USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 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+ 158:sc= 0.334 (180deg=0.0994) USER MOD Set 2.1: A 18 CYS SG : rot 140:sc= -1.36 USER MOD Set 2.2: A 21 CYS SG : rot -62:sc= -1.05 USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.659 USER MOD Set 2.4: A 39 CYS SG : rot 13:sc= 0.0193 USER MOD Set 2.5: A 42 CYS SG : rot -52:sc= 1.32 USER MOD Set 3.1: A 29 CYS SG : rot 100:sc= -0.982 USER MOD Set 3.2: A 32 CYS SG : rot -97:sc= 0.141 USER MOD Set 3.3: A 37 TYR OH : rot 11:sc= 1.04 USER MOD Set 3.4: A 43 GLN : amide:sc= -0.802 X(o=-3.7,f=-3.3) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -1.2 K(o=-3.7,f=-10!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.01 K(o=-3.7,f=-5.9) USER MOD Set 3.7: A 54 CYS SG : rot 171:sc= -0.907 USER MOD Single : A 22 SER OG : rot -49:sc= 0.849 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -28:sc= 0.605 USER MOD Single : A 33 GLN : amide:sc= -8.52! C(o=-8.5!,f=-6.3!) USER MOD Single : A 34 ASN : amide:sc= -0.793 K(o=-0.79,f=-0.24) USER MOD Single : A 49 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0188) 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 -0.650 -4.060 6.107 1.00 0.00 N ATOM 166 CA ARG A 15 -0.221 -3.087 5.110 1.00 0.00 C ATOM 167 C ARG A 15 1.285 -3.175 4.877 1.00 0.00 C ATOM 168 O ARG A 15 2.060 -3.487 5.781 1.00 0.00 O ATOM 169 CB ARG A 15 -0.597 -1.672 5.553 1.00 0.00 C ATOM 170 CG ARG A 15 -0.704 -1.514 7.061 1.00 0.00 C ATOM 171 CD ARG A 15 -1.599 -0.343 7.436 1.00 0.00 C ATOM 172 NE ARG A 15 -2.957 -0.507 6.925 1.00 0.00 N ATOM 173 CZ ARG A 15 -3.366 -0.027 5.756 1.00 0.00 C ATOM 174 NH1 ARG A 15 -2.525 0.642 4.980 1.00 0.00 N ATOM 175 NH2 ARG A 15 -4.618 -0.217 5.360 1.00 0.00 N ATOM 0 HA ARG A 15 -0.730 -3.315 4.174 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.148 -0.972 5.175 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.550 -1.399 5.099 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.101 -2.431 7.497 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.289 -1.364 7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.630 -0.243 8.521 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.173 0.580 7.043 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.629 -1.018 7.497 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.561 0.789 5.280 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.842 1.010 4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.268 -0.732 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.930 0.152 4.462 1.00 0.00 H new ATOM 189 N PRO A 16 1.709 -2.895 3.636 1.00 0.00 N ATOM 190 CA PRO A 16 3.124 -2.936 3.255 1.00 0.00 C ATOM 191 C PRO A 16 3.928 -1.807 3.891 1.00 0.00 C ATOM 192 O PRO A 16 3.482 -1.177 4.849 1.00 0.00 O ATOM 193 CB PRO A 16 3.087 -2.775 1.733 1.00 0.00 C ATOM 194 CG PRO A 16 1.813 -2.052 1.460 1.00 0.00 C ATOM 195 CD PRO A 16 0.840 -2.516 2.509 1.00 0.00 C ATOM 0 HA PRO A 16 3.609 -3.853 3.588 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.947 -2.211 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.108 -3.743 1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.958 -0.973 1.512 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.444 -2.276 0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.142 -1.726 2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.244 -3.359 2.160 1.00 0.00 H new ATOM 203 N ARG A 17 5.116 -1.556 3.350 1.00 0.00 N ATOM 204 CA ARG A 17 5.983 -0.503 3.865 1.00 0.00 C ATOM 205 C ARG A 17 6.777 0.149 2.737 1.00 0.00 C ATOM 206 O ARG A 17 7.225 -0.525 1.809 1.00 0.00 O ATOM 207 CB ARG A 17 6.940 -1.069 4.916 1.00 0.00 C ATOM 208 CG ARG A 17 7.354 -0.057 5.972 1.00 0.00 C ATOM 209 CD ARG A 17 6.181 0.334 6.857 1.00 0.00 C ATOM 210 NE ARG A 17 6.608 0.678 8.211 1.00 0.00 N ATOM 211 CZ ARG A 17 5.807 0.626 9.269 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.544 0.247 9.131 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.269 0.954 10.469 1.00 0.00 N ATOM 0 H ARG A 17 5.500 -2.067 2.555 1.00 0.00 H new ATOM 0 HA ARG A 17 5.353 0.257 4.328 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.466 -1.919 5.406 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.833 -1.446 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.151 -0.476 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.758 0.832 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.660 1.183 6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.469 -0.490 6.900 1.00 0.00 H new ATOM 0 HE ARG A 17 7.574 0.974 8.351 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.185 -0.006 8.210 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.931 0.208 9.