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= -0.0819 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -162:sc= 0.553 (180deg=0.35) USER MOD Set 2.1: A 18 CYS SG : rot -167:sc= -1.23 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -1.54! USER MOD Set 2.3: A 38 CYS SG : rot -126:sc= 0.852 USER MOD Set 2.4: A 39 CYS SG : rot 14:sc= 0.0127 USER MOD Set 2.5: A 42 CYS SG : rot -48:sc= 1.47 USER MOD Set 3.1: A 29 CYS SG : rot 110:sc= -2.07 USER MOD Set 3.2: A 32 CYS SG : rot -43:sc= 0.099 USER MOD Set 3.3: A 37 TYR OH : rot 24:sc= 1.23 USER MOD Set 3.4: A 43 GLN : amide:sc= -0.912 K(o=-6.5,f=-4.9) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -2.75! C(o=-6.5!,f=-14!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.42! K(o=-6.5!,f=-7) USER MOD Set 3.7: A 54 CYS SG : rot 171:sc= -0.706 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 -44:sc= 0.00813 USER MOD Single : A 33 GLN : amide:sc= -9.1! C(o=-9.1!,f=-5.6!) USER MOD Single : A 34 ASN : amide:sc= 0.855 K(o=0.85,f=-0.12) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= -0.138 (180deg=-0.197) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.244 -4.443 6.175 1.00 0.00 N ATOM 166 CA ARG A 15 0.101 -3.388 5.230 1.00 0.00 C ATOM 167 C ARG A 15 1.594 -3.408 4.915 1.00 0.00 C ATOM 168 O ARG A 15 2.426 -3.746 5.756 1.00 0.00 O ATOM 169 CB ARG A 15 -0.294 -2.021 5.793 1.00 0.00 C ATOM 170 CG ARG A 15 -0.343 -1.979 7.311 1.00 0.00 C ATOM 171 CD ARG A 15 1.052 -1.900 7.911 1.00 0.00 C ATOM 172 NE ARG A 15 1.016 -1.734 9.362 1.00 0.00 N ATOM 173 CZ ARG A 15 0.849 -2.741 10.213 1.00 0.00 C ATOM 174 NH1 ARG A 15 0.704 -3.978 9.760 1.00 0.00 N ATOM 175 NH2 ARG A 15 0.827 -2.510 11.519 1.00 0.00 N ATOM 0 HA ARG A 15 -0.450 -3.566 4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.416 -1.273 5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.272 -1.744 5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.928 -1.118 7.634 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.851 -2.868 7.685 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.605 -2.806 7.664 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.592 -1.065 7.464 1.00 0.00 H new ATOM 0 HE ARG A 15 1.125 -0.794 9.743 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.720 -4.159 8.756 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.576 -4.749 10.415 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.938 -1.559 11.871 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.699 -3.283 12.172 1.00 0.00 H new ATOM 189 N PRO A 16 1.942 -3.037 3.674 1.00 0.00 N ATOM 190 CA PRO A 16 3.335 -3.004 3.219 1.00 0.00 C ATOM 191 C PRO A 16 4.135 -1.888 3.882 1.00 0.00 C ATOM 192 O PRO A 16 3.716 -1.330 4.896 1.00 0.00 O ATOM 193 CB PRO A 16 3.210 -2.751 1.714 1.00 0.00 C ATOM 194 CG PRO A 16 1.901 -2.059 1.553 1.00 0.00 C ATOM 195 CD PRO A 16 1.002 -2.621 2.619 1.00 0.00 C ATOM 0 HA PRO A 16 3.867 -3.922 3.468 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.031 -2.135 1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.236 -3.685 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.013 -0.981 1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.486 -2.234 0.560 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.295 -1.875 2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.416 -3.462 2.248 1.00 0.00 H new ATOM 203 N ARG A 17 5.287 -1.567 3.302 1.00 0.00 N ATOM 204 CA ARG A 17 6.145 -0.517 3.838 1.00 0.00 C ATOM 205 C ARG A 17 6.950 0.148 2.725 1.00 0.00 C ATOM 206 O ARG A 17 7.444 -0.521 1.816 1.00 0.00 O ATOM 207 CB ARG A 17 7.092 -1.093 4.893 1.00 0.00 C ATOM 208 CG ARG A 17 7.497 -0.089 5.960 1.00 0.00 C ATOM 209 CD ARG A 17 6.301 0.362 6.784 1.00 0.00 C ATOM 210 NE ARG A 17 6.680 0.721 8.148 1.00 0.00 N ATOM 211 CZ ARG A 17 5.803 0.942 9.120 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.503 0.842 8.880 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.225 1.264 10.336 1.00 0.00 N ATOM 0 H ARG A 17 5.647 -2.019 2.461 1.00 0.00 H new ATOM 0 HA ARG A 17 5.509 0.236 4.303 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.613 -1.947 5.372 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.989 -1.467 4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.244 -0.535 6.616 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.963 0.777 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.830 1.219 6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.559 -0.436 6.812 1.00 0.00 H new ATOM 0 HE ARG A 17 7.673 0.807 8.366 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.174 0.595 7.947 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.832 1.012 9.629 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.224 1.342 10.525 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.550 1.434 11.082 1.00 0.00 H new ATOM 227 N CYS A 18 7.078 1.468 2.802 1.00 0.00 N ATOM 228 CA CYS A 18 7.821 2.225 1.802 1.00 0.00 C ATOM 229 C CYS A 18 9.259 1.724 1.700 1.00 0.00 C ATOM 