USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=14 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+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 29 CYS SG : rot 120:sc= -1.64 USER MOD Set 2.2: A 32 CYS SG : rot -44:sc= -0.0555 USER MOD Set 2.3: A 37 TYR OH : rot 12:sc= 0.247 USER MOD Set 2.4: A 43 GLN : amide:sc= -1.06 K(o=-6.4,f=-3.3) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -3.33! C(o=-6.4!,f=-14!) USER MOD Set 2.6: A 50 HIS : no HD1:sc= -1.15! C(o=-6.4!,f=-7.8!) USER MOD Set 2.7: A 54 CYS SG : rot -176:sc= 0.619 USER MOD Set 3.1: A 18 CYS SG : rot 150:sc= -1.38 USER MOD Set 3.2: A 21 CYS SG : rot -61:sc= -2.38! USER MOD Set 3.3: A 38 CYS SG : rot -127:sc= 0.346 USER MOD Set 3.4: A 39 CYS SG : rot 180:sc= 0 USER MOD Set 3.5: A 42 CYS SG : rot -59:sc= 1.07 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -10.4! C(o=-10!,f=-6.7!) USER MOD Single : A 34 ASN : amide:sc= 0.321 X(o=0.32,f=0) 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 -0.248 -4.266 6.160 1.00 0.00 N ATOM 166 CA ARG A 15 0.109 -3.251 5.177 1.00 0.00 C ATOM 167 C ARG A 15 1.604 -3.287 4.876 1.00 0.00 C ATOM 168 O ARG A 15 2.426 -3.620 5.730 1.00 0.00 O ATOM 169 CB ARG A 15 -0.288 -1.862 5.680 1.00 0.00 C ATOM 170 CG ARG A 15 -0.330 -1.752 7.196 1.00 0.00 C ATOM 171 CD ARG A 15 -1.168 -0.566 7.646 1.00 0.00 C ATOM 172 NE ARG A 15 -2.494 -0.569 7.034 1.00 0.00 N ATOM 173 CZ ARG A 15 -3.494 -1.338 7.452 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.318 -2.161 8.477 1.00 0.00 N ATOM 175 NH2 ARG A 15 -4.672 -1.285 6.844 1.00 0.00 N ATOM 0 HA ARG A 15 -0.434 -3.466 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.418 -1.128 5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.268 -1.606 5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.741 -2.670 7.617 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.684 -1.650 7.583 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.270 -0.585 8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.653 0.360 7.390 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.662 0.053 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.414 -2.205 8.946 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.087 -2.750 8.796 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.811 -0.654 6.055 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.439 -1.876 7.166 1.00 0.00 H new ATOM 189 N PRO A 16 1.967 -2.937 3.633 1.00 0.00 N ATOM 190 CA PRO A 16 3.364 -2.922 3.191 1.00 0.00 C ATOM 191 C PRO A 16 4.167 -1.803 3.846 1.00 0.00 C ATOM 192 O PRO A 16 3.748 -1.232 4.853 1.00 0.00 O ATOM 193 CB PRO A 16 3.256 -2.690 1.682 1.00 0.00 C ATOM 194 CG PRO A 16 1.954 -1.990 1.498 1.00 0.00 C ATOM 195 CD PRO A 16 1.040 -2.529 2.564 1.00 0.00 C ATOM 0 HA PRO A 16 3.886 -3.841 3.458 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.085 -2.086 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.280 -3.632 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.074 -0.911 1.596 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.547 -2.177 0.504 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.336 -1.772 2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.451 -3.371 2.200 1.00 0.00 H new ATOM 203 N ARG A 17 5.323 -1.493 3.267 1.00 0.00 N ATOM 204 CA ARG A 17 6.184 -0.442 3.795 1.00 0.00 C ATOM 205 C ARG A 17 6.973 0.229 2.674 1.00 0.00 C ATOM 206 O ARG A 17 7.466 -0.436 1.763 1.00 0.00 O ATOM 207 CB ARG A 17 7.147 -1.018 4.836 1.00 0.00 C ATOM 208 CG ARG A 17 7.540 -0.024 5.917 1.00 0.00 C ATOM 209 CD ARG A 17 6.324 0.479 6.680 1.00 0.00 C ATOM 210 NE ARG A 17 6.651 0.830 8.060 1.00 0.00 N ATOM 211 CZ ARG A 17 6.729 -0.058 9.045 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.507 -1.343 8.803 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.032 0.339 10.274 1.00 0.00 N ATOM 0 H ARG A 17 5.684 -1.955 2.432 1.00 0.00 H new ATOM 0 HA ARG A 17 5.551 0.308 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.685 -1.887 5.304 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.047 -1.368 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.237 -0.495 6.610 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.062 0.819 5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.912 1.351 6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.550 -0.288 6.675 1.00 0.00 H new ATOM 0 HE ARG A 17 6.829 1.810 8.279 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.276 -1.652 7.859 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.568 -2.023 9.561 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.205 1.326 10.463 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.092 -0.343 11.030 1.00 0.00 H new ATOM 227 N CYS A 18 7.086 1.551 2.748 1.00 0.00 N ATOM 228 CA CYS A 18 7.813 2.314 1.740 1.00 0.00 C ATOM 229 C CYS A 18 9.244 1.804 1.599 1.00 0.00 C ATOM 230 O CYS A 18 9.750 1.095 2.468 1.00 0.00 O ATOM 231 CB CYS A 18 7.823 3.800 2.104 