USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -137:sc= 0.0466 (180deg=-0.122) USER MOD Single : A 10 SER OG : rot -48:sc= -0.347! USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 22 LYS NZ :NH3+ -113:sc= -0.0005 (180deg=-0.778) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -6.09! C(o=-6.1!,f=-3.1!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -70:sc= -6.11! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -5.09! K(o=-5.1!,f=-0.98) USER MOD Single : A 63 SER OG : rot 180:sc= 0.00769 USER MOD Single : A 69 ASN : amide:sc= -2.45! C(o=-2.4!,f=-6.2!) USER MOD Single : A 72 HIS : no HD1:sc= -13.4! C(o=-13!,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.627 2.350 12.207 1.00 0.00 N ATOM 2 CA GLU A 1 -0.655 3.440 11.196 1.00 0.00 C ATOM 3 C GLU A 1 -1.343 2.986 9.913 1.00 0.00 C ATOM 4 O GLU A 1 -1.665 1.808 9.753 1.00 0.00 O ATOM 5 CB GLU A 1 0.784 3.868 10.900 1.00 0.00 C ATOM 6 CG GLU A 1 1.552 4.310 12.135 1.00 0.00 C ATOM 7 CD GLU A 1 2.515 5.446 11.849 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.321 5.317 10.903 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.464 6.463 12.572 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.866 2.737 13.142 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.319 1.618 11.948 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.324 1.931 12.239 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.224 4.281 11.593 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.312 3.038 10.431 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.770 4.685 10.179 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.846 4.622 12.904 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.106 3.462 12.536 1.00 0.00 H new ATOM 18 N ALA A 2 -1.567 3.927 9.001 1.00 0.00 N ATOM 19 CA ALA A 2 -2.218 3.623 7.733 1.00 0.00 C ATOM 20 C ALA A 2 -1.567 4.387 6.585 1.00 0.00 C ATOM 21 O ALA A 2 -0.631 5.159 6.793 1.00 0.00 O ATOM 22 CB ALA A 2 -3.702 3.947 7.813 1.00 0.00 C ATOM 0 H ALA A 2 -1.307 4.906 9.117 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.100 2.557 7.537 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.177 3.716 6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.162 3.352 8.602 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.832 5.006 8.035 1.00 0.00 H new ATOM 28 N GLY A 3 -2.068 4.167 5.374 1.00 0.00 N ATOM 29 CA GLY A 3 -1.522 4.844 4.212 1.00 0.00 C ATOM 30 C GLY A 3 -1.811 6.335 4.224 1.00 0.00 C ATOM 31 O GLY A 3 -1.335 7.051 5.106 1.00 0.00 O ATOM 0 H GLY A 3 -2.842 3.532 5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.444 4.686 4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.940 4.403 3.307 1.00 0.00 H new ATOM 35 N GLU A 4 -2.592 6.812 3.252 1.00 0.00 N ATOM 36 CA GLU A 4 -2.930 8.231 3.179 1.00 0.00 C ATOM 37 C GLU A 4 -1.684 9.077 2.936 1.00 0.00 C ATOM 38 O GLU A 4 -1.545 9.706 1.887 1.00 0.00 O ATOM 39 CB GLU A 4 -3.622 8.680 4.468 1.00 0.00 C ATOM 40 CG GLU A 4 -4.827 7.831 4.838 1.00 0.00 C ATOM 41 CD GLU A 4 -6.117 8.627 4.857 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.047 9.870 4.957 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.198 8.007 4.771 1.00 0.00 O ATOM 0 H GLU A 4 -2.998 6.240 2.511 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.612 8.372 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.902 8.651 5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.938 9.717 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.921 7.011 4.127 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.665 7.385 5.819 1.00 0.00 H new ATOM 50 N GLU A 5 -0.780 9.086 3.911 1.00 0.00 N ATOM 51 CA GLU A 5 0.455 9.853 3.800 1.00 0.00 C ATOM 52 C GLU A 5 1.378 9.234 2.757 1.00 0.00 C ATOM 53 O GLU A 5 0.922 8.530 1.856 1.00 0.00 O ATOM 54 CB GLU A 5 1.165 9.921 5.154 1.00 0.00 C ATOM 55 CG GLU A 5 0.249 10.308 6.304 1.00 0.00 C ATOM 56 CD GLU A 5 -0.004 11.801 6.369 1.00 0.00 C ATOM 57 OE1 GLU A 5 0.061 12.461 5.311 1.00 0.00 O ATOM 58 OE2 GLU A 5 -0.269 12.310 7.479 1.00 0.00 O ATOM 0 H GLU A 5 -0.880 8.571 4.786 1.00 0.00 H new ATOM 0 HA GLU A 5 0.201 10.865 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.613 8.951 5.369 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.980 10.642 5.091 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.702 9.786 6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.691 9.977 7.244 1.00 0.00 H new ATOM 65 N CYS A 6 2.675 9.499 2.880 1.00 0.00 N ATOM 66 CA CYS A 6 3.647 8.962 1.936 1.00 0.00 C ATOM 67 C CYS A 6 3.285 9.381 0.516 1.00 0.00 C ATOM 68 O CYS A 6 2.126 9.677 0.229 1.00 0.00 O ATOM 69 CB CYS A 6 3.697 7.436 2.047 1.00 0.00 C ATOM 70 SG CYS A 6 4.425 6.595 0.603 1.00 0.00 S ATOM 0 H CYS A 6 3.074 10.078 3.619 1.00 0.00 H new ATOM 0 HA CYS A 6 4.633 9.362 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.270 7.168 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.684 7.062 2.197 1.00 0.00 H new ATOM 75 N ASP A 7 4.275 9.418 -0.369 1.00 0.00 N ATOM 76 CA ASP A 7 4.032 9.816 -1.752 1.00 0.00 C ATOM 77 C ASP A 7 5.157 9.359 -2.673 1.00 0.00 C ATOM 78 O ASP A 7 5.673 10.145 -3.468 1.00 0.00 O ATOM 79 CB ASP A 7 3.875 11.335 -1.845 1.00 0.00 C ATOM 80 CG ASP A 7 2.752 11.857 -0.972 1.00 0.00 C ATOM 81 OD1 ASP A 7 2.963 11.986 0.252 1.00 0.00 O ATOM 82 OD2 ASP A 7 1.661 12.137 -1.512 1.00 0.00 O ATOM 0 H ASP A 7 5.244 9.180 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 7 3.110 9.333 -2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.810 11.812 -1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.685 11.615 -2.881 1.00 0.00 H new ATOM 87 N CYS A 8 5.530 8.088 -2.575 1.00 0.00 N ATOM 88 CA CYS A 8 6.587 7.551 -3.420 1.00 0.00 C ATOM 89 C CYS A 8 6.042 6.502 -4.394 1.00 0.00 C ATOM 90 O CYS A 8 6.802 5.926 -5.170 1.00 0.00 O ATOM 91 CB CYS A 8 7.695 6.908 -2.590 1.00 0.00 C ATOM 92 SG CYS A 8 8.878 8.047 -1.798 1.00 0.00 S ATOM 0 H CYS A 8 5.120 7.417 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 8 6.994 8.394 -3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.231 6.302 -1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.253 6.228 -3.234 1.00 0.00 H new ATOM 97 N GLY A 9 4.733 6.246 -4.349 1.00 0.00 N ATOM 98 CA GLY A 9 4.150 5.259 -5.249 1.00 0.00 C ATOM 99 C GLY A 9 2.897 4.591 -4.700 1.00 0.00 C ATOM 100 O GLY A 9 2.131 5.208 -3.959 1.00 0.00 O ATOM 0 H GLY A 9 4.074 6.697 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.908 5.742 -6.195 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.895 4.493 -5.464 1.00 0.00 H new ATOM 104 N SER A 10 2.681 3.327 -5.082 1.00 0.00 N ATOM 105 CA SER A 10 1.510 2.576 -4.645 1.00 0.00 C ATOM 106 C SER A 10 1.685 1.099 -5.018 1.00 0.00 C ATOM 107 O SER A 10 2.815 0.653 -5.212 1.00 0.00 O ATOM 108 CB SER A 10 0.257 3.183 -5.287 1.00 0.00 C ATOM 109 OG SER A 10 0.348 4.596 -5.334 1.00 0.00 O ATOM 0 H SER A 10 3.307 2.806 -5.695 1.00 0.00 H new ATOM 0 HA SER A 10 1.397 2.635 -3.562 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.133 2.789 -6.296 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.626 2.890 -4.719 1.00 0.00 H new ATOM 0 HG SER A 10 0.627 4.935 -4.458 1.00 0.00 H new ATOM 115 N PRO A 11 0.601 0.297 -5.121 1.00 0.00 N ATOM 116 CA PRO A 11 0.736 -1.116 -5.466 1.00 0.00 C ATOM 117 C PRO A 11 1.598 -1.310 -6.701 1.00 0.00 C ATOM 118 O PRO A 11 1.151 -1.113 -7.831 1.00 0.00 O ATOM 119 CB PRO A 11 -0.698 -1.575 -5.717 1.00 0.00 C ATOM 120 CG PRO A 11 -1.535 -0.641 -4.916 1.00 0.00 C ATOM 121 CD PRO A 11 -0.807 0.677 -4.913 1.00 