USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 433 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 38 CYS SG : rot 179:sc= 0.0338 USER MOD Set 1.2: A 41 CYS SG : rot -74:sc= -2.46 USER MOD Set 1.3: A 61 CYS SG : rot 38:sc= 0.314 USER MOD Set 1.4: A 63 GLN : amide:sc= 0.372 K(o=-0.25,f=-0.97) USER MOD Set 1.5: A 64 CYS SG : rot -65:sc= 0.274 USER MOD Set 1.6: A 66 THR OG1 : rot 69:sc= 1.21 USER MOD Set 2.1: A 58 THR OG1 : rot -177:sc= 0.0878 USER MOD Set 2.2: A 60 ASN : amide:sc= -1.28 X(o=-1.2,f=-1) USER MOD Set 3.1: A 19 CYS SG : rot 28:sc= -0.888 USER MOD Set 3.2: A 22 CYS SG : rot -44:sc= -0.443 USER MOD Set 3.3: A 46 CYS SG : rot -49:sc= -3! USER MOD Set 3.4: A 49 CYS SG : rot 91:sc= -0.0143! USER MOD Single : A 17 GLN : amide:sc= -6.33! C(o=-6.3!,f=-9.1!) USER MOD Single : A 25 GLN : amide:sc= -0.0849 K(o=-0.085,f=-1.2) USER MOD Single : A 29 THR OG1 : rot -75:sc= 0.523 USER MOD Single : A 39 ASN : amide:sc=-0.00364 K(o=-0.0036,f=-0.61) USER MOD Single : A 50 TYR OH : rot -59:sc= 1.35 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.7!) USER MOD Single : A 65 LYS NZ :NH3+ 166:sc= -0.0063 (180deg=-0.121) USER MOD Single : A 68 TYR OH : rot 30:sc= -0.874 USER MOD Single : A 69 LYS NZ :NH3+ -131:sc= 0.284 (180deg=0) USER MOD Single : A 74 SER OG : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -8.577 17.480 5.181 1.00 0.00 N ATOM 191 CA ASP A 15 -9.530 16.823 4.294 1.00 0.00 C ATOM 192 C ASP A 15 -9.707 15.357 4.677 1.00 0.00 C ATOM 193 O ASP A 15 -10.821 14.835 4.677 1.00 0.00 O ATOM 194 CB ASP A 15 -9.064 16.931 2.841 1.00 0.00 C ATOM 195 CG ASP A 15 -7.670 16.369 2.637 1.00 0.00 C ATOM 196 OD1 ASP A 15 -6.692 17.086 2.935 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.558 15.213 2.178 1.00 0.00 O ATOM 0 HA ASP A 15 -10.492 17.325 4.397 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.765 16.399 2.197 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.080 17.977 2.534 1.00 0.00 H new ATOM 202 N GLY A 16 -8.600 14.697 5.002 1.00 0.00 N ATOM 203 CA GLY A 16 -8.655 13.297 5.380 1.00 0.00 C ATOM 204 C GLY A 16 -7.551 12.479 4.739 1.00 0.00 C ATOM 205 O GLY A 16 -7.091 11.491 5.310 1.00 0.00 O ATOM 0 H GLY A 16 -7.666 15.107 5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.582 13.214 6.464 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.622 12.884 5.093 1.00 0.00 H new ATOM 209 N GLN A 17 -7.127 12.891 3.548 1.00 0.00 N ATOM 210 CA GLN A 17 -6.073 12.187 2.828 1.00 0.00 C ATOM 211 C GLN A 17 -4.939 11.794 3.770 1.00 0.00 C ATOM 212 O GLN A 17 -4.262 10.788 3.557 1.00 0.00 O ATOM 213 CB GLN A 17 -5.531 13.059 1.695 1.00 0.00 C ATOM 214 CG GLN A 17 -6.371 13.002 0.429 1.00 0.00 C ATOM 215 CD GLN A 17 -6.618 11.584 -0.045 1.00 0.00 C ATOM 216 OE1 GLN A 17 -5.901 10.657 0.334 1.00 0.00 O ATOM 217 NE2 GLN A 17 -7.635 11.406 -0.880 1.00 0.00 N ATOM 0 H GLN A 17 -7.497 13.708 3.062 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.501 11.278 2.405 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.475 14.092 2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.514 12.745 1.461 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.328 13.492 0.610 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.870 13.563 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.204 12.202 -1.168 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.848 10.473 -1.233 1.00 0.00 H new ATOM 226 N PHE A 18 -4.738 12.594 4.811 1.00 0.00 N ATOM 227 CA PHE A 18 -3.685 12.331 5.785 1.00 0.00 C ATOM 228 C PHE A 18 -3.857 10.951 6.413 1.00 0.00 C ATOM 229 O PHE A 18 -4.861 10.676 7.070 1.00 0.00 O ATOM 230 CB PHE A 18 -3.690 13.404 6.877 1.00 0.00 C ATOM 231 CG PHE A 18 -3.489 14.796 6.350 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.563 15.539 5.889 1.00 0.00 C ATOM 233 CD2 PHE A 18 -2.224 15.361 6.315 1.00 0.00 C ATOM 234 CE1 PHE A 18 -4.381 16.821 5.404 1.00 0.00 C ATOM 235 CE2 PHE A 18 -2.036 16.642 5.832 1.00 0.00 C ATOM 236 CZ PHE A 18 -3.115 17.372 5.374 1.00 0.00 C ATOM 0 H PHE A 18 -5.290 13.430 5.002 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.728 12.357 5.263 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.638 13.361 7.414 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.904 13.180 7.599 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.555 15.112 5.909 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.376 14.794 6.669 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.227 17.390 5.049 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.046 17.072 5.813 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.969 18.372 4.993 1.00 0.00 H new ATOM 246 N CYS A 19 -2.870 10.086 6.204 1.00 0.00 N ATOM 247 CA CYS A 19 -2.910 8.733 6.747 1.00 0.00 C ATOM 248 C CYS A 19 -3.344 8.747 8.210 1.00 0.00 C ATOM 249 O CYS A 19 -3.106 9.717 8.928 1.00 0.00 O ATOM 250 CB CYS A 19 -1.539 8.068 6.616 1.00 0.00 C ATOM 251 SG CYS A 19 -1.430 6.429 7.404 1.00 0.00 S ATOM 0 H CYS A 19 -2.032 10.298 5.662 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.640 8.160 6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.295 7.968 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.786 8.722 7.056 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.604 5.872 7.410 1.00 0.00 H new ATOM 256 N GLU A 20 -3.982 7.664 8.642 1.00 0.00 N ATOM 257 CA GLU A 20 -4.449 7.552 10.019 1.00 0.00 C ATOM 258 C GLU A 20 -3.524 6.655 10.836 1.00 0.00 C ATOM 259 O GLU A 20 -3.241 6.934 12.002 1.00 0.00 O ATOM 260 CB GLU A 20 -5.875 6.999 10.054 1.00 0.00 C ATOM 261 CG GLU A 20 -6.946 8.070 9.928 1.00 0.00 C ATOM 262 CD GLU A 20 -7.288 8.712 11.259 1.00 0.00 C ATOM 263 OE1 GLU A 20 -7.725 7.982 12.174 1.00 0.00 O ATOM 264 OE2 GLU A 20 -7.120 9.942 11.386 1.00 0.00 O ATOM 0 H GLU A 20 -4.187 6.852 8.059 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.443 8.549 10.460 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.996 6.279 9.245 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.023 6.457 10.988 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.606 8.839 9.235 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.846 7.630 9.499 1.00 0.00 H new ATOM 271 N ILE A 21 -3.057 5.576 10.217 1.00 0.00 N ATOM 272 CA ILE A 21 -2.164 4.638 10.886 1.00 0.00 C ATOM 273 C ILE A 21 -1.037 5.371 11.606 1.00 0.00 C ATOM 274 O ILE A 21 -0.948 5.342 12.834 1.00 0.00 O ATOM 275 CB ILE A 21 -1.554 3.634 9.890 1.00 0.00 C ATOM 276 CG1 ILE A 21 -2.659 2.834 9.197 1.00 0.00 C ATOM 277 CG2 ILE A 21 -0.587 2.701 10.604 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.153 1.941 8.087 1.00 0.00 C ATOM 0 H ILE A 21 -3.282 5.330 9.253 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.765 4.095 11.615 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.002 4.188 9.131 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.173 2.222 9.938 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.396 3.526 8.788 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.164 