USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 289 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 28 CYS SG : rot 180:sc= -1.58 USER MOD Set 1.2: A 32 GLN : amide:sc= -1.97 K(o=-3.6,f=-6.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 171:sc= 0.266 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.777 K(o=-0.51,f=-1.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.022 (180deg=-0.022) USER MOD Single : A 14 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.371 X(o=-0.37,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -111:sc= 0.925 (180deg=-0.111) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 44:sc= 0.743 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.197 -6.320 18.436 1.00 0.00 N ATOM 2 CA GLY A 1 14.324 -7.153 17.254 1.00 0.00 C ATOM 3 C GLY A 1 13.326 -6.784 16.175 1.00 0.00 C ATOM 4 O GLY A 1 12.159 -6.518 16.463 1.00 0.00 O ATOM 0 H1 GLY A 1 14.901 -6.612 19.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.357 -5.325 18.178 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.242 -6.425 18.834 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.335 -7.062 16.856 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.184 -8.197 17.533 1.00 0.00 H new ATOM 8 N SER A 2 13.786 -6.766 14.928 1.00 0.00 N ATOM 9 CA SER A 2 12.926 -6.422 13.801 1.00 0.00 C ATOM 10 C SER A 2 11.712 -7.344 13.742 1.00 0.00 C ATOM 11 O SER A 2 11.635 -8.334 14.470 1.00 0.00 O ATOM 12 CB SER A 2 13.710 -6.506 12.490 1.00 0.00 C ATOM 13 OG SER A 2 14.535 -5.368 12.315 1.00 0.00 O ATOM 0 H SER A 2 14.749 -6.985 14.672 1.00 0.00 H new ATOM 0 HA SER A 2 12.576 -5.399 13.942 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.323 -7.407 12.486 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.017 -6.589 11.653 1.00 0.00 H new ATOM 0 HG SER A 2 15.027 -5.447 11.471 1.00 0.00 H new ATOM 19 N SER A 3 10.767 -7.013 12.868 1.00 0.00 N ATOM 20 CA SER A 3 9.555 -7.809 12.715 1.00 0.00 C ATOM 21 C SER A 3 9.436 -8.350 11.294 1.00 0.00 C ATOM 22 O SER A 3 9.667 -7.632 10.322 1.00 0.00 O ATOM 23 CB SER A 3 8.322 -6.970 13.058 1.00 0.00 C ATOM 24 OG SER A 3 7.220 -7.795 13.393 1.00 0.00 O ATOM 0 H SER A 3 10.817 -6.199 12.255 1.00 0.00 H new ATOM 0 HA SER A 3 9.615 -8.653 13.403 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.550 -6.307 13.892 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.062 -6.337 12.210 1.00 0.00 H new ATOM 0 HG SER A 3 6.446 -7.235 13.610 1.00 0.00 H new ATOM 30 N GLY A 4 9.075 -9.625 11.181 1.00 0.00 N ATOM 31 CA GLY A 4 8.932 -10.243 9.876 1.00 0.00 C ATOM 32 C GLY A 4 7.644 -11.032 9.746 1.00 0.00 C ATOM 33 O GLY A 4 7.454 -12.039 10.428 1.00 0.00 O ATOM 0 H GLY A 4 8.879 -10.241 11.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.961 -9.471 9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.779 -10.904 9.696 1.00 0.00 H new ATOM 37 N SER A 5 6.757 -10.574 8.869 1.00 0.00 N ATOM 38 CA SER A 5 5.478 -11.242 8.656 1.00 0.00 C ATOM 39 C SER A 5 5.573 -12.244 7.509 1.00 0.00 C ATOM 40 O SER A 5 5.796 -11.868 6.359 1.00 0.00 O ATOM 41 CB SER A 5 4.385 -10.213 8.360 1.00 0.00 C ATOM 42 OG SER A 5 3.887 -9.639 9.556 1.00 0.00 O ATOM 0 H SER A 5 6.900 -9.743 8.294 1.00 0.00 H new ATOM 0 HA SER A 5 5.222 -11.782 9.567 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.784 -9.430 7.716 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.570 -10.690 7.815 1.00 0.00 H new ATOM 0 HG SER A 5 3.191 -8.984 9.339 1.00 0.00 H new ATOM 48 N SER A 6 5.401 -13.522 7.833 1.00 0.00 N ATOM 49 CA SER A 6 5.471 -14.580 6.832 1.00 0.00 C ATOM 50 C SER A 6 4.847 -14.125 5.516 1.00 0.00 C ATOM 51 O SER A 6 5.470 -14.211 4.459 1.00 0.00 O ATOM 52 CB SER A 6 4.761 -15.837 7.338 1.00 0.00 C ATOM 53 OG SER A 6 4.864 -16.894 6.400 1.00 0.00 O ATOM 0 H SER A 6 5.212 -13.849 8.780 1.00 0.00 H new ATOM 0 HA SER A 6 6.522 -14.810 6.655 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.196 -16.146 8.288 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.711 -15.614 7.526 1.00 0.00 H new ATOM 0 HG SER A 6 4.404 -17.686 6.748 1.00 0.00 H new ATOM 59 N GLY A 7 3.611 -13.640 5.591 1.00 0.00 N ATOM 60 CA GLY A 7 2.923 -13.178 4.400 1.00 0.00 C ATOM 61 C GLY A 7 1.534 -13.771 4.266 1.00 0.00 C ATOM 62 O GLY A 7 1.362 -14.988 4.338 1.00 0.00 O ATOM 0 H GLY A 7 3.075 -13.559 6.