 1.00 0.00 C ATOM 425 CG LYS A 31 37.576 -2.366 -2.982 1.00 0.00 C ATOM 426 CD LYS A 31 37.050 -3.406 -3.975 1.00 0.00 C ATOM 427 CE LYS A 31 38.108 -3.669 -5.048 1.00 0.00 C ATOM 428 NZ LYS A 31 37.991 -5.122 -5.358 1.00 0.00 N ATOM 0 H LYS A 31 36.650 1.506 -1.184 1.00 0.00 H new ATOM 0 HA LYS A 31 38.556 -0.222 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 31 35.796 -1.194 -2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 31 36.558 -0.867 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 31 38.629 -2.163 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 31 37.507 -2.752 -1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 31 36.808 -4.332 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 31 36.129 -3.050 -4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 31 37.930 -3.061 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 31 39.106 -3.422 -4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 38.686 -5.378 -6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 38.172 -5.676 -4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 37.033 -5.327 -5.706 1.00 0.00 H new ATOM 442 N ALA A 32 38.175 1.102 -4.599 1.00 0.00 N ATOM 443 CA ALA A 32 38.247 2.244 -5.554 1.00 0.00 C ATOM 444 C ALA A 32 36.894 2.962 -5.617 1.00 0.00 C ATOM 445 O ALA A 32 35.855 2.364 -5.427 1.00 0.00 O ATOM 446 CB ALA A 32 38.584 1.620 -6.906 1.00 0.00 C ATOM 0 H ALA A 32 38.594 0.231 -4.924 1.00 0.00 H new ATOM 0 HA ALA A 32 38.990 2.983 -5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 32 38.653 2.403 -7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 32 39.538 1.096 -6.838 1.00 0.00 H new ATOM 0 HB3 ALA A 32 37.802 0.914 -7.186 1.00 0.00 H new ATOM 452 N CYS A 33 36.904 4.237 -5.881 1.00 0.00 N ATOM 453 CA CYS A 33 35.622 4.996 -5.956 1.00 0.00 C ATOM 454 C CYS A 33 35.668 5.993 -7.116 1.00 0.00 C ATOM 455 O CYS A 33 36.089 7.120 -6.953 1.00 0.00 O ATOM 456 CB CYS A 33 35.522 5.732 -4.619 1.00 0.00 C ATOM 457 SG CYS A 33 35.199 4.539 -3.295 1.00 0.00 S ATOM 0 H CYS A 33 37.745 4.789 -6.049 1.00 0.00 H new ATOM 0 HA CYS A 33 34.764 4.346 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.448 6.272 -4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 33 34.723 6.473 -4.658 1.00 0.00 H new ATOM 462 N PRO A 34 35.230 5.533 -8.255 1.00 0.00 N ATOM 463 CA PRO A 34 35.213 6.381 -9.474 1.00 0.00 C ATOM 464 C PRO A 34 34.266 7.570 -9.292 1.00 0.00 C ATOM 465 O PRO A 34 33.768 7.820 -8.212 1.00 0.00 O ATOM 466 CB PRO A 34 34.734 5.427 -10.568 1.00 0.00 C ATOM 467 CG PRO A 34 33.988 4.360 -9.837 1.00 0.00 C ATOM 468 CD PRO A 34 34.686 4.197 -8.512 1.00 0.00 C ATOM 0 HA PRO A 34 36.182 6.821 -9.710 1.00 0.00 H new ATOM 0 HB2 PRO A 34 34.093 5.938 -11.287 1.00 0.00 H new ATOM 0 HB3 PRO A 34 35.573 5.012 -11.127 1.00 0.00 H new ATOM 0 HG2 PRO A 34 32.944 4.641 -9.696 1.00 0.00 H new ATOM 0 HG3 PRO A 34 33.994 3.426 -10.398 1.00 0.00 H new ATOM 0 HD2 PRO A 34 33.995 3.886 -7.728 1.00 0.00 H new ATOM 0 HD3 PRO A 34 35.473 3.444 -8.561 1.00 0.00 H new ATOM 476 N ASN A 35 34.013 8.304 -10.341 1.00 0.00 N ATOM 477 CA ASN A 35 33.095 9.474 -10.228 1.00 0.00 C ATOM 478 C ASN A 35 31.686 9.085 -10.684 1.00 0.00 C ATOM 479 O ASN A 35 31.380 7.924 -10.861 1.00 0.00 O ATOM 480 CB ASN A 35 33.688 10.533 -11.157 1.00 0.00 C ATOM 481 CG ASN A 35 33.414 11.925 -10.585 1.00 0.00 C ATOM 482 OD1 ASN A 35 33.119 12.067 -9.415 1.00 0.00 O ATOM 483 ND2 ASN A 35 33.501 12.968 -11.366 1.00 0.00 N ATOM 0 H ASN A 35 34.402 8.145 -11.271 1.00 0.00 H new ATOM 0 HA ASN A 35 33.008 9.835 -9.203 1.00 0.00 H new ATOM 0 HB2 ASN A 35 34.761 10.377 -11.265 1.00 0.00 H new ATOM 0 HB3 ASN A 35 33.252 10.445 -12.152 1.00 0.00 H new ATOM 0 HD21 ASN A 35 33.321 13.900 -10.994 1.00 0.00 H new ATOM 0 HD22 ASN A 35 33.749 12.850 -12.348 1.00 0.00 H new ATOM 490 N GLN A 36 30.827 10.048 -10.876 1.00 0.00 N ATOM 491 CA GLN A 36 29.441 9.731 -11.322 1.00 0.00 C ATOM 492 C GLN A 36 29.357 9.760 -12.850 1.00 0.00 C ATOM 493 O GLN A 36 29.825 10.727 -13.430 1.00 0.00 O ATOM 494 CB GLN A 36 28.568 10.831 -10.715 1.00 0.00 C ATOM 495 CG GLN A 36 28.919 12.173 -11.361 1.00 0.00 C ATOM 496 CD GLN A 36 28.848 13.280 -10.308 1.00 0.00 C ATOM 497 OE1 GLN A 36 27.790 13.812 -10.038 1.00 0.00 O ATOM 498 NE2 GLN A 36 29.940 13.651 -9.695 1.00 0.00 N ATOM 499 OXT GLN A 36 28.828 8.818 -13.413 1.00 0.00 O ATOM 0 H GLN A 36 31.025 11.040 -10.743 1.00 0.00 H new ATOM 0 HA GLN A 36 29.123 8.738 -11.006 1.00 0.00 H new ATOM 0 HB2 GLN A 36 27.514 10.603 -10.874 1.00 0.00 H new ATOM 0 HB3 GLN A 36 28.724 10.882 -9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 36 29.919 12.130 -11.792 1.00 0.00 H new ATOM 0 HG3 GLN A 36 28.229 12.388 -12.177 1.00 0.00 H new ATOM 0 HE21 GLN A 36 30.829 13.205 -9.921 1.00 0.00 H new ATOM 0 HE22 GLN A 36 29.904 14.387 -8.990 1.00 0.00 H new TER 508 GLN A 36