USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 18 CYS SG : rot -167:sc= -1.39 USER MOD Set 2.2: A 21 CYS SG : rot 167:sc= -1.79! USER MOD Set 2.3: A 38 CYS SG : rot -124:sc= 0.563 USER MOD Set 2.4: A 39 CYS SG : rot 12:sc= 0.0638 USER MOD Set 2.5: A 42 CYS SG : rot -51:sc= 1.62 USER MOD Set 3.1: A 29 CYS SG : rot 36:sc= -0.557 USER MOD Set 3.2: A 32 CYS SG : rot -42:sc= 0.151 USER MOD Set 3.3: A 37 TYR OH : rot 11:sc= -0.385 USER MOD Set 3.4: A 43 GLN :FLIP amide:sc= -0.914 F(o=-10,f=-9.1) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -4.5! C(o=-9.1!,f=-9.3!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.62! K(o=-9.1!,f=-10) USER MOD Set 3.7: A 54 CYS SG : rot 174:sc= -1.25! USER MOD Single : A 22 SER OG : rot -51:sc= 0.829 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 :FLIP amide:sc= -5.43! C(o=-9.6!,f=-5.4!) USER MOD Single : A 34 ASN : amide:sc= -0.908! X(o=-0.91!,f=-0.91) USER MOD Single : A 49 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00578) 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 -0.073 -4.568 6.121 1.00 0.00 N ATOM 166 CA ARG A 15 0.237 -3.476 5.205 1.00 0.00 C ATOM 167 C ARG A 15 1.719 -3.473 4.844 1.00 0.00 C ATOM 168 O ARG A 15 2.580 -3.836 5.647 1.00 0.00 O ATOM 169 CB ARG A 15 -0.149 -2.133 5.830 1.00 0.00 C ATOM 170 CG ARG A 15 -0.102 -2.132 7.349 1.00 0.00 C ATOM 171 CD ARG A 15 -1.120 -1.168 7.937 1.00 0.00 C ATOM 172 NE ARG A 15 -0.925 -0.974 9.371 1.00 0.00 N ATOM 173 CZ ARG A 15 -1.891 -0.593 10.200 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.113 -0.368 9.738 1.00 0.00 N ATOM 175 NH2 ARG A 15 -1.636 -0.439 11.493 1.00 0.00 N ATOM 0 HA ARG A 15 -0.341 -3.625 4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.522 -1.361 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.155 -1.867 5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.295 -3.138 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.898 -1.855 7.683 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.046 -0.207 7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.126 -1.548 7.756 1.00 0.00 H new ATOM 0 HE ARG A 15 0.004 -1.140 9.758 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.313 -0.487 8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.853 -0.076 10.376 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.697 -0.613 11.852 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.379 -0.146 12.128 1.00 0.00 H new ATOM 189 N PRO A 16 2.026 -3.056 3.607 1.00 0.00 N ATOM 190 CA PRO A 16 3.405 -2.996 3.111 1.00 0.00 C ATOM 191 C PRO A 16 4.218 -1.898 3.789 1.00 0.00 C ATOM 192 O PRO A 16 3.830 -1.384 4.838 1.00 0.00 O ATOM 193 CB PRO A 16 3.233 -2.691 1.621 1.00 0.00 C ATOM 194 CG PRO A 16 1.915 -2.003 1.525 1.00 0.00 C ATOM 195 CD PRO A 16 1.052 -2.609 2.597 1.00 0.00 C ATOM 0 HA PRO A 16 3.951 -3.918 3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.039 -2.057 1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.247 -3.604 1.026 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.024 -0.929 1.673 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.471 -2.146 0.540 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.352 -1.882 3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.460 -3.440 2.214 1.00 0.00 H new ATOM 203 N ARG A 17 5.346 -1.544 3.184 1.00 0.00 N ATOM 204 CA ARG A 17 6.214 -0.508 3.730 1.00 0.00 C ATOM 205 C ARG A 17 7.005 0.179 2.621 1.00 0.00 C ATOM 206 O ARG A 17 7.519 -0.475 1.713 1.00 0.00 O ATOM 207 CB ARG A 17 7.174 -1.108 4.760 1.00 0.00 C ATOM 208 CG ARG A 17 7.585 -0.131 5.850 1.00 0.00 C ATOM 209 CD ARG A 17 6.406 0.248 6.731 1.00 0.00 C ATOM 210 NE ARG A 17 6.820 0.556 8.097 1.00 0.00 N ATOM 211 CZ ARG A 17 6.013 0.465 9.148 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.755 0.077 8.990 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.463 0.761 10.360 1.00 0.00 N ATOM 0 H ARG A 17 5.681 -1.960 2.315 1.00 0.00 H new ATOM 0 HA ARG A 17 5.586 0.237 4.219 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.703 -1.976 5.221 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.067 -1.464 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.370 -0.576 6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.005 0.767 5.396 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.897 1.112 6.303 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.687 -0.571 6.746 1.00 0.00 H new ATOM 0 HE ARG A 17 7.782 0.858 8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.405 -0.152 8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.137 0.008 9.799 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.430 1.059 10.486 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.842 0.691 11.166 1.00 0.00 H new ATOM 227 N CYS A 18 7.098 1.502 2.701 1.00 0.00 N ATOM 228 CA CYS A 18 7.825 2.280 1.704 1.00 0.00 C ATOM 229 C CYS A 18 9.260 1.778 1.564 1.00 0.00 C ATOM 230 O CYS A 18 9.781 1.100 2.449 1.00 0.00 O ATOM 231 CB CYS A 18 7.826 