230 O CYS A 18 9.747 1.019 2.583 1.00 0.00 O ATOM 231 CB CYS A 18 7.812 3.715 2.149 1.00 0.00 C ATOM 232 SG CYS A 18 8.158 4.809 0.734 1.00 0.00 S ATOM 0 H CYS A 18 6.676 2.036 3.548 1.00 0.00 H new ATOM 0 HA CYS A 18 7.334 2.081 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.839 3.974 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.552 3.900 2.928 1.00 0.00 H new ATOM 0 HG CYS A 18 8.405 6.011 1.165 1.00 0.00 H new ATOM 237 N ALA A 19 9.933 2.094 0.615 1.00 0.00 N ATOM 238 CA ALA A 19 11.315 1.686 0.398 1.00 0.00 C ATOM 239 C ALA A 19 12.266 2.869 0.542 1.00 0.00 C ATOM 240 O ALA A 19 13.473 2.736 0.335 1.00 0.00 O ATOM 241 CB ALA A 19 11.467 1.047 -0.974 1.00 0.00 C ATOM 0 H ALA A 19 9.544 2.676 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 19 11.575 0.951 1.160 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.504 0.747 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.823 0.170 -1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.183 1.765 -1.743 1.00 0.00 H new ATOM 247 N TYR A 20 11.716 4.025 0.895 1.00 0.00 N ATOM 248 CA TYR A 20 12.516 5.232 1.062 1.00 0.00 C ATOM 249 C TYR A 20 12.373 5.789 2.476 1.00 0.00 C ATOM 250 O TYR A 20 13.339 6.274 3.066 1.00 0.00 O ATOM 251 CB TYR A 20 12.098 6.292 0.041 1.00 0.00 C ATOM 252 CG TYR A 20 12.653 7.667 0.334 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.067 8.484 1.293 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.763 8.150 -0.348 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.570 9.742 1.564 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.274 9.406 -0.083 1.00 0.00 C ATOM 257 CZ TYR A 20 13.674 10.198 0.873 1.00 0.00 C ATOM 258 OH TYR A 20 14.178 11.450 1.141 1.00 0.00 O ATOM 0 H TYR A 20 10.719 4.152 1.071 1.00 0.00 H new ATOM 0 HA TYR A 20 13.561 4.970 0.897 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.428 5.980 -0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.010 6.347 0.012 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.203 8.130 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.235 7.533 -1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.102 10.365 2.312 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.138 9.765 -0.622 1.00 0.00 H new ATOM 0 HH TYR A 20 14.956 11.618 0.570 1.00 0.00 H new ATOM 268 N CYS A 21 11.160 5.714 3.014 1.00 0.00 N ATOM 269 CA CYS A 21 10.888 6.209 4.358 1.00 0.00 C ATOM 270 C CYS A 21 10.406 5.081 5.266 1.00 0.00 C ATOM 271 O CYS A 21 10.274 5.258 6.477 1.00 0.00 O ATOM 272 CB CYS A 21 9.840 7.323 4.311 1.00 0.00 C ATOM 273 SG CYS A 21 8.150 6.741 3.959 1.00 0.00 S ATOM 0 H CYS A 21 10.350 5.315 2.540 1.00 0.00 H new ATOM 0 HA CYS A 21 11.816 6.609 4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.840 7.848 5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.129 8.047 3.549 1.00 0.00 H new ATOM 0 HG CYS A 21 7.293 7.637 4.348 1.00 0.00 H new ATOM 278 N SER A 22 10.145 3.921 4.671 1.00 0.00 N ATOM 279 CA SER A 22 9.675 2.764 5.425 1.00 0.00 C ATOM 280 C SER A 22 8.364 3.078 6.140 1.00 0.00 C ATOM 281 O SER A 22 8.186 2.740 7.309 1.00 0.00 O ATOM 282 CB SER A 22 10.732 2.328 6.442 1.00 0.00 C ATOM 283 OG SER A 22 11.975 2.077 5.810 1.00 0.00 O ATOM 0 H SER A 22 10.251 3.757 3.670 1.00 0.00 H new ATOM 0 HA SER A 22 9.500 1.950 4.722 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.855 3.103 7.198 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.395 1.429 6.959 1.00 0.00 H new ATOM 0 HG SER A 22 12.634 1.802 6.481 1.00 0.00 H new ATOM 289 N ALA A 23 7.450 3.729 5.427 1.00 0.00 N ATOM 290 CA ALA A 23 6.155 4.087 5.991 1.00 0.00 C ATOM 291 C ALA A 23 5.032 3.286 5.341 1.00 0.00 C ATOM 292 O ALA A 23 5.177 2.792 4.223 1.00 0.00 O ATOM 293 CB ALA A 23 5.903 5.579 5.829 1.00 0.00 C ATOM 0 H ALA A 23 7.583 4.019 4.458 1.00 0.00 H new ATOM 0 HA ALA A 23 6.170 3.845 7.054 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.932 5.832 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.683 6.138 6.346 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.913 5.837 4.770 1.00 0.00 H new ATOM 299 N GLU A 24 3.914 3.161 6.049 1.00 0.00 N ATOM 300 CA GLU A 24 2.767 2.417 5.539 1.00 0.00 C ATOM 301 C GLU A 24 2.514 2.746 4.071 1.00 0.00 C ATOM 302 O GLU A 24 2.097 3.855 3.735 1.00 0.00 O ATOM 303 CB GLU A 24 1.519 2.732 6.366 1.00 0.00 C ATOM 304 CG GLU A 24 1.313 1.789 7.540 1.00 0.00 C ATOM 305 CD GLU A 24 0.319 2.326 8.552 1.00 0.00 C ATOM 306 OE1 GLU A 24 0.315 3.553 8.785 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.454 1.520 9.111 1.00 0.00 O ATOM 0 H GLU A 24 3.778 3.564 6.976 1.00 0.00 H new ATOM 0 HA GLU A 24 2.990 1.353 5.621 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.589 3.754 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.644 2.689 5.718 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.964 0.825 7.170 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.269 1.614 8.033 1.00 0.00 H new ATOM 314 N ALA A 25 2.770 1.775 