USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0878 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.72! C(o=-1.7!,f=-1.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.493) USER MOD Single : A 12 CYS SG : rot 27:sc= 0.0872 USER MOD Single : A 14 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.485) USER MOD Single : A 16 ASN : amide:sc= -0.0187 K(o=-0.019,f=-0.67) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0056 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -170:sc= -3.46 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot -84:sc= 1.12 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 20:sc= 0.421 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -35.819 -9.779 -7.141 1.00 0.00 N ATOM 2 CA GLY A 1 -35.267 -11.088 -7.439 1.00 0.00 C ATOM 3 C GLY A 1 -33.847 -11.247 -6.934 1.00 0.00 C ATOM 4 O GLY A 1 -33.300 -10.342 -6.304 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.745 -9.889 -6.681 1.00 0.00 H new ATOM 0 H2 GLY A 1 -35.175 -9.267 -6.505 1.00 0.00 H new ATOM 0 H3 GLY A 1 -35.933 -9.241 -8.024 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -35.897 -11.855 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.286 -11.250 -8.517 1.00 0.00 H new ATOM 8 N SER A 2 -33.249 -12.402 -7.208 1.00 0.00 N ATOM 9 CA SER A 2 -31.885 -12.680 -6.771 1.00 0.00 C ATOM 10 C SER A 2 -30.998 -11.451 -6.949 1.00 0.00 C ATOM 11 O SER A 2 -31.197 -10.655 -7.866 1.00 0.00 O ATOM 12 CB SER A 2 -31.306 -13.859 -7.555 1.00 0.00 C ATOM 13 OG SER A 2 -29.936 -14.051 -7.250 1.00 0.00 O ATOM 0 H SER A 2 -33.687 -13.161 -7.730 1.00 0.00 H new ATOM 0 HA SER A 2 -31.913 -12.937 -5.712 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.864 -14.765 -7.320 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.422 -13.681 -8.624 1.00 0.00 H new ATOM 0 HG SER A 2 -29.590 -14.811 -7.763 1.00 0.00 H new ATOM 19 N SER A 3 -30.017 -11.305 -6.064 1.00 0.00 N ATOM 20 CA SER A 3 -29.100 -10.173 -6.119 1.00 0.00 C ATOM 21 C SER A 3 -27.654 -10.649 -6.216 1.00 0.00 C ATOM 22 O SER A 3 -27.229 -11.536 -5.477 1.00 0.00 O ATOM 23 CB SER A 3 -29.275 -9.287 -4.884 1.00 0.00 C ATOM 24 OG SER A 3 -30.628 -8.893 -4.728 1.00 0.00 O ATOM 0 H SER A 3 -29.837 -11.957 -5.300 1.00 0.00 H new ATOM 0 HA SER A 3 -29.333 -9.591 -7.011 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.945 -9.826 -3.996 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.643 -8.403 -4.974 1.00 0.00 H new ATOM 0 HG SER A 3 -30.715 -8.329 -3.931 1.00 0.00 H new ATOM 30 N GLY A 4 -26.900 -10.051 -7.134 1.00 0.00 N ATOM 31 CA GLY A 4 -25.510 -10.426 -7.312 1.00 0.00 C ATOM 32 C GLY A 4 -24.604 -9.225 -7.498 1.00 0.00 C ATOM 33 O GLY A 4 -24.315 -8.826 -8.626 1.00 0.00 O ATOM 0 H GLY A 4 -27.228 -9.313 -7.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.177 -10.997 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.422 -11.081 -8.179 1.00 0.00 H new ATOM 37 N SER A 5 -24.156 -8.646 -6.389 1.00 0.00 N ATOM 38 CA SER A 5 -23.283 -7.480 -6.434 1.00 0.00 C ATOM 39 C SER A 5 -21.818 -7.900 -6.511 1.00 0.00 C ATOM 40 O SER A 5 -21.501 -9.089 -6.491 1.00 0.00 O ATOM 41 CB SER A 5 -23.508 -6.599 -5.203 1.00 0.00 C ATOM 42 OG SER A 5 -24.725 -5.880 -5.307 1.00 0.00 O ATOM 0 H SER A 5 -24.384 -8.966 -5.448 1.00 0.00 H new ATOM 0 HA SER A 5 -23.527 -6.909 -7.330 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.523 -7.218 -4.306 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.678 -5.901 -5.094 1.00 0.00 H new ATOM 0 HG SER A 5 -24.847 -5.326 -4.508 1.00 0.00 H new ATOM 48 N SER A 6 -20.930 -6.915 -6.600 1.00 0.00 N ATOM 49 CA SER A 6 -19.499 -7.182 -6.685 1.00 0.00 C ATOM 50 C SER A 6 -18.838 -7.035 -5.318 1.00 0.00 C ATOM 51 O SER A 6 -18.347 -5.963 -4.965 1.00 0.00 O ATOM 52 CB SER A 6 -18.840 -6.233 -7.687 1.00 0.00 C ATOM 53 OG SER A 6 -19.335 -6.451 -8.997 1.00 0.00 O ATOM 0 H SER A 6 -21.176 -5.925 -6.615 1.00 0.00 H new ATOM 0 HA SER A 6 -19.365 -8.209 -7.026 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.026 -5.200 -7.392 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.760 -6.378 -7.674 1.00 0.00 H new ATOM 0 HG SER A 6 -18.900 -5.831 -9.619 1.00 0.00 H new ATOM 59 N GLY A 7 -18.828 -8.122 -4.551 1.00 0.00 N ATOM 60 CA GLY A 7 -18.225 -8.094 -3.232 1.00 0.00 C ATOM 61 C GLY A 7 -16.849 -8.728 -3.210 1.00 0.00 C ATOM 62 O GLY A 7 -15.852 -8.073 -3.514 1.00 0.00 O ATOM 0 H GLY A 7 -19.227 -9.021 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.151 -7.061 -2.892 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.873 -8.616 -2.528 1.00 0.00 H new ATOM 66 N GLN A 8 -16.793 -10.006 -2.848 1.00 0.00 N ATOM 67 CA GLN A 8 -15.528 -10.727 -2.785 1.00 0.00 C ATOM 68 C GLN A 8 -15.135 -11.258 -4.160 1.00 0.00 C ATOM 69 O GLN A 8 -14.728 -12.412 -4.299 1.00 0.00 O ATOM 70 CB GLN A 8 -15.624 -11.883 -1.787 1.00 0.00 C ATOM 71 CG GLN A 8 -16.609 -12.964 -2.202 1.00 0.00 C ATOM 72 CD GLN A 8 -18.039 -12.622 -1.833 1.00 0.00 C ATOM 73 OE1 GLN A 8 -18.371 -12.473 -0.657 1.00 0.00 O ATOM 74 NE2 GLN A 8 -18.896 -12.495 -2.840 1.00 0.00 N ATOM 0 H GLN A 8 -17.609 -10.563 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 8 -14.759 -10.031 -2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -14.637 -12.330 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -15.918 -11.489 -0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -16.542 -13.117 -3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -16.331 -13.905 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -18.578 -12.627 -3.800 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -19.872 -12.265 -2.653 1.00 0.00 H new ATOM 83 N LYS A 9 -15.260 -10.409 -5.174 1.00 0.00 N ATOM 84 CA LYS A 9 -14.918 -10.791 -6.539 1.00 0.00 C ATOM 85 C LYS A 9 -13.408 -10.935 -6.702 1.00 0.00 C ATOM 86 O LYS A 9 -12.927 -11.913 -7.273 1.00 0.00 O ATOM 87 CB LYS A 9 -15.452 -9.755 -7.530 1.00 0.00 C ATOM 88 CG LYS A 9 -15.564 -10.274 -8.953 1.00 0.00 C ATOM 89 CD LYS A 9 -16.733 -11.233 -9.106 1.00 0.00 C ATOM 90 CE LYS A 9 -18.019 -10.494 -9.445 1.00 0.00 C ATOM 91 NZ LYS A 9 -19.195 -11.408 -9.464 1.00 0.00 N ATOM 0 H LYS A 9 -15.596 -9.451 -5.076 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.382 -11.755 -6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -16.434 -9.419 -7.197 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.796 -8.884 -7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.688 -9.436 -9.638 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.639 -10.779 -9.231 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -16.511 -11.957 -9.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.868 -11.795 -8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.186 -9.702 -8.715 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -17.916 -10.014 -10.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.052 -10.867 -9.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.047 -12.149 -10.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.309 -11.847 -8.528 1.00 0.00 H new ATOM 105 N GLU A 10 -12.667 -9.955 -6.194 1.00 0.00 N ATOM 106 CA GLU A 10 -11.212 -9.974 -6.284 1.00 0.00 C ATOM 107 C GLU A 10 -10.598 -8.889 -5.402 1.00 0.00 C ATOM 108 O GLU A 10 -11.203 -7.841 -5.176 1.00 0.00 O ATOM 109 CB GLU A 10 -10.765 -9.781 -7.734 1.00 0.00 C ATOM 110 CG GLU A 10 -9.350 -10.265 -8.005 1.00 0.00 C ATOM 111 CD GLU A 10 -9.156 -11.726 -7.652 1.00 0.00 C ATOM 112 OE1 GLU A 10 -10.014 -12.548 -8.038 1.00 0.00 O ATOM 113 OE2 GLU A 10 -8.148 -12.049 -6.990 1.00 0.00 O ATOM 0 H GLU A 10 -13.050 -9.139 -5.717 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.865 -10.945 -5.931 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.454 -10.312 -8.391 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.833 -8.723 -7.989 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.114 -10.115 -9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.647 -9.660 -7.432 1.00 0.00 H new ATOM 120 N LYS A 11 -9.393 -9.149 -4.907 1.00 0.00 N ATOM 121 CA LYS A 11 -8.696 -8.198 -4.051 1.00 0.00 C ATOM 122 C LYS A 11 -7.349 -7.810 -4.653 1.00 0.00 C ATOM 123 O LYS A 11 -6.492 -8.664 -4.884 1.00 0.00 O ATOM 124 CB LYS A 11 -8.490 -8.790 -2.655 1.00 0.00 C ATOM 125 CG LYS A 11 -8.062 -7.768 -1.617 1.00 0.00 C ATOM 126 CD LYS A 11 -7.752 -8.425 -0.282 1.00 0.00 C ATOM 127 CE LYS A 11 -8.987 -8.501 0.602 1.00 0.00 C ATOM 128 NZ LYS A 11 -9.748 -9.762 0.384 1.00 0.00 N ATOM 0 H LYS A 11 -8.879 -10.012 -5.084 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.311 -7.302 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.418 -9.260 -2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.737 -9.576 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.182 -7.233 -1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.852 -7.029 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.362 -9.429 -0.451 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.971 -7.862 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.689 -8.433 1.648 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.633 -7.647 0.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.271 -10.006 1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.418 -9.632 -0.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.087 -10.530 0.151 1.00 0.00 H new ATOM 142 N CYS A 12 -7.168 -6.518 -4.903 1.00 0.00 N ATOM 143 CA CYS A 12 -5.924 -6.017 -5.477 1.00 0.00 C ATOM 144 C CYS A 12 -5.784 -4.516 -5.246 1.00 0.00 C ATOM 145 O CYS A 12 -6.697 -3.744 -5.541 1.00 0.00 O ATOM 146 CB CYS A 12 -5.871 -6.322 -6.975 1.00 0.00 C ATOM 147 SG CYS A 12 -7.229 -5.599 -7.925 1.00 0.00 S ATOM 0 H CYS A 12 -7.867 -5.798 -4.717 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.095 -6.521 -4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.926 -5.956 -7.376 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.879 -7.403 -7.115 1.00 0.00 H new ATOM 0 HG CYS A 12 -7.662 -4.533 -7.320 1.00 0.00 H new ATOM 153 N PHE A 13 -4.635 -4.109 -4.717 1.00 0.00 N ATOM 154 CA PHE A 13 -4.376 -2.700 -4.443 1.00 0.00 C ATOM 155 C PHE A 13 -3.058 -2.258 -5.071 1.00 0.00 C ATOM 156 O PHE A 13 -1.984 -2.711 -4.673 1.00 0.00 O ATOM 157 CB PHE A 13 -4.345 -2.449 -2.934 1.00 0.00 C ATOM 158 CG PHE A 13 -5.557 -2.968 -2.215 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.675 -2.168 -2.046 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.578 -4.258 -1.707 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.792 -2.643 -1.385 