USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 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 10 CYS SG : rot 88:sc= -0.125 USER MOD Set 1.2: A 13 CYS SG : rot -135:sc= -0.941 USER MOD Set 1.3: A 43 CYS SG : rot 135:sc= 0.0323 USER MOD Set 1.4: A 46 CYS SG : rot -79:sc= -3.48! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 138:sc= 1.27 USER MOD Single : A 17 TYR OH : rot -140:sc= 0.43 USER MOD Single : A 21 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.0503) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 85:sc= 0.991 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot -89:sc= -2.77! USER MOD Single : A 50 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.0112) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -6.13! C(o=-6.1!,f=-6.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.307 -14.931 9.090 1.00 0.00 N ATOM 89 CA LYS A 7 -12.332 -14.805 7.971 1.00 0.00 C ATOM 90 C LYS A 7 -11.211 -13.840 8.362 1.00 0.00 C ATOM 91 O LYS A 7 -11.456 -12.746 8.828 1.00 0.00 O ATOM 92 CB LYS A 7 -13.139 -14.244 6.800 1.00 0.00 C ATOM 93 CG LYS A 7 -13.369 -15.347 5.764 1.00 0.00 C ATOM 94 CD LYS A 7 -14.842 -15.765 5.776 1.00 0.00 C ATOM 95 CE LYS A 7 -15.422 -15.627 4.366 1.00 0.00 C ATOM 96 NZ LYS A 7 -16.898 -15.578 4.564 1.00 0.00 N ATOM 0 HA LYS A 7 -11.863 -15.757 7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.095 -13.858 7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.607 -13.408 6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.090 -14.992 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.735 -16.206 5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.936 -16.795 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.402 -15.143 6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.059 -14.724 3.876 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.135 -16.469 3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.369 -15.484 3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.215 -16.454 5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.141 -14.762 5.162 1.00 0.00 H new ATOM 110 N TYR A 8 -9.982 -14.235 8.177 1.00 0.00 N ATOM 111 CA TYR A 8 -8.852 -13.331 8.540 1.00 0.00 C ATOM 112 C TYR A 8 -8.163 -12.826 7.273 1.00 0.00 C ATOM 113 O TYR A 8 -8.007 -13.549 6.310 1.00 0.00 O ATOM 114 CB TYR A 8 -7.891 -14.193 9.360 1.00 0.00 C ATOM 115 CG TYR A 8 -8.354 -14.245 10.796 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.639 -14.707 11.098 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.495 -13.836 11.825 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.072 -14.762 12.428 1.00 0.00 C ATOM 119 CE2 TYR A 8 -7.926 -13.893 13.156 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.214 -14.356 13.458 1.00 0.00 C ATOM 121 OH TYR A 8 -9.638 -14.412 14.771 1.00 0.00 O ATOM 0 H TYR A 8 -9.711 -15.140 7.792 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.187 -12.457 9.099 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.846 -15.200 8.945 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.883 -13.782 9.307 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.299 -15.022 10.303 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.503 -13.478 11.592 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.065 -15.117 12.659 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.265 -13.580 13.951 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.921 -14.096 15.360 1.00 0.00 H new ATOM 131 N GLU A 9 -7.748 -11.590 7.263 1.00 0.00 N ATOM 132 CA GLU A 9 -7.070 -11.047 6.055 1.00 0.00 C ATOM 133 C GLU A 9 -5.567 -10.905 6.309 1.00 0.00 C ATOM 134 O GLU A 9 -5.145 -10.341 7.298 1.00 0.00 O ATOM 135 CB GLU A 9 -7.708 -9.678 5.823 1.00 0.00 C ATOM 136 CG GLU A 9 -7.006 -8.979 4.657 1.00 0.00 C ATOM 137 CD GLU A 9 -8.047 -8.297 3.769 1.00 0.00 C ATOM 138 OE1 GLU A 9 -9.060 -7.872 4.299 1.00 0.00 O ATOM 139 OE2 GLU A 9 -7.813 -8.210 2.576 1.00 0.00 O ATOM 0 H GLU A 9 -7.849 -10.934 8.038 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.184 -11.700 5.190 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.770 -9.792 5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.630 -9.071 6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.296 -8.243 5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.435 -9.703 4.076 1.00 0.00 H new ATOM 146 N CYS A 10 -4.756 -11.412 5.422 1.00 0.00 N ATOM 147 CA CYS A 10 -3.281 -11.305 5.612 1.00 0.00 C ATOM 148 C CYS A 10 -2.822 -9.866 5.399 1.00 0.00 C ATOM 149 O CYS A 10 -2.915 -9.332 4.312 1.00 0.00 O ATOM 150 CB CYS A 10 -2.678 -12.194 4.530 1.00 0.00 C ATOM 151 SG CYS A 10 -0.977 -12.626 4.962 1.00 0.00 S ATOM 0 H CYS A 10 -5.050 -11.896 4.574 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.980 -11.602 6.617 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.274 -13.099 4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.698 -11.678 3.570 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.974 -13.705 5.688 1.00 0.00 H new ATOM 156 N GLU A 11 -2.304 -9.238 6.414 1.00 0.00 N ATOM 157 CA GLU A 11 -1.818 -7.843 6.238 1.00 0.00 C ATOM 158 C GLU A 11 -0.546 -7.846 5.381 1.00 0.00 C ATOM 159 O GLU A 11 -0.074 -6.815 4.946 1.00 0.00 O ATOM 160 CB GLU A 11 -1.506 -7.354 7.651 1.00 0.00 C ATOM 161 CG GLU A 11 -2.389 -6.150 7.985 1.00 0.00 C ATOM 162 CD GLU A 11 -1.638 -5.215 8.935 1.00 0.00 C ATOM 163 OE1 GLU A 11 -0.826 -5.709 9.701 1.00 0.00 O ATOM 164 OE2 GLU A 11 -1.887 -4.022 8.881 1.00 0.00 O ATOM 0 H GLU A 11 -2.196 -9.626 7.351 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.547 -7.204 5.738 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.679 -8.155 8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.454 -7.078 7.727 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.658 -5.619 7.072 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.319 -6.484 8.446 1.00 0.00 H new ATOM 171 N ALA A 12 0.022 -9.004 5.153 1.00 0.00 