3.201 1.00 0.00 N ATOM 315 CA ALA A 25 2.569 1.960 1.769 1.00 0.00 C ATOM 316 C ALA A 25 1.168 1.528 1.351 1.00 0.00 C ATOM 317 O ALA A 25 0.524 0.732 2.034 1.00 0.00 O ATOM 318 CB ALA A 25 3.618 1.187 0.984 1.00 0.00 C ATOM 0 H ALA A 25 3.117 0.852 3.463 1.00 0.00 H new ATOM 0 HA ALA A 25 2.675 3.022 1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.455 1.335 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.611 1.546 1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.540 0.126 1.220 1.00 0.00 H new ATOM 324 N SER A 26 0.701 2.058 0.224 1.00 0.00 N ATOM 325 CA SER A 26 -0.626 1.730 -0.282 1.00 0.00 C ATOM 326 C SER A 26 -0.562 1.326 -1.752 1.00 0.00 C ATOM 327 O SER A 26 -1.336 0.487 -2.212 1.00 0.00 O ATOM 328 CB SER A 26 -1.570 2.921 -0.110 1.00 0.00 C ATOM 329 OG SER A 26 -2.140 2.936 1.187 1.00 0.00 O ATOM 0 H SER A 26 1.222 2.716 -0.355 1.00 0.00 H new ATOM 0 HA SER A 26 -1.008 0.887 0.293 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.025 3.849 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.361 2.873 -0.858 1.00 0.00 H new ATOM 0 HG SER A 26 -2.738 3.708 1.273 1.00 0.00 H new ATOM 335 N LYS A 27 0.368 1.929 -2.485 1.00 0.00 N ATOM 336 CA LYS A 27 0.536 1.634 -3.903 1.00 0.00 C ATOM 337 C LYS A 27 1.932 1.086 -4.182 1.00 0.00 C ATOM 338 O LYS A 27 2.919 1.559 -3.618 1.00 0.00 O ATOM 339 CB LYS A 27 0.294 2.892 -4.739 1.00 0.00 C ATOM 340 CG LYS A 27 -0.998 3.612 -4.394 1.00 0.00 C ATOM 341 CD LYS A 27 -2.205 2.706 -4.569 1.00 0.00 C ATOM 342 CE LYS A 27 -3.445 3.498 -4.955 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.661 2.640 -4.995 1.00 0.00 N ATOM 0 H LYS A 27 1.017 2.626 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.196 0.875 -4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.130 3.577 -4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.278 2.619 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.954 3.966 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.107 4.491 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.994 1.961 -5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.392 2.164 -3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.595 4.308 -4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.293 3.958 -5.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.484 3.217 -5.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.528 1.882 -5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.821 2.221 -4.057 1.00 0.00 H new ATOM 357 N ARG A 28 2.007 0.088 -5.057 1.00 0.00 N ATOM 358 CA ARG A 28 3.283 -0.523 -5.411 1.00 0.00 C ATOM 359 C ARG A 28 3.815 0.049 -6.722 1.00 0.00 C ATOM 360 O ARG A 28 3.088 0.712 -7.462 1.00 0.00 O ATOM 361 CB ARG A 28 3.130 -2.040 -5.529 1.00 0.00 C ATOM 362 CG ARG A 28 3.127 -2.759 -4.189 1.00 0.00 C ATOM 363 CD ARG A 28 3.330 -4.256 -4.360 1.00 0.00 C ATOM 364 NE ARG A 28 2.061 -4.970 -4.477 1.00 0.00 N ATOM 365 CZ ARG A 28 1.367 -5.055 -5.606 1.00 0.00 C ATOM 366 NH1 ARG A 28 1.816 -4.473 -6.709 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.220 -5.723 -5.633 1.00 0.00 N ATOM 0 H ARG A 28 1.200 -0.314 -5.533 1.00 0.00 H new ATOM 0 HA ARG A 28 3.998 -0.297 -4.620 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.201 -2.263 -6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.943 -2.432 -6.140 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.916 -2.354 -3.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.182 -2.575 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.933 -4.441 -5.249 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.888 -4.646 -3.509 1.00 0.00 H new ATOM 0 HE ARG A 28 1.687 -5.428 -3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.696 -3.958 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.281 -4.540 -7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.129 -6.172 -4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.312 -5.788 -6.501 1.00 0.00 H new ATOM 381 N CYS A 29 5.087 -0.211 -7.002 1.00 0.00 N ATOM 382 CA CYS A 29 5.718 0.278 -8.222 1.00 0.00 C ATOM 383 C CYS A 29 4.911 -0.129 -9.452 1.00 0.00 C ATOM 384 O CYS A 29 4.807 -1.313 -9.775 1.00 0.00 O ATOM 385 CB CYS A 29 7.145 -0.260 -8.334 1.00 0.00 C ATOM 386 SG CYS A 29 8.172 0.607 -9.563 1.00 0.00 S ATOM 0 H CYS A 29 5.702 -0.758 -6.400 1.00 0.00 H new ATOM 0 HA CYS A 29 5.750 1.366 -8.174 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.626 -0.189 -7.359 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.104 -1.318 -8.592 1.00 0.00 H new ATOM 0 HG CYS A 29 9.082 1.307 -8.952 1.00 0.00 H new ATOM 391 N SER A 30 4.343 0.860 -10.134 1.00 0.00 N ATOM 392 CA SER A 30 3.543 0.605 -11.326 1.00 0.00 C ATOM 393 C SER A 30 4.422 0.131 -12.479 1.00 0.00 C ATOM 394 O SER A 30 3.932 -0.149 -13.573 1.00 0.00 O ATOM 395 CB SER A 30 2.782 1.868 -11.735 1.00 0.00 C ATOM 396 OG SER A 30 1.626 1.546 -12.488 1.00 0.00 O ATOM 0 H SER A 30 4.422 1.845 -9.882 1.00 0.00 H new ATOM 0 HA SER A 30 2.827 -0.182 -11.091 