USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 426 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 60 HIS : no HE2:sc= -4.08! C(o=-4.6!,f=-6!) USER MOD Set 1.2: A 74 GLN : amide:sc= -0.484! X(o=-4.6!,f=-5.1) USER MOD Set 2.1: A 45 CYS SG : rot 135:sc= 2.24 USER MOD Set 2.2: A 48 CYS SG : rot -52:sc= -2.31! USER MOD Set 2.3: A 68 CYS SG : rot 180:sc= -0.54 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -6.71! C(o=-7.3!,f=-11!) USER MOD Set 3.1: A 65 HIS : no HD1:sc= -0.231 X(o=-0.81,f=-0.6) USER MOD Set 3.2: A 67 TYR OH : rot 180:sc= -0.582 USER MOD Set 4.1: A 18 CYS SG : rot 156:sc= 0.363 USER MOD Set 4.2: A 21 CYS SG : rot -46:sc= 0.0489 USER MOD Set 4.3: A 39 HIS : no HD1:sc= -2.11 K(o=-1.7,f=-2.7) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HE2:sc= 0.0399 K(o=0.04,f=-0.54) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.11! C(o=-2.1!,f=-7.4!) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.57 F(o=-3.3!,f=-1.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.872 8.742 -4.753 1.00 0.00 N ATOM 167 CA ASP A 16 8.159 8.753 -3.323 1.00 0.00 C ATOM 168 C ASP A 16 6.941 9.215 -2.528 1.00 0.00 C ATOM 169 O ASP A 16 7.051 10.064 -1.642 1.00 0.00 O ATOM 170 CB ASP A 16 9.352 9.662 -3.027 1.00 0.00 C ATOM 171 CG ASP A 16 10.621 9.194 -3.712 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.700 7.997 -4.061 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.534 10.024 -3.899 1.00 0.00 O ATOM 0 HA ASP A 16 8.404 7.735 -3.019 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.121 10.677 -3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.517 9.701 -1.950 1.00 0.00 H new ATOM 178 N LEU A 17 5.782 8.653 -2.851 1.00 0.00 N ATOM 179 CA LEU A 17 4.543 9.008 -2.168 1.00 0.00 C ATOM 180 C LEU A 17 3.802 7.759 -1.699 1.00 0.00 C ATOM 181 O LEU A 17 3.725 6.763 -2.419 1.00 0.00 O ATOM 182 CB LEU A 17 3.645 9.830 -3.093 1.00 0.00 C ATOM 183 CG LEU A 17 4.358 10.820 -4.015 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.396 11.367 -5.058 1.00 0.00 C ATOM 185 CD2 LEU A 17 4.972 11.954 -3.207 1.00 0.00 C ATOM 0 H LEU A 17 5.674 7.949 -3.582 1.00 0.00 H new ATOM 0 HA LEU A 17 4.798 9.607 -1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.066 9.142 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.934 10.383 -2.479 1.00 0.00 H new ATOM 0 HG LEU A 17 5.160 10.292 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.922 12.070 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.004 10.546 -5.658 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.572 11.878 -4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.475 12.649 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.187 12.480 -2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.694 11.547 -2.499 1.00 0.00 H new ATOM 197 N CYS A 18 3.256 7.821 -0.489 1.00 0.00 N ATOM 198 CA CYS A 18 2.520 6.697 0.076 1.00 0.00 C ATOM 199 C CYS A 18 1.645 6.032 -0.984 1.00 0.00 C ATOM 200 O CYS A 18 1.355 6.622 -2.024 1.00 0.00 O ATOM 201 CB CYS A 18 1.654 7.164 1.247 1.00 0.00 C ATOM 202 SG CYS A 18 0.603 5.859 1.962 1.00 0.00 S ATOM 0 H CYS A 18 3.310 8.638 0.119 1.00 0.00 H new ATOM 0 HA CYS A 18 3.243 5.966 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.302 7.562 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.019 7.984 0.911 1.00 0.00 H new ATOM 0 HG CYS A 18 0.322 6.156 3.196 1.00 0.00 H new ATOM 207 N ALA A 19 1.229 4.800 -0.711 1.00 0.00 N ATOM 208 CA ALA A 19 0.386 4.055 -1.639 1.00 0.00 C ATOM 209 C ALA A 19 -1.077 4.101 -1.209 1.00 0.00 C ATOM 210 O ALA A 19 -1.978 4.174 -2.046 1.00 0.00 O ATOM 211 CB ALA A 19 0.862 2.614 -1.744 1.00 0.00 C ATOM 0 H ALA A 19 1.462 4.296 0.145 1.00 0.00 H new ATOM 0 HA ALA A 19 0.465 4.524 -2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.224 2.070 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.890 2.596 -2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.814 2.142 -0.763 1.00 0.00 H new ATOM 217 N LEU A 20 -1.306 4.057 0.098 1.00 0.00 N ATOM 218 CA LEU A 20 -2.661 4.093 0.639 1.00 0.00 C ATOM 219 C LEU A 20 -3.329 5.432 0.344 1.00 0.00 C ATOM 220 O LEU A 20 -4.331 5.494 -0.370 1.00 0.00 O ATOM 221 CB LEU A 20 -2.635 3.845 2.148 1.00 0.00 C ATOM 222 CG LEU A 20 -2.953 2.419 2.599 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.679 1.595 2.700 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.689 2.432 3.931 1.00 0.00 C ATOM 0 H LEU A 20 -0.572 3.996 0.803 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.240 3.305 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.647 4.111 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.348 4.521 2.620 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.601 1.959 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.925 0.583 3.022 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.192 1.557 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.006 2.053 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.907 1.409 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.066 2.911 4.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.622 2.986 3.826 1.00 0.00 H new ATOM 236 N CYS A 21 -2.768 6.503 0.896 1.00 0.00 N ATOM 237 CA CYS A 21 -3.308 7.841 0.692 1.00 0.00 C ATOM 238 C CYS A 21 -2.747 8.465 -0.583 1.00 0.00 C ATOM 239 O CYS A 21 -3.492 8.982 -1.414 1.00 0.00 O ATOM 240 CB CYS A 21 -2.986 8.733 1.893 1.00 0.00 C ATOM 241 SG CYS A 21 -1.207 8.870 2.262 1.00 0.00 S ATOM 0 H CYS A 21 -1.939 6.469 1.489 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.390 7.757 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.386 9.730 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.499 8.341 2.771 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.664 7.689 2.225 1.00 0.00 H new ATOM 246 N GLY A 22 -1.426 8.411 -0.731 1.00 0.00 N ATOM 247 CA GLY A 22 -0.788 8.974 -1.906 1.00 0.00 C ATOM 248 C GLY A 22 -0.238 10.364 -1.657 1.00 0.00 C ATOM 249 O GLY A 22 -0.210 11.198 -2.562 1.00 0.00 O ATOM 0 H GLY A 22 -0.787 7.987 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.022 8.318 -2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.508 9.013 -2.723 1.00 0.00 H new ATOM 253 N GLU A 23 0.200 10.615 -0.427 1.00 0.00 N ATOM 254 CA GLU A 23 0.750 11.915 -0.063 1.00 0.00 C ATOM 255 C GLU A 23 2.274 11.870 -0.024 1.00 0.00 C ATOM 256 O GLU A 23 2.884 10.842 -0.322 1.00 0.00 O ATOM 257 CB GLU A 23 0.207 12.360 1.297 1.00 0.00 C ATOM 258 CG GLU A 23 -1.247 12.799 1.258 1.00 0.00 C ATOM 259 CD GLU A 23 -1.401 14.282 0.978 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.449 15.040 1.254 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.475 14.683 0.481 1.00 0.00 O ATOM 0 H GLU A 23 0.184 9.935 0.333 1.00 0.00 H new ATOM 0 HA GLU A 23 0.445 12.635 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.311 11.539 2.006 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.816 13.183 1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.774 12.231 0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.720 12.562 2.211 1.00 0.00 H new ATOM 268 N HIS A 24 2.885 12.992 0.345 1.00 0.00 N ATOM 269 