USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=18 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 18 CYS SG : rot -166:sc= -1.41 USER MOD Set 1.2: A 21 CYS SG : rot 160:sc= -1.79! USER MOD Set 1.3: A 38 CYS SG : rot -128:sc= 0.819 USER MOD Set 1.4: A 39 CYS SG : rot 18:sc= 0.0203 USER MOD Set 1.5: A 42 CYS SG : rot -44:sc= 1.2 USER MOD Set 2.1: A 29 CYS SG : rot 31:sc= -0.0351 USER MOD Set 2.2: A 32 CYS SG : rot -43:sc= 0.0664 USER MOD Set 2.3: A 37 TYR OH : rot 16:sc= 0.298 USER MOD Set 2.4: A 43 GLN :FLIP amide:sc= 0.0554 F(o=-8.3,f=-4.8) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -3.16 K(o=-4.8,f=-7.6) USER MOD Set 2.6: A 50 HIS : no HD1:sc= -1.75! X(o=-4.8!,f=-5.1) USER MOD Set 2.7: A 54 CYS SG : rot 178:sc= -0.321 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -44:sc= 0.928 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 135:sc= -0.0816 (180deg=-1.06) USER MOD Single : A 30 SER OG : rot -44:sc= 0.143 USER MOD Single : A 33 GLN :FLIP amide:sc= -5.99! C(o=-9.5!,f=-6!) USER MOD Single : A 34 ASN : amide:sc= -0.517 X(o=-0.52,f=-0.076) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= 0.435 (180deg=0.361) 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 -0.250 -4.383 6.045 1.00 0.00 N ATOM 166 CA ARG A 15 0.126 -3.341 5.097 1.00 0.00 C ATOM 167 C ARG A 15 1.622 -3.389 4.802 1.00 0.00 C ATOM 168 O ARG A 15 2.438 -3.735 5.657 1.00 0.00 O ATOM 169 CB ARG A 15 -0.254 -1.964 5.642 1.00 0.00 C ATOM 170 CG ARG A 15 -0.335 -1.910 7.159 1.00 0.00 C ATOM 171 CD ARG A 15 1.039 -2.048 7.795 1.00 0.00 C ATOM 172 NE ARG A 15 1.121 -1.356 9.078 1.00 0.00 N ATOM 173 CZ ARG A 15 2.241 -1.242 9.782 1.00 0.00 C ATOM 174 NH1 ARG A 15 3.369 -1.771 9.329 1.00 0.00 N ATOM 175 NH2 ARG A 15 2.235 -0.596 10.942 1.00 0.00 N ATOM 0 HA ARG A 15 -0.416 -3.518 4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.478 -1.233 5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.217 -1.671 5.225 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.787 -0.967 7.467 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.985 -2.707 7.518 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.268 -3.104 7.938 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.793 -1.647 7.118 1.00 0.00 H new ATOM 0 HE ARG A 15 0.271 -0.937 9.454 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.378 -2.267 8.438 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.228 -1.682 9.872 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.369 -0.187 11.293 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.096 -0.509 11.482 1.00 0.00 H new ATOM 189 N PRO A 16 1.993 -3.033 3.563 1.00 0.00 N ATOM 190 CA PRO A 16 3.393 -3.026 3.127 1.00 0.00 C ATOM 191 C PRO A 16 4.202 -1.919 3.793 1.00 0.00 C ATOM 192 O PRO A 16 3.780 -1.348 4.798 1.00 0.00 O ATOM 193 CB PRO A 16 3.293 -2.783 1.619 1.00 0.00 C ATOM 194 CG PRO A 16 1.998 -2.070 1.435 1.00 0.00 C ATOM 195 CD PRO A 16 1.075 -2.609 2.493 1.00 0.00 C ATOM 0 HA PRO A 16 3.907 -3.950 3.390 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.129 -2.184 1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.310 -3.721 1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.127 -0.993 1.541 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.594 -2.246 0.438 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.376 -1.849 2.841 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.480 -3.443 2.120 1.00 0.00 H new ATOM 203 N ARG A 17 5.367 -1.621 3.226 1.00 0.00 N ATOM 204 CA ARG A 17 6.236 -0.582 3.766 1.00 0.00 C ATOM 205 C ARG A 17 7.016 0.108 2.651 1.00 0.00 C ATOM 206 O ARG A 17 7.496 -0.541 1.721 1.00 0.00 O ATOM 207 CB ARG A 17 7.205 -1.178 4.788 1.00 0.00 C ATOM 208 CG ARG A 17 7.621 -0.201 5.875 1.00 0.00 C ATOM 209 CD ARG A 17 6.439 0.205 6.741 1.00 0.00 C ATOM 210 NE ARG A 17 6.845 0.523 8.107 1.00 0.00 N ATOM 211 CZ ARG A 17 7.118 -0.397 9.025 1.00 0.00 C ATOM 212 NH1 ARG A 17 7.030 -1.685 8.724 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.481 -0.030 10.248 1.00 0.00 N ATOM 0 H ARG A 17 5.731 -2.084 2.393 1.00 0.00 H new ATOM 0 HA ARG A 17 5.609 0.160 4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.741 -2.048 5.252 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.096 -1.531 4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.391 -0.655 6.498 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.061 0.686 5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.946 1.071 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.708 -0.603 6.759 1.00 0.00 H new ATOM 0 HE ARG A 17 6.923 1.505 8.371 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.752 -1.972 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.240 -2.389 9.431 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.551 0.960 10.484 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.690 -0.738 10.952 1.00 0.00 H new ATOM 227 N CYS A 18 7.139 1.427 2.750 1.00 0.00 N ATOM 228 CA CYS A 18 7.859 2.206 