1.00 0.00 C ATOM 232 SG CYS A 18 8.156 4.908 0.696 1.00 0.00 S ATOM 0 H CYS A 18 6.683 2.116 3.496 1.00 0.00 H new ATOM 0 HA CYS A 18 7.304 2.184 0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.859 4.063 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.577 3.970 2.873 1.00 0.00 H new ATOM 0 HG CYS A 18 7.554 6.044 0.886 1.00 0.00 H new ATOM 237 N ALA A 19 9.891 2.170 0.498 1.00 0.00 N ATOM 238 CA ALA A 19 11.264 1.753 0.243 1.00 0.00 C ATOM 239 C ALA A 19 12.232 2.921 0.399 1.00 0.00 C ATOM 240 O ALA A 19 13.428 2.789 0.139 1.00 0.00 O ATOM 241 CB ALA A 19 11.383 1.148 -1.148 1.00 0.00 C ATOM 0 H ALA A 19 9.486 2.755 -0.233 1.00 0.00 H new ATOM 0 HA ALA A 19 11.529 0.995 0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.414 0.841 -1.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.728 0.280 -1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.092 1.889 -1.893 1.00 0.00 H new ATOM 247 N TYR A 20 11.707 4.065 0.825 1.00 0.00 N ATOM 248 CA TYR A 20 12.524 5.258 1.012 1.00 0.00 C ATOM 249 C TYR A 20 12.400 5.784 2.439 1.00 0.00 C ATOM 250 O TYR A 20 13.386 6.205 3.046 1.00 0.00 O ATOM 251 CB TYR A 20 12.111 6.345 0.018 1.00 0.00 C ATOM 252 CG TYR A 20 12.671 7.710 0.348 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.053 8.528 1.287 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.817 8.183 -0.278 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.560 9.776 1.591 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.332 9.429 0.021 1.00 0.00 C ATOM 257 CZ TYR A 20 13.700 10.223 0.955 1.00 0.00 C ATOM 258 OH TYR A 20 14.209 11.465 1.256 1.00 0.00 O ATOM 0 H TYR A 20 10.720 4.191 1.047 1.00 0.00 H new ATOM 0 HA TYR A 20 13.565 4.987 0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.441 6.057 -0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.023 6.405 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.161 8.181 1.787 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.314 7.566 -1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.067 10.399 2.323 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.225 9.780 -0.474 1.00 0.00 H new ATOM 0 HH TYR A 20 15.014 11.627 0.722 1.00 0.00 H new ATOM 268 N CYS A 21 11.182 5.756 2.970 1.00 0.00 N ATOM 269 CA CYS A 21 10.927 6.229 4.325 1.00 0.00 C ATOM 270 C CYS A 21 10.450 5.088 5.219 1.00 0.00 C ATOM 271 O CYS A 21 10.326 5.247 6.433 1.00 0.00 O ATOM 272 CB CYS A 21 9.884 7.348 4.309 1.00 0.00 C ATOM 273 SG CYS A 21 8.198 6.788 3.904 1.00 0.00 S ATOM 0 H CYS A 21 10.356 5.410 2.482 1.00 0.00 H new ATOM 0 HA CYS A 21 11.862 6.618 4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.870 7.831 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.188 8.103 3.584 1.00 0.00 H new ATOM 0 HG CYS A 21 8.188 6.268 2.713 1.00 0.00 H new ATOM 278 N SER A 22 10.185 3.937 4.609 1.00 0.00 N ATOM 279 CA SER A 22 9.718 2.770 5.348 1.00 0.00 C ATOM 280 C SER A 22 8.388 3.059 6.037 1.00 0.00 C ATOM 281 O SER A 22 8.118 2.554 7.126 1.00 0.00 O ATOM 282 CB SER A 22 10.761 2.346 6.384 1.00 0.00 C ATOM 283 OG SER A 22 11.980 1.979 5.761 1.00 0.00 O ATOM 0 H SER A 22 10.286 3.788 3.605 1.00 0.00 H new ATOM 0 HA SER A 22 9.569 1.956 4.638 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.938 3.164 7.082 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.380 1.507 6.966 1.00 0.00 H new ATOM 0 HG SER A 22 12.630 1.714 6.445 1.00 0.00 H new ATOM 289 N ALA A 23 7.560 3.875 5.392 1.00 0.00 N ATOM 290 CA ALA A 23 6.258 4.231 5.941 1.00 0.00 C ATOM 291 C ALA A 23 5.150 3.389 5.316 1.00 0.00 C ATOM 292 O ALA A 23 5.277 2.924 4.183 1.00 0.00 O ATOM 293 CB ALA A 23 5.982 5.712 5.728 1.00 0.00 C ATOM 0 H ALA A 23 7.768 4.301 4.489 1.00 0.00 H new ATOM 0 HA ALA A 23 6.274 4.026 7.011 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.006 5.964 6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.751 6.301 6.227 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.991 5.934 4.661 1.00 0.00 H new ATOM 299 N GLU A 24 4.067 3.196 6.062 1.00 0.00 N ATOM 300 CA GLU A 24 2.939 2.409 5.579 1.00 0.00 C ATOM 301 C GLU A 24 2.630 2.736 4.121 1.00 0.00 C ATOM 302 O GLU A 24 2.146 3.824 3.808 1.00 0.00 O ATOM 303 CB GLU A 24 1.702 2.665 6.444 1.00 0.00 C ATOM 304 CG GLU A 24 1.582 1.721 7.629 1.00 0.00 C ATOM 305 CD GLU A 24 0.556 2.186 8.643 1.00 0.00 C ATOM 306 OE1 GLU A 24 0.313 3.409 8.723 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.004 1.329 9.358 1.00 0.00 O ATOM 0 H GLU A 24 3.947 3.573 7.002 1.00 0.00 H new ATOM 0 HA GLU A 24 3.210 1.355 5.647 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.731 3.692 6.809 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.810 2.572 5.824 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.310 0.728 7.272 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.553 1.630 8.116 1.00 0.00 H new ATOM 314 N ALA A 25 2.914 1.788 3.235 1.00 0.00 N ATOM 315 CA ALA A 25 2.665 1.975 1.811 1.00 