USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0854 (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 THR OG1 : rot 180:sc= -0.0295 USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= 0.00107 (180deg=-4.32!) USER MOD Single : A 14 LYS NZ :NH3+ -122:sc= 0.0134 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.139 (180deg=-0.648) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.82! C(o=-1.8!,f=-2.2!) USER MOD Single : A 32 HIS : no HE2:sc= -2.2 K(o=-2.2,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ -156:sc= -0.0537 (180deg=-0.373) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 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 -71:sc= 0.29 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.719 6.004 24.187 1.00 0.00 N ATOM 2 CA GLY A 1 -14.398 5.618 22.826 1.00 0.00 C ATOM 3 C GLY A 1 -13.416 6.569 22.170 1.00 0.00 C ATOM 4 O GLY A 1 -12.971 7.536 22.787 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.464 5.233 24.836 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.186 6.860 24.440 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.738 6.196 24.262 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.980 4.612 22.826 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.314 5.582 22.236 1.00 0.00 H new ATOM 8 N SER A 2 -13.077 6.293 20.915 1.00 0.00 N ATOM 9 CA SER A 2 -12.137 7.128 20.176 1.00 0.00 C ATOM 10 C SER A 2 -12.601 7.325 18.736 1.00 0.00 C ATOM 11 O SER A 2 -13.008 6.375 18.068 1.00 0.00 O ATOM 12 CB SER A 2 -10.742 6.501 20.193 1.00 0.00 C ATOM 13 OG SER A 2 -10.672 5.389 19.317 1.00 0.00 O ATOM 0 H SER A 2 -13.439 5.498 20.389 1.00 0.00 H new ATOM 0 HA SER A 2 -12.095 8.103 20.662 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.002 7.246 19.900 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.494 6.186 21.206 1.00 0.00 H new ATOM 0 HG SER A 2 -9.770 5.007 19.345 1.00 0.00 H new ATOM 19 N SER A 3 -12.536 8.566 18.264 1.00 0.00 N ATOM 20 CA SER A 3 -12.953 8.890 16.905 1.00 0.00 C ATOM 21 C SER A 3 -12.472 10.282 16.507 1.00 0.00 C ATOM 22 O SER A 3 -12.473 11.207 17.318 1.00 0.00 O ATOM 23 CB SER A 3 -14.475 8.809 16.783 1.00 0.00 C ATOM 24 OG SER A 3 -15.107 9.695 17.690 1.00 0.00 O ATOM 0 H SER A 3 -12.198 9.364 18.803 1.00 0.00 H new ATOM 0 HA SER A 3 -12.503 8.162 16.230 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.775 9.052 15.764 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.805 7.788 16.977 1.00 0.00 H new ATOM 0 HG SER A 3 -16.080 9.626 17.591 1.00 0.00 H new ATOM 30 N GLY A 4 -12.061 10.423 15.250 1.00 0.00 N ATOM 31 CA GLY A 4 -11.583 11.704 14.765 1.00 0.00 C ATOM 32 C GLY A 4 -10.384 11.566 13.848 1.00 0.00 C ATOM 33 O GLY A 4 -9.283 12.002 14.185 1.00 0.00 O ATOM 0 H GLY A 4 -12.051 9.673 14.559 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.388 12.210 14.232 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.317 12.334 15.614 1.00 0.00 H new ATOM 37 N SER A 5 -10.596 10.956 12.686 1.00 0.00 N ATOM 38 CA SER A 5 -9.522 10.757 11.720 1.00 0.00 C ATOM 39 C SER A 5 -9.115 12.081 11.080 1.00 0.00 C ATOM 40 O SER A 5 -9.811 12.602 10.208 1.00 0.00 O ATOM 41 CB SER A 5 -9.958 9.767 10.638 1.00 0.00 C ATOM 42 OG SER A 5 -8.919 9.547 9.700 1.00 0.00 O ATOM 0 H SER A 5 -11.502 10.591 12.391 1.00 0.00 H new ATOM 0 HA SER A 5 -8.661 10.350 12.250 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.242 8.821 11.099 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.840 10.149 10.125 1.00 0.00 H new ATOM 0 HG SER A 5 -9.222 8.910 9.020 1.00 0.00 H new ATOM 48 N SER A 6 -7.982 12.619 11.520 1.00 0.00 N ATOM 49 CA SER A 6 -7.482 13.884 10.993 1.00 0.00 C ATOM 50 C SER A 6 -6.038 13.744 10.521 1.00 0.00 C ATOM 51 O SER A 6 -5.198 14.599 10.795 1.00 0.00 O ATOM 52 CB SER A 6 -7.578 14.978 12.059 1.00 0.00 C ATOM 53 OG SER A 6 -6.962 14.568 13.267 1.00 0.00 O ATOM 0 H SER A 6 -7.393 12.199 12.239 1.00 0.00 H new ATOM 0 HA SER A 6 -8.099 14.163 10.139 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.101 15.888 11.695 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.625 15.219 12.244 1.00 0.00 H new ATOM 0 HG SER A 6 -7.035 15.285 13.931 1.00 0.00 H new ATOM 59 N GLY A 7 -5.758 12.656 9.810 1.00 0.00 N ATOM 60 CA GLY A 7 -4.415 12.421 9.311 1.00 0.00 C ATOM 61 C GLY A 7 -4.337 12.500 7.799 1.00 0.00 C ATOM 62 O GLY A 7 -4.025 11.513 7.133 1.00 0.00 O ATOM 0 H GLY A 7 -6.437 11.933 9.571 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.736 13.154 9.746 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.076 11.438 9.639 1.00 0.00 H new ATOM 66 N THR A 8 -4.623 13.679 7.254 1.00 0.00 N ATOM 67 CA THR A 8 -4.586 13.882 5.811 1.00 0.00 C ATOM 68 C THR A 8 -3.379 14.720 5.405 1.00 0.00 C ATOM 69 O THR A 8 -2.851 15.493 6.203 1.00 0.00 O ATOM 70 CB THR A 8 -5.868 14.572 5.308 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.824 14.710 3.884 