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.692 -4.738 -1.046 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.800 -3.929 -0.883 1.00 0.00 C ATOM 0 H PHE A 13 -3.868 -4.735 -4.469 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.183 -2.115 -4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.455 -2.918 -2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.256 -1.378 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.674 -1.161 -2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.714 -4.894 -1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.657 -2.009 -1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.697 -5.745 -0.657 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.671 -4.302 -0.364 1.00 0.00 H new ATOM 173 N LYS A 14 -3.147 -1.370 -6.056 1.00 0.00 N ATOM 174 CA LYS A 14 -1.963 -0.864 -6.740 1.00 0.00 C ATOM 175 C LYS A 14 -1.633 0.553 -6.282 1.00 0.00 C ATOM 176 O LYS A 14 -2.444 1.209 -5.627 1.00 0.00 O ATOM 177 CB LYS A 14 -2.176 -0.885 -8.255 1.00 0.00 C ATOM 178 CG LYS A 14 -0.885 -0.971 -9.050 1.00 0.00 C ATOM 179 CD LYS A 14 -1.137 -1.433 -10.476 1.00 0.00 C ATOM 180 CE LYS A 14 -1.669 -0.301 -11.342 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.156 -0.228 -11.308 1.00 0.00 N ATOM 0 H LYS A 14 -4.028 -0.986 -6.398 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.124 -1.513 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.809 -1.734 -8.513 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.715 0.015 -8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.399 0.005 -9.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.200 -1.662 -8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.211 -1.816 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.851 -2.256 -10.472 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.251 0.646 -10.999 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.336 -0.443 -12.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.535 -0.422 -12.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.523 -0.933 -10.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.450 0.723 -11.006 1.00 0.00 H new ATOM 195 N CYS A 15 -0.440 1.020 -6.631 1.00 0.00 N ATOM 196 CA CYS A 15 -0.003 2.360 -6.257 1.00 0.00 C ATOM 197 C CYS A 15 -0.183 3.335 -7.418 1.00 0.00 C ATOM 198 O CYS A 15 -0.600 2.947 -8.508 1.00 0.00 O ATOM 199 CB CYS A 15 1.463 2.338 -5.819 1.00 0.00 C ATOM 200 SG CYS A 15 1.904 3.648 -4.633 1.00 0.00 S ATOM 0 H CYS A 15 0.243 0.490 -7.173 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.620 2.696 -5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.683 1.369 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.096 2.433 -6.701 1.00 0.00 H new ATOM 205 N ASN A 16 0.134 4.602 -7.173 1.00 0.00 N ATOM 206 CA ASN A 16 0.007 5.633 -8.197 1.00 0.00 C ATOM 207 C ASN A 16 1.375 6.024 -8.747 1.00 0.00 C ATOM 208 O ASN A 16 1.650 5.858 -9.936 1.00 0.00 O ATOM 209 CB ASN A 16 -0.697 6.865 -7.626 1.00 0.00 C ATOM 210 CG ASN A 16 -0.397 8.122 -8.419 1.00 0.00 C ATOM 211 OD1 ASN A 16 0.466 8.916 -8.043 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.111 8.309 -9.523 1.00 0.00 N ATOM 0 H ASN A 16 0.480 4.940 -6.275 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.591 5.228 -9.013 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.773 6.693 -7.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.388 7.009 -6.591 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.954 9.137 -10.097 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.816 7.624 -9.796 1.00 0.00 H new ATOM 219 N LYS A 17 2.231 6.546 -7.875 1.00 0.00 N ATOM 220 CA LYS A 17 3.572 6.960 -8.270 1.00 0.00 C ATOM 221 C LYS A 17 4.323 5.810 -8.933 1.00 0.00 C ATOM 222 O LYS A 17 4.560 5.823 -10.141 1.00 0.00 O ATOM 223 CB LYS A 17 4.353 7.460 -7.054 1.00 0.00 C ATOM 224 CG LYS A 17 3.631 8.542 -6.269 1.00 0.00 C ATOM 225 CD LYS A 17 3.790 9.905 -6.922 1.00 0.00 C ATOM 226 CE LYS A 17 5.194 10.456 -6.726 1.00 0.00 C ATOM 227 NZ LYS A 17 5.228 11.941 -6.833 1.00 0.00 N ATOM 0 H LYS A 17 2.019 6.693 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 17 3.477 7.772 -8.991 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.557 6.618 -6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.317 7.846 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.572 8.294 -6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.022 8.577 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.574 9.827 -7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.063 10.599 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.569 10.154 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.861 10.023 -7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.202 12.277 -6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.894 12.229 -7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.611 12.356 -6.105 1.00 0.00 H new ATOM 241 N CYS A 18 4.694 4.814 -8.135 1.00 0.00 N ATOM 242 CA CYS A 18 5.418 3.655 -8.643 1.00 0.00 C ATOM 243 C CYS A 18 4.503 2.767 -9.481 1.00 0.00 C ATOM 244 O CYS A 18 4.924 2.203 -10.490 1.00 0.00 O ATOM 245 CB CYS A 18 6.009 2.848 -7.485 1.00 0.00 C ATOM 246 SG CYS A 18 4.762 2.141 -6.360 1.00 0.00 S ATOM 0 H CYS A 18 4.505 4.787 -7.133 1.00 0.00 H new ATOM 0 HA CYS A 18 6.228 4.014 -9.278 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.616 2.039 -7.