1.751 1.00 0.00 C ATOM 229 C CYS A 18 9.306 1.735 1.633 1.00 0.00 C ATOM 230 O CYS A 18 9.828 1.071 2.528 1.00 0.00 O ATOM 231 CB CYS A 18 7.823 3.693 2.109 1.00 0.00 C ATOM 232 SG CYS A 18 8.155 4.805 0.705 1.00 0.00 S ATOM 0 H CYS A 18 6.749 1.979 3.513 1.00 0.00 H new ATOM 0 HA CYS A 18 7.368 2.059 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.844 3.932 2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.557 3.885 2.892 1.00 0.00 H new ATOM 0 HG CYS A 18 8.393 6.004 1.148 1.00 0.00 H new ATOM 237 N ALA A 19 9.948 2.085 0.523 1.00 0.00 N ATOM 238 CA ALA A 19 11.334 1.700 0.290 1.00 0.00 C ATOM 239 C ALA A 19 12.272 2.890 0.469 1.00 0.00 C ATOM 240 O ALA A 19 13.478 2.780 0.250 1.00 0.00 O ATOM 241 CB ALA A 19 11.490 1.108 -1.103 1.00 0.00 C ATOM 0 H ALA A 19 9.530 2.634 -0.228 1.00 0.00 H new ATOM 0 HA ALA A 19 11.604 0.944 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.530 0.825 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.855 0.227 -1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.196 1.848 -1.848 1.00 0.00 H new ATOM 247 N TYR A 20 11.709 4.025 0.867 1.00 0.00 N ATOM 248 CA TYR A 20 12.495 5.237 1.072 1.00 0.00 C ATOM 249 C TYR A 20 12.363 5.734 2.509 1.00 0.00 C ATOM 250 O TYR A 20 13.346 6.135 3.132 1.00 0.00 O ATOM 251 CB TYR A 20 12.049 6.330 0.099 1.00 0.00 C ATOM 252 CG TYR A 20 12.575 7.703 0.450 1.00 0.00 C ATOM 253 CD1 TYR A 20 11.929 8.497 1.390 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.718 8.207 -0.158 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.405 9.753 1.712 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.203 9.461 0.160 1.00 0.00 C ATOM 257 CZ TYR A 20 13.542 10.230 1.095 1.00 0.00 C ATOM 258 OH TYR A 20 14.021 11.480 1.415 1.00 0.00 O ATOM 0 H TYR A 20 10.712 4.132 1.054 1.00 0.00 H new ATOM 0 HA TYR A 20 13.542 4.998 0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.381 6.068 -0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.960 6.362 0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.040 8.126 1.877 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.236 7.608 -0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 20 11.889 10.358 2.443 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.094 9.837 -0.321 1.00 0.00 H new ATOM 0 HH TYR A 20 14.829 11.664 0.892 1.00 0.00 H new ATOM 268 N CYS A 21 11.140 5.705 3.028 1.00 0.00 N ATOM 269 CA CYS A 21 10.877 6.152 4.391 1.00 0.00 C ATOM 270 C CYS A 21 10.419 4.989 5.266 1.00 0.00 C ATOM 271 O CYS A 21 10.303 5.123 6.484 1.00 0.00 O ATOM 272 CB CYS A 21 9.816 7.254 4.392 1.00 0.00 C ATOM 273 SG CYS A 21 8.147 6.680 3.939 1.00 0.00 S ATOM 0 H CYS A 21 10.315 5.377 2.525 1.00 0.00 H new ATOM 0 HA CYS A 21 11.805 6.549 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.777 7.705 5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.120 8.037 3.698 1.00 0.00 H new ATOM 0 HG CYS A 21 7.264 7.534 4.365 1.00 0.00 H new ATOM 278 N SER A 22 10.162 3.847 4.636 1.00 0.00 N ATOM 279 CA SER A 22 9.714 2.661 5.356 1.00 0.00 C ATOM 280 C SER A 22 8.389 2.924 6.066 1.00 0.00 C ATOM 281 O SER A 22 8.154 2.430 7.168 1.00 0.00 O ATOM 282 CB SER A 22 10.772 2.225 6.372 1.00 0.00 C ATOM 283 OG SER A 22 10.596 2.893 7.609 1.00 0.00 O ATOM 0 H SER A 22 10.256 3.718 3.629 1.00 0.00 H new ATOM 0 HA SER A 22 9.565 1.861 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.712 1.147 6.525 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.767 2.436 5.979 1.00 0.00 H new ATOM 0 HG SER A 22 10.422 3.843 7.446 1.00 0.00 H new ATOM 289 N ALA A 23 7.527 3.706 5.424 1.00 0.00 N ATOM 290 CA ALA A 23 6.225 4.035 5.992 1.00 0.00 C ATOM 291 C ALA A 23 5.122 3.194 5.359 1.00 0.00 C ATOM 292 O ALA A 23 5.296 2.643 4.272 1.00 0.00 O ATOM 293 CB ALA A 23 5.930 5.517 5.813 1.00 0.00 C ATOM 0 H ALA A 23 7.707 4.123 4.511 1.00 0.00 H new ATOM 0 HA ALA A 23 6.253 3.808 7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.955 5.748 6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.697 6.104 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.927 5.762 4.751 1.00 0.00 H new ATOM 299 N GLU A 24 3.988 3.099 6.045 1.00 0.00 N ATOM 300 CA GLU A 24 2.858 2.323 5.549 1.00 0.00 C ATOM 301 C GLU A 24 2.577 2.646 4.084 1.00 0.00 C ATOM 302 O GLU A 24 2.109 3.736 3.757 1.00 0.00 O ATOM 303 CB GLU A 24 1.611 2.600 6.392 1.00 0.00 C ATOM 304 CG GLU A 24 1.459 1.665 7.580 1.00 0.00 C ATOM 305 CD GLU A 24 0.428 2.153 8.579 1.00 0.00 C ATOM 306 OE1 GLU A 24 0.689 3.176 9.247 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.638 1.514 8.693 1.00 0.00 O ATOM 0 H GLU A 24 3.827 3.550 6.946 1.00 0.00 H new ATOM 0 HA GLU A 24 3.114 1.266 5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.647 3.628 6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.728 2.515 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.174 0.675 7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.422 1.559 8.080 1.00 0.00 H new ATOM 314 N ALA A 