USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 353 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 Set 1.1: A 12 TYR OH : rot -6:sc= 1.19 USER MOD Set 1.2: A 48 GLN : amide:sc= 1.72 K(o=2.9,f=-0.68) USER MOD Single : A 9 ASN : amide:sc= 0.977 K(o=0.98,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 1.13 (180deg=0.00957) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.129 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 1.9 (180deg=1.8) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -144:sc= -0.129 (180deg=-0.94) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0428) USER MOD Single : A 47 HIS : no HE2:sc= 0.49 K(o=0.49,f=-4.6!) USER MOD Single : A 57 TYR OH : rot 117:sc= 1.26 USER MOD Single : A 59 ASN : amide:sc= 0.595 K(o=0.6,f=-3.3) USER MOD Single : A 60 LYS NZ :NH3+ -169:sc=-0.000721 (180deg=-0.132) USER MOD Single : A 63 LYS NZ :NH3+ 154:sc= 2.07 (180deg=1.18) USER MOD Single : A 66 SER OG : rot 180:sc= 0.00665 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -2.649 8.499 -9.863 1.00 0.00 N ATOM 84 CA CYS A 6 -3.111 8.433 -8.488 1.00 0.00 C ATOM 85 C CYS A 6 -4.493 7.773 -8.451 1.00 0.00 C ATOM 86 O CYS A 6 -4.651 6.697 -9.030 1.00 0.00 O ATOM 87 CB CYS A 6 -3.022 9.819 -7.841 1.00 0.00 C ATOM 88 SG CYS A 6 -1.455 10.661 -8.145 1.00 0.00 S ATOM 0 HA CYS A 6 -2.469 7.799 -7.877 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.836 10.439 -8.217 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.168 9.718 -6.765 1.00 0.00 H new ATOM 93 N GLY A 7 -5.494 8.389 -7.813 1.00 0.00 N ATOM 94 CA GLY A 7 -6.847 7.853 -7.790 1.00 0.00 C ATOM 95 C GLY A 7 -7.813 8.866 -7.186 1.00 0.00 C ATOM 96 O GLY A 7 -8.691 9.381 -7.875 1.00 0.00 O ATOM 0 H GLY A 7 -5.384 9.266 -7.304 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.162 7.601 -8.803 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.869 6.930 -7.210 1.00 0.00 H new ATOM 100 N GLU A 8 -7.643 9.159 -5.895 1.00 0.00 N ATOM 101 CA GLU A 8 -8.397 10.198 -5.210 1.00 0.00 C ATOM 102 C GLU A 8 -7.772 11.565 -5.528 1.00 0.00 C ATOM 103 O GLU A 8 -6.832 11.654 -6.321 1.00 0.00 O ATOM 104 CB GLU A 8 -8.415 9.900 -3.697 1.00 0.00 C ATOM 105 CG GLU A 8 -8.898 8.477 -3.372 1.00 0.00 C ATOM 106 CD GLU A 8 -10.328 8.211 -3.829 1.00 0.00 C ATOM 107 OE1 GLU A 8 -11.155 9.138 -3.685 1.00 0.00 O ATOM 108 OE2 GLU A 8 -10.576 7.073 -4.280 1.00 0.00 O ATOM 0 H GLU A 8 -6.973 8.676 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.431 10.218 -5.554 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.412 10.039 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.063 10.621 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.232 7.757 -3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.830 8.314 -2.296 1.00 0.00 H new ATOM 115 N ASN A 9 -8.243 12.628 -4.867 1.00 0.00 N ATOM 116 CA ASN A 9 -7.616 13.947 -4.939 1.00 0.00 C ATOM 117 C ASN A 9 -6.268 13.917 -4.212 1.00 0.00 C ATOM 118 O ASN A 9 -6.143 14.388 -3.084 1.00 0.00 O ATOM 119 CB ASN A 9 -8.539 15.020 -4.349 1.00 0.00 C ATOM 120 CG ASN A 9 -7.863 16.390 -4.363 1.00 0.00 C ATOM 121 OD1 ASN A 9 -7.000 16.656 -5.193 1.00 0.00 O ATOM 122 ND2 ASN A 9 -8.232 17.271 -3.441 1.00 0.00 N ATOM 0 H ASN A 9 -9.068 12.596 -4.269 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.443 14.202 -5.984 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.466 15.062 -4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.807 14.753 -3.327 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.795 18.192 -3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.952 17.027 -2.761 1.00 0.00 H new ATOM 129 N GLU A 10 -5.271 13.307 -4.845 1.00 0.00 N ATOM 130 CA GLU A 10 -3.956 13.066 -4.278 1.00 0.00 C ATOM 131 C GLU A 10 -2.928 14.032 -4.871 1.00 0.00 C ATOM 132 O GLU A 10 -3.261 14.895 -5.682 1.00 0.00 O ATOM 133 CB GLU A 10 -3.584 11.608 -4.554 1.00 0.00 C ATOM 134 CG GLU A 10 -4.553 10.619 -3.895 1.00 0.00 C ATOM 135 CD GLU A 10 -4.261 9.177 -4.293 1.00 0.00 C ATOM 136 OE1 GLU A 10 -3.071 8.802 -4.250 1.00 0.00 O ATOM 137 OE2 GLU A 10 -5.233 8.484 -4.665 1.00 0.00 O ATOM 0 H GLU A 10 -5.363 12.957 -5.798 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.967 13.241 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.572 11.437 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.574 11.419 -4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.487 10.716 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.575 10.872 -4.176 1.00 0.00 H new ATOM 144 N LYS A 11 -1.667 13.854 -4.475 1.00 0.00 N ATOM 145 CA LYS A 11 -0.489 14.523 -4.993 1.00 0.00 C ATOM 146 C LYS A 11 0.703 13.595 -4.784 1.00 0.00 C ATOM 147 O LYS A 11 0.651 12.727 -3.911 1.00 0.00 O ATOM 148 CB LYS A 11 -0.316 15.885 -4.306 1.00 0.00 C ATOM 149 CG LYS A 11 -0.249 15.845 -2.766 1.00 0.00 C ATOM 150 CD LYS A 11 1.148 15.563 -2.193 1.00 0.00 C ATOM 151 CE LYS A 11 1.118 15.450 -0.662 1.00 0.00 C ATOM 152 NZ LYS A 11 0.301 14.309 -0.205 1.00 0.00 N ATOM 0 H LYS A 11 -1.434 13.193 -3.734 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.582 14.730 -6.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.597 16.349 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.145 16.529 -4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.601 16.800 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.936 15.080 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.537 14.638 -2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.830 16.361 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.136 15.340 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.721 16.372 -0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.708 13.919 0.