1.997 9.887 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.215 3.285 11.056 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.118 2.152 11.381 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.991 1.405 7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.664 2.549 7.325 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.439 1.225 8.493 1.00 0.00 H new ATOM 290 N CYS A 22 -0.178 6.029 10.835 1.00 0.00 N ATOM 291 CA CYS A 22 0.943 6.771 11.398 1.00 0.00 C ATOM 292 C CYS A 22 0.605 8.253 11.526 1.00 0.00 C ATOM 293 O CYS A 22 0.854 8.871 12.560 1.00 0.00 O ATOM 294 CB CYS A 22 2.188 6.594 10.526 1.00 0.00 C ATOM 295 SG CYS A 22 2.042 7.323 8.864 1.00 0.00 S ATOM 0 H CYS A 22 -0.237 6.063 9.817 1.00 0.00 H new ATOM 0 HA CYS A 22 1.145 6.375 12.393 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.041 7.043 11.034 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.400 5.530 10.427 1.00 0.00 H new ATOM 0 HG CYS A 22 0.880 7.028 8.361 1.00 0.00 H new ATOM 300 N GLY A 23 0.035 8.818 10.466 1.00 0.00 N ATOM 301 CA GLY A 23 -0.328 10.223 10.479 1.00 0.00 C ATOM 302 C GLY A 23 0.163 10.961 9.250 1.00 0.00 C ATOM 303 O GLY A 23 -0.555 11.787 8.685 1.00 0.00 O ATOM 0 H GLY A 23 -0.182 8.328 9.598 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.412 10.314 10.544 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.086 10.694 11.371 1.00 0.00 H new ATOM 307 N ASP A 24 1.389 10.665 8.834 1.00 0.00 N ATOM 308 CA ASP A 24 1.976 11.307 7.663 1.00 0.00 C ATOM 309 C ASP A 24 0.913 11.581 6.604 1.00 0.00 C ATOM 310 O ASP A 24 -0.070 10.849 6.494 1.00 0.00 O ATOM 311 CB ASP A 24 3.084 10.431 7.077 1.00 0.00 C ATOM 312 CG ASP A 24 4.336 10.431 7.933 1.00 0.00 C ATOM 313 OD1 ASP A 24 4.207 10.348 9.172 1.00 0.00 O ATOM 314 OD2 ASP A 24 5.444 10.513 7.363 1.00 0.00 O ATOM 0 H ASP A 24 1.996 9.984 9.290 1.00 0.00 H new ATOM 0 HA ASP A 24 2.404 12.259 7.977 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.719 9.409 6.973 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.332 10.785 6.076 1.00 0.00 H new ATOM 319 N GLN A 25 1.117 12.641 5.828 1.00 0.00 N ATOM 320 CA GLN A 25 0.175 13.012 4.779 1.00 0.00 C ATOM 321 C GLN A 25 0.361 12.136 3.545 1.00 0.00 C ATOM 322 O GLN A 25 1.401 12.186 2.888 1.00 0.00 O ATOM 323 CB GLN A 25 0.350 14.485 4.405 1.00 0.00 C ATOM 324 CG GLN A 25 -0.583 14.946 3.297 1.00 0.00 C ATOM 325 CD GLN A 25 -0.286 16.359 2.834 1.00 0.00 C ATOM 326 OE1 GLN A 25 0.022 17.236 3.641 1.00 0.00 O ATOM 327 NE2 GLN A 25 -0.377 16.586 1.529 1.00 0.00 N ATOM 0 H GLN A 25 1.926 13.257 5.906 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.834 12.859 5.161 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.181 15.099 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.381 14.652 4.094 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.499 14.265 2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.613 14.892 3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.636 15.829 0.896 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.188 17.518 1.159 1.00 0.00 H new ATOM 336 N ILE A 26 -0.652 11.333 3.237 1.00 0.00 N ATOM 337 CA ILE A 26 -0.599 10.446 2.081 1.00 0.00 C ATOM 338 C ILE A 26 -0.240 11.216 0.814 1.00 0.00 C ATOM 339 O ILE A 26 -1.102 11.820 0.177 1.00 0.00 O ATOM 340 CB ILE A 26 -1.941 9.722 1.866 1.00 0.00 C ATOM 341 CG1 ILE A 26 -2.310 8.906 3.107 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.867 8.825 0.639 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.654 8.221 3.001 1.00 0.00 C ATOM 0 H ILE A 26 -1.519 11.278 3.772 1.00 0.00 H new ATOM 0 HA ILE A 26 0.175 9.706 2.285 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.718 10.469 1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.540 8.154 3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.314 9.563 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.823 8.320 0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.644 9.429 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.081 8.083 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.850 7.661 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.434 8.969 2.859 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.648 7.538 2.152 1.00 0.00 H new ATOM 355 N GLY A 27 1.039 11.187 0.453 1.00 0.00 N ATOM 356 CA GLY A 27 1.490 11.883 -0.738 1.00 0.00 C ATOM 357 C GLY A 27 0.790 11.399 -1.992 1.00 0.00 C ATOM 358 O GLY A 27 -0.373 10.996 -1.947 1.00 0.00 O ATOM 0 H GLY A 27 1.771 10.694 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.316 12.952 -0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.566 11.746 -0.850 1.00 0.00 H new ATOM 362 N LEU A 28 1.498 11.440 -3.116 1.00 0.00 N ATOM 363 CA LEU A 28 0.937 11.004 -4.390 1.00 0.00 C ATOM 364 C LEU A 28 1.578 9.698 -4.848 1.00 0.00 C ATOM 365 O LEU A 28 2.681 9.351 -4.422 1.00 0.00 O ATOM 366 CB LEU A 28 1.137 12.084 -5.454 1.00 0.00 C ATOM 367 CG LEU A 28 0.485 13.437 -5.168 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.854 14.446 -6.244 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.026 13.291 -5.066 1.00 0.00 C ATOM 0 H LEU A 28 2.461 11.771 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.131 10.834 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.207 12.240 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.749 11.709 -6.401 1.00 0.00 H new ATOM 0 HG LEU A 28 0.859 13.803 -4.212 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.381 15.403 -6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.936 14.573 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.510 14.086 -7.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.473 14.264 -4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.418 12.901 -6.005 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.271 12.603 -4.257 1.00 0.00 H new ATOM 381 N THR A 29 0.881 8.976 -5.720 1.00 0.00 N ATOM 382 CA THR A 29 1.382 7.709 -6.238 1.00 0.00 C ATOM 383 C THR A 29 2.609 7.921 -7.117 1.00 0.00 C ATOM 384 O THR A 29 3.061 9.050 -7.308 1.00 0.00 O ATOM 385 CB THR A 29 0.304 6.968 -7.050 1.00 0.00 C ATOM 386 OG1 THR A 29 -0.048 7.733 -8.209 1.00 0.00 O ATOM 387 CG2 THR A 29 -0.936 6.720 -6.204 1.00 0.00 C ATOM 0 H THR A 29 -0.033 9.248 -6.082 1.00 0.00 H new ATOM 0 HA THR A 29 1.657 7.102 -5.376 1.00 0.00 H new ATOM 0 HB THR A 29 0.711 6.006 -7.360 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.614 8.488 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.683 6.195 -6.799 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.670 6.113 -5.338 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.344 7.673 -5.868 1.00 0.00 H new ATOM 395 N VAL A 30 3.144 6.828 -7.652 1.00 0.00 N ATOM 396 CA VAL A 30 4.319 6.895 -8.514 1.00 0.00 C ATOM 397 C VAL A 30 4.026 7.690 -9.781 1.00 0.00 C ATOM 398 O VAL A 30 4.930 8.264 -10.387 1.00 0.00 O ATOM 399 CB VAL A 30 4.808 5.487 -8.905 1.00 0.00 C ATOM 400 CG1 VAL A 30 6.037 5.578 -9.796 1.00 0.00 C ATOM 401 CG2 VAL A 