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.850 -12.091 4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.512 -13.437 3.520 1.00 0.00 H new ATOM 66 N SER A 8 0.541 -12.910 4.073 1.00 0.00 N ATOM 67 CA SER A 8 -0.841 -13.355 3.934 1.00 0.00 C ATOM 68 C SER A 8 -0.969 -14.390 2.821 1.00 0.00 C ATOM 69 O SER A 8 -1.521 -15.471 3.024 1.00 0.00 O ATOM 70 CB SER A 8 -1.756 -12.164 3.646 1.00 0.00 C ATOM 71 OG SER A 8 -2.104 -11.486 4.841 1.00 0.00 O ATOM 0 H SER A 8 0.667 -11.900 4.009 1.00 0.00 H new ATOM 0 HA SER A 8 -1.144 -13.818 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.257 -11.474 2.965 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.660 -12.509 3.144 1.00 0.00 H new ATOM 0 HG SER A 8 -2.688 -10.728 4.629 1.00 0.00 H new ATOM 77 N GLY A 9 -0.454 -14.051 1.644 1.00 0.00 N ATOM 78 CA GLY A 9 -0.521 -14.961 0.515 1.00 0.00 C ATOM 79 C GLY A 9 -0.586 -14.233 -0.813 1.00 0.00 C ATOM 80 O GLY A 9 0.196 -14.515 -1.721 1.00 0.00 O ATOM 0 H GLY A 9 0.009 -13.163 1.451 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.352 -15.613 0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.398 -15.600 0.619 1.00 0.00 H new ATOM 84 N GLU A 10 -1.521 -13.296 -0.928 1.00 0.00 N ATOM 85 CA GLU A 10 -1.686 -12.528 -2.156 1.00 0.00 C ATOM 86 C GLU A 10 -2.742 -11.441 -1.981 1.00 0.00 C ATOM 87 O GLU A 10 -3.728 -11.626 -1.268 1.00 0.00 O ATOM 88 CB GLU A 10 -2.076 -13.451 -3.313 1.00 0.00 C ATOM 89 CG GLU A 10 -2.209 -12.735 -4.646 1.00 0.00 C ATOM 90 CD GLU A 10 -3.228 -13.387 -5.560 1.00 0.00 C ATOM 91 OE1 GLU A 10 -3.407 -14.619 -5.464 1.00 0.00 O ATOM 92 OE2 GLU A 10 -3.846 -12.665 -6.370 1.00 0.00 O ATOM 0 H GLU A 10 -2.176 -13.050 -0.186 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.733 -12.051 -2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.328 -14.238 -3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.022 -13.937 -3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.495 -11.698 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.239 -12.718 -5.143 1.00 0.00 H new ATOM 99 N LYS A 11 -2.527 -10.305 -2.636 1.00 0.00 N ATOM 100 CA LYS A 11 -3.459 -9.186 -2.555 1.00 0.00 C ATOM 101 C LYS A 11 -3.779 -8.643 -3.944 1.00 0.00 C ATOM 102 O LYS A 11 -3.058 -8.883 -4.912 1.00 0.00 O ATOM 103 CB LYS A 11 -2.876 -8.072 -1.682 1.00 0.00 C ATOM 104 CG LYS A 11 -3.244 -8.195 -0.214 1.00 0.00 C ATOM 105 CD LYS A 11 -2.424 -7.248 0.647 1.00 0.00 C ATOM 106 CE LYS A 11 -2.793 -7.371 2.118 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.664 -6.984 3.007 1.00 0.00 N ATOM 0 H LYS A 11 -1.715 -10.135 -3.229 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.383 -9.547 -2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.790 -8.078 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.224 -7.109 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.305 -7.980 -0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.084 -9.221 0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.363 -7.463 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.584 -6.222 0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.655 -6.739 2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.089 -8.398 2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.955 -7.081 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.849 -7.603 2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.397 -5.996 2.820 1.00 0.00 H new ATOM 121 N PRO A 12 -4.886 -7.892 -4.045 1.00 0.00 N ATOM 122 CA PRO A 12 -5.326 -7.297 -5.311 1.00 0.00 C ATOM 123 C PRO A 12 -4.404 -6.176 -5.776 1.00 0.00 C ATOM 124 O PRO A 12 -4.379 -5.828 -6.957 1.00 0.00 O ATOM 125 CB PRO A 12 -6.715 -6.745 -4.980 1.00 0.00 C ATOM 126 CG PRO A 12 -6.685 -6.501 -3.511 1.00 0.00 C ATOM 127 CD PRO A 12 -5.793 -7.565 -2.932 1.00 0.00 C ATOM 0 HA PRO A 12 -5.324 -8.022 -6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.917 -5.826 -5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.497 -7.455 -5.248 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.300 -5.506 -3.289 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.687 -6.558 -3.086 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.247 -7.202 -2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.363 -8.436 -2.609 1.00 0.00 H new ATOM 135 N PHE A 13 -3.646 -5.613 -4.840 1.00 0.00 N ATOM 136 CA PHE A 13 -2.722 -4.530 -5.155 1.00 0.00 C ATOM 137 C PHE A 13 -1.534 -4.533 -4.197 1.00 0.00 C ATOM 138 O PHE A 13 -1.688 -4.299 -2.998 1.00 0.00 O ATOM 139 CB PHE A 13 -3.442 -3.181 -5.088 1.00 0.00 C ATOM 140 CG PHE A 13 -4.607 -3.077 -6.030 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.844 -3.596 -5.682 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.466 -2.460 -7.262 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.918 -3.501 -6.547 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.536 -2.362 -8.131 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.764 -2.883 -7.773 1.00 0.00 C ATOM 0 H PHE A 13 -3.654 -5.889 -3.858 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.350 -4.686 -6.168 