3.762 2.084 1.00 0.00 C ATOM 232 SG CYS A 18 8.183 4.885 0.695 1.00 0.00 S ATOM 0 H CYS A 18 6.679 2.058 3.446 1.00 0.00 H new ATOM 0 HA CYS A 18 7.320 2.158 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.854 4.019 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.565 3.925 2.868 1.00 0.00 H new ATOM 0 HG CYS A 18 8.422 6.078 1.152 1.00 0.00 H new ATOM 237 N ALA A 19 9.892 2.118 0.445 1.00 0.00 N ATOM 238 CA ALA A 19 11.267 1.705 0.190 1.00 0.00 C ATOM 239 C ALA A 19 12.230 2.876 0.350 1.00 0.00 C ATOM 240 O ALA A 19 13.423 2.753 0.070 1.00 0.00 O ATOM 241 CB ALA A 19 11.387 1.106 -1.204 1.00 0.00 C ATOM 0 H ALA A 19 9.474 2.678 -0.298 1.00 0.00 H new ATOM 0 HA ALA A 19 11.535 0.946 0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.418 0.802 -1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.734 0.237 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.095 1.849 -1.946 1.00 0.00 H new ATOM 247 N TYR A 20 11.706 4.010 0.800 1.00 0.00 N ATOM 248 CA TYR A 20 12.520 5.204 0.994 1.00 0.00 C ATOM 249 C TYR A 20 12.417 5.706 2.431 1.00 0.00 C ATOM 250 O TYR A 20 13.414 6.101 3.036 1.00 0.00 O ATOM 251 CB TYR A 20 12.086 6.305 0.025 1.00 0.00 C ATOM 252 CG TYR A 20 12.651 7.667 0.363 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.074 8.455 1.351 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.764 8.164 -0.305 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.587 9.699 1.662 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.284 9.406 0.001 1.00 0.00 C ATOM 257 CZ TYR A 20 13.692 10.170 0.985 1.00 0.00 C ATOM 258 OH TYR A 20 14.207 11.409 1.293 1.00 0.00 O ATOM 0 H TYR A 20 10.721 4.128 1.037 1.00 0.00 H new ATOM 0 HA TYR A 20 13.559 4.941 0.794 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.396 6.032 -0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.998 6.364 0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.210 8.089 1.885 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.230 7.569 -1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.125 10.300 2.431 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.150 9.777 -0.527 1.00 0.00 H new ATOM 0 HH TYR A 20 14.985 11.590 0.726 1.00 0.00 H new ATOM 268 N CYS A 21 11.204 5.686 2.972 1.00 0.00 N ATOM 269 CA CYS A 21 10.968 6.138 4.338 1.00 0.00 C ATOM 270 C CYS A 21 10.504 4.983 5.221 1.00 0.00 C ATOM 271 O CYS A 21 10.423 5.115 6.442 1.00 0.00 O ATOM 272 CB CYS A 21 9.925 7.257 4.354 1.00 0.00 C ATOM 273 SG CYS A 21 8.239 6.708 3.936 1.00 0.00 S ATOM 0 H CYS A 21 10.369 5.361 2.485 1.00 0.00 H new ATOM 0 HA CYS A 21 11.908 6.521 4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.912 7.713 5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.228 8.032 3.650 1.00 0.00 H new ATOM 0 HG CYS A 21 7.390 7.644 4.241 1.00 0.00 H new ATOM 278 N SER A 22 10.202 3.850 4.594 1.00 0.00 N ATOM 279 CA SER A 22 9.743 2.673 5.321 1.00 0.00 C ATOM 280 C SER A 22 8.433 2.960 6.049 1.00 0.00 C ATOM 281 O SER A 22 8.216 2.493 7.167 1.00 0.00 O ATOM 282 CB SER A 22 10.807 2.219 6.322 1.00 0.00 C ATOM 283 OG SER A 22 10.612 2.828 7.586 1.00 0.00 O ATOM 0 H SER A 22 10.267 3.723 3.584 1.00 0.00 H new ATOM 0 HA SER A 22 9.570 1.875 4.599 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.772 1.135 6.428 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.798 2.470 5.943 1.00 0.00 H new ATOM 0 HG SER A 22 10.531 3.798 7.473 1.00 0.00 H new ATOM 289 N ALA A 23 7.564 3.733 5.406 1.00 0.00 N ATOM 290 CA ALA A 23 6.275 4.081 5.990 1.00 0.00 C ATOM 291 C ALA A 23 5.145 3.288 5.342 1.00 0.00 C ATOM 292 O ALA A 23 5.276 2.815 4.214 1.00 0.00 O ATOM 293 CB ALA A 23 6.020 5.575 5.853 1.00 0.00 C ATOM 0 H ALA A 23 7.729 4.130 4.481 1.00 0.00 H new ATOM 0 HA ALA A 23 6.303 3.823 7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.054 5.821 6.293 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.805 6.127 6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.018 5.849 4.798 1.00 0.00 H new ATOM 299 N GLU A 24 4.037 3.147 6.063 1.00 0.00 N ATOM 300 CA GLU A 24 2.886 2.409 5.557 1.00 0.00 C ATOM 301 C GLU A 24 2.620 2.753 4.094 1.00 0.00 C ATOM 302 O GLU A 24 2.188 3.860 3.774 1.00 0.00 O ATOM 303 CB GLU A 24 1.645 2.716 6.398 1.00 0.00 C ATOM 304 CG GLU A 24 1.453 1.767 7.568 1.00 0.00 C ATOM 305 CD GLU A 24 0.487 2.306 8.604 1.00 0.00 C ATOM 306 OE1 GLU A 24 0.743 3.405 9.139 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.526 1.630 8.882 1.00 0.00 O ATOM 0 H GLU A 24 3.912 3.534 6.999 1.00 0.00 H new ATOM 0 HA GLU A 24 3.110 1.345 5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.716 3.736 6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.763 2.674 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.086 0.810 7.198 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.417 1.578 8.040 1.00 0.00 H new ATOM 314 N ALA A 25 2.882 1.795 3.210 1.00 0.00 N ATOM 315 CA ALA A 25 2.670 1.995 1.782 1.00 0.00 C ATOM 316 C ALA A 25 1.252 