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 65 HIS : no HD1:sc= 0 X(o=-0.69,f=-0.69) USER MOD Set 1.2: A 67 TYR OH : rot 180:sc= -0.687 USER MOD Set 2.1: A 45 CYS SG : rot 140:sc= 2.03 USER MOD Set 2.2: A 48 CYS SG : rot -53:sc= -0.212 USER MOD Set 2.3: A 68 CYS SG : rot -137:sc= -0.874 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -9.02! C(o=-8.1!,f=-11!) USER MOD Set 3.1: A 18 CYS SG : rot 150:sc= -1.97! USER MOD Set 3.2: A 21 CYS SG : rot -28:sc= -0.992 USER MOD Set 3.3: A 39 HIS : +bothHN:sc= -5.1 K(o=-8.1,f=-12!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc=-0.00889 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 76:sc= 0.363 USER MOD Single : A 34 ASN : amide:sc= -0.196 K(o=-0.2,f=-3.3!) USER MOD Single : A 36 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=-0.048) USER MOD Single : A 41 SER OG : rot 180:sc= 0.369 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.81 F(o=-3.6!,f=-1.8) 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= -2.87 K(o=-2.9,f=-4.5!) USER MOD Single : A 60 HIS : no HE2:sc= -4.94! C(o=-4.9!,f=-10!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 74 GLN : amide:sc= -0.0849 K(o=-0.085,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.583 9.430 -3.136 1.00 0.00 N ATOM 167 CA ASP A 16 8.988 9.266 -1.744 1.00 0.00 C ATOM 168 C ASP A 16 7.866 9.681 -0.799 1.00 0.00 C ATOM 169 O ASP A 16 8.114 10.245 0.268 1.00 0.00 O ATOM 170 CB ASP A 16 10.245 10.090 -1.456 1.00 0.00 C ATOM 171 CG ASP A 16 10.311 11.355 -2.289 1.00 0.00 C ATOM 172 OD1 ASP A 16 9.314 12.107 -2.306 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.360 11.593 -2.924 1.00 0.00 O ATOM 0 HA ASP A 16 9.208 8.211 -1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.269 10.353 -0.398 1.00 0.00 H new ATOM 0 HB3 ASP A 16 11.128 9.482 -1.653 1.00 0.00 H new ATOM 178 N LEU A 17 6.630 9.400 -1.197 1.00 0.00 N ATOM 179 CA LEU A 17 5.467 9.745 -0.386 1.00 0.00 C ATOM 180 C LEU A 17 4.571 8.529 -0.174 1.00 0.00 C ATOM 181 O LEU A 17 4.323 7.758 -1.101 1.00 0.00 O ATOM 182 CB LEU A 17 4.672 10.869 -1.051 1.00 0.00 C ATOM 183 CG LEU A 17 5.494 12.018 -1.636 1.00 0.00 C ATOM 184 CD1 LEU A 17 4.620 12.912 -2.502 1.00 0.00 C ATOM 185 CD2 LEU A 17 6.150 12.824 -0.525 1.00 0.00 C ATOM 0 H LEU A 17 6.407 8.934 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 17 5.822 10.086 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.069 10.437 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.980 11.281 -0.316 1.00 0.00 H new ATOM 0 HG LEU A 17 6.279 11.596 -2.263 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.222 13.724 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.198 12.327 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.813 13.326 -1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.731 13.637 -0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.381 13.236 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.809 12.177 0.054 1.00 0.00 H new ATOM 197 N CYS A 18 4.087 8.364 1.053 1.00 0.00 N ATOM 198 CA CYS A 18 3.216 7.244 1.388 1.00 0.00 C ATOM 199 C CYS A 18 2.216 6.978 0.266 1.00 0.00 C ATOM 200 O CYS A 18 1.987 7.831 -0.590 1.00 0.00 O ATOM 201 CB CYS A 18 2.472 7.522 2.695 1.00 0.00 C ATOM 202 SG CYS A 18 1.071 6.399 3.006 1.00 0.00 S ATOM 0 H CYS A 18 4.284 8.992 1.832 1.00 0.00 H new ATOM 0 HA CYS A 18 3.838 6.358 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.175 7.447 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.105 8.548 2.681 1.00 0.00 H new ATOM 0 HG CYS A 18 0.912 6.248 4.287 1.00 0.00 H new ATOM 207 N ALA A 19 1.624 5.788 0.279 1.00 0.00 N ATOM 208 CA ALA A 19 0.647 5.410 -0.735 1.00 0.00 C ATOM 209 C ALA A 19 -0.775 5.677 -0.253 1.00 0.00 C ATOM 210 O ALA A 19 -1.616 6.167 -1.008 1.00 0.00 O ATOM 211 CB ALA A 19 0.814 3.945 -1.108 1.00 0.00 C ATOM 0 H ALA A 19 1.804 5.069 0.980 1.00 0.00 H new ATOM 0 HA ALA A 19 0.823 6.021 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.078 3.676 -1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.817 3.782 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.667 3.325 -0.224 1.00 0.00 H new ATOM 217 N LEU A 20 -1.038 