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.034 15.941 5.951 1.00 0.00 C ATOM 0 H THR A 8 -4.883 14.507 7.790 1.00 0.00 H new ATOM 0 HA THR A 8 -4.510 12.895 5.355 1.00 0.00 H new ATOM 0 HB THR A 8 -6.720 13.952 5.586 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.643 15.148 3.572 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.946 16.409 5.580 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.097 15.829 7.033 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.178 16.567 5.700 1.00 0.00 H new ATOM 80 N GLY A 9 -2.948 14.562 4.157 1.00 0.00 N ATOM 81 CA GLY A 9 -1.806 15.311 3.666 1.00 0.00 C ATOM 82 C GLY A 9 -1.888 15.585 2.178 1.00 0.00 C ATOM 83 O GLY A 9 -1.441 16.630 1.707 1.00 0.00 O ATOM 0 H GLY A 9 -3.369 13.929 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.738 16.257 4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.892 14.756 3.880 1.00 0.00 H new ATOM 87 N GLU A 10 -2.459 14.641 1.435 1.00 0.00 N ATOM 88 CA GLU A 10 -2.595 14.786 -0.010 1.00 0.00 C ATOM 89 C GLU A 10 -1.226 14.857 -0.681 1.00 0.00 C ATOM 90 O GLU A 10 -0.969 15.740 -1.500 1.00 0.00 O ATOM 91 CB GLU A 10 -3.406 16.039 -0.345 1.00 0.00 C ATOM 92 CG GLU A 10 -4.841 15.986 0.151 1.00 0.00 C ATOM 93 CD GLU A 10 -5.650 17.196 -0.273 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.246 18.329 0.064 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.687 17.011 -0.944 1.00 0.00 O ATOM 0 H GLU A 10 -2.834 13.769 1.809 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.121 13.910 -0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.912 16.908 0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.409 16.181 -1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.319 15.083 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.843 15.915 1.239 1.00 0.00 H new ATOM 102 N LYS A 11 -0.351 13.922 -0.327 1.00 0.00 N ATOM 103 CA LYS A 11 0.992 13.877 -0.894 1.00 0.00 C ATOM 104 C LYS A 11 0.953 13.426 -2.351 1.00 0.00 C ATOM 105 O LYS A 11 0.174 12.553 -2.734 1.00 0.00 O ATOM 106 CB LYS A 11 1.880 12.933 -0.080 1.00 0.00 C ATOM 107 CG LYS A 11 2.622 13.621 1.052 1.00 0.00 C ATOM 108 CD LYS A 11 1.661 14.208 2.073 1.00 0.00 C ATOM 109 CE LYS A 11 1.287 15.641 1.726 1.00 0.00 C ATOM 110 NZ LYS A 11 0.984 16.445 2.942 1.00 0.00 N ATOM 0 H LYS A 11 -0.548 13.185 0.350 1.00 0.00 H new ATOM 0 HA LYS A 11 1.410 14.883 -0.855 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.264 12.134 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.604 12.465 -0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.283 12.906 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.252 14.413 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.760 13.597 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.117 14.179 3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.105 16.107 1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.420 15.640 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.101 16.975 2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.876 15.811 3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.762 17.111 3.121 1.00 0.00 H new ATOM 124 N PRO A 12 1.813 14.033 -3.182 1.00 0.00 N ATOM 125 CA PRO A 12 1.897 13.707 -4.609 1.00 0.00 C ATOM 126 C PRO A 12 2.484 12.322 -4.854 1.00 0.00 C ATOM 127 O PRO A 12 2.049 11.602 -5.754 1.00 0.00 O ATOM 128 CB PRO A 12 2.827 14.789 -5.165 1.00 0.00 C ATOM 129 CG PRO A 12 3.656 15.210 -4.001 1.00 0.00 C ATOM 130 CD PRO A 12 2.770 15.082 -2.793 1.00 0.00 C ATOM 0 HA PRO A 12 0.915 13.686 -5.081 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.447 14.401 -5.973 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.261 15.627 -5.572 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.541 14.581 -3.904 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.006 16.235 -4.122 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.338 14.799 -1.906 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.266 16.021 -2.563 1.00 0.00 H new ATOM 138 N PHE A 13 3.475 11.953 -4.049 1.00 0.00 N ATOM 139 CA PHE A 13 4.122 10.653 -4.179 1.00 0.00 C ATOM 140 C PHE A 13 3.478 9.629 -3.249 1.00 0.00 C ATOM 141 O PHE A 13 3.279 9.889 -2.063 1.00 0.00 O ATOM 142 CB PHE A 13 5.616 10.770 -3.871 1.00 0.00 C ATOM 143 CG PHE A 13 6.361 11.648 -4.836 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.718 11.176 -6.089 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.702 12.946 -4.491 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.404 11.981 -6.978 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.387 13.756 -5.377 1.00 0.00 C ATOM 148 CZ PHE A 13 7.738 13.273 -6.622 1.00 0.00 C ATOM 0 H PHE A 13 3.847 12.536 -3.300 1.00 0.00 H new ATOM 0 HA PHE A 13 3.996 10.314 -5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.741 11.164 -2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.060 9.774 -3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.457 10.167 -6.374 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.429 13.329 -3.519 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.679 11.600 -7.951 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.647 14.766 -5.096 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.273 13.904 -7.316 1.00 0.00 H new ATOM 158 N LYS A 14 3.154 8.463 -3.797 1.00 0.00 N ATOM 159 CA LYS A 14 2.533 7.398 -3.019 1.00 0.00 C ATOM 160 C LYS A 14 3.072 6.033 -3.437 1.00 0.00 C ATOM 161 O LYS A 14 3.340 5.794 -4.614 1.00 0.00 O ATOM 162 CB LYS A 14 1.012 7.432 -3.192 1.00 0.00 C ATOM 163 CG LYS A 14 0.358 8.658 -2.580 1.00 0.00 C ATOM 164 CD LYS A 14 -1.150 8.634 -2.761 1.00 0.00 C ATOM 165 CE LYS A 14 -1.820 7.731 -1.737 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.014 8.421 -0.431 1.00 0.00 N ATOM 0 H LYS A 14 3.311 8.231 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 14 2.777 7.560 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.775 7.397 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.583 6.538 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.597 8.707 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.766 9.558 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.545 9.646 -2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.391 8.288 -3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.786 7.401 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.214 6.837 -1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.533 7.885 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.615 9.380 -0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.030 8.480 -0.217 1.00 0.00 H new ATOM 180 N CYS A 15 3.228 5.141 -2.464 1.00 0.00 N ATOM 181 CA CYS A 15 3.734 3.800 -2.731 1.00 0.00 C ATOM 182 C CYS A 15 2.694 2.963 -3.471 1.00 0.00 C ATOM 183 O CYS A 15 1.503 3.020 -3.165 1.00 0.00 O ATOM 184 CB CYS A 15 4.122 3.109 -1.422 1.00 0.00 C ATOM 185 SG CYS A 15 4.993 1.525 -1.647 1.00 0.00 S ATOM 0 H CYS A 15 3.011 5.323 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 15 4.618 3.891 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.756 3.781 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.221 2.935 -0.834 1.00 0.00 H new ATOM 190 N VAL A 16 3.154 2.186 -4.446 1.00 0.00 N ATOM 191 CA VAL A 16 2.265 1.336 -5.230 1.00 0.00 C ATOM 192 C VAL A 16 2.066 -0.018 -4.558 1.00 0.00 C ATOM 193 O VAL A 16 1.469 -0.926 -5.135 1.00 0.00 O ATOM 194 CB VAL A 16 2.810 1.116 -6.653 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.016 0.190 -6.626 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.722 0.560 -7.560 1.00 0.00 C ATOM 0 H VAL A 16 4.137 2.127 -4.712 1.00 0.00 H new ATOM 0 HA VAL A 16 1.307 1.852 -5.292 1.00 0.00 H new ATOM 0 HB VAL A 16 3.129 2.078 -7.053 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.387 0.046 -7.641 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.800 0.632 -6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.726 -0.773 -6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.125 0.411 -8.562 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.370 -0.393 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.891 1.263 -7.604 1.00 0.00 H new ATOM 206 N GLU A 17 2.570 -0.146 -3.335 1.00 0.00 N ATOM 207 CA GLU A 17 2.448 -1.390 -2.585 1.00 0.00 C ATOM 208 C GLU A 17 1.516 -1.216 -1.389 1.00 0.00 C ATOM 209 O GLU A 17 0.797 -2.140 -1.008 1.00 0.00 O ATOM 210 CB GLU A 17 3.824 -1.861 -2.108 1.00 0.00 C ATOM 211 CG GLU A 17 4.836 -2.018 -3.230 1.00 0.00 C ATOM 212 CD GLU A 17 4.641 -3.299 -4.018 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.052 -4.251 -3.464 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.077 -3.349 -5.187 1.00 0.00 O ATOM 0 H GLU A 17 3.067 0.597 -2.843 1.00 0.00 H new ATOM 0 HA GLU A 17 2.023 -2.143 -3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.210 -1.148 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.714 -2.815 -1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.759 -1.166 -3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.842 -2.003 -2.811 1.00 0.00 H new ATOM 221 N CYS A 18 1.533 -0.024 -0.803 1.00 0.00 N ATOM 222 CA CYS A 18 0.690 0.274 0.350 1.00 0.00 C ATOM 223 C CYS A 18 -0.088 1.569 0.135 1.00 0.00 C ATOM 224 O CYS A 18 -1.209 1.720 0.618 1.00 0.00 O ATOM 225 CB CYS A 18 1.542 0.382 1.616 1.00 0.00 C ATOM 226 SG CYS A 18 2.893 1.599 1.501 1.00 0.00 S ATOM 0 H CYS A 18 2.121 0.752 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.023 -0.542 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.897 0.649 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.967 -0.597 1.840 1.00 0.00 H new ATOM 231 N GLY A 19 0.516 2.502 -0.595 1.00 0.00 N ATOM 232 CA GLY A 19 -0.134 3.772 -0.862 1.00 0.00 C ATOM 233 C GLY A 19 0.341 4.873 0.066 1.00 0.00 C ATOM 234 O GLY A 19 -0.347 5.876 