USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 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 22 LYS NZ :NH3+ 170:sc= 1.43 (180deg=0.922) USER MOD Set 1.2: A 57 TYR OH : rot 180:sc= 0.246 USER MOD Set 2.1: A 12 TYR OH : rot -39:sc= 1.13 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0.97 USER MOD Single : A 9 ASN : amide:sc= 0.624 K(o=0.62,f=-7.7!) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0.18 (180deg=0.0963) USER MOD Single : A 17 SER OG : rot -43:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot -20:sc= 0.0347 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0563) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= 0.917 K(o=0.92,f=-3.7!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 ASN : amide:sc= -1.68 K(o=-1.7,f=-5.6!) USER MOD Single : A 60 LYS NZ :NH3+ 140:sc= 0.1 (180deg=-0.0146) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -70:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.557 7.708 -8.133 1.00 0.00 N ATOM 84 CA CYS A 6 -2.854 8.385 -8.184 1.00 0.00 C ATOM 85 C CYS A 6 -2.639 9.904 -8.210 1.00 0.00 C ATOM 86 O CYS A 6 -1.519 10.369 -7.986 1.00 0.00 O ATOM 87 CB CYS A 6 -3.736 7.995 -6.989 1.00 0.00 C ATOM 88 SG CYS A 6 -3.260 8.759 -5.425 1.00 0.00 S ATOM 0 HA CYS A 6 -3.369 8.073 -9.092 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.768 8.266 -7.212 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.709 6.912 -6.872 1.00 0.00 H new ATOM 93 N GLY A 7 -3.693 10.678 -8.497 1.00 0.00 N ATOM 94 CA GLY A 7 -3.597 12.122 -8.689 1.00 0.00 C ATOM 95 C GLY A 7 -4.964 12.803 -8.591 1.00 0.00 C ATOM 96 O GLY A 7 -5.442 13.375 -9.568 1.00 0.00 O ATOM 0 H GLY A 7 -4.640 10.313 -8.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.927 12.544 -7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.157 12.330 -9.664 1.00 0.00 H new ATOM 100 N GLU A 8 -5.588 12.731 -7.413 1.00 0.00 N ATOM 101 CA GLU A 8 -6.850 13.374 -7.065 1.00 0.00 C ATOM 102 C GLU A 8 -6.733 13.931 -5.633 1.00 0.00 C ATOM 103 O GLU A 8 -5.763 14.616 -5.320 1.00 0.00 O ATOM 104 CB GLU A 8 -8.006 12.369 -7.231 1.00 0.00 C ATOM 105 CG GLU A 8 -8.106 11.817 -8.659 1.00 0.00 C ATOM 106 CD GLU A 8 -9.337 10.931 -8.820 1.00 0.00 C ATOM 107 OE1 GLU A 8 -10.433 11.509 -8.991 1.00 0.00 O ATOM 108 OE2 GLU A 8 -9.160 9.696 -8.758 1.00 0.00 O ATOM 0 H GLU A 8 -5.203 12.193 -6.637 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.068 14.209 -7.730 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.867 11.542 -6.535 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.945 12.854 -6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.153 12.643 -9.369 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.209 11.245 -8.895 1.00 0.00 H new ATOM 115 N ASN A 9 -7.695 13.626 -4.749 1.00 0.00 N ATOM 116 CA ASN A 9 -7.608 13.902 -3.314 1.00 0.00 C ATOM 117 C ASN A 9 -6.404 13.153 -2.747 1.00 0.00 C ATOM 118 O ASN A 9 -5.565 13.731 -2.054 1.00 0.00 O ATOM 119 CB ASN A 9 -8.916 13.517 -2.599 1.00 0.00 C ATOM 120 CG ASN A 9 -9.317 12.053 -2.803 1.00 0.00 C ATOM 121 OD1 ASN A 9 -9.079 11.486 -3.867 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.906 11.418 -1.798 1.00 0.00 N ATOM 0 H ASN A 9 -8.568 13.173 -5.020 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.469 14.970 -3.148 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.808 13.710 -1.532 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.720 14.159 -2.959 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.171 10.438 -1.899 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.093 11.909 -0.924 1.00 0.00 H new ATOM 129 N GLU A 10 -6.340 11.853 -3.046 1.00 0.00 N ATOM 130 CA GLU A 10 -5.157 11.049 -2.816 1.00 0.00 C ATOM 131 C GLU A 10 -4.249 11.421 -3.990 1.00 0.00 C ATOM 132 O GLU A 10 -4.737 11.484 -5.116 1.00 0.00 O ATOM 133 CB GLU A 10 -5.507 9.549 -2.758 1.00 0.00 C ATOM 134 CG GLU A 10 -6.444 9.053 -3.875 1.00 0.00 C ATOM 135 CD GLU A 10 -6.588 7.533 -3.850 1.00 0.00 C ATOM 136 OE1 GLU A 10 -7.442 7.060 -3.070 1.00 0.00 O ATOM 137 OE2 GLU A 10 -5.853 6.875 -4.618 1.00 0.00 O ATOM 0 H GLU A 10 -7.117 11.334 -3.456 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.672 11.238 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.582 8.974 -2.799 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.971 9.337 -1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.425 9.514 -3.760 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.055 9.367 -4.844 1.00 0.00 H new ATOM 144 N LYS A 11 -2.972 11.727 -3.761 1.00 0.00 N ATOM 145 CA LYS A 11 -2.102 12.299 -4.781 1.00 0.00 C ATOM 146 C LYS A 11 -0.695 11.714 -4.677 1.00 0.00 C ATOM 147 O LYS A 11 -0.171 11.574 -3.576 1.00 0.00 O ATOM 148 CB LYS A 11 -2.082 13.824 -4.593 1.00 0.00 C ATOM 149 CG LYS A 11 -1.211 14.531 -5.638 1.00 0.00 C ATOM 150 CD LYS A 11 -1.071 16.024 -5.319 1.00 0.00 C ATOM 151 CE LYS A 11 0.034 16.660 -6.175 1.00 0.00 C ATOM 152 NZ LYS A 11 1.377 16.173 -5.799 1.00 0.00 N ATOM 0 H LYS A 11 -2.514 11.584 -2.861 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.479 12.057 -5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.100 14.208 -4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.711 14.059 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.225 14.068 -5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.651 14.407 -6.627 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.018 16.531 -5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.840 16.155 -4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.150 16.439 -7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.002 17.744 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.101 16.757 -6.