USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 GLY N :NH3+ -113:sc= 0.0745 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0.842 (180deg=0.764) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.223 K(o=0.22,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.245 -5.083 11.218 1.00 0.00 N ATOM 2 CA GLY A 1 -8.055 -4.027 10.195 1.00 0.00 C ATOM 3 C GLY A 1 -8.293 -4.540 8.778 1.00 0.00 C ATOM 4 O GLY A 1 -8.307 -5.751 8.547 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.077 -4.857 11.800 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.390 -6.000 10.748 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.402 -5.134 11.825 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.736 -3.201 10.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.042 -3.631 10.270 1.00 0.00 H new ATOM 10 N VAL A 2 -8.475 -3.628 7.814 1.00 0.00 N ATOM 11 CA VAL A 2 -8.718 -3.917 6.384 1.00 0.00 C ATOM 12 C VAL A 2 -8.043 -2.821 5.561 1.00 0.00 C ATOM 13 O VAL A 2 -8.148 -1.643 5.901 1.00 0.00 O ATOM 14 CB VAL A 2 -10.229 -3.946 6.030 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.467 -4.321 4.555 1.00 0.00 C ATOM 16 CG2 VAL A 2 -11.031 -4.931 6.899 1.00 0.00 C ATOM 0 H VAL A 2 -8.457 -2.627 8.011 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.312 -4.904 6.163 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.578 -2.932 6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.538 -4.330 4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.980 -3.589 3.910 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.052 -5.310 4.359 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.080 -4.906 6.604 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.640 -5.939 6.762 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.942 -4.647 7.948 1.00 0.00 H new ATOM 26 N CYS A 3 -7.358 -3.195 4.479 1.00 0.00 N ATOM 27 CA CYS A 3 -6.774 -2.224 3.550 1.00 0.00 C ATOM 28 C CYS A 3 -7.865 -1.671 2.597 1.00 0.00 C ATOM 29 O CYS A 3 -8.483 -2.472 1.881 1.00 0.00 O ATOM 30 CB CYS A 3 -5.626 -2.883 2.770 1.00 0.00 C ATOM 31 SG CYS A 3 -4.810 -1.813 1.547 1.00 0.00 S ATOM 0 H CYS A 3 -7.193 -4.168 4.223 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.367 -1.382 4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.877 -3.232 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.014 -3.764 2.258 1.00 0.00 H new ATOM 36 N PRO A 4 -8.134 -0.346 2.581 1.00 0.00 N ATOM 37 CA PRO A 4 -9.181 0.259 1.755 1.00 0.00 C ATOM 38 C PRO A 4 -8.844 0.240 0.257 1.00 0.00 C ATOM 39 O PRO A 4 -7.737 -0.111 -0.151 1.00 0.00 O ATOM 40 CB PRO A 4 -9.361 1.686 2.297 1.00 0.00 C ATOM 41 CG PRO A 4 -7.999 2.011 2.903 1.00 0.00 C ATOM 42 CD PRO A 4 -7.555 0.663 3.459 1.00 0.00 C ATOM 0 HA PRO A 4 -10.108 -0.311 1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.625 2.386 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.154 1.735 3.043 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.303 2.391 2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.073 2.768 3.684 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.468 0.587 3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.900 0.532 4.485 1.00 0.00 H new ATOM 50 N LYS A 5 -9.813 0.648 -0.573 1.00 0.00 N ATOM 51 CA LYS A 5 -9.769 0.618 -2.049 1.00 0.00 C ATOM 52 C LYS A 5 -8.881 1.725 -2.678 1.00 0.00 C ATOM 53 O LYS A 5 -9.175 2.258 -3.753 1.00 0.00 O ATOM 54 CB LYS A 5 -11.219 0.644 -2.582 1.00 0.00 C ATOM 55 CG LYS A 5 -12.056 -0.560 -2.120 1.00 0.00 C ATOM 56 CD LYS A 5 -13.462 -0.514 -2.732 1.00 0.00 C ATOM 57 CE LYS A 5 -14.284 -1.717 -2.254 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.658 -1.706 -2.822 1.00 0.00 N ATOM 0 H LYS A 5 -10.692 1.027 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.281 -0.307 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.704 1.563 -2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.198 0.667 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.559 -1.486 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.128 -0.563 -1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.961 0.413 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.394 -0.519 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.779 -2.640 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.340 -1.710 -1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.183 -2.534 -2.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.148 -0.837 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.605 -1.739 -3.860 1.00 0.00 H new ATOM 72 N ILE A 6 -7.799 2.102 -1.991 1.00 0.00 N ATOM 73 CA ILE A 6 -6.812 3.116 -2.413 1.00 0.00 C ATOM 74 C ILE A 6 -5.821 2.564 -3.458 1.00 0.00 C ATOM 75 O ILE A 6 -5.727 1.350 -3.669 1.00 0.00 O ATOM 76 CB ILE A 6 -6.066 3.691 -1.179 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.241 2.613 -0.431 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.067 4.407 -0.253 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.334 3.178 0.667 1.00 0.00 C ATOM 0 H ILE A 6 -7.571 1.694 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.358 3.926 -2.897 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.338 4.422 -1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.925 1.889 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.628 2.072 -1.153 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.539 4.809 0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.547 5.221 -0.796 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.824 3.698 0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.790 2.363 1.144 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.625 3.880 0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.941 3.693 1.411 1.00 0.00 H new ATOM 91 N LEU A 7 -5.039 3.463 -4.068 1.00 0.00 N ATOM 92 CA LEU A 7 -3.901 3.134 -4.933 1.00 0.00 C ATOM 93 C LEU A 7 -2.737 4.085 -4.606 1.00 0.00 C ATOM 94 O LEU A 7 -2.546 5.121 -5.243 1.00 0.00 O ATOM 95 CB LEU A 7 -4.365 3.170 -6.408 1.00 0.00 C ATOM 96 CG LEU A 7 -3.316 2.682 -7.431 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.964 1.197 -7.250 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.848 2.902 -8.854 1.00 0.00 C ATOM 0 H LEU A 7 -5.185 4.468 -3.970 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.529 2.125 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.261 2.557 -6.507 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.649 4.192 -6.660 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.407 3.260 -7.264 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.223 0.905 -7.994 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.557 1.039 -6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.862 0.592 -7.376 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.108 2.558 -9.576 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.773 2.341 -8.987 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.041 3.963 -9.010 1.00 0.00 H new ATOM 110 N LYS A 8 -1.976 3.730 -3.565 1.00 0.00 N ATOM 111 CA LYS A 8 -0.819 4.484 -3.056 1.00 0.00 C ATOM 112 C LYS A 8 0.486 3.763 -3.427 1.00 0.00 C ATOM 113 O LYS A 8 0.625 2.578 -3.136 1.00 0.00 O ATOM 114 CB LYS A 8 -0.966 4.628 -1.525 1.00 0.00 C ATOM 115 CG LYS A 8 0.098 5.577 -0.950 1.00 0.00 C ATOM 116 CD LYS A 8 0.029 5.700 0.574 1.00 0.00 C ATOM 117 CE LYS A 8 1.017 6.787 1.026 1.00 0.00 C ATOM 118 NZ LYS A 8 1.118 6.876 2.506 1.00 0.00 N ATOM 0 H LYS A 8 -2.153 2.878 -3.032 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.783 5.476 -3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.960 5.005 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.876 3.649 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.088 5.220 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.025 6.564 -1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.983 5.956 0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.276 4.747 1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.002 6.576 0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.701 7.751 0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.644 7.734 2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.164 6.917 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.617 6.040 2.871 1.00 0.00 H new ATOM 132 N LYS A 9 1.443 4.434 -4.069 1.00 0.00 N ATOM 133 CA LYS A 9 2.745 3.831 -4.415 1.00 0.00 C ATOM 134 C LYS A 9 3.635 3.582 -3.181 1.00 0.00 C ATOM 135 O LYS A 9 3.485 4.238 -2.148 1.00 0.00 O ATOM 136 CB LYS A 9 3.460 4.661 -5.494 1.00 0.00 C ATOM 137 CG LYS A 9 3.700 6.107 -5.061 1.00 0.00 C ATOM 138 CD LYS A 9 4.381 6.905 -6.180 1.00 0.00 C ATOM 139 CE LYS A 9 4.371 8.395 -5.823 1.00 0.00 C ATOM 140 NZ LYS A 9 5.054 9.215 -6.858 1.00 0.00 N ATOM 0 H LYS A 9 1.346 5.405 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 9 2.544 2.844 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.415 4.194 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.865 4.653 -6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.751 6.575 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.321 6.125 -4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.406 6.559 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.862 6.743 -7.125 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.341 8.735 -5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.862 8.542 -4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.027 10.217 -6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.043 8.907 -6.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.570 9.095 -7.771 1.00 0.00 H new ATOM 154 N CYS A 10 4.578 2.644 -3.295 1.00 0.00 N ATOM 155 CA CYS A 10 5.430 2.193 -2.182 1.00 0.00 C ATOM 156 C CYS A 10 6.727 1.492 -2.619 1.00 0.00 C ATOM 157 O CYS A 10 6.826 0.931 -3.713 1.00 0.00 O ATOM 158 CB CYS A 10 4.613 1.262 -1.266 1.00 0.00 C ATOM 159 SG CYS A 10 3.980 -0.243 -2.061 1.00 0.00 S ATOM 0 H CYS A 10 4.777 2.167 -4.174 1.00 0.00 H new ATOM 0 HA CYS A 10 5.746 3.091 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.236 0.972 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.770 1.823 -0.863 1.00 0.00 H new ATOM 164 N ARG A 11 7.709 1.509 -1.710 1.00 0.00 N ATOM 165 CA ARG A 11 8.954 0.731 -1.752 1.00 0.00 C ATOM 166 C ARG A 11 8.916 -0.411 -0.715 1.00 0.00 C ATOM 167 O ARG A 11 9.591 -1.426 -0.909 1.00 0.00 O ATOM 168 CB ARG A 11 10.136 1.692 -1.500 1.00 0.00 C ATOM 169 CG ARG A 11 11.523 1.028 -1.416 1.00 0.00 C ATOM 170 CD ARG A 11 11.899 0.219 -2.668 1.00 0.00 C ATOM 171 NE ARG A 11 13.173 -0.497 -2.481 1.00 0.00 N ATOM 172 CZ ARG A 11 13.348 -1.673 -1.884 1.00 0.00 C ATOM 173 NH1 ARG A 11 12.354 -2.346 -1.337 1.00 0.00 N ATOM 174 NH2 ARG A 11 14.553 -2.197 -1.827 1.00 0.00 N ATOM 0 H ARG A 11 7.654 2.098 -0.879 1.00 0.00 H new ATOM 0 HA ARG