N ATOM 172 CA ALA A 12 1.273 -9.082 4.348 1.00 0.00 C ATOM 173 C ALA A 12 0.976 -9.137 2.845 1.00 0.00 C ATOM 174 O ALA A 12 1.661 -8.516 2.056 1.00 0.00 O ATOM 175 CB ALA A 12 1.950 -10.376 4.803 1.00 0.00 C ATOM 0 H ALA A 12 -0.330 -9.899 5.492 1.00 0.00 H new ATOM 0 HA ALA A 12 1.899 -8.203 4.499 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.883 -10.510 4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.160 -10.321 5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.290 -11.221 4.606 1.00 0.00 H new ATOM 181 N CYS A 13 -0.018 -9.882 2.428 1.00 0.00 N ATOM 182 CA CYS A 13 -0.298 -9.957 0.964 1.00 0.00 C ATOM 183 C CYS A 13 -1.739 -9.535 0.647 1.00 0.00 C ATOM 184 O CYS A 13 -2.011 -8.967 -0.392 1.00 0.00 O ATOM 185 CB CYS A 13 -0.019 -11.422 0.583 1.00 0.00 C ATOM 186 SG CYS A 13 -1.357 -12.513 1.141 1.00 0.00 S ATOM 0 H CYS A 13 -0.636 -10.431 3.026 1.00 0.00 H new ATOM 0 HA CYS A 13 0.325 -9.272 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.093 -11.504 -0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.924 -11.742 1.027 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.849 -13.573 1.697 1.00 0.00 H new ATOM 191 N GLY A 14 -2.661 -9.798 1.529 1.00 0.00 N ATOM 192 CA GLY A 14 -4.074 -9.398 1.261 1.00 0.00 C ATOM 193 C GLY A 14 -4.922 -10.645 1.010 1.00 0.00 C ATOM 194 O GLY A 14 -5.957 -10.590 0.375 1.00 0.00 O ATOM 0 H GLY A 14 -2.501 -10.270 2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.472 -8.840 2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.117 -8.736 0.396 1.00 0.00 H new ATOM 198 N TYR A 15 -4.494 -11.767 1.512 1.00 0.00 N ATOM 199 CA TYR A 15 -5.270 -13.022 1.317 1.00 0.00 C ATOM 200 C TYR A 15 -6.366 -13.112 2.384 1.00 0.00 C ATOM 201 O TYR A 15 -6.382 -12.354 3.330 1.00 0.00 O ATOM 202 CB TYR A 15 -4.239 -14.146 1.484 1.00 0.00 C ATOM 203 CG TYR A 15 -4.937 -15.484 1.578 1.00 0.00 C ATOM 204 CD1 TYR A 15 -5.202 -16.221 0.417 1.00 0.00 C ATOM 205 CD2 TYR A 15 -5.319 -15.985 2.828 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.849 -17.459 0.508 1.00 0.00 C ATOM 207 CE2 TYR A 15 -5.967 -17.222 2.919 1.00 0.00 C ATOM 208 CZ TYR A 15 -6.232 -17.961 1.757 1.00 0.00 C ATOM 209 OH TYR A 15 -6.872 -19.182 1.844 1.00 0.00 O ATOM 0 H TYR A 15 -3.635 -11.870 2.052 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.765 -13.076 0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.550 -14.146 0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.644 -13.974 2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.907 -15.835 -0.548 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.113 -15.416 3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.053 -18.028 -0.387 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.263 -17.607 3.884 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.507 -19.690 2.599 1.00 0.00 H new ATOM 219 N ILE A 16 -7.279 -14.029 2.237 1.00 0.00 N ATOM 220 CA ILE A 16 -8.368 -14.154 3.247 1.00 0.00 C ATOM 221 C ILE A 16 -8.491 -15.603 3.718 1.00 0.00 C ATOM 222 O ILE A 16 -8.791 -16.494 2.949 1.00 0.00 O ATOM 223 CB ILE A 16 -9.635 -13.711 2.514 1.00 0.00 C ATOM 224 CG1 ILE A 16 -9.521 -12.225 2.165 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.859 -13.940 3.408 1.00 0.00 C ATOM 226 CD1 ILE A 16 -9.476 -11.392 3.449 1.00 0.00 C ATOM 0 H ILE A 16 -7.320 -14.695 1.466 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.181 -13.552 4.136 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.749 -14.294 1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.622 -12.049 1.575 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.369 -11.920 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.759 -13.623 2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.937 -14.999 3.654 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.753 -13.361 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.395 -10.335 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -10.388 -11.558 4.023 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.613 -11.689 4.045 1.00 0.00 H new ATOM 238 N TYR A 17 -8.266 -15.841 4.979 1.00 0.00 N ATOM 239 CA TYR A 17 -8.377 -17.233 5.502 1.00 0.00 C ATOM 240 C TYR A 17 -9.849 -17.580 5.755 1.00 0.00 C ATOM 241 O TYR A 17 -10.563 -16.854 6.417 1.00 0.00 O ATOM 242 CB TYR A 17 -7.580 -17.241 6.815 1.00 0.00 C ATOM 243 CG TYR A 17 -7.867 -18.517 7.581 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.313 -19.731 7.155 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.701 -18.487 8.705 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.594 -20.912 7.853 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.979 -19.667 9.402 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.427 -20.879 8.975 1.00 0.00 C ATOM 249 OH TYR A 17 -8.704 -22.042 9.665 1.00 0.00 O ATOM 0 H TYR A 17 -8.011 -15.135 5.670 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.992 -17.971 4.799 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.513 -17.164 6.604 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.848 -16.375 7.420 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.669 -19.756 6.288 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.130 -17.552 9.034 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.167 -21.848 7.525 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.620 -19.642 10.271 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.646 -22.045 9.937 1.00 0.00 H new ATOM 259 N GLU A 18 -10.297 -18.693 5.242 1.00 0.00 N ATOM 260 CA GLU A 18 -11.714 -19.103 5.459 1.00 0.00 C ATOM 261 C GLU A 18 -11.768 -20.238 6.492 1.00 0.00 C ATOM 262 O GLU A 18 -11.334 -21.338 6.215 1.00 0.00 O ATOM 263 CB GLU A 18 -12.196 -19.596 4.094 1.00 0.00 C ATOM 264 CG GLU A 18 -12.092 -18.461 3.075 1.00 0.00 C ATOM 265 CD GLU A 18 -11.894 -19.048 1.676 1.00 0.00 C ATOM 266 OE1 GLU A 18 -11.392 -20.157 1.586 1.00 0.00 O ATOM 267 OE2 GLU A 18 -12.248 -18.381 0.718 1.00 0.00 