0.00 C ATOM 316 C ALA A 25 1.264 1.508 1.432 1.00 0.00 C ATOM 317 O ALA A 25 0.672 0.673 2.115 1.00 0.00 O ATOM 318 CB ALA A 25 3.710 1.232 0.991 1.00 0.00 C ATOM 0 H ALA A 25 3.317 0.883 3.478 1.00 0.00 H new ATOM 0 HA ALA A 25 2.736 3.040 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.512 1.380 -0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.702 1.615 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.666 0.168 1.223 1.00 0.00 H new ATOM 324 N SER A 26 0.738 2.055 0.340 1.00 0.00 N ATOM 325 CA SER A 26 -0.597 1.698 -0.126 1.00 0.00 C ATOM 326 C SER A 26 -0.565 1.276 -1.592 1.00 0.00 C ATOM 327 O SER A 26 -1.369 0.453 -2.032 1.00 0.00 O ATOM 328 CB SER A 26 -1.556 2.876 0.056 1.00 0.00 C ATOM 329 OG SER A 26 -2.185 2.829 1.326 1.00 0.00 O ATOM 0 H SER A 26 1.216 2.746 -0.238 1.00 0.00 H new ATOM 0 HA SER A 26 -0.950 0.856 0.470 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.010 3.813 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.312 2.858 -0.729 1.00 0.00 H new ATOM 0 HG SER A 26 -2.792 3.593 1.419 1.00 0.00 H new ATOM 335 N LYS A 27 0.370 1.846 -2.345 1.00 0.00 N ATOM 336 CA LYS A 27 0.510 1.530 -3.762 1.00 0.00 C ATOM 337 C LYS A 27 1.907 0.997 -4.065 1.00 0.00 C ATOM 338 O LYS A 27 2.890 1.429 -3.463 1.00 0.00 O ATOM 339 CB LYS A 27 0.230 2.771 -4.612 1.00 0.00 C ATOM 340 CG LYS A 27 -1.151 3.362 -4.389 1.00 0.00 C ATOM 341 CD LYS A 27 -2.242 2.446 -4.919 1.00 0.00 C ATOM 342 CE LYS A 27 -2.575 2.758 -6.370 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.350 1.659 -7.010 1.00 0.00 N ATOM 0 H LYS A 27 1.042 2.530 -1.997 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.216 0.756 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.981 3.530 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.339 2.512 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.306 3.535 -3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.217 4.331 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.921 1.408 -4.833 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.138 2.554 -4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.148 3.684 -6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.653 2.924 -6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.557 1.910 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.793 0.781 -6.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.242 1.517 -6.494 1.00 0.00 H new ATOM 357 N ARG A 28 1.987 0.059 -5.002 1.00 0.00 N ATOM 358 CA ARG A 28 3.263 -0.532 -5.385 1.00 0.00 C ATOM 359 C ARG A 28 3.776 0.078 -6.687 1.00 0.00 C ATOM 360 O ARG A 28 3.047 0.787 -7.382 1.00 0.00 O ATOM 361 CB ARG A 28 3.122 -2.047 -5.541 1.00 0.00 C ATOM 362 CG ARG A 28 3.202 -2.804 -4.225 1.00 0.00 C ATOM 363 CD ARG A 28 3.516 -4.276 -4.447 1.00 0.00 C ATOM 364 NE ARG A 28 2.572 -4.903 -5.368 1.00 0.00 N ATOM 365 CZ ARG A 28 2.356 -6.213 -5.420 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.012 -7.029 -4.606 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.481 -6.709 -6.285 1.00 0.00 N ATOM 0 H ARG A 28 1.183 -0.308 -5.510 1.00 0.00 H new ATOM 0 HA ARG A 28 3.984 -0.320 -4.595 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.168 -2.267 -6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.905 -2.410 -6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.971 -2.358 -3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.256 -2.709 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.527 -4.376 -4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.493 -4.800 -3.491 1.00 0.00 H new ATOM 0 HE ARG A 28 2.050 -4.303 -6.006 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.684 -6.651 -3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.844 -8.034 -4.648 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.973 -6.084 -6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.316 -7.715 -6.324 1.00 0.00 H new ATOM 381 N CYS A 29 5.034 -0.201 -7.010 1.00 0.00 N ATOM 382 CA CYS A 29 5.646 0.320 -8.226 1.00 0.00 C ATOM 383 C CYS A 29 4.820 -0.055 -9.454 1.00 0.00 C ATOM 384 O CYS A 29 4.723 -1.227 -9.816 1.00 0.00 O ATOM 385 CB CYS A 29 7.071 -0.216 -8.375 1.00 0.00 C ATOM 386 SG CYS A 29 8.055 0.635 -9.650 1.00 0.00 S ATOM 0 H CYS A 29 5.650 -0.786 -6.446 1.00 0.00 H new ATOM 0 HA CYS A 29 5.679 1.407 -8.149 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.583 -0.128 -7.417 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.025 -1.278 -8.615 1.00 0.00 H new ATOM 0 HG CYS A 29 9.104 1.173 -9.102 1.00 0.00 H new ATOM 391 N SER A 30 4.226 0.950 -10.090 1.00 0.00 N ATOM 392 CA SER A 30 3.406 0.727 -11.274 1.00 0.00 C ATOM 393 C SER A 30 4.261 0.261 -12.448 1.00 0.00 C ATOM 394 O SER A 30 3.748 -0.021 -13.531 1.00 0.00 O ATOM 395 CB SER A 30 2.657 2.008 -11.651 1.00 0.00 C ATOM 396 OG SER A 30 1.400 2.073 -11.001 1.00 0.00 O ATOM 0 H SER A 30 4.298 1.927 -9.805 1.00 0.00 H new ATOM 0 HA SER A 30 2.682 -0.054 -11.042 