30 5.100 4.660 -7.663 1.00 0.00 C ATOM 0 H VAL A 30 2.783 5.886 -7.504 1.00 0.00 H new ATOM 0 HA VAL A 30 5.101 7.399 -7.946 1.00 0.00 H new ATOM 0 HB VAL A 30 4.017 4.989 -9.466 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.368 4.574 -10.062 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.789 6.131 -10.702 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.835 6.094 -9.263 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.444 3.669 -7.958 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.873 5.151 -7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.192 4.566 -7.067 1.00 0.00 H new ATOM 411 N GLU A 31 2.757 7.719 -10.175 1.00 0.00 N ATOM 412 CA GLU A 31 2.346 8.445 -11.371 1.00 0.00 C ATOM 413 C GLU A 31 2.007 9.895 -11.038 1.00 0.00 C ATOM 414 O GLU A 31 2.517 10.823 -11.664 1.00 0.00 O ATOM 415 CB GLU A 31 1.138 7.763 -12.018 1.00 0.00 C ATOM 416 CG GLU A 31 1.513 6.695 -13.031 1.00 0.00 C ATOM 417 CD GLU A 31 0.476 6.542 -14.128 1.00 0.00 C ATOM 418 OE1 GLU A 31 -0.684 6.214 -13.804 1.00 0.00 O ATOM 419 OE2 GLU A 31 0.826 6.749 -15.308 1.00 0.00 O ATOM 0 H GLU A 31 1.996 7.249 -9.684 1.00 0.00 H new ATOM 0 HA GLU A 31 3.179 8.437 -12.074 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.525 7.312 -11.238 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.525 8.518 -12.509 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.475 6.945 -13.478 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.638 5.741 -12.519 1.00 0.00 H new ATOM 426 N GLY A 32 1.141 10.082 -10.047 1.00 0.00 N ATOM 427 CA GLY A 32 0.747 11.421 -9.648 1.00 0.00 C ATOM 428 C GLY A 32 -0.594 11.445 -8.942 1.00 0.00 C ATOM 429 O GLY A 32 -0.845 12.309 -8.102 1.00 0.00 O ATOM 0 H GLY A 32 0.705 9.330 -9.513 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.508 11.839 -8.989 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.702 12.061 -10.529 1.00 0.00 H new ATOM 433 N ASP A 33 -1.458 10.496 -9.285 1.00 0.00 N ATOM 434 CA ASP A 33 -2.781 10.412 -8.678 1.00 0.00 C ATOM 435 C ASP A 33 -2.676 10.201 -7.171 1.00 0.00 C ATOM 436 O ASP A 33 -1.660 9.718 -6.671 1.00 0.00 O ATOM 437 CB ASP A 33 -3.584 9.274 -9.311 1.00 0.00 C ATOM 438 CG ASP A 33 -3.753 9.447 -10.807 1.00 0.00 C ATOM 439 OD1 ASP A 33 -2.767 9.233 -11.544 1.00 0.00 O ATOM 440 OD2 ASP A 33 -4.870 9.795 -11.242 1.00 0.00 O ATOM 0 H ASP A 33 -1.266 9.774 -9.980 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.297 11.355 -8.859 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.084 8.326 -9.112 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.566 9.221 -8.841 1.00 0.00 H new ATOM 445 N LEU A 34 -3.732 10.566 -6.453 1.00 0.00 N ATOM 446 CA LEU A 34 -3.759 10.417 -5.002 1.00 0.00 C ATOM 447 C LEU A 34 -3.640 8.950 -4.602 1.00 0.00 C ATOM 448 O LEU A 34 -4.329 8.089 -5.149 1.00 0.00 O ATOM 449 CB LEU A 34 -5.050 11.009 -4.432 1.00 0.00 C ATOM 450 CG LEU A 34 -5.129 11.106 -2.908 1.00 0.00 C ATOM 451 CD1 LEU A 34 -5.286 9.724 -2.294 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.894 11.801 -2.353 1.00 0.00 C ATOM 0 H LEU A 34 -4.581 10.967 -6.852 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.906 10.957 -4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.182 12.008 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.888 10.406 -4.781 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.004 11.700 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.341 9.812 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.200 9.262 -2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.430 9.106 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.967 11.861 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.004 11.234 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.825 12.806 -2.768 1.00 0.00 H new ATOM 464 N PHE A 35 -2.762 8.672 -3.644 1.00 0.00 N ATOM 465 CA PHE A 35 -2.553 7.309 -3.170 1.00 0.00 C ATOM 466 C PHE A 35 -3.603 6.928 -2.130 1.00 0.00 C ATOM 467 O PHE A 35 -3.513 7.321 -0.967 1.00 0.00 O ATOM 468 CB PHE A 35 -1.152 7.163 -2.573 1.00 0.00 C ATOM 469 CG PHE A 35 -0.843 5.771 -2.103 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.290 4.840 -2.968 1.00 0.00 C ATOM 471 CD2 PHE A 35 -1.104 5.392 -0.796 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.005 3.558 -2.539 1.00 0.00 C ATOM 473 CE2 PHE A 35 -0.821 4.111 -0.361 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.269 3.193 -1.233 1.00 0.00 C ATOM 0 H PHE A 35 -2.184 9.373 -3.181 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.649 6.636 -4.022 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.415 7.458 -3.320 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.049 7.852 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.079 5.120 -3.990 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.534 6.106 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.424 2.842 -3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.031 3.828 0.660 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.044 2.192 -0.895 1.00 0.00 H new ATOM 484 N VAL A 36 -4.601 6.161 -2.559 1.00 0.00 N ATOM 485 CA VAL A 36 -5.668 5.725 -1.667 1.00 0.00 C ATOM 486 C VAL A 36 -5.570 4.231 -1.380 1.00 0.00 C ATOM 487 O VAL A 36 -6.136 3.412 -2.103 1.00 0.00 O ATOM 488 CB VAL A 36 -7.056 6.033 -2.260 1.00 0.00 C ATOM 489 CG1 VAL A 36 -7.114 5.621 -3.723 1.00 0.00 C ATOM 490 CG2 VAL A 36 -8.144 5.336 -1.458 1.00 0.00 C ATOM 0 H VAL A 36 -4.692 5.829 -3.519 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.548 6.279 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.227 7.108 -2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.102 5.846 -4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.359 6.170 -4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.923 4.551 -3.808 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.118 5.564 -1.891 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.980 4.259 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.115 5.685 -0.426 1.00 0.00 H new ATOM 500 N ALA A 37 -4.847 3.884 -0.320 1.00 0.00 N ATOM 501 CA ALA A 37 -4.677 2.488 0.064 1.00 0.00 C ATOM 502 C ALA A 37 -5.970 1.704 -0.128 1.00 0.00 C ATOM 503 O ALA A 37 -6.036 0.785 -0.945 1.00 0.00 O ATOM 504 CB ALA A 37 -4.208 2.392 1.508 1.00 0.00 C ATOM 0 H ALA A 37 -4.370 4.550 0.288 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.918 2.049 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.085 1.344 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.255 2.910 1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.948 2.854 2.162 1.00 0.00 H new ATOM 510 N CYS A 38 -6.998 2.072 0.630 1.00 0.00 N ATOM 511 CA CYS A 38 -8.290 1.402 0.545 1.00 0.00 C ATOM 512 C CYS A 38 -9.369 2.362 0.052 1.00 0.00 C ATOM 513 O CYS A 38 -9.514 3.468 0.572 1.00 0.00 O ATOM 514 CB CYS A 38 -8.684 0.832 1.910 1.00 0.00 C ATOM 515 SG CYS A 38 -9.963 -0.462 1.834 1.00 0.00 S ATOM 0 H CYS A 38 -6.961 2.831 1.310 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.201 