USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 304 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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 166:sc= 0.462 (180deg=0.235) USER MOD Set 2.1: A 18 CYS SG : rot -167:sc= -1.28 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -1.32 USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.438 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0 USER MOD Set 2.5: A 42 CYS SG : rot -44:sc= 1.09 USER MOD Set 3.1: A 29 CYS SG : rot 167:sc= -2.76 USER MOD Set 3.2: A 32 CYS SG : rot -42:sc= 0.146 USER MOD Set 3.3: A 37 TYR OH : rot 11:sc= -0.282 USER MOD Set 3.4: A 43 GLN : amide:sc= -1.34 K(o=-11,f=-9.5) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -5.42! C(o=-11!,f=-10!) USER MOD Set 3.6: A 50 HIS : no HE2:sc= -1.04 K(o=-11,f=-11) USER MOD Set 3.7: A 54 CYS SG : rot 178:sc= -0.725 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= -0.113 (180deg=-0.582) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -11.6! C(o=-12!,f=-7.1!) USER MOD Single : A 34 ASN : amide:sc= 0.614 K(o=0.61,f=-0.42) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.046 -4.642 6.236 1.00 0.00 N ATOM 166 CA ARG A 15 0.257 -3.521 5.353 1.00 0.00 C ATOM 167 C ARG A 15 1.736 -3.508 4.980 1.00 0.00 C ATOM 168 O ARG A 15 2.605 -3.872 5.773 1.00 0.00 O ATOM 169 CB ARG A 15 -0.123 -2.200 6.023 1.00 0.00 C ATOM 170 CG ARG A 15 -0.293 -2.307 7.530 1.00 0.00 C ATOM 171 CD ARG A 15 1.012 -2.688 8.212 1.00 0.00 C ATOM 172 NE ARG A 15 1.857 -1.525 8.466 1.00 0.00 N ATOM 173 CZ ARG A 15 2.841 -1.512 9.359 1.00 0.00 C ATOM 174 NH1 ARG A 15 3.102 -2.594 10.078 1.00 0.00 N ATOM 175 NH2 ARG A 15 3.566 -0.414 9.533 1.00 0.00 N ATOM 0 HA ARG A 15 -0.329 -3.640 4.441 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.645 -1.458 5.804 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.053 -1.835 5.586 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.647 -1.355 7.926 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.056 -3.051 7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.795 -3.191 9.154 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.553 -3.400 7.588 1.00 0.00 H new ATOM 0 HE ARG A 15 1.683 -0.676 7.929 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.547 -3.440 9.947 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.858 -2.581 10.763 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.368 0.421 8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.321 -0.405 10.219 1.00 0.00 H new ATOM 189 N PRO A 16 2.031 -3.079 3.744 1.00 0.00 N ATOM 190 CA PRO A 16 3.405 -3.008 3.237 1.00 0.00 C ATOM 191 C PRO A 16 4.218 -1.912 3.918 1.00 0.00 C ATOM 192 O PRO A 16 3.837 -1.409 4.975 1.00 0.00 O ATOM 193 CB PRO A 16 3.219 -2.692 1.751 1.00 0.00 C ATOM 194 CG PRO A 16 1.897 -2.010 1.672 1.00 0.00 C ATOM 195 CD PRO A 16 1.046 -2.630 2.746 1.00 0.00 C ATOM 0 HA PRO A 16 3.957 -3.929 3.425 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.018 -2.051 1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.233 -3.600 1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.002 -0.936 1.828 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.446 -2.146 0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.345 -1.910 3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.456 -3.462 2.361 1.00 0.00 H new ATOM 203 N ARG A 17 5.338 -1.546 3.304 1.00 0.00 N ATOM 204 CA ARG A 17 6.205 -0.509 3.852 1.00 0.00 C ATOM 205 C ARG A 17 7.018 0.159 2.747 1.00 0.00 C ATOM 206 O ARG A 17 7.586 -0.513 1.886 1.00 0.00 O ATOM 207 CB ARG A 17 7.145 -1.103 4.903 1.00 0.00 C ATOM 208 CG ARG A 17 7.572 -0.108 5.969 1.00 0.00 C ATOM 209 CD ARG A 17 6.387 0.370 6.794 1.00 0.00 C ATOM 210 NE ARG A 17 6.774 0.718 8.158 1.00 0.00 N ATOM 211 CZ ARG A 17 7.240 -0.162 9.037 1.00 0.00 C ATOM 212 NH1 ARG A 17 7.377 -1.436 8.696 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.572 0.232 10.260 1.00 0.00 N ATOM 0 H ARG A 17 5.667 -1.951 2.428 1.00 0.00 H new ATOM 0 HA ARG A 17 5.575 0.245 4.323 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.652 -1.948 5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.033 -1.493 4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.310 -0.570 6.625 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.056 0.747 5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.937 1.238 6.312 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.626 -0.410 6.821 1.00 0.00 H new ATOM 0 HE ARG A 17 6.681 1.690 8.452 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.124 -1.743 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.735 -2.110 9.373 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.469 1.211 10.526 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.930 -0.445 10.934 1.00 0.00 H new ATOM 227 N CYS A 18 7.069 1.487 2.778 1.00 0.00 N ATOM 228 CA CYS A 18 7.811 2.247 1.779 1.00 0.00 C ATOM 229 C CYS A 18 9.251 1.750 1.677 1.00 0.00 C ATOM 230 