USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 451 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00128 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 96:sc= 0.0514 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 102:sc= 0.45 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0.231 X(o=0.23,f=-0.25) USER MOD Single : A 53 GLN : amide:sc= -0.455 K(o=-0.45,f=-1.9) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -1.62 K(o=-1.6,f=-4.9!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0232) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 LYS NZ :NH3+ -152:sc= -0.254 (180deg=-1.2) USER MOD Single : A 70 CYS SG : rot 160:sc= -0.977 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.828 -3.653 10.087 1.00 0.00 N ATOM 18 CA GLU A 2 -13.182 -4.967 9.931 1.00 0.00 C ATOM 19 C GLU A 2 -11.998 -4.887 8.968 1.00 0.00 C ATOM 20 O GLU A 2 -11.038 -5.634 9.103 1.00 0.00 O ATOM 21 CB GLU A 2 -14.160 -6.026 9.402 1.00 0.00 C ATOM 22 CG GLU A 2 -15.621 -5.902 9.841 1.00 0.00 C ATOM 23 CD GLU A 2 -15.874 -6.278 11.287 1.00 0.00 C ATOM 24 OE1 GLU A 2 -15.461 -5.463 12.147 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.522 -7.321 11.504 1.00 0.00 O ATOM 0 HA GLU A 2 -12.838 -5.258 10.923 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.130 -6.001 8.313 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.796 -7.007 9.708 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.949 -4.875 9.683 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.235 -6.535 9.201 1.00 0.00 H new ATOM 32 N CYS A 3 -12.019 -3.937 8.023 1.00 0.00 N ATOM 33 CA CYS A 3 -10.912 -3.703 7.092 1.00 0.00 C ATOM 34 C CYS A 3 -9.572 -3.616 7.835 1.00 0.00 C ATOM 35 O CYS A 3 -8.691 -4.451 7.640 1.00 0.00 O ATOM 36 CB CYS A 3 -11.165 -2.447 6.240 1.00 0.00 C ATOM 37 SG CYS A 3 -11.739 -2.886 4.581 1.00 0.00 S ATOM 0 H CYS A 3 -12.809 -3.307 7.884 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.856 -4.556 6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.907 -1.816 6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.248 -1.863 6.167 1.00 0.00 H new ATOM 42 N VAL A 4 -9.458 -2.660 8.763 1.00 0.00 N ATOM 43 CA VAL A 4 -8.259 -2.489 9.596 1.00 0.00 C ATOM 44 C VAL A 4 -7.904 -3.747 10.406 1.00 0.00 C ATOM 45 O VAL A 4 -6.738 -4.000 10.670 1.00 0.00 O ATOM 46 CB VAL A 4 -8.439 -1.281 10.537 1.00 0.00 C ATOM 47 CG1 VAL A 4 -9.177 -1.631 11.839 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.080 -0.653 10.836 1.00 0.00 C ATOM 0 H VAL A 4 -10.194 -1.982 8.959 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.425 -2.310 8.918 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.071 -0.561 10.018 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.270 -0.737 12.456 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.170 -2.014 11.603 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -8.615 -2.390 12.383 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.212 0.200 11.501 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.436 -1.390 11.315 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.620 -0.320 9.905 1.00 0.00 H new ATOM 58 N SER A 5 -8.912 -4.554 10.756 1.00 0.00 N ATOM 59 CA SER A 5 -8.752 -5.803 11.511 1.00 0.00 C ATOM 60 C SER A 5 -8.074 -6.889 10.672 1.00 0.00 C ATOM 61 O SER A 5 -7.343 -7.727 11.189 1.00 0.00 O ATOM 62 CB SER A 5 -10.122 -6.305 11.988 1.00 0.00 C ATOM 63 OG SER A 5 -9.961 -7.254 13.016 1.00 0.00 O ATOM 0 H SER A 5 -9.883 -4.353 10.517 1.00 0.00 H new ATOM 0 HA SER A 5 -8.114 -5.591 12.369 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.720 -5.467 12.347 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.665 -6.750 11.154 1.00 0.00 H new ATOM 0 HG SER A 5 -10.841 -7.566 13.314 1.00 0.00 H new ATOM 69 N LYS A 6 -8.273 -6.858 9.348 1.00 0.00 N ATOM 70 CA LYS A 6 -7.611 -7.766 8.404 1.00 0.00 C ATOM 71 C LYS A 6 -6.336 -7.182 7.796 1.00 0.00 C ATOM 72 O LYS A 6 -5.614 -7.912 7.125 1.00 0.00 O ATOM 73 CB LYS A 6 -8.615 -8.135 7.312 1.00 0.00 C ATOM 74 CG LYS A 6 -9.634 -9.181 7.767 1.00 0.00 C ATOM 75 CD LYS A 6 -9.033 -10.592 7.765 1.00 0.00 C ATOM 76 CE LYS A 6 -10.132 -11.634 7.546 1.00 0.00 C ATOM 77 NZ LYS A 6 -9.657 -12.990 7.906 1.00 0.00 N ATOM 0 H LYS A 6 -8.904 -6.195 8.898 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.291 -8.653 8.952 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.143 -7.236 6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.076 -8.514 6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.985 -8.936 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.503 -9.154 7.109 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.282 -10.674 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.526 -10.781 8.711 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.005 -11.379 8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.448 -11.621 6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.420 -13.678 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.839 -13.239 7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.378 -13.006 8.908 1.00 0.00 H new ATOM 91 N GLY A 7 -6.079 -5.891 8.006 1.00 0.00 N ATOM 92 CA GLY A 7 -4.929 -5.190 7.444 1.00 0.00 C ATOM 93 C GLY A 7 -5.225 -4.533 6.096 1.00 0.00 C ATOM 94 O GLY A 7 -4.322 -4.455 5.274 1.00 0.00 O ATOM 0 H GLY A 7 -6.675 -5.295 8.581 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.597 -4.427 8.148 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.105 -5.894 7.325 1.00 0.00 H new ATOM 98 N PHE A 8 -6.466 -4.096 5.850 1.00 0.00 N ATOM 99 CA PHE A 8 -6.871 -3.353 4.653 1.00 0.00 C ATOM 100 C PHE A 8 -6.760 -1.839 4.851 1.00 0.00 C ATOM 101 O PHE A 8 -6.601 -1.354 5.971 1.00 0.00 O ATOM 102 CB PHE A 8 -8.306 -3.725 4.271 1.00 0.00 C ATOM 103 CG PHE A 8 -8.432 -5.127 3.735 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.916 -5.431 2.467 1.00 0.00 C ATOM 105 CD2 PHE A 8 -9.035 -6.132 4.501 1.00 0.00 C ATOM 106 CE1 PHE A 8 -8.024 -6.734 1.948 1.00 0.00 C ATOM 107 CE2 PHE A 8 -9.085 -7.443 4.011 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.610 -7.744 2.727 1.00 0.00 C ATOM 0 H PHE A 8 -7.238 -4.255 6.498 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.190 -3.629 3.848 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.947 -3.618 5.146 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.670 -3.022 3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.433 -4.660 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.460 -5.897 5.466 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.658 -6.956 0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.493 -8.230 4.628 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.695 -8.748 2.339 1.00 0.00 H new ATOM 118 N GLY A 9 -6.899 -1.088 3.755 1.00 0.00 N ATOM 119 CA GLY A 9 -6.825 0.370 3.747 1.00 0.00 C ATOM 120 C GLY A 9 -8.099 0.991 3.187 1.00 0.00 C ATOM 121 O GLY A 9 -8.624 0.565 2.161 1.00 0.00 O ATOM 0 H GLY A 9 -7.069 -1.487 