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.671 14.630 -0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.290 13.573 -0.940 1.00 0.00 H new ATOM 166 N TYR A 12 1.760 13.749 -5.583 1.00 0.00 N ATOM 167 CA TYR A 12 2.958 12.938 -5.444 1.00 0.00 C ATOM 168 C TYR A 12 3.669 13.295 -4.139 1.00 0.00 C ATOM 169 O TYR A 12 4.120 14.427 -3.978 1.00 0.00 O ATOM 170 CB TYR A 12 3.872 13.135 -6.655 1.00 0.00 C ATOM 171 CG TYR A 12 5.126 12.282 -6.622 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.034 10.885 -6.775 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.391 12.885 -6.482 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.202 10.108 -6.881 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.555 12.106 -6.579 1.00 0.00 C ATOM 176 CZ TYR A 12 7.463 10.726 -6.826 1.00 0.00 C ATOM 177 OH TYR A 12 8.600 10.007 -7.043 1.00 0.00 O ATOM 0 H TYR A 12 1.805 14.435 -6.337 1.00 0.00 H new ATOM 0 HA TYR A 12 2.685 11.883 -5.406 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.312 12.906 -7.562 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.160 14.185 -6.714 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.065 10.409 -6.811 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.466 13.947 -6.300 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.130 9.038 -7.005 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.524 12.569 -6.463 1.00 0.00 H new ATOM 0 HH TYR A 12 8.375 9.057 -7.128 1.00 0.00 H new ATOM 187 N ASP A 13 3.762 12.340 -3.212 1.00 0.00 N ATOM 188 CA ASP A 13 4.498 12.472 -1.968 1.00 0.00 C ATOM 189 C ASP A 13 5.808 11.703 -2.123 1.00 0.00 C ATOM 190 O ASP A 13 5.806 10.540 -2.530 1.00 0.00 O ATOM 191 CB ASP A 13 3.661 11.892 -0.820 1.00 0.00 C ATOM 192 CG ASP A 13 4.372 11.939 0.529 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.264 12.799 0.687 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.003 11.109 1.388 1.00 0.00 O ATOM 0 H ASP A 13 3.312 11.430 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 13 4.707 13.518 -1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.724 12.444 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.405 10.858 -1.052 1.00 0.00 H new ATOM 199 N SER A 14 6.936 12.317 -1.771 1.00 0.00 N ATOM 200 CA SER A 14 8.241 11.677 -1.838 1.00 0.00 C ATOM 201 C SER A 14 8.454 10.697 -0.676 1.00 0.00 C ATOM 202 O SER A 14 9.538 10.656 -0.103 1.00 0.00 O ATOM 203 CB SER A 14 9.314 12.773 -1.841 1.00 0.00 C ATOM 204 OG SER A 14 8.945 13.798 -2.745 1.00 0.00 O ATOM 0 H SER A 14 6.967 13.278 -1.430 1.00 0.00 H new ATOM 0 HA SER A 14 8.308 11.088 -2.753 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.431 13.184 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.278 12.352 -2.127 1.00 0.00 H new ATOM 0 HG SER A 14 9.631 14.498 -2.744 1.00 0.00 H new ATOM 210 N CYS A 15 7.444 9.882 -0.361 1.00 0.00 N ATOM 211 CA CYS A 15 7.457 8.819 0.631 1.00 0.00 C ATOM 212 C CYS A 15 6.386 7.815 0.198 1.00 0.00 C ATOM 213 O CYS A 15 5.589 8.135 -0.676 1.00 0.00 O ATOM 214 CB CYS A 15 7.156 9.340 2.034 1.00 0.00 C ATOM 215 SG CYS A 15 8.458 10.207 2.963 1.00 0.00 S ATOM 0 H CYS A 15 6.539 9.957 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 15 8.446 8.364 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.304 10.016 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.835 8.490 2.637 1.00 0.00 H new ATOM 220 N GLY A 16 6.377 6.610 0.775 1.00 0.00 N ATOM 221 CA GLY A 16 5.574 5.498 0.295 1.00 0.00 C ATOM 222 C GLY A 16 4.107 5.495 0.722 1.00 0.00 C ATOM 223 O GLY A 16 3.494 6.539 0.926 1.00 0.00 O ATOM 0 H GLY A 16 6.936 6.384 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.614 5.491 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.033 4.570 0.637 1.00 0.00 H new ATOM 227 N SER A 17 3.568 4.275 0.821 1.00 0.00 N ATOM 228 CA SER A 17 2.184 3.856 0.992 1.00 0.00 C ATOM 229 C SER A 17 1.352 4.571 2.066 1.00 0.00 C ATOM 230 O SER A 17 0.859 3.926 2.990 1.00 0.00 O ATOM 231 CB SER A 17 2.228 2.344 1.242 1.00 0.00 C ATOM 232 OG SER A 17 3.225 1.766 0.411 1.00 0.00 O ATOM 0 H SER A 17 4.177 3.458 0.777 1.00 0.00 H new ATOM 0 HA SER A 17 1.651 4.139 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.448 2.142 2.290 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.256 1.899 1.029 1.00 0.00 H new ATOM 0 HG SER A 17 3.260 0.799 0.567 1.00 0.00 H new ATOM 238 N LYS A 18 1.115 5.871 1.899 1.00 0.00 N ATOM 239 CA LYS A 18 0.247 6.714 2.714 1.00 0.00 C ATOM 240 C LYS A 18 0.808 6.889 4.134 1.00 0.00 C ATOM 241 O LYS A 18 1.274 7.970 4.491 1.00 0.00 O ATOM 242 CB LYS A 18 -1.222 6.226 2.728 1.00 0.00 C ATOM 243 CG LYS A 18 -1.754 5.514 1.475 1.00 0.00 C ATOM 244 CD LYS A 18 -1.664 6.354 0.197 1.00 0.00 C ATOM 245 CE LYS A 18 -2.278 5.606 -0.992 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.459 6.496 -2.152 1.00 0.00 N ATOM 0 H LYS A 18 1.553 6.396 1.142 1.00 0.00 H new ATOM 0 HA LYS A 18 0.233 7.696 2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.342 5.549 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.860 7.089 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.195 4.589 1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.794 5.235 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.182 7.302 0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.621 6.590 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.635 4.771 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.240 5.185 -0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.731 5.933 -2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.206 7.189 -1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.568 6.995 -2.349 1.00 0.00 H new ATOM 260 N GLU A 19 0.756 5.814 4.929 1.00 0.00 N ATOM 261 CA GLU A 19 1.106 5.722 6.338 1.00 0.00 C ATOM 262 C GLU A 19 0.883 7.027 7.109 1.00 0.00 C ATOM 