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.495 2.428 -10.845 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.434 2.515 -12.322 1.00 0.00 H new ATOM 0 HG SER A 30 1.848 0.859 -13.150 1.00 0.00 H new ATOM 402 N ARG A 31 5.724 0.045 -12.226 1.00 0.00 N ATOM 403 CA ARG A 31 6.672 -0.394 -13.242 1.00 0.00 C ATOM 404 C ARG A 31 6.871 -1.906 -13.184 1.00 0.00 C ATOM 405 O ARG A 31 6.829 -2.588 -14.208 1.00 0.00 O ATOM 406 CB ARG A 31 8.015 0.316 -13.057 1.00 0.00 C ATOM 407 CG ARG A 31 7.930 1.826 -13.200 1.00 0.00 C ATOM 408 CD ARG A 31 8.988 2.526 -12.361 1.00 0.00 C ATOM 409 NE ARG A 31 9.302 3.857 -12.873 1.00 0.00 N ATOM 410 CZ ARG A 31 8.594 4.942 -12.581 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.538 4.854 -11.784 1.00 0.00 N ATOM 412 NH2 ARG A 31 8.942 6.119 -13.086 1.00 0.00 N ATOM 0 H ARG A 31 6.146 0.274 -11.326 1.00 0.00 H new ATOM 0 HA ARG A 31 6.264 -0.137 -14.219 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.411 0.075 -12.071 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.725 -0.070 -13.789 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.054 2.101 -14.247 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.940 2.166 -12.897 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.639 2.607 -11.332 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.895 1.921 -12.343 1.00 0.00 H new ATOM 0 HE ARG A 31 10.109 3.959 -13.488 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.268 3.951 -11.393 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.996 5.689 -11.561 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.754 6.191 -13.699 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.397 6.952 -12.861 1.00 0.00 H new ATOM 426 N CYS A 32 7.089 -2.422 -11.979 1.00 0.00 N ATOM 427 CA CYS A 32 7.296 -3.853 -11.786 1.00 0.00 C ATOM 428 C CYS A 32 6.323 -4.408 -10.751 1.00 0.00 C ATOM 429 O CYS A 32 6.055 -5.609 -10.718 1.00 0.00 O ATOM 430 CB CYS A 32 8.736 -4.126 -11.347 1.00 0.00 C ATOM 431 SG CYS A 32 9.253 -3.193 -9.870 1.00 0.00 S ATOM 0 H CYS A 32 7.127 -1.871 -11.122 1.00 0.00 H new ATOM 0 HA CYS A 32 7.112 -4.353 -12.737 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.848 -5.192 -11.148 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.408 -3.883 -12.170 1.00 0.00 H new ATOM 0 HG CYS A 32 8.827 -1.968 -9.959 1.00 0.00 H new ATOM 436 N GLN A 33 5.797 -3.525 -9.907 1.00 0.00 N ATOM 437 CA GLN A 33 4.854 -3.928 -8.871 1.00 0.00 C ATOM 438 C GLN A 33 5.503 -4.901 -7.892 1.00 0.00 C ATOM 439 O GLN A 33 4.838 -5.775 -7.338 1.00 0.00 O ATOM 440 CB GLN A 33 3.615 -4.568 -9.499 1.00 0.00 C ATOM 441 CG GLN A 33 3.110 -3.835 -10.732 1.00 0.00 C ATOM 442 CD GLN A 33 3.758 -4.328 -12.011 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.521 -5.456 -12.445 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.581 -3.484 -12.621 1.00 0.00 N ATOM 0 H GLN A 33 6.008 -2.527 -9.921 1.00 0.00 H new ATOM 0 HA GLN A 33 4.554 -3.035 -8.322 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.846 -5.599 -9.768 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.818 -4.603 -8.756 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.029 -3.958 -10.806 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.302 -2.768 -10.620 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.748 -2.559 -12.225 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.046 -3.761 -13.485 1.00 0.00 H new ATOM 453 N ASN A 34 6.806 -4.742 -7.684 1.00 0.00 N ATOM 454 CA ASN A 34 7.546 -5.608 -6.773 1.00 0.00 C ATOM 455 C ASN A 34 8.058 -4.820 -5.570 1.00 0.00 C ATOM 456 O ASN A 34 8.814 -5.342 -4.752 1.00 0.00 O ATOM 457 CB ASN A 34 8.718 -6.268 -7.501 1.00 0.00 C ATOM 458 CG ASN A 34 8.306 -7.527 -8.238 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.679 -8.635 -7.853 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.532 -7.362 -9.305 1.00 0.00 N ATOM 0 H ASN A 34 7.371 -4.022 -8.134 1.00 0.00 H new ATOM 0 HA ASN A 34 6.867 -6.383 -6.416 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.147 -5.560 -8.210 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.499 -6.511 -6.781 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.223 -8.173 -9.841 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.247 -6.424 -9.588 1.00 0.00 H new ATOM 467 N GLU A 35 7.639 -3.562 -5.472 1.00 0.00 N ATOM 468 CA GLU A 35 8.056 -2.704 -4.369 1.00 0.00 C ATOM 469 C GLU A 35 6.881 -1.886 -3.842 1.00 0.00 C ATOM 470 O GLU A 35 5.838 -1.789 -4.489 1.00 0.00 O ATOM 471 CB GLU A 35 9.181 -1.769 -4.819 1.00 0.00 C ATOM 472 CG GLU A 35 9.978 -1.177 -3.669 1.00 0.00 C ATOM 473 CD GLU A 35 10.233 -2.180 -2.560 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.934 -3.182 -2.816 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.733 -1.962 -1.437 1.00 0.00 O ATOM 0 H GLU A 35 7.012 -3.115 -6.142 1.00 0.00 H new ATOM 0 HA GLU A 35 8.422 -3.342 -3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.858 -2.318 -5.474 