A 11 9.075 0.265 -2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.155 2.434 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.953 2.230 -0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.276 1.799 -1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.549 0.369 -0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.107 -0.496 -2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.978 0.888 -3.525 1.00 0.00 H new ATOM 0 HE ARG A 11 14.009 -0.043 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.407 -1.968 -1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.532 -3.245 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.344 -1.702 -2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.696 -3.098 -1.371 1.00 0.00 H new ATOM 188 N ARG A 12 8.126 -0.257 0.358 1.00 0.00 N ATOM 189 CA ARG A 12 7.952 -1.216 1.461 1.00 0.00 C ATOM 190 C ARG A 12 6.695 -0.922 2.290 1.00 0.00 C ATOM 191 O ARG A 12 6.037 0.100 2.104 1.00 0.00 O ATOM 192 CB ARG A 12 9.224 -1.259 2.341 1.00 0.00 C ATOM 193 CG ARG A 12 9.561 0.101 2.982 1.00 0.00 C ATOM 194 CD ARG A 12 10.774 -0.006 3.912 1.00 0.00 C ATOM 195 NE ARG A 12 11.113 1.308 4.489 1.00 0.00 N ATOM 196 CZ ARG A 12 12.009 1.542 5.442 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.710 0.572 5.994 1.00 0.00 N ATOM 198 NH2 ARG A 12 12.213 2.773 5.859 1.00 0.00 N ATOM 0 H ARG A 12 7.562 0.583 0.487 1.00 0.00 H new ATOM 0 HA ARG A 12 7.805 -2.204 1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.090 -2.001 3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.068 -1.587 1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.763 0.833 2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.700 0.464 3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.562 -0.715 4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.628 -0.396 3.358 1.00 0.00 H new ATOM 0 HE ARG A 12 10.611 2.116 4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.572 -0.392 5.692 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.390 0.786 6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.684 3.544 5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.900 2.956 6.590 1.00 0.00 H new ATOM 212 N ASP A 13 6.353 -1.827 3.209 1.00 0.00 N ATOM 213 CA ASP A 13 5.095 -1.789 3.975 1.00 0.00 C ATOM 214 C ASP A 13 4.954 -0.524 4.840 1.00 0.00 C ATOM 215 O ASP A 13 3.841 -0.069 5.094 1.00 0.00 O ATOM 216 CB ASP A 13 4.991 -3.031 4.874 1.00 0.00 C ATOM 217 CG ASP A 13 5.161 -4.356 4.117 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.530 -4.514 3.048 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.929 -5.224 4.595 1.00 0.00 O ATOM 0 H ASP A 13 6.947 -2.620 3.449 1.00 0.00 H new ATOM 0 HA ASP A 13 4.286 -1.775 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.750 -2.969 5.654 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.021 -3.029 5.371 1.00 0.00 H new ATOM 224 N SER A 14 6.077 0.071 5.255 1.00 0.00 N ATOM 225 CA SER A 14 6.137 1.320 6.032 1.00 0.00 C ATOM 226 C SER A 14 5.559 2.546 5.290 1.00 0.00 C ATOM 227 O SER A 14 5.222 3.546 5.930 1.00 0.00 O ATOM 228 CB SER A 14 7.596 1.615 6.420 1.00 0.00 C ATOM 229 OG SER A 14 8.228 0.490 7.023 1.00 0.00 O ATOM 0 H SER A 14 7.000 -0.313 5.055 1.00 0.00 H new ATOM 0 HA SER A 14 5.515 1.161 6.913 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.154 1.911 5.532 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.624 2.459 7.110 1.00 0.00 H new ATOM 0 HG SER A 14 9.153 0.719 7.253 1.00 0.00 H new ATOM 235 N ASP A 15 5.420 2.487 3.959 1.00 0.00 N ATOM 236 CA ASP A 15 4.763 3.528 3.151 1.00 0.00 