O CYS A 18 9.772 1.131 2.603 1.00 0.00 O ATOM 231 CB CYS A 18 7.798 3.736 2.129 1.00 0.00 C ATOM 232 SG CYS A 18 8.161 4.834 0.721 1.00 0.00 S ATOM 0 H CYS A 18 6.605 2.059 3.484 1.00 0.00 H new ATOM 0 HA CYS A 18 7.326 2.103 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.820 3.994 2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.529 3.920 2.917 1.00 0.00 H new ATOM 0 HG CYS A 18 8.394 6.036 1.157 1.00 0.00 H new ATOM 237 N ALA A 19 9.887 2.027 0.543 1.00 0.00 N ATOM 238 CA ALA A 19 11.266 1.611 0.319 1.00 0.00 C ATOM 239 C ALA A 19 12.224 2.788 0.461 1.00 0.00 C ATOM 240 O ALA A 19 13.421 2.662 0.202 1.00 0.00 O ATOM 241 CB ALA A 19 11.409 0.974 -1.055 1.00 0.00 C ATOM 0 H ALA A 19 9.469 2.538 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 19 11.524 0.872 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.444 0.668 -1.208 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.759 0.101 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.126 1.695 -1.822 1.00 0.00 H new ATOM 247 N TYR A 20 11.691 3.933 0.873 1.00 0.00 N ATOM 248 CA TYR A 20 12.499 5.134 1.046 1.00 0.00 C ATOM 249 C TYR A 20 12.386 5.666 2.472 1.00 0.00 C ATOM 250 O TYR A 20 13.377 6.085 3.070 1.00 0.00 O ATOM 251 CB TYR A 20 12.065 6.213 0.052 1.00 0.00 C ATOM 252 CG TYR A 20 12.624 7.583 0.364 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.024 8.401 1.313 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.754 8.059 -0.290 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.531 9.654 1.600 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.269 9.310 -0.008 1.00 0.00 C ATOM 257 CZ TYR A 20 13.654 10.103 0.937 1.00 0.00 C ATOM 258 OH TYR A 20 14.163 11.350 1.221 1.00 0.00 O ATOM 0 H TYR A 20 10.703 4.055 1.093 1.00 0.00 H new ATOM 0 HA TYR A 20 13.540 4.871 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.380 5.921 -0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.976 6.268 0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.146 8.052 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.238 7.441 -1.031 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.051 10.278 2.339 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.148 9.664 -0.525 1.00 0.00 H new ATOM 0 HH TYR A 20 14.956 11.513 0.668 1.00 0.00 H new ATOM 268 N CYS A 21 11.172 5.644 3.011 1.00 0.00 N ATOM 269 CA CYS A 21 10.927 6.122 4.366 1.00 0.00 C ATOM 270 C CYS A 21 10.446 4.987 5.265 1.00 0.00 C ATOM 271 O CYS A 21 10.352 5.142 6.482 1.00 0.00 O ATOM 272 CB CYS A 21 9.893 7.249 4.352 1.00 0.00 C ATOM 273 SG CYS A 21 8.204 6.704 3.940 1.00 0.00 S ATOM 0 H CYS A 21 10.341 5.300 2.529 1.00 0.00 H new ATOM 0 HA CYS A 21 11.867 6.504 4.765 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.880 7.728 5.331 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.205 8.005 3.632 1.00 0.00 H new ATOM 0 HG CYS A 21 7.349 7.591 4.355 1.00 0.00 H new ATOM 278 N SER A 22 10.144 3.844 4.656 1.00 0.00 N ATOM 279 CA SER A 22 9.669 2.684 5.400 1.00 0.00 C ATOM 280 C SER A 22 8.363 2.998 6.123 1.00 0.00 C ATOM 281 O SER A 22 8.172 2.615 7.277 1.00 0.00 O ATOM 282 CB SER A 22 10.727 2.231 6.408 1.00 0.00 C ATOM 283 OG SER A 22 11.971 1.994 5.771 1.00 0.00 O ATOM 0 H SER A 22 10.220 3.697 3.649 1.00 0.00 H new ATOM 0 HA SER A 22 9.485 1.878 4.689 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.849 2.992 7.179 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.392 1.322 6.908 1.00 0.00 H new ATOM 0 HG SER A 22 12.630 1.707 6.437 1.00 0.00 H new ATOM 289 N ALA A 23 7.468 3.700 5.435 1.00 0.00 N ATOM 290 CA ALA A 23 6.179 4.065 6.010 1.00 0.00 C ATOM 291 C ALA A 23 5.047 3.273 5.366 1.00 0.00 C ATOM 292 O ALA A 23 5.189 2.761 4.256 1.00 0.00 O ATOM 293 CB ALA A 23 5.936 5.559 5.853 1.00 0.00 C ATOM 0 H ALA A 23 7.612 4.027 4.480 1.00 0.00 H new ATOM 0 HA ALA A 23 6.200 3.821 7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.970 5.818 6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.724 6.112 6.365 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.940 5.819 4.794 1.00 0.00 H new ATOM 299 N GLU A 24 3.924 3.175 6.071 1.00 0.00 N ATOM 300 CA GLU A 24 2.768 2.443 5.567 1.00 0.00 C ATOM 301 C GLU A 24 2.503 2.785 4.103 1.00 0.00 C ATOM 302 O GLU A 24 2.043 3.881 3.785 1.00 0.00 O ATOM 303 CB GLU A 24 1.529 2.759 6.408 1.00 0.00 C ATOM 304 CG GLU A 24 1.319 1.799 7.567 1.00 0.00 C ATOM 305 CD GLU A 24 0.330 2.325 8.588 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.618 3.032 8.188 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.503 2.027 9.789 1.00 0.00 O ATOM 0 H GLU A 24 3.790 3.593 6.992 1.00 0.00 H new ATOM 0 HA GLU A 24 2.986 1.377 5.640 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.614 3.773 6.798 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.649 2.737 5.765 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.964 0.843 7.182 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.275 1.611 8.056 1.00 0.00 H