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.256 2.877 -11.379 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.514 2.045 -12.731 1.00 0.00 H new ATOM 0 HG SER A 30 0.942 2.901 -11.257 1.00 0.00 H new ATOM 402 N ARG A 31 5.569 0.182 -12.224 1.00 0.00 N ATOM 403 CA ARG A 31 6.497 -0.249 -13.263 1.00 0.00 C ATOM 404 C ARG A 31 6.670 -1.765 -13.243 1.00 0.00 C ATOM 405 O ARG A 31 6.581 -2.424 -14.279 1.00 0.00 O ATOM 406 CB ARG A 31 7.854 0.433 -13.078 1.00 0.00 C ATOM 407 CG ARG A 31 7.768 1.947 -12.987 1.00 0.00 C ATOM 408 CD ARG A 31 9.048 2.545 -12.423 1.00 0.00 C ATOM 409 NE ARG A 31 10.002 2.886 -13.475 1.00 0.00 N ATOM 410 CZ ARG A 31 10.372 4.130 -13.757 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.871 5.146 -13.070 1.00 0.00 N ATOM 412 NH2 ARG A 31 11.246 4.359 -14.729 1.00 0.00 N ATOM 0 H ARG A 31 6.010 0.411 -11.333 1.00 0.00 H new ATOM 0 HA ARG A 31 6.082 0.039 -14.229 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.323 0.049 -12.172 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.503 0.164 -13.912 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.577 2.362 -13.977 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.925 2.227 -12.355 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.808 3.439 -11.848 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.506 1.836 -11.734 1.00 0.00 H new ATOM 0 HE ARG A 31 10.406 2.127 -14.023 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.199 4.974 -12.322 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.157 6.100 -13.289 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.634 3.579 -15.260 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.530 5.315 -14.945 1.00 0.00 H new ATOM 426 N CYS A 32 6.918 -2.311 -12.057 1.00 0.00 N ATOM 427 CA CYS A 32 7.105 -3.748 -11.901 1.00 0.00 C ATOM 428 C CYS A 32 6.128 -4.315 -10.875 1.00 0.00 C ATOM 429 O CYS A 32 5.796 -5.500 -10.910 1.00 0.00 O ATOM 430 CB CYS A 32 8.542 -4.054 -11.475 1.00 0.00 C ATOM 431 SG CYS A 32 9.062 -3.206 -9.949 1.00 0.00 S ATOM 0 H CYS A 32 6.994 -1.779 -11.190 1.00 0.00 H new ATOM 0 HA CYS A 32 6.910 -4.221 -12.864 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.646 -5.130 -11.334 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.217 -3.772 -12.283 1.00 0.00 H new ATOM 0 HG CYS A 32 8.671 -1.967 -9.986 1.00 0.00 H new ATOM 436 N GLN A 33 5.671 -3.461 -9.966 1.00 0.00 N ATOM 437 CA GLN A 33 4.732 -3.877 -8.931 1.00 0.00 C ATOM 438 C GLN A 33 5.386 -4.860 -7.966 1.00 0.00 C ATOM 439 O GLN A 33 4.735 -5.771 -7.456 1.00 0.00 O ATOM 440 CB GLN A 33 3.493 -4.513 -9.563 1.00 0.00 C ATOM 441 CG GLN A 33 2.972 -3.757 -10.774 1.00 0.00 C ATOM 442 CD GLN A 33 3.584 -4.243 -12.073 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.318 -5.361 -12.517 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.408 -3.405 -12.690 1.00 0.00 N ATOM 0 H GLN A 33 5.935 -2.477 -9.925 1.00 0.00 H new ATOM 0 HA GLN A 33 4.432 -2.991 -8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.730 -5.535 -9.858 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.703 -4.572 -8.814 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.888 -3.863 -10.825 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.183 -2.694 -10.653 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.600 -2.488 -12.286 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.849 -3.678 -13.568 1.00 0.00 H new ATOM 453 N ASN A 34 6.679 -4.670 -7.720 1.00 0.00 N ATOM 454 CA ASN A 34 7.422 -5.541 -6.817 1.00 0.00 C ATOM 455 C ASN A 34 7.953 -4.757 -5.620 1.00 0.00 C ATOM 456 O ASN A 34 8.664 -5.302 -4.776 1.00 0.00 O ATOM 457 CB ASN A 34 8.581 -6.210 -7.558 1.00 0.00 C ATOM 458 CG ASN A 34 8.158 -7.487 -8.259 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.442 -8.589 -7.789 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.477 -7.344 -9.389 1.00 0.00 N ATOM 0 H ASN A 34 7.233 -3.920 -8.134 1.00 0.00 H new ATOM 0 HA ASN A 34 6.741 -6.310 -6.452 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.990 -5.515 -8.291 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.380 -6.434 -6.851 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.167 -8.167 -9.905 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.264 -6.411 -9.741 1.00 0.00 H new ATOM 467 N GLU A 35 7.603 -3.477 -5.556 1.00 0.00 N ATOM 468 CA GLU A 35 8.046 -2.619 -4.463 1.00 0.00 C ATOM 469 C GLU A 35 6.883 -1.800 -3.909 1.00 0.00 C ATOM 470 O GLU A 35 5.847 -1.657 -4.558 1.00 0.00 O ATOM 471 CB GLU A 35 9.161 -1.685 -4.937 1.00 0.00 C ATOM 472 CG GLU A 35 9.856 -0.944 -3.808 1.00 0.00 C ATOM 473 CD GLU A 35 10.364 -1.875 -2.724 1.00 0.00 C ATOM 474 OE1 GLU A 35 9.579 -2.205 -1.810 1.00 0.00 O ATOM 475 OE2 GLU A 35 11.545 -2.274 -2.789 1.00 0.00 O ATOM 0 H GLU A 35 7.015 -3.011 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 35 8.431 -3.257 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.900 -2.266 