C ATOM 237 C ASP A 15 3.226 3.403 3.168 1.00 0.00 C ATOM 238 O ASP A 15 2.516 4.372 2.889 1.00 0.00 O ATOM 239 CB ASP A 15 5.239 3.426 1.693 1.00 0.00 C ATOM 240 CG ASP A 15 6.758 3.570 1.509 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.338 4.574 1.991 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.354 2.704 0.824 1.00 0.00 O ATOM 0 H ASP A 15 5.765 1.704 3.403 1.00 0.00 H new ATOM 0 HA ASP A 15 5.034 4.489 3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.926 2.464 1.288 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.740 4.197 1.106 1.00 0.00 H new ATOM 247 N CYS A 16 2.704 2.213 3.475 1.00 0.00 N ATOM 248 CA CYS A 16 1.289 1.855 3.330 1.00 0.00 C ATOM 249 C CYS A 16 0.466 2.095 4.612 1.00 0.00 C ATOM 250 O CYS A 16 0.930 1.767 5.712 1.00 0.00 O ATOM 251 CB CYS A 16 1.203 0.407 2.835 1.00 0.00 C ATOM 252 SG CYS A 16 2.022 0.125 1.243 1.00 0.00 S ATOM 0 H CYS A 16 3.270 1.448 3.842 1.00 0.00 H new ATOM 0 HA CYS A 16 0.834 2.517 2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.648 -0.249 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.154 0.125 2.748 1.00 0.00 H new ATOM 257 N PRO A 17 -0.745 2.680 4.487 1.00 0.00 N ATOM 258 CA PRO A 17 -1.521 3.150 5.629 1.00 0.00 C ATOM 259 C PRO A 17 -2.373 2.031 6.242 1.00 0.00 C ATOM 260 O PRO A 17 -2.845 1.135 5.540 1.00 0.00 O ATOM 261 CB PRO A 17 -2.371 4.281 5.054 1.00 0.00 C ATOM 262 CG PRO A 17 -2.708 3.778 3.653 1.00 0.00 C ATOM 263 CD PRO A 17 -1.395 3.112 3.246 1.00 0.00 C ATOM 0 HA PRO A 17 -0.892 3.487 6.453 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.269 4.453 5.648 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.823 5.223 5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.541 3.074 3.659 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.982 4.591 2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.579 2.262 2.588 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.760 3.808 2.698 1.00 0.00 H new ATOM 271 N GLY A 18 -2.587 2.091 7.562 1.00 0.00 N ATOM 272 CA GLY A 18 -3.449 1.149 8.285 1.00 0.00 C ATOM 273 C GLY A 18 -2.964 -0.298 8.161 1.00 0.00 C ATOM 274 O GLY A 18 -1.828 -0.616 8.520 1.00 0.00 O ATOM 0 H GLY A 18 -2.164 2.799 8.162 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.485 1.428 9.338 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.466 1.223 7.900 1.00 0.00 H new ATOM 278 N ALA A 19 -3.837 -1.173 7.653 1.00 0.00 N ATOM 279 CA ALA A 19 -3.559 -2.595 7.421 1.00 0.00 C ATOM 280 C ALA A 19 -2.929 -2.904 6.043 1.00 0.00 C ATOM 281 O ALA A 19 -2.630 -4.067 5.760 1.00 0.00 O ATOM 282 CB ALA A 19 -4.876 -3.356 7.622 1.00 0.00 C ATOM 0 H ALA A 19 -4.784 -0.905 7.384 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.801 -2.919 8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.710 -4.421 7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.236 -3.198 8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.619 -2.991 6.913 1.00 0.00 H new ATOM 288 N CYS A 20 -2.737 -1.905 5.170 1.00 0.00 N ATOM 289 CA CYS A 20 -2.126 -2.104 3.847 1.00 0.00 C ATOM 290 C CYS A 20 -0.649 -2.536 3.929 1.00 0.00 C ATOM 291 O CYS A 20 0.105 -2.086 4.794 1.00 0.00 O ATOM 292 CB CYS A 20 -2.269 -0.838 2.989 1.00 0.00 C ATOM 293 SG CYS A 20 -3.963 -0.300 2.616 1.00 0.00 S ATOM 0 H CYS A 20 -3.000 -0.938 5.360 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.668 -2.922 3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.756 -0.022 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.748 -1.004 2.046 1.00 0.00 H new ATOM 298 N ILE A 21 -0.230 -3.367 2.973 1.00 0.00 N