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.754 -0.958 -5.409 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.932 -0.806 -4.045 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.441 -0.320 -3.263 1.00 0.00 H new ATOM 482 N TRP A 36 7.057 -1.302 -2.663 1.00 0.00 N ATOM 483 CA TRP A 36 6.010 -0.493 -2.047 1.00 0.00 C ATOM 484 C TRP A 36 6.503 0.925 -1.782 1.00 0.00 C ATOM 485 O TRP A 36 7.696 1.149 -1.575 1.00 0.00 O ATOM 486 CB TRP A 36 5.543 -1.136 -0.740 1.00 0.00 C ATOM 487 CG TRP A 36 4.735 -2.382 -0.947 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.183 -3.670 -0.872 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.341 -2.457 -1.263 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.150 -4.541 -1.124 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.010 -3.822 -1.366 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.340 -1.504 -1.468 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.721 -4.254 -1.665 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.061 -1.934 -1.766 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.760 -3.300 -1.861 1.00 0.00 C ATOM 0 H TRP A 36 7.914 -1.373 -2.114 1.00 0.00 H new ATOM 0 HA TRP A 36 5.170 -0.442 -2.740 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.414 -1.373 -0.129 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.948 -0.414 -0.181 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.199 -3.961 -0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.221 -5.559 -1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.562 -0.450 -1.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.488 -5.306 -1.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.280 -1.206 -1.928 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.250 -3.605 -2.093 1.00 0.00 H new ATOM 506 N TYR A 37 5.579 1.879 -1.790 1.00 0.00 N ATOM 507 CA TYR A 37 5.921 3.276 -1.553 1.00 0.00 C ATOM 508 C TYR A 37 4.712 4.054 -1.042 1.00 0.00 C ATOM 509 O TYR A 37 3.655 4.068 -1.674 1.00 0.00 O ATOM 510 CB TYR A 37 6.450 3.919 -2.836 1.00 0.00 C ATOM 511 CG TYR A 37 7.765 3.339 -3.306 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.971 3.793 -2.788 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.800 2.339 -4.270 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.175 3.267 -3.215 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.999 1.806 -4.702 1.00 0.00 C ATOM 516 CZ TYR A 37 10.184 2.273 -4.172 1.00 0.00 C ATOM 517 OH TYR A 37 11.380 1.746 -4.601 1.00 0.00 O ATOM 0 H TYR A 37 4.587 1.710 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 37 6.700 3.308 -0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.707 3.800 -3.625 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.573 4.990 -2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.968 4.571 -2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.874 1.972 -4.689 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.104 3.632 -2.802 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.009 1.028 -5.451 1.00 0.00 H new ATOM 0 HH TYR A 37 12.063 1.879 -3.911 1.00 0.00 H new ATOM 527 N CYS A 38 4.876 4.701 0.107 1.00 0.00 N ATOM 528 CA CYS A 38 3.800 5.482 0.705 1.00 0.00 C ATOM 529 C CYS A 38 3.384 6.629 -0.212 1.00 0.00 C ATOM 530 O CYS A 38 2.205 6.970 -0.301 1.00 0.00 O ATOM 531 CB CYS A 38 4.236 6.035 2.064 1.00 0.00 C ATOM 532 SG CYS A 38 5.386 7.444 1.959 1.00 0.00 S ATOM 0 H CYS A 38 5.744 4.700 0.643 1.00 0.00 H new ATOM 0 HA CYS A 38 2.943 4.823 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.351 6.343 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.709 5.236 2.635 1.00 0.00 H new ATOM 0 HG CYS A 38 6.448 7.191 2.665 1.00 0.00 H new ATOM 537 N CYS A 39 4.361 7.218 -0.893 1.00 0.00 N ATOM 538 CA CYS A 39 4.098 8.326 -1.804 1.00 0.00 C ATOM 539 C CYS A 39 4.920 8.187 -3.081 1.00 0.00 C ATOM 540 O CYS A 39 5.930 7.483 -3.108 1.00 0.00 O ATOM 541 CB CYS A 39 4.413 9.659 -1.123 1.00 0.00 C ATOM 542 SG CYS A 39 3.147 10.209 0.044 1.00 0.00 S ATOM 0 H CYS A 39 5.342 6.947 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 39 3.041 8.303 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.363 9.570 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.543 10.424 -1.888 1.00 0.00 H new ATOM 0 HG CYS A 39 2.343 9.222 0.309 1.00 0.00 H new ATOM 548 N ARG A 40 4.480 8.861 -4.138 1.00 0.00 N ATOM 549 CA ARG A 40 5.173 8.811 -5.420 1.00 0.00 C ATOM 550 C ARG A 40 6.610 9.304 -5.280 1.00 0.00 C ATOM 551 O ARG A 40 7.545 8.665 -5.763 1.00 0.00 O ATOM 552 CB ARG A 40 4.432 9.654 -6.458 1.00 0.00 C ATOM 553 CG ARG A 40 5.168 9.774 -7.783 1.00 0.00 C ATOM 554 CD ARG A 40 4.779 8.658 -8.740 1.00 0.00 C ATOM 555 NE ARG A 40 5.300 8.884 -10.085 1.00 0.00 N ATOM 556 CZ ARG A 40 4.722 9.687 -10.971 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.611 10.338 -10.656 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.256 9.842 -12.176 1.00 0.00 N ATOM 0 H ARG A 40 3.646 9.449 -4.132 1.00 0.00 H