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.493 16.236 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.484 15.183 -6.100 1.00 0.00 H new ATOM 166 N TYR A 12 -0.077 11.410 -5.823 1.00 0.00 N ATOM 167 CA TYR A 12 1.326 11.034 -5.922 1.00 0.00 C ATOM 168 C TYR A 12 2.237 12.060 -5.231 1.00 0.00 C ATOM 169 O TYR A 12 2.113 13.263 -5.461 1.00 0.00 O ATOM 170 CB TYR A 12 1.708 10.852 -7.403 1.00 0.00 C ATOM 171 CG TYR A 12 3.175 11.100 -7.714 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.175 10.337 -7.076 1.00 0.00 C ATOM 173 CD2 TYR A 12 3.535 12.272 -8.407 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.499 10.811 -7.036 1.00 0.00 C ATOM 175 CE2 TYR A 12 4.876 12.687 -8.446 1.00 0.00 C ATOM 176 CZ TYR A 12 5.847 11.991 -7.711 1.00 0.00 C ATOM 177 OH TYR A 12 7.106 12.505 -7.620 1.00 0.00 O ATOM 0 H TYR A 12 -0.554 11.421 -6.724 1.00 0.00 H new ATOM 0 HA TYR A 12 1.470 10.087 -5.402 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.452 9.837 -7.708 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.103 11.529 -8.006 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.925 9.391 -6.619 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.777 12.854 -8.910 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.250 10.265 -6.484 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.160 13.542 -9.042 1.00 0.00 H new ATOM 0 HH TYR A 12 7.439 12.394 -6.705 1.00 0.00 H new ATOM 187 N ASP A 13 3.184 11.566 -4.428 1.00 0.00 N ATOM 188 CA ASP A 13 4.279 12.334 -3.862 1.00 0.00 C ATOM 189 C ASP A 13 5.477 11.399 -3.698 1.00 0.00 C ATOM 190 O ASP A 13 5.325 10.185 -3.553 1.00 0.00 O ATOM 191 CB ASP A 13 3.878 12.950 -2.519 1.00 0.00 C ATOM 192 CG ASP A 13 5.037 13.680 -1.849 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.732 14.427 -2.572 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.228 13.453 -0.636 1.00 0.00 O ATOM 0 H ASP A 13 3.203 10.585 -4.149 1.00 0.00 H new ATOM 0 HA ASP A 13 4.538 13.158 -4.526 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.053 13.646 -2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.514 12.165 -1.856 1.00 0.00 H new ATOM 199 N SER A 14 6.683 11.960 -3.719 1.00 0.00 N ATOM 200 CA SER A 14 7.924 11.211 -3.654 1.00 0.00 C ATOM 201 C SER A 14 8.221 10.676 -2.247 1.00 0.00 C ATOM 202 O SER A 14 9.356 10.827 -1.802 1.00 0.00 O ATOM 203 CB SER A 14 9.052 12.117 -4.157 1.00 0.00 C ATOM 204 OG SER A 14 8.704 12.622 -5.434 1.00 0.00 O ATOM 0 H SER A 14 6.822 12.968 -3.783 1.00 0.00 H new ATOM 0 HA SER A 14 7.837 10.328 -4.287 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.215 12.938 -3.459 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.986 11.558 -4.215 1.00 0.00 H new ATOM 0 HG SER A 14 9.421 13.204 -5.762 1.00 0.00 H new ATOM 210 N CYS A 15 7.257 10.063 -1.538 1.00 0.00 N ATOM 211 CA CYS A 15 7.535 9.600 -0.176 1.00 0.00 C ATOM 212 C CYS A 15 6.602 8.538 0.419 1.00 0.00 C ATOM 213 O CYS A 15 5.925 8.778 1.415 1.00 0.00 O ATOM 214 CB CYS A 15 7.694 10.770 0.802 1.00 0.00 C ATOM 215 SG CYS A 15 8.644 10.302 2.271 1.00 0.00 S ATOM 0 H CYS A 15 6.311 9.883 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 15 8.480 9.074 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.191 11.599 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.709 11.125 1.105 1.00 0.00 H new ATOM 220 N GLY A 16 6.616 7.336 -0.156 1.00 0.00 N ATOM 221 CA GLY A 16 5.987 6.158 0.425 1.00 0.00 C ATOM 222 C GLY A 16 4.464 6.171 0.524 1.00 0.00 C ATOM 223 O GLY A 16 3.792 7.169 0.278 1.00 0.00 O ATOM 0 H GLY A 16 7.072 7.154 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.282 5.290 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.392 6.016 1.427 1.00 0.00 H new ATOM 227 N SER A 17 3.927 4.995 0.858 1.00 0.00 N ATOM 228 CA SER A 17 2.512 4.684 0.908 1.00 0.00 C ATOM 229 C SER A 17 1.806 5.466 2.018 1.00 0.00 C ATOM 230 O SER A 17 1.555 4.929 3.094 1.00 0.00 O ATOM 231 CB SER A 17 2.393 3.169 1.118 1.00 0.00 C ATOM 232 OG SER A 17 3.363 2.505 0.326 1.00 0.00 O ATOM 0 H SER A 17 4.507 4.196 1.113 1.00 0.00 H new ATOM 0 HA SER A 17 2.022 4.978 -0.020 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.538 2.924 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.393 2.831 0.847 1.00 0.00 H new ATOM 0 HG SER A 17 3.393 2.913 -0.564 1.00 0.00 H new ATOM 238 N LYS A 18 1.468 6.728 1.749 1.00 0.00 N ATOM 239 CA LYS A 18 0.813 7.615 2.697 1.00 0.00 C ATOM 240 C LYS A 18 1.611 7.731 4.002 1.00 0.00 C ATOM 241 O LYS A 18 1.006 7.863 5.067 1.00 0.00 O ATOM 242 CB LYS A 18 -0.657 7.199 2.923 1.00 0.00 C ATOM 243 CG LYS A 18 -1.452 7.068 1.612 1.00 0.00 C ATOM 244 CD LYS A 18 -1.547 5.630 1.071 1.00 0.00 C ATOM 245 CE LYS A 18 -1.461 5.626 -0.463 1.00 0.00 C ATOM 246 NZ LYS A 18 -1.837 4.324 -1.042 1.00 0.00 N ATOM 0 H LYS A 18 1.648 7.166 0.846 1.00 0.00 H new ATOM 0 HA LYS A 18 0.790 8.616 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.682 6.247 3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.143 7.934 3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.460 7.451 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.988 7.699 0.854 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.742 5.024 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.485 5.176 1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.115 6.401 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.445 5.877 -0.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.763 4.371 -2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.198 3.587 -0.