ATOM 299 CA ILE A 21 1.151 -3.839 2.753 1.00 0.00 C ATOM 300 C ILE A 21 1.578 -3.530 1.312 1.00 0.00 C ATOM 301 O ILE A 21 0.734 -3.403 0.425 1.00 0.00 O ATOM 302 CB ILE A 21 1.268 -5.352 3.066 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.221 -6.209 2.316 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.190 -5.570 4.588 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.515 -7.713 2.350 1.00 0.00 C ATOM 0 H ILE A 21 -0.878 -3.755 2.288 1.00 0.00 H new ATOM 0 HA ILE A 21 1.823 -3.313 3.432 1.00 0.00 H new ATOM 0 HB ILE A 21 2.238 -5.691 2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.762 -6.030 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.173 -5.881 1.278 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.272 -6.634 4.808 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.006 -5.035 5.074 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.237 -5.195 4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.262 -8.248 1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.483 -7.905 1.886 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.534 -8.057 3.384 1.00 0.00 H new ATOM 317 N CYS A 22 2.877 -3.407 1.049 1.00 0.00 N ATOM 318 CA CYS A 22 3.388 -3.117 -0.294 1.00 0.00 C ATOM 319 C CYS A 22 3.369 -4.382 -1.168 1.00 0.00 C ATOM 320 O CYS A 22 3.798 -5.455 -0.728 1.00 0.00 O ATOM 321 CB CYS A 22 4.789 -2.499 -0.189 1.00 0.00 C ATOM 322 SG CYS A 22 5.369 -1.697 -1.712 1.00 0.00 S ATOM 0 H CYS A 22 3.605 -3.505 1.757 1.00 0.00 H new ATOM 0 HA CYS A 22 2.739 -2.391 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.790 -1.765 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.497 -3.279 0.089 1.00 0.00 H new ATOM 327 N ARG A 23 2.831 -4.281 -2.389 1.00 0.00 N ATOM 328 CA ARG A 23 2.698 -5.398 -3.341 1.00 0.00 C ATOM 329 C ARG A 23 3.716 -5.293 -4.491 1.00 0.00 C ATOM 330 O ARG A 23 4.354 -4.255 -4.683 1.00 0.00 O ATOM 331 CB ARG A 23 1.250 -5.485 -3.866 1.00 0.00 C ATOM 332 CG ARG A 23 0.144 -5.445 -2.791 1.00 0.00 C ATOM 333 CD ARG A 23 0.340 -6.360 -1.572 1.00 0.00 C ATOM 334 NE ARG A 23 0.521 -7.775 -1.947 1.00 0.00 N ATOM 335 CZ ARG A 23 1.507 -8.592 -1.585 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.563 -8.190 -0.905 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.441 -9.863 -1.919 1.00 0.00 N ATOM 0 H ARG A 23 2.466 -3.401 -2.754 1.00 0.00 H new ATOM 0 HA ARG A 23 2.923 -6.323 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.085 -4.662 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.144 -6.409 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.050 -4.419 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.802 -5.706 -3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.209 -6.024 -1.006 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.523 -6.270 -0.913 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.194 -8.174 -2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.651 -7.211 -0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.291 -8.858 -0.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.641 -10.210 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.189 -10.501 -1.648 1.00 0.00 H new ATOM 351 N GLY A 24 3.858 -6.368 -5.280 1.00 0.00 N ATOM 352 CA GLY A 24 4.900 -6.517 -6.316 1.00 0.00 C ATOM 353 C GLY A 24 4.778 -5.561 -7.509 1.00 0.00 C ATOM 354 O GLY A 24 5.759 -5.347 -8.222 1.00 0.00 O ATOM 0 H GLY A 24 3.240 -7.177 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.875 -6.370 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.876 -7.541 -6.688 1.00 0.00 H new ATOM 358 N ASN