2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.658 0.732 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.971 0.689 3.150 1.00 0.00 H new ATOM 125 N CYS A 10 -8.614 2.005 3.869 1.00 0.00 N ATOM 126 CA CYS A 10 -9.763 2.762 3.397 1.00 0.00 C ATOM 127 C CYS A 10 -9.359 3.805 2.379 1.00 0.00 C ATOM 128 O CYS A 10 -8.415 4.549 2.636 1.00 0.00 O ATOM 129 CB CYS A 10 -10.390 3.474 4.587 1.00 0.00 C ATOM 130 SG CYS A 10 -10.880 2.317 5.859 1.00 0.00 S ATOM 0 H CYS A 10 -8.246 2.325 4.765 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.463 2.071 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.679 4.190 4.999 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -11.259 4.042 4.256 1.00 0.00 H new ATOM 135 N LEU A 11 -10.110 3.904 1.284 1.00 0.00 N ATOM 136 CA LEU A 11 -9.871 4.877 0.222 1.00 0.00 C ATOM 137 C LEU A 11 -11.172 5.361 -0.408 1.00 0.00 C ATOM 138 O LEU A 11 -12.178 4.675 -0.329 1.00 0.00 O ATOM 139 CB LEU A 11 -8.966 4.237 -0.845 1.00 0.00 C ATOM 140 CG LEU A 11 -7.487 4.145 -0.435 1.00 0.00 C ATOM 141 CD1 LEU A 11 -6.700 3.475 -1.553 1.00 0.00 C ATOM 142 CD2 LEU A 11 -6.918 5.535 -0.126 1.00 0.00 C ATOM 0 H LEU A 11 -10.914 3.301 1.108 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.382 5.750 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.334 3.235 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.042 4.815 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.403 3.547 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.650 3.407 -1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.095 2.474 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.791 4.064 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.871 5.444 0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.998 6.166 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.481 5.985 0.692 1.00 0.00 H new ATOM 154 N PRO A 12 -11.209 6.554 -1.019 1.00 0.00 N ATOM 155 CA PRO A 12 -12.394 7.069 -1.695 1.00 0.00 C ATOM 156 C PRO A 12 -12.747 6.207 -2.906 1.00 0.00 C ATOM 157 O PRO A 12 -11.866 5.788 -3.639 1.00 0.00 O ATOM 158 CB PRO A 12 -12.042 8.508 -2.076 1.00 0.00 C ATOM 159 CG PRO A 12 -10.522 8.498 -2.187 1.00 0.00 C ATOM 160 CD PRO A 12 -10.081 7.455 -1.171 1.00 0.00 C ATOM 0 HA PRO A 12 -13.282 7.043 -1.063 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.509 8.797 -3.017 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.383 9.216 -1.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.198 8.235 -3.194 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.100 9.477 -1.962 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.197 6.920 -1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.820 7.920 -0.220 1.00 0.00 H new ATOM 168 N GLN A 13 -14.037 5.981 -3.165 1.00 0.00 N ATOM 169 CA GLN A 13 -14.523 5.203 -4.322 1.00 0.00 C ATOM 170 C GLN A 13 -14.003 5.688 -5.681 1.00 0.00 C ATOM 171 O GLN A 13 -14.090 4.947 -6.659 1.00 0.00 O ATOM 172 CB GLN A 13 -16.041 5.327 -4.401 1.00 0.00 C ATOM 173 CG GLN A 13 -16.794 4.706 -3.228 1.00 0.00 C ATOM 174 CD GLN A 13 -18.301 4.852 -3.374 1.00 0.00 C ATOM 175 OE1 GLN A 13 -18.818 5.382 -4.340 1.00 0.00 O ATOM 176 NE2 GLN A 13 -19.056 4.349 -2.427 1.00 0.00 N ATOM 0 H GLN A 13 -14.788 6.335 -2.573 1.00 0.00 H new ATOM 0 HA GLN A 13 -14.164 4.188 -4.153 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -16.303 6.383 -4.465 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -16.383 4.858 -5.324 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -16.538 3.649 -3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -16.473 5.179 -2.300 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -18.627 3.904 -1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -20.072 4.403 -2.502 1.00 0.00 H new ATOM 185 N SER A 14 -13.582 6.953 -5.747 1.00 0.00 N ATOM 186 CA SER A 14 -12.867 7.548 -6.870 1.00 0.00 C ATOM 187 C SER A 14 -11.444 7.002 -7.031 1.00 0.00 C ATOM 188 O SER A 14 -11.064 6.662 -8.142 1.00 0.00 O ATOM 189 CB SER A 14 -12.837 9.071 -6.705 1.00 0.00 C ATOM 190 OG SER A 14 -12.248 9.462 -5.476 1.00 0.00 O ATOM 0 H SER A 14 -13.738 7.615 -4.987 1.00 0.00 H new ATOM 0 HA SER A 14 -13.405 7.278 -7.779 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.280 9.514 -7.531 1.00 0.00 H new ATOM 0 HB3 SER A 14 -13.853 9.461 -6.760 1.00 0.00 H new ATOM 0 HG SER A 14 -12.247 10.440 -5.410 1.00 0.00 H new ATOM 196 N ASP A 15 -10.673 6.902 -5.945 1.00 0.00 N ATOM 197 CA ASP A 15 -9.320 6.323 -5.947 1.00 0.00 C ATOM 198 C ASP A 15 -9.352 4.786 -6.009 1.00 0.00 C ATOM 199 O ASP A 15 -8.550 4.162 -6.694 1.00 0.00 O ATOM 200 CB ASP A 15 -8.585 6.793 -4.684 1.00 0.00 C ATOM 201 CG ASP A 15 -7.090 6.498 -4.706 1.00 0.00 C ATOM 202 OD1 ASP A 15 -6.424 6.975 -5.650 1.00 0.00 O ATOM 203 OD2 ASP A 15 -6.634 5.888 -3.717 1.00 0.00 O ATOM 0 H ASP A 15 -10.972 7.225 -5.025 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.795 6.664 -6.839 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.734 7.866 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.030 6.311 -3.814 1.00 0.00 H new ATOM 208 N CYS A 16 -10.320 4.163 -5.326 1.00 0.00 N ATOM 209 CA CYS A 16 -10.451 2.714 -5.283 1.00 0.00 C ATOM 210 C CYS A 16 -11.331 2.184 -6.431 1.00 0.00 C ATOM 211 O CYS A 16 -12.534 2.493 -6.473 1.00 0.00 O ATOM 212 CB CYS A 16 -11.029 2.277 -3.939 1.00 0.00 C ATOM 213 SG CYS A 16 -10.820 0.513 -3.647 1.00 0.00 S ATOM 0 H CYS A 16 -11.033 4.657 -4.789 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.454 2.290 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.544 2.836 -3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.090 2.526 -3.904 1.00 0.00 H new ATOM 218 N PRO A 17 -10.797 1.337 -7.330 1.00 0.00 N ATOM 219 CA PRO A 17 -11.551 0.810 -8.460 1.00 0.00 C ATOM 220 C PRO A 17 -12.723 -0.045 -7.980 1.00 0.00 C ATOM 221 O PRO A 17 -12.627 -0.726 -6.961 1.00 0.00 O ATOM 222 CB PRO A 17 -10.551 -0.025 -9.264 1.00 0.00 C ATOM 223 CG PRO A 17 -9.502 -0.443 -8.242 1.00 0.00 C ATOM 224 CD PRO A 17 -9.478 0.723 -7.254 1.00 0.00 C ATOM 0 HA PRO A 17 -11.984 1.607 -9.065 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.031 -0.892 -9.718 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.108 0.555 -10.074 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.771 -1.379 -7.752 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.528 -0.595 -8.707 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.267 0.374 -6.243 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.698 1.439 -7.513 1.00 0.00 H new ATOM 232 N GLN A 18 -13.811 -0.099 -8.760 1.00 0.00 N ATOM 233 CA GLN A 18 -14.981 -0.946 -8.468 1.00 0.00 C ATOM 234 C GLN A 18 -14.634 -2.432 -8.259 1.00 0.00 C ATOM 235 O GLN A 18 -15.423 -3.156 -7.666 1.00 0.00 O ATOM 236 CB GLN A 18 -16.042 -0.800 -9.569 1.00 0.00 C ATOM 237 CG GLN A 18 -15.580 -1.372 -10.920 1.00 0.00 C ATOM 238 CD GLN A 18 -16.746 -1.544 -11.877 1.00 0.00 C ATOM 239 OE1 GLN A 18 -17.307 -0.595 -12.393 1.00 0.00 O ATOM 240 NE2 GLN A 18 -17.162 -2.764 -12.140 1.00 0.00 N ATOM 0 H GLN A 18 -13.907 0.446 -9.617 1.00 0.00 H new ATOM 0 HA GLN A 18 -15.381 -0.587 -7.520 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -16.955 -1.308 -9.257 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -16.290 0.254 -9.691 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.838 -0.708 -11.364 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -15.092 -2.334 -10.762 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -16.697 -3.565 -11.712 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.949 -2.909 -12.772 1.00 0.00 H new ATOM 249 N GLU A 19 -13.474 -2.874 -8.754 1.00 0.00 N ATOM 250 CA GLU A 19 -12.961 -4.238 -8.597 1.00 0.00 C ATOM 251 C GLU A 19 -12.241 -4.480 -7.262 1.00 0.00 C ATOM 252 O GLU A 19 -12.166 -5.624 -6.806 1.00 0.00 O ATOM 253 CB GLU A 19 -12.019 -4.563 -9.767 1.00 0.00 C ATOM 254 CG GLU A 19 -10.644 -3.865 -9.725 1.00 0.00 C ATOM 255 CD GLU A 19 -9.573 -4.747 -10.356 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.107 -5.657 -9.630 1.00 0.00 O ATOM 257 OE2 GLU A 19 -9.274 -4.521 -11.548 1.00 0.00 O ATOM 0 H GLU A 19 -12.847 -2.274 -9.291 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.826 -4.902 -8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.859 -5.641 -9.794 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -12.517 -4.291 -10.698 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.697 -2.914 -10.254 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.376 -3.641 -8.693 1.00 0.00 H new ATOM 264 N ALA A 20 -11.722 -3.404 -6.659 1.00 0.00 N ATOM 265 CA ALA A 20 -11.015 -3.398 -5.388 1.00 0.00 C ATOM 266 C ALA A 20 -11.925 -3.012 -4.229 1.00 0.00 C ATOM 267 O ALA A 20 -11.597 -3.241 -3.073 1.00 0.00 O ATOM 268 CB ALA A 20 -9.885 -2.374 -5.427 1.00 0.00 C ATOM 0 H ALA A 20 -11.791 -2.473 -7.070 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.638 -4.409 -5.236 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.360 -2.375 -4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.188 -2.631 -6.224 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.299 -1.383 -5.613 1.00 0.00 H new ATOM 274 N ARG A 21 -13.060 -2.355 -4.509 1.00 0.00 N ATOM 275 CA ARG A 21 -14.058 -2.018 -3.493 1.00 0.00 C ATOM 276 C ARG A 21 -14.478 -3.262 -2.723 1.00 0.00 C ATOM 277 O ARG A 21 -15.043 -4.195 -3.290 1.00 0.00 O ATOM 278 CB ARG A 21 -15.285 -1.361 -4.112 1.00 0.00 C ATOM 279 CG ARG A 21 -14.960 -0.011 -4.751 1.00 0.00 C ATOM 280 CD ARG A 21 -16.255 0.744 -5.027 1.00 0.00 C ATOM 281 NE ARG A 21 -16.024 1.913 -5.889 1.00 0.00 N ATOM 282 CZ ARG A 21 -16.940 2.484 -6.646 1.00 0.00 C ATOM 283 NH1 ARG A 21 -18.178 2.069 -6.634 1.00 0.00 N ATOM 284 NH2 ARG A 21 -16.633 3.490 -7.409 1.00 0.00 N ATOM 0 H ARG A 21 -13.309 -2.044 -5.448 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.597 -1.307 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.708 -2.025 -4.866 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.047 -1.223 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.320 0.572 -4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.408 -0.159 -5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.973 0.076 -5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.697 1.067 -4.084 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.085 2.312 -5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.449 1.291 -6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.874 2.523 -7.226 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.677 3.844 -7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.348 3.925 -7.991 1.00 0.00 H new ATOM 298 N LEU A 22 -14.238 -3.254 -1.420 1.00 0.00 N ATOM 299 CA LEU A 22 -14.576 -4.359 -0.540 1.00 0.00 C ATOM 300 C LEU A 22 -15.841 -4.037 0.266 1.00 0.00 C ATOM 301 O LEU A 22 -16.327 -2.907 0.304 1.00 0.00 O ATOM 302 CB LEU A 22 -13.405 -4.672 0.400 1.00 0.00 C ATOM 303 CG LEU A 22 -11.988 -4.712 -0.190 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.943 -4.435 0.887 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.756 -6.061 -0.875 1.00 0.00 C ATOM 0 H LEU A 22 -13.797 -2.469 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.773 -5.240 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -13.412 -3.930 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.600 -5.639 0.863 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.887 -3.927 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.947 -4.469 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.116 -3.448 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.018 -5.190 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.750 -6.088 -1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.868 -6.863 -0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.485 -6.193 -1.674 1.00 0.00 H new ATOM 317 N SER A 23 -16.318 -5.028 1.013 1.00 0.00 N ATOM 318 CA SER A 23 -17.517 -4.939 1.858 1.00 0.00 C ATOM 319 C SER A 23 -17.242 -5.368 3.293 1.00 0.00 C ATOM 320 O SER A 23 -18.133 -5.805 4.009 1.00 0.00 O ATOM 321 CB SER A 23 -18.665 -5.732 1.232 1.00 0.00 C ATOM 322 OG SER A 23 -18.227 -7.019 0.827 1.00 0.00 O ATOM 0 H SER A 23 -15.872 -5.944 1.052 1.00 0.00 H new ATOM 0 HA SER A 23 -17.816 -3.892 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 -19.479 -5.829 1.950 1.00 0.00 H new ATOM 0 HB3 SER A 23 -19.061 -5.191 0.373 1.00 0.00 H new ATOM 0 HG SER A 23 -18.977 -7.510 0.431 1.00 0.00 H new ATOM 328 N TYR A 24 -16.000 -5.193 3.753 1.00 0.00 N ATOM 329 CA TYR A 24 -15.604 -5.551 5.113 1.00 0.00 C ATOM 330 C TYR A 24 -16.246 -4.613 6.135 1.00 0.00 C ATOM 331 O TYR A 24 -16.272 -4.935 7.298 1.00 0.00 O ATOM 332 CB TYR A 24 -14.078 -5.510 5.252 1.00 0.00 C ATOM 333 CG TYR A 24 -13.355 -6.660 4.589 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.475 -6.846 3.204 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.587 -7.559 5.346 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.828 -7.903 2.547 1.00 0.00 C ATOM 337 CE2 TYR A 24 -11.962 -8.638 4.697 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.056 -8.802 3.302 1.00 0.00 C ATOM 339 OH TYR A 24 -11.415 -9.836 2.704 1.00 0.00 O ATOM 0 H TYR A 24 -15.244 -4.800 3.192 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.953 -6.565 5.309 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.713 -4.575 4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.823 -5.500 6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.080 -6.159 2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.478 -7.423 6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.922 -8.024 1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.400 -9.354 5.279 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.487 -9.582 2.518 1.00 0.00 H new ATOM 349 N GLY A 25 -16.739 -3.436 5.745 1.00 0.00 N ATOM 350 CA GLY A 25 -17.416 -2.518 6.661 1.00 0.00 C ATOM 351 C GLY A 25 -16.459 -1.931 7.694 1.00 0.00 C ATOM 352 O GLY A 25 -16.254 -2.422 8.805 1.00 0.00 