CA HIS A 24 4.338 13.081 0.424 1.00 0.00 C ATOM 270 C HIS A 24 4.879 12.185 1.534 1.00 0.00 C ATOM 271 O HIS A 24 4.254 12.035 2.584 1.00 0.00 O ATOM 272 CB HIS A 24 4.769 14.528 0.665 1.00 0.00 C ATOM 273 CG HIS A 24 6.147 14.834 0.164 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.291 14.371 0.779 1.00 0.00 N ATOM 275 CD2 HIS A 24 6.562 15.561 -0.900 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.350 14.800 0.115 1.00 0.00 C ATOM 277 NE2 HIS A 24 7.934 15.524 -0.908 1.00 0.00 N ATOM 0 H HIS A 24 2.396 13.852 0.594 1.00 0.00 H new ATOM 0 HA HIS A 24 4.750 12.740 -0.526 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.058 15.196 0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.725 14.738 1.734 1.00 0.00 H new ATOM 0 HD1 HIS A 24 7.316 13.788 1.616 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.931 16.074 -1.610 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.380 14.594 0.366 1.00 0.00 H new ATOM 285 N LEU A 25 6.043 11.591 1.294 1.00 0.00 N ATOM 286 CA LEU A 25 6.667 10.709 2.274 1.00 0.00 C ATOM 287 C LEU A 25 7.957 11.320 2.813 1.00 0.00 C ATOM 288 O LEU A 25 8.678 12.009 2.091 1.00 0.00 O ATOM 289 CB LEU A 25 6.960 9.344 1.647 1.00 0.00 C ATOM 290 CG LEU A 25 5.741 8.478 1.326 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.103 7.402 0.315 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.182 7.853 2.596 1.00 0.00 C ATOM 0 H LEU A 25 6.573 11.704 0.430 1.00 0.00 H new ATOM 0 HA LEU A 25 5.973 10.580 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.521 9.502 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.608 8.787 2.324 1.00 0.00 H new ATOM 0 HG LEU A 25 4.971 9.114 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.224 6.795 0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.456 7.870 -0.604 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.889 6.768 0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.315 7.240 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.946 7.230 3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.884 8.640 3.288 1.00 0.00 H new ATOM 304 N TYR A 26 8.241 11.062 4.084 1.00 0.00 N ATOM 305 CA TYR A 26 9.443 11.586 4.721 1.00 0.00 C ATOM 306 C TYR A 26 10.498 10.495 4.877 1.00 0.00 C ATOM 307 O TYR A 26 10.173 9.331 5.112 1.00 0.00 O ATOM 308 CB TYR A 26 9.103 12.183 6.088 1.00 0.00 C ATOM 309 CG TYR A 26 10.194 13.064 6.652 1.00 0.00 C ATOM 310 CD1 TYR A 26 10.760 14.078 5.888 1.00 0.00 C ATOM 311 CD2 TYR A 26 10.661 12.883 7.948 1.00 0.00 C ATOM 312 CE1 TYR A 26 11.757 14.886 6.399 1.00 0.00 C ATOM 313 CE2 TYR A 26 11.657 13.687 8.468 1.00 0.00 C ATOM 314 CZ TYR A 26 12.202 14.687 7.689 1.00 0.00 C ATOM 315 OH TYR A 26 13.195 15.489 8.203 1.00 0.00 O ATOM 0 H TYR A 26 7.655 10.493 4.694 1.00 0.00 H new ATOM 0 HA TYR A 26 9.850 12.369 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.185 12.765 6.003 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.903 11.373 6.789 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.414 14.237 4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.238 12.100 8.560 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.186 15.669 5.792 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.007 13.534 9.478 1.00 0.00 H new ATOM 0 HH TYR A 26 13.391 15.217 9.124 1.00 0.00 H new ATOM 325 N VAL A 27 11.763 10.880 4.746 1.00 0.00 N ATOM 326 CA VAL A 27 12.867 9.936 4.875 1.00 0.00 C ATOM 327 C VAL A 27 12.631 8.969 6.030 1.00 0.00 C ATOM 328 O VAL A 27 13.122 7.840 6.018 1.00 0.00 O ATOM 329 CB VAL A 27 14.206 10.665 5.095 1.00 0.00 C ATOM 330 CG1 VAL A 27 14.180 11.449 6.398 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.360 9.674 5.082 1.00 0.00 C ATOM 0 H VAL A 27 12.049 11.839 4.551 1.00 0.00 H new ATOM 0 HA VAL A 27 12.916 9.376 3.941 1.00 0.00 H new ATOM 0 HB VAL A 27 14.354 11.371 4.278 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.134 11.957 6.536 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.378 12.186 6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.009 10.766 7.230 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.298 10.206 5.239 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.220 8.942 5.878 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.389 9.162 4.120 1.00 0.00 H new ATOM 341 N LEU A 28 11.877 9.419 7.026 1.00 0.00 N ATOM 342 CA LEU A 28 11.575 8.594 8.190 1.00 0.00 C ATOM 343 C LEU A 28 10.166 8.017 8.098 1.00 0.00 C ATOM 344 O LEU A 28 9.965 6.815 8.267 1.00 0.00 O ATOM 345 CB LEU A 28 11.721 9.414 9.473 1.00 0.00 C ATOM 346 CG LEU A 28 13.130 9.913 9.795 1.00 0.00 C ATOM 347 CD1 LEU A 28 13.106 10.837 11.003 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.069 8.741 10.035 1.00 0.00 C ATOM 0 H LEU A 28 11.463 10.351 7.051 1.00 0.00 H new ATOM 0 HA LEU A 28 12.285 7.767 8.213 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.058 10.277 9.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.372 8.808 10.309 1.00 0.00 H new ATOM 0 HG LEU A 28 13.499 10.478 8.939 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.117 11.182 11.217 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.467 11.695 10.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.716 10.297 11.866 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.067 9.115 10.263 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.704 8.148 10.873 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.110 8.119 9.141 1.00 0.00 H new ATOM 360 N GLU A 29 9.194 8.883 7.828 1.00 0.00 N ATOM 361 CA GLU A 29 7.804 8.459 7.712 1.00 0.00 C ATOM 362 C GLU A 29 7.564 7.737 6.390 1.00 0.00 C ATOM 363 O GLU A 29 6.695 8.124 5.608 1.00 0.00 O ATOM 364 CB GLU A 29 6.869 9.665 7.825 1.00 0.00 C ATOM 365 CG GLU A 29 7.254 10.633 8.931 1.00 0.00 C ATOM 366 CD GLU A 29 6.080 11.462 9.415 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.459 12.154 8.581 1.00 0.00 O ATOM 368 OE2 GLU A 29 5.783 11.419 10.627 1.00 0.00 O ATOM 0 H GLU A 29 9.344 9.882 7.686 1.00 0.00 H new ATOM 0 HA GLU A 29 7.593 7.767 8.527 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.861 10.198 6.874 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.853 9.311 8.001 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.670 10.074 9.769 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.039 11.297 8.570 1.00 0.00 H new ATOM 375 N ARG A 30 8.341 6.686 6.146 1.00 0.00 N ATOM 376 CA ARG A 30 8.214 5.911 4.918 1.00 0.00 C ATOM 377 C ARG A 30 8.621 4.458 5.148 1.00 0.00 C ATOM 378 O ARG A 30 9.687 4.180 5.700 1.00 0.00 O ATOM 379 CB ARG A 30 9.075 6.524 3.812 1.00 0.00 C ATOM 380 CG ARG A 30 10.560 6.241 3.969 1.00 0.00 C ATOM 381 CD ARG A 30 11.383 6.992 2.934 1.00 0.00 C ATOM 382 NE ARG A 30 12.688 6.373 2.718 1.00 0.00 N ATOM 383 CZ ARG A 30 13.641 6.910 1.964 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.435 8.072 1.358 1.00 0.00 N ATOM 385 NH2 ARG A 30 14.802 6.286 1.816 1.00 0.00 N ATOM 0 H ARG A 30 9.065 6.352 6.783 1.00 0.00 H new ATOM 0 HA ARG A 30 7.169 5.933 4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.741 6.140 2.848 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.919 