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.793 -3.015 -4.069 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.730 -2.387 -5.313 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.970 -4.080 -4.725 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.508 -2.050 -7.547 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.877 -3.910 -6.265 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.412 -1.879 -9.089 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.602 -2.807 -8.450 1.00 0.00 H new ATOM 155 N LYS A 14 -0.349 -4.799 -4.734 1.00 0.00 N ATOM 156 CA LYS A 14 0.867 -4.833 -3.929 1.00 0.00 C ATOM 157 C LYS A 14 1.995 -4.069 -4.616 1.00 0.00 C ATOM 158 O LYS A 14 1.970 -3.863 -5.830 1.00 0.00 O ATOM 159 CB LYS A 14 1.296 -6.280 -3.676 1.00 0.00 C ATOM 160 CG LYS A 14 1.368 -7.122 -4.938 1.00 0.00 C ATOM 161 CD LYS A 14 2.753 -7.072 -5.563 1.00 0.00 C ATOM 162 CE LYS A 14 2.973 -8.231 -6.523 1.00 0.00 C ATOM 163 NZ LYS A 14 2.310 -7.998 -7.836 1.00 0.00 N ATOM 0 H LYS A 14 -0.204 -4.995 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 14 0.655 -4.352 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.273 -6.281 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.595 -6.742 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.111 -8.155 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.630 -6.766 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.880 -6.129 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.509 -7.100 -4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.042 -8.377 -6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.587 -9.149 -6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.484 -8.810 -8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.286 -7.884 -7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.696 -7.137 -8.272 1.00 0.00 H new ATOM 177 N CYS A 15 2.984 -3.654 -3.833 1.00 0.00 N ATOM 178 CA CYS A 15 4.123 -2.914 -4.364 1.00 0.00 C ATOM 179 C CYS A 15 4.876 -3.746 -5.399 1.00 0.00 C ATOM 180 O CYS A 15 4.920 -4.972 -5.310 1.00 0.00 O ATOM 181 CB CYS A 15 5.069 -2.509 -3.232 1.00 0.00 C ATOM 182 SG CYS A 15 6.438 -1.429 -3.758 1.00 0.00 S ATOM 0 H CYS A 15 3.020 -3.818 -2.827 1.00 0.00 H new ATOM 0 HA CYS A 15 3.745 -2.015 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.495 -1.999 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.484 -3.410 -2.780 1.00 0.00 H new ATOM 187 N GLU A 16 5.468 -3.069 -6.378 1.00 0.00 N ATOM 188 CA GLU A 16 6.219 -3.745 -7.428 1.00 0.00 C ATOM 189 C GLU A 16 7.699 -3.837 -7.066 1.00 0.00 C ATOM 190 O GLU A 16 8.417 -4.702 -7.566 1.00 0.00 O ATOM 191 CB GLU A 16 6.053 -3.009 -8.760 1.00 0.00 C ATOM 192 CG GLU A 16 7.058 -1.888 -8.965 1.00 0.00 C ATOM 193 CD GLU A 16 7.030 -1.330 -10.374 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.994 -2.133 -11.330 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.044 -0.090 -10.521 1.00 0.00 O ATOM 0 H GLU A 16 5.442 -2.053 -6.465 1.00 0.00 H new ATOM 0 HA GLU A 16 5.824 -4.756 -7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.149 -3.725 -9.576 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.045 -2.597 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.851 -1.086 -8.256 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.059 -2.258 -8.745 1.00 0.00 H new ATOM 202 N GLU A 17 8.145 -2.939 -6.195 1.00 0.00 N ATOM 203 CA GLU A 17 9.539 -2.918 -5.767 1.00 0.00 C ATOM 204 C GLU A 17 9.845 -4.099 -4.850 1.00 0.00 C ATOM 205 O GLU A 17 10.730 -4.906 -5.133 1.00 0.00 O ATOM 206 CB GLU A 17 9.856 -1.605 -5.048 1.00 0.00 C ATOM 207 CG GLU A 17 10.007 -0.418 -5.986 1.00 0.00 C ATOM 208 CD GLU A 17 11.336 -0.417 -6.716 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.971 -1.489 -6.795 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.741 0.657 -7.208 1.00 0.00 O ATOM 0 H GLU A 17 7.562 -2.217 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 17 10.166 -2.998 -6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.063 -1.392 -4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.777 -1.726 -4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.196 -0.430 -6.715 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.909 0.506 -5.416 1.00 0.00 H new ATOM 217 N CYS A 18 9.106 -4.192 -3.750 1.00 0.00 N ATOM 218 CA CYS A 18 9.297 -5.272 -2.789 1.00 0.00 C ATOM 219 C CYS A 18 8.129 -6.253 -2.834 1.00 0.00 C ATOM 220 O CYS A 18 8.323 -7.463 -2.933 1.00 0.00 O ATOM 221 CB CYS A 18 9.449 -4.706 -1.376 1.00 0.00 C ATOM 222 SG CYS A 18 8.105 -3.582 -0.878 1.00 0.00 S ATOM 0 H CYS A 18 8.369 -3.532 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 18 10.208 -5.807 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.498 -5.533 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.398 -4.173 -1.309 1.00 0.00 H new ATOM 227 N GLY A 19 6.913 -5.719 -2.759 1.00 0.00 N ATOM 228 CA GLY A 19 5.731 -6.560 -2.792 1.00 0.00 C ATOM 229 C GLY A 19 4.712 -6.170 -1.740 1.00 0.00 C ATOM 230 O GLY A 19 3.697 -6.845 -1.567 1.00 0.00 O ATOM 0 H GLY A 19 6.726 -4.720 -2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.272 -6.498 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.024 -7.599 -2.642 1.00 0.00 H new ATOM 234 N LYS A 20 4.983 -5.079 -1.032 1.00 0.00 N ATOM 235 CA LYS A 20 4.083 -4.599 0.010 1.00 0.00 C ATOM 236 C LYS A 20 2.630 -4.888 -0.350 1.00 0.00 C ATOM 237 O LYS A 20 2.235 -4.784 -1.511 1.00 0.00 O ATOM 238 CB LYS A 20 4.276 -3.097 0.228 1.00 0.00 C ATOM 239 CG LYS A 20 3.817 -2.616 1.593 1.00 0.00 C ATOM 240 CD LYS A 20 4.942 -2.673 2.612 1.00 0.00 C ATOM 241 CE LYS A 20 4.408 -2.881 4.021 1.00 0.00 C ATOM 242 NZ LYS A 20 5.462 -3.383 4.945 1.00 0.00 N ATOM 0 H LYS A 20 5.820 -4.510 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 20 4.322 -5.128 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.331 -2.853 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.729 -2.553 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.448 -1.593 1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.984 -3.230 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.624 -3.484 2.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.517 -1.748 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.010 -1.940 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.580 -3.590 3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.058 -3.512 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.824 -4.293 4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.241 -2.695 4.990 1.00 0.00 H new ATOM 256 N GLY A 21 1.836 -5.251 0.653 1.00 0.00 N ATOM 257 CA GLY A 21 0.435 -5.548 0.421 1.00 0.00 C ATOM 258 C GLY A 21 -0.450 -4.328 0.579 1.00 0.00 C ATOM 259 O GLY A 21 -0.194 -3.471 1.425 1.00 0.00 O ATOM 0 H GLY A 21 2.139 -5.345 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.314 -5.953 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.110 -6.321 1.117 1.00 0.00 H new ATOM 263 N PHE A 22 -1.495 -4.248 -0.238 1.00 0.00 N ATOM 264 CA PHE A 22 -2.421 -3.122 -0.187 1.00 0.00 C ATOM 265 C PHE A 22 -3.824 -3.551 -0.604 1.00 0.00 C ATOM 266 O PHE A 22 -4.056 -4.714 -0.938 1.00 0.00 O ATOM 267 CB PHE A 22 -1.931 -1.990 -1.093 1.00 0.00 C ATOM 268 CG PHE A 22 -0.507 -1.588 -0.833 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.152 -0.980 0.360 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.476 -1.817 -1.782 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.157 -0.608 0.603 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.786 -1.449 -1.545 1.00 0.00 C ATOM 273 CZ PHE A 22 2.128 -0.843 -0.352 1.00 0.00 C ATOM 0 H PHE A 22 -1.722 -4.949 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.461 -2.764 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.028 -2.300 -2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.576 -1.122 -0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.907 -0.794 1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.215 -2.289 -2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.420 -0.135 1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.543 -1.635 -2.293 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.152 -0.553 -0.166 1.00 0.00 H new ATOM 283 N TYR A 23 -4.757 -2.606 -0.582 1.00 0.00 N ATOM 284 CA TYR A 23 -6.138 -2.886 -0.955 1.00 0.00 C ATOM 285 C TYR A 23 -6.627 -1.902 -2.013 1.00 0.00 C ATOM 286 O TYR A 23 -7.491 -2.226 -2.829 1.00 0.00 O ATOM 287 CB TYR A 23 -7.044 -2.820 0.276 1.00 0.00 C ATOM 288 CG TYR A 23 -6.713 -3.855 1.328 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.455 -5.174 0.975 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.658 -3.514 2.673 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.153 -6.123 1.933 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.355 -4.456 3.637 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.103 -5.759 3.262 1.00 0.00 C ATOM 294 OH TYR A 23 -5.802 -6.700 4.219 1.00 0.00 O ATOM 0 H TYR A 23 -4.582 -1.639 -0.310 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.178 -3.891 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.969 -1.827 0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.079 -2.952 -0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.491 -5.462 -0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.856 -2.495 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.957 -7.145 1.642 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.316 -4.174 4.679 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.807 -6.279 5.104 1.00 0.00 H new ATOM 304 N THR A 24 -6.067 -0.696 -1.995 1.00 0.00 N ATOM 305 CA THR A 24 -6.444 0.336 -2.951 1.00 0.00 C ATOM 306 C THR A 24 -5.225 0.868 -3.697 1.00 0.00 C ATOM 307 O THR A 24 -4.236 1.266 -3.083 1.00 0.00 O ATOM 308 CB THR A 24 -7.159 1.511 -2.257 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.273 2.143 -1.326 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.407 1.032 -1.531 1.00 0.00 C ATOM 0 H THR A 24 -5.350 -0.411 -1.328 1.00 0.00 H new ATOM 0 HA THR A 24 -7.128 -0.128 -3.662 1.00 0.00 H new ATOM 0 HB THR A 24 -7.455 2.229 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.681 2.971 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.895 1.879 -1.049 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.092 0.578 -2.247 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.129 0.296 -0.777 1.00 0.00 H new ATOM 318 N ASN A 25 -5.304 0.871 -5.024 1.00 0.00 N ATOM 319 CA ASN A 25 -4.206 1.354 -5.853 1.00 0.00 C ATOM 320 C ASN A 25 -3.585 2.612 -5.254 1.00 0.00 C ATOM 321 O ASN A 25 -2.362 2.753 -5.209 1.00 0.00 O ATOM 322 CB ASN A 25 -4.700 1.642 -7.272 1.00 0.00 C ATOM 323 CG ASN A 25 -3.566 1.701 -8.278 1.00 0.00 C ATOM 324 OD1 ASN A 25 -3.377 0.780 -9.072 1.00 0.00 O ATOM 325 ND2 ASN A 25 -2.805 2.790 -8.248 1.00 0.00 N ATOM 0 H ASN A 25 -6.116 0.545 -5.548 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.443 0.576 -5.891 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.408 0.869 -7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.240 2.589 -7.281 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.027 2.887 -8.901 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.999 3.529 -7.572 1.00 0.00 H new ATOM 332 N SER A 26 -4.435 3.525 -4.794 1.00 0.00 N ATOM 333 CA SER A 26 -3.970 4.773 -4.201 1.00 0.00 C ATOM 334 C SER A 26 -2.884 4.509 -3.162 1.00 0.00 C ATOM 335 O SER A 26 -1.787 5.061 -3.243 1.00 0.00 O ATOM 336 CB SER A 26 -5.138 5.522 -3.556 1.00 0.00 C ATOM 337 OG SER A 26 -5.947 6.147 -4.537 1.00 0.00 O ATOM 0 H SER A 26 -5.450 3.423 -4.821 1.00 0.00 H new ATOM 0 HA SER A 26 -3.547 5.389 -4.995 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.741 4.827 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.755 6.272 -2.864 1.00 0.00 H new ATOM 0 HG SER A 26 -6.687 6.617 -4.099 1.00 0.00 H new ATOM 343 N GLN A 27 -3.199 3.661 -2.188 1.00 0.00 N ATOM 344 CA GLN A 27 -2.251 3.325 -1.133 1.00 0.00 C ATOM 345 C GLN A 27 -0.959 2.766 -1.720 1.00 0.00 C ATOM 346 O GLN A 27 0.124 3.305 -1.486 1.00 0.00 O ATOM 347 CB GLN A 27 -2.868 2.310 -0.169 1.00 0.00 C ATOM 348 CG GLN A 27 -3.623 2.948 0.986 1.00 0.00 C ATOM 349 CD GLN A 27 -4.463 4.132 0.551 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.628 3.980 0.182 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.875 5.322 0.591 1.00 0.00 N ATOM 0 H GLN A 27 -4.103 3.195 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.015 4.238 -0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.548 1.662 -0.723 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.078 1.675 0.231 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.267 2.201 1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.911 3.272 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.907 5.402 0.904 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.391 6.156 0.309 1.00 0.00 H new ATOM 360 N CYS A 28 -1.080 1.684 -2.481 1.00 0.00 N ATOM 361 CA CYS A 28 0.079 1.052 -3.101 1.00 0.00 C ATOM 362 C CYS A 28 1.042 2.100 -3.649 1.00 0.00 C ATOM 363 O CYS A 28 2.260 1.949 -3.553 1.00 0.00 O ATOM 364 CB CYS A 28 -0.366 0.113 -4.224 1.00 0.00 C ATOM 365 SG CYS A 28 0.997 -0.582 -5.187 1.00 0.00 S ATOM 0 H CYS A 28 -1.969 1.226 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 28 0.598 0.473 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.945 -0.703 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.031 0.656 -4.895 1.00 0.00 H new ATOM 0 HG CYS A 28 0.521 -1.364 -6.111 1.00 0.00 H new ATOM 371 N TYR A 29 0.488 3.161 -4.226 1.00 0.00 N ATOM 372 CA TYR A 29 1.298 4.232 -4.793 1.00 0.00 C ATOM 373 C TYR A 29 2.013 5.014 -3.696 1.00 0.00 C ATOM 374 O TYR A 29 3.210 5.284 -3.790 1.00 0.00 O ATOM 375 CB TYR A 29 0.424 5.176 -5.621 1.00 0.00 C ATOM 376 CG TYR A 29 1.211 6.061 -6.561 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.178 6.934 -6.079 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.988 6.023 -7.932 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.899 7.745 -6.934 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.705 6.829 -8.795 1.00 0.00 C ATOM 381 CZ TYR A 29 2.659 7.688 -8.292 