1.606 1.378 1.00 0.00 C ATOM 317 O ALA A 25 0.602 0.806 2.051 1.00 0.00 O ATOM 318 CB ALA A 25 3.687 1.196 0.980 1.00 0.00 C ATOM 0 H ALA A 25 3.241 0.873 3.458 1.00 0.00 H new ATOM 0 HA ALA A 25 2.804 3.055 1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.517 1.355 -0.085 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.694 1.524 1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.580 0.136 1.210 1.00 0.00 H new ATOM 324 N SER A 26 0.778 2.177 0.275 1.00 0.00 N ATOM 325 CA SER A 26 -0.565 1.893 -0.217 1.00 0.00 C ATOM 326 C SER A 26 -0.528 1.454 -1.677 1.00 0.00 C ATOM 327 O SER A 26 -1.306 0.600 -2.101 1.00 0.00 O ATOM 328 CB SER A 26 -1.457 3.126 -0.066 1.00 0.00 C ATOM 329 OG SER A 26 -2.116 3.129 1.189 1.00 0.00 O ATOM 0 H SER A 26 1.304 2.839 -0.295 1.00 0.00 H new ATOM 0 HA SER A 26 -0.978 1.079 0.378 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.855 4.029 -0.166 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.195 3.145 -0.868 1.00 0.00 H new ATOM 0 HG SER A 26 -2.678 3.928 1.261 1.00 0.00 H new ATOM 335 N LYS A 27 0.384 2.044 -2.443 1.00 0.00 N ATOM 336 CA LYS A 27 0.526 1.715 -3.856 1.00 0.00 C ATOM 337 C LYS A 27 1.898 1.112 -4.139 1.00 0.00 C ATOM 338 O LYS A 27 2.896 1.507 -3.536 1.00 0.00 O ATOM 339 CB LYS A 27 0.319 2.964 -4.715 1.00 0.00 C ATOM 340 CG LYS A 27 -1.029 3.630 -4.505 1.00 0.00 C ATOM 341 CD LYS A 27 -2.166 2.766 -5.026 1.00 0.00 C ATOM 342 CE LYS A 27 -2.485 3.083 -6.479 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.608 2.251 -6.994 1.00 0.00 N ATOM 0 H LYS A 27 1.036 2.753 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.235 0.977 -4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.108 3.682 -4.493 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.421 2.693 -5.766 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.177 3.826 -3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.042 4.595 -5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.897 1.714 -4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.054 2.924 -4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.742 4.138 -6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.598 2.915 -7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.795 2.497 -7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.353 1.245 -6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.461 2.430 -6.427 1.00 0.00 H new ATOM 357 N ARG A 28 1.941 0.155 -5.060 1.00 0.00 N ATOM 358 CA ARG A 28 3.191 -0.501 -5.423 1.00 0.00 C ATOM 359 C ARG A 28 3.763 0.090 -6.708 1.00 0.00 C ATOM 360 O ARG A 28 3.086 0.836 -7.416 1.00 0.00 O ATOM 361 CB ARG A 28 2.971 -2.005 -5.594 1.00 0.00 C ATOM 362 CG ARG A 28 3.016 -2.780 -4.287 1.00 0.00 C ATOM 363 CD ARG A 28 3.437 -4.225 -4.510 1.00 0.00 C ATOM 364 NE ARG A 28 2.584 -4.899 -5.485 1.00 0.00 N ATOM 365 CZ ARG A 28 2.446 -6.218 -5.554 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.102 -7.001 -4.708 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.651 -6.757 -6.469 1.00 0.00 N ATOM 0 H ARG A 28 1.124 -0.183 -5.569 1.00 0.00 H new ATOM 0 HA ARG A 28 3.907 -0.334 -4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.005 -2.170 -6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.731 -2.401 -6.267 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.713 -2.299 -3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.034 -2.755 -3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.471 -4.252 -4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.401 -4.763 -3.563 1.00 0.00 H new ATOM 0 HE ARG A 28 2.065 -4.325 -6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.714 -6.590 -4.003 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.995 -8.014 -4.763 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.144 -6.158 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.546 -7.770 -6.520 1.00 0.00 H new ATOM 381 N CYS A 29 5.013 -0.249 -7.004 1.00 0.00 N ATOM 382 CA CYS A 29 5.677 0.248 -8.203 1.00 0.00 C ATOM 383 C CYS A 29 4.885 -0.117 -9.455 1.00 0.00 C ATOM 384 O CYS A 29 4.647 -1.293 -9.730 1.00 0.00 O ATOM 385 CB CYS A 29 7.095 -0.320 -8.299 1.00 0.00 C ATOM 386 SG CYS A 29 8.151 0.519 -9.523 1.00 0.00 S ATOM 0 H CYS A 29 5.587 -0.866 -6.430 1.00 0.00 H new ATOM 0 HA CYS A 29 5.732 1.334 -8.133 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.569 -0.253 -7.320 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.034 -1.378 -8.552 1.00 0.00 H new ATOM 0 HG CYS A 29 7.874 1.789 -9.538 1.00 0.00 H new ATOM 391 N SER A 30 4.480 0.899 -10.209 1.00 0.00 N ATOM 392 CA SER A 30 3.711 0.685 -11.430 1.00 0.00 C ATOM 393 C SER A 30 4.607 0.172 -12.553 1.00 0.00 C ATOM 394 O SER A 30 4.177 0.054 -13.701 1.00 0.00 O ATOM 395 CB SER A 30 3.027 1.984 -11.861 1.00 0.00 C ATOM 396 OG SER A 30 1.885 2.247 -11.066 1.00 0.00 O ATOM 0 H SER A 30 4.671 1.878 -9.997 1.00 0.00 H new ATOM 0 HA SER A 30 2.950 -0.067 -11.224 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.730 