new ATOM 0 HA ARG A 40 5.194 7.773 -5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.450 9.215 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.267 10.652 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.945 10.739 -8.238 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.243 9.745 -7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.155 7.708 -8.361 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.693 8.578 -8.781 1.00 0.00 H new ATOM 0 HE ARG A 40 6.154 8.399 -10.359 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.197 10.223 -9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.170 10.954 -11.339 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.111 9.344 -12.423 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.811 10.459 -12.855 1.00 0.00 H new ATOM 572 N GLU A 41 6.778 10.444 -4.617 1.00 0.00 N ATOM 573 CA GLU A 41 8.101 11.022 -4.416 1.00 0.00 C ATOM 574 C GLU A 41 9.097 9.959 -3.962 1.00 0.00 C ATOM 575 O GLU A 41 10.159 9.790 -4.562 1.00 0.00 O ATOM 576 CB GLU A 41 8.037 12.151 -3.385 1.00 0.00 C ATOM 577 CG GLU A 41 9.037 13.266 -3.640 1.00 0.00 C ATOM 578 CD GLU A 41 8.924 14.393 -2.631 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.107 15.310 -2.854 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.655 14.356 -1.619 1.00 0.00 O ATOM 0 H GLU A 41 6.015 10.985 -4.210 1.00 0.00 H new ATOM 0 HA GLU A 41 8.440 11.428 -5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.031 12.571 -3.380 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.214 11.736 -2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.047 12.857 -3.611 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.883 13.664 -4.643 1.00 0.00 H new ATOM 587 N CYS A 42 8.746 9.244 -2.899 1.00 0.00 N ATOM 588 CA CYS A 42 9.607 8.197 -2.362 1.00 0.00 C ATOM 589 C CYS A 42 10.002 7.206 -3.452 1.00 0.00 C ATOM 590 O CYS A 42 11.181 6.898 -3.627 1.00 0.00 O ATOM 591 CB CYS A 42 8.901 7.462 -1.221 1.00 0.00 C ATOM 592 SG CYS A 42 8.950 8.342 0.373 1.00 0.00 S ATOM 0 H CYS A 42 7.870 9.371 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 42 10.512 8.667 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.861 7.295 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.359 6.481 -1.096 1.00 0.00 H new ATOM 0 HG CYS A 42 10.164 8.741 0.611 1.00 0.00 H new ATOM 597 N GLN A 43 9.008 6.710 -4.183 1.00 0.00 N ATOM 598 CA GLN A 43 9.253 5.753 -5.256 1.00 0.00 C ATOM 599 C GLN A 43 10.219 6.327 -6.287 1.00 0.00 C ATOM 600 O GLN A 43 10.750 5.600 -7.126 1.00 0.00 O ATOM 601 CB GLN A 43 7.937 5.367 -5.932 1.00 0.00 C ATOM 602 CG GLN A 43 8.098 4.322 -7.025 1.00 0.00 C ATOM 603 CD GLN A 43 6.812 4.070 -7.786 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.737 4.507 -7.374 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.914 3.362 -8.905 1.00 0.00 N ATOM 0 H GLN A 43 8.027 6.955 -4.052 1.00 0.00 H new ATOM 0 HA GLN A 43 9.704 4.862 -4.819 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.248 4.988 -5.177 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.482 6.261 -6.359 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.870 4.647 -7.722 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.442 3.388 -6.581 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.825 3.019 -9.210 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.082 3.161 -9.459 1.00 0.00 H new ATOM 614 N VAL A 44 10.443 7.635 -6.217 1.00 0.00 N ATOM 615 CA VAL A 44 11.346 8.307 -7.144 1.00 0.00 C ATOM 616 C VAL A 44 12.718 8.521 -6.516 1.00 0.00 C ATOM 617 O VAL A 44 13.742 8.461 -7.198 1.00 0.00 O ATOM 618 CB VAL A 44 10.780 9.667 -7.593 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.673 10.294 -8.654 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.357 9.509 -8.107 1.00 0.00 C ATOM 0 H VAL A 44 10.011 8.251 -5.528 1.00 0.00 H new ATOM 0 HA VAL A 44 11.446 7.659 -8.015 1.00 0.00 H new ATOM 0 HB VAL A 44 10.758 10.334 -6.731 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.257 11.254 -8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.672 10.445 -8.246 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.730 9.633 -9.519 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.973 10.480 -8.420 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.351 8.826 -8.956 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.726 9.108 -7.314 1.00 0.00 H new ATOM 630 N LYS A 45 12.733 8.772 -5.211 1.00 0.00 N ATOM 631 CA LYS A 45 13.980 8.994 -4.489 1.00 0.00 C ATOM 632 C LYS A 45 14.782 7.701 -4.377 1.00 0.00 C ATOM 633 O LYS A 45 15.978 7.675 -4.666 1.00 0.00 O ATOM 634 CB LYS A 45 13.691 9.550 -3.092 1.00 0.00 C ATOM 635 CG LYS A 45 12.926 10.862 -3.106 1.00 0.00 C ATOM 636 CD LYS A 45 12.657 11.365 -1.697 1.00 0.00 C ATOM 637 CE LYS A 45 11.793 12.617 -1.708 1.00 0.00 C ATOM 638 NZ LYS A 45 11.948 13.409 -0.457 1.00 0.00 N ATOM 0 H LYS A 45 11.895 8.827 -4.632 1.00 0.00 H new ATOM 0 HA LYS A 45 14.571 9.720 -5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.121 8.812 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.634 9.695 -2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.495 11.610 -3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.981 10.728 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.162 10.585 -1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.603 11.579 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.061 13.235 -2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.747 12.336 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.147 14.066 -0.