263 O GLU A 19 -0.229 7.304 7.550 1.00 0.00 O ATOM 264 CB GLU A 19 2.531 5.151 6.486 1.00 0.00 C ATOM 265 CG GLU A 19 2.608 3.654 6.147 1.00 0.00 C ATOM 266 CD GLU A 19 1.732 2.787 7.045 1.00 0.00 C ATOM 267 OE1 GLU A 19 2.128 2.604 8.217 1.00 0.00 O ATOM 268 OE2 GLU A 19 0.682 2.326 6.547 1.00 0.00 O ATOM 0 H GLU A 19 0.441 4.915 4.566 1.00 0.00 H new ATOM 0 HA GLU A 19 0.416 5.023 6.812 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.208 5.702 5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.876 5.306 7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.309 3.508 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.643 3.322 6.231 1.00 0.00 H new ATOM 275 N CYS A 20 1.951 7.796 7.324 1.00 0.00 N ATOM 276 CA CYS A 20 1.927 8.958 8.202 1.00 0.00 C ATOM 277 C CYS A 20 1.567 10.243 7.455 1.00 0.00 C ATOM 278 O CYS A 20 1.239 11.250 8.084 1.00 0.00 O ATOM 279 CB CYS A 20 3.278 9.082 8.903 1.00 0.00 C ATOM 280 SG CYS A 20 3.220 9.682 10.597 1.00 0.00 S ATOM 0 H CYS A 20 2.859 7.627 6.891 1.00 0.00 H new ATOM 0 HA CYS A 20 1.144 8.812 8.946 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.761 8.105 8.899 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.910 9.752 8.320 1.00 0.00 H new ATOM 0 HG CYS A 20 4.426 9.740 11.078 1.00 0.00 H new ATOM 285 N ASP A 21 1.661 10.247 6.121 1.00 0.00 N ATOM 286 CA ASP A 21 1.427 11.458 5.350 1.00 0.00 C ATOM 287 C ASP A 21 -0.061 11.785 5.349 1.00 0.00 C ATOM 288 O ASP A 21 -0.868 10.965 4.921 1.00 0.00 O ATOM 289 CB ASP A 21 1.975 11.338 3.926 1.00 0.00 C ATOM 290 CG ASP A 21 1.806 12.657 3.178 1.00 0.00 C ATOM 291 OD1 ASP A 21 2.410 13.646 3.651 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.072 12.668 2.167 1.00 0.00 O ATOM 0 H ASP A 21 1.896 9.427 5.562 1.00 0.00 H new ATOM 0 HA ASP A 21 1.967 12.279 5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.029 11.063 3.957 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.453 10.542 3.395 1.00 0.00 H new ATOM 297 N LYS A 22 -0.417 12.981 5.824 1.00 0.00 N ATOM 298 CA LYS A 22 -1.789 13.393 6.093 1.00 0.00 C ATOM 299 C LYS A 22 -2.588 12.288 6.795 1.00 0.00 C ATOM 300 O LYS A 22 -3.732 11.999 6.435 1.00 0.00 O ATOM 301 CB LYS A 22 -2.451 13.842 4.782 1.00 0.00 C ATOM 302 CG LYS A 22 -1.661 14.932 4.042 1.00 0.00 C ATOM 303 CD LYS A 22 -1.434 16.208 4.870 1.00 0.00 C ATOM 304 CE LYS A 22 -2.762 16.828 5.326 1.00 0.00 C ATOM 305 NZ LYS A 22 -2.574 18.169 5.904 1.00 0.00 N ATOM 0 H LYS A 22 0.265 13.709 6.037 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.776 14.237 6.782 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.565 12.978 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.453 14.213 4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.694 14.527 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.192 15.194 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.823 15.973 5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.878 16.934 4.277 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.443 16.891 4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.232 16.178 6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.495 18.552 6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.945 18.106 6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.150 18.797 5.192 1.00 0.00 H new ATOM 319 N LYS A 23 -1.986 11.695 7.831 1.00 0.00 N ATOM 320 CA LYS A 23 -2.637 10.684 8.648 1.00 0.00 C ATOM 321 C LYS A 23 -3.954 11.195 9.231 1.00 0.00 C ATOM 322 O LYS A 23 -4.025 12.330 9.703 1.00 0.00 O ATOM 323 CB LYS A 23 -1.687 10.177 9.744 1.00 0.00 C ATOM 324 CG LYS A 23 -1.427 11.103 10.943 1.00 0.00 C ATOM 325 CD LYS A 23 -0.809 12.461 10.584 1.00 0.00 C ATOM 326 CE LYS A 23 -0.280 13.187 11.827 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.276 13.208 12.910 1.00 0.00 N ATOM 0 H LYS A 23 -1.032 11.908 8.121 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.884 9.839 8.005 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.085 9.237 10.126 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.727 9.951 9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.369 11.274 11.463 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.765 10.592 11.642 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.005 12.315 9.874 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.556 13.082 10.090 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.628 12.695 12.177 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.008 14.209 11.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.212 14.110 13.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.229 13.106 12.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.092 12.423 13.566 1.00 0.00 H new ATOM 341 N CYS A 24 -5.001 10.363 9.226 1.00 0.00 N ATOM 342 CA CYS A 24 -6.218 10.694 9.956 1.00 0.00 C ATOM 343 C CYS A 24 -5.981 10.460 11.453 1.00 0.00 C ATOM 344 O CYS A 24 -5.370 9.473 11.863 1.00 0.00 O ATOM 345 CB CYS A 24 -7.433 9.937 9.422 1.00 0.00 C ATOM 346 SG CYS A 24 -8.851 10.006 10.542 1.00 0.00 S ATOM 0 H CYS A 24 -5.027 9.471 8.732 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.452 11.748 9.805 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.719 10.353 8.456 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.160 8.895 9.252 1.00 0.00 H new ATOM 351 N LYS A 25 -6.420 11.430 12.253 1.00 0.00 N ATOM 352 CA LYS A 25 -6.149 11.587 13.667 1.00 0.00 C ATOM 353 C LYS A 25 -6.700 10.470 14.554 1.00 0.00 C ATOM 354 O LYS A 25 -7.693 10.643 15.253 1.00 0.00 O ATOM 355 CB LYS A 25 -6.651 12.972 14.108 1.00 0.00 C ATOM 356 CG LYS A 25 -6.134 14.126 13.231 1.00 0.00 C ATOM 357 CD LYS A 25 -4.680 13.923 12.778 1.00 0.00 C ATOM 358 CE LYS A 25 -4.109 15.200 12.151 1.00 0.00 C ATOM 359 NZ LYS A 25 -3.782 16.205 13.180 1.00 0.00 N ATOM 0 H LYS A 25 -7.017 12.177 11.897 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.070 11.511 13.802 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.741 12.976 14.092 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.347 13.147 15.