0.255 1.00 0.00 O ATOM 0 H GLY A 19 1.444 2.401 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.057 4.064 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.213 3.654 -0.758 1.00 0.00 H new ATOM 238 N LYS A 20 1.521 4.685 0.648 1.00 0.00 N ATOM 239 CA LYS A 20 2.089 5.670 1.561 1.00 0.00 C ATOM 240 C LYS A 20 2.066 7.063 0.942 1.00 0.00 C ATOM 241 O LYS A 20 1.568 7.253 -0.167 1.00 0.00 O ATOM 242 CB LYS A 20 3.524 5.287 1.929 1.00 0.00 C ATOM 243 CG LYS A 20 3.912 5.670 3.346 1.00 0.00 C ATOM 244 CD LYS A 20 5.057 4.815 3.862 1.00 0.00 C ATOM 245 CE LYS A 20 4.551 3.517 4.474 1.00 0.00 C ATOM 246 NZ LYS A 20 3.720 3.762 5.685 1.00 0.00 N ATOM 0 H LYS A 20 2.102 3.859 0.504 1.00 0.00 H new ATOM 0 HA LYS A 20 1.480 5.684 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.647 4.211 1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.210 5.768 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.200 6.721 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.049 5.559 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.742 4.590 3.044 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.623 5.374 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.964 2.972 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.399 2.885 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.760 2.930 6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.084 4.593 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.735 3.935 5.401 1.00 0.00 H new ATOM 260 N GLY A 21 2.612 8.037 1.665 1.00 0.00 N ATOM 261 CA GLY A 21 2.645 9.400 1.169 1.00 0.00 C ATOM 262 C GLY A 21 3.991 10.063 1.386 1.00 0.00 C ATOM 263 O GLY A 21 4.414 10.268 2.524 1.00 0.00 O ATOM 0 H GLY A 21 3.032 7.906 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.410 9.402 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.871 9.984 1.668 1.00 0.00 H new ATOM 267 N PHE A 22 4.666 10.399 0.291 1.00 0.00 N ATOM 268 CA PHE A 22 5.973 11.040 0.366 1.00 0.00 C ATOM 269 C PHE A 22 5.915 12.460 -0.189 1.00 0.00 C ATOM 270 O PHE A 22 4.845 12.959 -0.537 1.00 0.00 O ATOM 271 CB PHE A 22 7.012 10.221 -0.403 1.00 0.00 C ATOM 272 CG PHE A 22 7.187 8.826 0.126 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.296 7.823 -0.220 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.242 8.519 0.969 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.455 6.538 0.264 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.406 7.236 1.456 1.00 0.00 C ATOM 277 CZ PHE A 22 7.511 6.245 1.105 1.00 0.00 C ATOM 0 H PHE A 22 4.329 10.238 -0.658 1.00 0.00 H new ATOM 0 HA PHE A 22 6.265 11.091 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.719 10.169 -1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.971 10.738 -0.366 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.468 8.048 -0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.944 9.290 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.755 5.764 -0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.234 7.009 2.111 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.636 5.243 1.487 1.00 0.00 H new ATOM 287 N SER A 23 7.074 13.106 -0.269 1.00 0.00 N ATOM 288 CA SER A 23 7.156 14.470 -0.778 1.00 0.00 C ATOM 289 C SER A 23 8.076 14.542 -1.993 1.00 0.00 C ATOM 290 O SER A 23 7.888 15.376 -2.879 1.00 0.00 O ATOM 291 CB SER A 23 7.660 15.415 0.315 1.00 0.00 C ATOM 292 OG SER A 23 8.998 15.115 0.671 1.00 0.00 O ATOM 0 H SER A 23 7.969 12.707 0.012 1.00 0.00 H new ATOM 0 HA SER A 23 6.156 14.779 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.595 16.446 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.020 15.334 1.193 1.00 0.00 H new ATOM 0 HG SER A 23 9.297 15.734 1.370 1.00 0.00 H new ATOM 298 N ARG A 24 9.072 13.662 -2.026 1.00 0.00 N ATOM 299 CA ARG A 24 10.023 13.626 -3.131 1.00 0.00 C ATOM 300 C ARG A 24 9.924 12.306 -3.890 1.00 0.00 C ATOM 301 O ARG A 24 9.320 11.347 -3.411 1.00 0.00 O ATOM 302 CB ARG A 24 11.448 13.823 -2.611 1.00 0.00 C ATOM 303 CG ARG A 24 11.694 13.186 -1.253 1.00 0.00 C ATOM 304 CD ARG A 24 13.014 13.647 -0.653 1.00 0.00 C ATOM 305 NE ARG A 24 14.065 13.756 -1.662 1.00 0.00 N ATOM 306 CZ ARG A 24 15.168 14.478 -1.499 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.363 15.150 -0.373 1.00 0.00 N ATOM 308 NH2 ARG A 24 16.078 14.528 -2.462 1.00 0.00 N ATOM 0 H ARG A 24 9.241 12.965 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 24 9.778 14.438 -3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.150 13.404 -3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.658 14.891 -2.545 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.877 13.440 -0.577 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.698 12.101 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.874 14.614 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.325 12.945 0.121 1.00 0.00 H new ATOM 0 HE ARG A 24 13.945 13.250 