USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 2.28 (180deg=2.15) USER MOD Single : A 19 GLN : amide:sc= 0.0382 K(o=0.038,f=-4.1!) USER MOD Single : A 22 LYS NZ :NH3+ -112:sc= 0.476 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.523 K(o=0.52,f=-4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 176:sc= 0 (180deg=-0.0188) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc=-0.00644 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.600 -4.771 6.364 1.00 0.00 N ATOM 24 CA ALA A 3 -3.939 -4.511 5.848 1.00 0.00 C ATOM 25 C ALA A 3 -4.336 -3.059 6.124 1.00 0.00 C ATOM 26 O ALA A 3 -4.659 -2.683 7.262 1.00 0.00 O ATOM 27 CB ALA A 3 -4.947 -5.506 6.411 1.00 0.00 C ATOM 0 HA ALA A 3 -3.936 -4.652 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.937 -5.288 6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.656 -6.518 6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.971 -5.424 7.498 1.00 0.00 H new ATOM 33 N ILE A 4 -4.285 -2.248 5.066 1.00 0.00 N ATOM 34 CA ILE A 4 -4.582 -0.814 5.089 1.00 0.00 C ATOM 35 C ILE A 4 -5.749 -0.445 4.182 1.00 0.00 C ATOM 36 O ILE A 4 -6.064 -1.150 3.219 1.00 0.00 O ATOM 37 CB ILE A 4 -3.338 0.032 4.816 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.644 -0.253 3.485 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.287 -0.174 5.896 1.00 0.00 C ATOM 40 CD1 ILE A 4 -3.202 0.646 2.401 1.00 0.00 C ATOM 0 H ILE A 4 -4.027 -2.583 4.138 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.904 -0.578 6.103 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.724 1.051 4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.571 -0.092 3.584 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.785 -1.298 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.414 0.440 5.676 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.698 0.114 6.864 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.995 -1.224 5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.699 0.433 1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.271 0.464 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.038 1.689 2.673 1.00 0.00 H new ATOM 52 N SER A 5 -6.353 0.705 4.467 1.00 0.00 N ATOM 53 CA SER A 5 -7.467 1.258 3.706 1.00 0.00 C ATOM 54 C SER A 5 -6.987 1.838 2.374 1.00 0.00 C ATOM 55 O SER A 5 -6.280 2.851 2.331 1.00 0.00 O ATOM 56 CB SER A 5 -8.202 2.334 4.519 1.00 0.00 C ATOM 57 OG SER A 5 -8.688 1.805 5.742 1.00 0.00 O ATOM 0 H SER A 5 -6.074 1.292 5.253 1.00 0.00 H new ATOM 0 HA SER A 5 -8.162 0.445 3.496 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.527 3.166 4.721 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.032 2.732 3.935 1.00 0.00 H new ATOM 0 HG SER A 5 -9.150 2.509 6.242 1.00 0.00 H new ATOM 63 N CYS A 6 -7.379 1.219 1.260 1.00 0.00 N ATOM 64 CA CYS A 6 -7.092 1.741 -0.084 1.00 0.00 C ATOM 65 C CYS A 6 -7.763 3.107 -0.379 1.00 0.00 C ATOM 66 O CYS A 6 -7.262 3.868 -1.211 1.00 0.00 O ATOM 67 CB CYS A 6 -7.493 0.662 -1.090 1.00 0.00 C ATOM 68 SG CYS A 6 -7.193 1.038 -2.836 1.00 0.00 S ATOM 0 H CYS A 6 -7.903 0.344 1.259 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.026 1.956 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.957 -0.254 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.555 0.454 -0.963 1.00 0.00 H new ATOM 73 N VAL A 7 -8.844 3.467 0.332 1.00 0.00 N ATOM 74 CA VAL A 7 -9.578 4.739 0.135 1.00 0.00 C ATOM 75 C VAL A 7 -8.884 6.007 0.635 1.00 0.00 C ATOM 76 O VAL A 7 -9.333 7.101 0.301 1.00 0.00 O ATOM 77 CB VAL A 7 -10.954 4.712 0.820 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.840 3.635 0.187 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.917 4.504 2.339 1.00 0.00 C ATOM 0 H VAL A 7 -9.241 2.882 1.067 