25 2.868 1.690 3.208 1.00 0.00 N ATOM 315 CA ALA A 25 2.646 1.872 1.779 1.00 0.00 C ATOM 316 C ALA A 25 1.252 1.403 1.376 1.00 0.00 C ATOM 317 O ALA A 25 0.662 0.543 2.031 1.00 0.00 O ATOM 318 CB ALA A 25 3.706 1.128 0.981 1.00 0.00 C ATOM 0 H ALA A 25 3.258 0.782 3.463 1.00 0.00 H new ATOM 0 HA ALA A 25 2.721 2.937 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.528 1.273 -0.085 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.693 1.513 1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.658 0.065 1.216 1.00 0.00 H new ATOM 324 N SER A 26 0.730 1.973 0.294 1.00 0.00 N ATOM 325 CA SER A 26 -0.597 1.616 -0.193 1.00 0.00 C ATOM 326 C SER A 26 -0.545 1.212 -1.664 1.00 0.00 C ATOM 327 O SER A 26 -1.282 0.330 -2.104 1.00 0.00 O ATOM 328 CB SER A 26 -1.564 2.787 -0.008 1.00 0.00 C ATOM 329 OG SER A 26 -2.208 2.722 1.252 1.00 0.00 O ATOM 0 H SER A 26 1.206 2.684 -0.262 1.00 0.00 H new ATOM 0 HA SER A 26 -0.953 0.765 0.388 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.021 3.728 -0.094 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.310 2.775 -0.802 1.00 0.00 H new ATOM 0 HG SER A 26 -2.819 3.482 1.347 1.00 0.00 H new ATOM 335 N LYS A 27 0.331 1.866 -2.419 1.00 0.00 N ATOM 336 CA LYS A 27 0.482 1.576 -3.840 1.00 0.00 C ATOM 337 C LYS A 27 1.875 1.030 -4.139 1.00 0.00 C ATOM 338 O LYS A 27 2.863 1.468 -3.550 1.00 0.00 O ATOM 339 CB LYS A 27 0.229 2.838 -4.669 1.00 0.00 C ATOM 340 CG LYS A 27 -1.149 3.439 -4.455 1.00 0.00 C ATOM 341 CD LYS A 27 -2.239 2.559 -5.044 1.00 0.00 C ATOM 342 CE LYS A 27 -2.535 2.931 -6.489 1.00 0.00 C ATOM 343 NZ LYS A 27 -1.611 2.251 -7.437 1.00 0.00 N ATOM 0 H LYS A 27 0.947 2.600 -2.071 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.252 0.817 -4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.984 3.584 -4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.352 2.600 -5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.326 3.574 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.191 4.427 -4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.933 1.514 -4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.147 2.655 -4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.564 2.663 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.450 4.011 -6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.154 1.869 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.910 2.934 -7.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.122 1.474 -6.948 1.00 0.00 H new ATOM 357 N ARG A 28 1.945 0.073 -5.058 1.00 0.00 N ATOM 358 CA ARG A 28 3.217 -0.533 -5.435 1.00 0.00 C ATOM 359 C ARG A 28 3.768 0.107 -6.706 1.00 0.00 C ATOM 360 O ARG A 28 3.069 0.855 -7.391 1.00 0.00 O ATOM 361 CB ARG A 28 3.048 -2.039 -5.641 1.00 0.00 C ATOM 362 CG ARG A 28 3.116 -2.841 -4.351 1.00 0.00 C ATOM 363 CD ARG A 28 3.551 -4.275 -4.609 1.00 0.00 C ATOM 364 NE ARG A 28 2.745 -4.913 -5.647 1.00 0.00 N ATOM 365 CZ ARG A 28 2.650 -6.229 -5.798 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.307 -7.043 -4.983 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.896 -6.735 -6.766 1.00 0.00 N ATOM 0 H ARG A 28 1.136 -0.300 -5.555 1.00 0.00 H new ATOM 0 HA ARG A 28 3.927 -0.362 -4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.089 -2.226 -6.125 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.823 -2.394 -6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.815 -2.366 -3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.139 -2.837 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.600 -4.288 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.473 -4.849 -3.686 1.00 0.00 H new ATOM 0 HE ARG A 28 2.227 -4.315 -6.291 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.887 -6.659 -4.237 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.232 -8.053 -5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.389 -6.113 -7.395 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.824 -7.746 -6.881 1.00 0.00 H new ATOM 381 N CYS A 29 5.025 -0.192 -7.016 1.00 0.00 N ATOM 382 CA CYS A 29 5.671 0.353 -8.204 1.00 0.00 C ATOM 383 C CYS A 29 4.869 0.023 -9.459 1.00 0.00 C ATOM 384 O CYS A 29 4.744 -1.141 -9.840 1.00 0.00 O ATOM 385 CB CYS A 29 7.093 -0.197 -8.334 1.00 0.00 C ATOM 386 SG CYS A 29 8.125 0.692 -9.544 1.00 0.00 S ATOM 0 H CYS A 29 5.617 -0.809 -6.460 1.00 0.00 H new ATOM 0 HA CYS A 29 5.716 1.437 -8.098 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.578 -0.156 -7.359 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.040 -1.248 -8.619 1.00 0.00 H new ATOM 0 HG CYS A 29 7.756 1.938 -9.597 1.00 0.00 H new ATOM 391 N SER A 30 4.327 1.055 -10.098 1.00 0.00 N ATOM 392 CA SER A 30 3.534 0.875 -11.308 1.00 0.00 C ATOM 393 C SER A 30 4.413 0.423 -12.471 1.00 0.00 C ATOM 394 O SER A 30 3.926 0.191 -13.577 1.00 0.00 O ATOM 395 CB SER A 30 2.818 2.177 -11.672 1.00 0.00 C ATOM 396 OG SER A 30 1.774 1.942 -12.601 1.00 0.00 O ATOM 0 H SER A 30 4.423 2.025 -9.797 1.00 0.00 H new ATOM 