O ATOM 0 H GLU A 18 -9.741 -19.338 4.680 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.334 -18.290 5.837 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.595 -20.446 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.227 -19.942 4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.995 -17.851 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.258 -17.806 3.328 1.00 0.00 H new ATOM 274 N PRO A 19 -12.294 -19.937 7.656 1.00 0.00 N ATOM 275 CA PRO A 19 -12.386 -20.962 8.727 1.00 0.00 C ATOM 276 C PRO A 19 -13.393 -22.057 8.369 1.00 0.00 C ATOM 277 O PRO A 19 -13.024 -23.152 7.992 1.00 0.00 O ATOM 278 CB PRO A 19 -12.835 -20.166 9.950 1.00 0.00 C ATOM 279 CG PRO A 19 -13.503 -18.943 9.407 1.00 0.00 C ATOM 280 CD PRO A 19 -12.849 -18.643 8.082 1.00 0.00 C ATOM 0 HA PRO A 19 -11.444 -21.486 8.890 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.521 -20.747 10.566 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.986 -19.902 10.580 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.573 -19.110 9.281 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.390 -18.104 10.093 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.570 -18.261 7.359 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.069 -17.889 8.184 1.00 0.00 H new ATOM 288 N GLU A 20 -14.659 -21.775 8.492 1.00 0.00 N ATOM 289 CA GLU A 20 -15.701 -22.798 8.168 1.00 0.00 C ATOM 290 C GLU A 20 -15.393 -23.495 6.838 1.00 0.00 C ATOM 291 O GLU A 20 -15.785 -24.623 6.612 1.00 0.00 O ATOM 292 CB GLU A 20 -17.007 -22.010 8.067 1.00 0.00 C ATOM 293 CG GLU A 20 -16.860 -20.911 7.012 1.00 0.00 C ATOM 294 CD GLU A 20 -17.595 -21.325 5.736 1.00 0.00 C ATOM 295 OE1 GLU A 20 -18.767 -21.654 5.831 1.00 0.00 O ATOM 296 OE2 GLU A 20 -16.976 -21.305 4.685 1.00 0.00 O ATOM 0 H GLU A 20 -15.023 -20.875 8.805 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.747 -23.582 8.923 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.827 -22.677 7.801 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.255 -21.570 9.033 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.266 -19.973 7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.806 -20.738 6.797 1.00 0.00 H new ATOM 303 N LYS A 21 -14.694 -22.833 5.957 1.00 0.00 N ATOM 304 CA LYS A 21 -14.365 -23.461 4.646 1.00 0.00 C ATOM 305 C LYS A 21 -13.064 -24.262 4.746 1.00 0.00 C ATOM 306 O LYS A 21 -12.921 -25.305 4.141 1.00 0.00 O ATOM 307 CB LYS A 21 -14.208 -22.293 3.672 1.00 0.00 C ATOM 308 CG LYS A 21 -14.804 -22.678 2.316 1.00 0.00 C ATOM 309 CD LYS A 21 -14.271 -21.732 1.238 1.00 0.00 C ATOM 310 CE LYS A 21 -14.759 -22.199 -0.135 1.00 0.00 C ATOM 311 NZ LYS A 21 -16.153 -21.684 -0.242 1.00 0.00 N ATOM 0 H LYS A 21 -14.337 -21.886 6.088 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.137 -24.159 4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.710 -21.408 4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.154 -22.038 3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.544 -23.708 2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.892 -22.625 2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.612 -20.715 1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.181 -21.713 1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.130 -21.805 -0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.732 -23.286 -0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.778 -22.443 -0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.476 -21.361 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.179 -20.889 -0.912 1.00 0.00 H new ATOM 325 N GLY A 22 -12.119 -23.789 5.508 1.00 0.00 N ATOM 326 CA GLY A 22 -10.836 -24.534 5.644 1.00 0.00 C ATOM 327 C GLY A 22 -9.822 -24.007 4.627 1.00 0.00 C ATOM 328 O GLY A 22 -10.170 -23.625 3.526 1.00 0.00 O ATOM 0 H GLY A 22 -12.178 -22.922 6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.444 -24.420 6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.004 -25.599 5.485 1.00 0.00 H new ATOM 332 N ASP A 23 -8.569 -23.987 4.986 1.00 0.00 N ATOM 333 CA ASP A 23 -7.527 -23.492 4.046 1.00 0.00 C ATOM 334 C ASP A 23 -7.082 -24.623 3.122 1.00 0.00 C ATOM 335 O ASP A 23 -5.938 -25.028 3.126 1.00 0.00 O ATOM 336 CB ASP A 23 -6.371 -23.038 4.936 1.00 0.00 C ATOM 337 CG ASP A 23 -5.751 -21.759 4.366 1.00 0.00 C ATOM 338 OD1 ASP A 23 -6.429 -21.075 3.617 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.608 -21.482 4.692 1.00 0.00 O ATOM 0 H ASP A 23 -8.221 -24.294 5.894 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.889 -22.683 3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.729 -22.859 5.950 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.617 -23.823 4.998 1.00 0.00 H new ATOM 344 N LYS A 24 -7.981 -25.144 2.335 1.00 0.00 N ATOM 345 CA LYS A 24 -7.617 -26.258 1.408 1.00 0.00 C ATOM 346 C LYS A 24 -6.336 -25.915 0.636 1.00 0.00 C ATOM 347 O LYS A 24 -5.600 -26.787 0.218 1.00 0.00 O ATOM 348 CB LYS A 24 -8.802 -26.382 0.449 1.00 0.00 C ATOM 349 CG LYS A 24 -9.332 -27.818 0.470 1.00 0.00 C ATOM 350 CD LYS A 24 -9.180 -28.438 -0.922 1.00 0.00 C ATOM 351 CE LYS A 24 -10.307 -27.941 -1.829 1.00 0.00 C ATOM 352 NZ LYS A 24 -9.699 -27.870 -3.188 1.00 0.00 N ATOM 0 H LYS A 24 -8.956 -24.847 2.292 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.425 -27.188 1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.591 -25.688 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.495 -26.112 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.785 -28.408 1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.380 -27.826 0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.212 -28.171 -1.347 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.208 -29.525 -0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.158 -28.622 -1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.672 -26.966 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.410 -27.536 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.896 -27.210 -3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.366 -28.814 -3.469 1.00 0.00 H new ATOM 366 N PHE A 25 -6.064 -24.653 0.452 1.00 0.00 N ATOM 367 CA PHE A 25 -4.828 -24.257 -0.284 1.00 0.00 C ATOM 368 C PHE A 25 -3.599 -24.467 0.608 1.00 0.00 C ATOM 369 O PHE A 25 -2.485 -24.572 0.133 1.00 0.00 O ATOM 370 CB PHE A 25 -5.014 -22.773 -0.606 1.00 0.00 C ATOM 371 CG PHE A 25 -5.344 -22.609 -2.069 1.00 0.00 C ATOM 372 CD1 PHE A 25 -4.527 -23.196 -3.044 1.00 0.00 C ATOM 373 CD2 PHE A 25 -6.470 -21.872 -2.454 1.00 0.00 C ATOM 374 CE1 PHE A 25 -4.836 -23.045 -4.401 1.00 0.00 C ATOM 375 CE2 PHE A 25 -6.779 -21.720 -3.811 1.00 0.00 C ATOM 376 CZ PHE A 25 -5.961 -22.306 -4.784 1.00 0.00 C ATOM 0 H PHE A 25 -6.642 -23.879 0.778 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.673 -24.849 -1.186 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.813 -22.355 0.006 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.106 -22.222 -0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.658 -23.765 -2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.101 -21.420 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.206 -23.499 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.648 -21.151 -4.107 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.198 -22.188 -5.831 1.00 0.00 H new ATOM 386 N ALA A 26 -3.794 -24.533 1.899 1.00 0.00 N ATOM 387 CA ALA A 26 -2.640 -24.740 2.820 1.00 0.00 C ATOM 388 C ALA A 26 -2.665 -26.165 3.377 1.00 0.00 C ATOM 389 O ALA A 26 -1.638 -26.768 3.616 1.00 0.00 O ATOM 390 CB ALA A 26 -2.838 -23.722 3.943 1.00 0.00 C ATOM 0 H ALA A 26 -4.703 -24.452 2.355 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.681 -24.608 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.025 -23.813 4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.842 -22.715 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.788 -23.911 4.442 1.00 0.00 H new ATOM 396 N GLY A 27 -3.833 -26.711 3.576 1.00 0.00 N ATOM 397 CA GLY A 27 -3.924 -28.101 4.108 1.00 0.00 C ATOM 398 C GLY A 27 -4.828 -28.139 5.345 1.00 0.00 C ATOM 399 O GLY A 27 -4.618 -28.923 6.249 1.00 0.00 O ATOM 0 H GLY A 27 -4.727 -26.256 3.394 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.319 -28.766 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.929 -28.465 4.365 1.00 0.00 H new ATOM 403 N ILE A 28 -5.837 -27.310 5.397 1.00 0.00 N ATOM 404 CA ILE A 28 -6.744 -27.324 6.582 1.00 0.00 C ATOM 405 C ILE A 28 -8.199 -27.545 6.122 1.00 0.00 C ATOM 406 O ILE A 28 -8.668 -26.871 5.228 1.00 0.00 O ATOM 407 CB ILE A 28 -6.559 -25.944 7.232 1.00 0.00 C ATOM 408 CG1 ILE A 28 -5.221 -25.912 7.974 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.691 -25.671 8.230 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.422 -24.679 7.545 1.00 0.00 C ATOM 0 H ILE A 28 -6.071 -26.628 4.675 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.518 -28.126 7.285 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.576 -25.181 6.454 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.392 -25.890 9.050 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.654 -26.818 7.760 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.548 -24.690 8.683 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.648 -25.694 7.709 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.683 -26.435 9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.470 -24.660 8.075 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.238 -24.720 6.471 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.988 -23.778 7.782 1.00 0.00 H new ATOM 422 N PRO A 29 -8.867 -28.484 6.751 1.00 0.00 N ATOM 423 CA PRO A 29 -10.277 -28.780 6.388 1.00 0.00 C ATOM 424 C PRO A 29 -11.201 -27.656 6.873 1.00 0.00 C ATOM 425 O PRO A 29 -10.769 -26.759 7.569 1.00 0.00 O ATOM 426 CB PRO A 29 -10.575 -30.082 7.126 1.00 0.00 C ATOM 427 CG PRO A 29 -9.619 -30.102 8.277 1.00 0.00 C ATOM 428 CD PRO A 29 -8.390 -29.349 7.841 1.00 0.00 C ATOM 0 HA PRO A 29 -10.433 -28.861 5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.609 -30.113 7.471 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -10.430 -30.946 6.477 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.064 -29.637 9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -9.367 -31.126 8.551 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.970 -28.764 8.659 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.608 -30.027 7.499 1.00 0.00 H new ATOM 436 N PRO A 30 -12.452 -27.739 6.489 1.00 0.00 N ATOM 437 CA PRO A 30 -13.437 -26.710 6.897 1.00 0.00 C ATOM 438 C PRO A 30 -13.769 -26.857 8.382 1.00 0.00 C ATOM 439 O PRO A 30 -13.081 -27.533 9.120 1.00 0.00 O ATOM 440 CB PRO A 30 -14.661 -27.018 6.042 1.00 0.00 C ATOM 441 CG PRO A 30 -14.539 -28.468 5.715 1.00 0.00 C ATOM 442 CD PRO A 30 -13.066 -28.781 5.651 1.00 0.00 C ATOM 0 HA PRO A 30 -13.073 -25.692 6.758 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.584 -26.810 6.583 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.677 -26.408 5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.030 -29.077 6.473 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -15.023 -28.691 4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.852 -29.779 6.032 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.693 -28.744 4.628 1.00 0.00 H new ATOM 450 N GLY A 31 -14.825 -26.237 8.818 1.00 0.00 N ATOM 451 CA GLY A 31 -15.222 -26.335 10.254 1.00 0.00 C ATOM 452 C GLY A 31 -14.019 -26.038 11.157 1.00 0.00 C ATOM 453 O GLY A 31 -13.938 -26.517 12.270 1.00 0.00 O ATOM 0 H GLY A 31 -15.438 -25.661 8.240 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -16.027 -25.631 10.465 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.607 -27.333 10.465 1.00 0.00 H new ATOM 457 N THR A 32 -13.085 -25.251 10.691 1.00 0.00 N ATOM 458 CA THR A 32 -11.896 -24.928 11.534 1.00 0.00 C ATOM 459 C THR A 32 -11.695 -23.408 11.608 1.00 