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.665 15.113 0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.211 15.704 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 24 15.932 14.012 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.924 15.083 -2.335 1.00 0.00 H new ATOM 322 N ARG A 25 10.521 12.266 -5.077 1.00 0.00 N ATOM 323 CA ARG A 25 10.500 11.065 -5.903 1.00 0.00 C ATOM 324 C ARG A 25 11.674 10.152 -5.565 1.00 0.00 C ATOM 325 O ARG A 25 12.052 9.291 -6.360 1.00 0.00 O ATOM 326 CB ARG A 25 10.541 11.440 -7.386 1.00 0.00 C ATOM 327 CG ARG A 25 10.107 10.314 -8.310 1.00 0.00 C ATOM 328 CD ARG A 25 10.419 10.636 -9.764 1.00 0.00 C ATOM 329 NE ARG A 25 10.685 9.431 -10.546 1.00 0.00 N ATOM 330 CZ ARG A 25 11.277 9.443 -11.734 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.664 10.590 -12.275 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.485 8.305 -12.385 1.00 0.00 N ATOM 0 H ARG A 25 11.025 13.052 -5.488 1.00 0.00 H new ATOM 0 HA ARG A 25 9.574 10.528 -5.696 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.897 12.304 -7.552 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.555 11.743 -7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.612 9.392 -8.024 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.037 10.140 -8.196 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.580 11.176 -10.204 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.284 11.297 -9.811 1.00 0.00 H new ATOM 0 HE ARG A 25 10.400 8.532 -10.158 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.507 11.467 -11.778 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.119 10.595 -13.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.190 7.420 -11.972 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.940 8.315 -13.298 1.00 0.00 H new ATOM 346 N SER A 26 12.247 10.346 -4.382 1.00 0.00 N ATOM 347 CA SER A 26 13.381 9.543 -3.941 1.00 0.00 C ATOM 348 C SER A 26 13.028 8.746 -2.688 1.00 0.00 C ATOM 349 O SER A 26 13.165 7.523 -2.658 1.00 0.00 O ATOM 350 CB SER A 26 14.591 10.438 -3.665 1.00 0.00 C ATOM 351 OG SER A 26 15.803 9.717 -3.812 1.00 0.00 O ATOM 0 H SER A 26 11.944 11.053 -3.711 1.00 0.00 H new ATOM 0 HA SER A 26 13.630 8.843 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.584 11.286 -4.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.525 10.843 -2.655 1.00 0.00 H new ATOM 0 HG SER A 26 16.561 10.311 -3.632 1.00 0.00 H new ATOM 357 N ALA A 27 12.574 9.449 -1.656 1.00 0.00 N ATOM 358 CA ALA A 27 12.199 8.809 -0.401 1.00 0.00 C ATOM 359 C ALA A 27 11.200 7.681 -0.638 1.00 0.00 C ATOM 360 O ALA A 27 11.197 6.680 0.081 1.00 0.00 O ATOM 361 CB ALA A 27 11.622 9.834 0.563 1.00 0.00 C ATOM 0 H ALA A 27 12.457 10.462 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 27 13.097 8.377 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.346 9.342 1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.367 10.603 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.738 10.293 0.120 1.00 0.00 H new ATOM 367 N LEU A 28 10.354 7.848 -1.648 1.00 0.00 N ATOM 368 CA LEU A 28 9.349 6.844 -1.979 1.00 0.00 C ATOM 369 C LEU A 28 9.981 5.659 -2.703 1.00 0.00 C ATOM 370 O LEU A 28 9.550 4.519 -2.542 1.00 0.00 O ATOM 371 CB LEU A 28 8.250 7.460 -2.846 1.00 0.00 C ATOM 372 CG LEU A 28 7.444 6.482 -3.702 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.470 -2.823 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.450 7.233 -4.576 1.00 0.00 C ATOM 0 H LEU A 28 10.344 8.670 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 28 8.910 6.485 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.560 7.997 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.706 8.198 -3.505 1.00 0.00 H new ATOM 0 HG LEU A 28 8.134 5.943 -4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.158 4.782 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.458 4.910 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.047 5.991 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.885 6.522 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.765 7.798 -3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.987 7.918 -5.232 1.00 0.00 H new ATOM 386 N ASN A 29 11.007 5.939 -3.500 1.00 0.00 N ATOM 387 CA ASN A 29 11.700 4.896 -4.248 1.00 0.00 C ATOM 388 C ASN A 29 12.490 3.987 -3.311 1.00 0.00 C ATOM 389 O ASN A 29 12.624 2.789 -3.558 1.00 0.00 O ATOM 390 CB ASN A 29 12.639 5.520 -5.283 1.00 0.00 C ATOM 391 CG ASN A 29 11.920 5.890 -6.566 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.953 5.238 -6.960 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.392 6.942 -7.225 1.00 0.00 N ATOM 0 H ASN A 29 11.377 6.879 -3.645 1.00 0.00 H new ATOM 0 HA ASN A 29 10.951 4.294 -4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.102 6.411 -4.859 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.443 4.820 -5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.950 