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.815 4.095 -0.774 1.00 0.00 H new ATOM 260 N GLU A 19 2.951 7.718 3.888 1.00 0.00 N ATOM 261 CA GLU A 19 3.946 7.683 4.966 1.00 0.00 C ATOM 262 C GLU A 19 3.603 8.690 6.071 1.00 0.00 C ATOM 263 O GLU A 19 4.065 9.829 6.038 1.00 0.00 O ATOM 264 CB GLU A 19 5.337 7.916 4.354 1.00 0.00 C ATOM 265 CG GLU A 19 6.466 7.647 5.355 1.00 0.00 C ATOM 266 CD GLU A 19 7.840 7.844 4.721 1.00 0.00 C ATOM 267 OE1 GLU A 19 8.195 7.026 3.845 1.00 0.00 O ATOM 268 OE2 GLU A 19 8.517 8.811 5.136 1.00 0.00 O ATOM 0 H GLU A 19 3.396 7.733 2.970 1.00 0.00 H new ATOM 0 HA GLU A 19 3.942 6.706 5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.462 7.269 3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.407 8.944 3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.361 8.314 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.382 6.628 5.733 1.00 0.00 H new ATOM 275 N CYS A 20 2.778 8.258 7.033 1.00 0.00 N ATOM 276 CA CYS A 20 2.116 9.071 8.054 1.00 0.00 C ATOM 277 C CYS A 20 1.641 10.430 7.528 1.00 0.00 C ATOM 278 O CYS A 20 1.555 11.403 8.278 1.00 0.00 O ATOM 279 CB CYS A 20 2.910 9.220 9.354 1.00 0.00 C ATOM 280 SG CYS A 20 4.335 10.328 9.337 1.00 0.00 S ATOM 0 H CYS A 20 2.542 7.270 7.122 1.00 0.00 H new ATOM 0 HA CYS A 20 1.227 8.495 8.311 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.225 9.564 10.129 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.257 8.230 9.652 1.00 0.00 H new ATOM 0 HG CYS A 20 4.722 10.519 8.111 1.00 0.00 H new ATOM 285 N ASP A 21 1.261 10.498 6.250 1.00 0.00 N ATOM 286 CA ASP A 21 0.841 11.751 5.654 1.00 0.00 C ATOM 287 C ASP A 21 -0.619 11.993 6.019 1.00 0.00 C ATOM 288 O ASP A 21 -1.493 11.264 5.558 1.00 0.00 O ATOM 289 CB ASP A 21 1.042 11.749 4.140 1.00 0.00 C ATOM 290 CG ASP A 21 0.512 13.063 3.578 1.00 0.00 C ATOM 291 OD1 ASP A 21 1.232 14.075 3.713 1.00 0.00 O ATOM 292 OD2 ASP A 21 -0.619 13.033 3.049 1.00 0.00 O ATOM 0 H ASP A 21 1.238 9.699 5.617 1.00 0.00 H new ATOM 0 HA ASP A 21 1.456 12.562 6.045 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.099 11.633 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.518 10.906 3.690 1.00 0.00 H new ATOM 297 N LYS A 22 -0.862 13.013 6.844 1.00 0.00 N ATOM 298 CA LYS A 22 -2.174 13.351 7.376 1.00 0.00 C ATOM 299 C LYS A 22 -2.961 12.104 7.800 1.00 0.00 C ATOM 300 O LYS A 22 -4.066 11.839 7.323 1.00 0.00 O ATOM 301 CB LYS A 22 -2.940 14.232 6.378 1.00 0.00 C ATOM 302 CG LYS A 22 -2.238 15.547 6.010 1.00 0.00 C ATOM 303 CD LYS A 22 -1.802 16.336 7.255 1.00 0.00 C ATOM 304 CE LYS A 22 -1.629 17.831 6.967 1.00 0.00 C ATOM 305 NZ LYS A 22 -2.930 18.519 6.862 1.00 0.00 N ATOM 0 H LYS A 22 -0.127 13.642 7.167 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.038 13.933 8.288 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.111 13.660 5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.919 14.464 6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.365 15.332 5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.909 16.160 5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.543 16.204 8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.862 15.930 7.629 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.038 18.289 7.760 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.072 17.961 6.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.778 19.547 6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.412 18.219 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.518 18.276 7.685 1.00 0.00 H new ATOM 319 N LYS A 23 -2.380 11.343 8.731 1.00 0.00 N ATOM 320 CA LYS A 23 -3.084 10.263 9.402 1.00 0.00 C ATOM 321 C LYS A 23 -4.079 10.891 10.383 1.00 0.00 C ATOM 322 O LYS A 23 -3.715 11.753 11.182 1.00 0.00 O ATOM 323 CB LYS A 23 -2.122 9.250 10.058 1.00 0.00 C ATOM 324 CG LYS A 23 -0.719 9.750 10.453 1.00 0.00 C ATOM 325 CD LYS A 23 -0.667 10.843 11.532 1.00 0.00 C ATOM 326 CE LYS A 23 -1.094 10.336 12.913 1.00 0.00 C ATOM 327 NZ LYS A 23 -0.091 9.423 13.492 1.00 0.00 N ATOM 0 H LYS A 23 -1.414 11.462 9.035 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.635 9.666 8.676 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.605 8.861 10.955 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.999 8.411 9.373 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.137 8.897 10.801 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.226 10.129 9.558 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.347 11.239 11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.314 11.669 11.237 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.244 11.184 13.582 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.051 9.821 12.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.355 9.194 14.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.052 8.549 12.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.842 9.882 13.483 1.00 0.00 H new ATOM 341 N CYS A 24 -5.351 10.499 10.295 1.00 0.00 N ATOM 342 CA CYS A 24 -6.349 10.894 11.283 1.00 0.00 C ATOM 343 C CYS A 24 -6.038 10.178 12.611 1.00 0.00 C ATOM 344 O CYS A 24 -5.144 9.335 12.644 1.00 0.00 O ATOM 345 CB CYS A 24 -7.735 10.555 10.723 1.00 0.00 C ATOM 346 SG CYS A 24 -9.125 11.204 11.671 1.00 0.00 S ATOM 0 H CYS A 24 -5.712 9.907 9.547 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.329 11.965 11.485 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.801 10.936 9.704 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.830 9.471 10.664 1.00 0.00 H new ATOM 351 N LYS A 25 -6.725 10.508 13.712 1.00 0.00 N ATOM 352 CA LYS A 25 -6.615 9.797 14.983 1.00 0.00 C ATOM 353 C LYS A 25 -7.997 9.726 15.636 1.00 0.00 C ATOM 354 O LYS A 25 -8.543 10.753 16.031 1.00 0.00 O ATOM 355 CB LYS A 25 -5.605 10.483 15.915 1.00 0.00 C ATOM 356 CG LYS A 25 -4.133 10.222 15.552 1.00 0.00 C ATOM 357 CD LYS A 25 -3.722 8.738 15.475 1.00 0.00 C ATOM 358 CE LYS A 25 -4.153 7.903 16.687 1.00 0.00 C ATOM 359 NZ LYS A 25 -3.759 6.495 16.514 1.00 0.00 N ATOM 0 H LYS A 25 -7.381 11.288 13.741 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.250 8.787 14.797 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.786 11.558 15.900 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.781 10.144 16.936 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.926 10.689 14.589 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.502 10.718 16.