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.969 12.766 0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.836 13.949 -0.496 1.00 0.00 H new ATOM 652 N HIS A 46 14.115 6.631 -3.958 1.00 0.00 N ATOM 653 CA HIS A 46 14.766 5.334 -3.810 1.00 0.00 C ATOM 654 C HIS A 46 15.041 4.706 -5.173 1.00 0.00 C ATOM 655 O HIS A 46 15.757 3.710 -5.275 1.00 0.00 O ATOM 656 CB HIS A 46 13.898 4.396 -2.971 1.00 0.00 C ATOM 657 CG HIS A 46 14.458 3.013 -2.846 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.868 1.907 -3.420 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.563 2.559 -2.208 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.584 0.833 -3.140 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.618 1.201 -2.406 1.00 0.00 N ATOM 0 H HIS A 46 13.124 6.636 -3.715 1.00 0.00 H new ATOM 0 HA HIS A 46 15.717 5.489 -3.301 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.776 4.821 -1.975 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.905 4.338 -3.416 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.269 3.154 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.361 -0.175 -3.458 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.340 0.578 -2.045 1.00 0.00 H new ATOM 669 N TRP A 47 14.469 5.295 -6.217 1.00 0.00 N ATOM 670 CA TRP A 47 14.652 4.793 -7.574 1.00 0.00 C ATOM 671 C TRP A 47 16.100 4.378 -7.809 1.00 0.00 C ATOM 672 O TRP A 47 16.385 3.212 -8.081 1.00 0.00 O ATOM 673 CB TRP A 47 14.241 5.857 -8.593 1.00 0.00 C ATOM 674 CG TRP A 47 14.305 5.376 -10.012 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.161 5.806 -10.985 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.478 4.375 -10.615 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.916 5.133 -12.157 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.889 4.249 -11.957 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.433 3.572 -10.153 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.289 3.353 -12.838 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.838 2.683 -11.029 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.268 2.579 -12.358 1.00 0.00 C ATOM 0 H TRP A 47 13.874 6.121 -6.150 1.00 0.00 H new ATOM 0 HA TRP A 47 14.017 3.916 -7.700 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.225 6.187 -8.374 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.889 6.726 -8.482 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.919 6.564 -10.853 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.418 5.269 -13.035 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.096 3.644 -9.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.618 3.272 -13.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.028 2.058 -10.683 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.784 1.874 -13.017 1.00 0.00 H new ATOM 693 N GLU A 48 17.012 5.340 -7.703 1.00 0.00 N ATOM 694 CA GLU A 48 18.431 5.073 -7.906 1.00 0.00 C ATOM 695 C GLU A 48 18.807 3.694 -7.371 1.00 0.00 C ATOM 696 O GLU A 48 19.711 3.039 -7.890 1.00 0.00 O ATOM 697 CB GLU A 48 19.278 6.146 -7.219 1.00 0.00 C ATOM 698 CG GLU A 48 20.771 5.984 -7.451 1.00 0.00 C ATOM 699 CD GLU A 48 21.589 7.059 -6.761 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.802 6.946 -5.536 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.015 8.012 -7.446 1.00 0.00 O ATOM 0 H GLU A 48 16.793 6.310 -7.478 1.00 0.00 H new ATOM 0 HA GLU A 48 18.629 5.095 -8.978 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.967 7.127 -7.578 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.081 6.122 -6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.087 5.005 -7.090 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.973 6.010 -8.522 1.00 0.00 H new ATOM 708 N LYS A 49 18.106 3.259 -6.329 1.00 0.00 N ATOM 709 CA LYS A 49 18.363 1.958 -5.722 1.00 0.00 C ATOM 710 C LYS A 49 17.383 0.912 -6.242 1.00 0.00 C ATOM 711 O LYS A 49 17.743 -0.249 -6.436 1.00 0.00 O ATOM 712 CB LYS A 49 18.263 2.054 -4.198 1.00 0.00 C ATOM 713 CG LYS A 49 19.177 3.106 -3.593 1.00 0.00 C ATOM 714 CD LYS A 49 18.581 3.704 -2.331 1.00 0.00 C ATOM 715 CE LYS A 49 19.570 4.621 -1.627 1.00 0.00 C ATOM 716 NZ LYS A 49 19.519 6.009 -2.165 1.00 0.00 N ATOM 0 H LYS A 49 17.355 3.789 -5.887 1.00 0.00 H new ATOM 0 HA LYS A 49 19.373 1.651 -5.995 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.232 2.279 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.504 