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.643 4.795 -0.952 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.367 5.708 0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.811 3.626 0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.974 3.851 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.366 2.660 0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.934 4.500 2.731 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.437 3.551 2.564 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.353 5.313 2.803 1.00 0.00 H new ATOM 89 N GLY A 8 -7.839 5.864 1.452 1.00 0.00 N ATOM 90 CA GLY A 8 -7.195 6.936 2.215 1.00 0.00 C ATOM 91 C GLY A 8 -6.791 8.175 1.416 1.00 0.00 C ATOM 92 O GLY A 8 -7.577 9.113 1.257 1.00 0.00 O ATOM 0 H GLY A 8 -7.398 4.957 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.872 7.246 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.304 6.530 2.694 1.00 0.00 H new ATOM 96 N SER A 9 -5.553 8.181 0.925 1.00 0.00 N ATOM 97 CA SER A 9 -5.005 9.243 0.069 1.00 0.00 C ATOM 98 C SER A 9 -4.155 8.607 -1.040 1.00 0.00 C ATOM 99 O SER A 9 -4.569 8.657 -2.205 1.00 0.00 O ATOM 100 CB SER A 9 -4.257 10.286 0.915 1.00 0.00 C ATOM 101 OG SER A 9 -5.111 11.367 1.243 1.00 0.00 O ATOM 0 H SER A 9 -4.885 7.433 1.113 1.00 0.00 H new ATOM 0 HA SER A 9 -5.807 9.793 -0.424 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.883 9.821 1.827 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.390 10.654 0.366 1.00 0.00 H new ATOM 0 HG SER A 9 -4.619 12.020 1.783 1.00 0.00 H new ATOM 107 N PRO A 10 -3.026 7.945 -0.708 1.00 0.00 N ATOM 108 CA PRO A 10 -2.326 7.062 -1.637 1.00 0.00 C ATOM 109 C PRO A 10 -3.055 5.704 -1.677 1.00 0.00 C ATOM 110 O PRO A 10 -3.903 5.416 -0.825 1.00 0.00 O ATOM 111 CB PRO A 10 -0.929 6.917 -1.041 1.00 0.00 C ATOM 112 CG PRO A 10 -1.222 6.917 0.457 1.00 0.00 C ATOM 113 CD PRO A 10 -2.361 7.920 0.592 1.00 0.00 C ATOM 0 HA PRO A 10 -2.289 7.441 -2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.442 5.996 -1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.275 7.740 -1.329 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.513 5.928 0.810 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.350 7.218 1.037 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.053 7.622 1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.983 8.907 0.857 1.00 0.00 H new ATOM 121 N GLU A 11 -2.681 4.805 -2.586 1.00 0.00 N ATOM 122 CA GLU A 11 -3.297 3.478 -2.685 1.00 0.00 C ATOM 123 C GLU A 11 -2.707 2.489 -1.667 1.00 0.00 C ATOM 124 O GLU A 11 -3.363 2.144 -0.683 1.00 0.00 O ATOM 125 CB GLU A 11 -3.180 2.916 -4.110 1.00 0.00 C ATOM 126 CG GLU A 11 -3.721 3.839 -5.210 1.00 0.00 C ATOM 127 CD GLU A 11 -3.608 3.165 -6.584 1.00 0.00 C ATOM 128 OE1 GLU A 11 -2.578 2.498 -6.867 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.558 3.282 -7.396 1.00 0.00 O ATOM 0 H GLU A 11 -1.946 4.972 -3.273 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.353 3.603 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.131 2.703 -4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.713 1.967 -4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.762 4.087 -5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.165 4.776 -5.212 1.00 0.00 H new ATOM 136 N CYS A 12 -1.456 2.051 -1.875 1.00 0.00 N ATOM 137 CA CYS A 12 -0.874 0.909 -1.155 1.00 0.00 C ATOM 138 C CYS A 12 0.603 1.066 -0.719 1.00 0.00 C ATOM 139 O CYS A 12 0.832 1.185 0.490 1.00 0.00 O ATOM 140 CB CYS A 12 -1.180 -0.363 -1.974 1.00 0.00 C ATOM 141 SG CYS A 12 -0.585 -1.948 -1.330 1.00 0.00 S ATOM 0 H CYS A 12 -0.820 2.479 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.350 0.837 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.261 -0.434 