0 HA SER A 30 2.791 0.102 -11.114 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.411 2.636 -10.771 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.533 2.883 -12.094 1.00 0.00 H new ATOM 0 HG SER A 30 2.087 1.326 -13.296 1.00 0.00 H new ATOM 402 N ARG A 31 5.710 0.300 -12.211 1.00 0.00 N ATOM 403 CA ARG A 31 6.658 -0.123 -13.235 1.00 0.00 C ATOM 404 C ARG A 31 6.822 -1.640 -13.230 1.00 0.00 C ATOM 405 O ARG A 31 6.815 -2.280 -14.282 1.00 0.00 O ATOM 406 CB ARG A 31 8.014 0.548 -13.013 1.00 0.00 C ATOM 407 CG ARG A 31 7.949 2.067 -13.008 1.00 0.00 C ATOM 408 CD ARG A 31 9.257 2.682 -13.480 1.00 0.00 C ATOM 409 NE ARG A 31 9.059 4.007 -14.064 1.00 0.00 N ATOM 410 CZ ARG A 31 9.923 4.580 -14.894 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.037 3.948 -15.238 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.672 5.788 -15.384 1.00 0.00 N ATOM 0 H ARG A 31 6.129 0.487 -11.300 1.00 0.00 H new ATOM 0 HA ARG A 31 6.265 0.180 -14.206 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.427 0.207 -12.064 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.702 0.225 -13.794 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.136 2.400 -13.653 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.722 2.419 -12.002 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.947 2.756 -12.640 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.721 2.026 -14.217 1.00 0.00 H new ATOM 0 HE ARG A 31 8.211 4.519 -13.821 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.232 3.019 -14.865 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.698 4.391 -15.876 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.815 6.276 -15.123 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.336 6.228 -16.021 1.00 0.00 H new ATOM 426 N CYS A 32 6.971 -2.210 -12.039 1.00 0.00 N ATOM 427 CA CYS A 32 7.138 -3.651 -11.895 1.00 0.00 C ATOM 428 C CYS A 32 6.136 -4.218 -10.895 1.00 0.00 C ATOM 429 O CYS A 32 5.771 -5.391 -10.965 1.00 0.00 O ATOM 430 CB CYS A 32 8.564 -3.978 -11.447 1.00 0.00 C ATOM 431 SG CYS A 32 9.066 -3.151 -9.903 1.00 0.00 S ATOM 0 H CYS A 32 6.979 -1.695 -11.159 1.00 0.00 H new ATOM 0 HA CYS A 32 6.955 -4.111 -12.866 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.654 -5.056 -11.315 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.256 -3.695 -12.240 1.00 0.00 H new ATOM 0 HG CYS A 32 8.673 -1.912 -9.927 1.00 0.00 H new ATOM 436 N GLN A 33 5.696 -3.377 -9.965 1.00 0.00 N ATOM 437 CA GLN A 33 4.736 -3.795 -8.949 1.00 0.00 C ATOM 438 C GLN A 33 5.361 -4.804 -7.992 1.00 0.00 C ATOM 439 O GLN A 33 4.679 -5.685 -7.472 1.00 0.00 O ATOM 440 CB GLN A 33 3.495 -4.400 -9.609 1.00 0.00 C ATOM 441 CG GLN A 33 2.934 -3.553 -10.740 1.00 0.00 C ATOM 442 CD GLN A 33 3.560 -3.882 -12.081 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.421 -2.995 -12.566 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.273 -4.922 -12.675 1.00 0.00 N flip ATOM 0 H GLN A 33 5.988 -2.402 -9.894 1.00 0.00 H new ATOM 0 HA GLN A 33 4.442 -2.914 -8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.744 -5.388 -9.995 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.723 -4.539 -8.853 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.856 -3.702 -10.800 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.098 -2.499 -10.515 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.606 -5.576 -12.265 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.702 -5.129 -13.577 1.00 0.00 H new ATOM 453 N ASN A 34 6.664 -4.669 -7.765 1.00 0.00 N ATOM 454 CA ASN A 34 7.381 -5.570 -6.871 1.00 0.00 C ATOM 455 C ASN A 34 7.879 -4.828 -5.635 1.00 0.00 C ATOM 456 O ASN A 34 8.471 -5.425 -4.736 1.00 0.00 O ATOM 457 CB ASN A 34 8.560 -6.215 -7.602 1.00 0.00 C ATOM 458 CG ASN A 34 8.130 -7.367 -8.489 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.593 -8.497 -8.327 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.240 -7.086 -9.434 1.00 0.00 N ATOM 0 H ASN A 34 7.244 -3.944 -8.188 1.00 0.00 H new ATOM 0 HA ASN A 34 6.690 -6.350 -6.551 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.064 -5.462 -8.208 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.285 -6.574 -6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.913 -7.821 -10.062 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.883 -6.135 -9.532 1.00 0.00 H new ATOM 467 N GLU A 35 7.635 -3.521 -5.597 1.00 0.00 N ATOM 468 CA GLU A 35 8.059 -2.697 -4.471 1.00 0.00 C ATOM 469 C GLU A 35 6.884 -1.908 -3.902 1.00 0.00 C ATOM 470 O GLU A 35 5.806 -1.864 -4.495 1.00 0.00 O ATOM 471 CB GLU A 35 9.171 -1.738 -4.903 1.00 0.00 C ATOM 472 CG GLU A 35 9.929 -1.122 -3.739 1.00 0.00 C ATOM 473 CD GLU A 35 10.268 -2.134 -2.662 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.590 -3.289 -3.013 1.00 0.00 O ATOM 475 OE2 GLU A 35 10.211 -1.771 -1.469 1.00 0.00 O ATOM 0 H GLU A 35 7.146 -3.011 -6.333 1.00 0.00 H new ATOM 0 HA GLU A 35 8.441 -3.358 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.874 -2.274 -5.541 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.737 -0.940 -5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.849 -0.669 -4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.331 -0.321 -3.304 1.00 0.00 H new ATOM 482 N TRP A 36 7.101 -1.287 -2.748 1.00 0.00 N ATOM 483 CA TRP A 36 6.060 -0.500 -2.097 1.00 0.00 C ATOM 484 C TRP A 36 6.540 0.923 -1.830 1.00 0.00 C ATOM 485 O TRP A 36 7.731 1.157 -1.624 1.00 0.00 O ATOM 486 CB TRP A 36 5.635 -1.163 -0.786 1.00 0.00 C ATOM 487 CG TRP A 36 4.817 -2.403 -0.985 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.245 -3.694 -0.868 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.431 -2.468 -1.337 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.209 -4.558 -1.127 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.085 -3.831 -1.416 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.448 -1.508 -1.591 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.798 -4.254 -1.740 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.172 -1.929 -1.912 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.856 -3.293 -1.984 1.00 0.00 C ATOM 0 H TRP A 36 7.988 -1.313 -2.244 1.00 0.00 H new ATOM 0 HA TRP A 36 5.202 -0.454 -2.767 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.525 -1.412 -0.208 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.061 -0.449 -0.195 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.250 -3.992 -0.610 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.267 -5.576 -1.107 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.682 -0.455 -1.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.553 -5.304 -1.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.405 -1.195 -2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.151 -3.591 -2.237 1.00 0.00 H new ATOM 506 N TYR A 37 5.607 1.868 -1.834 1.00 0.00 N ATOM 507 CA TYR A 37 5.936 3.268 -1.595 1.00 0.00 C ATOM 508 C TYR A 37 4.720 4.033 -1.081 1.00 0.00 C ATOM 509 O TYR A 37 3.675 4.071 -1.731 1.00 0.00 O ATOM 510 CB TYR A 37 6.457 3.918 -2.877 1.00 0.00 C ATOM 511 CG TYR A 37 7.758 3.326 -3.371 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.977 3.755 -2.859 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.768 2.340 -4.350 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.168 3.217 -3.308 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.955 1.797 -4.803 1.00 0.00 C ATOM 516 CZ TYR A 37 10.152 2.238 -4.279 1.00 0.00 C ATOM 517 OH TYR A 37 11.336 1.700 -4.729 1.00 0.00 O ATOM 0 H TYR A 37 4.616 1.690 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 37 6.716 3.307 -0.834 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.703 3.818 -3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.596 4.985 -2.703 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.994 4.521 -2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.833 1.992 -4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.107 3.562 -2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.945 1.031 -5.564 1.00 0.00 H new ATOM 0 HH TYR A 37 12.057 1.928 -4.106 1.00 0.00 H new ATOM 527 N CYS A 38 4.865 4.643 0.091 1.00 0.00 N ATOM 528 CA CYS A 38 3.781 5.408 0.695 1.00 0.00 C ATOM 529 C CYS A 38 3.338 6.542 -0.225 1.00 0.00 C ATOM 530 O CYS A 38 2.158 6.894 -0.270 1.00 0.00 O ATOM 531 CB CYS A 38 4.220 5.975 2.046 1.00 0.00 C ATOM 532 SG CYS A 38 5.346 7.402 1.924 1.00 0.00 S ATOM 0 H CYS A 38 5.723 4.622 0.641 1.00 0.00 H new ATOM 0 HA CYS A 38 2.936 4.736 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.335 6.272 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.711 5.187 2.617 1.00 0.00 H new ATOM 0 HG CYS A 38 6.400 7.187 2.654 1.00 0.00 H new ATOM 537 N CYS A 39 4.290 7.109 -0.957 1.00 0.00 N ATOM 538 CA CYS A 39 3.999 8.204 -1.876 1.00 0.00 C ATOM 539 C CYS A 39 4.788 8.050 -3.172 1.00 0.00 C ATOM 540 O CYS A 39 5.659 7.187 -3.282 1.00 0.00 O ATOM 541 CB CYS A 39 4.326 9.547 -1.222 1.00 0.00 C ATOM 542 SG CYS A 39 3.052 10.144 -0.086 1.00 0.00 S ATOM 0 H CYS A 39 5.270 6.829 -0.932 1.00 0.00 H new ATOM 0 HA CYS A 39 2.936 8.173 -2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.267 9.455 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.479 10.292 -2.003 1.00 0.00 H new ATOM 0 HG CYS A 39 2.271 9.159 0.246 1.00 0.00 H new ATOM 548 N ARG A 40 4.476 8.892 -4.152 1.00 0.00 N ATOM 549 CA ARG A 40 5.154 8.848 -5.442 1.00 0.00 C ATOM 550 C ARG A 40 6.598 9.324 -5.314 1.00 0.00 C ATOM 551 O ARG A 40 7.520 8.677 -5.809 1.00 0.00 O ATOM 552 CB ARG A 40 4.409 9.710 -6.463 1.00 0.00 C ATOM 553 CG ARG A 40 5.118 9.815 -7.804 1.00 0.00 C ATOM 554 CD ARG A 40 4.764 8.649 -8.714 1.00 0.00 C ATOM 555 NE ARG A 40 5.176 8.888 -10.094 1.00 0.00 N ATOM 556 CZ ARG A 40 5.276 7.929 -11.008 1.00 0.00 C ATOM 557 NH1 ARG A 40 4.995 6.673 -10.689 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.658 8.225 -12.244 1.00 0.00 N ATOM 0 H ARG A 40 3.758 9.613 -4.077 1.00 