0.585 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.796 0.422 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.042 1.645 2.542 1.00 0.00 H new ATOM 0 HG CYS A 38 -10.217 -0.892 3.034 1.00 0.00 H new ATOM 520 N ASN A 39 -10.123 1.931 -0.953 1.00 0.00 N ATOM 521 CA ASN A 39 -11.188 2.752 -1.517 1.00 0.00 C ATOM 522 C ASN A 39 -12.557 2.244 -1.075 1.00 0.00 C ATOM 523 O ASN A 39 -13.477 3.030 -0.849 1.00 0.00 O ATOM 524 CB ASN A 39 -11.102 2.757 -3.045 1.00 0.00 C ATOM 525 CG ASN A 39 -11.821 3.942 -3.660 1.00 0.00 C ATOM 526 OD1 ASN A 39 -11.597 5.088 -3.270 1.00 0.00 O ATOM 527 ND2 ASN A 39 -12.689 3.671 -4.627 1.00 0.00 N ATOM 0 H ASN A 39 -10.016 1.017 -1.394 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.062 3.770 -1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.055 2.774 -3.347 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.531 1.833 -3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -13.202 4.428 -5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -12.843 2.706 -4.918 1.00 0.00 H new ATOM 534 N GLU A 40 -12.684 0.926 -0.954 1.00 0.00 N ATOM 535 CA GLU A 40 -13.941 0.315 -0.540 1.00 0.00 C ATOM 536 C GLU A 40 -14.525 1.039 0.670 1.00 0.00 C ATOM 537 O GLU A 40 -15.661 1.515 0.634 1.00 0.00 O ATOM 538 CB GLU A 40 -13.730 -1.164 -0.209 1.00 0.00 C ATOM 539 CG GLU A 40 -14.956 -2.025 -0.460 1.00 0.00 C ATOM 540 CD GLU A 40 -15.073 -2.466 -1.907 1.00 0.00 C ATOM 541 OE1 GLU A 40 -14.729 -1.665 -2.801 1.00 0.00 O ATOM 542 OE2 GLU A 40 -15.508 -3.612 -2.144 1.00 0.00 O ATOM 0 H GLU A 40 -11.932 0.262 -1.137 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.646 0.398 -1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.900 -1.546 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.440 -1.256 0.838 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.915 -2.905 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -15.850 -1.468 -0.180 1.00 0.00 H new ATOM 549 N CYS A 41 -13.742 1.119 1.740 1.00 0.00 N ATOM 550 CA CYS A 41 -14.180 1.784 2.961 1.00 0.00 C ATOM 551 C CYS A 41 -13.680 3.225 3.005 1.00 0.00 C ATOM 552 O CYS A 41 -14.403 4.132 3.417 1.00 0.00 O ATOM 553 CB CYS A 41 -13.679 1.021 4.189 1.00 0.00 C ATOM 554 SG CYS A 41 -11.982 1.453 4.692 1.00 0.00 S ATOM 0 H CYS A 41 -12.800 0.731 1.786 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.270 1.796 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.354 1.213 5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.724 -0.048 3.982 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.135 0.929 3.856 1.00 0.00 H new ATOM 559 N GLY A 42 -12.438 3.429 2.577 1.00 0.00 N ATOM 560 CA GLY A 42 -11.862 4.761 2.575 1.00 0.00 C ATOM 561 C GLY A 42 -10.881 4.970 3.711 1.00 0.00 C ATOM 562 O GLY A 42 -10.834 6.043 4.312 1.00 0.00 O ATOM 0 H GLY A 42 -11.820 2.695 2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.355 4.933 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.661 5.499 2.648 1.00 0.00 H new ATOM 566 N PHE A 43 -10.094 3.940 4.008 1.00 0.00 N ATOM 567 CA PHE A 43 -9.110 4.015 5.081 1.00 0.00 C ATOM 568 C PHE A 43 -7.842 4.721 4.609 1.00 0.00 C ATOM 569 O PHE A 43 -7.140 4.256 3.711 1.00 0.00 O ATOM 570 CB PHE A 43 -8.768 2.612 5.586 1.00 0.00 C ATOM 571 CG PHE A 43 -7.931 2.611 6.834 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.286 3.392 7.922 1.00 0.00 C ATOM 573 CD2 PHE A 43 -6.790 1.829 6.918 1.00 0.00 C ATOM 574 CE1 PHE A 43 -7.517 3.393 9.071 1.00 0.00 C ATOM 575 CE2 PHE A 43 -6.017 1.827 8.064 1.00 0.00 C ATOM 576 CZ PHE A 43 -6.382 2.609 9.142 1.00 0.00 C ATOM 0 H PHE A 43 -10.119 3.044 3.520 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.543 4.593 5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.693 2.068 5.778 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.238 2.072 4.802 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.173 4.006 7.872 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.501 1.214 6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.804 4.006 9.912 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.129 1.215 8.116 1.00 0.00 H new ATOM 0 HZ PHE A 43 -5.781 2.608 10.039 1.00 0.00 H new ATOM 586 N PRO A 44 -7.542 5.873 5.227 1.00 0.00 N ATOM 587 CA PRO A 44 -6.359 6.668 4.888 1.00 0.00 C ATOM 588 C PRO A 44 -5.062 5.989 5.312 1.00 0.00 C ATOM 589 O PRO A 44 -4.665 6.059 6.475 1.00 0.00 O ATOM 590 CB PRO A 44 -6.565 7.965 5.674 1.00 0.00 C ATOM 591 CG PRO A 44 -7.437 7.579 6.819 1.00 0.00 C ATOM 592 CD PRO A 44 -8.334 6.487 6.306 1.00 0.00 C ATOM 0 HA PRO A 44 -6.263 6.816 3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.615 8.374 6.020 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.036 8.731 5.058 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.842 7.231 7.663 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.020 8.430 7.170 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.576 5.766 7.087 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.279 6.884 5.935 1.00 0.00 H new ATOM 600 N ALA A 45 -4.405 5.330 4.363 1.00 0.00 N ATOM 601 CA ALA A 45 -3.151 4.640 4.638 1.00 0.00 C ATOM 602 C ALA A 45 -2.099 4.972 3.586 1.00 0.00 C ATOM 603 O ALA A 45 -2.258 4.644 2.410 1.00 0.00 O ATOM 604 CB ALA A 45 -3.380 3.137 4.704 1.00 0.00 C ATOM 0 H ALA A 45 -4.721 5.260 3.396 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.780 4.983 5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.435 2.634 4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.092 2.912 5.498 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.777 2.787 3.751 1.00 0.00 H new ATOM 610 N CYS A 46 -1.024 5.624 4.016 1.00 0.00 N ATOM 611 CA CYS A 46 0.055 6.002 3.111 1.00 0.00 C ATOM 612 C CYS A 46 0.626 4.776 2.404 1.00 0.00 C ATOM 613 O CYS A 46 0.130 3.662 2.573 1.00 0.00 O ATOM 614 CB CYS A 46 1.163 6.725 3.879 1.00 0.00 C ATOM 615 SG CYS A 46 1.873 5.755 5.248 1.00 0.00 S ATOM 0 H CYS A 46 -0.877 5.902 4.986 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.354 6.676 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.960 6.989 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.765 7.658 4.277 1.00 0.00 H new ATOM 0 HG CYS A 46 0.914 5.279 5.985 1.00 0.00 H new ATOM 620 N ARG A 47 1.672 4.990 1.613 1.00 0.00 N ATOM 621 CA ARG A 47 2.311 3.904 0.880 1.00 0.00 C ATOM 622 C ARG A 47 3.013 2.943 1.835 1.00 0.00 C ATOM 623 O ARG A 47 2.795 1.732 1.808 1.00 0.00 O ATOM 624 CB ARG A 47 3.315 4.462 -0.130 1.00 0.00 C ATOM 625 CG ARG A 47 3.341 3.704 -1.446 1.00 0.00 C ATOM 626 CD ARG A 47 4.390 4.266 -2.393 1.00 0.00 C ATOM 627 NE ARG A 47 4.005 5.572 -2.922 1.00 0.00 N ATOM 628 CZ ARG A 47 4.743 6.261 -3.786 1.00 0.00 C ATOM 629 NH1 ARG A 47 5.897 5.770 -4.217 1.00 0.00 N ATOM 630 NH2 ARG A 47 4.325 7.442 -4.223 1.00 0.00 N ATOM 0 H ARG A 47 2.095 5.906 1.463 1.00 0.00 H new ATOM 0 HA ARG A 47 1.536 3.355 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.076 5.507 -0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.311 4.441 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 47 3.548 2.651 -1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.359 3.756 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.342 4.353 -1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.543 3.571 -3.219 1.00 0.00 H new ATOM 0 HE ARG A 47 3.122 5.977 -2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.220 4.861 -3.885 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.461 6.301 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.437 7.822 -3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 47 4.892 7.970 -4.886 1.00 0.00 H new ATOM 644 N PRO A 48 3.878 3.495 2.699 1.00 0.00 N ATOM 645 CA PRO A 48 4.631 2.705 3.678 1.00 0.00 C ATOM 646 C PRO A 48 3.738 2.144 4.779 1.00 0.00 C ATOM 647 O PRO A 48 4.225 1.656 5.800 1.00 0.00 O ATOM 648 CB PRO A 48 5.625 3.714 4.259 1.00 0.00 C ATOM 649 CG PRO A 48 4.976 5.041 4.063 1.00 0.00 C ATOM 650 CD PRO A 48 4.188 4.932 2.787 1.00 0.00 C ATOM 0 HA PRO A 48 5.103 1.834 3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.816 3.519 5.314 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.586 3.664 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.326 5.286 4.903 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.721 5.834 3.995 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.282 5.537 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.766 5.272 1.928 1.00 0.00 H new ATOM 658 N CYS A 49 2.428 2.214 4.566 1.00 0.00 N ATOM 659 CA CYS A 49 1.466 1.713 5.540 1.00 0.00 C ATOM 660 C CYS A 49 0.634 0.578 4.948 1.00 0.00 C ATOM 661 O CYS A 49 0.251 -0.357 5.652 1.00 0.00 O ATOM 662 CB CYS A 49 0.547 2.843 6.009 1.00 0.00 C ATOM 663 SG CYS A 49 1.104 3.669 7.534 1.00 0.00 S ATOM 0 H CYS A 49 2.008 2.613 3.726 1.00 0.00 H new ATOM 0 HA CYS A 49 2.020 1.326 6.395 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.467 3.585 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.453 2.440 6.171 1.00 0.00 H new ATOM 0 HG CYS A 49 1.868 4.675 7.228 1.00 0.00 H new ATOM 668 N TYR A 50 0.358 0.668 3.652 1.00 0.00 N ATOM 669 CA TYR A 50 -0.430 -0.348 2.966 1.00 0.00 C ATOM 670 C TYR A 50 0.414 -1.585 2.673 1.00 0.00 C ATOM 671 O TYR A 50 0.040 -2.703 3.027 1.00 0.00 O ATOM 672 CB TYR A 50 -1.002 0.213 1.663 1.00 0.00 C ATOM 673 CG TYR A 50 -1.683 -0.827 0.803 1.00 0.00 C ATOM 674 CD1 TYR A 50 -0.943 -1.783 0.117 1.00 0.00 C ATOM 675 CD2 TYR A 50 -3.067 -0.855 0.677 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.562 -2.735 -0.671 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.693 -1.805 -0.107 1.00 0.00 C ATOM 678 CZ TYR A 50 -2.937 -2.742 -0.779 1.00 0.00 C ATOM 679 OH TYR A 50 -3.556 -3.689 -1.561 1.00 0.00 O ATOM 0 H TYR A 50 0.669 1.435 3.055 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.252 -0.637 3.621 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.717 1.001 1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.197 0.674 1.091 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.134 -1.782 0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.663 -0.122 1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -0.972 -3.469 -1.199 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.770 -1.814 -0.193 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.230 -3.616 -2.482 1.00 0.00 H new ATOM 689 N GLU A 51 1.554 -1.376 2.023 1.00 0.00 N ATOM 690 CA GLU A 51 2.451 -2.473 1.681 1.00 0.00 C ATOM 691 C GLU A 51 2.677 -3.385 2.884 1.00 0.00 C ATOM 692 O GLU A 51 2.363 -4.575 2.842 1.00 0.00 O ATOM 693 CB GLU A 51 3.791 -1.930 1.181 1.00 0.00 C ATOM 694 CG GLU A 51 3.679 -1.117 -0.098 1.00 0.00 C ATOM 695 CD GLU A 51 4.798 -0.104 -0.245 1.00 0.00 C ATOM 696 OE1 GLU A 51 5.927 -0.512 -0.588 1.00 0.00 O ATOM 697 OE2 GLU A 51 4.543 1.098 -0.019 1.00 0.00 O ATOM 0 H GLU A 51 1.878 -0.457 1.723 1.00 0.00 H new ATOM 0 HA GLU A 51 1.984 -3.055 0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.235 -1.309 1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.472 -2.765 1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.689 -1.791 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.720 -0.598 -0.112 1.00 0.00 H new ATOM 704 N TYR A 52 3.224 -2.819 3.954 1.00 0.00 N ATOM 705 CA TYR A 52 3.496 -3.580 5.167 1.00 0.00 C ATOM 706 C TYR A 52 2.327 -4.502 5.505 1.00 0.00 C ATOM 707 O TYR A 52 2.484 -5.720 5.573 1.00 0.00 O ATOM 708 CB TYR A 52 3.769 -2.634 6.338 1.00 0.00 C ATOM 709 CG TYR A 52 3.407 -3.218 7.685 1.00 0.00 C ATOM 710 CD1 TYR A 52 4.144 -4.259 8.234 1.00 0.00 C ATOM 711 CD2 TYR A 52 2.328 -2.726 8.409 1.00 0.00 C ATOM 712 CE1 TYR A 52 3.816 -4.796 9.464 1.00 0.00 C ATOM 713 CE2 TYR A 52 1.993 -3.256 9.641 1.00 0.00 C ATOM 714 CZ TYR A 52 2.741 -4.290 10.164 1.00 0.00 C ATOM 715 OH TYR A 52 2.412 -4.821 11.390 1.00 0.00 O ATOM 0 H TYR A 52 3.488 -1.835 4.006 1.00 0.00 H new ATOM 0 HA TYR A 52 4.380 -4.193 4.990 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.826 -2.367 6.339 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.207 -1.712 6.188 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.988 -4.656 7.690 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.741 -1.916 8.002 1.00 0.00 H new ATOM 0 HE1 TYR A 52 4.398 -5.607 9.875 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.151 -2.863 10.191 1.00 0.00 H new ATOM 0 HH TYR A 52 1.631 -4.352 11.751 1.00 0.00 H new ATOM 725 N GLU A 53 1.156 -3.908 5.714 1.00 0.00 N ATOM 726 CA GLU A 53 -0.039 -4.675 6.045 1.00 0.00 C ATOM 727 C GLU A 53 -0.066 -5.997 5.283 1.00 0.00 C ATOM 728 O GLU A 53 -0.591 -6.997 5.772 1.00 0.00 O ATOM 729 CB GLU A 53 -1.297 -3.864 5.726 1.00 0.00 C ATOM 730 CG GLU A 53 -2.580 -4.510 6.222 1.00 0.00 C ATOM 731 CD GLU A 53 -2.804 -4.300 7.706 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.825 -3.984 8.414 1.00 0.00 O ATOM 733 OE2 GLU A 53 -3.957 -4.451 8.161 1.00 0.00 O ATOM 0 H GLU A 53 1.010 -2.900 5.660 1.00 0.00 H new ATOM 0 HA GLU A 53 -0.016 -4.892 7.113 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.203 -2.874 6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.365 -3.723 4.647 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.426 -4.100 5.669 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.549 -5.579 6.011 1.00 0.00 H new ATOM 740 N ARG A 54 0.503 -5.992 4.082 1.00 0.00 N ATOM 741 CA ARG A 54 0.543 -7.189 3.251 1.00 0.00 C ATOM 742 C ARG A 54 1.874 -7.917 3.409 1.00 0.00 C ATOM 743 O ARG A 54 1.936 -9.144 3.326 1.00 0.00 O ATOM 744 CB ARG A 54 0.321 -6.823 1.782 1.00 0.00 C ATOM 745 CG ARG A 54 -1.142 -6.807 1.372 1.00 0.00 C ATOM 746 CD ARG A 54 -1.358 -5.988 0.109 1.00 0.00 C ATOM 747 NE ARG A 54 -0.490 -6.423 -0.981 1.00 0.00 N ATOM 748 CZ ARG A 54 -0.760 -7.461 -1.765 1.00 0.00 C ATOM 749 NH1 ARG A 54 -1.867 -8.166 -1.580 1.00 0.00 N ATOM 750 NH2 ARG A 54 0.080 -7.796 -2.737 1.00 0.00 N ATOM 0 H ARG A 54 0.943 -5.173 3.663 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.256 -7.854 3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.753 -5.841 1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.858 -7.534 1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.486 -7.828 1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.743 -6.394 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.399 -6.070 -0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.171 -4.936 0.323 1.00 0.00 H new ATOM 0 HE ARG A 54 0.370 -5.902 -1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.515 -7.912 -0.834 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.071 -8.962 -2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.933 -7.256 -2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.128 -8.593 -3.339 1.00 0.00 H new ATOM 764 N ARG A 55 2.937 -7.153 3.638 1.00 0.00 N ATOM 765 CA ARG A 55 4.267 -7.725 3.807 1.00 0.00 C ATOM 766 C ARG A 55 4.346 -8.549 5.089 1.00 0.00 C ATOM 767 O ARG A 55 4.550 -9.761 5.046 1.00 0.00 O ATOM 768 CB ARG A 55 5.322 -6.617 3.834 1.00 0.00 C ATOM 769 CG ARG A 55 6.743 -7.124 3.647 1.00 0.00 C ATOM 770 CD ARG A 55 7.296 -7.719 4.933 1.00 0.00 C ATOM 771 NE ARG A 55 8.731 -7.976 4.844 1.00 0.00 N ATOM 772 CZ ARG A 55 9.262 -8.924 4.080 1.00 0.00 C ATOM 773 NH1 ARG A 55 8.481 -9.701 3.343 1.00 0.00 N ATOM 774 NH2 ARG A 55 10.578 -9.096 4.053 1.00 0.00 N ATOM 0 H ARG A 55 2.903 -6.136 3.711 1.00 0.00 H new ATOM 0 HA ARG A 55 4.462 -8.383 2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.097 -5.894 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 55 5.256 -6.088 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.761 -7.877 2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.383 -6.305 3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.100 -7.038 5.761 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.774 -8.650 5.156 1.00 0.00 H new ATOM 0 HE ARG A 55 9.360 -7.396 5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 55 7.469 -9.572 3.362 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.892 -10.428 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.182 -8.500 4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 55 10.985 -9.824 3.466 1.00 0.00 H new ATOM 788 N GLU A 56 4.185 -7.880 6.227 1.00 0.00 N ATOM 789 CA GLU A 56 4.240 -8.551 7.520 1.00 0.00 C ATOM 790 C GLU A 56 2.855 -8.615 8.159 1.00 0.00 C ATOM 791 O GLU A 56 2.599 -9.446 9.029 1.00 0.00 O ATOM 792 CB GLU A 56 5.212 -7.827 8.454 1.00 0.00 C ATOM 793 CG GLU A 56 6.639 -8.342 8.365 1.00 0.00 C ATOM 794 CD GLU A 56 7.407 -8.158 9.659 1.00 0.00 C ATOM 795 OE1 GLU A 56 7.323 -7.059 10.248 1.00 0.00 O ATOM 796 OE2 GLU A 56 8.093 -9.111 10.083 1.00 0.00 O ATOM 0 H GLU A 56 4.016 -6.876 6.279 1.00 0.00 H new ATOM 0 HA GLU A 56 4.594 -9.569 7.358 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.203 -6.763 8.219 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.861 -7.930 9.481 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.624 -9.400 8.103 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.160 -7.822 7.561 1.00 0.00 H new ATOM 803 N GLY A 57 1.966 -7.730 7.719 1.00 0.00 N ATOM 804 CA GLY A 57 0.619 -7.701 8.259 1.00 0.00 C ATOM 805 C GLY A 57 -0.169 -8.950 7.917 1.00 0.00 C ATOM 806 O GLY A 57 0.400 -10.033 7.772 1.00 0.00 O ATOM 0 H GLY A 57 2.154 -7.033 6.999 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.667 -7.591 9.342 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.095 -6.827 7.873 1.00 0.00 H new ATOM 810 N THR A 58 -1.484 -8.802 7.790 1.00 0.00 N ATOM 811 CA THR A 58 -2.352 -9.927 7.467 1.00 0.00 C ATOM 812 C THR A 58 -2.952 -9.776 6.074 1.00 0.00 C ATOM 813 O THR A 58 -3.615 -10.683 5.572 1.00 0.00 O ATOM 814 CB THR A 58 -3.493 -10.070 8.492 1.00 0.00 C ATOM 815 OG1 THR A 58 -4.282 -8.875 8.516 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.940 -10.346 9.882 1.00 0.00 C ATOM 0 H THR A 58 -1.971 -7.913 7.906 1.00 0.00 H new ATOM 0 HA THR A 58 -1.732 -10.823 7.498 1.00 0.00 H new ATOM 0 HB THR A 58 -4.118 -10.912 8.193 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.977 -8.956 9.202 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.764 -10.443 10.589 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.364 -11.271 9.867 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.295 -9.522 10.187 1.00 0.00 H new ATOM 824 N GLN A 59 -2.715 -8.624 5.454 1.00 0.00 N ATOM 825 CA GLN A 59 -3.233 -8.355 4.118 1.00 0.00 C ATOM 826 C GLN A 59 -4.732 -8.081 4.160 1.00 0.00 C ATOM 827 O GLN A 59 -5.470 -8.468 3.255 1.00 0.00 O ATOM 828 CB GLN A 59 -2.944 -9.536 3.189 1.00 0.00 C ATOM 829 CG GLN A 59 -1.549 -10.115 3.356 1.00 0.00 C ATOM 830 CD GLN A 59 -1.480 -11.585 2.996 1.00 0.00 C ATOM 831 OE1 GLN A 59 -2.464 -12.314 3.120 1.00 0.00 O ATOM 832 NE2 GLN A 59 -0.312 -12.031 2.546 1.00 0.00 N ATOM 0 H GLN A 59 -2.168 -7.863 5.856 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.731 -7.467 3.733 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.678 -10.320 3.373 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.073 -9.215 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.852 -9.559 2.730 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -1.226 -9.982 4.389 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.478 -11.392 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.206 -13.012 2.288 1.00 0.00 H new ATOM 841 N ASN A 60 -5.177 -7.411 5.219 1.00 0.00 N ATOM 842 CA ASN A 60 -6.589 -7.086 5.380 1.00 0.00 C ATOM 843 C ASN A 60 -6.761 -5.724 6.047 1.00 0.00 C ATOM 844 O ASN A 60 -6.316 -5.513 7.175 1.00 0.00 O ATOM 845 CB ASN A 60 -7.291 -8.164 6.207 1.00 0.00 C ATOM 846 CG ASN A 60 -6.786 -9.558 5.889 1.00 0.00 C ATOM 847 OD1 ASN A 60 -6.897 -10.026 4.755 1.00 0.00 O ATOM 848 ND2 ASN A 60 -6.228 -10.228 6.890 1.00 0.00 N ATOM 0 H ASN A 60 -4.580 -7.083 5.978 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.042 -7.046 4.390 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.141 -7.960 7.267 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.364 -8.118 6.022 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.870 -11.171 6.736 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.157 -9.800 7.813 1.00 0.00 H new ATOM 855 N CYS A 61 -7.411 -4.804 5.342 1.00 0.00 N ATOM 856 CA CYS A 61 -7.643 -3.463 5.864 1.00 0.00 C ATOM 857 C CYS A 61 -8.059 -3.515 7.331 1.00 0.00 C ATOM 858 O CYS A 61 -9.048 -4.149 7.700 1.00 0.00 O ATOM 859 CB CYS A 61 -8.720 -2.752 5.042 1.00 0.00 C ATOM 860 SG CYS A 61 -9.073 -1.051 5.591 1.00 0.00 S ATOM 0 H CYS A 61 -7.787 -4.963 4.407 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.710 -2.904 5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.408 -2.728 3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.640 -3.335 5.087 1.00 0.00 H new ATOM 0 HG CYS A 61 -7.966 -0.472 5.949 1.00 0.00 H new ATOM 865 N PRO A 62 -7.287 -2.832 8.189 1.00 0.00 N ATOM 866 CA PRO A 62 -7.556 -2.784 9.630 1.00 0.00 C ATOM 867 C PRO A 62 -8.806 -1.976 9.959 