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.152 8.300 14.574 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.638 8.677 15.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.698 8.305 17.592 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.233 7.971 16.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.059 5.946 17.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.213 6.110 15.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.726 6.433 16.414 1.00 0.00 H new ATOM 615 N VAL A 43 6.734 3.031 8.206 1.00 0.00 N ATOM 616 CA VAL A 43 6.945 2.643 6.815 1.00 0.00 C ATOM 617 C VAL A 43 7.924 3.591 6.109 1.00 0.00 C ATOM 618 O VAL A 43 7.551 4.323 5.199 1.00 0.00 O ATOM 619 CB VAL A 43 5.591 2.494 6.084 1.00 0.00 C ATOM 620 CG1 VAL A 43 4.750 1.408 6.770 1.00 0.00 C ATOM 621 CG2 VAL A 43 4.758 3.783 6.000 1.00 0.00 C ATOM 0 HA VAL A 43 7.421 1.663 6.790 1.00 0.00 H new ATOM 0 HB VAL A 43 5.844 2.224 5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.796 1.305 6.252 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.285 0.459 6.737 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.571 1.688 7.808 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.827 3.581 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 43 4.534 4.138 7.006 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.322 4.546 5.463 1.00 0.00 H new ATOM 631 N ARG A 44 9.209 3.531 6.466 1.00 0.00 N ATOM 632 CA ARG A 44 10.256 4.438 5.988 1.00 0.00 C ATOM 633 C ARG A 44 10.595 4.277 4.492 1.00 0.00 C ATOM 634 O ARG A 44 11.633 4.752 4.032 1.00 0.00 O ATOM 635 CB ARG A 44 11.507 4.231 6.866 1.00 0.00 C ATOM 636 CG ARG A 44 12.425 5.463 6.938 1.00 0.00 C ATOM 637 CD ARG A 44 12.199 6.280 8.219 1.00 0.00 C ATOM 638 NE ARG A 44 10.786 6.619 8.428 1.00 0.00 N ATOM 639 CZ ARG A 44 10.091 7.519 7.722 1.00 0.00 C ATOM 640 NH1 ARG A 44 10.673 8.235 6.756 1.00 0.00 N ATOM 641 NH2 ARG A 44 8.790 7.674 7.971 1.00 0.00 N ATOM 0 H ARG A 44 9.561 2.828 7.116 1.00 0.00 H new ATOM 0 HA ARG A 44 9.880 5.457 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.192 3.965 7.875 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.077 3.387 6.477 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.466 5.142 6.893 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.249 6.097 6.069 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.564 5.714 9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.786 7.197 8.169 1.00 0.00 H new ATOM 0 HE ARG A 44 10.293 6.128 9.173 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.662 8.100 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.128 8.917 6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.338 7.111 8.691 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.247 8.356 7.441 1.00 0.00 H new ATOM 655 N VAL A 45 9.739 3.622 3.706 1.00 0.00 N ATOM 656 CA VAL A 45 9.935 3.410 2.284 1.00 0.00 C ATOM 657 C VAL A 45 9.536 4.682 1.535 1.00 0.00 C ATOM 658 O VAL A 45 8.563 4.690 0.784 1.00 0.00 O ATOM 659 CB VAL A 45 9.167 2.154 1.822 1.00 0.00 C ATOM 660 CG1 VAL A 45 9.873 0.890 2.330 1.00 0.00 C ATOM 661 CG2 VAL A 45 7.698 2.110 2.276 1.00 0.00 C ATOM 0 H VAL A 45 8.871 3.217 4.056 1.00 0.00 H new ATOM 0 HA VAL A 45 10.984 3.218 2.060 1.00 0.00 H new ATOM 0 HB VAL A 45 9.164 2.199 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.324 0.009 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 45 10.888 0.856 1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.910 0.907 3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.231 1.196 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.653 2.129 3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.167 2.974 1.876 1.00 0.00 H new ATOM 671 N CYS A 46 10.297 5.762 1.742 1.00 0.00 N ATOM 672 CA CYS A 46 10.046 7.080 1.161 1.00 0.00 C ATOM 673 C CYS A 46 10.373 7.083 -0.334 1.00 0.00 C ATOM 674 O CYS A 46 11.281 7.772 -0.791 1.00 0.00 O ATOM 675 CB CYS A 46 10.882 8.131 1.889 1.00 0.00 C ATOM 676 SG CYS A 46 10.552 9.879 1.530 1.00 0.00 S ATOM 0 H CYS A 46 11.127 5.740 2.335 1.00 0.00 H new ATOM 0 HA CYS A 46 8.989 7.320 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.750 7.979 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.931 7.936 1.666 1.00 0.00 H new ATOM 681 N HIS A 47 9.631 6.290 -1.101 1.00 0.00 N ATOM 682 CA HIS A 47 9.728 6.204 -2.541 1.00 0.00 C ATOM 683 C HIS A 47 8.365 6.558 -3.116 1.00 0.00 C ATOM 684 O HIS A 47 7.342 6.183 -2.547 1.00 0.00 O ATOM 685 CB HIS A 47 10.210 4.807 -2.967 1.00 0.00 C ATOM 686 CG HIS A 47 9.404 3.628 -2.466 1.00 0.00 C ATOM 687 ND1 HIS A 47 8.048 3.589 -2.223 1.00 0.00 N ATOM 688 CD2 HIS A 47 9.884 2.357 -2.284 1.00 0.00 C ATOM 689 CE1 HIS A 47 7.724 2.328 -1.898 1.00 0.00 C ATOM 690 NE2 HIS A 47 8.808 1.537 -1.934 1.00 0.00 N ATOM 0 H HIS A 47 8.920 5.669 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 47 10.467 6.905 -2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.226 4.770 -4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.239 4.684 -2.629 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.405 4.379 -2.280 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.912 2.045 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.729 1.995 -1.643 1.00 0.00 H new ATOM 698 N GLN A 48 8.374 7.308 -4.213 1.00 0.00 N ATOM 699 CA GLN A 48 7.216 7.639 -5.046 1.00 0.00 C ATOM 700 C GLN A 48 