0.00 H new ATOM 0 HA ARG A 40 5.160 7.814 -5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.414 9.294 -6.619 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.276 10.711 -6.053 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.845 10.752 -8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.196 9.840 -7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.243 7.742 -8.344 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.688 8.477 -8.681 1.00 0.00 H new ATOM 0 HE ARG A 40 5.399 9.844 -10.372 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.701 6.441 -9.740 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.073 5.939 -11.393 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.875 9.190 -12.493 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.734 7.488 -12.945 1.00 0.00 H new ATOM 572 N GLU A 41 6.784 10.460 -4.648 1.00 0.00 N ATOM 573 CA GLU A 41 8.116 11.023 -4.457 1.00 0.00 C ATOM 574 C GLU A 41 9.096 9.953 -3.987 1.00 0.00 C ATOM 575 O GLU A 41 10.159 9.763 -4.580 1.00 0.00 O ATOM 576 CB GLU A 41 8.068 12.168 -3.444 1.00 0.00 C ATOM 577 CG GLU A 41 8.982 13.331 -3.797 1.00 0.00 C ATOM 578 CD GLU A 41 8.937 14.441 -2.765 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.975 15.237 -2.791 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.864 14.514 -1.932 1.00 0.00 O ATOM 0 H GLU A 41 6.030 11.008 -4.232 1.00 0.00 H new ATOM 0 HA GLU A 41 8.461 11.410 -5.416 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.043 12.532 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.344 11.785 -2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.006 12.968 -3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.695 13.732 -4.769 1.00 0.00 H new ATOM 587 N CYS A 42 8.733 9.255 -2.915 1.00 0.00 N ATOM 588 CA CYS A 42 9.579 8.205 -2.363 1.00 0.00 C ATOM 589 C CYS A 42 9.988 7.210 -3.445 1.00 0.00 C ATOM 590 O CYS A 42 11.168 6.893 -3.596 1.00 0.00 O ATOM 591 CB CYS A 42 8.850 7.475 -1.233 1.00 0.00 C ATOM 592 SG CYS A 42 8.913 8.336 0.371 1.00 0.00 S ATOM 0 H CYS A 42 7.858 9.399 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 42 10.480 8.671 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.807 7.336 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.284 6.482 -1.117 1.00 0.00 H new ATOM 0 HG CYS A 42 10.119 8.772 0.582 1.00 0.00 H new ATOM 597 N GLN A 43 9.005 6.722 -4.195 1.00 0.00 N ATOM 598 CA GLN A 43 9.263 5.763 -5.262 1.00 0.00 C ATOM 599 C GLN A 43 10.231 6.341 -6.290 1.00 0.00 C ATOM 600 O GLN A 43 10.740 5.622 -7.150 1.00 0.00 O ATOM 601 CB GLN A 43 7.954 5.364 -5.945 1.00 0.00 C ATOM 602 CG GLN A 43 8.136 4.356 -7.068 1.00 0.00 C ATOM 603 CD GLN A 43 6.838 4.036 -7.782 1.00 0.00 C ATOM 604 OE1 GLN A 43 6.941 3.401 -8.944 1.00 0.00 O flip ATOM 605 NE2 GLN A 43 5.753 4.356 -7.294 1.00 0.00 N flip ATOM 0 H GLN A 43 8.023 6.975 -4.083 1.00 0.00 H new ATOM 0 HA GLN A 43 9.718 4.877 -4.819 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.278 4.946 -5.199 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.475 6.258 -6.345 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.855 4.746 -7.788 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.558 3.437 -6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.720 4.843 -6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.887 4.134 -7.786 1.00 0.00 H new ATOM 614 N VAL A 44 10.479 7.643 -6.196 1.00 0.00 N ATOM 615 CA VAL A 44 11.387 8.317 -7.117 1.00 0.00 C ATOM 616 C VAL A 44 12.743 8.567 -6.468 1.00 0.00 C ATOM 617 O VAL A 44 13.773 8.583 -7.142 1.00 0.00 O ATOM 618 CB VAL A 44 10.804 9.659 -7.597 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.684 10.268 -8.678 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.380 9.472 -8.100 1.00 0.00 C ATOM 0 H VAL A 44 10.064 8.253 -5.491 1.00 0.00 H new ATOM 0 HA VAL A 44 11.515 7.657 -7.975 1.00 0.00 H new ATOM 0 HB VAL A 44 10.779 10.347 -6.752 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.256 11.216 -9.005 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.684 10.440 -8.279 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.744 9.586 -9.526 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.984 10.430 -8.435 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.377 8.767 -8.932 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.757 9.084 -7.294 1.00 0.00 H new ATOM 630 N LYS A 45 12.737 8.762 -5.154 1.00 0.00 N ATOM 631 CA LYS A 45 13.967 9.010 -4.411 1.00 0.00 C ATOM 632 C LYS A 45 14.805 7.740 -4.307 1.00 0.00 C ATOM 633 O LYS A 45 16.006 7.753 -4.581 1.00 0.00 O ATOM 634 CB LYS A 45 13.644 9.536 -3.010 1.00 0.00 C ATOM 635 CG LYS A 45 12.942 10.883 -3.013 1.00 0.00 C ATOM 636 CD LYS A 45 12.803 11.443 -1.608 1.00 0.00 C ATOM 637 CE LYS A 45 11.869 12.643 -1.575 1.00 0.00 C ATOM 638 NZ LYS A 45 12.583 13.910 -1.896 1.00 0.00 N ATOM 0 H LYS A 45 11.893 8.753 -4.581 1.00 0.00 H new ATOM 0 HA LYS A 45 14.543 9.762 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.016 