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.743 -0.958 -5.634 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.692 -0.374 -4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.163 -0.226 -3.369 1.00 0.00 H new ATOM 482 N TRP A 36 7.064 -1.265 -2.707 1.00 0.00 N ATOM 483 CA TRP A 36 6.031 -0.460 -2.065 1.00 0.00 C ATOM 484 C TRP A 36 6.528 0.957 -1.805 1.00 0.00 C ATOM 485 O TRP A 36 7.719 1.177 -1.583 1.00 0.00 O ATOM 486 CB TRP A 36 5.592 -1.110 -0.752 1.00 0.00 C ATOM 487 CG TRP A 36 4.772 -2.349 -0.946 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.201 -3.641 -0.835 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.383 -2.413 -1.288 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.162 -4.505 -1.088 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.036 -3.776 -1.367 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.399 -1.452 -1.533 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.747 -4.199 -1.681 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.120 -1.873 -1.845 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.803 -3.236 -1.917 1.00 0.00 C ATOM 0 H TRP A 36 7.916 -1.374 -2.157 1.00 0.00 H new ATOM 0 HA TRP A 36 5.176 -0.406 -2.739 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.476 -1.357 -0.164 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.015 -0.389 -0.173 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.208 -3.940 -0.585 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.220 -5.523 -1.071 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.633 -0.399 -1.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.501 -5.249 -1.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.352 -1.139 -2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.206 -3.533 -2.163 1.00 0.00 H new ATOM 506 N TYR A 37 5.609 1.916 -1.833 1.00 0.00 N ATOM 507 CA TYR A 37 5.955 3.314 -1.602 1.00 0.00 C ATOM 508 C TYR A 37 4.744 4.101 -1.112 1.00 0.00 C ATOM 509 O TYR A 37 3.716 4.166 -1.787 1.00 0.00 O ATOM 510 CB TYR A 37 6.502 3.944 -2.884 1.00 0.00 C ATOM 511 CG TYR A 37 7.815 3.348 -3.339 1.00 0.00 C ATOM 512 CD1 TYR A 37 9.022 3.792 -2.812 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.850 2.342 -4.297 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.224 3.251 -3.225 1.00 0.00 C ATOM 515 CE2 TYR A 37 9.047 1.795 -4.715 1.00 0.00 C ATOM 516 CZ TYR A 37 10.231 2.253 -4.176 1.00 0.00 C ATOM 517 OH TYR A 37 11.426 1.711 -4.591 1.00 0.00 O ATOM 0 H TYR A 37 4.619 1.751 -2.013 1.00 0.00 H new ATOM 0 HA TYR A 37 6.724 3.349 -0.831 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.765 3.828 -3.679 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.634 5.014 -2.725 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.020 4.574 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.925 1.982 -4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.153 3.608 -2.805 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.056 1.013 -5.460 1.00 0.00 H new ATOM 0 HH TYR A 37 12.142 1.996 -3.986 1.00 0.00 H new ATOM 527 N CYS A 38 4.873 4.699 0.068 1.00 0.00 N ATOM 528 CA CYS A 38 3.791 5.483 0.651 1.00 0.00 C ATOM 529 C CYS A 38 3.370 6.611 -0.286 1.00 0.00 C ATOM 530 O CYS A 38 2.185 6.926 -0.402 1.00 0.00 O ATOM 531 CB CYS A 38 4.222 6.060 2.001 1.00 0.00 C ATOM 532 SG CYS A 38 5.333 7.498 1.874 1.00 0.00 S ATOM 0 H CYS A 38 5.717 4.655 0.639 1.00 0.00 H new ATOM 0 HA CYS A 38 2.937 4.822 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.333 6.350 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.720 5.279 2.576 1.00 0.00 H new ATOM 0 HG CYS A 38 6.394 7.292 2.597 1.00 0.00 H new ATOM 537 N CYS A 39 4.348 7.214 -0.952 1.00 0.00 N ATOM 538 CA CYS A 39 4.080 8.308 -1.879 1.00 0.00 C ATOM 539 C CYS A 39 4.905 8.156 -3.153 1.00 0.00 C ATOM 540 O CYS A 39 5.910 7.444 -3.172 1.00 0.00 O ATOM 541 CB CYS A 39 4.386 9.652 -1.217 1.00 0.00 C ATOM 542 SG CYS A 39 3.094 10.231 -0.092 1.00 0.00 S ATOM 0 H CYS A 39 5.333 6.964 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 39 3.024 8.274 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.323 9.569 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.539 10.401 -1.994 1.00 0.00 H new ATOM 0 HG CYS A 39 3.445 11.373 0.420 1.00 0.00 H new ATOM 548 N ARG A 40 4.473 8.827 -4.216 1.00 0.00 N ATOM 549 CA ARG A 40 5.170 8.764 -5.494 1.00 0.00 C ATOM 550 C ARG A 40 6.605 9.265 -5.357 1.00 0.00 C ATOM 551 O ARG A 40 7.545 8.614 -5.812 1.00 0.00 O ATOM 552 CB ARG A 40 4.429 9.593 -6.545 1.00 0.00 C ATOM 553 CG ARG A 40 5.163 9.692 -7.872 1.00 0.00 C ATOM 554 CD ARG A 40 4.805 8.536 -8.794 1.00 0.00 C ATOM 555 NE ARG A 40 4.982 8.884 -10.202 1.00 0.00 N ATOM 556 CZ ARG A 40 5.151 7.986 -11.165 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.166 6.692 -10.875 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.305 8.381 -12.423 1.00 0.00 N ATOM 0 H ARG A 40 3.643 9.420 -4.217 1.00 0.00 H