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.677 3.491 -6.912 1.00 0.00 H new ATOM 251 N GLU A 19 3.249 2.650 -9.056 1.00 0.00 N ATOM 252 CA GLU A 19 2.275 1.830 -9.767 1.00 0.00 C ATOM 253 C GLU A 19 2.551 0.345 -9.550 1.00 0.00 C ATOM 254 O GLU A 19 2.534 -0.446 -10.494 1.00 0.00 O ATOM 255 CB GLU A 19 2.300 2.152 -11.263 1.00 0.00 C ATOM 256 CG GLU A 19 2.362 3.640 -11.564 1.00 0.00 C ATOM 257 CD GLU A 19 2.574 3.929 -13.038 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.106 3.127 -13.873 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.208 4.957 -13.355 1.00 0.00 O ATOM 0 H GLU A 19 2.884 3.112 -8.223 1.00 0.00 H new ATOM 0 HA GLU A 19 1.286 2.059 -9.370 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.161 1.662 -11.717 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.410 1.732 -11.732 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.437 4.112 -11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.172 4.090 -10.989 1.00 0.00 H new ATOM 266 N LYS A 20 2.808 -0.026 -8.301 1.00 0.00 N ATOM 267 CA LYS A 20 3.088 -1.416 -7.957 1.00 0.00 C ATOM 268 C LYS A 20 1.853 -2.090 -7.369 1.00 0.00 C ATOM 269 O LYS A 20 1.076 -1.465 -6.645 1.00 0.00 O ATOM 270 CB LYS A 20 4.247 -1.493 -6.962 1.00 0.00 C ATOM 271 CG LYS A 20 5.616 -1.501 -7.622 1.00 0.00 C ATOM 272 CD LYS A 20 6.695 -1.973 -6.661 1.00 0.00 C ATOM 273 CE LYS A 20 6.841 -3.486 -6.688 1.00 0.00 C ATOM 274 NZ LYS A 20 7.459 -4.006 -5.437 1.00 0.00 N ATOM 0 H LYS A 20 2.828 0.616 -7.509 1.00 0.00 H new ATOM 0 HA LYS A 20 3.367 -1.941 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.187 -0.645 -6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.138 -2.395 -6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.596 -2.152 -8.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.856 -0.499 -7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.646 -1.510 -6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.451 -1.648 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.861 -3.943 -6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.452 -3.777 -7.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.541 -5.041 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.405 -3.590 -5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.863 -3.751 -4.624 1.00 0.00 H new ATOM 288 N THR A 21 1.677 -3.370 -7.681 1.00 0.00 N ATOM 289 CA THR A 21 0.537 -4.129 -7.183 1.00 0.00 C ATOM 290 C THR A 21 0.845 -4.759 -5.830 1.00 0.00 C ATOM 291 O THR A 21 1.931 -5.299 -5.618 1.00 0.00 O ATOM 292 CB THR A 21 0.125 -5.237 -8.171 1.00 0.00 C ATOM 293 OG1 THR A 21 1.274 -5.999 -8.559 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.537 -4.644 -9.405 1.00 0.00 C ATOM 0 H THR A 21 2.310 -3.903 -8.277 1.00 0.00 H new ATOM 0 HA THR A 21 -0.288 -3.425 -7.073 1.00 0.00 H new ATOM 0 HB THR A 21 -0.592 -5.889 -7.672 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.004 -6.702 -9.186 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.819 -5.446 -10.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.428 -4.089 -9.109 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.160 -3.971 -9.904 1.00 0.00 H new ATOM 302 N PHE A 22 -0.117 -4.688 -4.916 1.00 0.00 N ATOM 303 CA PHE A 22 0.052 -5.251 -3.582 1.00 0.00 C ATOM 304 C PHE A 22 -1.084 -6.214 -3.250 1.00 0.00 C ATOM 305 O PHE A 22 -2.129 -6.206 -3.901 1.00 0.00 O ATOM 306 CB PHE A 22 0.111 -4.135 -2.537 1.00 0.00 C ATOM 307 CG PHE A 22 1.342 -3.281 -2.641 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.523 -3.668 -2.027 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.320 -2.092 -3.352 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.658 -2.885 -2.120 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.452 -1.306 -3.449 1.00 0.00 C ATOM 312 CZ PHE A 22 3.622 -1.702 -2.832 1.00 0.00 C ATOM 0 H PHE A 22 -1.022 -4.246 -5.075 1.00 0.00 H new ATOM 0 HA PHE A 22 0.991 -5.804 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.770 -3.502 -2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.068 -4.577 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.557 -4.592 -1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.408 -1.776 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.572 -3.198 -1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.422 -0.382 -4.007 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.507 -1.088 -2.906 1.00 0.00 H new ATOM 322 N SER A 23 -0.872 -7.043 -2.233 1.00 0.00 N ATOM 323 CA SER A 23 -1.876 -8.016 -1.817 1.00 0.00 C ATOM 324 C SER A 23 -3.000 -7.337 -1.040 1.00 0.00 C ATOM 325 O SER A 23 -4.179 -7.539 -1.331 1.00 0.00 O ATOM 326 CB SER A 23 -1.233 -9.107 -0.958 1.00 0.00 C ATOM 327 OG SER A 23 -0.103 -9.666 -1.605 1.00 0.00 O ATOM 0 H SER A 23 -0.014 -7.061 -1.682 1.00 0.00 H new ATOM 0 HA SER A 23 -2.300 -8.471 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.935 -8.689 0.004 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.963 -9.890 -0.753 1.00 0.00 H new ATOM 0 HG SER A 23 0.291 -10.359 -1.035 1.00 0.00 H new ATOM 333 N CYS A 24 -2.625 -6.533 -0.051 1.00 0.00 N ATOM 334 CA CYS