8.810 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.569 9.619 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.502 11.585 -3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.955 10.779 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.424 10.668 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.784 11.734 -1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.058 12.492 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.414 12.722 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.891 14.674 -2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.223 14.156 -1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.135 13.786 -2.769 1.00 0.00 H new ATOM 652 N HIS A 46 14.165 6.644 -3.912 1.00 0.00 N ATOM 653 CA HIS A 46 14.853 5.365 -3.775 1.00 0.00 C ATOM 654 C HIS A 46 15.098 4.731 -5.140 1.00 0.00 C ATOM 655 O HIS A 46 15.819 3.739 -5.254 1.00 0.00 O ATOM 656 CB HIS A 46 14.037 4.415 -2.897 1.00 0.00 C ATOM 657 CG HIS A 46 14.656 3.060 -2.745 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.153 1.930 -3.356 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.744 2.657 -2.049 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.904 0.890 -3.039 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.876 1.304 -2.247 1.00 0.00 N ATOM 0 H HIS A 46 13.172 6.616 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 46 15.817 5.548 -3.301 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.913 4.862 -1.910 1.00 0.00 H new ATOM 0 HB3 HIS A 46 13.040 4.304 -3.324 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.389 3.283 -1.449 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.749 -0.126 -3.371 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.606 0.715 -1.847 1.00 0.00 H new ATOM 669 N TRP A 47 14.494 5.309 -6.172 1.00 0.00 N ATOM 670 CA TRP A 47 14.647 4.799 -7.530 1.00 0.00 C ATOM 671 C TRP A 47 16.094 4.406 -7.805 1.00 0.00 C ATOM 672 O TRP A 47 16.388 3.245 -8.086 1.00 0.00 O ATOM 673 CB TRP A 47 14.189 5.848 -8.545 1.00 0.00 C ATOM 674 CG TRP A 47 14.252 5.369 -9.964 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.100 5.809 -10.941 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.434 4.360 -10.565 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.857 5.134 -12.113 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.841 4.239 -11.908 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.398 3.545 -10.099 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.246 3.337 -12.787 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.810 2.651 -10.973 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.235 2.552 -12.304 1.00 0.00 C ATOM 0 H TRP A 47 13.894 6.130 -6.095 1.00 0.00 H new ATOM 0 HA TRP A 47 14.024 3.910 -7.630 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.166 6.144 -8.314 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.809 6.738 -8.442 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.851 6.575 -10.811 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.353 5.276 -12.993 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.063 3.613 -9.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.571 3.260 -13.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.008 2.017 -10.624 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.755 1.842 -12.962 1.00 0.00 H new ATOM 693 N GLU A 48 16.994 5.381 -7.721 1.00 0.00 N ATOM 694 CA GLU A 48 18.411 5.135 -7.962 1.00 0.00 C ATOM 695 C GLU A 48 18.820 3.760 -7.442 1.00 0.00 C ATOM 696 O GLU A 48 19.725 3.123 -7.983 1.00 0.00 O ATOM 697 CB GLU A 48 19.260 6.218 -7.293 1.00 0.00 C ATOM 698 CG GLU A 48 20.749 6.076 -7.562 1.00 0.00 C ATOM 699 CD GLU A 48 21.571 7.147 -6.871 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.593 8.292 -7.368 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.193 6.839 -5.833 1.00 0.00 O ATOM 0 H GLU A 48 16.767 6.348 -7.488 1.00 0.00 H new ATOM 0 HA GLU A 48 18.581 5.163 -9.038 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.928 7.196 -7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.089 6.189 -6.217 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.083 5.094 -7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.927 6.124 -8.636 1.00 0.00 H new ATOM 708 N LYS A 49 18.147 3.307 -6.389 1.00 0.00 N ATOM 709 CA LYS A 49 18.438 2.008 -5.796 1.00 0.00 C ATOM 710 C LYS A 49 17.459 0.950 -6.295 1.00 0.00 C ATOM 711 O LYS A 49 17.842 -0.191 -6.554 1.00 0.00 O ATOM 712 CB LYS A 49 18.376 2.096 -4.269 1.00 0.00 C ATOM 713 CG LYS A 49 19.285 3.163 -3.684 1.00 0.00 C ATOM 714 CD LYS A 49 18.785 3.641 -2.331 1.00 0.00 C ATOM 715 CE LYS A 49 19.928 4.135 -1.457 1.00 0.00 C ATOM 716 NZ LYS A 49 20.681 3.009 -0.839 1.00 0.00 N ATOM 0 H LYS A 49 17.396 3.821 -5.929 1.00 0.00 H new ATOM 0 HA LYS A 49 19.444 1.717 -6.097 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.349 2.300 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.647 1.128 -3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.294 2.765 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.344 4.008 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.061 4.443 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.265 2.827 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.608 4.741 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.533 4.781 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.451 3.387 -0.