6.020 6.692 -4.873 1.00 0.00 C ATOM 701 O GLN A 48 6.102 5.504 -5.185 1.00 0.00 O ATOM 702 CB GLN A 48 7.643 7.793 -6.512 1.00 0.00 C ATOM 703 CG GLN A 48 8.202 6.508 -7.137 1.00 0.00 C ATOM 704 CD GLN A 48 8.862 6.785 -8.482 1.00 0.00 C ATOM 705 OE1 GLN A 48 10.027 6.459 -8.685 1.00 0.00 O ATOM 706 NE2 GLN A 48 8.132 7.391 -9.413 1.00 0.00 N ATOM 0 H GLN A 48 9.235 7.726 -4.567 1.00 0.00 H new ATOM 0 HA GLN A 48 6.841 8.599 -4.692 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.785 8.126 -7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.398 8.576 -6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.928 6.058 -6.460 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.397 5.785 -7.267 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.166 7.650 -9.215 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.538 7.597 -10.326 1.00 0.00 H new ATOM 715 N ASP A 49 4.918 7.227 -4.344 1.00 0.00 N ATOM 716 CA ASP A 49 3.662 6.527 -4.117 1.00 0.00 C ATOM 717 C ASP A 49 2.642 7.620 -3.796 1.00 0.00 C ATOM 718 O ASP A 49 2.978 8.798 -3.916 1.00 0.00 O ATOM 719 CB ASP A 49 3.827 5.520 -2.965 1.00 0.00 C ATOM 720 CG ASP A 49 2.757 4.432 -2.904 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.699 4.604 -3.548 1.00 0.00 O ATOM 722 OD2 ASP A 49 3.019 3.432 -2.203 1.00 0.00 O ATOM 0 H ASP A 49 4.880 8.203 -4.051 1.00 0.00 H new ATOM 0 HA ASP A 49 3.336 5.945 -4.979 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.804 5.044 -3.055 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.824 6.066 -2.021 1.00 0.00 H new ATOM 727 N CYS A 50 1.416 7.282 -3.402 1.00 0.00 N ATOM 728 CA CYS A 50 0.437 8.296 -3.043 1.00 0.00 C ATOM 729 C CYS A 50 0.516 8.697 -1.577 1.00 0.00 C ATOM 730 O CYS A 50 0.932 7.923 -0.718 1.00 0.00 O ATOM 731 CB CYS A 50 -0.979 7.921 -3.486 1.00 0.00 C ATOM 732 SG CYS A 50 -1.229 8.433 -5.195 1.00 0.00 S ATOM 0 H CYS A 50 1.082 6.321 -3.325 1.00 0.00 H new ATOM 0 HA CYS A 50 0.701 9.191 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.128 6.845 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.713 8.402 -2.840 1.00 0.00 H new ATOM 737 N VAL A 51 0.099 9.938 -1.331 1.00 0.00 N ATOM 738 CA VAL A 51 -0.150 10.564 -0.046 1.00 0.00 C ATOM 739 C VAL A 51 -1.515 11.250 -0.181 1.00 0.00 C ATOM 740 O VAL A 51 -2.206 11.018 -1.174 1.00 0.00 O ATOM 741 CB VAL A 51 1.003 11.523 0.301 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.352 10.790 0.342 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.084 12.730 -0.643 1.00 0.00 C ATOM 0 H VAL A 51 -0.088 10.583 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.184 9.857 0.783 1.00 0.00 H new ATOM 0 HB VAL A 51 0.780 11.907 1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.143 11.498 0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.317 10.005 1.098 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.555 10.346 -0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.916 13.368 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.239 12.383 -1.665 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.155 13.297 -0.589 1.00 0.00 H new ATOM 753 N CYS A 52 -1.915 12.098 0.767 1.00 0.00 N ATOM 754 CA CYS A 52 -3.123 12.904 0.640 1.00 0.00 C ATOM 755 C CYS A 52 -2.733 14.341 0.333 1.00 0.00 C ATOM 756 O CYS A 52 -1.760 14.845 0.891 1.00 0.00 O ATOM 757 CB CYS A 52 -3.937 12.893 1.938 1.00 0.00 C ATOM 758 SG CYS A 52 -4.623 11.311 2.471 1.00 0.00 S ATOM 0 H CYS A 52 -1.410 12.243 1.641 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.729 12.482 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.301 13.272 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.761 13.597 1.825 1.00 0.00 H new ATOM 763 N GLU A 53 -3.483 15.019 -0.541 1.00 0.00 N ATOM 764 CA GLU A 53 -3.317 16.453 -0.693 1.00 0.00 C ATOM 765 C GLU A 53 -3.668 17.049 0.677 1.00 0.00 C ATOM 766 O GLU A 53 -4.719 16.724 1.221 1.00 0.00 O ATOM 767 CB GLU A 53 -4.200 16.953 -1.845 1.00 0.00 C ATOM 768 CG GLU A 53 -4.105 18.465 -2.079 1.00 0.00 C ATOM 769 CD GLU A 53 -5.042 19.264 -1.173 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.247 19.303 -1.501 1.00 0.00 O ATOM 771 OE2 GLU A 53 -4.543 19.817 -0.170 1.00 0.00 O ATOM 0 H GLU A 53 -4.195 14.601 -1.140 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.306 16.755 -0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.917 16.434 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.237 16.690 -1.637 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.079 18.791 -1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.341 18.683 -3.121 1.00 0.00 H new ATOM 778 N GLU A 54 -2.768 17.870 1.231 1.00 0.00 N ATOM 779 CA GLU A 54 -2.761 18.391 2.598 1.00 0.00 C ATOM 780 C GLU A 54 -4.130 18.617 3.255 1.00 0.00 C ATOM 781 O GLU A 54 -4.304 18.284 4.425 1.00 0.00 O ATOM 782 CB GLU A 54 -1.933 19.682 2.656 1.00 0.00 C ATOM 783 CG GLU A 54 -0.465 19.458 2.265 1.00 0.00 C ATOM 784 CD GLU A 54 0.361 20.718 2.504 1.00 0.00 C ATOM 785 OE1 GLU A 54 0.765 20.917 3.669 1.00 0.00 O ATOM 786 OE2 GLU A 54 0.559 21.463 1.520 1.00 0.00 O ATOM 0 H GLU A 54 -1.970 18.210 0.695 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.311 17.594 3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.374 20.423 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.978 20.094 3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.052 18.632 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.404 19.172 1.215 1.00 0.00 H new ATOM 793 N GLY A 55 -5.086 19.219 2.543 1.00 0.00 N ATOM 794 CA GLY A 55 -6.417 19.496 3.079 1.00 0.00 C ATOM 795 C GLY A 55 -7.147 18.245 3.592 1.00 0.00 C ATOM 796 O GLY A 55 -8.071 18.352 4.400 1.00 0.00 O ATOM 0 H GLY A 55 -4.957 19.527 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.329 