A 24 -3.601 -5.825 0.770 1.00 0.00 C ATOM 335 C CYS A 24 -3.354 -4.320 0.731 1.00 0.00 C ATOM 336 O CYS A 24 -2.431 -3.850 0.067 1.00 0.00 O ATOM 337 CB CYS A 24 -3.544 -6.326 2.213 1.00 0.00 C ATOM 338 SG CYS A 24 -1.883 -6.328 2.929 1.00 0.00 S ATOM 0 H CYS A 24 -1.653 -6.355 0.202 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.593 -6.023 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.193 -5.703 2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.946 -7.339 2.251 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.901 -6.958 4.066 1.00 0.00 H new ATOM 344 N SER A 25 -4.188 -3.570 1.445 1.00 0.00 N ATOM 345 CA SER A 25 -4.064 -2.118 1.487 1.00 0.00 C ATOM 346 C SER A 25 -3.097 -1.688 2.586 1.00 0.00 C ATOM 347 O SER A 25 -2.264 -0.803 2.386 1.00 0.00 O ATOM 348 CB SER A 25 -5.433 -1.475 1.716 1.00 0.00 C ATOM 349 OG SER A 25 -5.455 -0.140 1.239 1.00 0.00 O ATOM 0 H SER A 25 -4.956 -3.944 2.002 1.00 0.00 H new ATOM 0 HA SER A 25 -3.669 -1.783 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.202 -2.058 1.209 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.672 -1.489 2.779 1.00 0.00 H new ATOM 0 HG SER A 25 -6.341 0.249 1.395 1.00 0.00 H new ATOM 355 N LYS A 26 -3.214 -2.320 3.749 1.00 0.00 N ATOM 356 CA LYS A 26 -2.351 -2.005 4.882 1.00 0.00 C ATOM 357 C LYS A 26 -0.902 -1.840 4.433 1.00 0.00 C ATOM 358 O LYS A 26 -0.116 -1.151 5.083 1.00 0.00 O ATOM 359 CB LYS A 26 -2.445 -3.105 5.942 1.00 0.00 C ATOM 360 CG LYS A 26 -1.989 -4.467 5.447 1.00 0.00 C ATOM 361 CD LYS A 26 -1.552 -5.360 6.597 1.00 0.00 C ATOM 362 CE LYS A 26 -0.240 -4.886 7.203 1.00 0.00 C ATOM 363 NZ LYS A 26 0.267 -5.832 8.235 1.00 0.00 N ATOM 0 H LYS A 26 -3.898 -3.054 3.932 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.689 -1.063 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.841 -2.820 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.477 -3.179 6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.801 -4.947 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.163 -4.343 4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.326 -5.371 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.441 -6.384 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.505 -4.775 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.381 -3.902 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.162 -5.474 8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.433 -5.919 9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.426 -6.765 7.803 1.00 0.00 H new ATOM 377 N TYR A 27 -0.558 -2.473 3.317 1.00 0.00 N ATOM 378 CA TYR A 27 0.797 -2.396 2.782 1.00 0.00 C ATOM 379 C TYR A 27 0.919 -1.260 1.772 1.00 0.00 C ATOM 380 O TYR A 27 1.984 -0.658 1.623 1.00 0.00 O ATOM 381 CB TYR A 27 1.183 -3.722 2.125 1.00 0.00 C ATOM 382 CG TYR A 27 1.829 -4.704 3.076 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.828 -4.297 3.953 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.442 -6.038 3.098 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.422 -5.191 4.823 1.00 0.00 C ATOM 386 CE2 TYR A 27 2.029 -6.938 3.967 1.00 0.00 C ATOM 387 CZ TYR A 27 3.018 -6.510 4.827 1.00 0.00 C ATOM 388 OH TYR A 27 3.606 -7.404 5.692 1.00 0.00 O ATOM 0 H TYR A 27 -1.198 -3.045 2.765 1.00 0.00 H new ATOM 0 HA TYR A 27 1.478 -2.196 3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.291 -4.178 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.868 -3.523 1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.145 -3.265 3.954 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.669 -6.378 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.198 -4.859 5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.715 -7.971 3.972 1.00 0.00 H new ATOM 0 HH TYR A 27 3.206 -8.290 5.568 1.00 0.00 H new ATOM 398 N LEU A 28 -0.177 -0.971 1.080 1.00 0.00 N ATOM 399 CA LEU A 28 -0.195 0.094 0.084 1.00 0.00 C ATOM 400 C LEU A 28 -0.244 1.464 0.752 1.00 0.00 C ATOM 401 O LEU A 28 0.517 2.367 0.401 1.00 0.00 O ATOM 402 CB LEU A 28 -1.394 -0.074 -0.850 1.00 0.00 C ATOM 403 CG LEU A 28 -1.629 1.056 -1.853 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.444 1.185 -2.798 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.913 0.819 -2.634 1.00 0.00 C ATOM 0 H LEU A 28 -1.065 -1.460 1.190 1.00 0.00 H new ATOM 0 HA LEU A 28 0.724 0.028 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.269 -1.004 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.291 -0.184 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.731 1.990 -1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.629 1.994 -3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.457 1.403 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.310 0.251 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.063 1.633 -3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.841 -0.124 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.756 0.778 -1.944 1.00 0.00 H new ATOM 417 N THR A 29 -1.145 1.614 1.718 1.00 0.00 N ATOM 418 CA THR A 29 -1.294 2.873 2.436 1.00 0.00 C ATOM 419 C THR A 29 0.048 3.367 2.964 1.00 0.00 C ATOM 420 O THR A 29 0.557 4.398 2.524 1.00 0.00 O ATOM 421 CB THR A 29 -2.277 2.736 3.614 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.548 2.278 