7.603 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.882 6.528 4.970 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.740 5.170 3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.837 7.025 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.520 8.023 3.259 1.00 0.00 H new ATOM 0 HE ARG A 30 12.878 5.479 3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.544 8.555 1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.168 8.483 0.780 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.964 5.393 2.281 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.533 6.699 1.237 1.00 0.00 H new ATOM 399 N LEU A 31 7.765 3.535 4.723 1.00 0.00 N ATOM 400 CA LEU A 31 8.035 2.111 4.883 1.00 0.00 C ATOM 401 C LEU A 31 8.270 1.446 3.530 1.00 0.00 C ATOM 402 O LEU A 31 7.331 1.225 2.764 1.00 0.00 O ATOM 403 CB LEU A 31 6.870 1.429 5.603 1.00 0.00 C ATOM 404 CG LEU A 31 6.936 1.424 7.130 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.927 2.846 7.670 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.779 0.624 7.711 1.00 0.00 C ATOM 0 H LEU A 31 6.879 3.747 4.265 1.00 0.00 H new ATOM 0 HA LEU A 31 8.939 2.003 5.483 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.945 1.920 5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.810 0.397 5.258 1.00 0.00 H new ATOM 0 HG LEU A 31 7.869 0.948 7.432 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.974 2.822 8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.789 3.388 7.281 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.011 3.348 7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.842 0.631 8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.835 1.071 7.399 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.830 -0.404 7.351 1.00 0.00 H new ATOM 418 N CYS A 32 9.528 1.128 3.244 1.00 0.00 N ATOM 419 CA CYS A 32 9.887 0.487 1.984 1.00 0.00 C ATOM 420 C CYS A 32 9.453 -0.975 1.975 1.00 0.00 C ATOM 421 O CYS A 32 10.057 -1.818 2.639 1.00 0.00 O ATOM 422 CB CYS A 32 11.395 0.585 1.750 1.00 0.00 C ATOM 423 SG CYS A 32 11.998 -0.437 0.385 1.00 0.00 S ATOM 0 H CYS A 32 10.316 1.304 3.867 1.00 0.00 H new ATOM 0 HA CYS A 32 9.367 1.007 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.655 1.625 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.913 0.295 2.664 1.00 0.00 H new ATOM 0 HG CYS A 32 13.283 -0.285 0.264 1.00 0.00 H new ATOM 429 N VAL A 33 8.399 -1.270 1.220 1.00 0.00 N ATOM 430 CA VAL A 33 7.883 -2.630 1.124 1.00 0.00 C ATOM 431 C VAL A 33 7.615 -3.016 -0.326 1.00 0.00 C ATOM 432 O VAL A 33 6.945 -2.289 -1.058 1.00 0.00 O ATOM 433 CB VAL A 33 6.585 -2.796 1.937 1.00 0.00 C ATOM 434 CG1 VAL A 33 6.194 -4.263 2.025 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.744 -2.193 3.324 1.00 0.00 C ATOM 0 H VAL A 33 7.886 -0.585 0.666 1.00 0.00 H new ATOM 0 HA VAL A 33 8.648 -3.288 1.536 1.00 0.00 H new ATOM 0 HB VAL A 33 5.785 -2.262 1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.275 -4.361 2.603 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.035 -4.658 1.022 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.991 -4.823 2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.817 -2.319 3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.557 -2.696 3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.972 -1.131 3.235 1.00 0.00 H new ATOM 445 N ASN A 34 8.143 -4.165 -0.734 1.00 0.00 N ATOM 446 CA ASN A 34 7.960 -4.648 -2.098 1.00 0.00 C ATOM 447 C ASN A 34 8.238 -3.540 -3.109 1.00 0.00 C ATOM 448 O ASN A 34 7.724 -3.563 -4.227 1.00 0.00 O ATOM 449 CB ASN A 34 6.539 -5.182 -2.286 1.00 0.00 C ATOM 450 CG ASN A 34 6.271 -6.420 -1.453 1.00 0.00 C ATOM 451 OD1 ASN A 34 5.955 -6.327 -0.267 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.397 -7.589 -2.072 1.00 0.00 N ATOM 0 H ASN A 34 8.701 -4.779 -0.140 1.00 0.00 H new ATOM 0 HA ASN A 34 8.670 -5.457 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.823 -4.405 -2.017 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.377 -5.414 -3.339 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.230 -8.457 -1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.661 -7.619 -3.057 1.00 0.00 H new ATOM 459 N GLY A 35 9.055 -2.571 -2.708 1.00 0.00 N ATOM 460 CA GLY A 35 9.387 -1.468 -3.591 1.00 0.00 C ATOM 461 C GLY A 35 8.532 -0.243 -3.335 1.00 0.00 C ATOM 462 O GLY A 35 8.994 0.888 -3.485 1.00 0.00 O ATOM 0 H GLY A 35 9.493 -2.530 -1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.438 -1.207 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.262 -1.785 -4.626 1.00 0.00 H new ATOM 466 N HIS A 36 7.279 -0.468 -2.950 1.00 0.00 N ATOM 467 CA HIS A 36 6.356 0.627 -2.675 1.00 0.00 C ATOM 468 C HIS A 36 6.532 1.140 -1.249 1.00 0.00 C ATOM 469 O HIS A 36 6.864 0.378 -0.341 1.00 0.00 O ATOM 470 CB HIS A 36 4.913 0.172 -2.891 1.00 0.00 C ATOM 471 CG HIS A 36 4.632 -0.286 -4.289 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.587 0.572 -5.367 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.383 -1.522 -4.783 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.321 -0.116 -6.464 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.192 -1.389 -6.136 1.00 0.00 N ATOM 0 H HIS A 36 6.880 -1.398 -2.822 1.00 0.00 H new ATOM 0 HA HIS A 36 6.580 1.440 -3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.690 -0.640 -2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.241 0.994 -2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.342 -2.441 -4.218 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.225 0.293 -7.459 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.984 -2.150 -6.783 1.00 0.00 H new ATOM 483 N PHE A 37 6.309 2.437 -1.060 1.00 0.00 N ATOM 484 CA PHE A 37 6.444 3.052 0.255 1.00 0.00 C ATOM 485 C PHE A 37 5.077 3.284 0.891 1.00 0.00 C ATOM 486 O PHE A 37 4.082 3.487 0.194 1.00 0.00 O ATOM 487 CB PHE A 37 7.200 4.378 0.146 1.00 0.00 C ATOM 488 CG PHE A 37 8.616 4.223 -0.330 1.00 0.00 C ATOM 489 CD1 PHE A 37 8.910 4.224 -1.684 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.654 4.076 0.576 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.212 4.082 -2.126 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.958 3.934 0.141 1.00 0.00 C ATOM 493 CZ PHE A 37 11.237 3.936 -1.212 1.00 0.00 C ATOM 0 H PHE A 37 6.034 3.082 -1.801 1.00 0.00 H new ATOM 0 HA PHE A 37 7.009 2.370 0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.665 5.037 -0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.204 4.866 1.121 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.112 4.337 -2.403 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.441 4.072 1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.427 4.085 -3.184 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.758 3.822 0.858 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.255 3.824 -1.554 1.00 0.00 H new ATOM 503 N PHE A 38 5.035 3.253 2.219 1.00 0.00 N ATOM 504 CA PHE A 38 3.790 3.458 2.949 1.00 0.00 C ATOM 505 C PHE A 38 4.049 4.162 4.278 1.00 0.00 C ATOM 506 O PHE A 38 5.090 3.965 4.905 1.00 0.00 O ATOM 507 CB PHE A 38 3.092 2.119 3.197 1.00 0.00 C ATOM 508 