7.239 -8.095 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.196 7.453 -6.861 1.00 0.00 H new ATOM 400 N VAL A 30 13.010 4.567 -2.234 1.00 0.00 N ATOM 401 CA VAL A 30 13.785 3.810 -1.258 1.00 0.00 C ATOM 402 C VAL A 30 12.882 2.928 -0.403 1.00 0.00 C ATOM 403 O VAL A 30 13.216 1.780 -0.108 1.00 0.00 O ATOM 404 CB VAL A 30 14.593 4.743 -0.337 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.680 5.768 0.318 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.342 3.937 0.713 1.00 0.00 C ATOM 0 H VAL A 30 12.909 5.558 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 30 14.474 3.181 -1.821 1.00 0.00 H new ATOM 0 HB VAL A 30 15.325 5.278 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.268 6.418 0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.193 6.366 -0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.923 5.255 0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.908 4.612 1.355 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.630 3.374 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.026 3.246 0.221 1.00 0.00 H new ATOM 416 N HIS A 31 11.734 3.471 -0.009 1.00 0.00 N ATOM 417 CA HIS A 31 10.781 2.733 0.812 1.00 0.00 C ATOM 418 C HIS A 31 10.242 1.520 0.060 1.00 0.00 C ATOM 419 O HIS A 31 9.791 0.549 0.669 1.00 0.00 O ATOM 420 CB HIS A 31 9.626 3.643 1.231 1.00 0.00 C ATOM 421 CG HIS A 31 8.362 2.901 1.543 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.173 2.196 2.713 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.220 2.759 0.831 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.970 1.651 2.706 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.371 1.977 1.576 1.00 0.00 N ATOM 0 H HIS A 31 11.442 4.419 -0.245 1.00 0.00 H new ATOM 0 HA HIS A 31 11.301 2.384 1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.926 4.217 2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.430 4.359 0.433 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.856 2.109 3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.014 3.182 -0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.548 1.042 3.492 1.00 0.00 H new ATOM 433 N HIS A 32 10.290 1.583 -1.267 1.00 0.00 N ATOM 434 CA HIS A 32 9.807 0.489 -2.102 1.00 0.00 C ATOM 435 C HIS A 32 10.640 -0.770 -1.885 1.00 0.00 C ATOM 436 O HIS A 32 10.100 -1.868 -1.745 1.00 0.00 O ATOM 437 CB HIS A 32 9.844 0.891 -3.577 1.00 0.00 C ATOM 438 CG HIS A 32 8.565 1.499 -4.065 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.162 1.448 -5.382 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.597 2.174 -3.402 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.001 2.066 -5.510 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.636 2.516 -4.322 1.00 0.00 N ATOM 0 H HIS A 32 10.658 2.380 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 32 8.777 0.275 -1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.656 1.601 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.071 0.011 -4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.679 1.003 -6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.583 2.401 -2.346 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.445 2.183 -6.429 1.00 0.00 H new ATOM 450 N LYS A 33 11.958 -0.605 -1.858 1.00 0.00 N ATOM 451 CA LYS A 33 12.867 -1.727 -1.657 1.00 0.00 C ATOM 452 C LYS A 33 12.401 -2.603 -0.498 1.00 0.00 C ATOM 453 O LYS A 33 12.562 -3.824 -0.526 1.00 0.00 O ATOM 454 CB LYS A 33 14.285 -1.219 -1.389 1.00 0.00 C ATOM 455 CG LYS A 33 15.029 -0.799 -2.645 1.00 0.00 C ATOM 456 CD LYS A 33 14.812 0.673 -2.954 1.00 0.00 C ATOM 457 CE LYS A 33 15.975 1.253 -3.745 1.00 0.00 C ATOM 458 NZ LYS A 33 17.222 1.315 -2.932 1.00 0.00 N ATOM 0 H LYS A 33 12.421 0.297 -1.973 1.00 0.00 H new ATOM 0 HA LYS A 33 12.869 -2.329 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.235 -0.371 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.853 -2.001 -0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.094 -0.993 -2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.692 -1.402 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.889 0.795 -3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.691 1.227 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.150 0.645 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.716 2.254 -4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.851 2.049 -3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.983 1.546 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.704 0.394 -2.965 1.00 0.00 H new ATOM 472 N LEU A 34 11.823 -1.973 0.519 1.00 0.00 N ATOM 473 CA LEU A 34 11.332 -2.696 1.687 1.00 0.00 C ATOM 474 C LEU A 34 10.274 -3.719 1.289 1.00 0.00 C ATOM 475 O LEU A 34 10.214 -4.816 1.847 1.00 0.00 O ATOM 476 CB LEU A 34 10.753 -1.718 2.710 1.00 0.00 C ATOM 477 CG LEU A 34 11.683 -0.592 3.164 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.907 0.463 3.937 