20.215 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.021 19.966 2.303 1.00 0.00 H new ATOM 800 N PHE A 56 -6.762 17.066 3.102 1.00 0.00 N ATOM 801 CA PHE A 56 -7.418 15.797 3.350 1.00 0.00 C ATOM 802 C PHE A 56 -6.566 14.900 4.250 1.00 0.00 C ATOM 803 O PHE A 56 -5.341 15.002 4.238 1.00 0.00 O ATOM 804 CB PHE A 56 -7.645 15.120 2.002 1.00 0.00 C ATOM 805 CG PHE A 56 -8.354 15.964 0.962 1.00 0.00 C ATOM 806 CD1 PHE A 56 -9.562 16.620 1.266 1.00 0.00 C ATOM 807 CD2 PHE A 56 -7.771 16.133 -0.305 1.00 0.00 C ATOM 808 CE1 PHE A 56 -10.188 17.427 0.303 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.389 16.953 -1.265 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.602 17.596 -0.964 1.00 0.00 C ATOM 0 H PHE A 56 -5.947 16.974 2.495 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.365 15.967 3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.679 14.815 1.600 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.224 14.211 2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -10.008 16.502 2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -6.845 15.631 -0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.121 17.919 0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.932 17.089 -2.234 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.083 18.218 -1.704 1.00 0.00 H new ATOM 820 N TYR A 57 -7.213 14.008 5.009 1.00 0.00 N ATOM 821 CA TYR A 57 -6.562 13.063 5.904 1.00 0.00 C ATOM 822 C TYR A 57 -6.902 11.649 5.451 1.00 0.00 C ATOM 823 O TYR A 57 -8.055 11.376 5.126 1.00 0.00 O ATOM 824 CB TYR A 57 -7.031 13.298 7.349 1.00 0.00 C ATOM 825 CG TYR A 57 -6.439 14.524 8.022 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.753 15.816 7.558 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.521 14.374 9.079 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.115 16.940 8.103 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.876 15.499 9.622 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.150 16.779 9.109 1.00 0.00 C ATOM 831 OH TYR A 57 -4.445 17.861 9.545 1.00 0.00 O ATOM 0 H TYR A 57 -8.230 13.927 5.013 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.481 13.203 5.873 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.117 13.388 7.353 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.782 12.419 7.944 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.489 15.942 6.778 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.312 13.391 9.474 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.366 17.929 7.749 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.171 15.380 10.432 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.817 17.582 10.244 1.00 0.00 H new ATOM 841 N ARG A 58 -5.927 10.737 5.433 1.00 0.00 N ATOM 842 CA ARG A 58 -6.221 9.343 5.121 1.00 0.00 C ATOM 843 C ARG A 58 -6.990 8.744 6.297 1.00 0.00 C ATOM 844 O ARG A 58 -6.397 8.363 7.306 1.00 0.00 O ATOM 845 CB ARG A 58 -4.978 8.526 4.735 1.00 0.00 C ATOM 846 CG ARG A 58 -3.742 8.758 5.614 1.00 0.00 C ATOM 847 CD ARG A 58 -3.153 7.430 6.090 1.00 0.00 C ATOM 848 NE ARG A 58 -4.044 6.797 7.072 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.858 5.587 7.612 1.00 0.00 C ATOM 850 NH1 ARG A 58 -2.940 4.757 7.106 1.00 0.00 N ATOM 851 NH2 ARG A 58 -4.594 5.214 8.663 1.00 0.00 N ATOM 0 H ARG A 58 -4.946 10.936 5.627 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.841 9.304 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.234 7.467 4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.718 8.758 3.702 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.991 9.313 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.013 9.370 6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.007 6.764 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.172 7.599 6.535 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.869 7.321 7.365 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.378 5.045 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.802 3.836 7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.292 5.850 9.048 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.458 4.293 9.080 1.00 0.00 H new ATOM 865 N ASN A 59 -8.322 8.706 6.176 1.00 0.00 N ATOM 866 CA ASN A 59 -9.197 8.309 7.278 1.00 0.00 C ATOM 867 C ASN A 59 -8.837 6.913 7.784 1.00 0.00 C ATOM 868 O ASN A 59 -8.864 6.667 8.985 1.00 0.00 O ATOM 869 CB ASN A 59 -10.685 8.327 6.892 1.00 0.00 C ATOM 870 CG ASN A 59 -11.256 9.662 6.418 1.00 0.00 C ATOM 871 OD1 ASN A 59 -12.453 9.749 6.168 1.00 0.00 O ATOM 872 ND2 ASN A 59 -10.444 10.709 6.302 1.00 0.00 N ATOM 0 H ASN A 59 -8.818 8.948 5.318 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.041 9.046 8.066 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.840 7.591 6.103 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.264 7.997 7.754 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.814 11.610 5.999 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -9.452 10.611 6.516 1.00 0.00 H new ATOM 879 N LYS A 60 -8.535 5.985 6.874 1.00 0.00 N ATOM 880 CA LYS A 60 -8.154 4.628 7.246 1.00 0.00 C ATOM 881 C LYS A 60 -7.446 3.904 6.099 1.00 0.00 C ATOM 882 O LYS A 60 -6.371 3.345 6.291 1.00 0.00 O ATOM 883 CB LYS A 60 -9.365 3.841 7.786 1.00 0.00 C ATOM 884 CG LYS A 60 -10.631 3.867 6.915 1.00 0.00 C ATOM 885 CD LYS A 60 -11.709 3.014 7.597 1.00 0.00 C ATOM 886 CE LYS A 60 -12.974 2.868 6.744 1.00 0.00 C ATOM 887 NZ LYS A 60 -13.751 4.117 6.690 1.00 0.00 N ATOM 0 H LYS A 60 -8.548 6.154 5.868 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.430 4.693 8.058 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.065 2.802 7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.618 4.234 8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.982 