CG PHE A 38 2.944 1.282 1.958 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.048 0.684 1.374 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.699 1.095 1.378 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.915 -0.087 0.234 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.560 0.325 0.239 1.00 0.00 C ATOM 513 CZ PHE A 38 2.669 -0.266 -0.335 1.00 0.00 C ATOM 0 H PHE A 38 5.849 3.088 2.811 1.00 0.00 H new ATOM 0 HA PHE A 38 3.142 4.090 2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.656 1.556 3.941 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.105 2.306 3.620 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.025 0.821 1.814 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.828 1.556 1.821 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.784 -0.549 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.584 0.185 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.562 -0.866 -1.226 1.00 0.00 H new ATOM 523 N HIS A 39 3.094 4.986 4.700 1.00 0.00 N ATOM 524 CA HIS A 39 3.218 5.720 5.954 1.00 0.00 C ATOM 525 C HIS A 39 3.248 4.765 7.143 1.00 0.00 C ATOM 526 O HIS A 39 2.934 3.582 7.009 1.00 0.00 O ATOM 527 CB HIS A 39 2.060 6.707 6.108 1.00 0.00 C ATOM 528 CG HIS A 39 2.223 7.953 5.293 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.220 8.471 4.501 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.280 8.787 5.152 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.654 9.568 3.906 1.00 0.00 C ATOM 532 NE2 HIS A 39 2.901 9.782 4.285 1.00 0.00 N ATOM 0 H HIS A 39 2.227 5.162 4.192 1.00 0.00 H new ATOM 0 HA HIS A 39 4.157 6.273 5.931 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.132 6.213 5.820 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.963 6.980 7.159 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.242 8.688 5.632 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.086 10.185 3.226 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.487 10.560 3.983 1.00 0.00 H new ATOM 540 N ARG A 40 3.629 5.285 8.305 1.00 0.00 N ATOM 541 CA ARG A 40 3.702 4.478 9.517 1.00 0.00 C ATOM 542 C ARG A 40 2.307 4.183 10.059 1.00 0.00 C ATOM 543 O ARG A 40 2.119 3.256 10.847 1.00 0.00 O ATOM 544 CB ARG A 40 4.534 5.194 10.582 1.00 0.00 C ATOM 545 CG ARG A 40 6.034 5.045 10.386 1.00 0.00 C ATOM 546 CD ARG A 40 6.801 5.437 11.639 1.00 0.00 C ATOM 547 NE ARG A 40 6.752 4.395 12.660 1.00 0.00 N ATOM 548 CZ ARG A 40 7.247 4.541 13.884 1.00 0.00 C ATOM 549 NH1 ARG A 40 7.826 5.681 14.237 1.00 0.00 N ATOM 550 NH2 ARG A 40 7.164 3.546 14.758 1.00 0.00 N ATOM 0 H ARG A 40 3.892 6.262 8.433 1.00 0.00 H new ATOM 0 HA ARG A 40 4.182 3.532 9.265 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.279 6.254 10.578 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.264 4.805 11.564 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.267 4.013 10.123 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.357 5.667 9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.840 5.641 11.379 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.386 6.360 12.044 1.00 0.00 H new ATOM 0 HE ARG A 40 6.314 3.506 12.420 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.892 6.448 13.568 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.205 5.791 15.178 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.720 2.668 14.490 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.545 3.659 15.698 1.00 0.00 H new ATOM 564 N SER A 41 1.331 4.977 9.631 1.00 0.00 N ATOM 565 CA SER A 41 -0.047 4.804 10.076 1.00 0.00 C ATOM 566 C SER A 41 -0.863 4.046 9.034 1.00 0.00 C ATOM 567 O SER A 41 -1.581 3.099 9.359 1.00 0.00 O ATOM 568 CB SER A 41 -0.690 6.164 10.354 1.00 0.00 C ATOM 569 OG SER A 41 -2.044 6.017 10.746 1.00 0.00 O ATOM 0 H SER A 41 1.469 5.747 8.976 1.00 0.00 H new ATOM 0 HA SER A 41 -0.035 4.221 10.997 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.135 6.679 11.138 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.632 6.787 9.461 1.00 0.00 H new ATOM 0 HG SER A 41 -2.432 6.900 10.919 1.00 0.00 H new ATOM 575 N CYS A 42 -0.748 4.468 7.780 1.00 0.00 N ATOM 576 CA CYS A 42 -1.475 3.831 6.688 1.00 0.00 C ATOM 577 C CYS A 42 -1.172 2.336 6.632 1.00 0.00 C ATOM 578 O CYS A 42 -2.052 1.524 6.346 1.00 0.00 O ATOM 579 CB CYS A 42 -1.111 4.487 5.354 1.00 0.00 C ATOM 580 SG CYS A 42 -1.949 6.076 5.054 1.00 0.00 S ATOM 0 H CYS A 42 -0.158 5.249 7.494 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.542 3.961 6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.033 4.645 5.321 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.357 3.800 4.544 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.576 6.553 3.904 1.00 0.00 H new ATOM 585 N PHE A 43 0.078 1.981 6.908 1.00 0.00 N ATOM 586 CA PHE A 43 0.498 0.585 6.889 1.00 0.00 C ATOM 587 C PHE A 43 -0.046 -0.164 8.102 1.00 0.00 C ATOM 588 O PHE A 43 0.488 -0.052 9.205 1.00 0.00 O ATOM 589 CB PHE A 43 2.025 0.490 6.860 1.00 0.00 C ATOM 590 CG PHE A 43 2.534 -0.828 6.351 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.710 -1.898 7.214 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.838 -0.997 5.009 1.00 0.00 C ATOM 593 CE1 PHE A 43 3.178 -3.113 6.748 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.306 -2.210 4.538 1.00 0.00 C ATOM 595 CZ PHE A 43 3.477 -3.268 5.409 1.00 0.00 C ATOM 0 H PHE A 43 0.818 2.641 7.148 1.00 0.00 H new ATOM 0 HA PHE A 43 0.095 0.123 5.988 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.419 1.289 6.232 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.411 0.655 7.866 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.479 -1.782 8.263 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.708 -0.172 4.324 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.309 -3.940 7.431 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.538 -2.330 3.490 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.844 -4.216 5.043 1.00 0.00 H new ATOM 605 N ARG A 44 -1.113 -0.927 7.888 1.00 0.00 N ATOM 606 CA ARG A 44 -1.732 -1.693 8.964 1.00 0.00 C ATOM 607 C ARG A 44 -2.576 -2.834 8.403 1.00 0.00 C ATOM 608 O ARG A 44 -2.850 -2.886 7.203 1.00 0.00 O ATOM 609 CB ARG A 44 -2.601 -0.782 9.833 1.00 0.00 C ATOM 610 CG ARG A 44 -3.141 0.431 9.093 1.00 0.00 C ATOM 611 CD ARG A 44 -4.427 0.104 8.351 1.00 0.00 C ATOM 612 NE ARG A 44 -4.712 1.072 7.296 1.00 0.00 N ATOM 613 CZ ARG A 44 -5.257 2.263 7.519 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.573 2.631 8.754 1.00 0.00 N ATOM 615 NH2 ARG A 44 -5.486 3.090 6.507 1.00 0.00 N ATOM 0 H ARG A 44 -1.567 -1.031 6.980 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.937 -2.118 9.577 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.438 -1.359 10.226 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.016 -0.444 10.689 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.324 1.239 9.801 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.393 0.790 8.386 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.352 -0.893 7.917 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.257 0.082 9.057 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.480 