0.00 C ATOM 460 O THR A 32 -11.359 -22.786 10.619 1.00 0.00 O ATOM 461 CB THR A 32 -10.709 -25.583 10.823 1.00 0.00 C ATOM 462 OG1 THR A 32 -11.100 -26.853 10.322 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.554 -25.757 11.809 1.00 0.00 C ATOM 0 H THR A 32 -13.094 -24.819 9.767 1.00 0.00 H new ATOM 0 HA THR A 32 -12.011 -25.289 12.556 1.00 0.00 H new ATOM 0 HB THR A 32 -10.387 -24.949 9.997 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.519 -26.743 9.443 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.710 -26.223 11.302 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.253 -24.782 12.193 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.874 -26.390 12.637 1.00 0.00 H new ATOM 471 N PRO A 33 -11.903 -22.852 12.779 1.00 0.00 N ATOM 472 CA PRO A 33 -11.736 -21.388 12.960 1.00 0.00 C ATOM 473 C PRO A 33 -10.253 -21.005 12.893 1.00 0.00 C ATOM 474 O PRO A 33 -9.382 -21.798 13.189 1.00 0.00 O ATOM 475 CB PRO A 33 -12.306 -21.129 14.352 1.00 0.00 C ATOM 476 CG PRO A 33 -12.180 -22.435 15.068 1.00 0.00 C ATOM 477 CD PRO A 33 -12.309 -23.516 14.027 1.00 0.00 C ATOM 0 HA PRO A 33 -12.234 -20.802 12.188 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.753 -20.342 14.865 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.346 -20.806 14.299 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.220 -22.504 15.580 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.955 -22.536 15.828 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.668 -24.368 14.254 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.330 -23.893 13.966 1.00 0.00 H new ATOM 485 N PHE A 34 -9.961 -19.793 12.499 1.00 0.00 N ATOM 486 CA PHE A 34 -8.535 -19.361 12.407 1.00 0.00 C ATOM 487 C PHE A 34 -7.833 -19.570 13.754 1.00 0.00 C ATOM 488 O PHE A 34 -6.639 -19.787 13.812 1.00 0.00 O ATOM 489 CB PHE A 34 -8.599 -17.871 12.030 1.00 0.00 C ATOM 490 CG PHE A 34 -7.251 -17.211 12.241 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.313 -17.182 11.202 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.944 -16.629 13.478 1.00 0.00 C ATOM 493 CE1 PHE A 34 -5.068 -16.570 11.400 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.699 -16.019 13.675 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.761 -15.989 12.636 1.00 0.00 C ATOM 0 H PHE A 34 -10.647 -19.085 12.237 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.967 -19.934 11.674 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.903 -17.766 10.988 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.355 -17.369 12.634 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.549 -17.631 10.248 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.668 -16.651 14.280 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.345 -16.547 10.598 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.462 -15.571 14.629 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.801 -15.518 12.788 1.00 0.00 H new ATOM 505 N VAL A 35 -8.561 -19.510 14.832 1.00 0.00 N ATOM 506 CA VAL A 35 -7.927 -19.708 16.165 1.00 0.00 C ATOM 507 C VAL A 35 -7.386 -21.136 16.283 1.00 0.00 C ATOM 508 O VAL A 35 -6.532 -21.422 17.099 1.00 0.00 O ATOM 509 CB VAL A 35 -9.048 -19.469 17.176 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.577 -18.041 17.024 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.183 -20.462 16.925 1.00 0.00 C ATOM 0 H VAL A 35 -9.565 -19.333 14.849 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.085 -19.036 16.329 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.661 -19.608 18.185 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.377 -17.870 17.745 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.769 -17.332 17.204 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.963 -17.902 16.014 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.982 -20.291 17.646 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.570 -20.325 15.915 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.807 -21.479 17.034 1.00 0.00 H new ATOM 521 N ASP A 36 -7.875 -22.037 15.473 1.00 0.00 N ATOM 522 CA ASP A 36 -7.389 -23.445 15.540 1.00 0.00 C ATOM 523 C ASP A 36 -6.198 -23.653 14.595 1.00 0.00 C ATOM 524 O ASP A 36 -5.532 -24.668 14.642 1.00 0.00 O ATOM 525 CB ASP A 36 -8.579 -24.295 15.093 1.00 0.00 C ATOM 526 CG ASP A 36 -9.420 -24.681 16.313 1.00 0.00 C ATOM 527 OD1 ASP A 36 -9.287 -24.023 17.332 1.00 0.00 O ATOM 528 OD2 ASP A 36 -10.184 -25.626 16.207 1.00 0.00 O ATOM 0 H ASP A 36 -8.590 -21.858 14.768 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.045 -23.710 16.540 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.188 -23.740 14.379 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.227 -25.192 14.582 1.00 0.00 H new ATOM 533 N LEU A 37 -5.923 -22.706 13.734 1.00 0.00 N ATOM 534 CA LEU A 37 -4.775 -22.870 12.792 1.00 0.00 C ATOM 535 C LEU A 37 -3.501 -23.221 13.563 1.00 0.00 C ATOM 536 O LEU A 37 -3.379 -22.947 14.741 1.00 0.00 O ATOM 537 CB LEU A 37 -4.620 -21.512 12.102 1.00 0.00 C ATOM 538 CG LEU A 37 -5.697 -21.358 11.024 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.510 -20.017 10.312 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.578 -22.496 10.007 1.00 0.00 C ATOM 0 H LEU A 37 -6.440 -21.832 13.643 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.948 -23.673 12.076 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.706 -20.709 12.834 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.629 -21.431 11.655 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.682 -21.394 11.489 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.275 -19.903 9.544 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.598 -19.206 11.035 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.523 -19.985 9.850 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.346 -22.382 9.242 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.594 -22.465 9.540 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.709 -23.452 10.514 1.00 0.00 H new ATOM 552 N SER A 38 -2.549 -23.821 12.905 1.00 0.00 N ATOM 553 CA SER A 38 -1.282 -24.188 13.596 1.00 0.00 C ATOM 554 C SER A 38 -0.574 -22.926 14.096 1.00 0.00 C ATOM 555 O SER A 38 -0.533 -21.916 13.419 1.00 0.00 O ATOM 556 CB SER A 38 -0.442 -24.891 12.529 1.00 0.00 C ATOM 557 OG SER A 38 0.277 -25.962 13.123 1.00 0.00 O ATOM 0 H SER A 38 -2.594 -24.073 11.918 1.00 0.00 H new ATOM 0 HA SER A 38 -1.449 -24.824 14.465 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.086 -25.268 11.734 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.250 -24.184 12.071 1.00 0.00 H new ATOM 0 HG SER A 38 0.814 -26.414 12.439 1.00 0.00 H new ATOM 563 N ASP A 39 -0.020 -22.973 15.275 1.00 0.00 N ATOM 564 CA ASP A 39 0.683 -21.774 15.819 1.00 0.00 C ATOM 565 C ASP A 39 1.694 -21.240 14.798 1.00 0.00 C ATOM 566 O ASP A 39 2.043 -20.076 14.807 1.00 0.00 O ATOM 567 CB ASP A 39 1.398 -22.274 17.075 1.00 0.00 C ATOM 568 CG ASP A 39 2.039 -21.091 17.803 1.00 0.00 C ATOM 569 OD1 ASP A 39 1.486 -20.006 17.731 1.00 0.00 O ATOM 570 OD2 ASP A 39 3.072 -21.291 18.420 1.00 0.00 O ATOM 0 H ASP A 39 -0.023 -23.789 15.887 1.00 0.00 H new ATOM 0 HA ASP A 39 -0.003 -20.956 16.038 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.690 -22.779 17.732 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.160 -23.005 16.806 1.00 0.00 H new ATOM 575 N SER A 40 2.164 -22.082 13.919 1.00 0.00 N ATOM 576 CA SER A 40 3.148 -21.621 12.898 1.00 0.00 C ATOM 577 C SER A 40 2.515 -21.649 11.504 1.00 0.00 C ATOM 578 O SER A 40 3.196 -21.776 10.505 1.00 0.00 O ATOM 579 CB SER A 40 4.306 -22.617 12.983 1.00 0.00 C ATOM 580 OG SER A 40 5.524 -21.911 13.169 1.00 0.00 O ATOM 0 H SER A 40 1.910 -23.068 13.863 1.00 0.00 H new ATOM 0 HA SER A 40 3.479 -20.598 13.076 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.145 -23.309 13.809 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.354 -23.214 12.072 1.00 0.00 H new ATOM 0 HG SER A 40 6.266 -22.548 13.225 1.00 0.00 H new ATOM 586 N PHE A 41 1.217 -21.528 11.429 1.00 0.00 N ATOM 587 CA PHE A 41 0.542 -21.545 10.100 1.00 0.00 C ATOM 588 C PHE A 41 1.136 -20.453 9.200 1.00 0.00 C ATOM 589 O PHE A 41 1.281 -19.315 9.600 1.00 0.00 O ATOM 590 CB PHE A 41 -0.945 -21.285 10.411 1.00 0.00 C ATOM 591 CG PHE A 41 -1.674 -20.788 9.177 1.00 0.00 C ATOM 592 CD1 PHE A 41 -2.128 -21.697 8.213 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.894 -19.416 9.002 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.800 -21.233 7.075 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.566 -18.952 7.866 1.00 0.00 C ATOM 596 CZ PHE A 41 -3.019 -19.861 6.903 1.00 0.00 C ATOM 0 H PHE A 41 0.595 -21.418 12.230 1.00 0.00 H new ATOM 0 HA PHE A 41 0.674 -22.486 9.565 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.412 -22.202 10.770 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.031 -20.549 11.211 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.960 -22.755 8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.544 -18.715 9.745 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.149 -21.933 6.331 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.735 -17.894 7.732 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.538 -19.504 6.026 1.00 0.00 H new ATOM 606 N MET A 42 1.475 -20.793 7.985 1.00 0.00 N ATOM 607 CA MET A 42 2.052 -19.773 7.060 1.00 0.00 C ATOM 608 C MET A 42 1.076 -19.515 5.909 1.00 0.00 C ATOM 609 O MET A 42 0.359 -20.398 5.482 1.00 0.00 O ATOM 610 CB MET A 42 3.358 -20.375 6.523 1.00 0.00 C ATOM 611 CG MET A 42 4.167 -20.996 7.669 1.00 0.00 C ATOM 612 SD MET A 42 5.931 -20.718 7.386 1.00 0.00 S ATOM 613 CE MET A 42 6.518 -21.391 8.960 1.00 0.00 C ATOM 0 H MET A 42 1.378 -21.730 7.593 1.00 0.00 H new ATOM 0 HA MET A 42 2.233 -18.824 7.564 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.135 -21.134 5.773 1.00 0.00 H new ATOM 0 HB3 MET A 42 3.947 -19.602 6.030 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.867 -20.555 8.620 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.963 -22.065 7.734 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.605 -21.320 9.004 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.084 -20.823 9.783 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.219 -22.436 9.043 1.00 0.00 H new ATOM 623 N CYS A 43 1.042 -18.314 5.406 1.00 0.00 N ATOM 624 CA CYS A 43 0.111 -18.006 4.285 1.00 0.00 C ATOM 625 C CYS A 43 0.400 -18.912 3.086 1.00 0.00 C ATOM 626 O CYS A 43 1.541 -19.072 2.701 1.00 0.00 O ATOM 627 CB CYS A 43 0.411 -16.559 3.912 1.00 0.00 C ATOM 628 SG CYS A 43 -0.965 -15.874 2.958 1.00 0.00 S ATOM 0 H CYS A 43 1.617 -17.533 5.721 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.930 -18.161 4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.571 -15.967 4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.331 -16.507 3.329 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.256 -14.689 3.406 1.00 0.00 H new ATOM 633 N PRO A 44 -0.641 -19.460 2.511 1.00 0.00 N ATOM 634 CA PRO A 44 -0.464 -20.327 1.326 1.00 0.00 C ATOM 635 C PRO A 44 -0.227 -19.473 0.072 1.00 0.00 C ATOM 636 O PRO A 44 -0.086 -19.989 -1.019 1.00 0.00 O ATOM 637 CB PRO A 44 -1.787 -21.075 1.227 1.00 0.00 C ATOM 638 CG PRO A 44 -2.793 -20.194 1.902 1.00 0.00 C ATOM 639 CD PRO A 44 -2.053 -19.336 2.900 1.00 0.00 C ATOM 0 HA PRO A 44 0.393 -20.996 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.059 -21.257 0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.726 -22.048 1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.309 -19.572 1.171 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.553 -20.794 2.402 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.387 -18.299 2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.216 -19.683 3.920 1.00 0.00 H new ATOM 647 N ALA A 45 -0.192 -18.169 0.213 1.00 0.00 N ATOM 648 CA ALA A 45 0.023 -17.299 -0.976 1.00 0.00 C ATOM 649 