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.760 -0.228 -2.971 1.00 0.00 H new ATOM 146 N PRO A 13 1.614 1.117 -1.616 1.00 0.00 N ATOM 147 CA PRO A 13 3.024 1.029 -1.220 1.00 0.00 C ATOM 148 C PRO A 13 3.521 2.061 -0.185 1.00 0.00 C ATOM 149 O PRO A 13 4.186 1.632 0.765 1.00 0.00 O ATOM 150 CB PRO A 13 3.847 1.042 -2.514 1.00 0.00 C ATOM 151 CG PRO A 13 2.889 1.498 -3.615 1.00 0.00 C ATOM 152 CD PRO A 13 1.502 1.163 -3.066 1.00 0.00 C ATOM 0 HA PRO A 13 3.153 0.101 -0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.696 1.720 -2.430 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.249 0.052 -2.731 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.991 2.564 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.083 0.977 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.775 1.915 -3.372 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.154 0.206 -3.456 1.00 0.00 H new ATOM 160 N PRO A 14 3.193 3.370 -0.253 1.00 0.00 N ATOM 161 CA PRO A 14 3.675 4.334 0.742 1.00 0.00 C ATOM 162 C PRO A 14 2.902 4.244 2.069 1.00 0.00 C ATOM 163 O PRO A 14 3.459 4.555 3.119 1.00 0.00 O ATOM 164 CB PRO A 14 3.530 5.702 0.073 1.00 0.00 C ATOM 165 CG PRO A 14 2.295 5.508 -0.801 1.00 0.00 C ATOM 166 CD PRO A 14 2.431 4.065 -1.288 1.00 0.00 C ATOM 0 HA PRO A 14 4.709 4.135 1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.390 6.499 0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.409 5.961 -0.517 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.375 5.657 -0.236 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.276 6.213 -1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.453 3.605 -1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.945 4.022 -2.248 1.00 0.00 H new ATOM 174 N LYS A 15 1.645 3.771 2.048 1.00 0.00 N ATOM 175 CA LYS A 15 0.802 3.625 3.253 1.00 0.00 C ATOM 176 C LYS A 15 1.094 2.329 4.028 1.00 0.00 C ATOM 177 O LYS A 15 0.681 2.205 5.175 1.00 0.00 O ATOM 178 CB LYS A 15 -0.691 3.756 2.879 1.00 0.00 C ATOM 179 CG LYS A 15 -1.510 4.335 4.050 1.00 0.00 C ATOM 180 CD LYS A 15 -3.039 4.357 3.887 1.00 0.00 C ATOM 181 CE LYS A 15 -3.544 4.966 2.573 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.827 3.962 1.520 1.00 0.00 N ATOM 0 H LYS A 15 1.179 3.476 1.190 1.00 0.00 H new ATOM 0 HA LYS A 15 1.056 4.437 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.795 4.400 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.087 2.779 2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.273 3.761 4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.173 5.356 4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.412 3.336 3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.470 4.916 4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.452 5.536 2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.801 5.671 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.016 4.447 0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.005 3.334 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.659 3.400 1.791 1.00 0.00 H new ATOM 196 N CYS A 16 1.809 1.371 3.432 1.00 0.00 N ATOM 197 CA CYS A 16 2.020 0.032 4.000 1.00 0.00 C ATOM 198 C CYS A 16 2.801 0.018 5.343 1.00 0.00 C ATOM 199 O CYS A 16 2.650 -0.913 6.137 1.00 0.00 O ATOM 200 CB CYS A 16 2.727 -0.809 2.930 1.00 0.00 C ATOM 201 SG CYS A 16 2.698 -2.593 3.250 1.00 0.00 S ATOM 0 H CYS A 16 2.265 1.503 2.529 1.00 0.00 H new ATOM 0 HA CYS A 16 1.048 -0.387 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.259 -0.617 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.764 -0.482 2.853 1.00 0.00 H new ATOM 206 N ARG A 17 3.622 1.044 5.606 1.00 0.00 N ATOM 207 CA ARG A 17 4.378 1.285 6.853 1.00 0.00 C ATOM 208 C ARG A 17 4.825 2.750 6.937 1.00 0.00 C ATOM 