0.00 C ATOM 0 HA PRO A 11 1.228 -1.688 -4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.951 -1.525 -6.776 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.845 -2.608 -5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.528 -0.536 -5.353 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.671 -1.013 -3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.166 1.335 -5.705 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.944 1.208 -3.971 1.00 0.00 H new ATOM 129 N GLY A 12 2.850 -1.665 -6.464 1.00 0.00 N ATOM 130 CA GLY A 12 3.796 -1.850 -7.547 1.00 0.00 C ATOM 131 C GLY A 12 4.944 -0.885 -7.393 1.00 0.00 C ATOM 132 O GLY A 12 6.077 -1.162 -7.788 1.00 0.00 O ATOM 0 H GLY A 12 3.232 -1.830 -5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.168 -2.875 -7.546 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.301 -1.691 -8.505 1.00 0.00 H new ATOM 136 N ASN A 13 4.632 0.245 -6.773 1.00 0.00 N ATOM 137 CA ASN A 13 5.606 1.282 -6.494 1.00 0.00 C ATOM 138 C ASN A 13 5.579 1.586 -5.001 1.00 0.00 C ATOM 139 O ASN A 13 5.405 2.728 -4.584 1.00 0.00 O ATOM 140 CB ASN A 13 5.301 2.546 -7.303 1.00 0.00 C ATOM 141 CG ASN A 13 5.764 2.437 -8.743 1.00 0.00 C ATOM 142 OD1 ASN A 13 6.817 2.958 -9.110 1.00 0.00 O ATOM 143 ND2 ASN A 13 4.976 1.757 -9.569 1.00 0.00 N ATOM 0 H ASN A 13 3.690 0.466 -6.449 1.00 0.00 H new ATOM 0 HA ASN A 13 6.598 0.936 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.228 2.737 -7.283 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.786 3.401 -6.832 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.236 1.651 -10.550 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.112 1.341 -9.222 1.00 0.00 H new ATOM 150 N PRO A 14 5.761 0.545 -4.178 1.00 0.00 N ATOM 151 CA PRO A 14 5.770 0.645 -2.723 1.00 0.00 C ATOM 152 C PRO A 14 6.463 1.896 -2.238 1.00 0.00 C ATOM 153 O PRO A 14 7.618 2.122 -2.583 1.00 0.00 O ATOM 154 CB PRO A 14 6.575 -0.601 -2.296 1.00 0.00 C ATOM 155 CG PRO A 14 7.027 -1.229 -3.571 1.00 0.00 C ATOM 156 CD PRO A 14 5.998 -0.830 -4.580 1.00 0.00 C ATOM 0 HA PRO A 14 4.763 0.694 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.424 -0.326 -1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.959 -1.288 -1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.018 -0.876 -3.856 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.090 -2.313 -3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.367 -0.906 -5.603 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.098 -1.442 -4.520 1.00 0.00 H new ATOM 164 N CYS A 15 5.752 2.684 -1.422 1.00 0.00 N ATOM 165 CA CYS A 15 6.287 3.917 -0.842 1.00 0.00 C ATOM 166 C CYS A 15 7.787 4.025 -1.041 1.00 0.00 C ATOM 167 O CYS A 15 8.558 3.779 -0.117 1.00 0.00 O ATOM 168 CB CYS A 15 5.987 3.973 0.656 1.00 0.00 C ATOM 169 SG CYS A 15 6.050 5.651 1.371 1.00 0.00 S ATOM 0 H CYS A 15 4.791 2.483 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 15 5.803 4.749 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.997 3.552 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.701 3.339 1.182 1.00 0.00 H new ATOM 174 N CYS A 16 8.186 4.391 -2.249 1.00 0.00 N ATOM 175 CA CYS A 16 9.591 4.546 -2.582 1.00 0.00 C ATOM 176 C CYS A 16 10.256 3.204 -2.847 1.00 0.00 C ATOM 177 O CYS A 16 9.899 2.190 -2.252 1.00 0.00 O ATOM 178 CB CYS A 16 10.312 5.323 -1.476 1.00 0.00 C ATOM 179 SG CYS A 16 10.670 7.068 -1.907 1.00 0.00 S ATOM 0 H CYS A 16 7.549 4.588 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 16 9.662 5.119 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.703 5.300 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.249 4.817 -1.242 1.00 0.00 H new ATOM 184 N ASP A 17 11.214 3.206 -3.769 1.00 0.00 N ATOM 185 CA ASP A 17 11.921 1.990 -4.143 1.00 0.00 C ATOM 186 C ASP A 17 13.195 2.311 -4.922 1.00 0.00 C ATOM 187 O ASP A 17 14.237 1.689 -4.710 1.00 0.00 O ATOM 188 CB ASP A 17 11.004 1.094 -4.976 1.00 0.00 C ATOM 189 CG ASP A 17 10.153 1.885 -5.950 1.00 0.00 C ATOM 190 OD1 ASP A 17 10.445 3.081 -6.161 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.194 1.307 -6.504 1.00 0.00 O ATOM 0 H ASP A 17 11.518 4.040 -4.271 1.00 0.00 H new ATOM 0 HA ASP A 17 12.208 1.465 -3.232 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.608 0.373 -5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.355 0.524 -4.311 1.00 0.00 H new ATOM 196 N ALA A 18 13.102 3.278 -5.835 1.00 0.00 N ATOM 197 CA ALA A 18 14.244 3.688 -6.650 1.00 0.00 C ATOM 198 C ALA A 18 14.483 2.736 -7.819 1.00 0.00 C ATOM 199 O ALA A 18 14.928 3.151 -8.889 1.00 0.00 O ATOM 200 CB ALA A 18 15.495 3.789 -5.790 1.00 0.00 C ATOM 0 H ALA A 18 12.243 3.793 -6.029 1.00 0.00 H new ATOM 0 HA ALA A 18 14.013 4.668 -7.068 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.338 4.095 -6.409 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.337 4.526 -5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.708 2.819 -5.342 1.00 0.00 H new ATOM 206 N ALA A 19 14.198 1.459 -7.605 1.00 0.00 N ATOM 207 CA ALA A 19 14.392 0.449 -8.632 1.00 0.00 C ATOM 208 C ALA A 19 13.774 -0.886 -8.221 1.00 0.00 C ATOM 209 O ALA A 19 13.338 -1.663 -9.070 1.00 0.00 O ATOM 210 CB ALA A 19 15.874 0.283 -8.917 1.00 0.00 C ATOM 0 H ALA A 19 13.830 1.098 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 19 13.888 0.781 -9.539 1.00 0.00 H new ATOM 0 HB1 ALA A 19 16.014 -0.475 -9.687 1.00 0.00 H new ATOM 0 HB2 ALA A 19 16.287 1.231 -9.262 1.00 0.00 H new ATOM 0 HB3 ALA A 19 16.387 -0.026 -8.006 1.00 0.00 H new ATOM 216 N THR A 20 13.731 -1.146 -6.914 1.00 0.00 N ATOM 217 CA THR A 20 13.159 -2.380 -6.400 1.00 0.00 C ATOM 218 C THR A 20 12.150 -2.060 -5.309 1.00 0.00 C ATOM 219 O THR A 20 12.384 -1.178 -4.483 1.00 0.00 O ATOM 220 CB THR A 20 14.258 -3.294 -5.853 1.00 0.00 C ATOM 221 OG1 THR A 20 13.867 -3.862 -4.615 1.00 0.00 O ATOM 222 CG2 THR A 20 15.578 -2.584 -5.636 1.00 0.00 C ATOM 0 H THR A 20 14.087 -0.515 -6.196 1.00 0.00 H new ATOM 0 HA THR A 20 12.654 -2.901 -7.214 1.00 0.00 H new ATOM 0 HB THR A 20 14.399 -4.062 -6.614 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.582 -4.444 -4.282 1.00 0.00 H new ATOM 0 HG21 THR A 20 16.312 -3.290 -5.247 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.932 -2.177 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 20 15.442 -1.773 -4.921 1.00 0.00 H new ATOM 230 N CYS A 21 11.024 -2.764 -5.319 1.00 0.00 N ATOM 231 CA CYS A 21 9.973 -2.537 -4.340 1.00 0.00 C ATOM 232 C CYS A 21 10.540 -2.122 -2.976 1.00 0.00 C ATOM 233 O CYS A 21 9.895 -1.386 -2.229 1.00 0.00 O ATOM 234 CB CYS A 21 9.101 -3.791 -4.206 1.00 0.00 C ATOM 235 SG CYS A 21 8.202 -4.241 -5.728 1.00 0.00 S ATOM 0 H CYS A 21 10.817 -3.498 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 21 9.358 -1.711 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.732 -4.629 -3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.380 -3.635 -3.404 1.00 0.00 H new ATOM 240 N LYS A 22 11.744 -2.593 -2.658 1.00 0.00 N ATOM 241 CA LYS A 22 12.390 -2.264 -1.387 1.00 0.00 C ATOM 242 C LYS A 22 12.882 -0.818 -1.357 1.00 0.00 C ATOM 243 O LYS A 22 13.473 -0.330 -2.320 1.00 0.00 O ATOM 244 CB LYS A 22 13.563 -3.215 -1.140 1.00 0.00 C ATOM 245 CG LYS A 22 14.254 -3.004 0.198 1.00 0.00 C ATOM 246 CD LYS A 22 15.330 -4.051 0.439 1.00 0.00 C ATOM 247 CE LYS A 22 16.608 -3.722 -0.317 1.00 0.00 C ATOM 248 NZ LYS A 22 16.652 -4.382 -1.651 1.00 0.00 N ATOM 0 H LYS A 22 12.293 -3.204 -3.263 1.00 0.00 H new ATOM 0 HA LYS A 22 11.647 -2.379 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.203 -4.242 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.294 -3.091 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.699 -2.010 0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.517 -3.046 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.544 -4.116 1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.963 -5.029 0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.687 -2.642 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 22 17.469 -4.037 0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.408 -5.096 -1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.739 -4.842 -1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.840 -3.669 -2.385 1.00 0.00 H new ATOM 262 N LEU A 23 12.636 -0.141 -0.234 1.00 0.00 N ATOM 263 CA LEU A 23 13.053 1.247 -0.058 1.00 0.00 C ATOM 264 C LEU A 23 13.941 1.404 1.173 1.00 0.00 C ATOM 265 O LEU A 23 14.186 0.443 1.902 1.00 0.00 O ATOM 266 CB LEU A 23 11.832 2.155 0.068 1.00 0.00 C ATOM 267 CG LEU A 23 10.674 1.578 0.881 1.00 0.00 C ATOM 268 CD1 LEU A 23 10.000 2.673 1.694 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.678 0.891 -0.041 1.00 0.00 C ATOM 0 H LEU A 23 12.147 -0.536 0.570 1.00 0.00 H new ATOM 0 HA LEU A 23 13.629 1.537 -0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.143 3.094 0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.470 2.392 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 23 11.065 0.835 1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.177 2.246 2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.725 3.119 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.614 3.440 1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.857 0.484 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.287 1.614 -0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.176 0.083 -0.577 1.00 0.00 H new ATOM 281 N ARG A 24 14.419 2.625 1.396 1.00 0.00 N ATOM 282 CA ARG A 24 15.283 2.916 2.536 1.00 0.00 C ATOM 283 C ARG A 24 14.552 2.688 3.855 1.00 0.00 C ATOM 284 O ARG A 24 15.165 2.681 4.923 1.00 0.00 O ATOM 285 CB ARG A 24 15.787 4.360 2.466 1.00 0.00 C ATOM 286 CG ARG A 24 16.914 4.568 1.467 1.00 0.00 C ATOM 287 CD ARG A 24 18.195 5.011 2.157 1.00 0.00 C ATOM 288 NE ARG A 24 18.770 3.948 2.977 1.00 0.00 N ATOM 289 CZ ARG A 24 20.056 3.888 3.310 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.896 4.825 2.890 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.503 2.892 4.062 1.00 0.00 N ATOM 0 H ARG A 24 14.222 3.430 0.801 1.00 0.00 H new ATOM 0 HA ARG A 24 16.133 2.235 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 24 14.955 5.013 2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.130 4.664 3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.095 3.641 0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.617 5.317 0.733 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.921 5.324 1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.988 5.880 2.782 1.00 0.00 H new ATOM 0 HE ARG A 24 18.151 3.211 3.313 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.556 5.593 2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.882 4.778 3.146 1.00 0.00 H new ATOM 0 HH21 ARG A 24 19.860 2.170 4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.490 2.848 4.316 1.00 0.00 H new ATOM 305 N GLN A 25 13.240 2.502 3.775 1.00 0.00 N ATOM 306 CA GLN A 25 12.427 2.273 4.966 1.00 0.00 C ATOM 307 C GLN A 25 11.494 1.079 4.773 1.00 0.00 C ATOM 308 O GLN A 25 11.922 -0.072 4.863 1.00 0.00 O ATOM 309 CB GLN A 25 11.627 3.531 5.317 1.00 0.00 C ATOM 310 CG GLN A 25 12.390 4.515 6.190 1.00 0.00 C ATOM 311 CD GLN A 25 12.205 5.952 5.743 1.00 0.00 C ATOM 312 OE1 GLN A 25 12.911 6.434 4.857 1.00 0.00 O ATOM 313 NE2 GLN A 25 11.252 6.645 6.355 1.00 0.00 N ATOM 0 H GLN A 25 12.716 2.505 2.900 1.00 0.00 H new ATOM 0 HA GLN A 25 13.097 2.044 5.795 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.330 4.031 4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.711 3.237 5.830 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.057 4.413 7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.451 4.266 6.171 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.690 6.206 7.084 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.082 7.617 6.096 1.00 0.00 H new ATOM 322 N GLY A 26 10.223 1.356 4.511 1.00 0.00 N ATOM 323 CA GLY A 26 9.260 0.288 4.314 1.00 0.00 C ATOM 324 C GLY A 26 7.918 0.793 3.819 1.00 0.00 C ATOM 325 O GLY A 26 7.155 1.398 4.571 1.00 0.00 O ATOM 0 H GLY A 26 9.842 2.299 4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.660 -0.429 3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.118 -0.246 5.254 1.00 0.00 H new ATOM 329 N ALA A 27 7.642 0.549 2.544 1.00 0.00 N ATOM 330 CA ALA A 27 6.400 0.979 1.916 1.00 0.00 C ATOM 331 C ALA A 27 5.218 0.057 2.250 1.00 0.00 C ATOM 332 O ALA A 27 4.371 -0.200 1.396 1.00 0.00 O ATOM 333 CB ALA A 27 6.607 1.032 0.413 1.00 0.00 C ATOM 0 H ALA A 27 8.272 0.048 1.917 1.00 0.00 H new ATOM 0 HA ALA A 27 6.149 1.965 2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.684 1.353 -0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.403 1.739 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.882 0.042 0.049 1.00 0.00 H new ATOM 339 N GLN A 28 5.165 -0.442 3.482 1.00 0.00 N ATOM 340 CA GLN A 28 4.090 -1.341 3.905 1.00 0.00 C ATOM 341 C GLN A 28 2.726 -0.653 3.952 1.00 0.00 C ATOM 342 O GLN A 28 2.341 -0.092 4.978 1.00 0.00 O ATOM 343 CB GLN A 28 4.390 -1.912 5.284 1.00 0.00 C ATOM 344 CG GLN A 28 5.868 -2.046 5.576 1.00 0.00 C ATOM 345 CD GLN A 28 6.444 -0.844 6.307 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.500 -0.936 6.932 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.756 0.293 6.235 1.00 0.00 N ATOM 0 H GLN A 28 5.854 -0.240 4.207 1.00 0.00 H new ATOM 0 HA GLN A 28 4.045 -2.135 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.936 -1.272 6.040 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.921 -2.892 5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.034 -2.941 6.175 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.406 -2.185 4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.884 0.329 5.707 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.100 1.128 6.708 1.00 0.00 H new ATOM 356 N CYS A 29 1.992 -0.715 2.849 1.00 0.00 N ATOM 357 CA CYS A 29 0.662 -0.116 2.775 1.00 0.00 C ATOM 358 C CYS A 29 0.729 1.372 3.066 1.00 0.00 C ATOM 359 O CYS A 29 -0.072 1.902 3.836 1.00 0.00 O ATOM 360 CB CYS A 29 -0.297 -0.785 3.767 1.00 0.00 C ATOM 361 SG CYS A 29 -0.644 -2.543 3.425 1.00 0.00 S ATOM 0 H CYS A 29 2.294 -1.175 1.990 1.00 0.00 H new ATOM 0 HA CYS A 29 0.287 -0.269 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.122 -0.700 4.770 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.239 -0.236 3.767 1.00 0.00 H new ATOM 366 N ALA A 30 1.683 2.042 2.443 1.00 0.00 N ATOM 367 CA ALA A 30 1.841 3.476 2.639 1.00 0.00 C ATOM 368 C ALA A 30 0.832 4.230 1.780 1.00 0.00 C ATOM 369 O ALA A 30 -0.327 3.822 1.696 1.00 0.00 O ATOM 370 CB ALA A 30 3.262 3.903 2.319 1.00 0.00 C ATOM 0 H ALA A 30 2.356 1.622 1.802 1.00 0.00 H new ATOM 0 HA ALA A 30 1.650 3.717 3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.362 4.978 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.956 3.378 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.490 3.661 1.281 1.00 0.00 H new ATOM 376 N GLU A 31 1.261 5.307 1.109 1.00 0.00 N ATOM 377 CA GLU A 31 0.352 6.045 0.237 1.00 0.00 C ATOM 378 C GLU A 31 -0.474 5.037 -0.542 1.00 0.00 C ATOM 379 O GLU