new ATOM 314 N ALA A 25 2.797 1.838 3.218 1.00 0.00 N ATOM 315 CA ALA A 25 2.590 2.038 1.789 1.00 0.00 C ATOM 316 C ALA A 25 1.182 1.623 1.376 1.00 0.00 C ATOM 317 O ALA A 25 0.553 0.790 2.028 1.00 0.00 O ATOM 318 CB ALA A 25 3.627 1.261 0.992 1.00 0.00 C ATOM 0 H ALA A 25 3.179 0.925 3.465 1.00 0.00 H new ATOM 0 HA ALA A 25 2.705 3.101 1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.461 1.419 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.625 1.608 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.539 0.199 1.219 1.00 0.00 H new ATOM 324 N SER A 26 0.692 2.210 0.288 1.00 0.00 N ATOM 325 CA SER A 26 -0.644 1.905 -0.210 1.00 0.00 C ATOM 326 C SER A 26 -0.592 1.459 -1.668 1.00 0.00 C ATOM 327 O SER A 26 -1.338 0.574 -2.087 1.00 0.00 O ATOM 328 CB SER A 26 -1.555 3.126 -0.070 1.00 0.00 C ATOM 329 OG SER A 26 -2.087 3.218 1.240 1.00 0.00 O ATOM 0 H SER A 26 1.201 2.900 -0.265 1.00 0.00 H new ATOM 0 HA SER A 26 -1.049 1.088 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.994 4.031 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.369 3.061 -0.793 1.00 0.00 H new ATOM 0 HG SER A 26 -2.664 4.007 1.304 1.00 0.00 H new ATOM 335 N LYS A 27 0.296 2.080 -2.438 1.00 0.00 N ATOM 336 CA LYS A 27 0.449 1.749 -3.850 1.00 0.00 C ATOM 337 C LYS A 27 1.831 1.167 -4.125 1.00 0.00 C ATOM 338 O LYS A 27 2.831 1.631 -3.576 1.00 0.00 O ATOM 339 CB LYS A 27 0.226 2.992 -4.713 1.00 0.00 C ATOM 340 CG LYS A 27 -1.056 3.739 -4.385 1.00 0.00 C ATOM 341 CD LYS A 27 -2.277 2.852 -4.558 1.00 0.00 C ATOM 342 CE LYS A 27 -3.501 3.661 -4.962 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.332 4.290 -6.302 1.00 0.00 N ATOM 0 H LYS A 27 0.921 2.815 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.299 0.998 -4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.072 3.667 -4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.206 2.697 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.013 4.105 -3.359 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.145 4.612 -5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.074 2.095 -5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.480 2.324 -3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.377 3.013 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.686 4.436 -4.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.263 4.412 -6.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.875 5.218 -6.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.739 3.679 -6.900 1.00 0.00 H new ATOM 357 N ARG A 28 1.881 0.150 -4.980 1.00 0.00 N ATOM 358 CA ARG A 28 3.141 -0.494 -5.328 1.00 0.00 C ATOM 359 C ARG A 28 3.695 0.065 -6.635 1.00 0.00 C ATOM 360 O ARG A 28 2.997 0.767 -7.367 1.00 0.00 O ATOM 361 CB ARG A 28 2.949 -2.007 -5.449 1.00 0.00 C ATOM 362 CG ARG A 28 2.944 -2.730 -4.112 1.00 0.00 C ATOM 363 CD ARG A 28 3.133 -4.228 -4.288 1.00 0.00 C ATOM 364 NE ARG A 28 1.857 -4.931 -4.401 1.00 0.00 N ATOM 365 CZ ARG A 28 1.156 -5.005 -5.527 1.00 0.00 C ATOM 366 NH1 ARG A 28 1.604 -4.422 -6.631 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.004 -5.663 -5.551 1.00 0.00 N ATOM 0 H ARG A 28 1.063 -0.245 -5.444 1.00 0.00 H new ATOM 0 HA ARG A 28 3.857 -0.288 -4.532 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.008 -2.205 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.745 -2.417 -6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.739 -2.334 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.002 -2.539 -3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.731 -4.416 -5.180 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.692 -4.625 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 28 1.484 -5.390 -3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.489 -3.915 -6.617 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.063 -4.481 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.344 -6.113 -4.704 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.533 -5.719 -6.416 1.00 0.00 H new ATOM 381 N CYS A 29 4.954 -0.250 -6.921 1.00 0.00 N ATOM 382 CA CYS A 29 5.603 0.221 -8.139 1.00 0.00 C ATOM 383 C CYS A 29 4.812 -0.200 -9.374 1.00 0.00 C ATOM 384 O CYS A 29 4.663 -1.390 -9.653 1.00 0.00 O ATOM 385 CB CYS A 29 7.030 -0.323 -8.224 1.00 0.00 C ATOM 386 SG CYS A 29 8.069 0.507 -9.470 1.00 0.00 S ATOM 0 H CYS A 29 5.545 -0.830 -6.326 1.00 0.00 H new ATOM 0 HA CYS A 29 5.638 1.310 -8.105 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.504 -0.224 -7.247 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.989 -1.388 -8.452 1.00 0.00 H new ATOM 0 HG CYS A 29 9.314 0.186 -9.280 1.00 0.00 H new ATOM 391 N SER A 30 4.308 0.785 -10.112 1.00 0.00 N ATOM 392 CA SER A 30 3.530 0.517 -11.316 1.00 0.00 C ATOM 393 C SER A 30 4.425 -0.005 -12.436 1.00 0.00 C ATOM 394 O SER A 30 3.956 -0.290 -13.538 1.00 0.00 O ATOM 395 CB SER A 30 2.808 1.786 -11.774 1.00 0.00 C ATOM 396 OG SER A 30 1.704 2.076 -10.933 1.00 0.00 O ATOM 0 H SER A 30 4.425 1.775 -9.897 1.00 0.00 H new ATOM 0 HA SER A 30 2.791 -0.248 -11.079 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.503 2.626 -11.769 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.464 1.662 -12.801 1.00 0.00 H new ATOM 0 HG SER A 30 1.260 2.892 -11.245 1.00 0.00 H new ATOM 402 N ARG A 31 5.716 -0.128 -12.145 1.00 0.00 N ATOM 403 CA ARG A 31 6.677 -0.615 -13.127 1.00 0.00 C ATOM 404 C ARG A 31 6.863 -2.124 -13.004 1.00 0.00 C ATOM 405 O ARG A 31 6.840 -2.847 -14.000 1.00 0.00 O ATOM 406 CB ARG A 31 8.022 0.092 -12.949 1.00 0.00 C ATOM 407 CG ARG A 31 7.946 1.599 -13.129 1.00 0.00 C ATOM 408 CD ARG A 31 8.992 2.314 -12.287 1.00 0.00 C ATOM 409 NE ARG A 31 9.167 3.705 -12.696 1.00 0.00 N ATOM 410 CZ ARG A 31 8.289 4.665 -12.430 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.181 4.387 -11.757 1.00 0.00 N ATOM 412 NH2 ARG A 31 8.519 5.907 -12.836 1.00 0.00 N ATOM 0 H ARG A 31 6.120 0.103 -11.237 1.00 0.00 H new ATOM 0 HA ARG A 31 6.287 -0.395 -14.121 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.409 -0.128 -11.954 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.735 -0.316 -13.666 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.091 1.849 -14.180 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.952 1.950 -12.852 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.698 2.279 -11.238 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.944 1.790 -12.369 1.00 0.00 H new ATOM 0 HE ARG A 31 10.010 3.953 -13.214 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.001 3.434 -11.442 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.508 5.127 -11.554 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.371 6.125 -13.353 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.844 6.644 -12.631 1.00 0.00 H new ATOM 426 N CYS A 32 7.048 -2.594 -11.774 1.00 0.00 N ATOM 427 CA CYS A 32 7.240 -4.017 -11.520 1.00 0.00 C ATOM 428 C CYS A 32 6.223 -4.529 -10.504 1.00 0.00 C ATOM 429 O CYS A 32 5.962 -5.729 -10.424 1.00 0.00 O ATOM 430 CB CYS A 32 8.660 -4.279 -11.013 1.00 0.00 C ATOM 431 SG CYS A 32 9.108 -3.324 -9.528 1.00 0.00 S ATOM 0 H CYS A 32 7.069 -2.010 -10.938 1.00 0.00 H new ATOM 0 HA CYS A 32 7.092 -4.552 -12.458 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.766 -5.342 -10.794 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.367 -4.046 -11.809 1.00 0.00 H new ATOM 0 HG CYS A 32 8.666 -2.107 -9.645 1.00 0.00 H new ATOM 436 N GLN A 33 5.653 -3.610 -9.730 1.00 0.00 N ATOM 437 CA GLN A 33 4.665 -3.969 -8.720 1.00 0.00 C ATOM 438 C GLN A 33 5.256 -4.939 -7.702 1.00 0.00 C ATOM 439 O GLN A 33 4.536 -5.729 -7.093 1.00 0.00 O ATOM 440 CB GLN A 33 3.433 -4.591 -9.379 1.00 0.00 C ATOM 441 CG GLN A 33 3.010 -3.891 -10.660 1.00 0.00 C ATOM 442 CD GLN A 33 3.723 -4.433 -11.884 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.442 -5.541 -12.340 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.653 -3.652 -12.422 1.00 0.00 N ATOM 0 H GLN A 33 5.859 -2.612 -9.783 1.00 0.00 H new ATOM 0 HA GLN A 33 4.368 -3.059 -8.199 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.638 -5.639 -9.598 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.603 -4.570 -8.672 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.934 -4.002 -10.792 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.211 -2.824 -10.570 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.854 -2.740 -12.011 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.167 -3.964 -13.246 1.00 0.00 H new ATOM 453 N ASN A 34 6.572 -4.874 -7.523 1.00 0.00 N ATOM 454 CA ASN A 34 7.259 -5.747 -6.580 1.00 0.00 C ATOM 455 C ASN A 34 7.766 -4.957 -5.377 1.00 0.00 C ATOM 456 O ASN A 34 8.368 -5.519 -4.462 1.00 0.00 O ATOM 457 CB ASN A 34 8.428 -6.456 -7.267 1.00 0.00 C ATOM 458 CG ASN A 34 7.988 -7.692 -8.028 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.130 -8.815 -7.545 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.450 -7.489 -9.225 1.00 0.00 N ATOM 0 H ASN A 34 7.183 -4.225 -8.019 1.00 0.00 H new ATOM 0 HA ASN A 34 6.546 -6.493 -6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.916 -5.764 -7.954 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.169 -6.738 -6.519 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.135 -8.282 -9.784 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.352 -6.540 -9.586 1.00 0.00 H new ATOM 467 N GLU A 35 7.517 -3.651 -5.386 1.00 0.00 N ATOM 468 CA GLU A 35 7.948 -2.784 -4.296 1.00 0.00 C ATOM 469 C GLU A 35 6.781 -1.957 -3.764 1.00 0.00 C ATOM 470 O GLU A 35 5.718 -1.897 -4.381 1.00 0.00 O ATOM 471 CB GLU A 35 9.072 -1.858 -4.765 1.00 0.00 C ATOM 472 CG GLU A 35 9.803 -1.163 -3.628 1.00 0.00 C ATOM 473 CD GLU A 35 10.160 -2.110 -2.499 1.00 0.00 C ATOM 474 OE1 GLU A 35 9.274 -2.406 -1.671 1.00 0.00 O ATOM 475 OE2 GLU A 35 11.326 -2.554 -2.443 1.00 0.00 O ATOM 0 H GLU A 35 7.019 -3.171 -6.136 1.00 0.00 H new ATOM 0 HA GLU A 35 8.320 -3.416 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.789 -2.437 -5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.655 -1.104 -5.432 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.713 -0.704 -4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.180 -0.358 -3.239 1.00 0.00 H new ATOM 482 N TRP A 36 6.989 -1.323 -2.616 1.00 0.00 N ATOM 483 CA TRP A 36 5.954 -0.500 -2.000 1.00 0.00 C ATOM 484 C TRP A 36 6.461 0.917 -1.753 1.00 0.00 C ATOM 485 O TRP A 36 7.656 1.132 -1.547 1.00 0.00 O ATOM 486 CB TRP A 36 5.492 -1.126 -0.683 1.00 0.00 C ATOM 487 CG TRP A 36 4.660 -2.358 -0.871 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.086 -3.654 -0.797 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.260 -2.411 -1.167 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.035 -4.508 -1.029 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.904 -3.770 -1.258 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.273 -1.441 -1.363 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.603 -4.182 -1.536 1.00 0.00 C ATOM 494 CZ3 TRP A 36 0.982 -1.851 -1.639 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.656 -3.212 -1.723 1.00 0.00 C ATOM 0 H TRP A 36 7.864 -1.363 -2.093 1.00 0.00 H new ATOM 0 HA TRP A 36 5.109 -0.449 -2.686 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.366 -1.375 -0.081 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.917 -0.390 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.100 -3.962 -0.587 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.088 -5.527 -1.030 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.515 -0.390 -1.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.350 -5.230 -1.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.211 -1.110 -1.793 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.362 -3.500 -1.939 1.00 0.00 H new ATOM 506 N TYR A 37 5.546 1.880 -1.775 1.00 0.00 N ATOM 507 CA TYR A 37 5.902 3.277 -1.556 1.00 0.00 C ATOM 508 C TYR A 37 4.701 4.072 -1.053 1.00 0.00 C ATOM 509 O TYR A 37 3.644 4.091 -1.685 1.00 0.00 O ATOM 510 CB TYR A 37 6.434 3.898 -2.848 1.00 0.00 C ATOM 511 CG TYR A 37 7.708 3.256 -3.349 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.947 3.653 -2.864 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.671 2.252 -4.309 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.114 3.069 -3.319 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.832 1.661 -4.769 1.00 0.00 C ATOM 516 CZ TYR A 37 10.051 2.073 -4.271 1.00 0.00 C ATOM 517 OH TYR A 37 11.210 1.489 -4.728 1.00 0.00 O ATOM 0 H TYR A 37 4.553 1.719 -1.942 1.00 0.00 H new ATOM 0 HA TYR A 37 6.683 3.312 -0.796 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.669 3.819 -3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.613 4.961 -2.684 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.000 4.432 -2.118 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.719 1.928 -4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.069 3.391 -2.931 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.786 0.881 -5.514 1.00 0.00 H new ATOM 0 HH TYR A 37 11.960 1.764 -4.161 1.00 0.00 H new ATOM 527 N CYS A 38 4.871 4.729 0.089 1.00 0.00 N ATOM 528 CA CYS A 38 3.804 5.528 0.680 1.00 0.00 C ATOM 529 C CYS A 38 3.396 6.665 -0.252 1.00 0.00 C ATOM 530 O CYS A 38 2.215 6.995 -0.367 1.00 0.00 O ATOM 531 CB CYS A 38 4.248 6.094 2.030 1.00 0.00 C ATOM 532 SG CYS A 38 5.402 7.498 1.904 1.00 0.00 S ATOM 0 H CYS A 38 5.739 4.724 0.625 1.00 0.00 H new ATOM 0 HA CYS A 38 2.941 4.879 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.366 6.411 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.721 5.299 2.607 1.00 0.00 H new ATOM 0 HG CYS A 38 6.452 7.264 2.634 1.00 0.00 H new ATOM 537 N CYS A 39 4.382 7.261 -0.915 1.00 0.00 N ATOM 538 CA CYS A 39 4.127 8.362 -1.837 1.00 0.00 C ATOM 539 C CYS A 39 4.923 8.188 -3.126 1.00 0.00 C ATOM 540 O CYS A 39 5.884 7.421 -3.174 1.00 0.00 O ATOM 541 CB CYS A 39 4.482 9.697 -1.180 1.00 0.00 C ATOM 542 SG CYS A 39 3.230 10.310 -0.029 1.00 0.00 S ATOM 0 H CYS A 39 5.364 7.000 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 39 3.065 8.358 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.427 9.588 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.640 10.443 -1.959 1.00 0.00 H new ATOM 0 HG CYS A 39 3.622 11.442 0.476 1.00 0.00 H new ATOM 548 N ARG A 40 4.514 8.903 -4.169 1.00 0.00 N ATOM 549 CA ARG A 40 5.188 8.825 -5.459 1.00 0.00 C ATOM 550 C ARG A 40 6.639 9.282 -5.344 1.00 0.00 C ATOM 551 O ARG A 40 7.545 8.640 -5.873 1.00 0.00 O ATOM 552 CB ARG A 40 4.453 9.680 -6.494 1.00 0.00 C ATOM 553 CG ARG A 40 5.155 9.743 -7.841 1.00 0.00 C ATOM 554 CD ARG A 40 4.709 8.612 -8.755 1.00 0.00 C ATOM 555 NE ARG A 40 5.137 8.823 -10.135 1.00 0.00 N ATOM 556 CZ ARG A 40 5.195 7.855 -11.043 1.00 0.00 C ATOM 557 NH1 ARG A 40 4.853 6.616 -10.718 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.594 8.125 -12.279 1.00 0.00 N ATOM 0 H ARG A 40 3.720 9.542 -4.146 1.00 