C ALA A 45 1.277 -16.434 -0.802 1.00 0.00 C ATOM 650 O ALA A 45 1.981 -16.156 -1.753 1.00 0.00 O ATOM 651 CB ALA A 45 -1.225 -16.420 -1.049 1.00 0.00 C ATOM 0 H ALA A 45 -0.303 -17.675 1.099 1.00 0.00 H new ATOM 0 HA ALA A 45 0.174 -17.882 -1.884 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.146 -15.746 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.107 -17.050 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.313 -15.836 -0.133 1.00 0.00 H new ATOM 657 N CYS A 46 1.565 -16.000 0.397 1.00 0.00 N ATOM 658 CA CYS A 46 2.776 -15.149 0.597 1.00 0.00 C ATOM 659 C CYS A 46 3.697 -15.730 1.694 1.00 0.00 C ATOM 660 O CYS A 46 4.709 -15.149 2.035 1.00 0.00 O ATOM 661 CB CYS A 46 2.226 -13.743 0.938 1.00 0.00 C ATOM 662 SG CYS A 46 2.023 -13.486 2.726 1.00 0.00 S ATOM 0 H CYS A 46 1.021 -16.195 1.238 1.00 0.00 H new ATOM 0 HA CYS A 46 3.410 -15.108 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.902 -12.986 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.265 -13.603 0.443 1.00 0.00 H new ATOM 0 HG CYS A 46 0.928 -14.061 3.125 1.00 0.00 H new ATOM 667 N ARG A 47 3.365 -16.882 2.227 1.00 0.00 N ATOM 668 CA ARG A 47 4.229 -17.522 3.278 1.00 0.00 C ATOM 669 C ARG A 47 4.327 -16.664 4.548 1.00 0.00 C ATOM 670 O ARG A 47 5.208 -16.862 5.362 1.00 0.00 O ATOM 671 CB ARG A 47 5.610 -17.667 2.631 1.00 0.00 C ATOM 672 CG ARG A 47 6.128 -19.090 2.841 1.00 0.00 C ATOM 673 CD ARG A 47 6.174 -19.819 1.496 1.00 0.00 C ATOM 674 NE ARG A 47 5.799 -21.225 1.809 1.00 0.00 N ATOM 675 CZ ARG A 47 5.513 -22.056 0.843 1.00 0.00 C ATOM 676 NH1 ARG A 47 4.289 -22.476 0.686 1.00 0.00 N ATOM 677 NH2 ARG A 47 6.453 -22.466 0.036 1.00 0.00 N ATOM 0 H ARG A 47 2.529 -17.411 1.980 1.00 0.00 H new ATOM 0 HA ARG A 47 3.810 -18.477 3.594 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.549 -17.445 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.304 -16.948 3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.122 -19.065 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.481 -19.626 3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.480 -19.375 0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 47 7.168 -19.765 1.051 1.00 0.00 H new ATOM 0 HE ARG A 47 5.765 -21.540 2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 47 3.555 -22.156 1.318 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.065 -23.125 -0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.411 -22.137 0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.230 -23.115 -0.719 1.00 0.00 H new ATOM 691 N SER A 48 3.439 -15.729 4.739 1.00 0.00 N ATOM 692 CA SER A 48 3.507 -14.893 5.975 1.00 0.00 C ATOM 693 C SER A 48 3.122 -15.740 7.194 1.00 0.00 C ATOM 694 O SER A 48 2.392 -16.703 7.069 1.00 0.00 O ATOM 695 CB SER A 48 2.496 -13.767 5.765 1.00 0.00 C ATOM 696 OG SER A 48 2.158 -13.197 7.021 1.00 0.00 O ATOM 0 H SER A 48 2.675 -15.507 4.101 1.00 0.00 H new ATOM 0 HA SER A 48 4.508 -14.501 6.153 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.915 -13.005 5.108 1.00 0.00 H new ATOM 0 HB3 SER A 48 1.602 -14.153 5.276 1.00 0.00 H new ATOM 0 HG SER A 48 1.397 -13.680 7.405 1.00 0.00 H new ATOM 702 N PRO A 49 3.629 -15.359 8.340 1.00 0.00 N ATOM 703 CA PRO A 49 3.330 -16.109 9.585 1.00 0.00 C ATOM 704 C PRO A 49 1.883 -15.866 10.025 1.00 0.00 C ATOM 705 O PRO A 49 1.344 -14.790 9.852 1.00 0.00 O ATOM 706 CB PRO A 49 4.312 -15.528 10.599 1.00 0.00 C ATOM 707 CG PRO A 49 4.630 -14.159 10.087 1.00 0.00 C ATOM 708 CD PRO A 49 4.515 -14.212 8.585 1.00 0.00 C ATOM 0 HA PRO A 49 3.433 -17.188 9.469 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.872 -15.485 11.595 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.211 -16.140 10.674 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.941 -13.423 10.501 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.634 -13.859 10.386 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.095 -13.290 8.183 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.488 -14.351 8.114 1.00 0.00 H new ATOM 716 N LYS A 50 1.248 -16.857 10.591 1.00 0.00 N ATOM 717 CA LYS A 50 -0.164 -16.682 11.041 1.00 0.00 C ATOM 718 C LYS A 50 -0.284 -15.448 11.931 1.00 0.00 C ATOM 719 O LYS A 50 -1.294 -14.772 11.938 1.00 0.00 O ATOM 720 CB LYS A 50 -0.492 -17.951 11.826 1.00 0.00 C ATOM 721 CG LYS A 50 -1.972 -17.947 12.215 1.00 0.00 C ATOM 722 CD LYS A 50 -2.266 -19.153 13.110 1.00 0.00 C ATOM 723 CE LYS A 50 -3.442 -18.828 14.034 1.00 0.00 C ATOM 724 NZ LYS A 50 -2.831 -18.114 15.191 1.00 0.00 N ATOM 0 H LYS A 50 1.646 -17.781 10.761 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.849 -16.536 10.206 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.266 -18.831 11.224 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.129 -18.008 12.720 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.219 -17.023 12.738 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.594 -17.983 11.321 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.500 -20.025 12.499 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.385 -19.405 13.700 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.181 -18.205 13.530 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.955 -19.734 14.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.557 -17.543 15.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.441 -18.808 15.