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.240 1.246 10.579 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.653 0.914 11.281 1.00 0.00 H new ATOM 227 N CYS A 18 6.946 1.464 2.822 1.00 0.00 N ATOM 228 CA CYS A 18 7.684 2.208 1.809 1.00 0.00 C ATOM 229 C CYS A 18 9.104 1.668 1.665 1.00 0.00 C ATOM 230 O CYS A 18 9.582 0.916 2.513 1.00 0.00 O ATOM 231 CB CYS A 18 7.726 3.695 2.167 1.00 0.00 C ATOM 232 SG CYS A 18 8.098 4.789 0.759 1.00 0.00 S ATOM 0 H CYS A 18 6.581 2.037 3.583 1.00 0.00 H new ATOM 0 HA CYS A 18 7.169 2.085 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.765 3.983 2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.477 3.850 2.942 1.00 0.00 H new ATOM 0 HG CYS A 18 7.358 5.856 0.831 1.00 0.00 H new ATOM 237 N ALA A 19 9.773 2.059 0.585 1.00 0.00 N ATOM 238 CA ALA A 19 11.138 1.617 0.330 1.00 0.00 C ATOM 239 C ALA A 19 12.126 2.770 0.481 1.00 0.00 C ATOM 240 O ALA A 19 13.318 2.618 0.213 1.00 0.00 O ATOM 241 CB ALA A 19 11.245 1.007 -1.059 1.00 0.00 C ATOM 0 H ALA A 19 9.391 2.681 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 19 11.391 0.857 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.270 0.681 -1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.575 0.151 -1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.967 1.751 -1.806 1.00 0.00 H new ATOM 247 N TYR A 20 11.622 3.922 0.911 1.00 0.00 N ATOM 248 CA TYR A 20 12.459 5.101 1.094 1.00 0.00 C ATOM 249 C TYR A 20 12.347 5.632 2.520 1.00 0.00 C ATOM 250 O TYR A 20 13.341 6.038 3.124 1.00 0.00 O ATOM 251 CB TYR A 20 12.064 6.193 0.098 1.00 0.00 C ATOM 252 CG TYR A 20 12.642 7.550 0.427 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.064 8.357 1.399 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.768 8.026 -0.234 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.589 9.599 1.702 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.301 9.265 0.064 1.00 0.00 C ATOM 257 CZ TYR A 20 13.707 10.048 1.032 1.00 0.00 C ATOM 258 OH TYR A 20 14.234 11.284 1.332 1.00 0.00 O ATOM 0 H TYR A 20 10.638 4.064 1.139 1.00 0.00 H new ATOM 0 HA TYR A 20 13.494 4.812 0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.392 5.900 -0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.977 6.268 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.189 8.008 1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.234 7.417 -0.994 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.126 10.214 2.459 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.178 9.619 -0.458 1.00 0.00 H new ATOM 0 HH TYR A 20 15.021 11.449 0.771 1.00 0.00 H new ATOM 268 N CYS A 21 11.130 5.627 3.052 1.00 0.00 N ATOM 269 CA CYS A 21 10.885 6.107 4.407 1.00 0.00 C ATOM 270 C CYS A 21 10.401 4.974 5.307 1.00 0.00 C ATOM 271 O CYS A 21 10.311 5.129 6.524 1.00 0.00 O ATOM 272 CB CYS A 21 9.853 7.237 4.391 1.00 0.00 C ATOM 273 SG CYS A 21 8.166 6.697 3.965 1.00 0.00 S ATOM 0 H CYS A 21 10.297 5.296 2.565 1.00 0.00 H new ATOM 0 HA CYS A 21 11.825 6.488 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.834 7.711 5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.172 7.996 3.676 1.00 0.00 H new ATOM 0 HG CYS A 21 8.158 6.210 2.760 1.00 0.00 H new ATOM 278 N SER A 22 10.090 3.834 4.698 1.00 0.00 N ATOM 279 CA SER A 22 9.611 2.675 5.443 1.00 0.00 C ATOM 280 C SER A 22 8.302 2.993 6.159 1.00 0.00 C ATOM 281 O SER A 22 8.090 2.581 7.299 1.00 0.00 O ATOM 282 CB SER A 22 10.664 2.224 6.457 1.00 0.00 C ATOM 283 OG SER A 22 10.497 2.890 7.696 1.00 0.00 O ATOM 0 H SER A 22 10.161 3.688 3.691 1.00 0.00 H new ATOM 0 HA SER A 22 9.430 1.867 4.734 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.591 1.147 6.607 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.661 2.424 6.064 1.00 0.00 H new ATOM 0 HG SER A 22 10.410 3.854 7.540 1.00 0.00 H new ATOM 289 N ALA A 23 7.427 3.728 5.481 1.00 0.00 N ATOM 290 CA ALA A 23 6.138 4.100 6.051 1.00 0.00 C ATOM 291 C ALA A 23 5.004 3.310 5.406 1.00 0.00 C ATOM 292 O ALA A 23 5.152 2.785 4.303 1.00 0.00 O ATOM 293 CB ALA A 23 5.901 5.594 5.889 1.00 0.00 C ATOM 0 H ALA A 23 7.587 4.078 4.536 1.00 0.00 H new ATOM 0 HA ALA A 23 6.155 3.859 7.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.935 5.858 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.689 6.145 6.402 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.909 5.851 4.830 1.00 0.00 H new ATOM 299 N GLU A 24 3.874 3.230 6.101 1.00 0.00 N ATOM 300 CA GLU A 24 2.716 2.502 5.595 1.00 0.00 C ATOM 301 C GLU A 24 2.470 2.827 4.125 1.00 0.00 C ATOM 302 O GLU A 24 2.057 3.935 3.783 1.00 0.00 O ATOM 303 CB GLU A 24 1.473 2.841 6.419 1.00 0.00 C ATOM 304 CG GLU A 24 1.257 1.916 7.605 1.00 0.00 C ATOM 305 CD GLU A 24 0.298 2.493 8.628 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.894 2.662 8.297 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.741 2.775 9.762 1.00 0.00 O ATOM 0 H GLU A 24 3.736 3.660 7.016 1.00 0.00 H new ATOM 0 HA GLU A 24 2.922 1.435 5.684 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.555 3.866 6.779 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.596 2.799 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.872 0.960 7.250 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.215 