A 31 -1.639 5.263 -0.868 1.00 0.00 O ATOM 380 CB GLU A 31 1.132 6.942 -0.727 1.00 0.00 C ATOM 381 CG GLU A 31 0.246 7.691 -1.710 1.00 0.00 C ATOM 382 CD GLU A 31 0.323 9.195 -1.537 1.00 0.00 C ATOM 383 OE1 GLU A 31 -0.206 9.705 -0.527 1.00 0.00 O ATOM 384 OE2 GLU A 31 0.913 9.864 -2.412 1.00 0.00 O ATOM 0 H GLU A 31 2.211 5.677 1.154 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.294 6.686 0.837 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.712 7.663 -0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.843 6.332 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.538 7.431 -2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.787 7.367 -1.582 1.00 0.00 H new ATOM 391 N GLY A 32 0.162 3.900 -0.794 1.00 0.00 N ATOM 392 CA GLY A 32 -0.468 2.806 -1.488 1.00 0.00 C ATOM 393 C GLY A 32 0.178 1.494 -1.101 1.00 0.00 C ATOM 394 O GLY A 32 1.099 1.474 -0.285 1.00 0.00 O ATOM 0 H GLY A 32 1.128 3.719 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.531 2.780 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.387 2.955 -2.565 1.00 0.00 H new ATOM 398 N LEU A 33 -0.308 0.395 -1.651 1.00 0.00 N ATOM 399 CA LEU A 33 0.236 -0.912 -1.310 1.00 0.00 C ATOM 400 C LEU A 33 1.685 -1.090 -1.782 1.00 0.00 C ATOM 401 O LEU A 33 2.140 -0.424 -2.712 1.00 0.00 O ATOM 402 CB LEU A 33 -0.653 -2.018 -1.877 1.00 0.00 C ATOM 403 CG LEU A 33 -0.796 -3.257 -0.992 1.00 0.00 C ATOM 404 CD1 LEU A 33 0.222 -4.303 -1.391 1.00 0.00 C ATOM 405 CD2 LEU A 33 -0.634 -2.899 0.476 1.00 0.00 C ATOM 0 H LEU A 33 -1.070 0.378 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 33 0.249 -0.981 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.645 -1.606 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.252 -2.325 -2.843 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.797 -3.664 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.111 -5.181 -0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.063 -4.587 -2.431 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.226 -3.896 -1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.740 -3.798 1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.353 -2.466 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.399 -2.176 0.761 1.00 0.00 H new ATOM 417 N CYS A 34 2.399 -1.997 -1.107 1.00 0.00 N ATOM 418 CA CYS A 34 3.801 -2.295 -1.405 1.00 0.00 C ATOM 419 C CYS A 34 3.945 -3.663 -2.064 1.00 0.00 C ATOM 420 O CYS A 34 3.016 -4.466 -2.070 1.00 0.00 O ATOM 421 CB CYS A 34 4.623 -2.259 -0.093 1.00 0.00 C ATOM 422 SG CYS A 34 5.686 -3.722 0.228 1.00 0.00 S ATOM 0 H CYS A 34 2.018 -2.546 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 34 4.174 -1.543 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.255 -1.371 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.932 -2.145 0.743 1.00 0.00 H new ATOM 427 N CYS A 35 5.135 -3.936 -2.580 1.00 0.00 N ATOM 428 CA CYS A 35 5.410 -5.228 -3.191 1.00 0.00 C ATOM 429 C CYS A 35 6.704 -5.832 -2.646 1.00 0.00 C ATOM 430 O CYS A 35 7.007 -6.999 -2.895 1.00 0.00 O ATOM 431 CB CYS A 35 5.478 -5.139 -4.721 1.00 0.00 C ATOM 432 SG CYS A 35 6.294 -3.649 -5.370 1.00 0.00 S ATOM 0 H CYS A 35 5.920 -3.285 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 35 4.577 -5.881 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.004 -6.016 -5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.464 -5.181 -5.118 1.00 0.00 H new ATOM 437 N ASP A 36 7.460 -5.034 -1.897 1.00 0.00 N ATOM 438 CA ASP A 36 8.713 -5.487 -1.311 1.00 0.00 C ATOM 439 C ASP A 36 8.491 -5.985 0.113 1.00 0.00 C ATOM 440 O ASP A 36 7.419 -5.796 0.696 1.00 0.00 O ATOM 441 CB ASP A 36 9.740 -4.342 -1.311 1.00 0.00 C ATOM 442 CG ASP A 36 10.771 -4.461 -0.202 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.642 -5.352 -0.294 1.00 0.00 O ATOM 444 OD2 ASP A 36 10.706 -3.665 0.758 1.00 0.00 O ATOM 0 H ASP A 36 7.223 -4.066 -1.682 1.00 0.00 H new ATOM 0 HA ASP A 36 9.096 -6.312 -1.912 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.252 -4.322 -2.273 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.215 -3.392 -1.209 1.00 0.00 H new ATOM 449 N GLN A 37 9.523 -6.600 0.674 1.00 0.00 N ATOM 450 CA GLN A 37 9.465 -7.107 2.031 1.00 0.00 C ATOM 451 C GLN A 37 8.801 -6.101 2.970 1.00 0.00 C ATOM 452 O GLN A 37 8.329 -6.491 4.037 1.00 0.00 O ATOM 453 CB GLN A 37 10.871 -7.438 2.535 1.00 0.00 C ATOM 454 CG GLN A 37 11.567 -8.522 1.729 1.00 0.00 C ATOM 455 CD GLN A 37 11.792 -9.790 2.529 1.00 0.00 C ATOM 456 OE1 GLN A 37 10.901 -10.257 3.238 1.00 0.00 O ATOM 457 NE2 GLN A 37 12.989 -10.356 2.417 1.00 0.00 N ATOM 0 H GLN A 37 10.414 -6.759 0.204 1.00 0.00 H new ATOM 0 HA GLN A 37 8.863 -8.016 2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.478 -6.533 2.512 1.00 0.00 H new ATOM 0 HB3 GLN A 37 10.810 -7.754 3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.969 -8.754 0.847 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.526 -8.146 1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.698 -9.934 1.817 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.198 -11.212 2.931 1.00 0.00 H new ATOM 466 N CYS A 38 8.777 -4.808 2.575 1.00 0.00 N ATOM 467 CA CYS A 38 8.170 -3.749 3.398 1.00 0.00 C ATOM 468 C CYS A 38 7.232 -4.345 4.435 1.00 0.00 C ATOM 469 O CYS A 38 7.451 -4.192 5.633 1.00 0.00 O ATOM 470 CB CYS A 38 7.400 -2.723 2.540 1.00 0.00 C ATOM 471 SG CYS A 38 7.508 -2.974 0.736 1.00 0.00 S ATOM 0 H CYS A 38 9.171 -4.478 1.694 1.00 0.00 H new ATOM 0 HA CYS A 38 8.987 -3.231 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.350 -2.747 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.773 -1.726 2.774 1.00 0.00 H new ATOM 476 N ARG A 39 6.210 -5.042 3.936 1.00 0.00 N ATOM 477 CA ARG A 39 5.199 -5.709 4.769 1.00 0.00 C ATOM 478 C ARG A 39 3.847 -5.052 4.562 1.00 0.00 C ATOM 479 O ARG A 39 3.706 -4.171 3.715 1.00 0.00 O ATOM 480 CB ARG A 39 5.558 -5.703 6.259 1.00 0.00 C ATOM 481 CG ARG A 39 6.812 -6.496 6.590 1.00 0.00 C ATOM 482 CD ARG A 39 6.542 -7.533 7.668 1.00 0.00 C ATOM 483 NE ARG A 39 5.921 -6.942 8.850 1.00 0.00 N ATOM 484 CZ ARG A 39 5.502 -7.650 9.894 1.00 0.00 C ATOM 485 NH1 ARG A 39 5.637 -8.969 9.901 1.00 0.00 N ATOM 486 NH2 ARG A 39 4.947 -7.039 10.932 1.00 0.00 N ATOM 0 H ARG A 39 6.056 -5.162 2.935 1.00 0.00 H new ATOM 0 HA ARG A 39 5.163 -6.752 4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.694 -4.672 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.721 -6.110 6.827 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.180 -6.990 5.691 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.597 -5.817 6.924 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.893 -8.312 7.268 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.478 -8.014 7.952 1.00 0.00 H new ATOM 0 HE ARG A 39 5.802 -5.929 8.876 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.063 -9.442 9.104 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.315 -9.510 10.703 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.841 -6.025 10.930 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.626 -7.584 11.732 1.00 0.00 H new ATOM 500 N PHE A 40 2.843 -5.490 5.316 1.00 0.00 N ATOM 501 CA PHE A 40 1.502 -4.936 5.169 1.00 0.00 C ATOM 502 C PHE A 40 0.663 -5.154 6.423 1.00 0.00 C ATOM 503 O PHE A 40 0.395 -6.288 6.823 1.00 0.00 O ATOM 504 CB PHE A 40 0.846 -5.559 3.936 1.00 0.00 C ATOM 505 CG PHE A 40 1.825 -5.679 2.808 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.647 -6.790 2.708 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.976 -4.655 1.889 