0.00 H new ATOM 0 HA ARG A 40 5.178 7.784 -5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.449 9.281 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.342 10.692 -6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.946 10.701 -8.317 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.234 9.689 -7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.115 7.669 -8.390 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.623 8.526 -8.721 1.00 0.00 H new ATOM 0 HE ARG A 40 5.406 9.765 -10.417 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.545 6.404 -9.769 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.898 5.874 -11.417 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.857 9.077 -12.534 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.638 7.380 -12.975 1.00 0.00 H new ATOM 572 N GLU A 41 6.850 10.396 -4.649 1.00 0.00 N ATOM 573 CA GLU A 41 8.191 10.939 -4.467 1.00 0.00 C ATOM 574 C GLU A 41 9.161 9.851 -4.016 1.00 0.00 C ATOM 575 O GLU A 41 10.201 9.635 -4.639 1.00 0.00 O ATOM 576 CB GLU A 41 8.169 12.075 -3.442 1.00 0.00 C ATOM 577 CG GLU A 41 9.221 13.142 -3.694 1.00 0.00 C ATOM 578 CD GLU A 41 9.161 14.271 -2.683 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.041 14.715 -2.354 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.234 14.711 -2.221 1.00 0.00 O ATOM 0 H GLU A 41 6.110 10.939 -4.204 1.00 0.00 H new ATOM 0 HA GLU A 41 8.531 11.330 -5.426 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.183 12.540 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.318 11.658 -2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.210 12.685 -3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.087 13.549 -4.696 1.00 0.00 H new ATOM 587 N CYS A 42 8.815 9.170 -2.930 1.00 0.00 N ATOM 588 CA CYS A 42 9.654 8.105 -2.394 1.00 0.00 C ATOM 589 C CYS A 42 10.027 7.105 -3.485 1.00 0.00 C ATOM 590 O CYS A 42 11.200 6.783 -3.670 1.00 0.00 O ATOM 591 CB CYS A 42 8.934 7.385 -1.252 1.00 0.00 C ATOM 592 SG CYS A 42 9.008 8.262 0.343 1.00 0.00 S ATOM 0 H CYS A 42 7.958 9.337 -2.403 1.00 0.00 H new ATOM 0 HA CYS A 42 10.569 8.556 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.889 7.242 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.370 6.393 -1.130 1.00 0.00 H new ATOM 0 HG CYS A 42 10.213 8.708 0.537 1.00 0.00 H new ATOM 597 N GLN A 43 9.020 6.619 -4.204 1.00 0.00 N ATOM 598 CA GLN A 43 9.243 5.656 -5.276 1.00 0.00 C ATOM 599 C GLN A 43 10.200 6.217 -6.322 1.00 0.00 C ATOM 600 O GLN A 43 10.709 5.484 -7.170 1.00 0.00 O ATOM 601 CB GLN A 43 7.915 5.278 -5.934 1.00 0.00 C ATOM 602 CG GLN A 43 8.057 4.250 -7.044 1.00 0.00 C ATOM 603 CD GLN A 43 6.741 3.950 -7.735 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.675 4.348 -7.264 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.808 3.245 -8.858 1.00 0.00 N ATOM 0 H GLN A 43 8.043 6.876 -4.064 1.00 0.00 H new ATOM 0 HA GLN A 43 9.693 4.764 -4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.240 4.887 -5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.451 6.177 -6.340 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.775 4.613 -7.780 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.464 3.328 -6.630 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.713 2.935 -9.213 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.955 3.013 -9.366 1.00 0.00 H new ATOM 614 N VAL A 44 10.442 7.523 -6.256 1.00 0.00 N ATOM 615 CA VAL A 44 11.339 8.183 -7.196 1.00 0.00 C ATOM 616 C VAL A 44 12.702 8.443 -6.566 1.00 0.00 C ATOM 617 O VAL A 44 13.733 8.366 -7.234 1.00 0.00 O ATOM 618 CB VAL A 44 10.751 9.518 -7.691 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.608 10.099 -8.805 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.315 9.328 -8.155 1.00 0.00 C ATOM 0 H VAL A 44 10.029 8.144 -5.561 1.00 0.00 H new ATOM 0 HA VAL A 44 11.457 7.510 -8.045 1.00 0.00 H new ATOM 0 HB VAL A 44 10.750 10.224 -6.861 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.177 11.042 -9.142 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.618 10.274 -8.434 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.644 9.398 -9.639 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.915 10.281 -8.501 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.289 8.606 -8.971 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.710 8.961 -7.326 1.00 0.00 H new ATOM 630 N LYS A 45 12.701 8.751 -5.273 1.00 0.00 N ATOM 631 CA LYS A 45 13.937 9.021 -4.549 1.00 0.00 C ATOM 632 C LYS A 45 14.782 7.758 -4.425 1.00 0.00 C ATOM 633 O LYS A 45 15.977 7.766 -4.724 1.00 0.00 O ATOM 634 CB LYS A 45 13.626 9.578 -3.158 1.00 0.00 C ATOM 635 CG LYS A 45 12.884 10.903 -3.185 1.00 0.00 C ATOM 636 CD LYS A 45 12.735 11.487 -1.790 1.00 0.00 C ATOM 637 CE LYS A 45 11.708 12.608 -1.762 1.00 0.00 C ATOM 638 NZ LYS A 45 11.839 13.451 -0.541 1.00 0.00 N ATOM 0 H LYS A 45 11.857 8.820 -4.705 1.00 0.00 H new ATOM 0 HA LYS A 45 14.504 9.762 