4.891 6.788 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.414 3.479 5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.303 2.025 7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.971 3.464 8.554 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.697 2.570 5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -13.596 2.071 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.119 4.256 5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.545 4.061 7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.139 4.918 6.945 1.00 0.00 H new ATOM 901 N ASP A 61 -8.052 3.917 4.908 1.00 0.00 N ATOM 902 CA ASP A 61 -7.616 3.108 3.768 1.00 0.00 C ATOM 903 C ASP A 61 -7.424 4.026 2.564 1.00 0.00 C ATOM 904 O ASP A 61 -8.229 4.022 1.637 1.00 0.00 O ATOM 905 CB ASP A 61 -8.654 2.008 3.499 1.00 0.00 C ATOM 906 CG ASP A 61 -8.310 1.167 2.271 1.00 0.00 C ATOM 907 OD1 ASP A 61 -7.100 0.956 2.037 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.271 0.747 1.590 1.00 0.00 O ATOM 0 H ASP A 61 -8.867 4.496 4.707 1.00 0.00 H new ATOM 0 HA ASP A 61 -6.665 2.617 3.976 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -8.725 1.359 4.372 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -9.634 2.464 3.360 1.00 0.00 H new ATOM 913 N ASP A 62 -6.374 4.853 2.617 1.00 0.00 N ATOM 914 CA ASP A 62 -6.121 5.962 1.692 1.00 0.00 C ATOM 915 C ASP A 62 -7.391 6.780 1.398 1.00 0.00 C ATOM 916 O ASP A 62 -7.527 7.410 0.350 1.00 0.00 O ATOM 917 CB ASP A 62 -5.485 5.416 0.402 1.00 0.00 C ATOM 918 CG ASP A 62 -4.870 6.502 -0.484 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.487 7.557 0.066 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.738 6.231 -1.696 1.00 0.00 O ATOM 0 H ASP A 62 -5.651 4.765 3.331 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.425 6.653 2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.713 4.693 0.665 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.243 4.879 -0.168 1.00 0.00 H new ATOM 925 N LYS A 63 -8.318 6.814 2.360 1.00 0.00 N ATOM 926 CA LYS A 63 -9.563 7.551 2.258 1.00 0.00 C ATOM 927 C LYS A 63 -9.248 9.005 2.578 1.00 0.00 C ATOM 928 O LYS A 63 -9.529 9.480 3.676 1.00 0.00 O ATOM 929 CB LYS A 63 -10.600 6.959 3.222 1.00 0.00 C ATOM 930 CG LYS A 63 -11.001 5.508 2.921 1.00 0.00 C ATOM 931 CD LYS A 63 -11.547 5.323 1.502 1.00 0.00 C ATOM 932 CE LYS A 63 -12.042 3.885 1.308 1.00 0.00 C ATOM 933 NZ LYS A 63 -12.552 3.675 -0.057 1.00 0.00 N ATOM 0 H LYS A 63 -8.214 6.318 3.245 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.992 7.483 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.203 7.009 4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.495 7.581 3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.135 4.861 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.755 5.188 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.363 6.023 1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.769 5.549 0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.228 3.188 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.829 3.668 2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.880 2.693 -0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.344 4.325 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.793 3.859 -0.743 1.00 0.00 H new ATOM 947 N CYS A 64 -8.592 9.673 1.631 1.00 0.00 N ATOM 948 CA CYS A 64 -8.126 11.040 1.777 1.00 0.00 C ATOM 949 C CYS A 64 -9.308 12.003 1.770 1.00 0.00 C ATOM 950 O CYS A 64 -9.657 12.537 0.719 1.00 0.00 O ATOM 951 CB CYS A 64 -7.128 11.381 0.664 1.00 0.00 C ATOM 952 SG CYS A 64 -5.537 10.533 0.773 1.00 0.00 S ATOM 0 H CYS A 64 -8.368 9.265 0.723 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.613 11.141 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.584 11.142 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.950 12.456 0.674 1.00 0.00 H new ATOM 957 N VAL A 65 -9.893 12.276 2.937 1.00 0.00 N ATOM 958 CA VAL A 65 -10.881 13.337 3.127 1.00 0.00 C ATOM 959 C VAL A 65 -10.599 13.980 4.487 1.00 0.00 C ATOM 960 O VAL A 65 -9.998 13.339 5.346 1.00 0.00 O ATOM 961 CB VAL A 65 -12.327 12.835 2.953 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.643 12.497 1.491 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.638 11.612 3.816 1.00 0.00 C ATOM 0 H VAL A 65 -9.690 11.757 3.791 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.786 14.096 2.351 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.957 13.662 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.672 12.147 1.413 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.515 13.388 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.967 11.716 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.670 11.304 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.968 10.796 3.545 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.498 11.863 4.867 1.00 0.00 H new ATOM 973 N SER A 66 -10.927 15.259 4.668 1.00 0.00 N ATOM 974 CA SER A 66 -10.512 16.045 5.824 1.00 0.00 C ATOM 975 C SER A 66 -10.860 15.407 7.175 1.00 0.00 C ATOM 976 O SER A 66 -11.782 14.602 7.274 1.00 0.00 O ATOM 977 CB SER A 66 -11.100 17.451 5.676 1.00 0.00 C ATOM 978 OG SER A 66 -10.817 17.913 4.369 1.00 0.00 O ATOM 0 H SER A 66 -11.497 15.784 4.004 1.00 0.00 H new ATOM 0 HA SER A 66 -9.423 16.090 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.176 17.433 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 66 -10.670 18.123 6.418 1.00 0.00 H new ATOM 0 HG SER A 66 -9.858 18.097 4.288 1.00 0.00 H new ATOM 984 N ALA A 67 -10.146 15.798 8.237 1.00 0.00 N ATOM 985 CA ALA A 67 -10.398 15.312 9.594 1.00 0.00 C ATOM 986 C ALA A 67 -11.872 15.494 9.992 1.00 0.00 C ATOM 987 O ALA A 67 -12.445 14.669 10.698 1.00 0.00 O ATOM 988 CB ALA A 67 -9.467 16.020 