0.820 6.335 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.398 1.999 9.535 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.991 3.546 8.922 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.244 2.812 5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.904 4.004 6.680 1.00 0.00 H new ATOM 629 N CYS A 45 -2.984 -3.746 9.278 1.00 0.00 N ATOM 630 CA CYS A 45 -3.796 -4.887 8.871 1.00 0.00 C ATOM 631 C CYS A 45 -4.953 -4.442 7.981 1.00 0.00 C ATOM 632 O CYS A 45 -5.292 -3.259 7.931 1.00 0.00 O ATOM 633 CB CYS A 45 -4.336 -5.620 10.101 1.00 0.00 C ATOM 634 SG CYS A 45 -5.030 -7.265 9.741 1.00 0.00 S ATOM 0 H CYS A 45 -2.766 -3.718 10.274 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.163 -5.567 8.300 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.532 -5.728 10.828 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.107 -5.006 10.567 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.598 -8.120 10.620 1.00 0.00 H new ATOM 639 N HIS A 46 -5.556 -5.398 7.282 1.00 0.00 N ATOM 640 CA HIS A 46 -6.676 -5.106 6.394 1.00 0.00 C ATOM 641 C HIS A 46 -7.995 -5.548 7.021 1.00 0.00 C ATOM 642 O HIS A 46 -9.068 -5.313 6.465 1.00 0.00 O ATOM 643 CB HIS A 46 -6.480 -5.799 5.046 1.00 0.00 C ATOM 644 CG HIS A 46 -7.710 -5.804 4.191 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.792 -6.616 4.201 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.925 -4.894 3.177 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.634 -6.185 3.205 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -9.088 -5.145 2.603 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.288 -6.382 7.313 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.712 -4.028 6.237 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.674 -5.303 4.506 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.163 -6.828 5.218 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.248 -4.100 2.896 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.588 -6.626 2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.495 -4.624 1.826 1.00 0.00 H new ATOM 656 N THR A 47 -7.907 -6.190 8.181 1.00 0.00 N ATOM 657 CA THR A 47 -9.093 -6.667 8.882 1.00 0.00 C ATOM 658 C THR A 47 -9.245 -5.981 10.235 1.00 0.00 C ATOM 659 O THR A 47 -10.360 -5.783 10.720 1.00 0.00 O ATOM 660 CB THR A 47 -9.044 -8.192 9.095 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.290 -8.868 7.857 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.072 -8.626 10.129 1.00 0.00 C ATOM 0 H THR A 47 -7.027 -6.392 8.655 1.00 0.00 H new ATOM 0 HA THR A 47 -9.951 -6.422 8.255 1.00 0.00 H new ATOM 0 HB THR A 47 -8.051 -8.455 9.460 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.255 -9.837 8.001 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.019 -9.706 10.263 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.864 -8.132 11.078 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.070 -8.351 9.788 1.00 0.00 H new ATOM 670 N CYS A 48 -8.119 -5.618 10.839 1.00 0.00 N ATOM 671 CA CYS A 48 -8.127 -4.953 12.136 1.00 0.00 C ATOM 672 C CYS A 48 -7.458 -3.584 12.050 1.00 0.00 C ATOM 673 O CYS A 48 -7.482 -2.810 13.006 1.00 0.00 O ATOM 674 CB CYS A 48 -7.414 -5.816 13.180 1.00 0.00 C ATOM 675 SG CYS A 48 -5.722 -6.304 12.711 1.00 0.00 S ATOM 0 H CYS A 48 -7.189 -5.773 10.451 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.165 -4.813 12.437 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.375 -5.270 14.122 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.004 -6.715 13.357 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.739 -6.850 11.531 1.00 0.00 H new ATOM 680 N GLU A 49 -6.862 -3.295 10.897 1.00 0.00 N ATOM 681 CA GLU A 49 -6.187 -2.020 10.686 1.00 0.00 C ATOM 682 C GLU A 49 -5.123 -1.785 11.755 1.00 0.00 C ATOM 683 O GLU A 49 -4.827 -0.644 12.111 1.00 0.00 O ATOM 684 CB GLU A 49 -7.199 -0.872 10.699 1.00 0.00 C ATOM 685 CG GLU A 49 -8.288 -1.010 9.647 1.00 0.00 C ATOM 686 CD GLU A 49 -8.870 0.327 9.232 1.00 0.00 C ATOM 687 OE1 GLU A 49 -8.823 1.274 10.045 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.373 0.427 8.094 1.00 0.00 O ATOM 0 H GLU A 49 -6.833 -3.926 10.096 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.699 -2.054 9.712 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.662 -0.818 11.684 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.671 0.069 10.542 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.879 -1.512 8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -9.085 -1.644 10.035 1.00 0.00 H new ATOM 695 N ALA A 50 -4.551 -2.872 12.262 1.00 0.00 N ATOM 696 CA ALA A 50 -3.520 -2.785 13.287 1.00 0.00 C ATOM 697 C ALA A 50 -2.141 -2.593 12.665 1.00 0.00 C ATOM 698 O ALA A 50 -1.714 -3.381 11.820 1.00 0.00 O ATOM 699 CB ALA A 50 -3.537 -4.031 14.161 1.00 0.00 C ATOM 0 H ALA A 50 -4.785 -3.824 11.979 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.734 -1.915 13.908 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.761 -3.952 14.923 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.510 -4.124 14.643 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.352 -4.911 13.544 1.00 0.00 H new ATOM 705 N THR A 51 -1.447 -1.541 13.087 1.00 0.00 N ATOM 706 CA THR A 51 -0.118 -1.244 12.569 1.00 0.00 C ATOM 707 C THR A 51 0.697 -2.519 12.384 1.00 0.00 C ATOM 708 O THR A 51 1.030 -3.201 13.354 1.00 0.00 O ATOM 709 CB THR A 51 0.649 -0.289 13.503 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.079 0.935 13.657 1.00 0.00 O ATOM 711 CG2 THR A 51 2.037 0.006 12.955 1.00 0.00 C ATOM 0 H THR A 51 -1.784 -0.880 13.787 1.00 0.00 H new ATOM 0 HA THR A 51 -0.256 -0.761 11.602 1.00 0.00 H new ATOM 0 HB THR A 51 0.755 -0.773 14.474 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.414 1.536 14.253 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.559 0.682 13.632 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.599 -0.924 12.867 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.949 0.471 11.973 1.00 0.00 H new ATOM 719 N LEU A 52 1.017 -2.835 11.134 1.00 0.00 N ATOM 720 CA LEU A 52 1.795 -4.029 10.822 1.00 0.00 C ATOM 721 C LEU A 52 3.284 -3.781 11.040 1.00 0.00 C ATOM 722 O LEU A 52 3.946 -3.154 10.214 1.00 0.00 O ATOM 723 CB LEU A 52 1.544 -4.461 9.377 1.00 0.00 C ATOM 724 CG LEU A 52 0.106 -4.848 9.031 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.033 -5.112 7.540 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.325 -6.068 9.833 1.00 0.00 C ATOM 0 H LEU A 52 0.750 -2.281 10.320 1.00 0.00 H new ATOM 0 HA LEU A 52 1.477 -4.826 11.494 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.849 -3.648 8.718 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.191 -5.310 9.155 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.547 -4.015 9.293 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.063 -5.386 7.314 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.234 -4.213 6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.631 -5.927 7.251 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.351 -6.330 9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.332 -6.906 9.602 