5.350 1.008 1.00 0.00 N ATOM 218 CA LEU A 20 -2.360 5.554 1.591 1.00 0.00 C ATOM 219 C LEU A 20 -2.804 7.005 1.439 1.00 0.00 C ATOM 220 O LEU A 20 -3.792 7.296 0.763 1.00 0.00 O ATOM 221 CB LEU A 20 -2.353 5.162 3.069 1.00 0.00 C ATOM 222 CG LEU A 20 -2.777 3.728 3.386 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.575 2.797 3.358 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.472 3.664 4.739 1.00 0.00 C ATOM 0 H LEU A 20 -0.354 4.943 1.646 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.068 4.920 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.348 5.317 3.460 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.013 5.842 3.608 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.482 3.401 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.897 1.781 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.120 2.820 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.846 3.122 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.767 2.636 4.948 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.790 4.011 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.357 4.299 4.724 1.00 0.00 H new ATOM 236 N CYS A 21 -2.068 7.913 2.070 1.00 0.00 N ATOM 237 CA CYS A 21 -2.383 9.335 2.005 1.00 0.00 C ATOM 238 C CYS A 21 -1.464 10.051 1.020 1.00 0.00 C ATOM 239 O CYS A 21 -1.923 10.802 0.160 1.00 0.00 O ATOM 240 CB CYS A 21 -2.259 9.970 3.391 1.00 0.00 C ATOM 241 SG CYS A 21 -0.616 9.775 4.153 1.00 0.00 S ATOM 0 H CYS A 21 -1.248 7.689 2.633 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.411 9.439 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.488 11.033 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.008 9.529 4.049 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.059 8.687 3.710 1.00 0.00 H new ATOM 246 N GLY A 22 -0.163 9.813 1.152 1.00 0.00 N ATOM 247 CA GLY A 22 0.800 10.443 0.268 1.00 0.00 C ATOM 248 C GLY A 22 1.239 11.806 0.765 1.00 0.00 C ATOM 249 O GLY A 22 1.199 12.786 0.022 1.00 0.00 O ATOM 0 H GLY A 22 0.241 9.195 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.673 9.798 0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.364 10.545 -0.726 1.00 0.00 H new ATOM 253 N GLU A 23 1.656 11.869 2.026 1.00 0.00 N ATOM 254 CA GLU A 23 2.101 13.123 2.621 1.00 0.00 C ATOM 255 C GLU A 23 3.606 13.305 2.444 1.00 0.00 C ATOM 256 O GLU A 23 4.054 14.142 1.659 1.00 0.00 O ATOM 257 CB GLU A 23 1.742 13.164 4.108 1.00 0.00 C ATOM 258 CG GLU A 23 0.263 13.387 4.370 1.00 0.00 C ATOM 259 CD GLU A 23 -0.141 14.843 4.233 1.00 0.00 C ATOM 260 OE1 GLU A 23 0.265 15.480 3.239 1.00 0.00 O ATOM 261 OE2 GLU A 23 -0.864 15.344 5.120 1.00 0.00 O ATOM 0 H GLU A 23 1.695 11.067 2.654 1.00 0.00 H new ATOM 0 HA GLU A 23 1.591 13.939 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.048 12.227 4.573 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.312 13.959 4.589 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.320 12.785 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.019 13.039 5.374 1.00 0.00 H new ATOM 268 N HIS A 24 4.382 12.517 3.181 1.00 0.00 N ATOM 269 CA HIS A 24 5.837 12.590 3.107 1.00 0.00 C ATOM 270 C HIS A 24 6.480 11.472 3.921 1.00 0.00 C ATOM 271 O HIS A 24 6.166 11.287 5.098 1.00 0.00 O ATOM 272 CB HIS A 24 6.326 13.949 3.609 1.00 0.00 C ATOM 273 CG HIS A 24 7.651 14.356 3.041 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.776 15.154 1.923 1.00 0.00 N ATOM 275 CD2 HIS A 24 8.912 14.073 3.443 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.057 15.342 1.661 1.00 0.00 C ATOM 277 NE2 HIS A 24 9.768 14.697 2.569 1.00 0.00 N ATOM 0 H HIS A 24 4.028 11.820 3.836 1.00 0.00 H new ATOM 0 HA HIS A 24 6.130 12.469 2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.584 14.708 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.399 13.921 4.696 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.193 13.469 4.293 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.456 15.924 0.843 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.787 14.667 2.614 1.00 0.00 H new ATOM 285 N LEU A 25 7.380 10.728 3.288 1.00 0.00 N ATOM 286 CA LEU A 25 8.067 9.626 3.954 1.00 0.00 C ATOM 287 C LEU