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.820 -1.148 4.010 1.00 0.00 C ATOM 0 H LEU A 34 11.683 -0.963 0.558 1.00 0.00 H new ATOM 0 HA LEU A 34 12.172 -3.226 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.854 -1.271 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.444 -2.284 3.589 1.00 0.00 H new ATOM 0 HG LEU A 34 12.112 -0.122 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.585 1.256 4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.129 0.883 3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.449 0.007 4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.472 -0.333 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.410 -1.645 4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.393 -1.865 3.423 1.00 0.00 H new ATOM 491 N HIS A 35 9.440 -3.355 0.320 1.00 0.00 N ATOM 492 CA HIS A 35 8.385 -4.243 -0.155 1.00 0.00 C ATOM 493 C HIS A 35 8.974 -5.431 -0.909 1.00 0.00 C ATOM 494 O HIS A 35 8.802 -6.583 -0.507 1.00 0.00 O ATOM 495 CB HIS A 35 7.416 -3.480 -1.058 1.00 0.00 C ATOM 496 CG HIS A 35 6.390 -2.691 -0.305 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.273 -3.262 0.268 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.317 -1.368 -0.030 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.557 -2.323 0.861 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.169 -1.165 0.695 1.00 0.00 N ATOM 0 H HIS A 35 9.474 -2.451 -0.152 1.00 0.00 H new ATOM 0 HA HIS A 35 7.842 -4.619 0.712 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.984 -2.805 -1.698 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.909 -4.188 -1.713 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.037 -4.254 0.239 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.029 -0.612 -0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.629 -2.477 1.391 1.00 0.00 H new ATOM 508 N THR A 36 9.668 -5.145 -2.007 1.00 0.00 N ATOM 509 CA THR A 36 10.280 -6.189 -2.818 1.00 0.00 C ATOM 510 C THR A 36 11.352 -6.937 -2.035 1.00 0.00 C ATOM 511 O THR A 36 12.540 -6.636 -2.146 1.00 0.00 O ATOM 512 CB THR A 36 10.907 -5.610 -4.100 1.00 0.00 C ATOM 513 OG1 THR A 36 11.523 -6.655 -4.860 1.00 0.00 O ATOM 514 CG2 THR A 36 11.939 -4.545 -3.763 1.00 0.00 C ATOM 0 H THR A 36 9.820 -4.198 -2.354 1.00 0.00 H new ATOM 0 HA THR A 36 9.485 -6.882 -3.092 1.00 0.00 H new ATOM 0 HB THR A 36 10.114 -5.152 -4.691 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.918 -6.278 -5.674 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.369 -4.150 -4.684 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.460 -3.737 -3.210 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.729 -4.984 -3.153 1.00 0.00 H new ATOM 522 N GLY A 37 10.926 -7.915 -1.241 1.00 0.00 N ATOM 523 CA GLY A 37 11.863 -8.692 -0.451 1.00 0.00 C ATOM 524 C GLY A 37 11.430 -8.825 0.996 1.00 0.00 C ATOM 525 O GLY A 37 11.467 -7.855 1.753 1.00 0.00 O ATOM 0 H GLY A 37 9.948 -8.183 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.967 -9.685 -0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.845 -8.221 -0.491 1.00 0.00 H new ATOM 529 N GLU A 38 11.018 -10.029 1.380 1.00 0.00 N ATOM 530 CA GLU A 38 10.574 -10.283 2.745 1.00 0.00 C ATOM 531 C GLU A 38 11.136 -11.604 3.263 1.00 0.00 C ATOM 532 O GLU A 38 11.643 -12.421 2.493 1.00 0.00 O ATOM 533 CB GLU A 38 9.045 -10.306 2.812 1.00 0.00 C ATOM 534 CG GLU A 38 8.414 -8.924 2.786 1.00 0.00 C ATOM 535 CD GLU A 38 6.971 -8.932 3.252 1.00 0.00 C ATOM 536 OE1 GLU A 38 6.603 -9.838 4.028 1.00 0.00 O ATOM 537 OE2 GLU A 38 6.210 -8.032 2.839 1.00 0.00 O ATOM 0 H GLU A 38 10.983 -10.843 0.766 1.00 0.00 H new ATOM 0 HA GLU A 38 10.946 -9.476 3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.662 -10.887 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.737 -10.820 3.723 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.993 -8.253 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.462 -8.526 1.772 1.00 0.00 H new ATOM 544 N LYS A 39 11.043 -11.808 4.572 1.00 0.00 N ATOM 545 CA LYS A 39 11.540 -13.028 5.195 1.00 0.00 C ATOM 546 C LYS A 39 11.233 -14.245 4.328 1.00 0.00 C ATOM 547 O LYS A 39 10.332 -14.229 3.490 1.00 0.00 O ATOM 548 CB LYS A 39 10.920 -13.207 6.582 1.00 0.00 C ATOM 549 CG LYS A 39 11.631 -12.424 7.672 1.00 0.00 C ATOM 550 CD LYS A 39 12.993 -13.018 7.988 1.00 0.00 C ATOM 551 CE LYS A 39 12.869 -14.280 8.828 1.00 0.00 C ATOM 552 NZ LYS A 39 12.641 -13.970 10.266 1.00 0.00 N ATOM 0 H LYS A 39 10.627 -11.142 5.223 1.00 0.00 H new ATOM 0 HA LYS A 39 12.622 -12.939 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.875 -12.897 6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.930 -14.266 6.841 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.749 -11.387 7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.019 -12.416 8.574 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.515 -13.248 7.059 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.597 -12.283 8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.045 -14.886 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.776 -14.876 8.