2.813 -11.779 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.736 1.915 -12.909 1.00 0.00 H new ATOM 0 HG SER A 30 1.467 3.083 -11.360 1.00 0.00 H new ATOM 402 N ARG A 31 5.856 -0.132 -12.214 1.00 0.00 N ATOM 403 CA ARG A 31 6.814 -0.631 -13.193 1.00 0.00 C ATOM 404 C ARG A 31 6.989 -2.141 -13.061 1.00 0.00 C ATOM 405 O ARG A 31 7.018 -2.863 -14.058 1.00 0.00 O ATOM 406 CB ARG A 31 8.164 0.067 -13.018 1.00 0.00 C ATOM 407 CG ARG A 31 8.118 1.560 -13.299 1.00 0.00 C ATOM 408 CD ARG A 31 9.131 2.316 -12.453 1.00 0.00 C ATOM 409 NE ARG A 31 9.623 3.514 -13.130 1.00 0.00 N ATOM 410 CZ ARG A 31 8.899 4.615 -13.294 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.657 4.671 -12.832 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.416 5.664 -13.920 1.00 0.00 N ATOM 0 H ARG A 31 6.228 -0.041 -11.269 1.00 0.00 H new ATOM 0 HA ARG A 31 6.426 -0.413 -14.188 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.516 -0.092 -11.999 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.892 -0.397 -13.683 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.318 1.739 -14.355 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.117 1.939 -13.096 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.673 2.597 -11.505 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.970 1.661 -12.220 1.00 0.00 H new ATOM 0 HE ARG A 31 10.575 3.504 -13.497 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.256 3.867 -12.349 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.103 5.518 -12.959 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.371 5.626 -14.276 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.859 6.509 -14.045 1.00 0.00 H new ATOM 426 N CYS A 32 7.105 -2.612 -11.823 1.00 0.00 N ATOM 427 CA CYS A 32 7.279 -4.035 -11.560 1.00 0.00 C ATOM 428 C CYS A 32 6.258 -4.527 -10.537 1.00 0.00 C ATOM 429 O CYS A 32 5.990 -5.724 -10.440 1.00 0.00 O ATOM 430 CB CYS A 32 8.696 -4.313 -11.056 1.00 0.00 C ATOM 431 SG CYS A 32 9.171 -3.337 -9.593 1.00 0.00 S ATOM 0 H CYS A 32 7.082 -2.028 -10.987 1.00 0.00 H new ATOM 0 HA CYS A 32 7.121 -4.574 -12.494 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.783 -5.373 -10.816 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.403 -4.109 -11.860 1.00 0.00 H new ATOM 0 HG CYS A 32 8.763 -2.111 -9.738 1.00 0.00 H new ATOM 436 N GLN A 33 5.695 -3.594 -9.776 1.00 0.00 N ATOM 437 CA GLN A 33 4.705 -3.933 -8.760 1.00 0.00 C ATOM 438 C GLN A 33 5.287 -4.899 -7.734 1.00 0.00 C ATOM 439 O GLN A 33 4.556 -5.651 -7.091 1.00 0.00 O ATOM 440 CB GLN A 33 3.465 -4.548 -9.412 1.00 0.00 C ATOM 441 CG GLN A 33 2.961 -3.771 -10.617 1.00 0.00 C ATOM 442 CD GLN A 33 3.638 -4.191 -11.907 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.603 -3.397 -12.355 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.296 -5.218 -12.494 1.00 0.00 N flip ATOM 0 H GLN A 33 5.907 -2.599 -9.843 1.00 0.00 H new ATOM 0 HA GLN A 33 4.419 -3.015 -8.246 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.695 -5.568 -9.719 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.668 -4.610 -8.671 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.885 -3.914 -10.713 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.128 -2.706 -10.454 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.549 -5.799 -12.113 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.760 -5.488 -13.361 1.00 0.00 H new ATOM 453 N ASN A 34 6.607 -4.873 -7.586 1.00 0.00 N ATOM 454 CA ASN A 34 7.288 -5.748 -6.638 1.00 0.00 C ATOM 455 C ASN A 34 7.776 -4.961 -5.426 1.00 0.00 C ATOM 456 O ASN A 34 8.319 -5.532 -4.481 1.00 0.00 O ATOM 457 CB ASN A 34 8.468 -6.448 -7.315 1.00 0.00 C ATOM 458 CG ASN A 34 8.033 -7.631 -8.158 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.136 -8.782 -7.732 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.544 -7.352 -9.360 1.00 0.00 N ATOM 0 H ASN A 34 7.227 -4.256 -8.110 1.00 0.00 H new ATOM 0 HA ASN A 34 6.575 -6.499 -6.298 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.999 -5.733 -7.944 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.171 -6.787 -6.554 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.235 -8.107 -9.973 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.477 -6.383 -9.671 1.00 0.00 H new ATOM 467 N GLU A 35 7.578 -3.647 -5.461 1.00 0.00 N ATOM 468 CA GLU A 35 7.998 -2.782 -4.365 1.00 0.00 C ATOM 469 C GLU A 35 6.820 -1.977 -3.824 1.00 0.00 C ATOM 470 O GLU A 35 5.742 -1.959 -4.419 1.00 0.00 O ATOM 471 CB GLU A 35 9.107 -1.835 -4.829 1.00 0.00 C ATOM 472 CG GLU A 35 9.878 -1.194 -3.687 1.00 0.00 C ATOM 473 CD GLU A 35 10.163 -2.166 -2.559 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.204 -2.854 -2.617 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.346 -2.238 -1.617 1.00 0.00 O ATOM 0 H GLU A 35 7.130 -3.159 -6.236 1.00 0.00 H new ATOM 0 HA GLU A 35 8.381 -3.414 -3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.803 -2.386 -5.462 