10.580 1.00 0.00 C ATOM 0 H ALA A 67 -9.375 16.463 8.177 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.190 14.242 9.622 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.659 15.654 11.589 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.430 15.817 10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -9.647 17.094 10.543 1.00 0.00 H new ATOM 994 N GLU A 68 -12.495 16.565 9.496 1.00 0.00 N ATOM 995 CA GLU A 68 -13.927 16.790 9.614 1.00 0.00 C ATOM 996 C GLU A 68 -14.709 15.565 9.118 1.00 0.00 C ATOM 997 O GLU A 68 -15.597 15.061 9.801 1.00 0.00 O ATOM 998 CB GLU A 68 -14.305 18.038 8.803 1.00 0.00 C ATOM 999 CG GLU A 68 -13.524 19.284 9.249 1.00 0.00 C ATOM 1000 CD GLU A 68 -13.940 20.505 8.435 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -13.407 20.638 7.313 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -14.787 21.270 8.944 1.00 0.00 O ATOM 0 H GLU A 68 -12.007 17.308 8.995 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.185 16.947 10.661 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.115 17.852 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.374 18.226 8.907 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -13.702 19.470 10.308 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -12.455 19.110 9.131 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.366 15.086 7.920 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.983 13.918 7.314 1.00 0.00 C ATOM 1011 C ASP A 69 -14.630 12.676 8.121 1.00 0.00 C ATOM 1012 O ASP A 69 -15.511 11.884 8.423 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.525 13.743 5.862 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.863 14.952 5.002 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -16.003 14.990 4.493 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -13.970 15.818 4.870 1.00 0.00 O ATOM 0 H ASP A 69 -13.641 15.509 7.341 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.064 14.061 7.315 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.448 13.574 5.840 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -14.996 12.856 5.439 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.348 12.505 8.460 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.809 11.330 9.150 1.00 0.00 C ATOM 1023 C CYS A 70 -13.708 10.775 10.261 1.00 0.00 C ATOM 1024 O CYS A 70 -13.911 9.562 10.360 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.427 11.653 9.708 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.781 10.346 10.750 1.00 0.00 S ATOM 0 H CYS A 70 -12.634 13.204 8.255 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.751 10.541 8.400 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.738 11.828 8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.478 12.578 10.282 1.00 0.00 H new ATOM 1031 N GLU A 71 -14.256 11.661 11.093 1.00 0.00 N ATOM 1032 CA GLU A 71 -15.169 11.248 12.144 1.00 0.00 C ATOM 1033 C GLU A 71 -16.475 10.727 11.534 1.00 0.00 C ATOM 1034 O GLU A 71 -16.836 9.564 11.722 1.00 0.00 O ATOM 1035 CB GLU A 71 -15.392 12.406 13.129 1.00 0.00 C ATOM 1036 CG GLU A 71 -14.076 13.055 13.597 1.00 0.00 C ATOM 1037 CD GLU A 71 -13.013 12.039 14.012 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -13.362 11.153 14.821 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -11.875 12.165 13.511 1.00 0.00 O ATOM 0 H GLU A 71 -14.081 12.665 11.055 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.734 10.425 12.711 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -16.017 13.164 12.656 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -15.939 12.038 13.997 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.680 13.676 12.794 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -14.284 13.716 14.438 1.00 0.00 H new ATOM 1046 N LEU A 72 -17.173 11.581 10.779 1.00 0.00 N ATOM 1047 CA LEU A 72 -18.454 11.277 10.139 1.00 0.00 C ATOM 1048 C LEU A 72 -18.371 10.017 9.267 1.00 0.00 C ATOM 1049 O LEU A 72 -19.345 9.277 9.152 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.919 12.481 9.303 1.00 0.00 C ATOM 1051 CG LEU A 72 -19.614 13.608 10.091 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -21.011 13.193 10.571 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -18.794 14.125 11.278 1.00 0.00 C ATOM 0 H LEU A 72 -16.852 12.531 10.592 1.00 0.00 H new ATOM 0 HA LEU A 72 -19.184 11.080 10.924 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -18.054 12.901 8.790 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.604 12.124 8.534 1.00 0.00 H new ATOM 0 HG LEU A 72 -19.707 14.429 9.380 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -21.466 14.016 11.122 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -21.633 12.945 9.711 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.928 12.323 11.222 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -19.346 14.916 11.785 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -18.609 13.308 11.975 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -17.843 14.519 10.919 1.00 0.00 H new ATOM 1065 N ASP A 73 -17.202 9.767 8.674 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.887 8.618 7.841 1.00 0.00 C ATOM 1067 C ASP A 73 -17.163 7.299 8.569 1.00 0.00 C ATOM 1068 O ASP A 73 -17.360 6.279 7.913 1.00 0.00 O ATOM 1069 CB ASP A 73 -15.407 8.713 7.430 1.00 0.00 C ATOM 1070 CG ASP A 73 -14.930 7.580 6.524 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -15.617 7.325 5.511 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.864 7.006 6.844 1.00 0.00 O ATOM 0 H ASP A 73 -16.409 10.401 8.771 1.00 0.00 H new ATOM 0 HA ASP A 73 -17.526 8.628 6.958 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -15.244 9.663 6.920 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.793 8.725 8.330 1.00 0.00 H new