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.030 8.849 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.559 9.705 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.420 11.608 -3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.898 10.760 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.437 10.702 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.698 11.866 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.827 13.232 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.705 12.183 -1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.295 14.329 -0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.473 12.930 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.841 13.683 -0.385 1.00 0.00 H new ATOM 652 N HIS A 46 14.155 6.672 -3.984 1.00 0.00 N ATOM 653 CA HIS A 46 14.850 5.400 -3.823 1.00 0.00 C ATOM 654 C HIS A 46 15.107 4.746 -5.178 1.00 0.00 C ATOM 655 O HIS A 46 15.845 3.765 -5.274 1.00 0.00 O ATOM 656 CB HIS A 46 14.035 4.458 -2.936 1.00 0.00 C ATOM 657 CG HIS A 46 14.654 3.104 -2.772 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.125 1.961 -3.334 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.766 2.714 -2.105 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.884 0.927 -3.018 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.886 1.357 -2.273 1.00 0.00 N ATOM 0 H HIS A 46 13.167 6.647 -3.732 1.00 0.00 H new ATOM 0 HA HIS A 46 15.810 5.597 -3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.912 4.913 -1.953 1.00 0.00 H new ATOM 0 HB3 HIS A 46 13.038 4.343 -3.362 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.434 3.352 -1.545 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.714 -0.096 -3.318 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.629 0.775 -1.885 1.00 0.00 H new ATOM 669 N TRP A 47 14.493 5.295 -6.220 1.00 0.00 N ATOM 670 CA TRP A 47 14.656 4.764 -7.569 1.00 0.00 C ATOM 671 C TRP A 47 16.099 4.338 -7.816 1.00 0.00 C ATOM 672 O TRP A 47 16.368 3.177 -8.122 1.00 0.00 O ATOM 673 CB TRP A 47 14.235 5.808 -8.604 1.00 0.00 C ATOM 674 CG TRP A 47 14.277 5.299 -10.013 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.068 5.759 -11.027 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.495 4.234 -10.563 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.824 5.043 -12.175 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.864 4.101 -11.916 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.520 3.377 -10.044 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.290 3.149 -12.754 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.952 2.432 -10.877 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.338 2.324 -12.220 1.00 0.00 C ATOM 0 H TRP A 47 13.878 6.107 -6.157 1.00 0.00 H new ATOM 0 HA TRP A 47 14.016 3.887 -7.667 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.224 6.146 -8.378 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.888 6.677 -8.520 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.780 6.566 -10.940 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.283 5.190 -13.074 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.216 3.452 -9.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.586 3.065 -13.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.198 1.765 -10.486 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.875 1.575 -12.845 1.00 0.00 H new ATOM 693 N GLU A 48 17.022 5.285 -7.681 1.00 0.00 N ATOM 694 CA GLU A 48 18.438 5.005 -7.891 1.00 0.00 C ATOM 695 C GLU A 48 18.797 3.609 -7.392 1.00 0.00 C ATOM 696 O GLU A 48 19.614 2.912 -7.994 1.00 0.00 O ATOM 697 CB GLU A 48 19.298 6.051 -7.178 1.00 0.00 C ATOM 698 CG GLU A 48 20.785 5.908 -7.457 1.00 0.00 C ATOM 699 CD GLU A 48 21.613 6.971 -6.761 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.158 7.490 -5.720 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.716 7.284 -7.257 1.00 0.00 O ATOM 0 H GLU A 48 16.815 6.251 -7.428 1.00 0.00 H new ATOM 0 HA GLU A 48 18.636 5.050 -8.962 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.973 7.046 -7.484 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.130 5.977 -6.104 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.119 4.922 -7.133 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.957 5.965 -8.532 1.00 0.00 H new ATOM 708 N LYS A 49 18.180 3.206 -6.286 1.00 0.00 N ATOM 709 CA LYS A 49 18.433 1.893 -5.704 1.00 0.00 C ATOM 710 C LYS A 49 17.432 0.866 -6.224 1.00 0.00 C ATOM 711 O LYS A 49 17.787 -0.284 -6.486 1.00 0.00 O ATOM 712 CB LYS A 49 18.357 1.966 -4.177 1.00 0.00 C ATOM 713 CG LYS A 49 19.285 3.005 -3.571 1.00 0.00 C ATOM 714 CD LYS A 49 18.740 3.542 -2.259 1.00 0.00 C ATOM 715 CE LYS A 49 19.828 4.217 -1.437 1.00 0.00 C ATOM 716 NZ LYS A 49 19.260 5.056 -0.347 1.00 0.00 N ATOM 0 H LYS A 49 17.501 3.770 -5.775 1.00 0.00 H new ATOM 0 HA LYS A 49 19.435 1.580 -5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.332 2.191 -3.883 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.600 0.988 -3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.268 2.563 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.420 3.827 -4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.940 4.255 -2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.302 2.726 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.482 3.458 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.444 4.837 -2.