3.140 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.447 4.065 4.335 1.00 0.00 C ATOM 0 H THR A 29 -1.783 0.878 2.021 1.00 0.00 H new ATOM 0 HA THR A 29 -1.691 3.597 1.724 1.00 0.00 H new ATOM 0 HB THR A 29 -1.869 2.010 4.317 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.167 2.192 3.895 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.146 3.943 5.163 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.482 4.396 4.720 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.835 4.809 3.639 1.00 0.00 H new ATOM 431 N GLN A 30 0.617 2.624 3.909 1.00 0.00 N ATOM 432 CA GLN A 30 1.901 2.987 4.496 1.00 0.00 C ATOM 433 C GLN A 30 2.975 3.114 3.421 1.00 0.00 C ATOM 434 O GLN A 30 3.811 4.016 3.467 1.00 0.00 O ATOM 435 CB GLN A 30 2.322 1.948 5.535 1.00 0.00 C ATOM 436 CG GLN A 30 1.829 2.256 6.940 1.00 0.00 C ATOM 437 CD GLN A 30 2.244 1.204 7.949 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.206 1.388 8.696 1.00 0.00 O ATOM 439 NE2 GLN A 30 1.520 0.091 7.976 1.00 0.00 N ATOM 0 H GLN A 30 0.209 1.768 4.284 1.00 0.00 H new ATOM 0 HA GLN A 30 1.788 3.954 4.986 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.945 0.971 5.233 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.410 1.880 5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.216 3.226 7.252 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.742 2.335 6.930 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.731 -0.020 7.339 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.753 -0.653 8.634 1.00 0.00 H new ATOM 448 N HIS A 31 2.946 2.203 2.453 1.00 0.00 N ATOM 449 CA HIS A 31 3.918 2.213 1.365 1.00 0.00 C ATOM 450 C HIS A 31 3.938 3.570 0.667 1.00 0.00 C ATOM 451 O HIS A 31 4.977 4.226 0.595 1.00 0.00 O ATOM 452 CB HIS A 31 3.596 1.112 0.355 1.00 0.00 C ATOM 453 CG HIS A 31 4.137 1.379 -1.016 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.217 0.703 -1.544 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.739 2.253 -1.969 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.461 1.152 -2.762 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.579 2.093 -3.045 1.00 0.00 N ATOM 0 H HIS A 31 2.261 1.449 2.400 1.00 0.00 H new ATOM 0 HA HIS A 31 4.904 2.028 1.790 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.001 0.167 0.719 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.514 0.993 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.745 -0.029 -1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.915 2.947 -1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.249 0.808 -3.416 1.00 0.00 H new ATOM 465 N GLU A 32 2.784 3.983 0.153 1.00 0.00 N ATOM 466 CA GLU A 32 2.671 5.261 -0.541 1.00 0.00 C ATOM 467 C GLU A 32 3.529 6.325 0.137 1.00 0.00 C ATOM 468 O GLU A 32 4.020 7.248 -0.513 1.00 0.00 O ATOM 469 CB GLU A 32 1.211 5.716 -0.582 1.00 0.00 C ATOM 470 CG GLU A 32 0.451 5.216 -1.799 1.00 0.00 C ATOM 471 CD GLU A 32 0.549 6.163 -2.978 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.560 6.891 -3.073 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.385 6.177 -3.807 1.00 0.00 O ATOM 0 H GLU A 32 1.915 3.452 0.204 1.00 0.00 H new ATOM 0 HA GLU A 32 3.030 5.126 -1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.706 5.369 0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.178 6.805 -0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.839 4.240 -2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.598 5.077 -1.536 1.00 0.00 H new ATOM 480 N ARG A 33 3.704 6.190 1.448 1.00 0.00 N ATOM 481 CA ARG A 33 4.500 7.140 2.214 1.00 0.00 C ATOM 482 C ARG A 33 5.896 7.287 1.616 1.00 0.00 C ATOM 483 O ARG A 33 6.382 8.401 1.416 1.00 0.00 O ATOM 484 CB ARG A 33 4.604 6.692 3.673 1.00 0.00 C ATOM 485 CG ARG A 33 3.257 6.426 4.326 1.00 0.00 C ATOM 486 CD ARG A 33 2.627 7.708 4.847 1.00 0.00 C ATOM 487 NE ARG A 33 1.169 7.632 4.870 1.00 0.00 N ATOM 488 CZ ARG A 33 0.378 8.699 4.906 1.00 0.00 C ATOM 489 NH1 ARG A 33 0.903 9.917 4.924 1.00 0.00 N ATOM 490 NH2 ARG A 33 -0.940 8.549 4.925 1.00 0.00 N ATOM 0 H ARG A 33 3.305 5.432 2.001 1.00 0.00 H new ATOM 0 HA ARG A 33 4.002 8.109 2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.208 5.786 3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.130 7.458 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.588 5.958 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.383 5.721 5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.995 7.910 5.853 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.936 8.544 4.220 1.00 0.00 H new ATOM 0 HE ARG A 33 0.734 6.709 4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.916 10.036 4.910 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.294 10.735 4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.347 7.614 4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.546 9.369 4.953 1.00 0.00 H new ATOM 504 N ILE A 34 6.535 6.157 1.333 1.00 0.00 N ATOM 505 CA ILE A 34 7.874 6.161 0.758 1.00 0.00 C ATOM 506 C ILE A 34 8.026 7.273 -0.275 1.00 0.00 C ATOM 507 O ILE A 34 9.126 7.774 -0.507 1.00 0.00 O ATOM 508 CB ILE A 34 8.205 4.811 0.094 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.460 4.675 -1.235 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.851 3.662 1.026 