1.715 8.084 1.00 0.00 H new ATOM 314 N ALA A 25 2.727 1.852 3.258 1.00 0.00 N ATOM 315 CA ALA A 25 2.532 2.033 1.825 1.00 0.00 C ATOM 316 C ALA A 25 1.158 1.532 1.391 1.00 0.00 C ATOM 317 O ALA A 25 0.584 0.643 2.019 1.00 0.00 O ATOM 318 CB ALA A 25 3.627 1.316 1.049 1.00 0.00 C ATOM 0 H ALA A 25 3.071 0.929 3.524 1.00 0.00 H new ATOM 0 HA ALA A 25 2.587 3.100 1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.469 1.459 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.598 1.723 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.599 0.251 1.280 1.00 0.00 H new ATOM 324 N SER A 26 0.637 2.109 0.313 1.00 0.00 N ATOM 325 CA SER A 26 -0.671 1.724 -0.203 1.00 0.00 C ATOM 326 C SER A 26 -0.589 1.374 -1.686 1.00 0.00 C ATOM 327 O SER A 26 -1.360 0.555 -2.186 1.00 0.00 O ATOM 328 CB SER A 26 -1.680 2.854 0.011 1.00 0.00 C ATOM 329 OG SER A 26 -2.993 2.344 0.165 1.00 0.00 O ATOM 0 H SER A 26 1.101 2.845 -0.220 1.00 0.00 H new ATOM 0 HA SER A 26 -1.004 0.841 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.404 3.429 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.650 3.538 -0.837 1.00 0.00 H new ATOM 0 HG SER A 26 -3.618 3.086 0.302 1.00 0.00 H new ATOM 335 N LYS A 27 0.352 2.001 -2.384 1.00 0.00 N ATOM 336 CA LYS A 27 0.538 1.756 -3.809 1.00 0.00 C ATOM 337 C LYS A 27 1.879 1.081 -4.075 1.00 0.00 C ATOM 338 O LYS A 27 2.861 1.335 -3.378 1.00 0.00 O ATOM 339 CB LYS A 27 0.454 3.071 -4.588 1.00 0.00 C ATOM 340 CG LYS A 27 -0.507 4.078 -3.980 1.00 0.00 C ATOM 341 CD LYS A 27 -1.885 3.474 -3.766 1.00 0.00 C ATOM 342 CE LYS A 27 -2.978 4.526 -3.874 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.335 3.915 -3.910 1.00 0.00 N ATOM 0 H LYS A 27 0.998 2.683 -1.986 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.257 1.090 -4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.448 3.516 -4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.145 2.858 -5.611 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.111 4.431 -3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.587 4.947 -4.633 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.059 2.691 -4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.928 3.002 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.910 5.209 -3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.823 5.119 -4.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.052 4.665 -3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.409 3.283 -4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.493 3.370 -3.039 1.00 0.00 H new ATOM 357 N ARG A 28 1.913 0.220 -5.088 1.00 0.00 N ATOM 358 CA ARG A 28 3.134 -0.491 -5.445 1.00 0.00 C ATOM 359 C ARG A 28 3.775 0.120 -6.687 1.00 0.00 C ATOM 360 O ARG A 28 3.147 0.899 -7.404 1.00 0.00 O ATOM 361 CB ARG A 28 2.834 -1.972 -5.688 1.00 0.00 C ATOM 362 CG ARG A 28 2.691 -2.782 -4.411 1.00 0.00 C ATOM 363 CD ARG A 28 3.153 -4.218 -4.607 1.00 0.00 C ATOM 364 NE ARG A 28 2.403 -4.895 -5.662 1.00 0.00 N ATOM 365 CZ ARG A 28 2.323 -6.216 -5.775 1.00 0.00 C ATOM 366 NH1 ARG A 28 2.943 -6.998 -4.902 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.621 -6.757 -6.762 1.00 0.00 N ATOM 0 H ARG A 28 1.109 -0.001 -5.675 1.00 0.00 H new ATOM 0 HA ARG A 28 3.834 -0.401 -4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.915 -2.057 -6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.633 -2.401 -6.293 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.274 -2.316 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.650 -2.774 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.215 -4.227 -4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.039 -4.766 -3.672 1.00 0.00 H new ATOM 0 HE ARG A 28 1.914 -4.322 -6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.483 -6.585 -4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.880 -8.012 -4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.142 -6.158 -7.435 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.560 -7.772 -6.848 1.00 0.00 H new ATOM 381 N CYS A 29 5.031 -0.239 -6.936 1.00 0.00 N ATOM 382 CA CYS A 29 5.759 0.274 -8.090 1.00 0.00 C ATOM 383 C CYS A 29 5.000 -0.012 -9.383 1.00 0.00 C ATOM 384 O CYS A 29 4.789 -1.168 -9.748 1.00 0.00 O ATOM 385 CB CYS A 29 7.155 -0.349 -8.157 1.00 0.00 C ATOM 386 SG CYS A 29 8.337 0.584 -9.182 1.00 0.00 S ATOM 0 H CYS A 29 5.565 -0.884 -6.353 1.00 0.00 H new ATOM 0 HA CYS A 29 5.855 1.354 -7.977 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.553 -0.431 -7.146 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.071 -1.362 -8.550 1.00 0.00 H new ATOM 0 HG CYS A 29 9.101 1.305 -8.416 1.00 0.00 H new ATOM 391 N SER A 30 4.592 1.050 -10.070 1.00 0.00 N ATOM 392 CA SER A 30 3.854 0.914 -11.320 1.00 0.00 C ATOM 393 C SER A 30 4.758 0.389 -12.431 1.00 0.00 C ATOM 394 O SER A 30 4.308 0.145 -13.551 1.00 0.00 O ATOM 395 CB SER A 30 3.251 2.259 -11.730 1.00 0.00 C ATOM 396 OG SER A 30 2.511 2.141 -12.933 1.00 0.00 O ATOM 0 H SER A 30 4.760 2.014 -9.782 