A 25 9.475 10.036 4.374 1.00 0.00 C ATOM 288 O LEU A 25 10.133 10.821 3.691 1.00 0.00 O ATOM 289 CB LEU A 25 8.132 8.408 3.031 1.00 0.00 C ATOM 290 CG LEU A 25 6.792 7.884 2.515 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.993 7.043 1.264 1.00 0.00 C ATOM 292 CD2 LEU A 25 6.083 7.078 3.594 1.00 0.00 C ATOM 0 H LEU A 25 7.651 10.867 2.315 1.00 0.00 H new ATOM 0 HA LEU A 25 7.502 9.366 4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.755 8.660 2.173 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.634 7.600 3.563 1.00 0.00 H new ATOM 0 HG LEU A 25 6.165 8.738 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.028 6.679 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.457 7.651 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.638 6.195 1.495 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.131 6.713 3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.706 6.232 3.884 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.904 7.711 4.463 1.00 0.00 H new ATOM 304 N TYR A 26 9.931 9.499 5.500 1.00 0.00 N ATOM 305 CA TYR A 26 11.260 9.810 6.011 1.00 0.00 C ATOM 306 C TYR A 26 12.114 8.549 6.109 1.00 0.00 C ATOM 307 O TYR A 26 11.628 7.438 5.898 1.00 0.00 O ATOM 308 CB TYR A 26 11.159 10.479 7.382 1.00 0.00 C ATOM 309 CG TYR A 26 12.468 11.055 7.873 1.00 0.00 C ATOM 310 CD1 TYR A 26 13.088 12.098 7.196 1.00 0.00 C ATOM 311 CD2 TYR A 26 13.086 10.555 9.013 1.00 0.00 C ATOM 312 CE1 TYR A 26 14.284 12.627 7.641 1.00 0.00 C ATOM 313 CE2 TYR A 26 14.281 11.079 9.466 1.00 0.00 C ATOM 314 CZ TYR A 26 14.877 12.114 8.776 1.00 0.00 C ATOM 315 OH TYR A 26 16.068 12.638 9.223 1.00 0.00 O ATOM 0 H TYR A 26 9.400 8.846 6.076 1.00 0.00 H new ATOM 0 HA TYR A 26 11.738 10.498 5.314 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.416 11.276 7.334 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.798 9.750 8.107 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.627 12.502 6.307 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.624 9.743 9.554 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.752 13.438 7.103 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.746 10.681 10.356 1.00 0.00 H new ATOM 0 HH TYR A 26 16.349 12.165 10.034 1.00 0.00 H new ATOM 325 N VAL A 27 13.391 8.731 6.432 1.00 0.00 N ATOM 326 CA VAL A 27 14.314 7.609 6.561 1.00 0.00 C ATOM 327 C VAL A 27 13.815 6.603 7.593 1.00 0.00 C ATOM 328 O VAL A 27 13.856 5.393 7.366 1.00 0.00 O ATOM 329 CB VAL A 27 15.722 8.085 6.963 1.00 0.00 C ATOM 330 CG1 VAL A 27 16.690 6.912 7.007 1.00 0.00 C ATOM 331 CG2 VAL A 27 16.215 9.158 6.004 1.00 0.00 C ATOM 0 H VAL A 27 13.810 9.644 6.609 1.00 0.00 H new ATOM 0 HA VAL A 27 14.366 7.128 5.585 1.00 0.00 H new ATOM 0 HB VAL A 27 15.669 8.519 7.962 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.680 7.268 7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.342 6.181 7.737 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.742 6.446 6.023 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.212 9.483 6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.254 8.752 4.993 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.534 10.008 6.028 1.00 0.00 H new ATOM 341 N LEU A 28 13.345 7.111 8.727 1.00 0.00 N ATOM 342 CA LEU A 28 12.838 6.257 9.795 1.00 0.00 C ATOM 343 C LEU A 28 11.315 6.312 9.859 1.00 0.00 C ATOM 344 O LEU A 28 10.715 5.979 10.881 1.00 0.00 O ATOM 345 CB LEU A 28 13.432 6.681 11.139 1.00 0.00 C ATOM 346 CG LEU A 28 14.913 6.362 11.349 1.00 0.00 C ATOM 347 CD1 LEU A 28 15.469 7.155 12.521 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.110 4.869 11.572 1.00 0.00 C ATOM 0 H LEU A 28 13.305 8.110 8.930 1.00 0.00 H new ATOM 0 HA LEU A 28 13.137 5.231 9.580 1.00 0.00 H new ATOM 0 HB2 LEU A 28 13.293 7.756 11.252 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.861 6.201 11.934 1.00 0.00 H new ATOM 0 HG LEU A 28 15.458 6.651 10.