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.870 3.459 -2.036 1.00 0.00 C ATOM 0 H ILE A 34 6.147 5.227 1.493 1.00 0.00 H new ATOM 0 HA ILE A 34 8.569 6.334 1.579 1.00 0.00 H new ATOM 0 HB ILE A 34 9.276 4.774 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.389 4.626 -1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.634 5.570 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.091 2.715 0.543 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.423 3.753 1.949 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.786 3.694 1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.301 3.427 -2.965 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.934 3.515 -2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.670 2.557 -1.457 1.00 0.00 H new ATOM 523 N HIS A 35 6.912 7.656 -0.892 1.00 0.00 N ATOM 524 CA HIS A 35 6.921 8.711 -1.899 1.00 0.00 C ATOM 525 C HIS A 35 6.730 10.080 -1.253 1.00 0.00 C ATOM 526 O HIS A 35 5.629 10.631 -1.253 1.00 0.00 O ATOM 527 CB HIS A 35 5.823 8.466 -2.934 1.00 0.00 C ATOM 528 CG HIS A 35 5.792 7.061 -3.454 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.882 6.453 -4.041 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.797 6.145 -3.471 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.557 5.223 -4.398 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.297 5.011 -4.063 1.00 0.00 N ATOM 0 H HIS A 35 5.993 7.252 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 35 7.890 8.695 -2.397 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.856 8.701 -2.489 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.964 9.151 -3.770 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.796 6.885 -4.178 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.796 6.280 -3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.210 4.512 -4.881 1.00 0.00 H new ATOM 540 N THR A 36 7.810 10.624 -0.701 1.00 0.00 N ATOM 541 CA THR A 36 7.762 11.927 -0.050 1.00 0.00 C ATOM 542 C THR A 36 9.130 12.600 -0.064 1.00 0.00 C ATOM 543 O THR A 36 10.144 11.972 0.237 1.00 0.00 O ATOM 544 CB THR A 36 7.276 11.809 1.407 1.00 0.00 C ATOM 545 OG1 THR A 36 7.884 10.675 2.036 1.00 0.00 O ATOM 546 CG2 THR A 36 5.762 11.675 1.464 1.00 0.00 C ATOM 0 H THR A 36 8.729 10.182 -0.692 1.00 0.00 H new ATOM 0 HA THR A 36 7.055 12.536 -0.614 1.00 0.00 H new ATOM 0 HB THR A 36 7.565 12.717 1.937 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.366 9.869 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.443 11.593 2.503 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.302 12.553 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.455 10.782 0.919 1.00 0.00 H new ATOM 554 N ARG A 37 9.149 13.882 -0.415 1.00 0.00 N ATOM 555 CA ARG A 37 10.393 14.640 -0.469 1.00 0.00 C ATOM 556 C ARG A 37 10.346 15.830 0.484 1.00 0.00 C ATOM 557 O ARG A 37 9.865 16.905 0.129 1.00 0.00 O ATOM 558 CB ARG A 37 10.658 15.126 -1.896 1.00 0.00 C ATOM 559 CG ARG A 37 12.107 15.509 -2.150 1.00 0.00 C ATOM 560 CD ARG A 37 12.402 15.614 -3.638 1.00 0.00 C ATOM 561 NE ARG A 37 13.546 16.481 -3.908 1.00 0.00 N ATOM 562 CZ ARG A 37 13.770 17.056 -5.084 1.00 0.00 C ATOM 563 NH1 ARG A 37 12.933 16.858 -6.093 1.00 0.00 N ATOM 564 NH2 ARG A 37 14.833 17.832 -5.253 1.00 0.00 N ATOM 0 H ARG A 37 8.318 14.417 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 37 11.204 13.981 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.370 14.343 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.022 15.987 -2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 37 12.323 16.462 -1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 37 12.765 14.767 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.597 14.620 -4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.524 16.000 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 37 14.209 16.654 -3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.114 16.263 -5.967 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.108 17.301 -6.995 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.479 17.987 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.004 18.273 -6.157 1.00 0.00 H new ATOM 578 N GLY A 38 10.850 15.630 1.698 1.00 0.00 N ATOM 579 CA GLY A 38 10.856 16.695 2.684 1.00 0.00 C ATOM 580 C GLY A 38 9.464 17.220 2.978 1.00 0.00 C ATOM 581 O GLY A 38 9.067 18.267 2.466 1.00 0.00 O ATOM 0 H GLY A 38 11.254 14.749 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 38 11.306 16.329 3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.482 17.513 2.327 1.00 0.00 H new ATOM 585 N VAL A 39 8.720 16.491 3.804 1.00 0.00 N ATOM 586 CA VAL A 39 7.365 16.889 4.164 1.00 0.00 C ATOM 587 C VAL A 39 6.899 16.172 5.427 1.00 0.00 C ATOM 588 O VAL A 39 7.284 15.032 5.684 1.00 0.00 O ATOM 589 CB VAL A 39 6.372 16.596 3.024 1.00 0.00 C ATOM 590 CG1 VAL A 39 6.278 15.099 2.769 1.00 0.00 C ATOM 591 CG2 VAL A 39 5.003 17.176 3.348 1.00 0.00 C ATOM 0 H VAL A 39 9.033 15.622 4.236 1.00 0.00 H new ATOM 0 HA VAL A 39 7.389 17.963 4.347 1.00 0.00 H new ATOM 0 HB VAL A 39 6.738 17.073 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 39 5.572 14.911 1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 39 7.259 14.715 2.490 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.936 