O ATOM 0 H GLY A 25 -16.680 -3.093 4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.874 -1.710 6.091 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.222 -3.045 7.172 1.00 0.00 H new ATOM 356 N GLY A 26 -15.823 -0.832 7.321 1.00 0.00 N ATOM 357 CA GLY A 26 -14.837 -0.196 8.180 1.00 0.00 C ATOM 358 C GLY A 26 -14.080 0.922 7.509 1.00 0.00 C ATOM 359 O GLY A 26 -12.906 1.094 7.795 1.00 0.00 O ATOM 0 H GLY A 26 -15.972 -0.361 6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.338 0.196 9.065 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.127 -0.949 8.523 1.00 0.00 H new ATOM 363 N CYS A 27 -14.723 1.618 6.578 1.00 0.00 N ATOM 364 CA CYS A 27 -14.134 2.763 5.909 1.00 0.00 C ATOM 365 C CYS A 27 -15.158 3.870 5.751 1.00 0.00 C ATOM 366 O CYS A 27 -16.329 3.585 5.516 1.00 0.00 O ATOM 367 CB CYS A 27 -13.592 2.302 4.561 1.00 0.00 C ATOM 368 SG CYS A 27 -12.168 1.211 4.763 1.00 0.00 S ATOM 0 H CYS A 27 -15.670 1.400 6.268 1.00 0.00 H new ATOM 0 HA CYS A 27 -13.316 3.170 6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -14.376 1.782 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -13.306 3.169 3.966 1.00 0.00 H new ATOM 373 N SER A 28 -14.695 5.118 5.845 1.00 0.00 N ATOM 374 CA SER A 28 -15.554 6.297 5.708 1.00 0.00 C ATOM 375 C SER A 28 -16.219 6.348 4.330 1.00 0.00 C ATOM 376 O SER A 28 -17.402 6.637 4.206 1.00 0.00 O ATOM 377 CB SER A 28 -14.721 7.558 5.957 1.00 0.00 C ATOM 378 OG SER A 28 -15.575 8.629 6.265 1.00 0.00 O ATOM 0 H SER A 28 -13.715 5.340 6.018 1.00 0.00 H new ATOM 0 HA SER A 28 -16.353 6.237 6.447 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.022 7.389 6.776 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.127 7.795 5.074 1.00 0.00 H new ATOM 0 HG SER A 28 -15.043 9.436 6.426 1.00 0.00 H new ATOM 384 N THR A 29 -15.457 6.006 3.291 1.00 0.00 N ATOM 385 CA THR A 29 -15.890 6.037 1.894 1.00 0.00 C ATOM 386 C THR A 29 -16.072 4.621 1.343 1.00 0.00 C ATOM 387 O THR A 29 -17.194 4.167 1.130 1.00 0.00 O ATOM 388 CB THR A 29 -14.864 6.827 1.072 1.00 0.00 C ATOM 389 OG1 THR A 29 -13.581 6.333 1.363 1.00 0.00 O ATOM 390 CG2 THR A 29 -14.719 8.295 1.447 1.00 0.00 C ATOM 0 H THR A 29 -14.493 5.691 3.401 1.00 0.00 H new ATOM 0 HA THR A 29 -16.859 6.531 1.826 1.00 0.00 H new ATOM 0 HB THR A 29 -15.216 6.725 0.045 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.288 5.739 0.641 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.970 8.762 0.807 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.675 8.801 1.314 1.00 0.00 H new ATOM 0 HG23 THR A 29 -14.407 8.375 2.488 1.00 0.00 H new ATOM 398 N VAL A 30 -14.972 3.908 1.077 1.00 0.00 N ATOM 399 CA VAL A 30 -14.966 2.516 0.634 1.00 0.00 C ATOM 400 C VAL A 30 -13.691 1.805 1.097 1.00 0.00 C ATOM 401 O VAL A 30 -12.630 2.400 1.276 1.00 0.00 O ATOM 402 CB VAL A 30 -15.182 2.452 -0.882 1.00 0.00 C ATOM 403 CG1 VAL A 30 -14.015 2.959 -1.717 1.00 0.00 C ATOM 404 CG2 VAL A 30 -15.541 1.064 -1.372 1.00 0.00 C ATOM 0 H VAL A 30 -14.034 4.299 1.168 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.794 1.978 1.096 1.00 0.00 H new ATOM 0 HB VAL A 30 -16.023 3.130 -1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.261 2.874 -2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.819 4.003 -1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.128 2.363 -1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -15.681 1.085 -2.453 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.737 0.371 -1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.464 0.736 -0.893 1.00 0.00 H new ATOM 414 N CYS A 31 -13.799 0.510 1.359 1.00 0.00 N ATOM 415 CA CYS A 31 -12.638 -0.323 1.633 1.00 0.00 C ATOM 416 C CYS A 31 -11.904 -0.647 0.323 1.00 0.00 C ATOM 417 O CYS A 31 -12.557 -1.019 -0.649 1.00 0.00 O ATOM 418 CB CYS A 31 -13.141 -1.601 2.309 1.00 0.00 C ATOM 419 SG CYS A 31 -13.314 -1.691 4.108 1.00 0.00 S ATOM 0 H CYS A 31 -14.688 0.010 1.387 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.932 0.192 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.118 -1.826 1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -12.470 -2.406 2.011 1.00 0.00 H new ATOM 424 N CYS A 32 -10.570 -0.568 0.325 1.00 0.00 N ATOM 425 CA CYS A 32 -9.706 -0.926 -0.798 1.00 0.00 C ATOM 426 C CYS A 32 -8.716 -2.043 -0.433 1.00 0.00 C ATOM 427 O CYS A 32 -8.069 -2.033 0.624 1.00 0.00 O ATOM 428 CB CYS A 32 -8.984 0.331 -1.286 1.00 0.00 C ATOM 429 SG CYS A 32 -8.874 0.405 -3.084 1.00 0.00 S ATOM 0 H CYS A 32 -10.047 -0.242 1.137 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.322 -1.325 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.509 1.213 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.980 0.358 -0.862 1.00 0.00 H new ATOM 434 N ASP A 33 -8.610 -3.040 -1.305 1.00 0.00 N ATOM 435 CA ASP A 33 -7.701 -4.168 -1.141 1.00 0.00 C ATOM 436 C ASP A 33 -6.253 -3.833 -1.473 1.00 0.00 C ATOM 437 O ASP A 33 -5.798 -3.896 -2.611 1.00 0.00 O ATOM 438 CB ASP A 33 -8.153 -5.410 -1.898 1.00 0.00 C ATOM 439 CG ASP A 33 -8.875 -5.134 -3.197 1.00 0.00 C ATOM 440 OD1 ASP A 33 -8.321 -4.427 -4.050 1.00 0.00 O ATOM 441 OD2 ASP A 33 -9.965 -5.713 -3.363 1.00 0.00 O ATOM 0 H ASP A 33 -9.163 -3.087 -2.161 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.740 -4.397 -0.076 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.280 -6.028 -2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.808 -5.994 -1.252 1.00 0.00 H new ATOM 446 N LEU A 34 -5.454 -3.591 -0.436 1.00 0.00 N ATOM 447 CA LEU A 34 -4.046 -3.254 -0.637 1.00 0.00 C ATOM 448 C LEU A 34 -3.304 -4.369 -1.381 1.00 0.00 C ATOM 449 O LEU A 34 -2.439 -4.085 -2.193 1.00 0.00 O ATOM 450 CB LEU A 34 -3.354 -2.986 0.695 1.00 0.00 C ATOM 451 CG LEU A 34 -4.101 -2.014 1.626 1.00 0.00 C ATOM 452 CD1 LEU A 34 -3.713 -2.373 3.045 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.804 -0.548 1.326 1.00 0.00 C ATOM 0 H LEU A 34 -5.751 -3.621 0.539 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.017 -2.349 -1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.219 -3.934 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.359 -2.586 0.498 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.175 -2.120 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.222 -1.706 3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.003 -3.403 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.635 -2.268 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.361 0.085 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.737 -0.362 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.102 -0.318 0.303 1.00 0.00 H new ATOM 465 N SER A 35 -3.669 -5.633 -1.122 1.00 0.00 N ATOM 466 CA SER A 35 -3.071 -6.807 -1.768 1.00 0.00 C ATOM 467 C SER A 35 -3.173 -6.755 -3.294 1.00 0.00 C ATOM 468 O SER A 35 -2.215 -7.121 -3.972 1.00 0.00 O ATOM 469 CB SER A 35 -3.737 -8.091 -1.257 1.00 0.00 C ATOM 470 OG SER A 35 -2.873 -9.202 -1.387 1.00 0.00 O ATOM 0 H SER A 35 -4.398 -5.870 -0.449 1.00 0.00 H