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.524 6.915 12.655 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.362 8.221 12.322 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.920 6.898 13.427 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.170 4.660 11.720 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.552 4.556 12.455 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.750 4.320 10.702 1.00 0.00 H new ATOM 360 N GLU A 29 10.696 6.733 8.760 1.00 0.00 N ATOM 361 CA GLU A 29 9.243 6.830 8.692 1.00 0.00 C ATOM 362 C GLU A 29 8.720 6.250 7.381 1.00 0.00 C ATOM 363 O GLU A 29 7.533 6.359 7.072 1.00 0.00 O ATOM 364 CB GLU A 29 8.800 8.288 8.831 1.00 0.00 C ATOM 365 CG GLU A 29 9.405 8.996 10.031 1.00 0.00 C ATOM 366 CD GLU A 29 8.856 10.398 10.219 1.00 0.00 C ATOM 367 OE1 GLU A 29 7.691 10.634 9.836 1.00 0.00 O ATOM 368 OE2 GLU A 29 9.591 11.257 10.747 1.00 0.00 O ATOM 0 H GLU A 29 11.178 7.012 7.906 1.00 0.00 H new ATOM 0 HA GLU A 29 8.827 6.252 9.517 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.072 8.830 7.925 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.713 8.323 8.909 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.211 8.410 10.930 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.487 9.047 9.911 1.00 0.00 H new ATOM 375 N ARG A 30 9.614 5.633 6.615 1.00 0.00 N ATOM 376 CA ARG A 30 9.243 5.038 5.337 1.00 0.00 C ATOM 377 C ARG A 30 9.314 3.515 5.406 1.00 0.00 C ATOM 378 O ARG A 30 10.319 2.949 5.839 1.00 0.00 O ATOM 379 CB ARG A 30 10.161 5.552 4.226 1.00 0.00 C ATOM 380 CG ARG A 30 11.518 4.869 4.192 1.00 0.00 C ATOM 381 CD ARG A 30 12.355 5.352 3.017 1.00 0.00 C ATOM 382 NE ARG A 30 13.596 4.594 2.882 1.00 0.00 N ATOM 383 CZ ARG A 30 14.257 4.465 1.737 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.798 5.039 0.634 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.380 3.759 1.694 1.00 0.00 N ATOM 0 H ARG A 30 10.600 5.532 6.857 1.00 0.00 H new ATOM 0 HA ARG A 30 8.216 5.327 5.114 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.668 5.410 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.307 6.625 4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.049 5.065 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.382 3.790 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.775 5.265 2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.588 6.409 3.148 1.00 0.00 H new ATOM 0 HE ARG A 30 13.976 4.139 3.712 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.935 5.582 0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.308 4.938 -0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.736 3.315 2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.887 3.660 0.814 1.00 0.00 H new ATOM 399 N LEU A 31 8.242 2.858 4.977 1.00 0.00 N ATOM 400 CA LEU A 31 8.182 1.401 4.990 1.00 0.00 C ATOM 401 C LEU A 31 8.274 0.839 3.574 1.00 0.00 C ATOM 402 O LEU A 31 7.285 0.814 2.841 1.00 0.00 O ATOM 403 CB LEU A 31 6.887 0.930 5.654 1.00 0.00 C ATOM 404 CG LEU A 31 6.945 0.726 7.168 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.322 2.023 7.868 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.613 0.205 7.688 1.00 0.00 C ATOM 0 H LEU A 31 7.403 3.311 4.616 1.00 0.00 H new ATOM 0 HA LEU A 31 9.032 1.032 5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.105 1.657 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.587 -0.010 5.192 1.00 0.00 H new ATOM 0 HG LEU A 31 7.713 -0.017 7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.358 1.858 8.945 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.300 2.354 7.519 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.578 2.787 7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.673 0.066 8.767 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.826 0.924 7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.384 -0.748 7.211 1.00 0.00 H new ATOM 418 N CYS A 32 9.466 0.389 3.199 1.00 0.00 N ATOM 419 CA CYS A 32 9.687 -0.174 1.871 1.00 0.00 C ATOM 420 C CYS A 32 8.945 -1.498 1.712 1.00 0.00 C ATOM 421 O CYS A 32 9.297 -2.498 2.338 1.00 0.00 O ATOM 422 CB CYS A 32 11.182 -0.380 1.625 1.00 0.00 C ATOM 423 SG CYS A 32 11.648 -0.383 -0.122 1.00 0.00 S ATOM 0 H CYS A 32 10.294 0.403 3.795 1.00 0.00 H new ATOM 0 HA CYS A 32 9.299 0.530 1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.736 0.407 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.486 -1.326 2.073 1.00 0.00 H