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.596 -6.878 1.716 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.917 -4.743 0.888 1.00 0.00 C ATOM 510 CZ PHE A 40 3.731 -5.855 0.803 1.00 0.00 C ATOM 0 H PHE A 40 2.930 -6.217 6.026 1.00 0.00 H new ATOM 0 HA PHE A 40 1.571 -3.857 5.033 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.453 -6.544 4.188 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.001 -4.949 3.623 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.541 -7.597 3.418 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.349 -3.778 1.958 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.234 -7.747 1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.018 -3.943 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.473 -5.923 0.021 1.00 0.00 H new ATOM 520 N MET A 41 0.266 -4.042 7.038 1.00 0.00 N ATOM 521 CA MET A 41 -0.535 -4.056 8.259 1.00 0.00 C ATOM 522 C MET A 41 -1.385 -5.315 8.375 1.00 0.00 C ATOM 523 O MET A 41 -1.169 -6.136 9.266 1.00 0.00 O ATOM 524 CB MET A 41 -1.436 -2.822 8.305 1.00 0.00 C ATOM 525 CG MET A 41 -1.219 -1.956 9.535 1.00 0.00 C ATOM 526 SD MET A 41 -2.471 -2.226 10.804 1.00 0.00 S ATOM 527 CE MET A 41 -1.701 -3.523 11.769 1.00 0.00 C ATOM 0 H MET A 41 0.491 -3.105 6.703 1.00 0.00 H new ATOM 0 HA MET A 41 0.156 -4.045 9.102 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.261 -2.221 7.412 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.478 -3.142 8.275 1.00 0.00 H new ATOM 0 HG2 MET A 41 -0.234 -2.164 9.952 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.225 -0.906 9.241 1.00 0.00 H new ATOM 0 HE1 MET A 41 -2.356 -3.800 12.595 1.00 0.00 H new ATOM 0 HE2 MET A 41 -1.527 -4.393 11.136 1.00 0.00 H new ATOM 0 HE3 MET A 41 -0.750 -3.166 12.164 1.00 0.00 H new ATOM 537 N LYS A 42 -2.362 -5.450 7.484 1.00 0.00 N ATOM 538 CA LYS A 42 -3.261 -6.598 7.496 1.00 0.00 C ATOM 539 C LYS A 42 -4.335 -6.422 8.559 1.00 0.00 C ATOM 540 O LYS A 42 -4.226 -6.950 9.665 1.00 0.00 O ATOM 541 CB LYS A 42 -2.490 -7.902 7.733 1.00 0.00 C ATOM 542 CG LYS A 42 -3.344 -9.150 7.571 1.00 0.00 C ATOM 543 CD LYS A 42 -2.898 -9.986 6.381 1.00 0.00 C ATOM 544 CE LYS A 42 -1.663 -10.809 6.708 1.00 0.00 C ATOM 545 NZ LYS A 42 -2.016 -12.186 7.154 1.00 0.00 N ATOM 0 H LYS A 42 -2.551 -4.776 6.742 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.739 -6.659 6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.653 -7.951 7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.068 -7.888 8.738 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.287 -9.750 8.479 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.388 -8.863 7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.708 -10.649 6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.687 -9.332 5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.021 -10.865 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.090 -10.310 7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.147 -12.715 7.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.608 -12.133 8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.540 -12.672 6.399 1.00 0.00 H new ATOM 559 N GLU A 43 -5.374 -5.674 8.208 1.00 0.00 N ATOM 560 CA GLU A 43 -6.479 -5.420 9.122 1.00 0.00 C ATOM 561 C GLU A 43 -7.408 -4.349 8.571 1.00 0.00 C ATOM 562 O GLU A 43 -8.597 -4.314 8.890 1.00 0.00 O ATOM 563 CB GLU A 43 -5.951 -5.003 10.496 1.00 0.00 C ATOM 564 CG GLU A 43 -7.032 -4.502 11.440 1.00 0.00 C ATOM 565 CD GLU A 43 -7.492 -5.568 12.416 1.00 0.00 C ATOM 566 OE1 GLU A 43 -7.745 -6.708 11.973 1.00 0.00 O ATOM 567 OE2 GLU A 43 -7.598 -5.263 13.622 1.00 0.00 O ATOM 0 H GLU A 43 -5.474 -5.232 7.294 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.047 -6.344 9.228 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.446 -5.853 10.955 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.203 -4.220 10.366 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.655 -3.644 11.996 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.886 -4.155 10.858 1.00 0.00 H new ATOM 574 N GLY A 44 -6.856 -3.480 7.743 1.00 0.00 N ATOM 575 CA GLY A 44 -7.632 -2.418 7.154 1.00 0.00 C ATOM 576 C GLY A 44 -6.836 -1.159 7.031 1.00 0.00 C ATOM 577 O GLY A 44 -7.344 -0.061 7.261 1.00 0.00 O ATOM 0 H GLY A 44 -5.874 -3.494 7.467 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.982 -2.726 6.169 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.517 -2.232 7.763 1.00 0.00 H new ATOM 581 N THR A 45 -5.580 -1.317 6.672 1.00 0.00 N ATOM 582 CA THR A 45 -4.710 -0.172 6.526 1.00 0.00 C ATOM 583 C THR A 45 -4.920 0.510 5.177 1.00 0.00 C ATOM 584 O THR A 45 -5.874 1.271 5.014 1.00 0.00 O ATOM 585 CB THR A 45 -3.266 -0.585 6.749 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.039 -0.824 8.126 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.283 0.456 6.292 1.00 0.00 C ATOM 0 H THR A 45 -5.143 -2.218 6.478 1.00 0.00 H new ATOM 0 HA THR A 45 -4.963 0.566 7.287 1.00 0.00 H new ATOM 0 HB THR A 45 -3.111 -1.487 6.158 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.065 0.025 8.614 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.268 0.104 6.477 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.415 0.638 5.225 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.452 1.382 6.842 1.00 0.00 H new ATOM 595 N ILE A 46 -4.048 0.256 4.211 1.00 0.00 N ATOM 596 CA ILE A 46 -4.199 0.884 2.903 1.00 0.00 C ATOM 597 C ILE A 46 -3.592 0.056 1.764 1.00 0.00 C ATOM 598 O ILE A 46 -2.380 0.064 1.553 1.00 0.00 O ATOM 599 CB ILE A 46 -3.606 2.323 2.906 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.737 3.348 2.988 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.737 2.600 1.680 1.00 0.00 C ATOM 602 CD1 ILE A 46 -4.944 3.913 4.377 1.00 0.00 C ATOM 0 H ILE A 46 -3.245 -0.366 4.302 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.271 0.940 2.713 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.962 2.408 3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.525 4.166 2.300 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.663 2.882 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.348 3.617 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.906 1.895 1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.336 2.486 0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.762 4.633 4.359 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.188 3.104 5.066 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.031 4.409 4.708 1.00 0.00 H new ATOM 614 N CYS A 47 -4.459 -0.611 1.002 1.00 0.00 N ATOM 615 CA CYS A 47 -4.027 -1.389 -0.156 1.00 0.00 C ATOM 616 C CYS A 47 -4.302 -0.583 -1.424 1.00 0.00 C ATOM 617 O CYS A 47 -4.277 -1.120 -2.531 1.00 0.00 O ATOM 618 CB CYS A 47 -4.733 -2.752 -0.201 1.00 0.00 C ATOM 619 SG CYS A 47 -6.058 -2.902 -1.446 1.00 0.00 S ATOM 0 H CYS A 47 -5.465 -0.627 1.167 1.00 0.00 H new ATOM 0 HA CYS A 47 -2.958 -1.587 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.987 -3.523 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.156 -2.956 0.783 1.00 0.00 H new ATOM 624 N ARG A 48 -4.569 0.714 -1.225 1.00 0.00 N ATOM 625 CA ARG A 48 -4.867 1.656 -2.307 1.00 0.00 C ATOM 626 C ARG A 48 -4.640 1.054 -3.688 1.00 0.00 C ATOM 627 O ARG A 48 -3.512 0.737 -4.059 1.00 0.00 O ATOM 628 CB ARG A 48 -4.000 2.904 -2.146 1.00 0.00 C ATOM 629 CG ARG A 48 -4.138 3.572 -0.788 1.00 0.00 C ATOM 630 CD ARG A 48 -4.789 4.941 -0.905 1.00 0.00 C ATOM 631 NE ARG A 48 -3.955 5.995 -0.333 1.00 0.00 N ATOM 632 CZ ARG A 48 -4.012 7.267 -0.713 1.00 0.00 C ATOM 