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.773 14.224 12.353 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.210 15.061 13.786 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.069 13.629 13.631 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.632 13.108 12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.213 14.957 11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.831 15.617 11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.290 17.007 12.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.658 16.541 13.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.167 15.776 13.901 1.00 0.00 H new ATOM 615 N VAL A 43 6.499 9.322 7.263 1.00 0.00 N ATOM 616 CA VAL A 43 5.843 8.183 6.615 1.00 0.00 C ATOM 617 C VAL A 43 6.393 6.808 7.024 1.00 0.00 C ATOM 618 O VAL A 43 5.679 5.817 6.876 1.00 0.00 O ATOM 619 CB VAL A 43 5.786 8.387 5.090 1.00 0.00 C ATOM 620 CG1 VAL A 43 4.788 7.452 4.397 1.00 0.00 C ATOM 621 CG2 VAL A 43 5.344 9.828 4.789 1.00 0.00 C ATOM 0 HA VAL A 43 4.820 8.163 6.990 1.00 0.00 H new ATOM 0 HB VAL A 43 6.785 8.171 4.710 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.794 7.644 3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.072 6.416 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.788 7.630 4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 43 5.302 9.978 3.710 1.00 0.00 H new ATOM 0 HG22 VAL A 43 4.358 10.003 5.218 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.059 10.526 5.225 1.00 0.00 H new ATOM 631 N ARG A 44 7.629 6.725 7.526 1.00 0.00 N ATOM 632 CA ARG A 44 8.327 5.503 7.908 1.00 0.00 C ATOM 633 C ARG A 44 8.706 4.714 6.653 1.00 0.00 C ATOM 634 O ARG A 44 9.886 4.595 6.329 1.00 0.00 O ATOM 635 CB ARG A 44 7.539 4.688 8.949 1.00 0.00 C ATOM 636 CG ARG A 44 7.316 5.506 10.231 1.00 0.00 C ATOM 637 CD ARG A 44 6.367 4.813 11.217 1.00 0.00 C ATOM 638 NE ARG A 44 4.953 5.055 10.886 1.00 0.00 N ATOM 639 CZ ARG A 44 4.131 4.238 10.211 1.00 0.00 C ATOM 640 NH1 ARG A 44 4.568 3.099 9.664 1.00 0.00 N ATOM 641 NH2 ARG A 44 2.843 4.558 10.078 1.00 0.00 N ATOM 0 H ARG A 44 8.197 7.557 7.684 1.00 0.00 H new ATOM 0 HA ARG A 44 9.256 5.762 8.416 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.577 4.390 8.531 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.081 3.773 9.186 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.276 5.680 10.718 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.910 6.483 9.968 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.561 3.740 11.214 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.569 5.171 12.227 1.00 0.00 H new ATOM 0 HE ARG A 44 4.556 5.939 11.204 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.548 2.833 9.755 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.921 2.496 9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.487 5.421 10.489 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.214 3.940 9.565 1.00 0.00 H new ATOM 655 N VAL A 45 7.717 4.233 5.895 1.00 0.00 N ATOM 656 CA VAL A 45 7.936 3.592 4.602 1.00 0.00 C ATOM 657 C VAL A 45 8.239 4.664 3.542 1.00 0.00 C ATOM 658 O VAL A 45 7.528 4.821 2.554 1.00 0.00 O ATOM 659 CB VAL A 45 6.743 2.662 4.279 1.00 0.00 C ATOM 660 CG1 VAL A 45 5.398 3.377 4.084 1.00 0.00 C ATOM 661 CG2 VAL A 45 7.021 1.769 3.067 1.00 0.00 C ATOM 0 H VAL A 45 6.735 4.279 6.166 1.00 0.00 H new ATOM 0 HA VAL A 45 8.813 2.944 4.617 1.00 0.00 H new ATOM 0 HB VAL A 45 6.646 2.051 5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.624 2.642 3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.137 3.915 4.995 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.477 4.082 3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.156 1.133 2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.212 2.391 2.193 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.893 1.146 3.267 1.00 0.00 H new ATOM 671 N CYS A 46 9.289 5.463 3.742 1.00 0.00 N ATOM 672 CA CYS A 46 9.505 6.626 2.891 1.00 0.00 C ATOM 673 C CYS A 46 10.151 6.261 1.548 1.00 0.00 C ATOM 674 O CYS A 46 11.334 6.510 1.336 1.00 0.00 O ATOM 675 CB CYS A 46 10.279 7.729 3.608 1.00 0.00 C ATOM 676 SG CYS A 46 10.285 9.238 2.610 1.00 0.00 S ATOM 0 H CYS A 46 9.989 5.327 4.472 1.00 0.00 H new ATOM 0 HA CYS A 46 8.516 7.024 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.826 7.928 4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.302 7.403 3.794 1.00 0.00 H new ATOM 681 N HIS A 47 9.367 5.684 0.629 1.00 0.00 N ATOM 682 CA HIS A 47 9.804 5.399 -0.734 1.00 0.00 C ATOM 683 C HIS A 47 8.709 5.710 -1.773 1.00 0.00 C ATOM 684 O HIS A 47 8.150 4.802 -2.370 1.00 0.00 O ATOM 685 CB HIS A 47 10.369 3.968 -0.814 1.00 0.00 C ATOM 686 CG HIS A 47 9.427 2.858 -0.411 1.00 0.00 C ATOM 687 ND1 HIS A 47 8.230 2.567 -1.019 1.00 0.00 N ATOM 688 CD2 HIS A 47 9.677 1.855 0.487 1.00 0.00 C ATOM 689 CE1 HIS A 47 7.757 1.433 -0.492 1.00 0.00 C ATOM 690 NE2 HIS A 47 8.607 0.953 0.431 1.00 0.00 N ATOM 0 H HIS A 47 8.405 5.401 0.817 1.00 0.00 H new ATOM 0 HA HIS A 47 10.619 6.073 -0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.697 3.785 -1.837 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.255 3.913 -0.181 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.779 3.121 -1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.545 1.774 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.823 0.968 -0.769 1.00 0.00 H new ATOM 698 N GLN A 48 8.463 7.003 -2.014 1.00 0.00 N ATOM 699 CA GLN A 48 