1.083 -3.765 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.145 2.660 -3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.356 3.897 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.680 4.264 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.281 2.904 -1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 49 19.353 4.637 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.579 4.224 -1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 20.207 6.603 -1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.751 5.997 -3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.563 6.398 -2.033 1.00 0.00 H new ATOM 730 N HIS A 50 16.141 1.331 -6.467 1.00 0.00 N ATOM 731 CA HIS A 50 15.109 0.430 -6.967 1.00 0.00 C ATOM 732 C HIS A 50 15.370 0.059 -8.424 1.00 0.00 C ATOM 733 O HIS A 50 15.469 -1.118 -8.767 1.00 0.00 O ATOM 734 CB HIS A 50 13.730 1.076 -6.833 1.00 0.00 C ATOM 735 CG HIS A 50 12.604 0.172 -7.231 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.451 -1.104 -6.732 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.571 0.367 -8.084 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.374 -1.656 -7.262 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.822 -0.783 -8.086 1.00 0.00 N ATOM 0 H HIS A 50 15.826 2.288 -6.311 1.00 0.00 H new ATOM 0 HA HIS A 50 15.136 -0.480 -6.368 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.584 1.391 -5.800 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.698 1.975 -7.448 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.373 1.261 -8.656 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.007 -2.651 -7.057 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.976 -0.939 -8.635 1.00 0.00 H new ATOM 747 N GLY A 51 15.481 1.073 -9.277 1.00 0.00 N ATOM 748 CA GLY A 51 15.729 0.832 -10.687 1.00 0.00 C ATOM 749 C GLY A 51 16.593 -0.391 -10.923 1.00 0.00 C ATOM 750 O GLY A 51 16.386 -1.130 -11.885 1.00 0.00 O ATOM 0 H GLY A 51 15.404 2.056 -9.017 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.778 0.706 -11.204 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.215 1.706 -11.122 1.00 0.00 H new ATOM 754 N LYS A 52 17.565 -0.605 -10.043 1.00 0.00 N ATOM 755 CA LYS A 52 18.466 -1.746 -10.160 1.00 0.00 C ATOM 756 C LYS A 52 17.683 -3.034 -10.393 1.00 0.00 C ATOM 757 O LYS A 52 17.890 -3.727 -11.390 1.00 0.00 O ATOM 758 CB LYS A 52 19.321 -1.878 -8.898 1.00 0.00 C ATOM 759 CG LYS A 52 20.063 -0.604 -8.530 1.00 0.00 C ATOM 760 CD LYS A 52 21.374 -0.907 -7.824 1.00 0.00 C ATOM 761 CE LYS A 52 21.733 0.182 -6.825 1.00 0.00 C ATOM 762 NZ LYS A 52 21.204 -0.117 -5.465 1.00 0.00 N ATOM 0 H LYS A 52 17.749 -0.003 -9.240 1.00 0.00 H new ATOM 0 HA LYS A 52 19.118 -1.577 -11.017 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.682 -2.170 -8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.044 -2.681 -9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.260 -0.023 -9.431 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.435 0.011 -7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.298 -1.864 -7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.171 -1.004 -8.561 1.00 0.00 H new ATOM 0 HE2 LYS A 52 22.817 0.289 -6.778 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.333 1.136 -7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 21.381 0.694 -4.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 20.181 -0.294 -5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 21.681 -0.959 -5.085 1.00 0.00 H new ATOM 776 N THR A 53 16.782 -3.350 -9.468 1.00 0.00 N ATOM 777 CA THR A 53 15.969 -4.555 -9.573 1.00 0.00 C ATOM 778 C THR A 53 14.605 -4.246 -10.181 1.00 0.00 C ATOM 779 O THR A 53 13.831 -5.153 -10.487 1.00 0.00 O ATOM 780 CB THR A 53 15.766 -5.218 -8.198 1.00 0.00 C ATOM 781 OG1 THR A 53 14.753 -4.523 -7.463 1.00 0.00 O ATOM 782 CG2 THR A 53 17.064 -5.223 -7.403 1.00 0.00 C ATOM 0 H THR A 53 16.597 -2.788 -8.637 1.00 0.00 H new ATOM 0 HA THR A 53 16.508 -5.244 -10.224 1.00 0.00 H new ATOM 0 HB THR A 53 15.453 -6.250 -8.359 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.629 -4.952 -6.591 1.00 0.00 H new ATOM 0 HG21 THR A 53 16.896 -5.696 -6.435 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.825 -5.779 -7.952 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.402 -4.198 -7.252 1.00 0.00 H new ATOM 790 N CYS A 54 14.317 -2.961 -10.355 1.00 0.00 N ATOM 791 CA CYS A 54 13.047 -2.531 -10.927 1.00 0.00 C ATOM 792 C CYS A 54 12.751 -3.285 -12.220 1.00 0.00 C ATOM 793 O CYS A 54 13.629 -3.935 -12.787 1.00 0.00 O ATOM 794 CB CYS A 54 13.067 -1.025 -11.194 1.00 0.00 C ATOM 795 SG CYS A 54 11.445 -0.328 -11.642 1.00 0.00 S ATOM 0 H CYS A 54 14.947 -2.198 -10.108 1.00 0.00 H new ATOM 0 HA CYS A 54 12.259 -2.754 -10.208 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.437 -0.514 -10.305 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.774 -0.819 -11.998 1.00 0.00 H new ATOM 0 HG CYS A 54 11.520 0.970 -11.658 1.00 0.00 H new