new ATOM 0 HG CYS A 32 11.641 0.835 -0.575 1.00 0.00 H new ATOM 429 N VAL A 33 7.916 -1.496 0.871 1.00 0.00 N ATOM 430 CA VAL A 33 7.124 -2.696 0.629 1.00 0.00 C ATOM 431 C VAL A 33 6.964 -2.957 -0.864 1.00 0.00 C ATOM 432 O VAL A 33 6.216 -2.261 -1.550 1.00 0.00 O ATOM 433 CB VAL A 33 5.729 -2.586 1.272 1.00 0.00 C ATOM 434 CG1 VAL A 33 4.935 -3.864 1.047 1.00 0.00 C ATOM 435 CG2 VAL A 33 5.849 -2.278 2.757 1.00 0.00 C ATOM 0 H VAL A 33 7.611 -0.677 0.346 1.00 0.00 H new ATOM 0 HA VAL A 33 7.662 -3.528 1.084 1.00 0.00 H new ATOM 0 HB VAL A 33 5.193 -1.765 0.796 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.952 -3.768 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.818 -4.036 -0.023 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.465 -4.705 1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.854 -2.204 3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.404 -3.076 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.376 -1.333 2.891 1.00 0.00 H new ATOM 445 N ASN A 34 7.672 -3.966 -1.362 1.00 0.00 N ATOM 446 CA ASN A 34 7.609 -4.320 -2.775 1.00 0.00 C ATOM 447 C ASN A 34 7.921 -3.112 -3.653 1.00 0.00 C ATOM 448 O ASN A 34 7.337 -2.941 -4.722 1.00 0.00 O ATOM 449 CB ASN A 34 6.225 -4.873 -3.122 1.00 0.00 C ATOM 450 CG ASN A 34 5.904 -6.146 -2.362 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.558 -6.472 -1.371 1.00 0.00 O ATOM 452 ND2 ASN A 34 4.892 -6.871 -2.824 1.00 0.00 N ATOM 0 H ASN A 34 8.296 -4.553 -0.808 1.00 0.00 H new ATOM 0 HA ASN A 34 8.358 -5.088 -2.965 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.469 -4.120 -2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.173 -5.069 -4.193 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.629 -7.737 -2.354 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.378 -6.562 -3.649 1.00 0.00 H new ATOM 459 N GLY A 35 8.846 -2.276 -3.193 1.00 0.00 N ATOM 460 CA GLY A 35 9.221 -1.095 -3.948 1.00 0.00 C ATOM 461 C GLY A 35 8.492 0.149 -3.478 1.00 0.00 C ATOM 462 O GLY A 35 9.073 1.233 -3.421 1.00 0.00 O ATOM 0 H GLY A 35 9.343 -2.396 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.296 -0.937 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.008 -1.260 -5.004 1.00 0.00 H new ATOM 466 N HIS A 36 7.216 -0.006 -3.141 1.00 0.00 N ATOM 467 CA HIS A 36 6.407 1.114 -2.675 1.00 0.00 C ATOM 468 C HIS A 36 6.767 1.483 -1.239 1.00 0.00 C ATOM 469 O HIS A 36 7.587 0.821 -0.604 1.00 0.00 O ATOM 470 CB HIS A 36 4.920 0.770 -2.768 1.00 0.00 C ATOM 471 CG HIS A 36 4.546 0.066 -4.036 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.830 0.569 -5.288 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.910 -1.111 -4.240 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.382 -0.267 -6.207 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.819 -1.295 -5.598 1.00 0.00 N ATOM 0 H HIS A 36 6.720 -0.896 -3.182 1.00 0.00 H new ATOM 0 HA HIS A 36 6.614 1.972 -3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.647 0.142 -1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.337 1.688 -2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.542 -1.781 -3.477 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.462 -0.133 -7.276 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.387 -2.095 -6.061 1.00 0.00 H new ATOM 483 N PHE A 37 6.148 2.545 -0.733 1.00 0.00 N ATOM 484 CA PHE A 37 6.405 3.004 0.627 1.00 0.00 C ATOM 485 C PHE A 37 5.102 3.367 1.333 1.00 0.00 C ATOM 486 O PHE A 37 4.118 3.739 0.693 1.00 0.00 O ATOM 487 CB PHE A 37 7.344 4.211 0.612 1.00 0.00 C ATOM 488 CG PHE A 37 8.745 3.876 0.185 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.686 3.463 1.114 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.119 3.973 -1.145 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.975 3.155 0.724 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.407 3.666 -1.541 1.00 0.00 C ATOM 493 CZ PHE A 37 11.336 3.255 -0.606 1.00 0.00 C ATOM 0 H PHE A 37 5.465 3.104 -1.245 1.00 0.00 H new ATOM 0 HA PHE A 37 6.880 2.190 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.939 4.968 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.372 4.652 