new ATOM 0 HA ARG A 40 5.196 7.722 -5.813 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.446 9.153 -6.715 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.266 10.597 -6.154 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.915 10.636 -8.357 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.238 9.698 -7.695 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.427 7.674 -8.553 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.770 8.241 -8.621 1.00 0.00 H new ATOM 0 HE ARG A 40 4.975 9.871 -10.459 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.047 6.384 -9.910 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.296 6.004 -11.617 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.294 9.375 -12.650 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.435 7.690 -13.162 1.00 0.00 H new ATOM 572 N GLU A 41 6.764 10.424 -4.727 1.00 0.00 N ATOM 573 CA GLU A 41 8.085 11.012 -4.531 1.00 0.00 C ATOM 574 C GLU A 41 9.080 9.963 -4.042 1.00 0.00 C ATOM 575 O GLU A 41 10.155 9.795 -4.617 1.00 0.00 O ATOM 576 CB GLU A 41 8.010 12.166 -3.530 1.00 0.00 C ATOM 577 CG GLU A 41 8.937 13.323 -3.864 1.00 0.00 C ATOM 578 CD GLU A 41 8.894 14.425 -2.824 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.814 14.646 -2.237 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.941 15.067 -2.597 1.00 0.00 O ATOM 0 H GLU A 41 5.996 10.975 -4.344 1.00 0.00 H new ATOM 0 HA GLU A 41 8.430 11.396 -5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.985 12.533 -3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.255 11.790 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.958 12.952 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.663 13.735 -4.835 1.00 0.00 H new ATOM 587 N CYS A 42 8.713 9.261 -2.975 1.00 0.00 N ATOM 588 CA CYS A 42 9.572 8.229 -2.406 1.00 0.00 C ATOM 589 C CYS A 42 9.991 7.221 -3.472 1.00 0.00 C ATOM 590 O CYS A 42 11.172 6.909 -3.614 1.00 0.00 O ATOM 591 CB CYS A 42 8.852 7.510 -1.263 1.00 0.00 C ATOM 592 SG CYS A 42 8.844 8.432 0.308 1.00 0.00 S ATOM 0 H CYS A 42 7.826 9.388 -2.487 1.00 0.00 H new ATOM 0 HA CYS A 42 10.468 8.712 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.822 7.315 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.326 6.542 -1.101 1.00 0.00 H new ATOM 0 HG CYS A 42 10.067 8.647 0.691 1.00 0.00 H new ATOM 597 N GLN A 43 9.013 6.716 -4.218 1.00 0.00 N ATOM 598 CA GLN A 43 9.280 5.743 -5.271 1.00 0.00 C ATOM 599 C GLN A 43 10.267 6.302 -6.290 1.00 0.00 C ATOM 600 O GLN A 43 10.826 5.561 -7.099 1.00 0.00 O ATOM 601 CB GLN A 43 7.979 5.345 -5.968 1.00 0.00 C ATOM 602 CG GLN A 43 8.169 4.311 -7.066 1.00 0.00 C ATOM 603 CD GLN A 43 6.902 4.064 -7.861 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.812 4.467 -7.455 1.00 0.00 O ATOM 605 NE2 GLN A 43 7.039 3.397 -9.001 1.00 0.00 N ATOM 0 H GLN A 43 8.029 6.964 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 43 9.722 4.859 -4.811 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.285 4.951 -5.226 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.518 6.236 -6.395 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.958 4.644 -7.741 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.504 3.373 -6.623 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.962 3.081 -9.299 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.221 3.200 -9.578 1.00 0.00 H new ATOM 614 N VAL A 44 10.478 7.614 -6.246 1.00 0.00 N ATOM 615 CA VAL A 44 11.398 8.272 -7.165 1.00 0.00 C ATOM 616 C VAL A 44 12.751 8.516 -6.507 1.00 0.00 C ATOM 617 O VAL A 44 13.787 8.515 -7.173 1.00 0.00 O ATOM 618 CB VAL A 44 10.831 9.616 -7.661 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.749 10.230 -8.707 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.427 9.428 -8.217 1.00 0.00 C ATOM 0 H VAL A 44 10.024 8.242 -5.583 1.00 0.00 H new ATOM 0 HA VAL A 44 11.526 7.604 -8.017 1.00 0.00 H new ATOM 0 HB VAL A 44 10.774 10.301 -6.815 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.332 11.179 -9.045 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.734 10.401 -8.272 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.840 9.551 -9.555 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.041 10.387 -8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.457 8.727 -9.051 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.776 9.035 -7.436 1.00 0.00 H new ATOM 630 N LYS A 45 12.736 8.725 -5.195 1.00 0.00 N ATOM 631 CA LYS A 45 13.962 8.969 -4.444 1.00 0.00 C ATOM 632 C LYS A 45 14.788 7.693 -4.323 1.00 0.00 C ATOM 633 O LYS A 45 15.998 7.700 -4.556 1.00 0.00 O ATOM 634 CB LYS A 45 13.632 9.510 -3.052 1.00 0.00 C ATOM 635 CG LYS A 45 12.880 10.830 -3.074 1.00 0.00 C ATOM 636 CD LYS A 45 12.658 11.369 -1.671 1.00 0.00 C ATOM 637 CE LYS A 45 11.919 12.698 -1.695 1.00 0.00 C ATOM 638 NZ LYS A 45 11.477 13.112 -0.335 1.00 0.00 N ATOM 0 H LYS A 45 11.887 8.730 -4.629 1.00 0.00 H new ATOM 0 HA LYS A 45 14.549 9.711 -4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.036 8.771 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.559 9.639 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.440 11.559 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.918 10.694 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.088 10.645 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.619 11.495 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.568 13.466 -2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.052 12.619 -2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.978 14.022 -0.