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.265 -5.843 10.898 1.00 0.00 H new ATOM 738 N TRP A 53 3.804 -4.279 12.156 1.00 0.00 N ATOM 739 CA TRP A 53 5.216 -4.113 12.481 1.00 0.00 C ATOM 740 C TRP A 53 6.089 -4.963 11.565 1.00 0.00 C ATOM 741 O TRP A 53 5.656 -5.980 11.022 1.00 0.00 O ATOM 742 CB TRP A 53 5.472 -4.488 13.942 1.00 0.00 C ATOM 743 CG TRP A 53 4.390 -4.028 14.872 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.262 -4.715 15.220 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.333 -2.779 15.569 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.507 -3.968 16.092 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.143 -2.777 16.323 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.172 -1.664 15.631 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.774 -1.702 17.127 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.804 -0.597 16.429 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.614 -0.622 17.169 1.00 0.00 C ATOM 0 H TRP A 53 3.270 -4.801 12.851 1.00 0.00 H new ATOM 0 HA TRP A 53 5.477 -3.065 12.331 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.572 -5.571 14.020 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.421 -4.057 14.259 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.002 -5.700 14.862 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.617 -4.254 16.501 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.092 -1.636 15.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.857 -1.720 17.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.445 0.271 16.483 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.355 0.227 17.784 1.00 0.00 H new ATOM 762 N PRO A 54 7.350 -4.540 11.387 1.00 0.00 N ATOM 763 CA PRO A 54 8.310 -5.250 10.537 1.00 0.00 C ATOM 764 C PRO A 54 8.739 -6.585 11.136 1.00 0.00 C ATOM 765 O PRO A 54 9.687 -7.212 10.665 1.00 0.00 O ATOM 766 CB PRO A 54 9.500 -4.289 10.467 1.00 0.00 C ATOM 767 CG PRO A 54 9.403 -3.476 11.712 1.00 0.00 C ATOM 768 CD PRO A 54 7.935 -3.338 12.003 1.00 0.00 C ATOM 0 HA PRO A 54 7.886 -5.498 9.564 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.445 -4.831 10.421 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.449 -3.660 9.578 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.920 -3.964 12.538 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.868 -2.499 11.577 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.740 -3.300 13.075 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.524 -2.425 11.572 1.00 0.00 H new ATOM 776 N GLY A 55 8.032 -7.016 12.177 1.00 0.00 N ATOM 777 CA GLY A 55 8.355 -8.275 12.822 1.00 0.00 C ATOM 778 C GLY A 55 7.123 -9.006 13.316 1.00 0.00 C ATOM 779 O GLY A 55 7.141 -9.619 14.383 1.00 0.00 O ATOM 0 H GLY A 55 7.242 -6.516 12.585 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.894 -8.911 12.120 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.024 -8.088 13.662 1.00 0.00 H new ATOM 783 N GLY A 56 6.046 -8.940 12.539 1.00 0.00 N ATOM 784 CA GLY A 56 4.813 -9.603 12.921 1.00 0.00 C ATOM 785 C GLY A 56 3.701 -9.386 11.914 1.00 0.00 C ATOM 786 O GLY A 56 2.600 -8.971 12.275 1.00 0.00 O ATOM 0 H GLY A 56 6.006 -8.439 11.651 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.997 -10.672 13.029 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.493 -9.235 13.896 1.00 0.00 H new ATOM 790 N TYR A 57 3.990 -9.665 10.648 1.00 0.00 N ATOM 791 CA TYR A 57 3.007 -9.494 9.584 1.00 0.00 C ATOM 792 C TYR A 57 3.366 -10.343 8.369 1.00 0.00 C ATOM 793 O TYR A 57 4.462 -10.896 8.287 1.00 0.00 O ATOM 794 CB TYR A 57 2.912 -8.021 9.181 1.00 0.00 C ATOM 795 CG TYR A 57 4.002 -7.582 8.230 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.318 -7.462 8.659 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.717 -7.289 6.903 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.318 -7.060 7.794 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.710 -6.888 6.030 1.00 0.00 C ATOM 800 CZ TYR A 57 6.009 -6.775 6.481 1.00 0.00 C ATOM 801 OH TYR A 57 7.001 -6.376 5.615 1.00 0.00 O ATOM 0 H TYR A 57 4.897 -10.010 10.333 1.00 0.00 H new ATOM 0 HA TYR A 57 2.039 -9.824 9.962 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.942 -7.842 8.716 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.954 -7.404 10.079 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.564 -7.687 9.686 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.701 -7.376 6.547 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.336 -6.970 8.145 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.471 -6.664 5.001 1.00 0.00 H new ATOM 0 HH TYR A 57 6.616 -6.216 4.728 1.00 0.00 H new ATOM 811 N GLU A 58 2.433 -10.441 7.427 1.00 0.00 N ATOM 812 CA GLU A 58 2.650 -11.223 6.215 1.00 0.00 C ATOM 813 C GLU A 58 1.710 -10.773 5.101 1.00 0.00 C ATOM 814 O GLU A 58 0.603 -10.302 5.362 1.00 0.00 O ATOM 815 CB GLU A 58 2.445 -12.713 6.500 1.00 0.00 C ATOM 816 CG GLU A 58 3.690 -13.409 7.022 1.00 0.00 C ATOM 817 CD GLU A 58 3.655 -14.909 6.804 1.00 0.00 C ATOM 818 OE1 GLU A 58 3.115 -15.345 5.765 1.00 0.00 O ATOM 819 OE2 GLU A 58 4.167 -15.647 7.672 1.00 0.00 O ATOM 0 H GLU A 58 1.520 -9.989 7.480 1.00 0.00 H new ATOM 0 HA GLU A 58 3.677 -11.061 5.887 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.642 -12.828 7.228 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.119 -13.208 5.585 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.568 -12.994 6.527 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.797 -13.203 8.087 1.00 0.00 H new ATOM 826 N GLN A 59 2.160 -10.920 3.859 1.00 0.00 N ATOM 827 CA GLN A 59 1.360 -10.527 2.705 1.00 0.00 C ATOM 828 C GLN A 59 0.733 -11.747 2.037 1.00 0.00 C ATOM 829 O GLN A 59 1.437 -12.619 1.528 1.00 0.00 O ATOM 830 CB GLN A 59 2.220 -9.765 1.697 1.00 0.00 C ATOM 831 CG GLN A 59 1.471 -9.366 0.436 1.00 0.00 C ATOM 832 CD GLN A 59 2.396 -9.115 -0.738 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.599 -8.915 -0.564 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.839 -9.124 -1.944 1.00 0.00 N ATOM 0 H GLN A 59 3.074 -11.308 3.626 1.00 0.00 H new ATOM 0 HA GLN A 59 0.560 -9.875 3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.615 -8.868 2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.075 -10.382 1.422 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.763 -10.153 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.889 -8.466 0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.838 -9.294 -2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.412 -8.961 -2.772 1.00 0.00 H new ATOM 843 N HIS A 60 -0.595 -11.801 2.043 1.00 0.00 N ATOM 844 CA HIS A 60 -1.318 -12.914 1.437 1.00 0.00 C ATOM 845 C HIS A 60 -1.338 -12.786 -0.083 1.00 0.00 C ATOM 846 O HIS A 60 -1.801 -11.790 -0.640 1.00 0.00 O ATOM 847 CB HIS A 60 -2.748 -12.975 1.975 1.00 0.00 C ATOM 848 CG HIS A 60 -3.428 -14.285 1.721 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.294 -14.492 0.669 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.363 -15.460 2.390 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.735 -15.737 0.703 1.00 0.00 C ATOM 852 