1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.409 3.381 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.396 4.292 -1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.700 2.836 1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.687 3.748 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.342 3.012 -0.913 1.00 0.00 H new ATOM 503 N PHE A 38 5.102 3.256 2.658 1.00 0.00 N ATOM 504 CA PHE A 38 3.921 3.571 3.452 1.00 0.00 C ATOM 505 C PHE A 38 4.315 4.147 4.809 1.00 0.00 C ATOM 506 O PHE A 38 5.438 3.952 5.276 1.00 0.00 O ATOM 507 CB PHE A 38 3.062 2.320 3.647 1.00 0.00 C ATOM 508 CG PHE A 38 2.651 1.669 2.357 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.552 0.905 1.633 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.363 1.821 1.869 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.177 0.304 0.446 1.00 0.00 C ATOM 512 CE2 PHE A 38 0.982 1.222 0.683 1.00 0.00 C ATOM 513 CZ PHE A 38 1.890 0.464 -0.030 1.00 0.00 C ATOM 0 H PHE A 38 5.907 2.950 3.204 1.00 0.00 H new ATOM 0 HA PHE A 38 3.342 4.321 2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.615 1.599 4.249 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.168 2.587 4.211 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.560 0.777 2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.649 2.414 2.421 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.889 -0.290 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.025 1.347 0.314 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.594 -0.003 -0.958 1.00 0.00 H new ATOM 523 N HIS A 39 3.384 4.858 5.437 1.00 0.00 N ATOM 524 CA HIS A 39 3.634 5.463 6.740 1.00 0.00 C ATOM 525 C HIS A 39 3.523 4.423 7.852 1.00 0.00 C ATOM 526 O HIS A 39 2.654 3.552 7.816 1.00 0.00 O ATOM 527 CB HIS A 39 2.648 6.604 6.994 1.00 0.00 C ATOM 528 CG HIS A 39 2.957 7.847 6.217 1.00 0.00 C ATOM 529 ND1 HIS A 39 2.018 8.515 5.461 1.00 0.00 N ATOM 530 CD2 HIS A 39 4.110 8.543 6.084 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.580 9.568 4.895 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.850 9.608 5.257 1.00 0.00 N ATOM 0 H HIS A 39 2.450 5.029 5.065 1.00 0.00 H new ATOM 0 HA HIS A 39 4.648 5.862 6.739 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.643 6.268 6.741 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.646 6.841 8.058 1.00 0.00 H new ATOM 0 HD1 HIS A 39 1.042 8.239 5.355 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.058 8.305 6.543 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.085 10.276 4.247 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.527 10.315 4.969 1.00 0.00 H new ATOM 540 N ARG A 40 4.410 4.521 8.837 1.00 0.00 N ATOM 541 CA ARG A 40 4.413 3.588 9.957 1.00 0.00 C ATOM 542 C ARG A 40 3.020 3.468 10.568 1.00 0.00 C ATOM 543 O ARG A 40 2.670 2.436 11.142 1.00 0.00 O ATOM 544 CB ARG A 40 5.412 4.042 11.023 1.00 0.00 C ATOM 545 CG ARG A 40 6.845 3.625 10.732 1.00 0.00 C ATOM 546 CD ARG A 40 7.760 3.917 11.911 1.00 0.00 C ATOM 547 NE ARG A 40 9.043 3.229 11.791 1.00 0.00 N ATOM 548 CZ ARG A 40 9.830 2.956 12.826 1.00 0.00 C ATOM 549 NH1 ARG A 40 9.467 3.311 14.051 1.00 0.00 N ATOM 550 NH2 ARG A 40 10.982 2.326 12.636 1.00 0.00 N ATOM 0 H ARG A 40 5.135 5.237 8.882 1.00 0.00 H new ATOM 0 HA ARG A 40 4.712 2.609 9.582 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.369 5.128 11.110 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.112 3.633 11.988 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.876 2.560 10.501 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.207 4.153 9.850 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.930 4.991 11.981 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.270 3.611 12.835 1.00 0.00 H new ATOM 0 HE ARG A 40 9.351 2.943 10.862 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.582 3.795 14.200 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.073 3.100 14.844 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.264 2.051 11.695 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.586 2.117 13.431 1.00 0.00 H new ATOM 564 N SER A 41 2.231 4.530 10.442 1.00 0.00 N ATOM 565 CA SER A 41 0.878 4.544 10.986 1.00 0.00 C