209 O ARG A 17 4.763 3.446 5.932 1.00 0.00 O ATOM 210 CB ARG A 17 5.585 0.339 6.911 1.00 0.00 C ATOM 211 CG ARG A 17 6.585 0.515 5.764 1.00 0.00 C ATOM 212 CD ARG A 17 7.797 -0.407 5.894 1.00 0.00 C ATOM 213 NE ARG A 17 7.453 -1.844 5.820 1.00 0.00 N ATOM 214 CZ ARG A 17 7.717 -2.773 6.719 1.00 0.00 C ATOM 215 NH1 ARG A 17 8.151 -2.493 7.913 1.00 0.00 N ATOM 216 NH2 ARG A 17 7.541 -4.033 6.444 1.00 0.00 N ATOM 0 H ARG A 17 3.790 1.775 4.915 1.00 0.00 H new ATOM 0 HA ARG A 17 3.733 1.085 7.709 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.105 0.492 7.857 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.225 -0.690 6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.084 0.318 4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.923 1.551 5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.510 -0.171 5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.295 -0.209 6.843 1.00 0.00 H new ATOM 0 HE ARG A 17 6.958 -2.150 4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.300 -1.522 8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.342 -3.245 8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.196 -4.311 5.525 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.749 -4.742 7.147 1.00 0.00 H new ATOM 230 N ALA A 18 5.332 3.186 8.086 1.00 0.00 N ATOM 231 CA ALA A 18 5.732 4.579 8.350 1.00 0.00 C ATOM 232 C ALA A 18 6.738 5.166 7.332 1.00 0.00 C ATOM 233 O ALA A 18 6.594 6.316 6.924 1.00 0.00 O ATOM 234 CB ALA A 18 6.316 4.633 9.764 1.00 0.00 C ATOM 0 H ALA A 18 5.483 2.570 8.885 1.00 0.00 H new ATOM 0 HA ALA A 18 4.842 5.200 8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.623 5.654 9.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.561 4.312 10.482 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.180 3.972 9.826 1.00 0.00 H new ATOM 240 N GLN A 19 7.713 4.362 6.904 1.00 0.00 N ATOM 241 CA GLN A 19 8.723 4.714 5.883 1.00 0.00 C ATOM 242 C GLN A 19 8.370 4.246 4.453 1.00 0.00 C ATOM 243 O GLN A 19 9.164 4.386 3.520 1.00 0.00 O ATOM 244 CB GLN A 19 10.106 4.227 6.331 1.00 0.00 C ATOM 245 CG GLN A 19 10.196 2.710 6.531 1.00 0.00 C ATOM 246 CD GLN A 19 9.746 2.277 7.920 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.587 1.940 8.136 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.604 2.317 8.909 1.00 0.00 N ATOM 0 H GLN A 19 7.832 3.416 7.265 1.00 0.00 H new ATOM 0 HA GLN A 19 8.735 5.802 5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.845 4.530 5.589 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.370 4.723 7.265 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.582 2.211 5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.224 2.386 6.368 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.569 2.597 8.736 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.307 2.069 9.853 1.00 0.00 H new ATOM 257 N GLY A 20 7.184 3.662 4.282 1.00 0.00 N ATOM 258 CA GLY A 20 6.691 3.031 3.058 1.00 0.00 C ATOM 259 C GLY A 20 7.474 1.804 2.579 1.00 0.00 C ATOM 260 O GLY A 20 8.512 1.433 3.123 1.00 0.00 O ATOM 0 H GLY A 20 6.502 3.614 5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.653 2.738 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.695 3.775 2.261 1.00 0.00 H new ATOM 264 N CYS A 21 6.916 1.142 1.569 1.00 0.00 N ATOM 265 CA CYS A 21 7.409 -0.106 0.977 1.00 0.00 C ATOM 266 C CYS A 21 7.853 0.012 -0.493 1.00 0.00 C ATOM 267 O CYS A 21 7.495 0.976 -1.179 1.00 0.00 O ATOM 268 CB CYS A 21 6.289 -1.149 1.122 1.00 0.00 C ATOM 269 SG CYS A 21 6.284 -2.019 2.704 1.00 0.00 S ATOM 0 H CYS A 21 6.065 1.475 1.116 1.00 0.00 H new ATOM 0 HA CYS A 21 8.315 -0.397 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.327 -0.653 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.383 -1.880 0.319 1.00 0.00 H new ATOM 274 N LYS A 22 8.573 -1.021 -0.981 1.00 0.00 N ATOM 275 CA LYS A 22 9.118 -1.103 -2.353 1.00 0.00 C ATOM 276 C LYS A 22 8.035 -0.924 -3.430 1.00 0.00 C ATOM 277 O LYS A 22 8.039 0.069 -4.152 1.00 0.00 O ATOM 278 CB LYS A 22 9.906 -2.419 -2.572 1.00 0.00 C ATOM 279 CG LYS A 22 11.086 -2.635 -1.596 1.00 0.00 C ATOM 280 CD LYS A 22 11.971 -3.809 -2.069 1.00 0.00 C ATOM 281 CE LYS A 22 13.136 -4.107 -1.114 1.00 0.00 C ATOM 282 NZ LYS A 22 12.725 -4.938 0.044 1.00 0.00 N ATOM 0 H LYS A 22 8.797 -1.841 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 22 9.812 -0.269 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.217 -3.259 -2.480 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.289 -2.432 -3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.683 -1.725 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.705 -2.839 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.355 -4.702 -2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.369 -3.581 -3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.928 -4.619 -1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.554 -3.168 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.779 -4.371 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.748 -5.268 -0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.359 -5.758 0.125 1.00 0.00 H new ATOM 296 N ASN A 23 7.062 -1.838 -3.493 1.00 0.00 N ATOM 297 CA ASN A 23 5.879 -1.767 -4.366 1.00 0.00 C ATOM 298 C ASN A 23 4.685 -2.506 -3.716 1.00 0.00 C ATOM 299 O ASN A 23 4.849 -3.202 -2.707 1.00 0.00 O ATOM 300 CB ASN A 23 6.249 -2.327 -5.758 1.00 0.00 C ATOM 301 CG ASN A 23 5.337 -1.872 -6.890 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.336 -1.193 -6.697 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.657 -2.229 -8.106 1.00 0.00 N ATOM 0 H ASN A 23 7.074 -2.680 -2.917 1.00 0.00 H new ATOM 0 HA ASN A 23 5.563 -0.732 -4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.272 -2.032 -5.993 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.233 -3.416 -5.712 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.074 -1.942 -8.892 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.490 -2.794 -8.269 1.00 0.00 H new ATOM 310 N GLY A 24 3.484 -2.358 -4.271 1.00 0.00 N ATOM 311 CA GLY A 24 2.244 -2.975 -3.787 1.00 0.00 C ATOM 312 C GLY A 24 1.019 -2.600 -4.627 1.00 0.00 C ATOM 313 O GLY A 24 1.066 -1.639 -5.395 1.00 0.00 O ATOM 0 H GLY A 24 3.339 -1.784 -5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.360 -4.059 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.075 -2.674 -2.753 1.00 0.00 H new ATOM 317 N LYS A 25 -0.076 -3.351 -4.478 1.00 0.00 N ATOM 318 CA LYS A 25 -1.327 -3.194 -5.243 1.00 0.00 C ATOM 319 C LYS A 25 -2.566 -3.212 -4.340 1.00 0.00 C ATOM 320 O LYS A 25 -2.551 -3.801 -3.260 1.00 0.00 O ATOM 321 CB LYS A 25 -1.432 -4.317 -6.293 1.00 0.00 C ATOM 322 CG LYS A 25 -0.435 -4.239 -7.463 1.00 0.00 C ATOM 323 CD LYS A 25 -0.880 -3.459 -8.710 1.00 0.00 C ATOM 324 CE LYS A 25 -1.340 -2.027 -8.428 1.00 0.00 C ATOM 325 NZ LYS A 25 -1.496 -1.243 -9.675 1.00 0.00 N ATOM 0 H LYS A 25 -0.123 -4.112 -3.800 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.295 -2.221 -5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.296 -5.274 -5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.443 -4.313 -6.701 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.486 -3.789 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.192 -5.257 -7.769 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.053 -3.429 -9.419 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.694 -4.001 -9.192 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.289 -2.049 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.617 -1.535 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.809 -0.279 -9.