1.00 0.00 C ATOM 868 O PRO A 62 -9.131 -1.768 11.128 1.00 0.00 O ATOM 869 CB PRO A 62 -6.311 -2.099 10.200 1.00 0.00 C ATOM 870 CG PRO A 62 -5.777 -1.285 9.073 1.00 0.00 C ATOM 871 CD PRO A 62 -6.093 -2.054 7.820 1.00 0.00 C ATOM 0 HA PRO A 62 -7.741 -3.775 10.044 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.561 -1.473 11.057 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.579 -2.830 10.542 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.239 -0.298 9.052 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -4.703 -1.132 9.177 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.291 -1.389 6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.267 -2.701 7.527 1.00 0.00 H new ATOM 879 N GLN A 63 -9.504 -1.525 8.922 1.00 0.00 N ATOM 880 CA GLN A 63 -10.720 -0.740 9.103 1.00 0.00 C ATOM 881 C GLN A 63 -11.936 -1.487 8.566 1.00 0.00 C ATOM 882 O GLN A 63 -13.003 -1.480 9.181 1.00 0.00 O ATOM 883 CB GLN A 63 -10.587 0.613 8.402 1.00 0.00 C ATOM 884 CG GLN A 63 -11.894 1.384 8.314 1.00 0.00 C ATOM 885 CD GLN A 63 -11.689 2.886 8.330 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.145 3.440 9.286 1.00 0.00 O ATOM 887 NE2 GLN A 63 -12.123 3.554 7.268 1.00 0.00 N ATOM 0 H GLN A 63 -9.249 -1.689 7.948 1.00 0.00 H new ATOM 0 HA GLN A 63 -10.861 -0.576 10.171 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -9.853 1.218 8.934 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.200 0.455 7.395 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.416 1.102 7.400 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -12.536 1.100 9.148 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -12.568 3.054 6.498 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.011 4.567 7.222 1.00 0.00 H new ATOM 896 N CYS A 64 -11.768 -2.132 7.417 1.00 0.00 N ATOM 897 CA CYS A 64 -12.851 -2.884 6.796 1.00 0.00 C ATOM 898 C CYS A 64 -12.463 -4.349 6.615 1.00 0.00 C ATOM 899 O CYS A 64 -13.324 -5.221 6.495 1.00 0.00 O ATOM 900 CB CYS A 64 -13.216 -2.271 5.442 1.00 0.00 C ATOM 901 SG CYS A 64 -11.941 -2.491 4.159 1.00 0.00 S ATOM 0 H CYS A 64 -10.891 -2.149 6.897 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.718 -2.835 7.455 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.148 -2.716 5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.402 -1.205 5.576 1.00 0.00 H new ATOM 0 HG CYS A 64 -10.866 -1.844 4.500 1.00 0.00 H new ATOM 906 N LYS A 65 -11.161 -4.612 6.597 1.00 0.00 N ATOM 907 CA LYS A 65 -10.656 -5.970 6.432 1.00 0.00 C ATOM 908 C LYS A 65 -11.167 -6.587 5.134 1.00 0.00 C ATOM 909 O LYS A 65 -11.677 -7.707 5.125 1.00 0.00 O ATOM 910 CB LYS A 65 -11.074 -6.838 7.621 1.00 0.00 C ATOM 911 CG LYS A 65 -10.774 -6.208 8.970 1.00 0.00 C ATOM 912 CD LYS A 65 -9.373 -6.552 9.448 1.00 0.00 C ATOM 913 CE LYS A 65 -9.234 -6.360 10.950 1.00 0.00 C ATOM 914 NZ LYS A 65 -9.939 -7.427 11.713 1.00 0.00 N ATOM 0 H LYS A 65 -10.435 -3.902 6.695 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.568 -5.924 6.387 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -12.143 -7.041 7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.563 -7.798 7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.879 -5.125 8.898 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -11.504 -6.551 9.703 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.143 -7.586 9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.647 -5.925 8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.178 -6.358 11.220 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.636 -5.387 11.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.632 -7.404 12.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.966 -7.268 11.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.713 -8.355 11.302 1.00 0.00 H new ATOM 928 N THR A 66 -11.026 -5.848 4.038 1.00 0.00 N ATOM 929 CA THR A 66 -11.472 -6.323 2.734 1.00 0.00 C ATOM 930 C THR A 66 -10.294 -6.781 1.882 1.00 0.00 C ATOM 931 O THR A 66 -9.144 -6.440 2.161 1.00 0.00 O ATOM 932 CB THR A 66 -12.246 -5.230 1.973 1.00 0.00 C ATOM 933 OG1 THR A 66 -13.258 -4.668 2.818 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.886 -5.796 0.715 1.00 0.00 C ATOM 0 H THR A 66 -10.607 -4.918 4.027 1.00 0.00 H new ATOM 0 HA THR A 66 -12.135 -7.169 2.916 1.00 0.00 H new ATOM 0 HB THR A 66 -11.541 -4.451 1.683 1.00 0.00 H new ATOM 0 HG1 THR A 66 -12.835 -4.146 3.531 1.00 0.00 H new ATOM 0 HG21 THR A 66 -13.427 -5.006 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 66 -12.111 -6.197 0.061 1.00 0.00 H new ATOM 0 HG23 THR A 66 -13.579 -6.592 0.986 1.00 0.00 H new ATOM 942 N ARG A 67 -10.587 -7.555 0.842 1.00 0.00 N ATOM 943 CA ARG A 67 -9.550 -8.060 -0.050 1.00 0.00 C ATOM 944 C ARG A 67 -8.717 -6.915 -0.619 1.00 0.00 C ATOM 945 O ARG A 67 -9.258 -5.914 -1.088 1.00 0.00 O ATOM 946 CB ARG A 67 -10.177 -8.865 -1.190 1.00 0.00 C ATOM 947 CG ARG A 67 -11.223 -8.092 -1.978 1.00 0.00 C ATOM 948 CD ARG A 67 -11.601 -8.815 -3.261 1.00 0.00 C ATOM 949 NE ARG A 67 -12.899 -8.383 -3.770 1.00 0.00 N ATOM 950 CZ ARG A 67 -13.441 -8.849 -4.890 1.00 0.00 C ATOM 951 NH1 ARG A 67 -12.801 -9.757 -5.613 1.00 0.00 N ATOM 952 NH2 ARG A 67 -14.627 -8.406 -5.289 1.00 0.00 N ATOM 0 H ARG A 67 -11.533 -7.846 0.596 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.894 -8.711 0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -9.389 -9.190 -1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.635 -9.765 -0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.112 -7.951 -1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.840 -7.100 -2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.837 -8.635 -4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.622 -9.889 -3.079 1.00 0.00 H new ATOM 0 HE ARG A 67 -13.418 -7.685 -3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.889 -10.100 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -13.220 -10.113 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -15.123 -7.707 -4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -15.042 -8.764 -6.149 1.00 0.00 H new ATOM 966 N TYR A 68 -7.399 -7.071 -0.573 1.00 0.00 N ATOM 967 CA TYR A 68 -6.491 -6.049 -1.081 1.00 0.00 C ATOM 968 C TYR A 68 -6.207 -6.261 -2.565 1.00 0.00 C ATOM 969 O TYR A 68 -6.787 -7.142 -3.201 1.00 0.00 O ATOM 970 CB TYR A 68 -5.180 -6.065 -0.292 1.00 0.00 C ATOM 971 CG TYR A 68 -5.178 -5.132 0.898 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.599 -3.814 0.773 1.00 0.00 C ATOM 973 CD2 TYR A 68 -4.755 -5.569 2.147 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.599 -2.958 1.857 1.00 0.00 C ATOM 975 CE2 TYR A 68 -4.753 -4.720 3.237 1.00 0.00 C ATOM 976 CZ TYR A 68 -5.175 -3.416 3.087 1.00 0.00 C ATOM 977 OH TYR A 68 -5.173 -2.567 4.170 1.00 0.00 O ATOM 0 H TYR A 68 -6.935 -7.895 -0.189 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.971 -5.078 -0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.986 -7.081 0.053 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.361 -5.792 -0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.932 -3.452 -0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.422 -6.589 2.268 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.929 -1.936 1.742 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.423 -5.076 4.202 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.887 -1.903 4.067 1.00 0.00 H new ATOM 987 N LYS A 69 -5.310 -5.448 -3.111 1.00 0.00 N ATOM 988 CA LYS A 69 -4.945 -5.545 -4.519 1.00 0.00 C ATOM 989 C LYS A 69 -3.529 -5.029 -4.752 1.00 0.00 C ATOM 990 O LYS A 69 -3.118 -4.028 -4.163 1.00 0.00 O ATOM 991 CB LYS A 69 -5.935 -4.755 -5.379 1.00 0.00 C ATOM 992 CG LYS A 69 -5.741 -3.251 -5.302 1.00 0.00 C ATOM 993 CD LYS A 69 -6.210 -2.696 -3.967 1.00 0.00 C ATOM 994 CE LYS A 69 -6.577 -1.224 -4.074 1.00 0.00 C ATOM 995 NZ LYS A 69 -7.631 -0.843 -3.093 1.00 0.00 N ATOM 0 H LYS A 69 -4.822 -4.713 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 69 -4.981 -6.596 -4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.836 -5.073 -6.417 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -6.950 -4.999 -5.066 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.688 -3.011 -5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.292 -2.770 -6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -7.073 -3.263 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.424 -2.823 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.688 -0.615 -3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.926 -1.009 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.384 -0.316 -3.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.031 -1.701 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.215 -0.246 -2.351 1.00 0.00 H new ATOM 1009 N ARG A 70 -2.787 -5.717 -5.613 1.00 0.00 N ATOM 1010 CA ARG A 70 -1.417 -5.327 -5.923 1.00 0.00 C ATOM 1011 C ARG A 70 -1.349 -3.860 -6.334 1.00 0.00 C ATOM 1012 O ARG A 70 -1.827 -3.480 -7.404 1.00 0.00 O ATOM 1013 CB ARG A 70 -0.854 -6.208 -7.041 1.00 0.00 C ATOM 1014 CG ARG A 70 0.648 -6.421 -6.950 1.00 0.00 C ATOM 1015 CD ARG A 70 1.064 -7.736 -7.590 1.00 0.00 C ATOM 1016 NE ARG A 70 1.223 -7.615 -9.037 1.00 0.00 N ATOM 1017 CZ ARG A 70 1.921 -8.471 -9.773 1.00 0.00 C ATOM 1018 NH1 ARG A 70 2.522 -9.506 -9.202 1.00 0.00 N ATOM 1019 NH2 ARG A 70 2.020 -8.294 -11.085 1.00 0.00 N ATOM 0 H ARG A 70 -3.112 -6.547 -6.108 1.00 0.00 H new ATOM 0 HA ARG A 70 -0.815 -5.463 -5.024 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.352 -7.177 -7.014 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -1.091 -5.754 -8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.164 -5.596 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.955 -6.411 -5.904 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.002 -8.073 -7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.317 -8.498 -7.370 1.00 0.00 H new ATOM 0 HE ARG A 70 0.773 -6.830 -9.507 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.449 -9.646 -8.194 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.058 -10.162 -9.770 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.559 -7.499 -11.529 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.557 -8.953 -11.649 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.752 -3.038 -5.478 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.621 -1.611 -5.751 1.00 0.00 C ATOM 1035 C LEU A 71 0.628 -1.327 -6.579 1.00 0.00 C ATOM 1036 O LEU A 71 1.333 -2.248 -6.993 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.569 -0.823 -4.441 1.00 0.00 C ATOM 1038 CG LEU A 71 -1.820 -0.894 -3.564 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -1.725 0.100 -2.417 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.068 -0.635 -4.395 1.00 0.00 C ATOM 0 H LEU A 71 -0.351 -3.335 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.493 -1.295 -6.323 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.280 -1.181 -3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.374 0.223 -4.677 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.889 -1.897 -3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.624 0.035 -1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -0.852 -0.131 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.631 1.109 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.949 -0.689 -3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.007 0.356 -4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.144 -1.386 -5.181 1.00 0.00 H new ATOM 1052 N ARG A 72 0.897 -0.047 -6.814 1.00 0.00 N ATOM 1053 CA ARG A 72 2.062 0.358 -7.591 1.00 0.00 C ATOM 1054 C ARG A 72 3.353 -0.060 -6.894 1.00 0.00 C ATOM 1055 O ARG A 72 4.162 -0.799 -7.453 1.00 0.00 O ATOM 1056 CB ARG A 72 2.055 1.872 -7.810 1.00 0.00 C ATOM 1057 CG ARG A 72 1.044 2.333 -8.847 1.00 0.00 C ATOM 1058 CD ARG A 72 1.236 3.800 -9.198 1.00 0.00 C ATOM 1059 NE ARG A 72 -0.011 4.428 -9.628 1.00 0.00 N ATOM 1060 CZ ARG A 72 -0.480 4.357 -10.869 1.00 0.00 C ATOM 1061 NH1 ARG A 72 0.191 3.690 -11.798 1.00 0.00 N ATOM 1062 NH2 ARG A 72 -1.622 4.955 -11.183 1.00 0.00 N ATOM 0 H ARG A 72 0.324 0.727 -6.478 1.00 0.00 H new ATOM 0 HA ARG A 72 2.013 -0.142 -8.558 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.842 2.367 -6.862 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.051 2.190 -8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.142 1.726 -9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.034 2.178 -8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.630 4.331 -8.332 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.979 3.889 -9.991 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.551 4.950 -8.938 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.070 3.230 -11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.172 3.637 -12.750 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.141 5.470 -10.471 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.981 4.900 -12.136 1.00 0.00 H new ATOM 1076 N GLY A 73 3.539 0.420 -5.667 1.00 0.00 N ATOM 1077 CA GLY A 73 4.734 0.086 -4.914 1.00 0.00 C ATOM 1078 C GLY A 73 4.496 -1.027 -3.913 1.00 0.00 C ATOM 1079 O GLY A 73 5.074 -1.028 -2.826 1.00 0.00 O ATOM 0 H GLY A 73 2.884 1.033 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.523 -0.213 -5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.089 0.973 -4.389 1.00 0.00 H new ATOM 1083 N SER A 74 3.640 -1.976 -4.278 1.00 0.00 N ATOM 1084 CA SER A 74 3.322 -3.098 -3.402 1.00 0.00 C ATOM 1085 C SER A 74 3.351 -4.414 -4.172 1.00 0.00 C ATOM 1086 O SER A 74 2.408 -4.770 -4.879 1.00 0.00 O ATOM 1087 CB SER A 74 1.947 -2.898 -2.761 1.00 0.00 C ATOM 1088 OG SER A 74 1.700 -3.878 -1.769 1.00 0.00 O ATOM 0 H SER A 74 3.154 -1.990 -5.175 1.00 0.00 H new ATOM 0 HA SER A 74 4.078 -3.140 -2.618 1.00 0.00 H new ATOM 0 HB2 SER A 74 1.890 -1.904 -2.317 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.174 -2.949 -3.528 1.00 0.00 H new ATOM 0 HG SER A 74 1.116 -3.503 -1.077 1.00 0.00 H new