ATOM 566 C SER A 41 -0.115 3.952 9.990 1.00 0.00 C ATOM 567 O SER A 41 -0.830 2.999 10.300 1.00 0.00 O ATOM 568 CB SER A 41 0.466 5.973 11.345 1.00 0.00 C ATOM 569 OG SER A 41 -0.888 6.024 11.762 1.00 0.00 O ATOM 0 H SER A 41 2.505 5.391 9.969 1.00 0.00 H new ATOM 0 HA SER A 41 0.869 3.932 11.888 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.109 6.351 12.140 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.609 6.624 10.482 1.00 0.00 H new ATOM 0 HG SER A 41 -1.126 6.948 11.987 1.00 0.00 H new ATOM 575 N CYS A 42 -0.153 4.524 8.791 1.00 0.00 N ATOM 576 CA CYS A 42 -1.056 4.056 7.748 1.00 0.00 C ATOM 577 C CYS A 42 -0.995 2.537 7.617 1.00 0.00 C ATOM 578 O CYS A 42 -2.020 1.857 7.662 1.00 0.00 O ATOM 579 CB CYS A 42 -0.706 4.709 6.409 1.00 0.00 C ATOM 580 SG CYS A 42 -1.310 6.419 6.235 1.00 0.00 S ATOM 0 H CYS A 42 0.432 5.313 8.518 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.071 4.339 8.028 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.377 4.703 6.286 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.121 4.105 5.603 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.963 6.886 5.072 1.00 0.00 H new ATOM 585 N PHE A 43 0.215 2.011 7.454 1.00 0.00 N ATOM 586 CA PHE A 43 0.411 0.573 7.316 1.00 0.00 C ATOM 587 C PHE A 43 -0.328 -0.185 8.415 1.00 0.00 C ATOM 588 O PHE A 43 0.181 -0.344 9.524 1.00 0.00 O ATOM 589 CB PHE A 43 1.902 0.233 7.361 1.00 0.00 C ATOM 590 CG PHE A 43 2.241 -1.072 6.699 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.826 -1.335 5.404 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.973 -2.036 7.373 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.136 -2.535 4.793 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.286 -3.239 6.767 1.00 0.00 C ATOM 595 CZ PHE A 43 2.867 -3.488 5.475 1.00 0.00 C ATOM 0 H PHE A 43 1.074 2.559 7.414 1.00 0.00 H new ATOM 0 HA PHE A 43 0.005 0.268 6.352 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.463 1.033 6.878 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.227 0.199 8.401 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.254 -0.594 4.866 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.303 -1.846 8.384 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.807 -2.728 3.783 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.857 -3.982 7.303 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.110 -4.426 4.999 1.00 0.00 H new ATOM 605 N ARG A 44 -1.532 -0.650 8.097 1.00 0.00 N ATOM 606 CA ARG A 44 -2.343 -1.390 9.057 1.00 0.00 C ATOM 607 C ARG A 44 -2.967 -2.621 8.407 1.00 0.00 C ATOM 608 O ARG A 44 -2.969 -2.756 7.183 1.00 0.00 O ATOM 609 CB ARG A 44 -3.440 -0.490 9.630 1.00 0.00 C ATOM 610 CG ARG A 44 -2.909 0.652 10.480 1.00 0.00 C ATOM 611 CD ARG A 44 -4.025 1.592 10.909 1.00 0.00 C ATOM 612 NE ARG A 44 -3.514 2.897 11.318 1.00 0.00 N ATOM 613 CZ ARG A 44 -4.157 3.712 12.148 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.329 3.356 12.654 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.627 4.884 12.472 1.00 0.00 N ATOM 0 H ARG A 44 -1.967 -0.528 7.183 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.693 -1.719 9.867 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.026 -0.078 8.808 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.117 -1.096 10.232 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.411 0.250 11.362 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.159 1.208 9.917 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.728 1.720 10.086 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.579 1.145 11.734 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.614 3.200 10.946 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.739 2.455 12.407 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.821 3.983 13.291 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.725 5.161 12.084 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.121 5.509 13.109 1.00 0.00 H new ATOM 629 N CYS A 45 -3.495 -3.517 9.234 1.00 0.00 N ATOM 630 CA CYS A 45 -4.122 -4.737 8.742 1.00 0.00 C ATOM 631 C CYS A 45 -5.278 -4.414 7.799 1.00 0.00 C ATOM 632 O CYS A 45 -5.782 -3.290 7.781 1.00 0.00 O ATOM 