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.838 12.391 0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.307 13.212 0.284 1.00 0.00 H new ATOM 652 N HIS A 46 14.129 6.598 -3.957 1.00 0.00 N ATOM 653 CA HIS A 46 14.803 5.314 -3.807 1.00 0.00 C ATOM 654 C HIS A 46 15.099 4.693 -5.169 1.00 0.00 C ATOM 655 O HIS A 46 15.819 3.699 -5.265 1.00 0.00 O ATOM 656 CB HIS A 46 13.947 4.359 -2.974 1.00 0.00 C ATOM 657 CG HIS A 46 14.538 2.989 -2.838 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.957 1.862 -3.381 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.665 2.568 -2.218 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.701 0.807 -3.099 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.743 1.209 -2.394 1.00 0.00 N ATOM 0 H HIS A 46 13.129 6.575 -3.759 1.00 0.00 H new ATOM 0 HA HIS A 46 15.748 5.486 -3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.804 4.785 -1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.960 4.277 -3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.371 3.186 -1.684 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.493 -0.211 -3.395 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.485 0.607 -2.038 1.00 0.00 H new ATOM 669 N TRP A 47 14.540 5.286 -6.218 1.00 0.00 N ATOM 670 CA TRP A 47 14.744 4.790 -7.574 1.00 0.00 C ATOM 671 C TRP A 47 16.196 4.378 -7.791 1.00 0.00 C ATOM 672 O TRP A 47 16.478 3.235 -8.150 1.00 0.00 O ATOM 673 CB TRP A 47 14.347 5.858 -8.595 1.00 0.00 C ATOM 674 CG TRP A 47 14.443 5.388 -10.015 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.307 5.838 -10.971 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.643 4.377 -10.638 1.00 0.00 C ATOM 677 NE1 TRP A 47 15.092 5.169 -12.152 1.00 0.00 N ATOM 678 CE2 TRP A 47 14.077 4.266 -11.973 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.603 3.553 -10.197 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.507 3.366 -12.869 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.038 2.661 -11.088 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.491 2.572 -12.411 1.00 0.00 C ATOM 0 H TRP A 47 13.942 6.110 -6.156 1.00 0.00 H new ATOM 0 HA TRP A 47 14.112 3.912 -7.711 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.325 6.180 -8.395 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.987 6.731 -8.465 1.00 0.00 H new ATOM 0 HD1 TRP A 47 16.050 6.607 -10.821 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.605 5.320 -13.021 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.248 3.613 -9.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.854 3.297 -13.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.233 2.021 -10.759 1.00 0.00 H new ATOM 0 HH2 TRP A 47 12.029 1.863 -13.082 1.00 0.00 H new ATOM 693 N GLU A 48 17.113 5.315 -7.568 1.00 0.00 N ATOM 694 CA GLU A 48 18.536 5.046 -7.740 1.00 0.00 C ATOM 695 C GLU A 48 18.876 3.620 -7.316 1.00 0.00 C ATOM 696 O GLU A 48 19.753 2.980 -7.896 1.00 0.00 O ATOM 697 CB GLU A 48 19.367 6.043 -6.929 1.00 0.00 C ATOM 698 CG GLU A 48 20.857 5.970 -7.218 1.00 0.00 C ATOM 699 CD GLU A 48 21.603 7.204 -6.749 1.00 0.00 C ATOM 700 OE1 GLU A 48 20.965 8.269 -6.615 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.826 7.103 -6.515 1.00 0.00 O ATOM 0 H GLU A 48 16.896 6.266 -7.268 1.00 0.00 H new ATOM 0 HA GLU A 48 18.776 5.159 -8.797 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.014 7.053 -7.138 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.202 5.862 -5.867 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.275 5.090 -6.730 1.00 0.00 H new ATOM 0 HG3 GLU A 48 21.010 5.843 -8.290 1.00 0.00 H new ATOM 708 N LYS A 49 18.175 3.129 -6.299 1.00 0.00 N ATOM 709 CA LYS A 49 18.400 1.779 -5.795 1.00 0.00 C ATOM 710 C LYS A 49 17.372 0.808 -6.365 1.00 0.00 C ATOM 711 O LYS A 49 17.711 -0.306 -6.767 1.00 0.00 O ATOM 712 CB LYS A 49 18.338 1.766 -4.266 1.00 0.00 C ATOM 713 CG LYS A 49 19.165 2.861 -3.614 1.00 0.00 C ATOM 714 CD LYS A 49 19.109 2.774 -2.098 1.00 0.00 C ATOM 715 CE LYS A 49 20.251 1.935 -1.546 1.00 0.00 C ATOM 716 NZ LYS A 49 20.424 2.129 -0.080 1.00 0.00 N ATOM 0 H LYS A 49 17.446 3.646 -5.808 1.00 0.00 H new ATOM 0 HA LYS A 49 19.392 1.459 -6.114 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.299 1.871 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.684 0.797 -3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.200 2.783 -3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 49 18.799 3.836 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 49 19.154 3.777 -1.673 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.157 2.341 -1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.061 0.882 -1.753 1.00 0.00 H new ATOM 0 HE3 LYS A 49 21.176 2.199 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.212 1.540 0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 20.631 3.129 0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 19.550 1.853 0.412 1.00 0.00 H new ATOM 730 N HIS A 50 16.114 1.236 -6.399 1.00 0.00 N ATOM 731 CA HIS A 50 15.036 0.404 -6.922 1.00 0.00 C ATOM 732 C HIS A 50 15.269 0.076 -8.393 1.00 0.00 C ATOM 733 O HIS A 50 15.325 -1.091 -8.778 1.00 0.00 O ATOM 734 CB HIS A 50 13.690 1.109 -6.751 1.00 0.00 C ATOM 735 CG HIS A 50 12.524 0.296 -7.222 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.298 -1.002 -6.813 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.516 0.603 -8.070 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.201 -1.458 -7.391 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.707 -0.503 -8.159 1.00 0.00 N ATOM 0 H HIS A 50 15.816 2.154 -6.070 1.00 0.00 H new ATOM 0 HA HIS A 50 15.023 -0.528 -6.358 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.549 1.355 -5.699 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.710 2.051 -7.299 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.374 1.543 -8.582 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.780 -2.444 -7.258 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.862 -0.576 -8.726 1.00 0.00 H new ATOM 747 N GLY A 51 15.404 1.114 -9.213 1.00 0.00 N ATOM 748 CA GLY A 51 15.627 0.915 -10.632 1.00 0.00 C ATOM 749 C GLY A 51 16.546 -0.257 -10.916 1.00 0.00 C ATOM 750 O GLY A 51 16.415 -0.925 -11.942 1.00 0.00 O ATOM 0 H GLY A 51 15.363 2.090 -8.919 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.670 0.751 -11.127 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.056 1.821 -11.060 1.00 0.00 H new ATOM 754 N LYS A 52 17.480 -0.508 -10.005 1.00 0.00 N ATOM 755 CA LYS A 52 18.425 -1.608 -10.160 1.00 0.00 C ATOM 756 C LYS A 52 17.693 -2.930 -10.365 1.00 0.00 C ATOM 757 O LYS A 52 18.016 -3.697 -11.272 1.00 0.00 O ATOM 758 CB LYS A 52 19.336 -1.701 -8.935 1.00 0.00 C ATOM 759 CG LYS A 52 20.193 -0.466 -8.717 1.00 0.00 C ATOM 760 CD LYS A 52 21.326 -0.737 -7.743 1.00 0.00 C ATOM 761 CE LYS A 52 21.915 0.556 -7.199 1.00 0.00 C ATOM 762 NZ LYS A 52 23.024 1.063 -8.053 1.00 0.00 N ATOM 0 H LYS A 52 17.603 0.036 -9.151 1.00 0.00 H new ATOM 0 HA LYS A 52 19.033 -1.410 -11.043 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.723 -1.868 -8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.986 -2.569 -9.042 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.604 -0.134 -9.671 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.573 0.346 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 52 20.959 -1.347 -6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.106 -1.312 -8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.133 1.312 -7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.283 0.390 -6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.398 1.945 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.782 0.352 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.667 1.246 -9.013 1.00 0.00 H new ATOM 776 N THR A 53 16.703 -3.191 -9.516 1.00 0.00 N ATOM 777 CA THR A 53 15.925 -4.420 -9.604 1.00 0.00 C ATOM 778 C THR A 53 14.571 -4.168 -10.257 1.00 0.00 C ATOM 779 O THR A 53 13.851 -5.106 -10.599 1.00 0.00 O ATOM 780 CB THR A 53 15.703 -5.045 -8.213 1.00 0.00 C ATOM 781 OG1 THR A 53 14.823 -4.221 -7.441 1.00 0.00 O ATOM 782 CG2 THR A 53 17.025 -5.213 -7.478 1.00 0.00 C ATOM 0 H THR A 53 16.422 -2.567 -8.760 1.00 0.00 H new ATOM 0 HA THR A 53 16.498 -5.114 -10.219 1.00 0.00 H new ATOM 0 HB THR A 53 15.253 -6.029 -8.348 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.686 -4.626 -6.559 1.00 0.00 H new ATOM 0 HG21 THR A 53 16.843 -5.656 -6.499 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.682 -5.864 -8.055 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.498 -4.239 -7.353 1.00 0.00 H new ATOM 790 N CYS A 54 14.230 -2.895 -10.428 1.00 0.00 N ATOM 791 CA CYS A 54 12.962 -2.519 -11.041 1.00 0.00 C ATOM 792 C CYS A 54 12.756 -3.256 -12.361 1.00 0.00 C ATOM 793 O CYS A 54 13.692 -3.833 -12.914 1.00 0.00 O ATOM 794 CB CYS A 54 12.913 -1.008 -11.275 1.00 0.00 C ATOM 795 SG CYS A 54 11.270 -0.382 -11.752 1.00 0.00 S ATOM 0 H CYS A 54 14.814 -2.106 -10.151 1.00 0.00 H new ATOM 0 HA CYS A 54 12.160 -2.801 -10.359 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.234 -0.500 -10.366 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.629 -0.748 -12.055 1.00 0.00 H new ATOM 0 HG CYS A 54 11.346 0.892 -12.001 1.00 0.00 H new