7.628 7.607 -3.064 1.00 0.00 C ATOM 700 C GLN A 48 6.265 6.960 -3.404 1.00 0.00 C ATOM 701 O GLN A 48 6.175 5.796 -3.790 1.00 0.00 O ATOM 702 CB GLN A 48 8.485 7.857 -4.312 1.00 0.00 C ATOM 703 CG GLN A 48 8.753 6.617 -5.184 1.00 0.00 C ATOM 704 CD GLN A 48 7.899 6.636 -6.450 1.00 0.00 C ATOM 705 OE1 GLN A 48 8.251 7.289 -7.428 1.00 0.00 O ATOM 706 NE2 GLN A 48 6.758 5.960 -6.441 1.00 0.00 N ATOM 0 H GLN A 48 8.882 7.722 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 48 7.285 8.540 -2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.994 8.613 -4.925 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.442 8.274 -3.998 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.808 6.581 -5.455 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.540 5.714 -4.612 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.489 5.425 -5.615 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.150 5.975 -7.260 1.00 0.00 H new ATOM 715 N ASP A 49 5.183 7.744 -3.358 1.00 0.00 N ATOM 716 CA ASP A 49 3.837 7.294 -3.696 1.00 0.00 C ATOM 717 C ASP A 49 2.948 8.524 -3.854 1.00 0.00 C ATOM 718 O ASP A 49 3.276 9.588 -3.337 1.00 0.00 O ATOM 719 CB ASP A 49 3.297 6.385 -2.580 1.00 0.00 C ATOM 720 CG ASP A 49 1.874 5.887 -2.830 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.540 5.679 -4.017 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.154 5.708 -1.824 1.00 0.00 O ATOM 0 H ASP A 49 5.223 8.725 -3.080 1.00 0.00 H new ATOM 0 HA ASP A 49 3.849 6.725 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.959 5.526 -2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.322 6.929 -1.636 1.00 0.00 H new ATOM 727 N CYS A 50 1.821 8.404 -4.556 1.00 0.00 N ATOM 728 CA CYS A 50 0.833 9.467 -4.562 1.00 0.00 C ATOM 729 C CYS A 50 -0.057 9.323 -3.327 1.00 0.00 C ATOM 730 O CYS A 50 -0.405 8.200 -2.972 1.00 0.00 O ATOM 731 CB CYS A 50 0.054 9.427 -5.868 1.00 0.00 C ATOM 732 SG CYS A 50 -0.734 10.997 -6.243 1.00 0.00 S ATOM 0 H CYS A 50 1.577 7.589 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 50 1.308 10.447 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.728 9.158 -6.682 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.705 8.647 -5.811 1.00 0.00 H new ATOM 737 N VAL A 51 -0.364 10.423 -2.631 1.00 0.00 N ATOM 738 CA VAL A 51 -1.106 10.416 -1.372 1.00 0.00 C ATOM 739 C VAL A 51 -2.050 11.621 -1.355 1.00 0.00 C ATOM 740 O VAL A 51 -1.771 12.614 -2.024 1.00 0.00 O ATOM 741 CB VAL A 51 -0.131 10.466 -0.176 1.00 0.00 C ATOM 742 CG1 VAL A 51 -0.889 10.322 1.153 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.951 9.380 -0.248 1.00 0.00 C ATOM 0 H VAL A 51 -0.097 11.359 -2.935 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.688 9.498 -1.288 1.00 0.00 H new ATOM 0 HB VAL A 51 0.359 11.439 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.182 10.360 1.981 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.608 11.135 1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.416 9.368 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.608 9.463 0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.480 8.397 -0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.535 9.508 -1.160 1.00 0.00 H new ATOM 753 N CYS A 52 -3.157 11.528 -0.610 1.00 0.00 N ATOM 754 CA CYS A 52 -4.140 12.589 -0.381 1.00 0.00 C ATOM 755 C CYS A 52 -3.536 14.001 -0.341 1.00 0.00 C ATOM 756 O CYS A 52 -2.570 14.256 0.378 1.00 0.00 O ATOM 757 CB CYS A 52 -4.914 12.266 0.899 1.00 0.00 C ATOM 758 SG CYS A 52 -5.902 13.621 1.544 1.00 0.00 S ATOM 0 H CYS A 52 -3.403 10.665 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.816 12.609 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.569 11.417 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.206 11.954 1.666 1.00 0.00 H new ATOM 763 N GLU A 53 -4.108 14.909 -1.144 1.00 0.00 N ATOM 764 CA GLU A 53 -3.734 16.310 -1.220 1.00 0.00 C ATOM 765 C GLU A 53 -3.666 16.937 0.176 1.00 0.00 C ATOM 766 O GLU A 53 -4.568 16.753 0.999 1.00 0.00 O ATOM 767 CB GLU A 53 -4.707 17.047 -2.151 1.00 0.00 C ATOM 768 CG GLU A 53 -4.304 18.507 -2.389 1.00 0.00 C ATOM 769 CD GLU A 53 -5.167 19.149 -3.473 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.376 19.324 -3.205 1.00 0.00 O ATOM 771 OE2 GLU A 53 -4.602 19.451 -4.546 1.00 0.00 O ATOM 0 H GLU A 53 -4.871 14.669 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.733 16.399 -1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.754 16.526 -3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.709 17.016 -1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.403 19.070 -1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.255 18.554 -2.680 1.00 0.00 H new ATOM 778 N GLU A 54 -2.574 17.672 0.420 1.00 0.00 N ATOM 779 CA GLU A 54 -2.179 18.226 1.708 1.00 0.00 C ATOM 780 C GLU A 54 -3.159 19.278 2.238 1.00 0.00 C ATOM 781 O GLU A 54 -2.866 20.469 2.283 1.00 0.00 O ATOM 782 CB GLU A 54 -0.720 18.710 1.646 1.00 0.00 C ATOM 783 CG GLU A 54 -0.406 19.693 0.505 1.00 0.00 C ATOM 784 CD GLU A 54 1.088 19.984 0.442 1.00 0.00 C ATOM 785 OE1 GLU A 54 1.796 19.152 -0.166 1.00 0.00 O ATOM 786 OE2 GLU A 54 1.495 21.020 1.011 1.00 0.00 O ATOM 0 H GLU A 54 -1.911 17.905 -0.319 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.227 17.429 2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.471 19.187 2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.069 17.841 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.741 19.275 -0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.957 20.622 0.656 1.00 0.00 H new ATOM 793 N GLY A 55 -4.320 18.805 2.682 1.00 0.00 N ATOM 794 CA GLY A 55 -5.390 19.602 3.254 1.00 0.00 C ATOM 795 C GLY A 55 -6.409 18.681 3.919 1.00 0.00 C ATOM 796 O GLY A 55 -6.841 18.942 5.044 1.00 0.00 O ATOM 0 H GLY