new ATOM 0 HA SER A 35 -2.013 -6.804 -1.507 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.018 -7.966 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.655 -8.274 -1.815 1.00 0.00 H new ATOM 0 HG SER A 35 -3.322 -10.006 -1.053 1.00 0.00 H new ATOM 548 N LYS A 41 2.783 -1.922 0.746 1.00 0.00 N ATOM 549 CA LYS A 41 2.300 -2.098 2.118 1.00 0.00 C ATOM 550 C LYS A 41 2.108 -3.554 2.511 1.00 0.00 C ATOM 551 O LYS A 41 2.444 -3.912 3.629 1.00 0.00 O ATOM 552 CB LYS A 41 0.977 -1.371 2.326 1.00 0.00 C ATOM 553 CG LYS A 41 1.148 0.144 2.211 1.00 0.00 C ATOM 554 CD LYS A 41 0.040 0.835 3.010 1.00 0.00 C ATOM 555 CE LYS A 41 -0.004 2.328 2.678 1.00 0.00 C ATOM 556 NZ LYS A 41 0.939 3.114 3.515 1.00 0.00 N ATOM 0 HA LYS A 41 3.079 -1.676 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.252 -1.714 1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.574 -1.620 3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.126 0.442 2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.104 0.449 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.922 0.376 2.782 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.213 0.698 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.239 2.472 1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.017 2.702 2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.877 4.120 3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.692 2.998 4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.909 2.775 3.356 1.00 0.00 H new ATOM 570 N GLY A 42 1.545 -4.389 1.633 1.00 0.00 N ATOM 571 CA GLY A 42 1.330 -5.819 1.895 1.00 0.00 C ATOM 572 C GLY A 42 2.584 -6.569 2.360 1.00 0.00 C ATOM 573 O GLY A 42 2.486 -7.513 3.133 1.00 0.00 O ATOM 0 H GLY A 42 1.222 -4.091 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.555 -5.925 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.954 -6.291 0.987 1.00 0.00 H new ATOM 577 N LYS A 43 3.766 -6.129 1.923 1.00 0.00 N ATOM 578 CA LYS A 43 5.081 -6.631 2.337 1.00 0.00 C ATOM 579 C LYS A 43 5.536 -6.098 3.702 1.00 0.00 C ATOM 580 O LYS A 43 6.693 -6.279 4.049 1.00 0.00 O ATOM 581 CB LYS A 43 6.113 -6.325 1.235 1.00 0.00 C ATOM 582 CG LYS A 43 5.752 -6.936 -0.126 1.00 0.00 C ATOM 583 CD LYS A 43 5.962 -8.450 -0.187 1.00 0.00 C ATOM 584 CE LYS A 43 5.888 -8.889 -1.654 1.00 0.00 C ATOM 585 NZ LYS A 43 7.208 -8.767 -2.318 1.00 0.00 N ATOM 0 H LYS A 43 3.837 -5.377 1.238 1.00 0.00 H new ATOM 0 HA LYS A 43 4.996 -7.710 2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.207 -5.245 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.088 -6.700 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.709 -6.712 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.355 -6.462 -0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.929 -8.717 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.201 -8.963 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.544 -9.922 -1.710 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.155 -8.279 -2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.127 -9.071 -3.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.523 -7.777 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.900 -9.368 -1.827 1.00 0.00 H new ATOM 599 N GLY A 44 4.660 -5.443 4.464 1.00 0.00 N ATOM 600 CA GLY A 44 4.988 -4.797 5.739 1.00 0.00 C ATOM 601 C GLY A 44 6.082 -3.735 5.597 1.00 0.00 C ATOM 602 O GLY A 44 6.942 -3.586 6.463 1.00 0.00 O ATOM 0 H GLY A 44 3.678 -5.343 4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.090 -4.336 6.150 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.312 -5.554 6.453 1.00 0.00 H new ATOM 606 N GLY A 45 6.079 -3.031 4.465 1.00 0.00 N ATOM 607 CA GLY A 45 7.034 -1.979 4.169 1.00 0.00 C ATOM 608 C GLY A 45 6.450 -0.582 4.301 1.00 0.00 C ATOM 609 O GLY A 45 5.290 -0.379 4.674 1.00 0.00 O ATOM 0 H GLY A 45 5.399 -3.183 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.888 -2.073 4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.410 -2.114 3.155 1.00 0.00 H new ATOM 613 N GLU A 46 7.273 0.408 3.970 1.00 0.00 N ATOM 614 CA GLU A 46 6.906 1.817 4.018 1.00 0.00 C ATOM 615 C GLU A 46 7.600 2.632 2.909 1.00 0.00 C ATOM 616 O GLU A 46 8.723 2.361 2.474 1.00 0.00 O ATOM 617 CB GLU A 46 7.246 2.351 5.417 1.00 0.00 C ATOM 618 CG GLU A 46 6.662 3.747 5.697 1.00 0.00 C ATOM 619 CD GLU A 46 7.373 4.464 6.848 1.00 0.00 C ATOM 620 OE1 GLU A 46 8.584 4.201 7.039 1.00 0.00 O ATOM 621 OE2 GLU A 46 6.700 5.311 7.473 1.00 0.00 O ATOM 0 H GLU A 46 8.230 0.250 3.656 1.00 0.00 H new ATOM 0 HA GLU A 46 5.837 1.922 3.834 1.00 0.00 H new ATOM 0 HB2 GLU A 46 6.872 1.652 6.165 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.329 2.389 5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.735 4.355 4.795 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.602 3.653 5.933 1.00 0.00 H new ATOM 628 N CYS A 47 6.936 3.696 2.461 1.00 0.00 N ATOM 629 CA CYS A 47 7.496 4.641 1.507 1.00 0.00 C ATOM 630 C CYS A 47 8.560 5.532 2.155 1.00 0.00 C ATOM 631 O CYS A 47 8.247 6.310 3.053 1.00 0.00 O ATOM 632 CB CYS A 47 6.379 5.501 0.919 1.00 0.00 C ATOM 633 SG CYS A 47 5.219 4.600 -0.138 1.00 0.00 S ATOM 0 H CYS A 47 5.986 3.925 2.755 1.00 0.00 H new ATOM 0 HA CYS A 47 7.979 4.073 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.824 5.962 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.826 6.310 0.341 1.00 0.00 H new ATOM 638 N ASN A 48 9.799 5.457 1.670 1.00 0.00 N ATOM 639 CA ASN A 48 10.915 6.267 2.155 1.00 0.00 C ATOM 640 C ASN A 48 11.439 7.205 1.049 1.00 0.00 C ATOM 641 O ASN A 48 11.392 6.865 -0.137 1.00 0.00 O ATOM 642 CB ASN A 48 12.016 5.354 2.730 1.00 0.00 C ATOM 643 CG ASN A 48 11.642 4.787 4.087 1.00 0.00 C ATOM 644 OD1 ASN A 48 12.220 5.154 5.097 1.00 0.00 O ATOM 645 ND2 ASN A 48 10.660 3.921 4.153 1.00 0.00 N ATOM 0 H ASN A 48 10.059 4.821 0.916 1.00 0.00 H new ATOM 0 HA ASN A 48 10.568 6.910 2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 48 12.205 4.535 2.036 1.00 0.00 H new ATOM 0 HB3 ASN A 48 12.944 5.919 2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.371 3.546 5.056 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.185 3.623 3.301 1.00 0.00 H new ATOM 652 N PRO A 49 11.921 8.406 1.408 1.00 0.00 N ATOM 653 CA PRO A 49 12.500 9.342 0.449 1.00 0.00 C ATOM 654 C PRO A 49 13.816 8.798 -0.109 1.00 0.00 C ATOM 655 O PRO A 49 14.530 8.087 0.588 1.00 0.00 O ATOM 656 CB PRO A 49 12.708 10.643 1.232 1.00 0.00 C ATOM 657 CG PRO A 49 12.839 10.188 2.684 1.00 0.00 C ATOM 658 CD PRO A 49 11.980 8.929 2.763 1.00 0.00 C ATOM 0 HA PRO A 49 11.855 9.501 -0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.601 11.171 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.868 11.325 1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 49 13.877 9.978 2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 49 12.486 10.954 3.374 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.417 8.200 3.445 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.982 9.159 