A 25 3.609 -4.944 -7.703 1.00 0.00 N ATOM 359 CA ASN A 25 3.383 -3.866 -8.677 1.00 0.00 C ATOM 360 C ASN A 25 3.936 -2.486 -8.234 1.00 0.00 C ATOM 361 O ASN A 25 3.926 -1.543 -9.030 1.00 0.00 O ATOM 362 CB ASN A 25 1.879 -3.789 -9.006 1.00 0.00 C ATOM 363 CG ASN A 25 0.992 -3.297 -7.860 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.402 -3.192 -6.710 1.00 0.00 O ATOM 365 ND2 ASN A 25 -0.260 -2.986 -8.144 1.00 0.00 N ATOM 0 H ASN A 25 2.770 -5.185 -7.175 1.00 0.00 H new ATOM 0 HA ASN A 25 3.951 -4.118 -9.573 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.743 -3.127 -9.861 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.538 -4.778 -9.311 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.884 -2.659 -7.407 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.603 -3.073 -9.101 1.00 0.00 H new ATOM 372 N GLY A 26 4.404 -2.353 -6.984 1.00 0.00 N ATOM 373 CA GLY A 26 4.932 -1.107 -6.407 1.00 0.00 C ATOM 374 C GLY A 26 3.874 -0.227 -5.734 1.00 0.00 C ATOM 375 O GLY A 26 4.123 0.962 -5.539 1.00 0.00 O ATOM 0 H GLY A 26 4.426 -3.133 -6.327 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.700 -1.356 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.418 -0.532 -7.196 1.00 0.00 H new ATOM 379 N TYR A 27 2.700 -0.775 -5.400 1.00 0.00 N ATOM 380 CA TYR A 27 1.592 -0.073 -4.731 1.00 0.00 C ATOM 381 C TYR A 27 1.050 -0.857 -3.516 1.00 0.00 C ATOM 382 O TYR A 27 1.223 -2.071 -3.396 1.00 0.00 O ATOM 383 CB TYR A 27 0.461 0.204 -5.742 1.00 0.00 C ATOM 384 CG TYR A 27 0.758 1.341 -6.701 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.678 1.171 -7.754 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.154 2.596 -6.501 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.035 2.261 -8.566 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.490 3.688 -7.323 1.00 0.00 C ATOM 389 CZ TYR A 27 1.434 3.523 -8.362 1.00 0.00 C ATOM 390 OH TYR A 27 1.782 4.587 -9.138 1.00 0.00 O ATOM 0 H TYR A 27 2.485 -1.753 -5.594 1.00 0.00 H new ATOM 0 HA TYR A 27 1.982 0.872 -4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.271 -0.702 -6.317 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.454 0.433 -5.195 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.111 0.199 -7.938 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.572 2.722 -5.712 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.770 2.134 -9.347 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.027 4.650 -7.160 1.00 0.00 H new ATOM 0 HH TYR A 27 1.270 5.375 -8.861 1.00 0.00 H new ATOM 400 N CYS A 28 0.394 -0.150 -2.596 1.00 0.00 N ATOM 401 CA CYS A 28 -0.199 -0.677 -1.362 1.00 0.00 C ATOM 402 C CYS A 28 -1.485 -1.479 -1.635 1.00 0.00 C ATOM 403 O CYS A 28 -2.352 -1.034 -2.393 1.00 0.00 O ATOM 404 CB CYS A 28 -0.473 0.508 -0.422 1.00 0.00 C ATOM 405 SG CYS A 28 1.030 1.417 0.021 1.00 0.00 S ATOM 0 H CYS A 28 0.254 0.856 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 28 0.498 -1.374 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.176 1.190 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.951 0.142 0.486 1.00 0.00 H new ATOM 410 N GLY A 29 -1.616 -2.644 -0.994 1.00 0.00 N ATOM 411 CA GLY A 29 -2.782 -3.537 -1.079 1.00 0.00 C ATOM 412 C GLY A 29 -2.955 -4.426 0.154 1.00 0.00 C ATOM 413 O GLY A 29 -2.311 -4.229 1.181 1.00 0.00 O ATOM 0 H GLY A 29 -0.888 -3.007 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.682 -2.937 -1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.684 -4.168 -1.962 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.835 -5.412 0.074 1.00 0.00 N TER 420 NH2 A 30