A 55 -4.546 17.811 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.986 20.303 3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -5.872 20.195 2.477 1.00 0.00 H new ATOM 800 N PHE A 56 -6.772 17.592 3.233 1.00 0.00 N ATOM 801 CA PHE A 56 -7.689 16.592 3.761 1.00 0.00 C ATOM 802 C PHE A 56 -6.852 15.484 4.411 1.00 0.00 C ATOM 803 O PHE A 56 -5.664 15.699 4.652 1.00 0.00 O ATOM 804 CB PHE A 56 -8.588 16.074 2.632 1.00 0.00 C ATOM 805 CG PHE A 56 -9.041 17.093 1.601 1.00 0.00 C ATOM 806 CD1 PHE A 56 -8.175 17.484 0.561 1.00 0.00 C ATOM 807 CD2 PHE A 56 -10.357 17.590 1.630 1.00 0.00 C ATOM 808 CE1 PHE A 56 -8.604 18.400 -0.410 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.795 18.486 0.639 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.917 18.899 -0.378 1.00 0.00 C ATOM 0 H PHE A 56 -6.434 17.384 2.293 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.351 17.011 4.519 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.057 15.277 2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -9.475 15.626 3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.176 17.076 0.511 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -11.032 17.283 2.415 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -7.924 18.723 -1.184 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.809 18.858 0.659 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.250 19.597 -1.132 1.00 0.00 H new ATOM 820 N TYR A 57 -7.432 14.311 4.696 1.00 0.00 N ATOM 821 CA TYR A 57 -6.708 13.233 5.375 1.00 0.00 C ATOM 822 C TYR A 57 -6.806 11.927 4.595 1.00 0.00 C ATOM 823 O TYR A 57 -7.764 11.709 3.855 1.00 0.00 O ATOM 824 CB TYR A 57 -7.215 13.096 6.817 1.00 0.00 C ATOM 825 CG TYR A 57 -7.094 14.403 7.574 1.00 0.00 C ATOM 826 CD1 TYR A 57 -5.813 14.828 7.977 1.00 0.00 C ATOM 827 CD2 TYR A 57 -8.129 15.350 7.446 1.00 0.00 C ATOM 828 CE1 TYR A 57 -5.543 16.198 8.136 1.00 0.00 C ATOM 829 CE2 TYR A 57 -7.839 16.723 7.525 1.00 0.00 C ATOM 830 CZ TYR A 57 -6.525 17.143 7.802 1.00 0.00 C ATOM 831 OH TYR A 57 -6.174 18.448 7.637 1.00 0.00 O ATOM 0 H TYR A 57 -8.400 14.086 4.466 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.648 13.484 5.417 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.256 12.774 6.809 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.646 12.322 7.332 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -5.037 14.100 8.164 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -9.145 15.021 7.287 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.584 16.522 8.513 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -8.621 17.452 7.374 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.347 18.719 6.711 1.00 0.00 H new ATOM 841 N ARG A 58 -5.818 11.043 4.759 1.00 0.00 N ATOM 842 CA ARG A 58 -5.818 9.727 4.133 1.00 0.00 C ATOM 843 C ARG A 58 -6.809 8.809 4.862 1.00 0.00 C ATOM 844 O ARG A 58 -6.421 7.843 5.519 1.00 0.00 O ATOM 845 CB ARG A 58 -4.385 9.165 4.072 1.00 0.00 C ATOM 846 CG ARG A 58 -3.735 8.974 5.450 1.00 0.00 C ATOM 847 CD ARG A 58 -3.347 7.517 5.726 1.00 0.00 C ATOM 848 NE ARG A 58 -2.985 7.334 7.134 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.855 7.211 8.146 1.00 0.00 C ATOM 850 NH1 ARG A 58 -5.173 7.206 7.910 1.00 0.00 N ATOM 851 NH2 ARG A 58 -3.384 7.114 9.392 1.00 0.00 N ATOM 0 H ARG A 58 -4.995 11.225 5.333 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.158 9.798 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.402 8.207 3.553 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.766 9.838 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.846 9.601 5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.425 9.314 6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.178 6.860 5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.509 7.232 5.090 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.992 7.297 7.362 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.520 7.296 6.955 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.830 7.112 8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.378 7.134 9.560 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.030 7.020 10.176 1.00 0.00 H new ATOM 865 N ASN A 59 -8.104 9.115 4.775 1.00 0.00 N ATOM 866 CA ASN A 59 -9.126 8.366 5.495 1.00 0.00 C ATOM 867 C ASN A 59 -9.156 6.945 4.940 1.00 0.00 C ATOM 868 O ASN A 59 -9.465 6.770 3.761 1.00 0.00 O ATOM 869 CB ASN A 59 -10.519 8.994 5.354 1.00 0.00 C ATOM 870 CG ASN A 59 -10.628 10.407 5.906 1.00 0.00 C ATOM 871 OD1 ASN A 59 -11.241 10.621 6.940 1.00 0.00 O ATOM 872 ND2 ASN A 59 -10.088 11.390 5.198 1.00 0.00 N ATOM 0 H ASN A 59 -8.468 9.881 4.209 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.873 8.375 6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.794 9.006 4.299 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.244 8.360 5.865 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.179 12.356 5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -9.581 11.180 4.338 1.00 0.00 H new ATOM 879 N LYS A 60 -8.846 5.956 5.783 1.00 0.00 N ATOM 880 CA LYS A 60 -8.799 4.526 5.495 1.00 0.00 C ATOM 881 C LYS A 60 -8.119 4.150 4.169 1.00 0.00 C ATOM 882 O LYS A 60 -6.982 3.686 4.172 1.00 0.00 O ATOM 883 CB LYS A 60 -10.167 3.853 5.719 1.00 0.00 C ATOM 884 CG LYS A 60 -11.371 4.490 5.005 1.00 0.00 C ATOM 885 CD LYS A 60 -12.664 3.806 5.470 1.00 0.00 C ATOM 886 CE LYS A 60 -13.909 4.458 4.857 1.00 0.00 C ATOM 887 NZ LYS A 60 -14.085 5.847 5.319 1.00 0.00 N ATOM 0 H LYS A 60 -8.604 6.152 6.754 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.120 4.102 6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.092 2.814 5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.371 3.844 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -11.413 5.557 5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.262 4.389 3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.635 2.751 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.728 3.852 6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.828 4.444 3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.791 3.874 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.025 6.190 5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.001 5.882 6.