1.00 0.00 H new ATOM 0 HA SER A 30 3.049 0.196 -11.161 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.603 2.628 -10.935 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.046 2.993 -11.859 1.00 0.00 H new ATOM 0 HG SER A 30 2.883 1.415 -13.476 1.00 0.00 H new ATOM 402 N ARG A 31 6.037 0.218 -12.113 1.00 0.00 N ATOM 403 CA ARG A 31 7.007 -0.277 -13.083 1.00 0.00 C ATOM 404 C ARG A 31 7.074 -1.801 -13.056 1.00 0.00 C ATOM 405 O ARG A 31 7.062 -2.452 -14.101 1.00 0.00 O ATOM 406 CB ARG A 31 8.390 0.310 -12.799 1.00 0.00 C ATOM 407 CG ARG A 31 8.550 1.747 -13.267 1.00 0.00 C ATOM 408 CD ARG A 31 9.017 1.813 -14.713 1.00 0.00 C ATOM 409 NE ARG A 31 9.408 3.165 -15.101 1.00 0.00 N ATOM 410 CZ ARG A 31 9.588 3.545 -16.361 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.413 2.679 -17.350 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.944 4.794 -16.635 1.00 0.00 N ATOM 0 H ARG A 31 6.426 0.415 -11.191 1.00 0.00 H new ATOM 0 HA ARG A 31 6.683 0.038 -14.075 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.582 0.262 -11.727 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.144 -0.308 -13.286 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.600 2.272 -13.166 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.268 2.261 -12.628 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.861 1.138 -14.852 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.218 1.465 -15.368 1.00 0.00 H new ATOM 0 HE ARG A 31 9.551 3.856 -14.364 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.139 1.718 -17.144 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.552 2.974 -18.317 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.080 5.463 -15.878 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.082 5.084 -17.603 1.00 0.00 H new ATOM 426 N CYS A 32 7.145 -2.364 -11.854 1.00 0.00 N ATOM 427 CA CYS A 32 7.215 -3.811 -11.690 1.00 0.00 C ATOM 428 C CYS A 32 6.125 -4.304 -10.744 1.00 0.00 C ATOM 429 O CYS A 32 5.698 -5.456 -10.821 1.00 0.00 O ATOM 430 CB CYS A 32 8.591 -4.218 -11.157 1.00 0.00 C ATOM 431 SG CYS A 32 9.107 -3.314 -9.662 1.00 0.00 S ATOM 0 H CYS A 32 7.156 -1.840 -10.979 1.00 0.00 H new ATOM 0 HA CYS A 32 7.060 -4.271 -12.666 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.583 -5.286 -10.938 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.333 -4.059 -11.939 1.00 0.00 H new ATOM 0 HG CYS A 32 9.882 -2.326 -9.998 1.00 0.00 H new ATOM 436 N GLN A 33 5.679 -3.424 -9.853 1.00 0.00 N ATOM 437 CA GLN A 33 4.639 -3.771 -8.892 1.00 0.00 C ATOM 438 C GLN A 33 5.154 -4.782 -7.873 1.00 0.00 C ATOM 439 O GLN A 33 4.383 -5.562 -7.315 1.00 0.00 O ATOM 440 CB GLN A 33 3.415 -4.335 -9.615 1.00 0.00 C ATOM 441 CG GLN A 33 3.021 -3.545 -10.853 1.00 0.00 C ATOM 442 CD GLN A 33 3.712 -4.043 -12.107 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.501 -5.178 -12.537 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.542 -3.195 -12.702 1.00 0.00 N ATOM 0 H GLN A 33 6.021 -2.466 -9.777 1.00 0.00 H new ATOM 0 HA GLN A 33 4.352 -2.863 -8.362 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.617 -5.367 -9.902 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.572 -4.355 -8.924 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.941 -3.605 -10.989 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.265 -2.494 -10.701 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.687 -2.264 -12.311 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.035 -3.474 -13.550 1.00 0.00 H new ATOM 453 N ASN A 34 6.461 -4.763 -7.637 1.00 0.00 N ATOM 454 CA ASN A 34 7.079 -5.680 -6.686 1.00 0.00 C ATOM 455 C ASN A 34 7.595 -4.929 -5.463 1.00 0.00 C ATOM 456 O ASN A 34 8.192 -5.521 -4.564 1.00 0.00 O ATOM 457 CB ASN A 34 8.227 -6.442 -7.352 1.00 0.00 C ATOM 458 CG ASN A 34 7.734 -7.556 -8.255 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.067 -8.725 -8.056 1.00 0.00 O ATOM 460 ND2 ASN A 34 6.937 -7.198 -9.255 1.00 0.00 N ATOM 0 H ASN A 34 7.113 -4.123 -8.091 1.00 0.00 H new ATOM 0 HA ASN A 34 6.320 -6.391 -6.360 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.832 -5.747 -7.934 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.876 -6.861 -6.583 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.575 -7.904 -9.896 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.687 -6.217 -9.382 1.00 0.00 H new ATOM 467 N GLU A 35 7.361 -3.620 -5.436 1.00 0.00 N ATOM 468 CA GLU A 35 7.802 -2.788 -4.323 1.00 0.00 C ATOM 469 C GLU A 35 6.643 -1.968 -3.764 1.00 0.00 C ATOM 470 O GLU A 35 5.550 -1.954 -4.329 1.00 0.00 O ATOM 471 CB GLU A 35 8.931 -1.857 -4.770 1.00 0.00 C ATOM 472 CG GLU A 35 9.791 -1.350 -3.624 1.00 0.00 C ATOM 473 CD GLU A 35 10.044 -2.411 -2.571 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.337 -3.565 -2.948 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.949 -2.087 -1.368 1.00 0.00 O ATOM 0 H GLU A 35 6.869 -3.114 -6.172 1.00 0.00 H new ATOM 0 HA GLU A 35 8.172 -3.445 -3.536 