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.562 -14.857 10.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.439 -13.413 10.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.762 -13.424 10.368 1.00 0.00 H new ATOM 566 N PRO A 40 11.998 -15.328 4.535 1.00 0.00 N ATOM 567 CA PRO A 40 11.825 -16.575 3.783 1.00 0.00 C ATOM 568 C PRO A 40 10.532 -17.297 4.148 1.00 0.00 C ATOM 569 O PRO A 40 10.521 -18.167 5.019 1.00 0.00 O ATOM 570 CB PRO A 40 13.039 -17.410 4.196 1.00 0.00 C ATOM 571 CG PRO A 40 13.421 -16.886 5.537 1.00 0.00 C ATOM 572 CD PRO A 40 13.090 -15.419 5.518 1.00 0.00 C ATOM 0 HA PRO A 40 11.758 -16.398 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.793 -18.471 4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.855 -17.302 3.482 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.873 -17.399 6.327 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.482 -17.044 5.730 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.777 -15.065 6.500 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.949 -14.817 5.221 1.00 0.00 H new ATOM 580 N SER A 41 9.445 -16.930 3.477 1.00 0.00 N ATOM 581 CA SER A 41 8.146 -17.542 3.733 1.00 0.00 C ATOM 582 C SER A 41 7.344 -17.676 2.442 1.00 0.00 C ATOM 583 O SER A 41 6.954 -16.680 1.835 1.00 0.00 O ATOM 584 CB SER A 41 7.361 -16.712 4.751 1.00 0.00 C ATOM 585 OG SER A 41 6.227 -17.421 5.221 1.00 0.00 O ATOM 0 H SER A 41 9.438 -16.212 2.752 1.00 0.00 H new ATOM 0 HA SER A 41 8.315 -18.539 4.140 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.007 -16.455 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.044 -15.775 4.294 1.00 0.00 H new ATOM 0 HG SER A 41 5.743 -16.870 5.871 1.00 0.00 H new ATOM 591 N GLY A 42 7.103 -18.916 2.029 1.00 0.00 N ATOM 592 CA GLY A 42 6.349 -19.159 0.813 1.00 0.00 C ATOM 593 C GLY A 42 7.243 -19.335 -0.398 1.00 0.00 C ATOM 594 O GLY A 42 7.499 -18.395 -1.150 1.00 0.00 O ATOM 0 H GLY A 42 7.416 -19.757 2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.736 -20.051 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.667 -18.327 0.639 1.00 0.00 H new ATOM 598 N PRO A 43 7.738 -20.566 -0.599 1.00 0.00 N ATOM 599 CA PRO A 43 8.618 -20.891 -1.726 1.00 0.00 C ATOM 600 C PRO A 43 7.884 -20.861 -3.062 1.00 0.00 C ATOM 601 O PRO A 43 7.264 -21.846 -3.463 1.00 0.00 O ATOM 602 CB PRO A 43 9.091 -22.311 -1.407 1.00 0.00 C ATOM 603 CG PRO A 43 8.019 -22.884 -0.546 1.00 0.00 C ATOM 604 CD PRO A 43 7.476 -21.735 0.257 1.00 0.00 C ATOM 0 HA PRO A 43 9.429 -20.170 -1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.224 -22.897 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.051 -22.302 -0.890 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.236 -23.342 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.416 -23.663 0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.412 -21.854 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.976 -21.647 1.221 1.00 0.00 H new ATOM 612 N SER A 44 7.959 -19.725 -3.748 1.00 0.00 N ATOM 613 CA SER A 44 7.299 -19.566 -5.038 1.00 0.00 C ATOM 614 C SER A 44 8.159 -20.136 -6.162 1.00 0.00 C ATOM 615 O SER A 44 8.892 -19.405 -6.829 1.00 0.00 O ATOM 616 CB SER A 44 7.004 -18.089 -5.305 1.00 0.00 C ATOM 617 OG SER A 44 6.695 -17.869 -6.671 1.00 0.00 O ATOM 0 H SER A 44 8.470 -18.901 -3.432 1.00 0.00 H new ATOM 0 HA SER A 44 6.359 -20.117 -5.008 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.170 -17.763 -4.683 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.867 -17.486 -5.022 1.00 0.00 H new ATOM 0 HG SER A 44 7.506 -17.975 -7.211 1.00 0.00 H new ATOM 623 N SER A 45 8.063 -21.446 -6.366 1.00 0.00 N ATOM 624 CA SER A 45 8.835 -22.116 -7.406 1.00 0.00 C ATOM 625 C SER A 45 8.566 -21.489 -8.771 1.00 0.00 C ATOM 626 O SER A 45 7.477 -20.976 -9.028 1.00 0.00 O ATOM 627 CB SER A 45 8.495 -23.607 -7.442 1.00 0.00 C ATOM 628 OG SER A 45 9.439 -24.327 -8.216 1.00 0.00 O ATOM 0 H SER A 45 7.458 -22.064 -5.825 1.00 0.00 H new ATOM 0 HA SER A 45 9.893 -21.997 -7.172 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.475 -24.003 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.497 -23.746 -7.858 1.00 0.00 H new ATOM 0 HG SER A 45 9.200 -25.277 -8.222 1.00 0.00 H new ATOM 634 N GLY A 46 9.568 -21.534 -9.644 1.00 0.00 N ATOM 635 CA GLY A 46 9.421 -20.967 -10.972 1.00 0.00 C ATOM 636 C GLY A 46 10.284 -21.670 -12.001 1.00 0.00 C ATOM 637 O GLY A 46 9.877 -22.710 -12.515 1.00 0.00 O ATOM 0 H GLY A 46 10.479 -21.953 -9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.376 -21.028 -11.276 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.684 -19.910 -10.943 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.942 0.870 0.610 1.00 0.00 ZN