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.353 6.450 4.892 1.00 0.00 H new ATOM 901 N ASP A 61 -8.800 4.341 3.038 1.00 0.00 N ATOM 902 CA ASP A 61 -8.327 3.952 1.714 1.00 0.00 C ATOM 903 C ASP A 61 -7.875 5.212 0.979 1.00 0.00 C ATOM 904 O ASP A 61 -8.331 5.506 -0.123 1.00 0.00 O ATOM 905 CB ASP A 61 -9.437 3.187 0.976 1.00 0.00 C ATOM 906 CG ASP A 61 -8.992 2.673 -0.394 1.00 0.00 C ATOM 907 OD1 ASP A 61 -7.784 2.385 -0.541 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.879 2.561 -1.268 1.00 0.00 O ATOM 0 H ASP A 61 -9.719 4.782 3.020 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.474 3.277 1.775 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.760 2.345 1.588 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -10.301 3.840 0.851 1.00 0.00 H new ATOM 913 N ASP A 62 -6.998 5.973 1.639 1.00 0.00 N ATOM 914 CA ASP A 62 -6.531 7.294 1.235 1.00 0.00 C ATOM 915 C ASP A 62 -7.660 8.185 0.700 1.00 0.00 C ATOM 916 O ASP A 62 -7.465 8.960 -0.236 1.00 0.00 O ATOM 917 CB ASP A 62 -5.382 7.125 0.231 1.00 0.00 C ATOM 918 CG ASP A 62 -4.651 8.424 -0.099 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.340 9.178 0.849 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.356 8.622 -1.296 1.00 0.00 O ATOM 0 H ASP A 62 -6.575 5.665 2.514 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.159 7.821 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.665 6.408 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.778 6.698 -0.691 1.00 0.00 H new ATOM 925 N LYS A 63 -8.844 8.102 1.312 1.00 0.00 N ATOM 926 CA LYS A 63 -9.989 8.883 0.885 1.00 0.00 C ATOM 927 C LYS A 63 -9.799 10.308 1.400 1.00 0.00 C ATOM 928 O LYS A 63 -9.979 10.579 2.584 1.00 0.00 O ATOM 929 CB LYS A 63 -11.301 8.235 1.353 1.00 0.00 C ATOM 930 CG LYS A 63 -11.521 6.848 0.734 1.00 0.00 C ATOM 931 CD LYS A 63 -12.034 6.942 -0.709 1.00 0.00 C ATOM 932 CE LYS A 63 -11.953 5.586 -1.420 1.00 0.00 C ATOM 933 NZ LYS A 63 -10.582 5.292 -1.872 1.00 0.00 N ATOM 0 H LYS A 63 -9.027 7.494 2.110 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.059 8.915 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.293 8.148 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.137 8.884 1.091 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.585 6.290 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.236 6.290 1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.066 7.293 -0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.447 7.678 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.291 4.800 -0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.628 5.582 -2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.451 4.262 -1.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.426 5.719 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.900 5.687 -1.193 1.00 0.00 H new ATOM 947 N CYS A 64 -9.393 11.203 0.500 1.00 0.00 N ATOM 948 CA CYS A 64 -9.133 12.614 0.758 1.00 0.00 C ATOM 949 C CYS A 64 -10.374 13.422 1.153 1.00 0.00 C ATOM 950 O CYS A 64 -10.802 14.306 0.416 1.00 0.00 O ATOM 951 CB CYS A 64 -8.363 13.211 -0.433 1.00 0.00 C ATOM 952 SG CYS A 64 -6.993 14.336 -0.084 1.00 0.00 S ATOM 0 H CYS A 64 -9.229 10.949 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.507 12.682 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.972 12.384 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -9.079 13.742 -1.060 1.00 0.00 H new ATOM 957 N VAL A 65 -10.929 13.144 2.337 1.00 0.00 N ATOM 958 CA VAL A 65 -11.975 13.941 2.973 1.00 0.00 C ATOM 959 C VAL A 65 -11.449 14.571 4.266 1.00 0.00 C ATOM 960 O VAL A 65 -10.448 14.128 4.840 1.00 0.00 O ATOM 961 CB VAL A 65 -13.269 13.139 3.189 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.936 12.828 1.845 1.00 0.00 C ATOM 963 CG2 VAL A 65 -13.030 11.834 3.950 1.00 0.00 C ATOM 0 H VAL A 65 -10.653 12.334 2.893 1.00 0.00 H new ATOM 0 HA VAL A 65 -12.244 14.751 2.295 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.925 13.763 3.796 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.851 12.260 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -14.178 13.760 1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -13.255 12.242 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.976 11.307 4.075 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.337 11.207 3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.606 12.056 4.929 1.00 0.00 H new ATOM 973 N SER A 66 -12.095 15.669 4.656 1.00 0.00 N ATOM 974 CA SER A 66 -11.668 16.572 5.705 1.00 0.00 C ATOM 975 C SER A 66 -11.808 15.998 7.122 1.00 0.00 C ATOM 976 O SER A 66 -12.344 14.909 7.338 1.00 0.00 O ATOM 977 CB SER A 66 -12.474 17.866 5.535 1.00 0.00 C ATOM 978 OG SER A 66 -12.536 18.206 4.162 1.00 0.00 O ATOM 0 H SER A 66 -12.972 15.960 4.223 1.00 0.00 H new ATOM 0 HA SER A 66 -10.598 16.752 5.602 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.480 17.736 5.934 1.00 0.00 H new ATOM 0 HB3 SER A 66 -12.009 18.674 6.100 1.00 0.00 H new ATOM 0 HG SER A 66 -13.052 19.032 4.052 1.00 0.00 H new ATOM 984 N ALA A 67 -11.317 16.779 8.090 1.00 0.00 N ATOM 985 CA ALA A 67 -11.259 16.448 9.507 1.00 0.00 C ATOM 986 C ALA A 67 -12.565 15.837 10.014 1.00 0.00 C ATOM 987 O ALA A 67 -12.549 14.778 10.630 1.00 0.00 O ATOM 988 CB ALA A 67 -10.907 17.708 