NE2 HIS A 60 -4.184 -16.346 1.738 1.00 0.00 N ATOM 0 H HIS A 60 -1.192 -11.087 2.461 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.800 -13.837 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.732 -12.785 3.048 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.333 -12.177 1.519 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.554 -13.793 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.775 -15.663 3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.428 -16.181 0.004 1.00 0.00 H new ATOM 860 N PRO A 61 -0.823 -13.815 -0.771 1.00 0.00 N ATOM 861 CA PRO A 61 -0.770 -13.841 -2.236 1.00 0.00 C ATOM 862 C PRO A 61 -2.152 -13.985 -2.864 1.00 0.00 C ATOM 863 O PRO A 61 -2.457 -13.346 -3.870 1.00 0.00 O ATOM 864 CB PRO A 61 0.086 -15.073 -2.539 1.00 0.00 C ATOM 865 CG PRO A 61 -0.085 -15.955 -1.350 1.00 0.00 C ATOM 866 CD PRO A 61 -0.253 -15.034 -0.173 1.00 0.00 C ATOM 0 HA PRO A 61 -0.367 -12.914 -2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -0.244 -15.570 -3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.132 -14.802 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.954 -16.603 -1.466 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.781 -16.604 -1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.917 -15.460 0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.699 -14.833 0.319 1.00 0.00 H new ATOM 874 N GLY A 62 -2.985 -14.829 -2.262 1.00 0.00 N ATOM 875 CA GLY A 62 -4.326 -15.041 -2.776 1.00 0.00 C ATOM 876 C GLY A 62 -4.918 -13.786 -3.387 1.00 0.00 C ATOM 877 O GLY A 62 -5.399 -13.807 -4.520 1.00 0.00 O ATOM 0 H GLY A 62 -2.755 -15.369 -1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -4.303 -15.831 -3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.971 -15.387 -1.968 1.00 0.00 H new ATOM 881 N ASP A 63 -4.884 -12.692 -2.635 1.00 0.00 N ATOM 882 CA ASP A 63 -5.422 -11.422 -3.108 1.00 0.00 C ATOM 883 C ASP A 63 -4.298 -10.457 -3.472 1.00 0.00 C ATOM 884 O ASP A 63 -4.286 -9.884 -4.560 1.00 0.00 O ATOM 885 CB ASP A 63 -6.323 -10.796 -2.042 1.00 0.00 C ATOM 886 CG ASP A 63 -7.760 -11.270 -2.148 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.972 -12.439 -2.533 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.672 -10.473 -1.845 1.00 0.00 O ATOM 0 H ASP A 63 -4.489 -12.659 -1.695 1.00 0.00 H new ATOM 0 HA ASP A 63 -6.013 -11.617 -4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.935 -11.040 -1.053 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.293 -9.711 -2.137 1.00 0.00 H new ATOM 893 N GLY A 64 -3.355 -10.281 -2.551 1.00 0.00 N ATOM 894 CA GLY A 64 -2.240 -9.384 -2.793 1.00 0.00 C ATOM 895 C GLY A 64 -2.229 -8.204 -1.842 1.00 0.00 C ATOM 896 O GLY A 64 -1.957 -7.073 -2.247 1.00 0.00 O ATOM 0 H GLY A 64 -3.343 -10.744 -1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.305 -9.936 -2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.287 -9.019 -3.819 1.00 0.00 H new ATOM 900 N HIS A 65 -2.527 -8.465 -0.573 1.00 0.00 N ATOM 901 CA HIS A 65 -2.551 -7.415 0.439 1.00 0.00 C ATOM 902 C HIS A 65 -1.692 -7.798 1.640 1.00 0.00 C ATOM 903 O HIS A 65 -1.013 -8.825 1.628 1.00 0.00 O ATOM 904 CB HIS A 65 -3.987 -7.145 0.890 1.00 0.00 C ATOM 905 CG HIS A 65 -4.840 -6.521 -0.172 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.390 -5.262 -0.052 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.237 -6.990 -1.378 1.00 0.00 C ATOM 908 CE1 HIS A 65 -6.089 -4.984 -1.138 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.011 -6.017 -1.959 1.00 0.00 N ATOM 0 H HIS A 65 -2.755 -9.395 -0.221 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.141 -6.508 -0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.443 -8.083 1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.969 -6.490 1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -4.990 -7.951 -1.804 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.632 -4.069 -1.323 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.454 -6.081 -2.876 1.00 0.00 H new ATOM 917 N PHE A 66 -1.725 -6.966 2.675 1.00 0.00 N ATOM 918 CA PHE A 66 -0.948 -7.216 3.883 1.00 0.00 C ATOM 919 C PHE A 66 -1.863 -7.372 5.095 1.00 0.00 C ATOM 920 O PHE A 66 -2.654 -6.482 5.408 1.00 0.00 O ATOM 921 CB PHE A 66 0.044 -6.076 4.122 1.00 0.00 C ATOM 922 CG PHE A 66 1.135 -6.005 3.092 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.970 -5.253 1.941 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.325 -6.691 3.276 1.00 0.00 C ATOM 925 CE1 PHE A 66 1.972 -5.187 0.991 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.330 -6.628 2.329 1.00 0.00 C ATOM 927 CZ PHE A 66 3.154 -5.874 1.186 1.00 0.00 C ATOM 0 H PHE A 66 -2.282 -6.112 2.702 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.396 -8.145 3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.497 -5.130 4.132 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.493 -6.197 5.108 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.048 -4.712 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.469 -7.281 4.169 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.831 -4.598 0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.252 -7.168 2.483 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.939 -5.822 0.446 1.00 0.00 H new ATOM 937 N TYR A 67 -1.748 -8.509 5.773 1.00 0.00 N ATOM 938 CA TYR A 67 -2.565 -8.784 6.948 1.00 0.00 C ATOM 939 C TYR A 67 -1.698 -9.227 8.123 1.00 0.00 C ATOM 940 O TYR A 67 -0.533 -9.584 7.950 1.00 0.00 O ATOM 941 CB TYR A 67 -3.605 -9.861 6.632 1.00 0.00 C ATOM 942 CG TYR A 67 -4.355 -9.617 5.343 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.760 -9.864 4.112 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.661 -9.142 5.355 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.442 -9.642 2.931 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.351 -8.919 4.179 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.737 -9.170 2.970 1.00 0.00 C ATOM 948 OH TYR A 67 -6.421 -8.949 1.796 1.00 0.00 O ATOM 0 H TYR A 67 -1.097 -9.255 5.528 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.078 -7.863 7.226 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.108 -10.829 6.576 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.319 -9.917 7.453 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.747 -10.236 4.078 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.145 -8.944 6.300 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -3.963 -9.837 1.983 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.366 -8.550 4.206 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.321 -8.618 1.999 1.00 0.00 H new ATOM 958 N CYS A 68 -2.277 -9.202 9.319 1.00 0.00 N ATOM 959 CA CYS A 68 -1.560 -9.601 10.524 1.00 0.00 C ATOM 960 C CYS A 68 -1.401 -11.117 10.586 1.00 0.00 C ATOM 961 O CYS A 68 -2.012 -11.849 9.806 1.00 0.00 O ATOM 962 CB CYS A 68 -2.296 -9.103 11.769 1.00 0.00 C ATOM 963 SG CYS A 68 -3.952 -9.829 11.994 1.00 0.00 S ATOM 0 H CYS A 68 -3.241 -8.910 9.479 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.568 -9.151 10.492 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.691 -9.325 12.648 