1.00 0.00 C ATOM 382 OH TYR A 29 3.376 8.493 -9.147 1.00 0.00 O ATOM 0 H TYR A 29 -0.518 3.302 -4.313 1.00 0.00 H new ATOM 0 HA TYR A 29 2.050 3.781 -5.441 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.286 4.586 -6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.158 5.804 -4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.370 6.980 -5.017 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.241 5.352 -8.330 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.646 8.420 -6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.519 6.786 -9.858 1.00 0.00 H new ATOM 0 HH TYR A 29 3.087 8.330 -10.069 1.00 0.00 H new ATOM 392 N SER A 30 1.270 5.375 -2.655 1.00 0.00 N ATOM 393 CA SER A 30 1.830 6.129 -1.540 1.00 0.00 C ATOM 394 C SER A 30 3.156 5.525 -1.087 1.00 0.00 C ATOM 395 O SER A 30 4.115 6.244 -0.804 1.00 0.00 O ATOM 396 CB SER A 30 0.845 6.158 -0.370 1.00 0.00 C ATOM 397 OG SER A 30 1.145 7.217 0.523 1.00 0.00 O ATOM 0 H SER A 30 0.278 5.157 -2.561 1.00 0.00 H new ATOM 0 HA SER A 30 2.011 7.149 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.171 6.274 -0.748 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.880 5.208 0.163 1.00 0.00 H new ATOM 0 HG SER A 30 0.500 7.215 1.261 1.00 0.00 H new ATOM 403 N HIS A 31 3.203 4.198 -1.022 1.00 0.00 N ATOM 404 CA HIS A 31 4.411 3.495 -0.605 1.00 0.00 C ATOM 405 C HIS A 31 5.385 3.350 -1.770 1.00 0.00 C ATOM 406 O HIS A 31 6.582 3.595 -1.624 1.00 0.00 O ATOM 407 CB HIS A 31 4.057 2.117 -0.046 1.00 0.00 C ATOM 408 CG HIS A 31 5.191 1.139 -0.099 1.00 0.00 C ATOM 409 ND1 HIS A 31 6.042 0.914 0.962 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.611 0.325 -1.095 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.937 0.005 0.621 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.698 -0.369 -0.622 1.00 0.00 N ATOM 0 H HIS A 31 2.419 3.588 -1.253 1.00 0.00 H new ATOM 0 HA HIS A 31 4.892 4.083 0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.731 2.227 0.988 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.213 1.713 -0.605 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.989 1.377 1.869 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.173 0.237 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.730 -0.369 1.252 1.00 0.00 H new ATOM 420 N GLN A 32 4.863 2.949 -2.925 1.00 0.00 N ATOM 421 CA GLN A 32 5.687 2.770 -4.114 1.00 0.00 C ATOM 422 C GLN A 32 6.575 3.987 -4.349 1.00 0.00 C ATOM 423 O GLN A 32 7.755 3.854 -4.676 1.00 0.00 O ATOM 424 CB GLN A 32 4.805 2.523 -5.339 1.00 0.00 C ATOM 425 CG GLN A 32 4.516 1.053 -5.594 1.00 0.00 C ATOM 426 CD GLN A 32 3.435 0.843 -6.636 1.00 0.00 C ATOM 427 OE1 GLN A 32 2.627 1.734 -6.897 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.415 -0.340 -7.239 1.00 0.00 N ATOM 0 H GLN A 32 3.874 2.742 -3.062 1.00 0.00 H new ATOM 0 HA GLN A 32 6.327 1.902 -3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.861 3.053 -5.210 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.291 2.947 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.431 0.558 -5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.213 0.579 -4.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.104 -1.050 -6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.711 -0.538 -7.949 1.00 0.00 H new ATOM 437 N ARG A 33 6.001 5.174 -4.181 1.00 0.00 N ATOM 438 CA ARG A 33 6.740 6.415 -4.377 1.00 0.00 C ATOM 439 C ARG A 33 7.833 6.569 -3.323 1.00 0.00 C ATOM 440 O ARG A 33 8.813 7.285 -3.530 1.00 0.00 O ATOM 441 CB ARG A 33 5.791 7.613 -4.321 1.00 0.00 C ATOM 442 CG ARG A 33 5.337 7.966 -2.914 1.00 0.00 C ATOM 443 CD ARG A 33 4.986 9.441 -2.795 1.00 0.00 C ATOM 444 NE ARG A 33 6.135 10.247 -2.393 1.00 0.00 N ATOM 445 CZ ARG A 33 6.032 11.450 -1.839 1.00 0.00 C ATOM 446 NH1 ARG A 33 4.837 11.983 -1.623 1.00 0.00 N ATOM 447 NH2 ARG A 33 7.125 12.121 -1.500 1.00 0.00 N ATOM 0 H ARG A 33 5.026 5.302 -3.910 1.00 0.00 H new ATOM 0 HA ARG A 33 7.209 6.378 -5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.286 8.478 -4.762 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.915 7.401 -4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.469 7.362 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.126 7.720 -2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.607 9.802 -3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.184 9.565 -2.067 1.00 0.00 H new ATOM 0 HE ARG A 33 7.068 9.865 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.995 11.469 -1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.760 12.907 -1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.045 11.713 -1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.045 13.045 -1.075 1.00 0.00 H new ATOM 461 N