3.138 1.00 0.00 H new ATOM 666 N LEU A 50 14.185 9.205 -1.327 1.00 0.00 N ATOM 667 CA LEU A 50 15.461 8.820 -1.960 1.00 0.00 C ATOM 668 C LEU A 50 16.690 9.260 -1.152 1.00 0.00 C ATOM 669 O LEU A 50 17.745 8.649 -1.270 1.00 0.00 O ATOM 670 CB LEU A 50 15.578 9.437 -3.368 1.00 0.00 C ATOM 671 CG LEU A 50 14.369 9.221 -4.285 1.00 0.00 C ATOM 672 CD1 LEU A 50 14.459 10.109 -5.519 1.00 0.00 C ATOM 673 CD2 LEU A 50 14.205 7.771 -4.725 1.00 0.00 C ATOM 0 H LEU A 50 13.609 9.813 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 50 15.448 7.731 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 50 15.746 10.509 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.460 9.022 -3.855 1.00 0.00 H new ATOM 0 HG LEU A 50 13.494 9.490 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 50 13.590 9.938 -6.154 1.00 0.00 H new ATOM 0 HD12 LEU A 50 14.485 11.155 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 50 15.367 9.870 -6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.332 7.684 -5.372 1.00 0.00 H new ATOM 0 HD22 LEU A 50 15.094 7.453 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.072 7.138 -3.848 1.00 0.00 H new ATOM 685 N ASP A 51 16.539 10.308 -0.339 1.00 0.00 N ATOM 686 CA ASP A 51 17.568 10.804 0.580 1.00 0.00 C ATOM 687 C ASP A 51 17.782 9.881 1.787 1.00 0.00 C ATOM 688 O ASP A 51 18.821 9.922 2.448 1.00 0.00 O ATOM 689 CB ASP A 51 17.152 12.196 1.078 1.00 0.00 C ATOM 690 CG ASP A 51 17.497 13.267 0.052 1.00 0.00 C ATOM 691 OD1 ASP A 51 18.702 13.402 -0.251 1.00 0.00 O ATOM 692 OD2 ASP A 51 16.543 13.919 -0.425 1.00 0.00 O ATOM 0 H ASP A 51 15.676 10.850 -0.300 1.00 0.00 H new ATOM 0 HA ASP A 51 18.510 10.842 0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 51 16.080 12.210 1.277 1.00 0.00 H new ATOM 0 HB3 ASP A 51 17.654 12.414 2.020 1.00 0.00 H new ATOM 697 N ARG A 52 16.793 9.037 2.108 1.00 0.00 N ATOM 698 CA ARG A 52 16.885 8.060 3.186 1.00 0.00 C ATOM 699 C ARG A 52 17.381 6.721 2.658 1.00 0.00 C ATOM 700 O ARG A 52 16.844 6.174 1.704 1.00 0.00 O ATOM 701 CB ARG A 52 15.522 7.921 3.867 1.00 0.00 C ATOM 702 CG ARG A 52 15.574 7.046 5.116 1.00 0.00 C ATOM 703 CD ARG A 52 16.497 7.696 6.159 1.00 0.00 C ATOM 704 NE ARG A 52 16.303 7.116 7.490 1.00 0.00 N ATOM 705 CZ ARG A 52 15.234 7.275 8.251 1.00 0.00 C ATOM 706 NH1 ARG A 52 14.221 8.002 7.866 1.00 0.00 N ATOM 707 NH2 ARG A 52 15.158 6.705 9.415 1.00 0.00 N ATOM 0 H ARG A 52 15.899 9.018 1.617 1.00 0.00 H new ATOM 0 HA ARG A 52 17.608 8.406 3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.153 8.910 4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 52 14.809 7.496 3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.573 6.922 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 52 15.939 6.051 4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 52 17.536 7.569 5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 52 16.304 8.768 6.198 1.00 0.00 H new ATOM 0 HE ARG A 52 17.058 6.540 7.862 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.242 8.465 6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.409 8.107 8.474 1.00 0.00 H new ATOM 0 HH21 ARG A 52 15.928 6.127 9.751 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.328 6.835 9.993 1.00 0.00 H new ATOM 721 N GLN A 53 18.382 6.169 3.334 1.00 0.00 N ATOM 722 CA GLN A 53 18.890 4.837 3.026 1.00 0.00 C ATOM 723 C GLN A 53 17.897 3.757 3.466 1.00 0.00 C ATOM 724 O GLN A 53 17.399 3.794 4.591 1.00 0.00 O ATOM 725 CB GLN A 53 20.276 4.647 3.663 1.00 0.00 C ATOM 726 CG GLN A 53 20.293 4.303 5.169 1.00 0.00 C ATOM 727 CD GLN A 53 19.812 5.447 6.063 1.00 0.00 C ATOM 728 OE1 GLN A 53 18.750 5.472 6.670 1.00 0.00 O ATOM 729 NE2 GLN A 53 20.601 6.488 6.183 1.00 0.00 N ATOM 0 H GLN A 53 18.862 6.629 4.107 1.00 0.00 H new ATOM 0 HA GLN A 53 19.002 4.737 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.795 3.854 3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 53 20.850 5.562 3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 53 19.664 3.429 5.341 1.00 0.00 H new ATOM 0 HG3 GLN A 53 21.307 4.028 5.459 1.00 0.00 H new ATOM 0 HE21 GLN A 53 21.496 6.509 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 53 20.320 7.277 6.765 1.00 0.00 H new ATOM 738 N CYS A 54 17.614 2.785 2.605 1.00 0.00 N ATOM 739 CA CYS A 54 16.781 1.643 2.945 1.00 0.00 C ATOM 740 C CYS A 54 16.872 0.573 1.849 1.00 0.00 C ATOM 741 O CYS A 54 17.615 0.727 0.881 1.00 0.00 O ATOM 742 CB CYS A 54 15.349 2.150 3.170 1.00 0.00 C ATOM 743 SG CYS A 54 14.421 1.322 4.458 1.00 0.00 S ATOM 0 H CYS A 54 17.960 2.770 1.646 1.00 0.00 H new ATOM 0 HA CYS A 54 17.124 1.164 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 54 15.393 3.213 3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 54 14.799 2.055 2.234 1.00 0.00 H new ATOM 748 N LYS A 55 16.181 -0.551 2.042 1.00 0.00 N ATOM 749 CA LYS A 55 16.084 -1.624 1.055 1.00 0.00 C ATOM 750 C LYS A 55 14.739 -1.581 0.348 1.00 0.00 C ATOM 751 O LYS A 55 13.731 -1.997 0.917 1.00 0.00 O ATOM 752 CB LYS A 55 16.302 -2.972 1.740 1.00 0.00 C ATOM 753 CG LYS A 55 16.619 -4.049 0.697 1.00 0.00 C ATOM 754 CD LYS A 55 16.977 -5.348 1.420 1.00 0.00 C ATOM 755 CE LYS A 55 16.758 -6.545 0.495 1.00 0.00 C ATOM 756 NZ LYS A 55 16.957 -7.815 1.231 1.00 0.00 N ATOM 0 H LYS A 55 15.666 -0.743 2.901 1.00 0.00 H new ATOM 0 HA LYS A 55 16.858 -1.487 0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 55 17.120 -2.896 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.411 -3.251 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.761 -4.205 0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.447 -3.729 0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 55 18.017 -5.317 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 55 16.365 -5.455 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.750 -6.512 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 55 17.450 -6.493 -0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.804 -8.617 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 17.927 -7.851 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.280 -7.870 2.019 1.00 0.00 H new ATOM 770 N GLU A 56 14.740 -1.132 -0.896 1.00 0.00 N ATOM 771 CA GLU A 56 13.552 -1.023 -1.729 1.00 0.00 C ATOM 772 C GLU A 56 13.715 -1.831 -3.008 1.00 0.00 C ATOM 773 O GLU A 56 14.768 -1.841 -3.646 1.00 0.00 O ATOM 774 CB GLU A 56 13.227 0.445 -2.024 1.00 0.00 C ATOM 775 CG GLU A 56 14.255 1.137 -2.915 1.00 0.00 C ATOM 776 CD GLU A 56 15.564 1.516 -2.224 1.00 0.00 C ATOM 777 OE1 GLU A 56 15.506 1.832 -1.017 1.00 0.00 O ATOM 778 OE2 GLU A 56 16.555 1.665 -2.972 1.00 0.00 O ATOM 0 H GLU A 56 15.590 -0.825 -1.368 1.00 0.00 H new ATOM 0 HA GLU A 56 12.707 -1.441 -1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.249 0.502 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.153 0.988 -1.081 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.483 0.482 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.805 2.040 -3.327 1.00 0.00 H