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.565 -2.384 -5.483 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.501 -1.004 -5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.745 -1.000 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.303 -0.492 -3.161 1.00 0.00 H new ATOM 482 N TRP A 36 6.891 -1.287 -2.651 1.00 0.00 N ATOM 483 CA TRP A 36 5.869 -0.465 -2.014 1.00 0.00 C ATOM 484 C TRP A 36 6.388 0.945 -1.753 1.00 0.00 C ATOM 485 O TRP A 36 7.584 1.146 -1.538 1.00 0.00 O ATOM 486 CB TRP A 36 5.414 -1.105 -0.702 1.00 0.00 C ATOM 487 CG TRP A 36 4.560 -2.321 -0.899 1.00 0.00 C ATOM 488 CD1 TRP A 36 4.948 -3.625 -0.774 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.174 -2.346 -1.259 1.00 0.00 C ATOM 490 NE1 TRP A 36 3.887 -4.458 -1.034 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.787 -3.698 -1.333 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.222 -1.358 -1.523 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.490 -4.084 -1.662 1.00 0.00 C ATOM 494 CZ3 TRP A 36 0.936 -1.742 -1.849 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.579 -3.096 -1.916 1.00 0.00 C ATOM 0 H TRP A 36 7.791 -1.288 -2.171 1.00 0.00 H new ATOM 0 HA TRP A 36 5.018 -0.399 -2.692 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.291 -1.377 -0.115 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.858 -0.369 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.943 -3.953 -0.510 1.00 0.00 H new ATOM 0 HE1 TRP A 36 3.914 -5.477 -1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.487 -0.312 -1.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.213 -5.127 -1.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.193 -0.986 -2.056 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.435 -3.364 -2.173 1.00 0.00 H new ATOM 506 N TYR A 37 5.484 1.917 -1.772 1.00 0.00 N ATOM 507 CA TYR A 37 5.852 3.308 -1.539 1.00 0.00 C ATOM 508 C TYR A 37 4.656 4.112 -1.037 1.00 0.00 C ATOM 509 O TYR A 37 3.619 4.182 -1.696 1.00 0.00 O ATOM 510 CB TYR A 37 6.398 3.935 -2.823 1.00 0.00 C ATOM 511 CG TYR A 37 7.680 3.298 -3.310 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.912 3.694 -2.801 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.661 2.302 -4.278 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.086 3.115 -3.243 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.830 1.717 -4.725 1.00 0.00 C ATOM 516 CZ TYR A 37 10.040 2.127 -4.205 1.00 0.00 C ATOM 517 OH TYR A 37 11.207 1.548 -4.648 1.00 0.00 O ATOM 0 H TYR A 37 4.490 1.767 -1.946 1.00 0.00 H new ATOM 0 HA TYR A 37 6.628 3.328 -0.774 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.643 3.856 -3.605 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.572 4.998 -2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.952 4.467 -2.048 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.716 1.979 -4.688 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.035 3.434 -2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.797 0.943 -5.477 1.00 0.00 H new ATOM 0 HH TYR A 37 11.948 1.819 -4.066 1.00 0.00 H new ATOM 527 N CYS A 38 4.810 4.718 0.136 1.00 0.00 N ATOM 528 CA CYS A 38 3.745 5.517 0.729 1.00 0.00 C ATOM 529 C CYS A 38 3.333 6.653 -0.203 1.00 0.00 C ATOM 530 O CYS A 38 2.157 7.009 -0.283 1.00 0.00 O ATOM 531 CB CYS A 38 4.196 6.086 2.076 1.00 0.00 C ATOM 532 SG CYS A 38 5.364 7.478 1.941 1.00 0.00 S ATOM 0 H CYS A 38 5.662 4.671 0.694 1.00 0.00 H new ATOM 0 HA CYS A 38 2.883 4.869 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.318 6.415 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.661 5.290 2.657 1.00 0.00 H new ATOM 0 HG CYS A 38 6.412 7.237 2.671 1.00 0.00 H new ATOM 537 N CYS A 39 4.309 7.217 -0.906 1.00 0.00 N ATOM 538 CA CYS A 39 4.049 8.313 -1.833 1.00 0.00 C ATOM 539 C CYS A 39 4.837 8.130 -3.126 1.00 0.00 C ATOM 540 O CYS A 39 5.716 7.272 -3.212 1.00 0.00 O ATOM 541 CB CYS A 39 4.409 9.651 -1.187 1.00 0.00 C ATOM 542 SG CYS A 39 3.244 10.194 0.085 1.00 0.00 S ATOM 0 H CYS A 39 5.287 6.934 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 39 2.986 8.309 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.402 9.573 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.464 10.414 -1.963 1.00 0.00 H new ATOM 0 HG CYS A 39 2.457 9.209 0.402 1.00 0.00 H new ATOM 548 N ARG A 40 4.516 8.941 -4.129 1.00 0.00 N ATOM 549 CA ARG A 40 5.192 8.866 -5.418 1.00 0.00 C ATOM 550 C ARG A 40 6.645 9.315 -5.297 1.00 0.00 C ATOM 551 O ARG A 40 7.551 8.663 -5.815 1.00 0.00 O ATOM 552 CB ARG A 40 4.465 9.730 -6.450 1.00 0.00 C ATOM 553 CG ARG A 40 5.157 9.777 -7.802 1.00 0.00 C ATOM 554 CD ARG A 40 4.793 8.573 -8.656 1.00 0.00 C ATOM 555 NE ARG A 40 4.889 8.865 -10.084 1.00 0.00 N ATOM 556 CZ ARG A 40 5.068 7.934 -11.014 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.170 6.658 -10.669 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.145 8.279 -12.293 1.00 0.00 N ATOM 0 H ARG A 40 3.792 9.657 -4.073 1.00 0.00 H new ATOM 0 HA ARG A 40 5.177 7.827 -5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.453 9.348 -6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.374 10.745 -6.062 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.877 10.692 -8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.237 9.809 -7.658 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.454 7.742 -8.411 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.778 8.254 -8.419 1.00 0.00 H new ATOM 0 HE ARG A 40 4.814 9.837 -10.383 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.111 6.389 -9.687 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.307 5.945 -11.386 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.067 9.260 -12.562 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.283 7.564 -13.007 1.00 0.00 H new ATOM 572 N GLU A 41 6.859 10.433 -4.609 1.00 0.00 N ATOM 573 CA GLU A 41 8.202 10.969 -4.421 1.00 0.00 C ATOM 574 C GLU A 41 9.164 9.877 -3.962 1.00 0.00 C ATOM 575 O GLU A 41 10.214 9.664 -4.569 1.00 0.00 O ATOM 576 CB GLU A 41 8.182 12.108 -3.400 1.00 0.00 C ATOM 577 CG GLU A 41 9.231 13.176 -3.660 1.00 0.00 C ATOM 578 CD GLU A 41 9.143 14.331 -2.681 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.022 14.833 -2.453 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.195 14.732 -2.141 1.00 0.00 O ATOM 0 H GLU A 41 6.120 10.984 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 41 8.549 11.356 -5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.195 12.571 -3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.336 11.694 -2.403 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.223 12.728 -3.599 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.114 13.555 -4.675 1.00 0.00 H new ATOM 587 N CYS A 42 8.799 9.188 -2.886 1.00 0.00 N ATOM 588 CA CYS A 42 9.628 8.119 -2.344 1.00 0.00 C ATOM 589 C CYS A 42 9.992 7.109 -3.429 1.00 0.00 C ATOM 590 O CYS A 42 11.160 6.756 -3.594 1.00 0.00 O ATOM 591 CB CYS A 42 8.901 7.412 -1.198 1.00 0.00 C ATOM 592 SG CYS A 42 8.952 8.315 0.384 1.00 0.00 S ATOM 0 H CYS A 42 7.933 9.352 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 42 10.547 8.564 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.860 7.257 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.342 6.426 -1.056 1.00 0.00 H new ATOM 0 HG CYS A 42 10.184 8.612 0.675 1.00 0.00 H new ATOM 597 N GLN A 43 8.985 6.650 -4.164 1.00 0.00 N ATOM 598 CA GLN A 43 9.200 5.682 -5.233 1.00 0.00 C ATOM 599 C GLN A 43 10.184 6.220 -6.266 1.00 0.00 C ATOM 600 O GLN A 43 10.732 5.465 -7.070 1.00 0.00 O ATOM 601 CB GLN A 43 7.872 5.333 -5.908 1.00 0.00 C ATOM 602 CG GLN A 43 8.013 4.337 -7.048 1.00 0.00 C ATOM 603 CD GLN A 43 6.730 4.172 -7.840 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.692 4.731 -7.486 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.795 3.400 -8.918 1.00 0.00 N ATOM 0 H GLN A 43 8.013 6.932 -4.039 1.00 0.00 H new ATOM 0 HA GLN A 43 9.623 4.780 -4.792 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.191 4.924 -5.162 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.416 6.247 -6.289 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.809 4.666 -7.717 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.314 3.370 -6.645 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.677 2.956 -9.175 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.963 3.251 -9.489 1.00 0.00 H new ATOM 614 N VAL A 44 10.403 7.531 -6.241 1.00 0.00 N ATOM 615 CA VAL A 44 11.321 8.171 -7.175 1.00 0.00 C ATOM 616 C VAL A 44 12.694 8.374 -6.544 1.00 0.00 C ATOM 617 O VAL A 44 13.722 8.209 -7.200 1.00 0.00 O ATOM 618 CB VAL A 44 10.780 9.532 -7.650 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.686 10.123 -8.720 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.356 9.389 -8.166 1.00 0.00 C ATOM 0 H VAL A 44 9.957 8.171 -5.584 1.00 0.00 H new ATOM 0 HA VAL A 44 11.414 7.506 -8.034 1.00 0.00 H new ATOM 0 HB VAL A 44 10.767 10.215 -6.800 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.288 11.085 -9.043 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.687 10.264 -8.312 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.733 9.445 -9.572 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.990 10.361 -8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.341 8.691 -9.003 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.716 9.013 -7.368 1.00 0.00 H new ATOM 630 N LYS A 45 12.703 8.734 -5.265 1.00 0.00 N ATOM 631 CA LYS A 45 13.950 8.959 -4.542 1.00 0.00 C ATOM 632 C LYS A 45 14.748 7.665 -4.418 1.00 0.00 C ATOM 633 O LYS A 45 15.950 7.637 -4.684 1.00 0.00 O ATOM 634 CB LYS A 45 13.661 9.527 -3.151 1.00 0.00 C ATOM 635 CG LYS A 45 12.911 10.848 -3.177 1.00 0.00 C ATOM 636 CD LYS A 45 12.840 11.477 -1.796 1.00 0.00 C ATOM 637 CE LYS A 45 11.677 12.451 -1.686 1.00 0.00 C ATOM 638 NZ LYS A 45 11.628 13.107 -0.350 1.00 0.00 N ATOM 0 H LYS A 45 11.861 8.876 -4.707 1.00 0.00 H new ATOM 0 HA LYS A 45 14.543 9.679 -5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.079 8.800 -2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.603 9.664 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.405 11.534 -3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.902 10.687 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.733 10.695 -1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.774 11.998 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.766 13.212 -2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.741 11.921 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.094 13.997 -0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.160 12.475 0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.596 13.308 -0.026 1.00 0.00 H new ATOM 652 N HIS A 46 14.072 6.594 -4.014 1.00 0.00 N ATOM 653 CA HIS A 46 14.718 5.296 -3.857 1.00 0.00 C ATOM 654 C HIS A 46 15.013 4.668 -5.216 1.00 0.00 C ATOM 655 O HIS A 46 15.773 3.705 -5.313 1.00 0.00 O ATOM 656 CB HIS A 46 13.836 4.360 -3.030 1.00 0.00 C ATOM 657 CG HIS A 46 14.408 2.985 -2.869 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.854 1.866 -3.455 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.492 2.551 -2.185 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.571 0.804 -3.136 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.572 1.193 -2.367 1.00 0.00 N ATOM 0 H HIS A 46 13.077 6.600 -3.789 1.00 0.00 H new ATOM 0 HA HIS A 46 15.662 5.449 -3.334 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.680 4.798 -2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.857 4.284 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.169 3.160 -1.604 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.373 -0.210 -3.450 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.288 0.583 -1.972 1.00 0.00 H new ATOM 669 N TRP A 47 14.406 5.219 -6.260 1.00 0.00 N ATOM 670 CA TRP A 47 14.603 4.712 -7.614 1.00 0.00 C ATOM 671 C TRP A 47 16.064 4.344 -7.850 1.00 0.00 C ATOM 672 O TRP A 47 16.380 3.199 -8.171 1.00 0.00 O ATOM 673 CB TRP A 47 14.155 5.753 -8.641 1.00 0.00 C ATOM 674 CG TRP A 47 14.180 5.245 -10.051 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.000 5.666 -11.059 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.346 4.224 -10.609 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.726 4.967 -12.210 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.716 4.076 -11.960 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.325 3.418 -10.098 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.099 3.156 -12.804 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.713 2.506 -10.937 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.102 2.380 -12.277 1.00 0.00 C ATOM 0 H TRP A 47 13.773 6.017 -6.196 1.00 0.00 H new ATOM 0 HA TRP A 47 13.997 3.813 -7.730 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.144 6.081 -8.398 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.801 6.628 -8.566 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.753 6.435 -10.965 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.198 5.091 -13.105 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.020 3.506 -9.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.397 3.058 -13.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 10.921 1.880 -10.553 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.606 1.656 -12.907 1.00 0.00 H new ATOM 693 N GLU A 48 16.950 5.321 -7.688 1.00 0.00 N ATOM 694 CA GLU A 48 18.378 5.098 -7.885 1.00 0.00 C ATOM 695 C GLU A 48 18.783 3.710 -7.398 1.00 0.00 C ATOM 696 O GLU A 48 19.658 3.067 -7.978 1.00 0.00 O ATOM 697 CB GLU A 48 19.190 6.166 -7.148 1.00 0.00 C ATOM 698 CG GLU A 48 20.684 6.080 -7.407 1.00 0.00 C ATOM 699 CD GLU A 48 21.469 7.132 -6.649 1.00 0.00 C ATOM 700 OE1 GLU A 48 20.949 8.254 -6.480 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.605 6.832 -6.223 1.00 0.00 O ATOM 0 H GLU A 48 16.705 6.274 -7.421 1.00 0.00 H new ATOM 0 HA GLU A 48 18.587 5.166 -8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.834 7.152 -7.447 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.009 6.073 -6.077 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.042 5.090 -7.123 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.871 6.192 -8.475 1.00 0.00 H new ATOM 708 N LYS A 49 18.140 3.253 -6.328 1.00 0.00 N ATOM 709 CA LYS A 49 18.431 1.941 -5.762 1.00 0.00 C ATOM 710 C LYS A 49 17.460 0.892 -6.292 1.00 0.00 C ATOM 711 O LYS A 49 17.839 -0.255 -6.530 1.00 0.00 O ATOM 712 CB LYS A 49 18.357 1.995 -4.234 1.00 0.00 C ATOM 713 CG LYS A 49 19.255 3.054 -3.618 1.00 0.00 C ATOM 714 CD LYS A 49 18.705 3.547 -2.291 1.00 0.00 C ATOM 715 CE LYS A 49 19.788 4.203 -1.448 1.00 0.00 C ATOM 716 NZ LYS A 49 20.677 3.195 -0.806 1.00 0.00 N ATOM 0 H LYS A 49 17.414 3.773 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 49 19.441 1.659 -6.061 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.326 2.186 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.630 1.020 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.254 2.644 -3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.354 3.893 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.901 4.260 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.272 2.711 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.384 4.866 -2.075 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.325 4.821 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.314 3.671 -0.