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 20.033 5.498 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.656 5.796 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.693 4.461 0.290 1.00 0.00 H new ATOM 730 N HIS A 50 16.181 1.288 -6.373 1.00 0.00 N ATOM 731 CA HIS A 50 15.129 0.405 -6.865 1.00 0.00 C ATOM 732 C HIS A 50 15.356 0.055 -8.333 1.00 0.00 C ATOM 733 O HIS A 50 15.530 -1.111 -8.683 1.00 0.00 O ATOM 734 CB HIS A 50 13.759 1.061 -6.690 1.00 0.00 C ATOM 735 CG HIS A 50 12.616 0.170 -7.066 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.498 -1.130 -6.624 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.534 0.400 -7.847 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.395 -1.663 -7.117 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.791 -0.755 -7.862 1.00 0.00 N ATOM 0 H HIS A 50 15.870 2.236 -6.160 1.00 0.00 H new ATOM 0 HA HIS A 50 15.159 -0.515 -6.282 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.643 1.368 -5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.718 1.966 -7.297 1.00 0.00 H new ATOM 0 HD1 HIS A 50 13.160 -1.606 -6.011 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.299 1.320 -8.362 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.046 -2.670 -6.941 1.00 0.00 H new ATOM 747 N GLY A 51 15.350 1.074 -9.187 1.00 0.00 N ATOM 748 CA GLY A 51 15.555 0.854 -10.606 1.00 0.00 C ATOM 749 C GLY A 51 16.533 -0.271 -10.883 1.00 0.00 C ATOM 750 O GLY A 51 16.409 -0.980 -11.882 1.00 0.00 O ATOM 0 H GLY A 51 15.207 2.048 -8.921 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.599 0.624 -11.077 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.923 1.772 -11.063 1.00 0.00 H new ATOM 754 N LYS A 52 17.510 -0.435 -9.997 1.00 0.00 N ATOM 755 CA LYS A 52 18.514 -1.480 -10.150 1.00 0.00 C ATOM 756 C LYS A 52 17.857 -2.835 -10.394 1.00 0.00 C ATOM 757 O LYS A 52 18.237 -3.566 -11.309 1.00 0.00 O ATOM 758 CB LYS A 52 19.402 -1.549 -8.906 1.00 0.00 C ATOM 759 CG LYS A 52 20.191 -0.276 -8.650 1.00 0.00 C ATOM 760 CD LYS A 52 21.414 -0.541 -7.789 1.00 0.00 C ATOM 761 CE LYS A 52 21.820 0.695 -7.001 1.00 0.00 C ATOM 762 NZ LYS A 52 23.280 0.711 -6.708 1.00 0.00 N ATOM 0 H LYS A 52 17.627 0.143 -9.165 1.00 0.00 H new ATOM 0 HA LYS A 52 19.129 -1.233 -11.015 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.779 -1.762 -8.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.097 -2.382 -9.012 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.501 0.158 -9.601 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.551 0.457 -8.159 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.205 -1.360 -7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.243 -0.859 -8.421 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.553 1.589 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.261 0.729 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.517 1.569 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.531 -0.129 -6.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.813 0.704 -7.601 1.00 0.00 H new ATOM 776 N THR A 53 16.867 -3.164 -9.569 1.00 0.00 N ATOM 777 CA THR A 53 16.157 -4.431 -9.695 1.00 0.00 C ATOM 778 C THR A 53 14.805 -4.238 -10.374 1.00 0.00 C ATOM 779 O THR A 53 14.186 -5.198 -10.831 1.00 0.00 O ATOM 780 CB THR A 53 15.939 -5.092 -8.321 1.00 0.00 C ATOM 781 OG1 THR A 53 15.063 -4.288 -7.524 1.00 0.00 O ATOM 782 CG2 THR A 53 17.263 -5.281 -7.596 1.00 0.00 C ATOM 0 H THR A 53 16.539 -2.571 -8.807 1.00 0.00 H new ATOM 0 HA THR A 53 16.779 -5.083 -10.308 1.00 0.00 H new ATOM 0 HB THR A 53 15.487 -6.071 -8.481 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.928 -4.716 -6.653 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.084 -5.749 -6.628 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.917 -5.918 -8.192 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.738 -4.311 -7.448 1.00 0.00 H new ATOM 790 N CYS A 54 14.353 -2.990 -10.436 1.00 0.00 N ATOM 791 CA CYS A 54 13.074 -2.670 -11.058 1.00 0.00 C ATOM 792 C CYS A 54 12.944 -3.354 -12.416 1.00 0.00 C ATOM 793 O CYS A 54 13.919 -3.879 -12.954 1.00 0.00 O ATOM 794 CB CYS A 54 12.927 -1.156 -11.222 1.00 0.00 C ATOM 795 SG CYS A 54 11.226 -0.608 -11.576 1.00 0.00 S ATOM 0 H CYS A 54 14.854 -2.184 -10.063 1.00 0.00 H new ATOM 0 HA CYS A 54 12.280 -3.037 -10.408 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.273 -0.667 -10.311 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.580 -0.824 -12.029 1.00 0.00 H new ATOM 0 HG CYS A 54 11.195 0.689 -11.653 1.00 0.00 H new