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.391 -8.019 11.712 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.494 -9.348 13.074 1.00 0.00 H new ATOM 968 N LEU A 69 -0.578 -11.582 11.519 1.00 0.00 N ATOM 969 CA LEU A 69 -0.339 -13.012 11.684 1.00 0.00 C ATOM 970 C LEU A 69 -1.484 -13.672 12.445 1.00 0.00 C ATOM 971 O LEU A 69 -1.353 -14.795 12.930 1.00 0.00 O ATOM 972 CB LEU A 69 0.981 -13.246 12.422 1.00 0.00 C ATOM 973 CG LEU A 69 2.209 -12.546 11.840 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.459 -12.924 12.620 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.372 -12.891 10.367 1.00 0.00 C ATOM 0 H LEU A 69 -0.065 -10.990 12.173 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.280 -13.462 10.693 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.859 -12.922 13.455 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.176 -14.318 12.445 1.00 0.00 H new ATOM 0 HG LEU A 69 2.064 -11.469 11.926 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.323 -12.416 12.191 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.342 -12.625 13.662 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.609 -14.002 12.567 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.251 -12.384 9.970 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.494 -13.969 10.257 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.488 -12.568 9.818 1.00 0.00 H new ATOM 987 N GLN A 70 -2.606 -12.966 12.544 1.00 0.00 N ATOM 988 CA GLN A 70 -3.775 -13.484 13.244 1.00 0.00 C ATOM 989 C GLN A 70 -5.005 -13.461 12.343 1.00 0.00 C ATOM 990 O GLN A 70 -6.007 -14.118 12.625 1.00 0.00 O ATOM 991 CB GLN A 70 -4.041 -12.668 14.511 1.00 0.00 C ATOM 992 CG GLN A 70 -4.889 -13.399 15.539 1.00 0.00 C ATOM 993 CD GLN A 70 -5.123 -12.578 16.792 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.495 -11.407 16.720 1.00 0.00 O ATOM 995 NE2 GLN A 70 -4.905 -13.190 17.950 1.00 0.00 N ATOM 0 H GLN A 70 -2.730 -12.034 12.148 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.571 -14.518 13.522 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.088 -12.397 14.965 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.539 -11.738 14.236 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.850 -13.658 15.094 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -4.400 -14.335 15.809 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -4.597 -14.162 17.963 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.045 -12.688 18.827 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.922 -12.700 11.257 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.029 -12.591 10.313 1.00 0.00 C ATOM 1006 C HIS A 71 -5.618 -13.096 8.933 1.00 0.00 C ATOM 1007 O HIS A 71 -6.466 -13.431 8.105 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.505 -11.141 10.217 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.314 -10.697 11.397 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.815 -9.419 11.528 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.711 -11.371 12.502 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.483 -9.325 12.664 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.436 -10.496 13.273 1.00 0.00 N ATOM 0 H HIS A 71 -4.100 -12.150 11.008 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.848 -13.211 10.679 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.638 -10.489 10.115 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.101 -11.022 9.312 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.497 -12.404 12.734 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -8.983 -8.441 13.032 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.868 -10.715 14.171 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.312 -13.147 8.692 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.789 -13.610 7.412 1.00 0.00 C ATOM 1023 C LEU A 72 -4.471 -14.905 6.980 1.00 0.00 C ATOM 1024 O LEU A 72 -4.322 -15.953 7.609 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.277 -13.823 7.504 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.559 -14.120 6.187 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.099 -12.830 5.527 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.379 -15.052 6.421 1.00 0.00 C ATOM 0 H LEU A 72 -3.597 -12.874 9.366 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.998 -12.845 6.664 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.831 -12.931 7.945 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.088 -14.647 8.192 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.261 -14.616 5.517 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.590 -13.061 4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.963 -12.197 5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.414 -12.305 6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.120 -15.252 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.324 -14.583 7.109 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.735 -15.989 6.849 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.236 -14.833 5.881 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.954 -15.990 5.340 1.00 0.00 C ATOM 1042 C PRO A 73 -5.012 -17.026 4.735 1.00 0.00 C ATOM 1043 O PRO A 73 -3.792 -16.885 4.809 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.845 -15.379 4.255 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.141 -14.132 3.845 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.459 -13.616 5.082 1.00 0.00 C ATOM 0 HA PRO A 73 -6.506 -16.525 6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.967 -16.060 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.843 -15.163 4.637 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.417 -14.334 3.056 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.844 -13.398 3.452 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.521 -13.114 4.844 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.081 -12.895 5.613 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.587 -18.065 4.138 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.797 -19.124 3.521 1.00 0.00 C ATOM 1056 C GLN A 74 -5.627 -19.899 2.503 1.00 0.00 C ATOM 1057 O GLN A 74 -6.676 -20.454 2.833 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.260 -20.076 4.590 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.893 -19.681 5.126 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.869 -19.484 4.025 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.162 -20.418 3.646 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.785 -18.266 3.505 1.00 0.00 N ATOM 0 H GLN A 74 -6.596 -18.196 4.068 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.958 -18.662 3.001 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.968 -20.116 5.418 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -4.201 -21.081 4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.985 -18.759 5.701 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.540 -20.451 5.812 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -2.391 -17.521 3.850 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -1.115 -18.074 2.761 1.00 0.00 H new