new ATOM 785 N LEU A 57 12.658 -2.534 -3.397 1.00 0.00 N ATOM 786 CA LEU A 57 12.680 -3.261 -4.655 1.00 0.00 C ATOM 787 C LEU A 57 12.393 -2.285 -5.792 1.00 0.00 C ATOM 788 O LEU A 57 11.454 -1.505 -5.710 1.00 0.00 O ATOM 789 CB LEU A 57 11.676 -4.427 -4.573 1.00 0.00 C ATOM 790 CG LEU A 57 12.090 -5.737 -5.254 1.00 0.00 C ATOM 791 CD1 LEU A 57 11.988 -5.603 -6.765 1.00 0.00 C ATOM 792 CD2 LEU A 57 13.489 -6.179 -4.830 1.00 0.00 C ATOM 0 H LEU A 57 11.790 -2.614 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 57 13.658 -3.699 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 57 11.482 -4.636 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 57 10.734 -4.097 -5.012 1.00 0.00 H new ATOM 0 HG LEU A 57 11.400 -6.516 -4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.285 -6.541 -7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.960 -5.369 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 57 12.646 -4.803 -7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 57 13.745 -7.111 -5.334 1.00 0.00 H new ATOM 0 HD22 LEU A 57 14.212 -5.409 -5.101 1.00 0.00 H new ATOM 0 HD23 LEU A 57 13.511 -6.333 -3.751 1.00 0.00 H new ATOM 804 N GLN A 58 13.133 -2.370 -6.893 1.00 0.00 N ATOM 805 CA GLN A 58 12.841 -1.628 -8.126 1.00 0.00 C ATOM 806 C GLN A 58 11.377 -1.732 -8.583 1.00 0.00 C ATOM 807 O GLN A 58 10.810 -0.750 -9.050 1.00 0.00 O ATOM 808 CB GLN A 58 13.773 -2.080 -9.264 1.00 0.00 C ATOM 809 CG GLN A 58 13.871 -3.609 -9.482 1.00 0.00 C ATOM 810 CD GLN A 58 14.989 -4.256 -8.665 1.00 0.00 C ATOM 811 OE1 GLN A 58 14.798 -5.176 -7.895 1.00 0.00 O ATOM 812 NE2 GLN A 58 16.199 -3.767 -8.750 1.00 0.00 N ATOM 0 H GLN A 58 13.962 -2.961 -6.960 1.00 0.00 H new ATOM 0 HA GLN A 58 13.020 -0.580 -7.888 1.00 0.00 H new ATOM 0 HB2 GLN A 58 13.433 -1.620 -10.192 1.00 0.00 H new ATOM 0 HB3 GLN A 58 14.773 -1.695 -9.065 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.920 -4.070 -9.216 1.00 0.00 H new ATOM 0 HG3 GLN A 58 14.038 -3.810 -10.540 1.00 0.00 H new ATOM 0 HE21 GLN A 58 16.393 -2.994 -9.387 1.00 0.00 H new ATOM 0 HE22 GLN A 58 16.948 -4.158 -8.179 1.00 0.00 H new ATOM 821 N ALA A 59 10.762 -2.907 -8.419 1.00 0.00 N ATOM 822 CA ALA A 59 9.364 -3.147 -8.765 1.00 0.00 C ATOM 823 C ALA A 59 8.398 -2.591 -7.705 1.00 0.00 C ATOM 824 O ALA A 59 7.291 -2.178 -8.027 1.00 0.00 O ATOM 825 CB ALA A 59 9.147 -4.655 -8.965 1.00 0.00 C ATOM 0 H ALA A 59 11.231 -3.728 -8.036 1.00 0.00 H new ATOM 0 HA ALA A 59 9.145 -2.617 -9.692 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.105 -4.841 -9.224 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.790 -5.012 -9.770 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.392 -5.183 -8.044 1.00 0.00 H new ATOM 831 N GLU A 60 8.833 -2.539 -6.444 1.00 0.00 N ATOM 832 CA GLU A 60 8.044 -1.992 -5.339 1.00 0.00 C ATOM 833 C GLU A 60 8.138 -0.458 -5.294 1.00 0.00 C ATOM 834 O GLU A 60 7.191 0.227 -4.915 1.00 0.00 O ATOM 835 CB GLU A 60 8.533 -2.613 -4.018 1.00 0.00 C ATOM 836 CG GLU A 60 7.404 -2.804 -3.011 1.00 0.00 C ATOM 837 CD GLU A 60 6.723 -4.173 -3.190 1.00 0.00 C ATOM 838 OE1 GLU A 60 7.264 -5.194 -2.693 1.00 0.00 O ATOM 839 OE2 GLU A 60 5.661 -4.214 -3.853 1.00 0.00 O ATOM 0 H GLU A 60 9.752 -2.879 -6.159 1.00 0.00 H new ATOM 0 HA GLU A 60 6.994 -2.244 -5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.999 -3.577 -4.224 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.301 -1.974 -3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.799 -2.721 -1.998 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.667 -2.010 -3.132 1.00 0.00 H new ATOM 846 N SER A 61 9.265 0.116 -5.733 1.00 0.00 N ATOM 847 CA SER A 61 9.527 1.557 -5.766 1.00 0.00 C ATOM 848 C SER A 61 8.475 2.293 -6.579 1.00 0.00 C ATOM 849 O SER A 61 8.184 3.438 -6.243 1.00 0.00 O ATOM 850 CB SER A 61 10.918 1.869 -6.334 1.00 0.00 C ATOM 851 OG SER A 61 11.203 3.262 -6.303 1.00 0.00 O ATOM 0 H SER A 61 10.048 -0.433 -6.088 1.00 0.00 H new ATOM 0 HA SER A 61 9.486 1.903 -4.733 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.673 1.331 -5.761 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.980 1.508 -7.361 1.00 0.00 H new ATOM 0 HG SER A 61 12.097 3.421 -6.671 1.00 0.00 H new ATOM 857 N ALA A 62 7.885 1.642 -7.587 1.00 0.00 N ATOM 858 CA ALA A 62 6.793 2.182 -8.387 1.00 0.00 C ATOM 859 C ALA A 62 5.576 2.599 -7.553 1.00 0.00 C ATOM 860 O ALA A 62 4.938 3.592 -7.894 1.00 0.00 O ATOM 861 CB ALA A 62 6.377 1.140 -9.428 1.00 0.00 C ATOM 0 H ALA A 62 8.164 0.703 -7.872 1.00 0.00 H new ATOM 0 HA ALA A 62 7.161 3.089 -8.867 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.560 1.535 -10.032 1.00 0.00 H new ATOM 0 HB2 ALA A 62 7.226 0.910 -10.072 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.048 0.232 -8.923 1.00 0.00 H new ATOM 867 N SER A 63 5.296 1.881 -6.456 1.00 0.00 N ATOM 868 CA SER A 63 4.187 2.170 -5.546 1.00 0.00 C ATOM 869 C SER A 63 4.200 3.619 -5.080 1.00 0.00 C ATOM 870 O SER A 63 3.239 4.354 -5.277 1.00 0.00 O ATOM 871 CB SER A 63 4.258 1.270 -4.321 1.00 0.00 C ATOM 872 OG SER A 63 3.242 1.640 -3.403 1.00 0.00 O ATOM 0 H SER A 63 5.846 1.069 -6.174 1.00 0.00 H new ATOM 0 HA SER A 63 3.267 1.985 -6.100 1.00 0.00 H new ATOM 0 HB2 SER A 63 4.135 0.228 -4.615 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.237 1.355 -3.850 1.00 0.00 H new ATOM 0 HG SER A 63 3.286 1.060 -2.615 1.00 0.00 H new ATOM 878 N CYS A 64 5.278 4.017 -4.400 1.00 0.00 N ATOM 879 CA CYS A 64 5.440 5.387 -3.942 1.00 0.00 C ATOM 880 C CYS A 64 5.823 6.265 -5.139 1.00 0.00 C ATOM 881 O CYS A 64 5.154 7.262 -5.412 1.00 0.00 O ATOM 882 CB CYS A 64 6.465 5.434 -2.795 1.00 0.00 C ATOM 883 SG CYS A 64 6.425 4.015 -1.665 1.00 0.00 S ATOM 0 H CYS A 64 6.053 3.400 -4.156 1.00 0.00 H new ATOM 0 HA CYS A 64 4.508 5.780 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 64 7.464 5.508 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 64 6.298 6.343 -2.217 1.00 0.00 H new ATOM 888 N GLY A 65 6.871 5.858 -5.876 1.00 0.00 N ATOM 889 CA GLY A 65 7.464 6.558 -7.013 1.00 0.00 C ATOM 890 C GLY A 65 7.480 8.063 -6.793 1.00 0.00 C ATOM 891 O GLY A 65 7.662 8.501 -5.671 1.00 0.00 O ATOM 0 H GLY A 65 7.350 4.980 -5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 65 8.482 6.201 -7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 65 6.901 6.327 -7.918 1.00 0.00 H new ATOM 895 N LYS A 66 7.324 8.890 -7.830 1.00 0.00 N ATOM 896 CA LYS A 66 7.258 10.367 -7.665 1.00 0.00 C ATOM 897 C LYS A 66 8.342 10.944 -6.730 1.00 0.00 C ATOM 898 O LYS A 66 8.082 11.780 -5.874 1.00 0.00 O ATOM 899 CB LYS A 66 5.848 10.768 -7.180 1.00 0.00 C ATOM 900 CG LYS A 66 4.787 10.661 -8.272 1.00 0.00 C ATOM 901 CD LYS A 66 3.480 11.304 -7.783 1.00 0.00 C ATOM 902 CE LYS A 66 2.310 10.903 -8.684 1.00 0.00 C ATOM 903 NZ LYS A 66 1.856 9.518 -8.388 1.00 0.00 N ATOM 0 H LYS A 66 7.240 8.575 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 66 7.459 10.802 -8.644 1.00 0.00 H new ATOM 0 HB2 LYS A 66 5.564 10.132 -6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 66 5.876 11.792 -6.808 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.132 11.158 -9.179 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.617 9.615 -8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 66 3.278 10.995 -6.757 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.584 12.389 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 66 1.483 11.598 -8.542 1.00 0.00 H new ATOM 0 HE3 LYS A 66 2.611 10.975 -9.