SER A 34 7.657 5.893 -2.192 1.00 0.00 N ATOM 462 CA SER A 34 8.625 5.957 -1.104 1.00 0.00 C ATOM 463 C SER A 34 9.972 5.390 -1.541 1.00 0.00 C ATOM 464 O SER A 34 11.023 5.966 -1.257 1.00 0.00 O ATOM 465 CB SER A 34 8.107 5.191 0.114 1.00 0.00 C ATOM 466 OG SER A 34 8.913 5.438 1.253 1.00 0.00 O ATOM 0 H SER A 34 6.852 5.294 -2.006 1.00 0.00 H new ATOM 0 HA SER A 34 8.762 7.004 -0.834 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.078 5.485 0.322 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.095 4.123 -0.102 1.00 0.00 H new ATOM 0 HG SER A 34 8.560 4.938 2.018 1.00 0.00 H new ATOM 472 N HIS A 35 9.933 4.256 -2.233 1.00 0.00 N ATOM 473 CA HIS A 35 11.150 3.609 -2.711 1.00 0.00 C ATOM 474 C HIS A 35 12.080 4.622 -3.373 1.00 0.00 C ATOM 475 O HIS A 35 13.205 4.834 -2.921 1.00 0.00 O ATOM 476 CB HIS A 35 10.807 2.494 -3.698 1.00 0.00 C ATOM 477 CG HIS A 35 10.421 1.207 -3.037 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.319 0.409 -2.360 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.224 0.580 -2.950 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.693 -0.653 -1.887 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.420 -0.573 -2.231 1.00 0.00 N ATOM 0 H HIS A 35 9.072 3.766 -2.475 1.00 0.00 H new ATOM 0 HA HIS A 35 11.663 3.178 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.988 2.825 -4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.665 2.317 -4.346 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.312 0.608 -2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.289 0.923 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.145 -1.451 -1.316 1.00 0.00 H new ATOM 489 N SER A 36 11.601 5.245 -4.445 1.00 0.00 N ATOM 490 CA SER A 36 12.391 6.232 -5.172 1.00 0.00 C ATOM 491 C SER A 36 11.664 7.572 -5.231 1.00 0.00 C ATOM 492 O SER A 36 10.716 7.743 -5.996 1.00 0.00 O ATOM 493 CB SER A 36 12.687 5.736 -6.589 1.00 0.00 C ATOM 494 OG SER A 36 13.821 4.886 -6.605 1.00 0.00 O ATOM 0 H SER A 36 10.670 5.084 -4.829 1.00 0.00 H new ATOM 0 HA SER A 36 13.332 6.372 -4.640 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.821 5.200 -6.978 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.858 6.588 -7.248 1.00 0.00 H new ATOM 0 HG SER A 36 13.988 4.581 -7.521 1.00 0.00 H new ATOM 500 N GLY A 37 12.117 8.521 -4.417 1.00 0.00 N ATOM 501 CA GLY A 37 11.499 9.834 -4.392 1.00 0.00 C ATOM 502 C GLY A 37 12.477 10.927 -4.008 1.00 0.00 C ATOM 503 O GLY A 37 13.593 10.979 -4.523 1.00 0.00 O ATOM 0 H GLY A 37 12.901 8.404 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.080 10.054 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.669 9.828 -3.685 1.00 0.00 H new ATOM 507 N GLU A 38 12.056 11.804 -3.102 1.00 0.00 N ATOM 508 CA GLU A 38 12.902 12.903 -2.652 1.00 0.00 C ATOM 509 C GLU A 38 14.061 12.386 -1.804 1.00 0.00 C ATOM 510 O GLU A 38 13.853 11.732 -0.782 1.00 0.00 O ATOM 511 CB GLU A 38 12.080 13.914 -1.850 1.00 0.00 C ATOM 512 CG GLU A 38 11.238 14.837 -2.715 1.00 0.00 C ATOM 513 CD GLU A 38 10.523 14.099 -3.830 1.00 0.00 C ATOM 514 OE1 GLU A 38 9.473 13.482 -3.555 1.00 0.00 O ATOM 515 OE2 GLU A 38 11.013 14.141 -4.978 1.00 0.00 O ATOM 0 H GLU A 38 11.135 11.775 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 38 13.311 13.396 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.426 13.375 -1.164 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.754 14.516 -1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.503 15.344 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.877 15.608 -3.146 1.00 0.00 H new ATOM 522 N LYS A 39 15.281 12.682 -2.237 1.00 0.00 N ATOM 523 CA LYS A 39 16.474 12.249 -1.520 1.00 0.00 C ATOM 524 C LYS A 39 17.683 13.090 -1.917 1.00 0.00 C ATOM 525 O LYS A 39 17.808 13.543 -3.054 1.00 0.00 O ATOM 526 CB LYS A 39 16.754 10.770 -1.799 1.00 0.00 C ATOM 527 CG LYS A 39 16.793 10.428 -3.278 1.00 0.00 C ATOM 528 CD LYS A 39 18.193 10.580 -3.849 1.00 0.00 C ATOM 529 CE LYS A 39 18.158 10.850 -5.345 1.00 0.00 C ATOM 530 NZ LYS A 39 17.769 12.255 -5.647 1.00 0.00 N ATOM 0 H LYS A 39 15.470 13.221 -3.082 1.00 0.00 H new ATOM 0 HA LYS A 39 16.295 12.383 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.707 10.497 -1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.987 10.166 -1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.448 9.404 -3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.105 11.077 -3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.707 11.397 -3.343 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.767 9.674 -3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.139 10.645 -5.774 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.453 10.168 -5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.826 12.268 -6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.748 12.807 -4.