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 20.099 2.496 -0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 21.240 2.713 -1.536 1.00 0.00 H new ATOM 730 N HIS A 50 16.206 1.293 -6.477 1.00 0.00 N ATOM 731 CA HIS A 50 15.180 0.386 -6.982 1.00 0.00 C ATOM 732 C HIS A 50 15.435 0.039 -8.445 1.00 0.00 C ATOM 733 O HIS A 50 15.603 -1.128 -8.796 1.00 0.00 O ATOM 734 CB HIS A 50 13.795 1.014 -6.828 1.00 0.00 C ATOM 735 CG HIS A 50 12.672 0.069 -7.128 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.554 -1.171 -6.537 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.613 0.189 -7.962 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.471 -1.773 -6.995 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.882 -0.969 -7.862 1.00 0.00 N ATOM 0 H HIS A 50 15.876 2.239 -6.285 1.00 0.00 H new ATOM 0 HA HIS A 50 15.221 -0.533 -6.397 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.685 1.385 -5.809 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.720 1.876 -7.491 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.385 1.038 -8.590 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.126 -2.756 -6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.024 -1.175 -8.374 1.00 0.00 H new ATOM 747 N GLY A 51 15.461 1.061 -9.295 1.00 0.00 N ATOM 748 CA GLY A 51 15.695 0.843 -10.711 1.00 0.00 C ATOM 749 C GLY A 51 16.634 -0.318 -10.971 1.00 0.00 C ATOM 750 O GLY A 51 16.492 -1.032 -11.964 1.00 0.00 O ATOM 0 H GLY A 51 15.324 2.036 -9.028 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.744 0.655 -11.209 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.112 1.749 -11.151 1.00 0.00 H new ATOM 754 N LYS A 52 17.599 -0.508 -10.078 1.00 0.00 N ATOM 755 CA LYS A 52 18.567 -1.590 -10.214 1.00 0.00 C ATOM 756 C LYS A 52 17.863 -2.933 -10.372 1.00 0.00 C ATOM 757 O LYS A 52 18.170 -3.705 -11.281 1.00 0.00 O ATOM 758 CB LYS A 52 19.496 -1.628 -8.998 1.00 0.00 C ATOM 759 CG LYS A 52 20.246 -0.328 -8.765 1.00 0.00 C ATOM 760 CD LYS A 52 21.542 -0.560 -8.007 1.00 0.00 C ATOM 761 CE LYS A 52 21.924 0.652 -7.172 1.00 0.00 C ATOM 762 NZ LYS A 52 23.299 0.529 -6.612 1.00 0.00 N ATOM 0 H LYS A 52 17.732 0.074 -9.251 1.00 0.00 H new ATOM 0 HA LYS A 52 19.160 -1.403 -11.110 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.909 -1.863 -8.110 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.217 -2.435 -9.127 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.463 0.144 -9.723 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.615 0.362 -8.205 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.435 -1.430 -7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.342 -0.784 -8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.861 1.550 -7.786 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.210 0.772 -6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.522 1.375 -6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.353 -0.314 -6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.984 0.440 -7.390 1.00 0.00 H new ATOM 776 N THR A 53 16.915 -3.208 -9.480 1.00 0.00 N ATOM 777 CA THR A 53 16.167 -4.458 -9.521 1.00 0.00 C ATOM 778 C THR A 53 14.764 -4.242 -10.076 1.00 0.00 C ATOM 779 O THR A 53 14.025 -5.197 -10.312 1.00 0.00 O ATOM 780 CB THR A 53 16.061 -5.095 -8.122 1.00 0.00 C ATOM 781 OG1 THR A 53 15.310 -4.241 -7.251 1.00 0.00 O ATOM 782 CG2 THR A 53 17.442 -5.340 -7.533 1.00 0.00 C ATOM 0 H THR A 53 16.648 -2.581 -8.721 1.00 0.00 H new ATOM 0 HA THR A 53 16.715 -5.132 -10.179 1.00 0.00 H new ATOM 0 HB THR A 53 15.550 -6.053 -8.221 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.245 -4.653 -6.364 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.342 -5.790 -6.545 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.001 -6.013 -8.183 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.974 -4.393 -7.448 1.00 0.00 H new ATOM 790 N CYS A 54 14.403 -2.980 -10.283 1.00 0.00 N ATOM 791 CA CYS A 54 13.088 -2.637 -10.811 1.00 0.00 C ATOM 792 C CYS A 54 12.763 -3.472 -12.046 1.00 0.00 C ATOM 793 O CYS A 54 13.641 -4.116 -12.621 1.00 0.00 O ATOM 794 CB CYS A 54 13.027 -1.148 -11.158 1.00 0.00 C ATOM 795 SG CYS A 54 11.348 -0.534 -11.506 1.00 0.00 S ATOM 0 H CYS A 54 15.003 -2.177 -10.093 1.00 0.00 H new ATOM 0 HA CYS A 54 12.347 -2.855 -10.042 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.447 -0.576 -10.331 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.658 -0.962 -12.027 1.00 0.00 H new ATOM 0 HG CYS A 54 11.372 0.762 -11.606 1.00 0.00 H new