10.292 1.00 0.00 C ATOM 0 H ALA A 67 -10.932 17.702 7.891 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.489 15.690 9.654 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.861 17.473 11.355 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.939 18.084 9.961 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -11.670 18.468 10.121 1.00 0.00 H new ATOM 994 N GLU A 68 -13.688 16.504 9.731 1.00 0.00 N ATOM 995 CA GLU A 68 -15.042 16.037 10.019 1.00 0.00 C ATOM 996 C GLU A 68 -15.169 14.528 9.786 1.00 0.00 C ATOM 997 O GLU A 68 -15.486 13.767 10.698 1.00 0.00 O ATOM 998 CB GLU A 68 -16.089 16.795 9.173 1.00 0.00 C ATOM 999 CG GLU A 68 -15.594 17.418 7.858 1.00 0.00 C ATOM 1000 CD GLU A 68 -14.983 18.804 8.057 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -15.759 19.781 8.047 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -13.743 18.850 8.221 1.00 0.00 O ATOM 0 H GLU A 68 -13.675 17.418 9.278 1.00 0.00 H new ATOM 0 HA GLU A 68 -15.237 16.242 11.072 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -16.901 16.106 8.939 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.513 17.589 9.788 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.852 16.760 7.405 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -16.427 17.489 7.158 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.917 14.113 8.546 1.00 0.00 N ATOM 1010 CA ASP A 69 -15.014 12.725 8.137 1.00 0.00 C ATOM 1011 C ASP A 69 -13.990 11.904 8.907 1.00 0.00 C ATOM 1012 O ASP A 69 -14.312 10.839 9.426 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.765 12.614 6.633 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.782 13.408 5.821 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.584 14.639 5.719 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.731 12.772 5.317 1.00 0.00 O ATOM 0 H ASP A 69 -14.637 14.742 7.794 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.012 12.344 8.354 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.761 12.972 6.405 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -14.804 11.566 6.336 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.760 12.408 9.003 1.00 0.00 N ATOM 1022 CA CYS A 70 -11.702 11.733 9.742 1.00 0.00 C ATOM 1023 C CYS A 70 -12.105 11.374 11.177 1.00 0.00 C ATOM 1024 O CYS A 70 -11.822 10.261 11.624 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.394 12.519 9.664 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.212 12.020 10.921 1.00 0.00 S ATOM 0 H CYS A 70 -12.474 13.288 8.574 1.00 0.00 H new ATOM 0 HA CYS A 70 -11.530 10.773 9.255 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -9.950 12.381 8.678 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.607 13.583 9.772 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.821 12.248 11.890 1.00 0.00 N ATOM 1032 CA GLU A 71 -13.285 11.898 13.231 1.00 0.00 C ATOM 1033 C GLU A 71 -14.115 10.604 13.205 1.00 0.00 C ATOM 1034 O GLU A 71 -13.990 9.754 14.085 1.00 0.00 O ATOM 1035 CB GLU A 71 -14.105 13.033 13.868 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.489 14.438 13.804 1.00 0.00 C ATOM 1037 CD GLU A 71 -12.044 14.510 14.292 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -11.142 14.206 13.481 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -11.868 14.893 15.469 1.00 0.00 O ATOM 0 H GLU A 71 -13.086 13.180 11.570 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.397 11.738 13.843 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -15.080 13.065 13.382 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -14.279 12.783 14.915 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.531 14.795 12.775 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -14.097 15.117 14.402 1.00 0.00 H new ATOM 1046 N LEU A 72 -14.958 10.453 12.183 1.00 0.00 N ATOM 1047 CA LEU A 72 -15.766 9.257 11.966 1.00 0.00 C ATOM 1048 C LEU A 72 -14.904 8.101 11.442 1.00 0.00 C ATOM 1049 O LEU A 72 -15.156 6.949 11.780 1.00 0.00 O ATOM 1050 CB LEU A 72 -16.941 9.549 11.019 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.146 10.204 11.714 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -17.832 11.587 12.296 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.294 10.335 10.706 1.00 0.00 C ATOM 0 H LEU A 72 -15.099 11.171 11.472 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.183 8.953 12.926 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -16.596 10.202 10.217 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -17.263 8.617 10.555 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.421 9.561 12.550 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.725 11.993 12.772 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -17.035 11.499 13.035 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -17.512 12.254 11.496 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.153 10.799 11.191 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -18.973 10.953 9.868 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.573 9.346 10.342 1.00 0.00 H new ATOM 1065 N ASP A 73 -13.887 8.386 10.625 1.00 0.00 N ATOM 1066 CA ASP A 73 -12.930 7.375 10.183 1.00 0.00 C ATOM 1067 C ASP A 73 -12.238 6.741 11.392 1.00 0.00 C ATOM 1068 O ASP A 73 -11.981 5.541 11.398 1.00 0.00 O ATOM 1069 CB ASP A 73 -11.907 7.987 9.219 1.00 0.00 C ATOM 1070 CG ASP A 73 -11.037 6.928 8.556 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -11.607 6.145 7.768 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -9.812 6.936 8.814 1.00 0.00 O ATOM 0 H ASP A 73 -13.706 9.319 10.254 1.00 0.00 H new ATOM 0 HA ASP A 73 -13.467 6.592 9.647 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -12.430 8.558 8.452 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -11.273 8.688 9.762 1.00 0.00 H new