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.669 -1.050 -5.446 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.820 -0.797 -4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.310 -0.349 -3.299 1.00 0.00 H new ATOM 482 N TRP A 36 7.033 -1.314 -2.694 1.00 0.00 N ATOM 483 CA TRP A 36 5.989 -0.507 -2.072 1.00 0.00 C ATOM 484 C TRP A 36 6.483 0.909 -1.802 1.00 0.00 C ATOM 485 O TRP A 36 7.678 1.133 -1.605 1.00 0.00 O ATOM 486 CB TRP A 36 5.524 -1.156 -0.767 1.00 0.00 C ATOM 487 CG TRP A 36 4.677 -2.375 -0.978 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.083 -3.677 -0.907 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.282 -2.404 -1.296 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.024 -4.514 -1.162 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.907 -3.758 -1.402 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.312 -1.419 -1.499 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.605 -4.148 -1.704 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.020 -1.808 -1.799 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.676 -3.163 -1.898 1.00 0.00 C ATOM 0 H TRP A 36 7.919 -1.319 -2.189 1.00 0.00 H new ATOM 0 HA TRP A 36 5.147 -0.452 -2.763 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.397 -1.427 -0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.959 -0.426 -0.188 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.089 -4.001 -0.683 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.063 -5.533 -1.171 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.567 -0.372 -1.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.338 -5.192 -1.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.263 -1.055 -1.960 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.343 -3.435 -2.132 1.00 0.00 H new ATOM 506 N TYR A 37 5.558 1.863 -1.795 1.00 0.00 N ATOM 507 CA TYR A 37 5.901 3.259 -1.551 1.00 0.00 C ATOM 508 C TYR A 37 4.694 4.033 -1.031 1.00 0.00 C ATOM 509 O TYR A 37 3.618 4.004 -1.629 1.00 0.00 O ATOM 510 CB TYR A 37 6.425 3.908 -2.833 1.00 0.00 C ATOM 511 CG TYR A 37 7.664 3.242 -3.387 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.927 3.579 -2.917 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.572 2.276 -4.382 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.062 2.974 -3.420 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.701 1.665 -4.890 1.00 0.00 C ATOM 516 CZ TYR A 37 9.944 2.017 -4.406 1.00 0.00 C ATOM 517 OH TYR A 37 11.072 1.411 -4.911 1.00 0.00 O ATOM 0 H TYR A 37 4.565 1.695 -1.956 1.00 0.00 H new ATOM 0 HA TYR A 37 6.682 3.288 -0.792 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.641 3.883 -3.589 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.644 4.957 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.023 4.328 -2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.601 1.999 -4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.036 3.249 -3.043 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.612 0.915 -5.662 1.00 0.00 H new ATOM 0 HH TYR A 37 11.844 1.639 -4.352 1.00 0.00 H new ATOM 527 N CYS A 38 4.882 4.727 0.087 1.00 0.00 N ATOM 528 CA CYS A 38 3.811 5.511 0.690 1.00 0.00 C ATOM 529 C CYS A 38 3.395 6.659 -0.226 1.00 0.00 C ATOM 530 O CYS A 38 2.220 7.022 -0.289 1.00 0.00 O ATOM 531 CB CYS A 38 4.254 6.061 2.046 1.00 0.00 C ATOM 532 SG CYS A 38 5.387 7.484 1.938 1.00 0.00 S ATOM 0 H CYS A 38 5.767 4.762 0.594 1.00 0.00 H new ATOM 0 HA CYS A 38 2.952 4.855 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.371 6.356 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.741 5.264 2.608 1.00 0.00 H new ATOM 0 HG CYS A 38 6.474 7.225 2.602 1.00 0.00 H new ATOM 537 N CYS A 39 4.367 7.225 -0.933 1.00 0.00 N ATOM 538 CA CYS A 39 4.103 8.333 -1.845 1.00 0.00 C ATOM 539 C CYS A 39 4.912 8.184 -3.129 1.00 0.00 C ATOM 540 O CYS A 39 5.893 7.441 -3.174 1.00 0.00 O ATOM 541 CB CYS A 39 4.433 9.665 -1.172 1.00 0.00 C ATOM 542 SG CYS A 39 3.237 10.174 0.086 1.00 0.00 S ATOM 0 H CYS A 39 5.344 6.935 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 39 3.043 8.317 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.419 9.593 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.493 10.440 -1.936 1.00 0.00 H new ATOM 0 HG CYS A 39 2.441 9.182 0.354 1.00 0.00 H new ATOM 548 N ARG A 40 4.493 8.893 -4.172 1.00 0.00 N ATOM 549 CA ARG A 40 5.177 8.837 -5.459 1.00 0.00 C ATOM 550 C ARG A 40 6.620 9.315 -5.328 1.00 0.00 C ATOM 551 O ARG A 40 7.543 8.674 -5.830 1.00 0.00 O ATOM 552 CB ARG A 40 4.438 9.691 -6.491 1.00 0.00 C ATOM 553 CG ARG A 40 5.167 9.809 -7.819 1.00 0.00 C ATOM 554 CD ARG A 40 4.953 8.577 -8.684 1.00 0.00 C ATOM 555 NE ARG A 40 5.045 8.885 -10.108 1.00 0.00 N ATOM 556 CZ ARG A 40 5.295 7.975 -11.042 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.477 6.706 -10.704 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.363 8.333 -12.318 1.00 0.00 N ATOM 0 H ARG A 40 3.683 9.513 -4.151 1.00 0.00 H new ATOM 0 HA ARG A 40 