14.597 3.674 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.314 16.960 2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.627 16.729 4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 39 5.086 18.255 3.476 1.00 0.00 H new ATOM 601 N LYS A 40 6.066 16.848 6.211 1.00 0.00 N ATOM 602 CA LYS A 40 5.545 16.276 7.447 1.00 0.00 C ATOM 603 C LYS A 40 6.645 15.556 8.220 1.00 0.00 C ATOM 604 O LYS A 40 6.431 14.469 8.755 1.00 0.00 O ATOM 605 CB LYS A 40 4.402 15.305 7.141 1.00 0.00 C ATOM 606 CG LYS A 40 3.039 15.970 7.076 1.00 0.00 C ATOM 607 CD LYS A 40 2.600 16.477 8.440 1.00 0.00 C ATOM 608 CE LYS A 40 1.084 16.533 8.552 1.00 0.00 C ATOM 609 NZ LYS A 40 0.630 16.476 9.969 1.00 0.00 N ATOM 0 H LYS A 40 5.737 17.793 6.012 1.00 0.00 H new ATOM 0 HA LYS A 40 5.166 17.091 8.064 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.601 14.811 6.190 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.382 14.529 7.906 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.072 16.801 6.371 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.304 15.260 6.697 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.000 15.826 9.217 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.016 17.470 8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.719 17.451 8.091 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.648 15.702 7.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.409 16.517 10.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.956 15.589 10.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.025 17.283 10.493 1.00 0.00 H new ATOM 623 N SER A 41 7.822 16.171 8.276 1.00 0.00 N ATOM 624 CA SER A 41 8.956 15.588 8.983 1.00 0.00 C ATOM 625 C SER A 41 8.608 15.322 10.444 1.00 0.00 C ATOM 626 O SER A 41 7.581 15.781 10.943 1.00 0.00 O ATOM 627 CB SER A 41 10.170 16.515 8.896 1.00 0.00 C ATOM 628 OG SER A 41 9.993 17.663 9.709 1.00 0.00 O ATOM 0 H SER A 41 8.015 17.073 7.840 1.00 0.00 H new ATOM 0 HA SER A 41 9.199 14.638 8.507 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.065 15.978 9.209 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.326 16.819 7.861 1.00 0.00 H new ATOM 0 HG SER A 41 10.783 18.239 9.638 1.00 0.00 H new ATOM 634 N GLY A 42 9.472 14.575 11.126 1.00 0.00 N ATOM 635 CA GLY A 42 9.239 14.260 12.523 1.00 0.00 C ATOM 636 C GLY A 42 9.126 15.501 13.386 1.00 0.00 C ATOM 637 O GLY A 42 9.777 16.516 13.139 1.00 0.00 O ATOM 0 H GLY A 42 10.329 14.183 10.735 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.324 13.674 12.613 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.054 13.637 12.893 1.00 0.00 H new ATOM 641 N PRO A 43 8.282 15.429 14.426 1.00 0.00 N ATOM 642 CA PRO A 43 8.066 16.547 15.349 1.00 0.00 C ATOM 643 C PRO A 43 9.282 16.815 16.229 1.00 0.00 C ATOM 644 O PRO A 43 10.039 15.901 16.553 1.00 0.00 O ATOM 645 CB PRO A 43 6.882 16.080 16.200 1.00 0.00 C ATOM 646 CG PRO A 43 6.938 14.592 16.143 1.00 0.00 C ATOM 647 CD PRO A 43 7.474 14.250 14.781 1.00 0.00 C ATOM 0 HA PRO A 43 7.886 17.483 14.821 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.965 16.440 17.225 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.938 16.456 15.805 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.583 14.195 16.927 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.949 14.158 16.294 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.076 13.342 14.803 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.671 14.083 14.064 1.00 0.00 H new ATOM 655 N SER A 44 9.462 18.075 16.614 1.00 0.00 N ATOM 656 CA SER A 44 10.588 18.464 17.454 1.00 0.00 C ATOM 657 C SER A 44 10.110 19.238 18.678 1.00 0.00 C ATOM 658 O SER A 44 9.445 20.267 18.555 1.00 0.00 O ATOM 659 CB SER A 44 11.579 19.312 16.655 1.00 0.00 C ATOM 660 OG SER A 44 10.993 20.538 16.253 1.00 0.00 O ATOM 0 H SER A 44 8.842 18.843 16.357 1.00 0.00 H new ATOM 0 HA SER A 44 11.088 17.556 17.792 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.464 19.509 17.260 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.910 18.758 15.776 1.00 0.00 H new ATOM 0 HG SER A 44 10.215 20.729 16.817 1.00 0.00 H new ATOM 666 N SER A 45 10.455 18.736 19.860 1.00 0.00 N ATOM 667 CA SER A 45 10.058 19.378 21.108 1.00 0.00 C ATOM 668 C SER A 45 11.108 20.390 21.556 1.00 0.00 C ATOM 669 O SER A 45 12.309 20.148 21.440 1.00 0.00 O ATOM 670 CB SER A 45 9.847 18.328 22.201 1.00 0.00 C ATOM 671 OG SER A 45 8.890 18.766 23.150 1.00 0.00 O ATOM 0 H SER A 45 11.008 17.887 19.979 1.00 0.00 H new ATOM 0 HA SER A 45 9.120 19.906 20.934 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.516 17.392 21.751 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.794 18.124 22.702 1.00 0.00 H new ATOM 0 HG SER A 45 8.772 18.077 23.837 1.00 0.00 H new ATOM 677 N GLY A 46 10.645 21.527 22.068 1.00 0.00 N ATOM 678 CA GLY A 46 11.556 22.559 22.526 1.00 0.00 C ATOM 679 C GLY A 46 11.174 23.108 23.886 1.00 0.00 C ATOM 680 O GLY A 46 10.452 24.101 23.950 1.00 0.00 O ATOM 0 H GLY A 46 9.656 21.751 22.173 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.566 22.153 22.572 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.573 23.373 21.801 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.247 3.427 -4.516 1.00 0.00 ZN