633 NH1 ARG A 48 -4.861 7.640 -1.662 1.00 0.00 N ATOM 634 NH2 ARG A 48 -3.223 8.169 -0.145 1.00 0.00 N ATOM 0 H ARG A 48 -4.584 1.141 -0.299 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.924 1.910 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.956 2.633 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.264 3.622 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.733 2.940 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.154 3.673 -0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.983 5.162 -1.955 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.754 4.928 -0.399 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.292 5.740 0.399 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.471 6.950 -2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -4.904 8.617 -1.953 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.570 7.887 0.586 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.269 9.145 -0.439 1.00 0.00 H new ATOM 648 N ARG A 49 -5.723 0.906 -4.446 1.00 0.00 N ATOM 649 CA ARG A 49 -5.644 0.345 -5.791 1.00 0.00 C ATOM 650 C ARG A 49 -6.049 1.371 -6.837 1.00 0.00 C ATOM 651 O ARG A 49 -5.265 1.728 -7.715 1.00 0.00 O ATOM 652 CB ARG A 49 -6.530 -0.896 -5.906 1.00 0.00 C ATOM 653 CG ARG A 49 -7.540 -1.030 -4.779 1.00 0.00 C ATOM 654 CD ARG A 49 -8.668 -1.977 -5.155 1.00 0.00 C ATOM 655 NE ARG A 49 -8.207 -3.060 -6.019 1.00 0.00 N ATOM 656 CZ ARG A 49 -8.993 -3.702 -6.877 1.00 0.00 C ATOM 657 NH1 ARG A 49 -10.272 -3.372 -6.984 1.00 0.00 N ATOM 658 NH2 ARG A 49 -8.499 -4.677 -7.629 1.00 0.00 N ATOM 0 H ARG A 49 -6.664 1.166 -4.152 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.608 0.060 -5.973 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.062 -0.866 -6.857 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.897 -1.783 -5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -7.040 -1.395 -3.882 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.951 -0.050 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.106 -2.397 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.456 -1.420 -5.661 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.228 -3.339 -5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.656 -2.623 -6.407 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.873 -3.867 -7.643 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.515 -4.934 -7.549 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.103 -5.169 -8.287 1.00 0.00 H new ATOM 672 N ALA A 50 -7.280 1.836 -6.733 1.00 0.00 N ATOM 673 CA ALA A 50 -7.807 2.823 -7.667 1.00 0.00 C ATOM 674 C ALA A 50 -9.151 3.379 -7.204 1.00 0.00 C ATOM 675 O ALA A 50 -9.910 2.705 -6.508 1.00 0.00 O ATOM 676 CB ALA A 50 -7.939 2.214 -9.055 1.00 0.00 C ATOM 0 H ALA A 50 -7.938 1.547 -6.010 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.102 3.653 -7.704 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.334 2.961 -9.744 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -6.960 1.882 -9.401 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -8.618 1.362 -9.016 1.00 0.00 H new ATOM 682 N ARG A 51 -9.434 4.616 -7.603 1.00 0.00 N ATOM 683 CA ARG A 51 -10.677 5.283 -7.249 1.00 0.00 C ATOM 684 C ARG A 51 -10.951 6.449 -8.193 1.00 0.00 C ATOM 685 O ARG A 51 -11.275 7.553 -7.754 1.00 0.00 O ATOM 686 CB ARG A 51 -10.614 5.786 -5.811 1.00 0.00 C ATOM 687 CG ARG A 51 -11.604 5.100 -4.898 1.00 0.00 C ATOM 688 CD ARG A 51 -12.775 6.012 -4.561 1.00 0.00 C ATOM 689 NE ARG A 51 -12.338 7.248 -3.916 1.00 0.00 N ATOM 690 CZ ARG A 51 -12.226 7.398 -2.599 1.00 0.00 C ATOM 691 NH1 ARG A 51 -12.518 6.395 -1.783 1.00 0.00 N ATOM 692 NH2 ARG A 51 -11.821 8.556 -2.097 1.00 0.00 N ATOM 0 H ARG A 51 -8.809 5.180 -8.179 1.00 0.00 H new ATOM 0 HA ARG A 51 -11.489 4.562 -7.341 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -9.607 5.635 -5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -10.802 6.860 -5.800 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -11.974 4.193 -5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -11.103 4.795 -3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -13.321 6.253 -5.473 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -13.467 5.485 -3.904 1.00 0.00 H new ATOM 0 HE ARG A 51 -12.105 8.043 -4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -12.831 5.502 -2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.430 6.516 -0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -11.596 9.331 -2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.735 8.672 -1.087 1.00 0.00 H new ATOM 706 N GLY A 52 -10.815 6.197 -9.491 1.00 0.00 N ATOM 707 CA GLY A 52 -11.049 7.237 -10.477 1.00 0.00 C ATOM 708 C GLY A 52 -9.851 8.149 -10.654 1.00 0.00 C ATOM 709 O GLY A 52 -9.157 8.084 -11.669 1.00 0.00 O ATOM 0 H GLY A 52 -10.547 5.292 -9.878 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.296 6.777 -11.434 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.912 7.831 -10.176 1.00 0.00 H new ATOM 713 N ASP A 53 -9.608 9.003 -9.665 1.00 0.00 N ATOM 714 CA ASP A 53 -8.485 9.933 -9.716 1.00 0.00 C ATOM 715 C ASP A 53 -7.912 10.173 -8.322 1.00 0.00 C ATOM 716 O ASP A 53 -7.164 11.125 -8.102 1.00 0.00 O ATOM 717 CB ASP A 53 -8.924 11.261 -10.333 1.00 0.00 C ATOM 718 CG ASP A 53 -10.416 11.498 -10.199 1.00 0.00 C ATOM 719 OD1 ASP A 53 -11.196 10.699 -10.758 1.00 0.00 O ATOM 720 OD2 ASP A 53 -10.803 12.482 -9.534 1.00 0.00 O ATOM 0 H ASP A 53 -10.173 9.071 -8.819 1.00 0.00 H new ATOM 0 HA ASP A 53 -7.707 9.490 -10.338 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.385 12.077 -9.852 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -8.650 11.276 -11.388 1.00 0.00 H new ATOM 725 N ASP A 54 -8.272 9.303 -7.385 1.00 0.00 N ATOM 726 CA ASP A 54 -7.798 9.418 -6.010 1.00 0.00 C ATOM 727 C ASP A 54 -7.041 8.167 -5.584 1.00 0.00 C ATOM 728 O ASP A 54 -5.892 8.242 -5.149 1.00 0.00 O ATOM 729 CB ASP A 54 -8.973 9.647 -5.065 1.00 0.00 C ATOM 730 CG ASP A 54 -9.436 11.091 -5.052 1.00 0.00 C ATOM 731 OD1 ASP A 54 -8.585 11.988 -5.228 1.00 0.00 O ATOM 732 OD2 ASP A 54 -10.648 11.324 -4.866 1.00 0.00 O ATOM 0 H ASP A 54 -8.891 8.510 -7.552 1.00 0.00 H new ATOM 0 HA ASP A 54 -7.119 10.269 -5.961 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -9.803 9.005 -5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.686 9.352 -4.056 1.00 0.00 H new ATOM 737 N LEU A 55 -7.697 7.019 -5.712 1.00 0.00 N ATOM 738 CA LEU A 55 -7.090 5.745 -5.343 1.00 0.00 C ATOM 739 C LEU A 55 -7.266 5.469 -3.853 1.00 0.00 C ATOM 740 O LEU A 55 -6.588 6.070 -3.019 1.00 0.00 O ATOM 741 CB LEU A 55 -5.602 5.748 -5.699 1.00 0.00 C ATOM 742 CG LEU A 55 -5.245 6.423 -7.028 1.00 0.00 C ATOM 743 CD1 LEU A 55 -4.057 5.731 -7.672 1.00 0.00 C ATOM 744 CD2 LEU A 55 -6.438 6.422 -7.972 1.00 0.00 C ATOM 0 H LEU A 55 -8.650 6.944 -6.069 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.592 4.955 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.055 6.247 -4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.251 4.717 -5.729 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.974 7.459 -6.823 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.817 6.223 -8.615 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.197 5.787 -7.004 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.303 4.686 -7.860 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.161 6.906 -8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.744 5.395 -8.171 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.265 6.964 -7.514 1.00 0.00 H