5.184 7.800 -5.794 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.451 9.262 -6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.284 10.689 -6.081 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.816 10.693 -8.351 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.233 9.948 -7.639 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.695 7.821 -8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.974 8.148 -8.468 1.00 0.00 H new ATOM 0 HE ARG A 40 4.910 9.852 -10.402 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.425 6.427 -9.724 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.669 6.009 -11.424 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.223 9.308 -12.582 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.555 7.633 -13.035 1.00 0.00 H new ATOM 572 N GLU A 41 6.806 10.443 -4.650 1.00 0.00 N ATOM 573 CA GLU A 41 8.137 11.006 -4.456 1.00 0.00 C ATOM 574 C GLU A 41 9.119 9.933 -3.993 1.00 0.00 C ATOM 575 O GLU A 41 10.175 9.741 -4.596 1.00 0.00 O ATOM 576 CB GLU A 41 8.089 12.144 -3.434 1.00 0.00 C ATOM 577 CG GLU A 41 9.034 13.290 -3.754 1.00 0.00 C ATOM 578 CD GLU A 41 8.980 14.397 -2.720 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.871 14.699 -2.231 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.047 14.962 -2.399 1.00 0.00 O ATOM 0 H GLU A 41 6.053 10.985 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 41 8.480 11.400 -5.412 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.071 12.529 -3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.334 11.747 -2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.053 12.908 -3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.784 13.700 -4.733 1.00 0.00 H new ATOM 587 N CYS A 42 8.763 9.237 -2.919 1.00 0.00 N ATOM 588 CA CYS A 42 9.612 8.185 -2.373 1.00 0.00 C ATOM 589 C CYS A 42 9.992 7.178 -3.455 1.00 0.00 C ATOM 590 O CYS A 42 11.168 6.866 -3.640 1.00 0.00 O ATOM 591 CB CYS A 42 8.898 7.470 -1.224 1.00 0.00 C ATOM 592 SG CYS A 42 8.959 8.366 0.361 1.00 0.00 S ATOM 0 H CYS A 42 7.892 9.383 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 42 10.524 8.647 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.855 7.312 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.345 6.485 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 42 10.188 8.696 0.626 1.00 0.00 H new ATOM 597 N GLN A 43 8.988 6.674 -4.166 1.00 0.00 N ATOM 598 CA GLN A 43 9.218 5.702 -5.228 1.00 0.00 C ATOM 599 C GLN A 43 10.196 6.248 -6.263 1.00 0.00 C ATOM 600 O GLN A 43 10.699 5.508 -7.109 1.00 0.00 O ATOM 601 CB GLN A 43 7.897 5.332 -5.904 1.00 0.00 C ATOM 602 CG GLN A 43 8.054 4.343 -7.048 1.00 0.00 C ATOM 603 CD GLN A 43 6.740 4.036 -7.739 1.00 0.00 C ATOM 604 OE1 GLN A 43 6.804 3.259 -8.814 1.00 0.00 O flip ATOM 605 NE2 GLN A 43 5.679 4.491 -7.311 1.00 0.00 N flip ATOM 0 H GLN A 43 8.009 6.923 -4.026 1.00 0.00 H new ATOM 0 HA GLN A 43 9.652 4.808 -4.780 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.223 4.909 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.425 6.239 -6.281 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.758 4.745 -7.777 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.484 3.417 -6.666 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.676 5.084 -6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.803 4.275 -7.786 1.00 0.00 H new ATOM 614 N VAL A 44 10.463 7.548 -6.191 1.00 0.00 N ATOM 615 CA VAL A 44 11.381 8.194 -7.121 1.00 0.00 C ATOM 616 C VAL A 44 12.744 8.423 -6.476 1.00 0.00 C ATOM 617 O VAL A 44 13.780 8.315 -7.133 1.00 0.00 O ATOM 618 CB VAL A 44 10.825 9.542 -7.614 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.729 10.133 -8.686 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.406 9.375 -8.135 1.00 0.00 C ATOM 0 H VAL A 44 10.056 8.175 -5.497 1.00 0.00 H new ATOM 0 HA VAL A 44 11.493 7.524 -7.973 1.00 0.00 H new ATOM 0 HB VAL A 44 10.799 10.234 -6.772 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.320 11.086 -9.022 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.726 10.291 -8.275 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.790 9.446 -9.530 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.029 10.338 -8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.404 8.667 -8.964 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.767 9.000 -7.336 1.00 0.00 H new ATOM 630 N LYS A 45 12.736 8.740 -5.186 1.00 0.00 N ATOM 631 CA LYS A 45 13.971 8.984 -4.450 1.00 0.00 C ATOM 632 C LYS A 45 14.805 7.710 -4.349 1.00 0.00 C ATOM 633 O LYS A 45 16.001 7.714 -4.641 1.00 0.00 O ATOM 634 CB LYS A 45 13.658 9.514 -3.049 1.00 0.00 C ATOM 635 CG LYS A 45 12.947 10.856 -3.052 1.00 0.00 C ATOM 636 CD LYS A 45 12.777 11.400 -1.643 1.00 0.00 C ATOM 637 CE LYS A 45 11.781 12.549 -1.605 1.00 0.00 C ATOM 638 NZ LYS A 45 11.428 12.931 -0.210 1.00 0.00 N ATOM 0 H LYS A 45 11.887 8.834 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 45 14.547 9.732 -4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.040 8.786 -2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.588 9.606 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.514 11.568 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.970 10.750 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.439 10.602 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.741 11.740 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.202 13.411 -2.122 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.877 12.264 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.747 13.717 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.003 12.116 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.287 13.227 0.297 1.00 0.00 H new ATOM 652 N HIS A 46 14.165 6.621 -3.935 1.00 0.00 N ATOM 653 CA HIS A 46 14.847 5.340 -3.797 1.00 0.00 C ATOM 654 C HIS A 46 15.083 4.700 -5.162 1.00 0.00 C ATOM 655 O HIS A 46 15.799 3.705 -5.277 1.00 0.00 O ATOM 656 CB HIS A 46 14.031 4.396 -2.913 1.00 0.00 C ATOM 657 CG HIS A 46 14.625 3.026 -2.792 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.051 1.905 -3.355 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.749 2.600 -2.170 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.795 0.848 -3.082 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.832 1.243 -2.365 1.00 0.00 N ATOM 0 H HIS A 46 13.175 6.600 -3.689 1.00 0.00 H new ATOM 0 HA HIS A 46 15.814 5.520 -3.328 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.938 4.832 -1.918 1.00 0.00 H new ATOM 0 HB3 HIS A 46 13.023 4.312 -3.319 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.450 3.213 -1.623 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.590 -0.166 -3.392 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.574 0.638 -2.013 1.00 0.00 H new ATOM 669 N TRP A 47 14.477 5.278 -6.193 1.00 0.00 N ATOM 670 CA TRP A 47 14.621 4.764 -7.550 1.00 0.00 C ATOM 671 C TRP A 47 16.060 4.339 -7.822 1.00 0.00 C ATOM 672 O TRP A 47 16.330 3.169 -8.087 1.00 0.00 O ATOM 673 CB TRP A 47 14.187 5.821 -8.567 1.00 0.00 C ATOM 674 CG TRP A 47 14.228 5.335 -9.984 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.001 5.826 -10.997 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.462 4.263 -10.544 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.761 5.124 -12.154 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.822 4.160 -11.902 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.509 3.379 -10.031 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.260 3.209 -12.750 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.952 2.437 -10.874 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.330 2.357 -12.221 1.00 0.00 C ATOM 0 H TRP A 47 13.882 6.102 -6.115 1.00 0.00 H new ATOM 0 HA TRP A 47 13.979 3.889 -7.650 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.174 6.147 -8.332 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.833 6.694 -8.471 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.698 6.645 -10.903 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.210 5.294 -13.054 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.213 3.431 -8.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.548 3.146 -13.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.213 1.751 -10.488 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.878 1.608 -12.854 1.00 0.00 H new ATOM 693 N GLU A 48 16.978 5.298 -7.754 1.00 0.00 N ATOM 694 CA GLU A 48 18.389 5.021 -7.993 1.00 0.00 C ATOM 695 C GLU A 48 18.775 3.648 -7.450 1.00 0.00 C ATOM 696 O GLU A 48 19.629 2.963 -8.012 1.00 0.00 O ATOM 697 CB GLU A 48 19.261 6.101 -7.347 1.00 0.00 C ATOM 698 CG GLU A 48 20.746 5.926 -7.617 1.00 0.00 C ATOM 699 CD GLU A 48 21.589 6.994 -6.948 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.370 8.189 -7.233 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.469 6.633 -6.138 1.00 0.00 O ATOM 0 H GLU A 48 16.770 6.272 -7.536 1.00 0.00 H new ATOM 0 HA GLU A 48 18.555 5.026 -9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.946 7.078 -7.714 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.093 6.096 -6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.063 4.944 -7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.922 5.950 -8.693 1.00 0.00 H new ATOM 708 N LYS A 49 18.138 3.254 -6.352 1.00 0.00 N ATOM 709 CA LYS A 49 18.412 1.963 -5.731 1.00 0.00 C ATOM 710 C LYS A 49 17.427 0.905 -6.218 1.00 0.00 C ATOM 711 O LYS A 49 17.783 -0.263 -6.376 1.00 0.00 O ATOM 712 CB LYS A 49 18.338 2.081 -4.207 1.00 0.00 C ATOM 713 CG LYS A 49 19.285 3.119 -3.631 1.00 0.00 C ATOM 714 CD LYS A 49 18.723 3.747 -2.367 1.00 0.00 C ATOM 715 CE LYS A 49 19.746 4.642 -1.686 1.00 0.00 C ATOM 716 NZ LYS A 49 20.775 3.852 -0.954 1.00 0.00 N ATOM 0 H LYS A 49 17.429 3.810 -5.874 1.00 0.00 H new ATOM 0 HA LYS A 49 19.418 1.657 -6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.317 2.333 -3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.563 1.111 -3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.246 2.654 -3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.470 3.896 -4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.835 4.329 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.409 2.962 -1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.233 5.270 -2.432 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.238 5.310 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.424 4.499 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 20.309 3.234 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 21.312 3.271 -1.629 1.00 0.00 H new ATOM 730 N HIS A 50 16.187 1.322 -6.455 1.00 0.00 N ATOM 731 CA HIS A 50 15.151 0.410 -6.927 1.00 0.00 C ATOM 732 C HIS A 50 15.374 0.044 -8.391 1.00 0.00 C ATOM 733 O HIS A 50 15.527 -1.128 -8.732 1.00 0.00 O ATOM 734 CB HIS A 50 13.769 1.040 -6.751 1.00 0.00 C ATOM 735 CG HIS A 50 12.643 0.130 -7.135 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.506 -1.149 -6.639 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.596 0.321 -7.972 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.425 -1.706 -7.154 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.854 -0.834 -7.966 1.00 0.00 N ATOM 0 H HIS A 50 15.875 2.285 -6.328 1.00 0.00 H new ATOM 0 HA HIS A 50 15.205 -0.501 -6.331 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.645 1.339 -5.710 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.713 1.947 -7.352 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.384 1.216 -8.539 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.068 -2.704 -6.947 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.001 -0.993 -8.501 1.00 0.00 H new ATOM 747 N GLY A 51 15.391 1.057 -9.253 1.00 0.00 N ATOM 748 CA GLY A 51 15.595 0.821 -10.670 1.00 0.00 C ATOM 749 C GLY A 51 16.520 -0.350 -10.936 1.00 0.00 C ATOM 750 O GLY A 51 16.327 -1.100 -11.893 1.00 0.00 O ATOM 0 H GLY A 51 15.267 2.036 -8.995 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.632 0.635 -11.146 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.009 1.719 -11.129 1.00 0.00 H new ATOM 754 N LYS A 52 17.531 -0.508 -10.088 1.00 0.00 N ATOM 755 CA LYS A 52 18.491 -1.595 -10.234 1.00 0.00 C ATOM 756 C LYS A 52 17.778 -2.934 -10.387 1.00 0.00 C ATOM 757 O LYS A 52 18.042 -3.688 -11.325 1.00 0.00 O ATOM 758 CB LYS A 52 19.430 -1.640 -9.027 1.00 0.00 C ATOM 759 CG LYS A 52 20.276 -0.388 -8.867 1.00 0.00 C ATOM 760 CD LYS A 52 21.563 -0.678 -8.113 1.00 0.00 C ATOM 761 CE LYS A 52 22.099 0.569 -7.427 1.00 0.00 C ATOM 762 NZ LYS A 52 23.260 0.262 -6.546 1.00 0.00 N ATOM 0 H LYS A 52 17.706 0.104 -9.291 1.00 0.00 H new ATOM 0 HA LYS A 52 19.076 -1.410 -11.135 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.839 -1.787 -8.123 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.088 -2.504 -9.121 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.513 0.020 -9.849 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.705 0.373 -8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.384 -1.455 -7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.312 -1.065 -8.804 1.00 0.00 H new ATOM 0 HE2 LYS A 52 22.398 1.298 -8.180 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.306 1.028 -6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.596 1.138 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.969 -0.414 -5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 24.027 -0.152 -7.114 1.00 0.00 H new ATOM 776 N THR A 53 16.870 -3.226 -9.460 1.00 0.00 N ATOM 777 CA THR A 53 16.118 -4.474 -9.492 1.00 0.00 C ATOM 778 C THR A 53 14.749 -4.274 -10.130 1.00 0.00 C ATOM 779 O THR A 53 14.063 -5.240 -10.467 1.00 0.00 O ATOM 780 CB THR A 53 15.933 -5.054 -8.077 1.00 0.00 C ATOM 781 OG1 THR A 53 15.022 -4.241 -7.329 1.00 0.00 O ATOM 782 CG2 THR A 53 17.265 -5.135 -7.346 1.00 0.00 C ATOM 0 H THR A 53 16.638 -2.614 -8.678 1.00 0.00 H new ATOM 0 HA THR A 53 16.696 -5.177 -10.092 1.00 0.00 H new ATOM 0 HB THR A 53 15.527 -6.061 -8.172 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.909 -4.618 -6.431 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.109 -5.548 -6.349 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.947 -5.778 -7.902 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.695 -4.137 -7.262 1.00 0.00 H new ATOM 790 N CYS A 54 14.356 -3.016 -10.296 1.00 0.00 N ATOM 791 CA CYS A 54 13.067 -2.689 -10.895 1.00 0.00 C ATOM 792 C CYS A 54 12.849 -3.481 -12.181 1.00 0.00 C ATOM 793 O CYS A 54 13.780 -4.081 -12.718 1.00 0.00 O ATOM 794 CB CYS A 54 12.982 -1.189 -11.186 1.00 0.00 C ATOM 795 SG CYS A 54 11.310 -0.609 -11.614 1.00 0.00 S ATOM 0 H CYS A 54 14.912 -2.205 -10.024 1.00 0.00 H new ATOM 0 HA CYS A 54 12.285 -2.959 -10.185 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.333 -0.640 -10.312 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.659 -0.950 -12.006 1.00 0.00 H new ATOM 0 HG CYS A 54 11.314 0.687 -11.720 1.00 0.00 H new