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 0.990 9.314 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 2.600 8.843 -8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 1.660 9.427 -7.371 1.00 0.00 H new ATOM 917 N GLY A 67 9.577 10.470 -6.889 1.00 0.00 N ATOM 918 CA GLY A 67 10.679 10.865 -6.008 1.00 0.00 C ATOM 919 C GLY A 67 10.717 10.138 -4.652 1.00 0.00 C ATOM 920 O GLY A 67 11.367 10.587 -3.716 1.00 0.00 O ATOM 0 H GLY A 67 9.841 9.811 -7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 67 11.621 10.686 -6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 67 10.613 11.938 -5.827 1.00 0.00 H new ATOM 924 N GLN A 68 10.023 9.012 -4.532 1.00 0.00 N ATOM 925 CA GLN A 68 9.908 8.177 -3.341 1.00 0.00 C ATOM 926 C GLN A 68 10.193 6.721 -3.706 1.00 0.00 C ATOM 927 O GLN A 68 9.945 6.265 -4.825 1.00 0.00 O ATOM 928 CB GLN A 68 8.514 8.318 -2.692 1.00 0.00 C ATOM 929 CG GLN A 68 8.153 9.773 -2.349 1.00 0.00 C ATOM 930 CD GLN A 68 7.000 9.837 -1.355 1.00 0.00 C ATOM 931 OE1 GLN A 68 5.834 9.957 -1.689 1.00 0.00 O ATOM 932 NE2 GLN A 68 7.296 9.723 -0.079 1.00 0.00 N ATOM 0 H GLN A 68 9.491 8.633 -5.315 1.00 0.00 H new ATOM 0 HA GLN A 68 10.643 8.511 -2.609 1.00 0.00 H new ATOM 0 HB2 GLN A 68 7.762 7.913 -3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.481 7.718 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.024 10.278 -1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.881 10.307 -3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 68 8.268 9.622 0.212 1.00 0.00 H new ATOM 0 HE22 GLN A 68 6.553 9.735 0.620 1.00 0.00 H new ATOM 941 N LYS A 69 10.713 5.975 -2.740 1.00 0.00 N ATOM 942 CA LYS A 69 11.031 4.553 -2.842 1.00 0.00 C ATOM 943 C LYS A 69 10.167 3.747 -1.883 1.00 0.00 C ATOM 944 O LYS A 69 9.646 4.288 -0.916 1.00 0.00 O ATOM 945 CB LYS A 69 12.522 4.381 -2.537 1.00 0.00 C ATOM 946 CG LYS A 69 13.353 4.477 -3.823 1.00 0.00 C ATOM 947 CD LYS A 69 14.857 4.496 -3.496 1.00 0.00 C ATOM 948 CE LYS A 69 15.705 4.028 -4.684 1.00 0.00 C ATOM 949 NZ LYS A 69 15.574 4.948 -5.840 1.00 0.00 N ATOM 0 H LYS A 69 10.935 6.360 -1.822 1.00 0.00 H new ATOM 0 HA LYS A 69 10.821 4.183 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.845 5.147 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 69 12.692 3.416 -2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 69 13.127 3.631 -4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 69 13.083 5.380 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 69 15.154 5.506 -3.213 1.00 0.00 H new ATOM 0 HD3 LYS A 69 15.050 3.854 -2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 69 16.751 3.966 -4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 69 15.398 3.025 -4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 15.732 4.421 -6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 14.619 5.360 -5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.279 5.709 -5.760 1.00 0.00 H new ATOM 963 N CYS A 70 10.021 2.456 -2.154 1.00 0.00 N ATOM 964 CA CYS A 70 9.233 1.549 -1.316 1.00 0.00 C ATOM 965 C CYS A 70 10.139 0.594 -0.538 1.00 0.00 C ATOM 966 O CYS A 70 10.529 -0.451 -1.066 1.00 0.00 O ATOM 967 CB CYS A 70 8.233 0.764 -2.155 1.00 0.00 C ATOM 968 SG CYS A 70 7.139 -0.175 -1.057 1.00 0.00 S ATOM 0 H CYS A 70 10.446 2.003 -2.963 1.00 0.00 H new ATOM 0 HA CYS A 70 8.680 2.157 -0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.649 1.443 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.758 0.088 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 70 6.053 -0.494 -1.696 1.00 0.00 H new ATOM 973 N CYS A 71 10.505 0.973 0.684 1.00 0.00 N ATOM 974 CA CYS A 71 11.318 0.118 1.534 1.00 0.00 C ATOM 975 C CYS A 71 10.469 -0.937 2.253 1.00 0.00 C ATOM 976 O CYS A 71 9.253 -0.799 2.360 1.00 0.00 O ATOM 977 CB CYS A 71 12.132 0.975 2.504 1.00 0.00 C ATOM 978 SG CYS A 71 13.294 -0.014 3.487 1.00 0.00 S ATOM 0 H CYS A 71 10.250 1.867 1.104 1.00 0.00 H new ATOM 0 HA CYS A 71 12.018 -0.437 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 71 12.684 1.730 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 71 11.455 1.506 3.172 1.00 0.00 H new ATOM 983 N VAL A 72 11.114 -1.971 2.789 1.00 0.00 N ATOM 984 CA VAL A 72 10.500 -3.000 3.625 1.00 0.00 C ATOM 985 C VAL A 72 11.184 -3.103 4.988 1.00 0.00 C ATOM 986 O VAL A 72 12.409 -3.003 5.089 1.00 0.00 O ATOM 987 CB VAL A 72 10.481 -4.337 2.876 1.00 0.00 C ATOM 988 CG1 VAL A 72 11.877 -4.954 2.736 1.00 0.00 C ATOM 989 CG2 VAL A 72 9.521 -5.340 3.518 1.00 0.00 C ATOM 0 H VAL A 72 12.113 -2.120 2.648 1.00 0.00 H new ATOM 0 HA VAL A 72 9.468 -2.716 3.829 1.00 0.00 H new ATOM 0 HB VAL A 72 10.118 -4.109 1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.805 -5.899 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 72 12.523 -4.271 2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 72 12.297 -5.131 3.726 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.539 -6.273 2.955 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.828 -5.531 4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 72 8.510 -4.932 3.511 1.00 0.00 H new ATOM 999 N TRP A 73 10.388 -3.379 6.021 1.00 0.00 N ATOM 1000 CA TRP A 73 10.855 -3.643 7.375 1.00 0.00 C ATOM 1001 C TRP A 73 10.621 -5.100 7.785 1.00 0.00 C ATOM 1002 O TRP A 73 10.182 -5.936 6.999 1.00 0.00 O ATOM 1003 CB TRP A 73 10.204 -2.634 8.332 1.00 0.00 C ATOM 1004 CG TRP A 73 10.487 -1.205 7.992 1.00 0.00 C ATOM 1005 CD1 TRP A 73 9.564 -0.245 7.752 1.00 0.00 C ATOM 1006 CD2 TRP A 73 11.789 -0.563 7.841 1.00 0.00 C ATOM 1007 NE1 TRP A 73 10.202 0.951 7.469 1.00 0.00 N ATOM 1008 CE2 TRP A 73 11.575 0.808 7.518 1.00 0.00 C ATOM 1009 CE3 TRP A 73 13.128 -1.008 7.945 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 12.639 1.700 7.334 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 14.202 -0.123 7.756 1.00 0.00 C ATOM 1012 CH2 TRP A 73 13.958 1.234 7.478 1.00 0.00 C ATOM 0 H TRP A 73 9.373 -3.426 5.933 1.00 0.00 H new ATOM 0 HA TRP A 73 11.935 -3.507 7.422 1.00 0.00 H new ATOM 0 HB2 TRP A 73 9.125 -2.791 8.330 1.00 0.00 H new ATOM 0 HB3 TRP A 73 10.553 -2.832 9.345 1.00 0.00 H new ATOM 0 HD1 TRP A 73 8.494 -0.389 7.777 1.00 0.00 H new ATOM 0 HE1 TRP A 73 9.721 1.824 7.253 1.00 0.00 H new ATOM 0 HE3 TRP A 73 13.327 -2.045 8.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 12.449 2.733 7.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 15.217 -0.485 7.824 1.00 0.00 H new ATOM 0 HH2 TRP A 73 14.786 1.920 7.375 1.00 0.00 H new