new ATOM 756 N ASP A 56 -8.176 4.557 -3.521 1.00 0.00 N ATOM 757 CA ASP A 56 -8.430 4.209 -2.130 1.00 0.00 C ATOM 758 C ASP A 56 -8.522 2.697 -1.958 1.00 0.00 C ATOM 759 O ASP A 56 -8.804 1.969 -2.910 1.00 0.00 O ATOM 760 CB ASP A 56 -9.723 4.865 -1.647 1.00 0.00 C ATOM 761 CG ASP A 56 -9.702 6.374 -1.798 1.00 0.00 C ATOM 762 OD1 ASP A 56 -9.673 6.855 -2.950 1.00 0.00 O ATOM 763 OD2 ASP A 56 -9.716 7.074 -0.764 1.00 0.00 O ATOM 0 H ASP A 56 -8.747 4.048 -4.196 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.597 4.577 -1.531 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.564 4.459 -2.209 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.886 4.610 -0.600 1.00 0.00 H new ATOM 768 N ASP A 57 -8.283 2.235 -0.736 1.00 0.00 N ATOM 769 CA ASP A 57 -8.338 0.812 -0.429 1.00 0.00 C ATOM 770 C ASP A 57 -7.654 0.521 0.900 1.00 0.00 C ATOM 771 O ASP A 57 -6.695 1.195 1.272 1.00 0.00 O ATOM 772 CB ASP A 57 -7.683 -0.004 -1.543 1.00 0.00 C ATOM 773 CG ASP A 57 -8.655 -0.965 -2.201 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.412 -0.526 -3.092 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.661 -2.155 -1.824 1.00 0.00 O ATOM 0 H ASP A 57 -8.049 2.828 0.060 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.386 0.524 -0.352 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.279 0.672 -2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.843 -0.564 -1.134 1.00 0.00 H new ATOM 780 N TYR A 58 -8.162 -0.480 1.613 1.00 0.00 N ATOM 781 CA TYR A 58 -7.613 -0.861 2.911 1.00 0.00 C ATOM 782 C TYR A 58 -6.760 -2.116 2.813 1.00 0.00 C ATOM 783 O TYR A 58 -6.881 -2.889 1.865 1.00 0.00 O ATOM 784 CB TYR A 58 -8.739 -1.078 3.914 1.00 0.00 C ATOM 785 CG TYR A 58 -9.340 0.213 4.411 1.00 0.00 C ATOM 786 CD1 TYR A 58 -8.944 1.428 3.871 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.300 0.219 5.413 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.487 2.617 4.313 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.850 1.405 5.862 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.441 2.601 5.309 1.00 0.00 C ATOM 791 OH TYR A 58 -10.987 3.783 5.754 1.00 0.00 O ATOM 0 H TYR A 58 -8.957 -1.044 1.312 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.974 -0.046 3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.520 -1.682 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.358 -1.646 4.763 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.197 1.443 3.091 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.622 -0.716 5.848 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.167 3.554 3.882 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.597 1.395 6.642 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.644 3.596 6.457 1.00 0.00 H new ATOM 801 N CYS A 59 -5.885 -2.298 3.798 1.00 0.00 N ATOM 802 CA CYS A 59 -4.983 -3.443 3.824 1.00 0.00 C ATOM 803 C CYS A 59 -5.414 -4.512 4.831 1.00 0.00 C ATOM 804 O CYS A 59 -5.252 -4.349 6.040 1.00 0.00 O ATOM 805 CB CYS A 59 -3.573 -2.965 4.158 1.00 0.00 C ATOM 806 SG CYS A 59 -2.549 -2.546 2.711 1.00 0.00 S ATOM 0 H CYS A 59 -5.782 -1.664 4.591 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.010 -3.903 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.644 -2.088 4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.067 -3.742 4.732 1.00 0.00 H new ATOM 811 N ASN A 60 -5.933 -5.622 4.309 1.00 0.00 N ATOM 812 CA ASN A 60 -6.360 -6.754 5.130 1.00 0.00 C ATOM 813 C ASN A 60 -5.500 -7.955 4.785 1.00 0.00 C ATOM 814 O ASN A 60 -4.486 -8.219 5.426 1.00 0.00 O ATOM 815 CB ASN A 60 -7.838 -7.065 4.891 1.00 0.00 C ATOM 816 CG ASN A 60 -8.748 -6.127 5.658 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.691 -6.560 6.319 1.00 0.00 O ATOM 818 ND2 ASN A 60 -8.467 -4.831 5.571 1.00 0.00 N ATOM 0 H ASN A 60 -6.069 -5.762 3.308 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.240 -6.507 6.185 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.056 -6.991 3.826 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.044 -8.093 5.188 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.044 -4.150 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.674 -4.517 5.011 1.00 0.00 H new ATOM 825 N GLY A 61 -5.876 -8.634 3.719 1.00 0.00 N ATOM 826 CA GLY A 61 -5.093 -9.756 3.236 1.00 0.00 C ATOM 827 C GLY A 61 -4.105 -9.258 2.202 1.00 0.00 C ATOM 828 O GLY A 61 -3.946 -9.843 1.132 1.00 0.00 O ATOM 0 H GLY A 61 -6.713 -8.431 3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.565 -10.231 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.747 -10.511 2.799 1.00 0.00 H new ATOM 832 N ILE A 62 -3.503 -8.115 2.527 1.00 0.00 N ATOM 833 CA ILE A 62 -2.570 -7.416 1.650 1.00 0.00 C ATOM 834 C ILE A 62 -1.122 -7.885 1.741 1.00 0.00 C ATOM 835 O ILE A 62 -0.285 -7.199 2.326 1.00 0.00 O ATOM 836 CB ILE A 62 -2.593 -5.904 1.951 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.499 -5.589 3.461 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.864 -5.295 1.394 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.009 -6.706 4.371 1.00 0.00 C ATOM 0 H ILE A 62 -3.653 -7.644 3.419 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.917 -7.644 0.642 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.714 -5.472 1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.836 -4.733 3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.486 -5.281 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.879 -4.226 1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.900 -5.450 0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.729 -5.770 1.858 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.990 -6.353 5.402 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.681 -7.561 4.292 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.004 -7.005 4.072 1.00 0.00 H new ATOM 851 N SER A 63 -0.804 -9.010 1.129 1.00 0.00 N ATOM 852 CA SER A 63 0.569 -9.476 1.132 1.00 0.00 C ATOM 853 C SER A 63 1.283 -8.887 -0.067 1.00 0.00 C ATOM 854 O SER A 63 1.862 -9.601 -0.886 1.00 0.00 O ATOM 855 CB SER A 63 0.637 -10.993 1.102 1.00 0.00 C ATOM 856 OG SER A 63 -0.248 -11.530 0.134 1.00 0.00 O ATOM 0 H SER A 63 -1.464 -9.608 0.632 1.00 0.00 H new ATOM 0 HA SER A 63 1.056 -9.150 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.656 -11.309 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.387 -11.390 2.086 1.00 0.00 H new ATOM 0 HG SER A 63 -0.181 -12.508 0.136 1.00 0.00 H new ATOM 862 N ALA A 64 1.197 -7.567 -0.166 1.00 0.00 N ATOM 863 CA ALA A 64 1.789 -6.823 -1.260 1.00 0.00 C ATOM 864 C ALA A 64 0.849 -6.809 -2.461 1.00 0.00 C ATOM 865 O ALA A 64 1.283 -6.804 -3.613 1.00 0.00 O ATOM 866 CB ALA A 64 3.153 -7.379 -1.628 1.00 0.00 C ATOM 0 H ALA A 64 0.712 -6.984 0.515 1.00 0.00 H new ATOM 0 HA ALA A 64 1.938 -5.793 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.572 -6.800 -2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.817 -7.315 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.051 -8.421 -1.932 1.00 0.00 H new ATOM 872 N GLY A 65 -0.450 -6.791 -2.165 1.00 0.00 N ATOM 873 CA GLY A 65 -1.467 -6.764 -3.201 1.00 0.00 C ATOM 874 C GLY A 65 -2.731 -6.068 -2.727 1.00 0.00 C ATOM 875 O GLY A 65 -2.736 -4.858 -2.526 1.00 0.00 O ATOM 0 H GLY A 65 -0.818 -6.795 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.077 -6.252 -4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.705 -7.783 -3.505 1.00 0.00 H new ATOM 879 N CYS A 66 -3.797 -6.842 -2.536 1.00 0.00 N ATOM 880 CA CYS A 66 -5.078 -6.309 -2.065 1.00 0.00 C ATOM 881 C CYS A 66 -6.045 -7.431 -1.709 1.00 0.00 C ATOM 882 O CYS A 66 -6.093 -8.460 -2.383 1.00 0.00 O ATOM 883 CB CYS A 66 -5.715 -5.385 -3.106 1.00 0.00 C ATOM 884 SG CYS A 66 -5.108 -3.673 -3.064 1.00 0.00 S ATOM 0 H CYS A 66 -3.800 -7.849 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 66 -4.871 -5.728 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.534 -5.797 -4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.795 -5.378 -2.956 1.00 0.00 H new ATOM 889 N PRO A 67 -6.834 -7.245 -0.637 1.00 0.00 N ATOM 890 CA PRO A 67 -7.808 -8.246 -0.190 1.00 0.00 C ATOM 891 C PRO A 67 -8.877 -8.519 -1.244 1.00 0.00 C ATOM 892 O PRO A 67 -8.757 -9.453 -2.037 1.00 0.00 O ATOM 893 CB PRO A 67 -8.438 -7.615 1.058 1.00 0.00 C ATOM 894 CG PRO A 67 -8.154 -6.156 0.943 1.00 0.00 C ATOM 895 CD PRO A 67 -6.842 -6.046 0.221 1.00 0.00 C ATOM 0 HA PRO A 67 -7.337 -9.210 0.002 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.510 -7.806 1.097 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.007 -8.030 1.969 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.946 -5.646 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.098 -5.690 1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.780 -5.129 -0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.000 -6.039 0.913 1.00 0.00 H new ATOM 903 N ARG A 68 -9.919 -7.696 -1.246 1.00 0.00 N ATOM 904 CA ARG A 68 -11.010 -7.842 -2.201 1.00 0.00 C ATOM 905 C ARG A 68 -11.453 -6.470 -2.715 1.00 0.00 C ATOM 906 O ARG A 68 -10.632 -5.707 -3.224 1.00 0.00 O ATOM 907 CB ARG A 68 -12.177 -8.592 -1.553 1.00 0.00 C ATOM 908 CG ARG A 68 -11.828 -10.008 -1.127 1.00 0.00 C ATOM 909 CD ARG A 68 -13.071 -10.872 -0.996 1.00 0.00 C ATOM 910 NE ARG A 68 -13.290 -11.697 -2.180 1.00 0.00 N ATOM 911 CZ ARG A 68 -14.026 -12.803 -2.180 1.00 0.00 C ATOM 912 NH1 ARG A 68 -14.611 -13.212 -1.063 1.00 0.00 N ATOM 913 NH2 ARG A 68 -14.178 -13.501 -3.297 1.00 0.00 N ATOM 0 H ARG A 68 -10.031 -6.919 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.662 -8.424 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -12.518 -8.033 -0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.010 -8.628 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.150 -10.452 -1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -11.299 -9.983 -0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -12.976 -11.513 -0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -13.940 -10.235 -0.832 1.00 0.00 H new ATOM 0 HE ARG A 68 -12.854 -11.408 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -14.496 -12.677 -0.202 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -15.176 -14.061 -1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -13.729 -13.189 -4.158 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -14.743 -14.350 -3.295 1.00 0.00 H new ATOM 927 N ASN A 69 -12.740 -6.147 -2.585 1.00 0.00 N ATOM 928 CA ASN A 69 -13.239 -4.858 -3.045 1.00 0.00 C ATOM 929 C ASN A 69 -14.184 -4.208 -2.029 1.00 0.00 C ATOM 930 O ASN A 69 -15.121 -3.511 -2.416 1.00 0.00 O ATOM 931 CB ASN A 69 -13.953 -5.020 -4.387 1.00 0.00 C ATOM 932 CG ASN A 69 -12.989 -5.295 -5.524 1.00 0.00 C ATOM 933 OD1 ASN A 69 -12.018 -4.565 -5.720 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.254 -6.354 -6.280 1.00 0.00 N ATOM 0 H ASN A 69 -13.446 -6.755 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 69 -12.378 -4.200 -3.162 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -14.671 -5.837 -4.317 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -14.520 -4.115 -4.606 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -12.641 -6.590 -7.060 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -14.071 -6.931 -6.081 1.00 0.00 H new ATOM 941 N PRO A 70 -13.956 -4.410 -0.715 1.00 0.00 N ATOM 942 CA PRO A 70 -14.800 -3.819 0.323 1.00 0.00 C ATOM 943 C PRO A 70 -14.401 -2.380 0.630 1.00 0.00 C ATOM 944 O PRO A 70 -14.920 -1.764 1.561 1.00 0.00 O ATOM 945 CB PRO A 70 -14.523 -4.714 1.525 1.00 0.00 C ATOM 946 CG PRO A 70 -13.097 -5.107 1.358 1.00 0.00 C ATOM 947 CD PRO A 70 -12.863 -5.216 -0.129 1.00 0.00 C ATOM 0 HA PRO A 70 -15.850 -3.770 0.035 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -14.684 -4.184 2.464 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -15.179 -5.585 1.534 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -12.434 -4.365 1.803 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -12.894 -6.056 1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -11.884 -4.828 -0.410 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -12.904 -6.252 -0.466 1.00 0.00 H new ATOM 955 N PHE A 71 -13.466 -1.857 -0.156 1.00 0.00 N ATOM 956 CA PHE A 71 -12.978 -0.497 0.027 1.00 0.00 C ATOM 957 C PHE A 71 -13.104 0.304 -1.275 1.00 0.00 C ATOM 958 O PHE A 71 -14.176 0.336 -1.879 1.00 0.00 O ATOM 959 CB PHE A 71 -11.530 -0.546 0.512 1.00 0.00 C ATOM 960 CG PHE A 71 -11.281 -1.637 1.515 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.868 -1.590 2.770 1.00 0.00 C ATOM 962 CD2 PHE A 71 -10.464 -2.711 1.201 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.644 -2.594 3.693 1.00 0.00 C ATOM 964 CE2 PHE A 71 -10.236 -3.718 2.120 1.00 0.00 C ATOM 965 CZ PHE A 71 -10.826 -3.660 3.368 1.00 0.00 C ATOM 0 H PHE A 71 -13.030 -2.358 -0.930 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.584 0.010 0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -10.871 -0.690 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.269 0.414 0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.508 -0.759 3.029 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -10.000 -2.762 0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -12.108 -2.546 4.667 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.597 -4.550 1.863 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.649 -4.445 4.088 1.00 0.00 H new ATOM 975 N HIS A 72 -12.020 0.950 -1.711 1.00 0.00 N ATOM 976 CA HIS A 72 -12.052 1.734 -2.939 1.00 0.00 C ATOM 977 C HIS A 72 -12.979 2.935 -2.790 1.00 0.00 C ATOM 978 O HIS A 72 -12.526 4.069 -2.671 1.00 0.00 O ATOM 979 CB HIS A 72 -12.508 0.869 -4.115 1.00 0.00 C ATOM 980 CG HIS A 72 -12.752 1.649 -5.369 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.009 1.479 -6.519 1.00 0.00 N ATOM 982 CD2 HIS A 72 -13.663 2.611 -5.651 1.00 0.00 C ATOM 983 CE1 HIS A 72 -12.452 2.304 -7.452 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.455 3.001 -6.951 1.00 0.00 N ATOM 0 H HIS A 72 -11.118 0.944 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.042 2.095 -3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.753 0.108 -4.311 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -13.423 0.346 -3.838 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -14.413 2.999 -4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.060 2.393 -8.454 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.989 3.714 -7.449 1.00 0.00 H new ATOM 993 N ALA A 73 -14.281 2.680 -2.797 1.00 0.00 N ATOM 994 CA ALA A 73 -15.262 3.747 -2.662 1.00 0.00 C ATOM 995 C ALA A 73 -15.908 3.728 -1.281 1.00 0.00 C ATOM 996 O ALA A 73 -16.326 4.806 -0.809 1.00 0.00 O ATOM 997 CB ALA A 73 -16.321 3.631 -3.747 1.00 0.00 C ATOM 998 OXT ALA A 73 -15.991 2.635 -0.683 1.00 0.00 O ATOM 0 H ALA A 73 -14.681 1.747 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.745 4.700 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -17.048 4.435 -3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -15.848 3.705 -4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.827 2.670 -3.660 1.00 0.00 H new TER 1004 ALA A 73