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.461 12.674 -6.301 1.00 0.00 H new ATOM 544 N PRO A 40 18.598 13.302 -0.959 1.00 0.00 N ATOM 545 CA PRO A 40 19.815 14.087 -1.186 1.00 0.00 C ATOM 546 C PRO A 40 20.801 13.376 -2.106 1.00 0.00 C ATOM 547 O PRO A 40 21.291 13.957 -3.074 1.00 0.00 O ATOM 548 CB PRO A 40 20.406 14.239 0.217 1.00 0.00 C ATOM 549 CG PRO A 40 19.884 13.069 0.977 1.00 0.00 C ATOM 550 CD PRO A 40 18.515 12.791 0.420 1.00 0.00 C ATOM 0 HA PRO A 40 19.602 15.036 -1.678 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.496 14.239 0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.099 15.178 0.676 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.537 12.204 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.834 13.287 2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.281 11.727 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.738 13.299 0.991 1.00 0.00 H new ATOM 558 N SER A 41 21.086 12.115 -1.798 1.00 0.00 N ATOM 559 CA SER A 41 22.017 11.325 -2.596 1.00 0.00 C ATOM 560 C SER A 41 21.376 10.012 -3.036 1.00 0.00 C ATOM 561 O SER A 41 20.592 9.414 -2.301 1.00 0.00 O ATOM 562 CB SER A 41 23.292 11.041 -1.799 1.00 0.00 C ATOM 563 OG SER A 41 23.063 10.059 -0.803 1.00 0.00 O ATOM 0 H SER A 41 20.686 11.618 -1.002 1.00 0.00 H new ATOM 0 HA SER A 41 22.274 11.900 -3.485 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.078 10.703 -2.474 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.646 11.961 -1.333 1.00 0.00 H new ATOM 0 HG SER A 41 23.893 9.894 -0.309 1.00 0.00 H new ATOM 569 N GLY A 42 21.717 9.571 -4.243 1.00 0.00 N ATOM 570 CA GLY A 42 21.166 8.332 -4.762 1.00 0.00 C ATOM 571 C GLY A 42 21.576 8.072 -6.198 1.00 0.00 C ATOM 572 O GLY A 42 22.594 8.574 -6.676 1.00 0.00 O ATOM 0 H GLY A 42 22.364 10.049 -4.870 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.495 7.502 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.078 8.367 -4.698 1.00 0.00 H new ATOM 576 N PRO A 43 20.773 7.269 -6.911 1.00 0.00 N ATOM 577 CA PRO A 43 21.038 6.924 -8.311 1.00 0.00 C ATOM 578 C PRO A 43 20.844 8.112 -9.247 1.00 0.00 C ATOM 579 O PRO A 43 21.288 8.088 -10.395 1.00 0.00 O ATOM 580 CB PRO A 43 20.006 5.834 -8.609 1.00 0.00 C ATOM 581 CG PRO A 43 18.897 6.089 -7.648 1.00 0.00 C ATOM 582 CD PRO A 43 19.543 6.636 -6.406 1.00 0.00 C ATOM 0 HA PRO A 43 22.069 6.607 -8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.657 5.891 -9.640 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.429 4.839 -8.470 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.179 6.799 -8.060 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.350 5.172 -7.431 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.899 7.356 -5.902 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.763 5.847 -5.687 1.00 0.00 H new ATOM 590 N SER A 44 20.179 9.150 -8.750 1.00 0.00 N ATOM 591 CA SER A 44 19.924 10.346 -9.543 1.00 0.00 C ATOM 592 C SER A 44 21.167 10.752 -10.329 1.00 0.00 C ATOM 593 O SER A 44 22.271 10.283 -10.052 1.00 0.00 O ATOM 594 CB SER A 44 19.479 11.498 -8.640 1.00 0.00 C ATOM 595 OG SER A 44 18.622 12.388 -9.334 1.00 0.00 O ATOM 0 H SER A 44 19.807 9.186 -7.801 1.00 0.00 H new ATOM 0 HA SER A 44 19.126 10.119 -10.250 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.964 11.101 -7.765 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.353 12.039 -8.277 1.00 0.00 H new ATOM 0 HG SER A 44 18.350 13.114 -8.735 1.00 0.00 H new ATOM 601 N SER A 45 20.978 11.628 -11.311 1.00 0.00 N ATOM 602 CA SER A 45 22.083 12.095 -12.141 1.00 0.00 C ATOM 603 C SER A 45 22.196 13.615 -12.088 1.00 0.00 C ATOM 604 O SER A 45 21.569 14.324 -12.874 1.00 0.00 O ATOM 605 CB SER A 45 21.891 11.637 -13.588 1.00 0.00 C ATOM 606 OG SER A 45 20.661 12.106 -14.113 1.00 0.00 O ATOM 0 H SER A 45 20.071 12.028 -11.551 1.00 0.00 H new ATOM 0 HA SER A 45 23.005 11.665 -11.751 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.715 12.003 -14.201 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.918 10.548 -13.635 1.00 0.00 H new ATOM 0 HG SER A 45 20.538 13.047 -13.867 1.00 0.00 H new ATOM 612 N GLY A 46 23.002 14.110 -11.153 1.00 0.00 N ATOM 613 CA GLY A 46 23.185 15.543 -11.014 1.00 0.00 C ATOM 614 C GLY A 46 21.892 16.262 -10.681 1.00 0.00 C ATOM 615 O GLY A 46 20.832 15.826 -11.128 1.00 0.00 O ATOM 0 H GLY A 46 23.531 13.544 -10.490 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.918 15.739 -10.231 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.593 15.946 -11.941 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.869 -1.607 -1.850 1.00 0.00 ZN