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.585 -1.200 -10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.204 -1.699 -10.285 1.00 0.00 H new ATOM 339 N CYS A 26 -3.643 -2.583 -4.802 1.00 0.00 N ATOM 340 CA CYS A 26 -4.950 -2.543 -4.147 1.00 0.00 C ATOM 341 C CYS A 26 -5.984 -3.468 -4.820 1.00 0.00 C ATOM 342 O CYS A 26 -5.991 -3.625 -6.041 1.00 0.00 O ATOM 343 CB CYS A 26 -5.425 -1.082 -4.089 1.00 0.00 C ATOM 344 SG CYS A 26 -7.174 -0.808 -3.682 1.00 0.00 S ATOM 0 H CYS A 26 -3.630 -2.065 -5.680 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.847 -2.930 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.818 -0.556 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.224 -0.620 -5.056 1.00 0.00 H new ATOM 349 N MET A 27 -6.884 -4.033 -4.009 1.00 0.00 N ATOM 350 CA MET A 27 -8.089 -4.758 -4.421 1.00 0.00 C ATOM 351 C MET A 27 -9.285 -4.191 -3.645 1.00 0.00 C ATOM 352 O MET A 27 -9.417 -4.433 -2.444 1.00 0.00 O ATOM 353 CB MET A 27 -7.916 -6.272 -4.193 1.00 0.00 C ATOM 354 CG MET A 27 -9.212 -7.035 -4.515 1.00 0.00 C ATOM 355 SD MET A 27 -9.064 -8.845 -4.566 1.00 0.00 S ATOM 356 CE MET A 27 -8.665 -9.181 -2.832 1.00 0.00 C ATOM 0 H MET A 27 -6.786 -3.995 -2.994 1.00 0.00 H new ATOM 0 HA MET A 27 -8.266 -4.623 -5.488 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.106 -6.646 -4.819 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.630 -6.456 -3.157 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.963 -6.770 -3.771 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.585 -6.691 -5.480 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.610 -10.258 -2.673 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.704 -8.729 -2.585 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.440 -8.759 -2.192 1.00 0.00 H new ATOM 366 N ASN A 28 -10.127 -3.414 -4.334 1.00 0.00 N ATOM 367 CA ASN A 28 -11.298 -2.655 -3.877 1.00 0.00 C ATOM 368 C ASN A 28 -11.045 -1.696 -2.698 1.00 0.00 C ATOM 369 O ASN A 28 -11.136 -0.476 -2.850 1.00 0.00 O ATOM 370 CB ASN A 28 -12.508 -3.597 -3.686 1.00 0.00 C ATOM 371 CG ASN A 28 -13.840 -2.856 -3.623 1.00 0.00 C ATOM 372 OD1 ASN A 28 -14.055 -1.850 -4.289 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.787 -3.322 -2.846 1.00 0.00 N ATOM 0 H ASN A 28 -9.990 -3.287 -5.337 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.545 -1.957 -4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.536 -4.313 -4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.374 -4.169 -2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.689 -2.848 -2.801 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.622 -4.158 -2.286 1.00 0.00 H new ATOM 380 N ARG A 29 -10.709 -2.260 -1.537 1.00 0.00 N ATOM 381 CA ARG A 29 -10.538 -1.582 -0.249 1.00 0.00 C ATOM 382 C ARG A 29 -9.227 -1.918 0.452 1.00 0.00 C ATOM 383 O ARG A 29 -8.868 -1.202 1.380 1.00 0.00 O ATOM 384 CB ARG A 29 -11.658 -2.027 0.712 1.00 0.00 C ATOM 385 CG ARG A 29 -13.084 -1.867 0.193 1.00 0.00 C ATOM 386 CD ARG A 29 -13.680 -0.477 0.415 1.00 0.00 C ATOM 387 NE ARG A 29 -15.089 -0.433 -0.029 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.868 0.632 -0.042 1.00 0.00 C ATOM 389 NH1 ARG A 29 -15.488 1.767 0.467 1.00 0.00 N ATOM 390 NH2 ARG A 29 -17.062 0.571 -0.554 1.00 0.00 N ATOM 0 H ARG A 29 -10.538 -3.263 -1.465 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.557 -0.516 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.499 -3.076 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.563 -1.459 1.638 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.097 -2.089 -0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.721 -2.605 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.618 -0.214 1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.098 0.265 -0.132 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.498 -1.308 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.565 1.852 0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.113 2.572 0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.403 -0.305 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.657 1.399 -0.560 1.00 0.00 H new ATOM 404 N LYS A 30 -8.527 -2.978 0.040 1.00 0.00 N ATOM 405 CA LYS A 30 -7.397 -3.574 0.794 1.00 0.00 C ATOM 406 C LYS A 30 -6.110 -3.661 -0.029 1.00 0.00 C ATOM 407 O LYS A 30 -6.172 -3.614 -1.258 1.00 0.00 O ATOM 408 CB LYS A 30 -7.847 -4.947 1.326 1.00 0.00 C ATOM 409 CG LYS A 30 -9.048 -4.935 2.291 1.00 0.00 C ATOM 410 CD LYS A 30 -8.803 -4.153 3.591 1.00 0.00 C ATOM 411 CE LYS A 30 -10.085 -4.039 4.423 1.00 0.00 C ATOM 412 NZ LYS A 30 -10.485 -5.321 5.047 1.00 0.00 N ATOM 0 H LYS A 30 -8.724 -3.460 -0.837 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.143 -2.922 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.096 -5.581 0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.002 -5.413 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.908 -4.505 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.308 -5.963 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.030 -4.650 4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.431 -3.156 3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.940 -3.291 5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.895 -3.683 3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.357 -5.183 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.652 -6.031 4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.727 -5.651 5.678 1.00 0.00 H new ATOM 426 N CYS A 31 -4.951 -3.781 0.623 1.00 0.00 N ATOM 427 CA CYS A 31 -3.626 -3.623 -0.007 1.00 0.00 C ATOM 428 C CYS A 31 -2.671 -4.810 0.228 1.00 0.00 C ATOM 429 O CYS A 31 -2.462 -5.247 1.364 1.00 0.00 O ATOM 430 CB CYS A 31 -3.060 -2.293 0.516 1.00 0.00 C ATOM 431 SG CYS A 31 -1.260 -2.027 0.587 1.00 0.00 S ATOM 0 H CYS A 31 -4.900 -3.994 1.619 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.732 -3.609 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.480 -1.498 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.447 -2.152 1.525 1.00 0.00 H new ATOM 436 N LYS A 32 -2.029 -5.283 -0.846 1.00 0.00 N ATOM 437 CA LYS A 32 -0.988 -6.321 -0.840 1.00 0.00 C ATOM 438 C LYS A 32 0.364 -5.710 -1.222 1.00 0.00 C ATOM 439 O LYS A 32 0.573 -5.279 -2.358 1.00 0.00 O ATOM 440 CB LYS A 32 -1.404 -7.447 -1.800 1.00 0.00 C ATOM 441 CG LYS A 32 -0.454 -8.662 -1.739 1.00 0.00 C ATOM 442 CD LYS A 32 -0.702 -9.644 -2.894 1.00 0.00 C ATOM 443 CE LYS A 32 -0.149 -9.065 -4.202 1.00 0.00 C ATOM 444 NZ LYS A 32 -0.648 -9.810 -5.379 1.00 0.00 N ATOM 0 H LYS A 32 -2.228 -4.939 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.879 -6.744 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.417 -7.770 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.428 -7.060 -2.819 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.579 -8.316 -1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.587 -9.179 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.224 -10.600 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.770 -9.837 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.434 -8.016 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.940 -9.098 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.255 -9.392 -6.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.354 -10.805 -5.