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 20.038 2.445 -0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 21.080 2.406 -1.587 1.00 0.00 H new ATOM 730 N HIS A 50 16.195 1.337 -6.429 1.00 0.00 N ATOM 731 CA HIS A 50 15.161 0.422 -6.899 1.00 0.00 C ATOM 732 C HIS A 50 15.402 0.031 -8.354 1.00 0.00 C ATOM 733 O HIS A 50 15.517 -1.149 -8.680 1.00 0.00 O ATOM 734 CB HIS A 50 13.779 1.060 -6.753 1.00 0.00 C ATOM 735 CG HIS A 50 12.659 0.173 -7.201 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.473 -1.106 -6.721 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.661 0.388 -8.090 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.411 -1.640 -7.296 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.900 -0.754 -8.131 1.00 0.00 N ATOM 0 H HIS A 50 15.862 2.278 -6.219 1.00 0.00 H new ATOM 0 HA HIS A 50 15.203 -0.479 -6.287 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.622 1.331 -5.709 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.752 1.985 -7.330 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.494 1.290 -8.661 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.026 -2.633 -7.114 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.074 -0.895 -8.712 1.00 0.00 H new ATOM 747 N GLY A 51 15.477 1.033 -9.226 1.00 0.00 N ATOM 748 CA GLY A 51 15.703 0.773 -10.636 1.00 0.00 C ATOM 749 C GLY A 51 16.579 -0.442 -10.869 1.00 0.00 C ATOM 750 O GLY A 51 16.395 -1.172 -11.843 1.00 0.00 O ATOM 0 H GLY A 51 15.385 2.019 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.744 0.626 -11.133 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.169 1.646 -11.093 1.00 0.00 H new ATOM 754 N LYS A 52 17.537 -0.659 -9.974 1.00 0.00 N ATOM 755 CA LYS A 52 18.446 -1.793 -10.085 1.00 0.00 C ATOM 756 C LYS A 52 17.677 -3.082 -10.356 1.00 0.00 C ATOM 757 O LYS A 52 17.946 -3.786 -11.330 1.00 0.00 O ATOM 758 CB LYS A 52 19.272 -1.939 -8.805 1.00 0.00 C ATOM 759 CG LYS A 52 20.188 -0.758 -8.535 1.00 0.00 C ATOM 760 CD LYS A 52 21.358 -1.152 -7.648 1.00 0.00 C ATOM 761 CE LYS A 52 20.944 -1.240 -6.187 1.00 0.00 C ATOM 762 NZ LYS A 52 22.076 -0.932 -5.270 1.00 0.00 N ATOM 0 H LYS A 52 17.704 -0.063 -9.163 1.00 0.00 H new ATOM 0 HA LYS A 52 19.117 -1.608 -10.924 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.596 -2.065 -7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.873 -2.846 -8.871 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.563 -0.363 -9.479 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.621 0.042 -8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.755 -2.113 -7.973 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.160 -0.422 -7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 52 20.125 -0.545 -5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 52 20.568 -2.241 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 21.753 -1.003 -4.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.848 -1.610 -5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.419 0.033 -5.454 1.00 0.00 H new ATOM 776 N THR A 53 16.716 -3.387 -9.488 1.00 0.00 N ATOM 777 CA THR A 53 15.908 -4.591 -9.634 1.00 0.00 C ATOM 778 C THR A 53 14.585 -4.284 -10.327 1.00 0.00 C ATOM 779 O THR A 53 13.881 -5.191 -10.772 1.00 0.00 O ATOM 780 CB THR A 53 15.620 -5.243 -8.269 1.00 0.00 C ATOM 781 OG1 THR A 53 14.708 -4.431 -7.520 1.00 0.00 O ATOM 782 CG2 THR A 53 16.906 -5.432 -7.477 1.00 0.00 C ATOM 0 H THR A 53 16.479 -2.816 -8.677 1.00 0.00 H new ATOM 0 HA THR A 53 16.483 -5.286 -10.246 1.00 0.00 H new ATOM 0 HB THR A 53 15.173 -6.221 -8.446 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.529 -4.854 -6.654 1.00 0.00 H new ATOM 0 HG21 THR A 53 16.677 -5.894 -6.517 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.586 -6.074 -8.036 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.376 -4.463 -7.310 1.00 0.00 H new ATOM 790 N CYS A 54 14.253 -3.001 -10.417 1.00 0.00 N ATOM 791 CA CYS A 54 13.015 -2.574 -11.056 1.00 0.00 C ATOM 792 C CYS A 54 12.833 -3.264 -12.405 1.00 0.00 C ATOM 793 O CYS A 54 13.761 -3.880 -12.929 1.00 0.00 O ATOM 794 CB CYS A 54 13.010 -1.055 -11.243 1.00 0.00 C ATOM 795 SG CYS A 54 11.371 -0.359 -11.629 1.00 0.00 S ATOM 0 H CYS A 54 14.825 -2.238 -10.055 1.00 0.00 H new ATOM 0 HA CYS A 54 12.185 -2.856 -10.408 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.387 -0.586 -10.334 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.701 -0.796 -12.045 1.00 0.00 H new ATOM 0 HG CYS A 54 11.462 0.934 -11.734 1.00 0.00 H new