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.069 -17.493 14.852 1.00 0.00 H new ATOM 738 N ASN A 51 0.741 -15.135 12.672 1.00 0.00 N ATOM 739 CA ASN A 51 0.678 -13.931 13.541 1.00 0.00 C ATOM 740 C ASN A 51 0.500 -12.679 12.678 1.00 0.00 C ATOM 741 O ASN A 51 0.135 -11.627 13.163 1.00 0.00 O ATOM 742 CB ASN A 51 2.019 -13.896 14.274 1.00 0.00 C ATOM 743 CG ASN A 51 1.783 -13.603 15.758 1.00 0.00 C ATOM 744 OD1 ASN A 51 2.054 -14.433 16.603 1.00 0.00 O ATOM 745 ND2 ASN A 51 1.288 -12.449 16.111 1.00 0.00 N ATOM 0 H ASN A 51 1.615 -15.659 12.713 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.159 -13.963 14.238 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.534 -14.850 14.158 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.663 -13.131 13.839 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.128 -12.243 17.097 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.061 -11.753 15.401 1.00 0.00 H new ATOM 752 N GLN A 52 0.744 -12.787 11.399 1.00 0.00 N ATOM 753 CA GLN A 52 0.575 -11.608 10.511 1.00 0.00 C ATOM 754 C GLN A 52 -0.849 -11.574 9.943 1.00 0.00 C ATOM 755 O GLN A 52 -1.184 -10.727 9.136 1.00 0.00 O ATOM 756 CB GLN A 52 1.598 -11.813 9.394 1.00 0.00 C ATOM 757 CG GLN A 52 2.502 -10.585 9.298 1.00 0.00 C ATOM 758 CD GLN A 52 2.014 -9.692 8.159 1.00 0.00 C ATOM 759 OE1 GLN A 52 2.786 -9.290 7.310 1.00 0.00 O ATOM 760 NE2 GLN A 52 0.754 -9.364 8.107 1.00 0.00 N ATOM 0 H GLN A 52 1.053 -13.641 10.934 1.00 0.00 H new ATOM 0 HA GLN A 52 0.727 -10.665 11.036 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.195 -12.703 9.593 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.088 -11.977 8.445 1.00 0.00 H new ATOM 0 HG2 GLN A 52 2.490 -10.035 10.239 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.533 -10.890 9.121 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.109 -9.703 8.821 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.413 -8.768 7.353 1.00 0.00 H new ATOM 769 N PHE A 53 -1.697 -12.486 10.353 1.00 0.00 N ATOM 770 CA PHE A 53 -3.089 -12.483 9.824 1.00 0.00 C ATOM 771 C PHE A 53 -4.004 -11.679 10.749 1.00 0.00 C ATOM 772 O PHE A 53 -4.054 -11.908 11.940 1.00 0.00 O ATOM 773 CB PHE A 53 -3.522 -13.948 9.807 1.00 0.00 C ATOM 774 CG PHE A 53 -2.933 -14.639 8.600 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.551 -14.834 8.508 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.773 -15.084 7.573 1.00 0.00 C ATOM 777 CE1 PHE A 53 -1.007 -15.475 7.389 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.231 -15.725 6.454 1.00 0.00 C ATOM 779 CZ PHE A 53 -1.847 -15.920 6.361 1.00 0.00 C ATOM 0 H PHE A 53 -1.485 -13.224 11.025 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.144 -12.029 8.835 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.193 -14.445 10.719 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.610 -14.016 9.782 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.903 -14.490 9.301 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.840 -14.933 7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.060 -15.626 7.319 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.879 -16.069 5.662 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.428 -16.413 5.497 1.00 0.00 H new ATOM 789 N LYS A 54 -4.735 -10.747 10.208 1.00 0.00 N ATOM 790 CA LYS A 54 -5.654 -9.940 11.057 1.00 0.00 C ATOM 791 C LYS A 54 -7.103 -10.308 10.743 1.00 0.00 C ATOM 792 O LYS A 54 -7.484 -10.451 9.598 1.00 0.00 O ATOM 793 CB LYS A 54 -5.372 -8.483 10.686 1.00 0.00 C ATOM 794 CG LYS A 54 -5.641 -7.588 11.896 1.00 0.00 C ATOM 795 CD LYS A 54 -4.426 -6.695 12.152 1.00 0.00 C ATOM 796 CE LYS A 54 -4.386 -6.302 13.630 1.00 0.00 C ATOM 797 NZ LYS A 54 -3.774 -4.942 13.648 1.00 0.00 N ATOM 0 H LYS A 54 -4.737 -10.509 9.216 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.500 -10.117 12.121 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.337 -8.373 10.362 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.002 -8.181 9.849 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.525 -6.975 11.719 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.848 -8.199 12.775 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.511 -7.221 11.879 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.479 -5.803 11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.386 -6.291 14.063 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.794 -7.009 14.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.712 -4.602 14.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.820 -4.985 13.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.363 -4.289 13.092 1.00 0.00 H new ATOM 811 N SER A 55 -7.912 -10.477 11.751 1.00 0.00 N ATOM 812 CA SER A 55 -9.333 -10.850 11.506 1.00 0.00 C ATOM 813 C SER A 55 -10.090 -9.704 10.846 1.00 0.00 C ATOM 814 O SER A 55 -9.545 -8.656 10.560 1.00 0.00 O ATOM 815 CB SER A 55 -9.918 -11.136 12.885 1.00 0.00 C ATOM 816 OG SER A 55 -9.794 -9.980 13.701 1.00 0.00 O ATOM 0 H SER A 55 -7.652 -10.373 12.732 1.00 0.00 H new ATOM 0 HA SER A 55 -9.410 -11.707 10.837 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.967 -11.420 12.795 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.398 -11.976 13.345 1.00 0.00 H new ATOM 0 HG SER A 55 -10.171 -10.163 14.587 1.00 0.00 H new ATOM 822 N ILE A 56 -11.353 -9.905 10.612 1.00 0.00 N ATOM 823 CA ILE A 56 -12.184 -8.844 9.976 1.00 0.00 C ATOM 824 C ILE A 56 -13.668 -9.110 10.260 1.00 0.00 C ATOM 825 O ILE A 56 -14.351 -9.765 9.500 1.00 0.00 O ATOM 826 CB ILE A 56 -11.883 -8.945 8.478 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.692 -7.891 7.719 1.00 0.00 C ATOM 828 CG2 ILE A 56 -12.250 -10.341 7.970 1.00 0.00 C ATOM 829 CD1 ILE A 56 -12.270 -6.496 8.183 1.00 0.00 C ATOM 0 H ILE A 56 -11.852 -10.766 10.835 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.961 -7.848 10.359 1.00 0.00 H new ATOM 0 HB ILE A 56 -10.820 -8.771 8.312 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -12.529 -7.994 6.646 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -13.758 -8.038 7.895 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -12.034 -10.409 6.904 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -11.666 -11.089 8.506 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -13.312 -10.522 8.137 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -12.845 -5.744 7.643 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -12.456 -6.397 9.252 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -11.208 -6.352 7.984 1.00 0.00 H new