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.686 -9.757 -5.409 1.00 0.00 H new ATOM 458 N CYS A 33 1.297 -5.683 -0.276 1.00 0.00 N ATOM 459 CA CYS A 33 2.639 -5.125 -0.464 1.00 0.00 C ATOM 460 C CYS A 33 3.568 -6.207 -1.031 1.00 0.00 C ATOM 461 O CYS A 33 3.744 -7.265 -0.426 1.00 0.00 O ATOM 462 CB CYS A 33 3.117 -4.501 0.853 1.00 0.00 C ATOM 463 SG CYS A 33 1.895 -3.352 1.555 1.00 0.00 S ATOM 0 H CYS A 33 1.143 -6.054 0.661 1.00 0.00 H new ATOM 0 HA CYS A 33 2.638 -4.319 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.324 -5.292 1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.054 -3.972 0.683 1.00 0.00 H new ATOM 468 N TYR A 34 4.141 -5.950 -2.209 1.00 0.00 N ATOM 469 CA TYR A 34 4.855 -6.947 -3.020 1.00 0.00 C ATOM 470 C TYR A 34 6.059 -7.593 -2.313 1.00 0.00 C ATOM 471 O TYR A 34 6.087 -8.807 -2.123 1.00 0.00 O ATOM 472 CB TYR A 34 5.339 -6.301 -4.333 1.00 0.00 C ATOM 473 CG TYR A 34 4.376 -6.165 -5.499 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.996 -6.436 -5.397 1.00 0.00 C ATOM 475 CD2 TYR A 34 4.919 -5.807 -6.751 1.00 0.00 C ATOM 476 CE1 TYR A 34 2.178 -6.375 -6.542 1.00 0.00 C ATOM 477 CE2 TYR A 34 4.105 -5.726 -7.893 1.00 0.00 C ATOM 478 CZ TYR A 34 2.734 -6.023 -7.792 1.00 0.00 C ATOM 479 OH TYR A 34 1.961 -6.001 -8.904 1.00 0.00 O ATOM 0 H TYR A 34 4.123 -5.024 -2.637 1.00 0.00 H new ATOM 0 HA TYR A 34 4.136 -7.744 -3.207 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.702 -5.302 -4.091 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.197 -6.876 -4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.566 -6.691 -4.440 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.974 -5.592 -6.832 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.124 -6.598 -6.464 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.530 -5.437 -8.843 1.00 0.00 H new ATOM 0 HH TYR A 34 2.505 -5.737 -9.675 1.00 0.00 H new ATOM 489 N TYR A 35 7.036 -6.762 -1.945 1.00 0.00 N ATOM 490 CA TYR A 35 8.373 -7.172 -1.499 1.00 0.00 C ATOM 491 C TYR A 35 8.792 -6.525 -0.154 1.00 0.00 C ATOM 492 O TYR A 35 9.968 -6.213 0.060 1.00 0.00 O ATOM 493 CB TYR A 35 9.357 -6.838 -2.632 1.00 0.00 C ATOM 494 CG TYR A 35 8.939 -7.183 -4.054 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.486 -8.476 -4.389 1.00 0.00 C ATOM 496 CD2 TYR A 35 9.008 -6.189 -5.049 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.061 -8.757 -5.706 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.594 -6.475 -6.360 1.00 0.00 C ATOM 499 CZ TYR A 35 8.106 -7.751 -6.697 1.00 0.00 C ATOM 500 OH TYR A 35 7.683 -7.981 -7.975 1.00 0.00 O ATOM 0 H TYR A 35 6.916 -5.749 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 35 8.374 -8.243 -1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.564 -5.768 -2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.296 -7.352 -2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.464 -9.252 -3.638 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.380 -5.205 -4.803 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.701 -9.744 -5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.651 -5.707 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 35 7.792 -7.166 -8.508 1.00 0.00 H new ATOM 510 N CYS A 36 7.795 -6.214 0.695 1.00 0.00 N ATOM 511 CA CYS A 36 7.947 -5.409 1.926 1.00 0.00 C ATOM 512 C CYS A 36 6.734 -5.550 2.861 1.00 0.00 C ATOM 513 O CYS A 36 6.876 -5.366 4.089 1.00 0.00 O ATOM 514 CB CYS A 36 8.161 -3.963 1.480 1.00 0.00 C ATOM 515 SG CYS A 36 8.174 -2.735 2.794 1.00 0.00 S ATOM 516 OXT CYS A 36 5.634 -5.893 2.379 1.00 0.00 O ATOM 0 H CYS A 36 6.835 -6.523 0.542 1.00 0.00 H new ATOM 0 HA CYS A 36 8.797 -5.760 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.108 -3.904 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.376 -3.701 0.771 1.00 0.00 H new