633 CB CYS A 45 -4.625 -5.585 9.911 1.00 0.00 C ATOM 634 SG CYS A 45 -5.203 -7.245 9.432 1.00 0.00 S ATOM 0 H CYS A 45 -3.501 -3.420 10.249 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.372 -5.302 8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.823 -5.688 10.642 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.441 -5.057 10.405 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.823 -8.111 10.324 1.00 0.00 H new ATOM 639 N HIS A 46 -5.693 -5.406 7.018 1.00 0.00 N ATOM 640 CA HIS A 46 -6.790 -5.228 6.074 1.00 0.00 C ATOM 641 C HIS A 46 -8.095 -5.772 6.648 1.00 0.00 C ATOM 642 O HIS A 46 -9.135 -5.743 5.990 1.00 0.00 O ATOM 643 CB HIS A 46 -6.471 -5.925 4.751 1.00 0.00 C ATOM 644 CG HIS A 46 -7.604 -5.899 3.772 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.699 -6.687 3.664 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.691 -4.982 2.746 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.422 -6.234 2.588 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.792 -5.204 2.052 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.286 -6.341 7.020 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.911 -4.160 5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.601 -5.449 4.300 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.199 -6.961 4.952 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.971 -4.204 2.542 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.354 -6.652 2.237 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.103 -4.671 1.240 1.00 0.00 H new ATOM 656 N THR A 47 -8.032 -6.268 7.879 1.00 0.00 N ATOM 657 CA THR A 47 -9.207 -6.821 8.541 1.00 0.00 C ATOM 658 C THR A 47 -9.475 -6.115 9.866 1.00 0.00 C ATOM 659 O THR A 47 -10.619 -5.791 10.188 1.00 0.00 O ATOM 660 CB THR A 47 -9.048 -8.331 8.800 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.160 -9.054 7.569 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.101 -8.826 9.781 1.00 0.00 C ATOM 0 H THR A 47 -7.180 -6.298 8.438 1.00 0.00 H new ATOM 0 HA THR A 47 -10.051 -6.662 7.870 1.00 0.00 H new ATOM 0 HB THR A 47 -8.062 -8.501 9.233 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.056 -10.013 7.742 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.969 -9.895 9.948 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.995 -8.295 10.727 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.094 -8.643 9.371 1.00 0.00 H new ATOM 670 N CYS A 48 -8.414 -5.879 10.630 1.00 0.00 N ATOM 671 CA CYS A 48 -8.534 -5.211 11.920 1.00 0.00 C ATOM 672 C CYS A 48 -7.910 -3.820 11.872 1.00 0.00 C ATOM 673 O CYS A 48 -8.004 -3.054 12.831 1.00 0.00 O ATOM 674 CB CYS A 48 -7.864 -6.046 13.014 1.00 0.00 C ATOM 675 SG CYS A 48 -6.087 -6.340 12.742 1.00 0.00 S ATOM 0 H CYS A 48 -7.461 -6.141 10.378 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.594 -5.106 12.150 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.996 -5.543 13.972 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.373 -7.007 13.086 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.907 -6.846 11.558 1.00 0.00 H new ATOM 680 N GLU A 49 -7.273 -3.501 10.750 1.00 0.00 N ATOM 681 CA GLU A 49 -6.633 -2.203 10.578 1.00 0.00 C ATOM 682 C GLU A 49 -5.719 -1.886 11.759 1.00 0.00 C ATOM 683 O GLU A 49 -5.815 -0.817 12.362 1.00 0.00 O ATOM 684 CB GLU A 49 -7.688 -1.105 10.427 1.00 0.00 C ATOM 685 CG GLU A 49 -8.569 -1.273 9.200 1.00 0.00 C ATOM 686 CD GLU A 49 -9.874 -0.508 9.310 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.983 0.354 10.207 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.785 -0.770 8.497 1.00 0.00 O ATOM 0 H GLU A 49 -7.187 -4.124 9.947 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.028 -2.242 9.672 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.317 -1.092 11.317 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.189 -0.137 10.376 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.026 -0.933 8.318 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.784 -2.332 9.054 1.00 0.00 H new ATOM 695 N ALA A 50 -4.834 -2.823 12.083 1.00 0.00 N ATOM 696 CA ALA A 50 -3.903 -2.644 13.190 1.00 0.00 C ATOM 697 C ALA A 50 -2.505 -2.308 12.682 1.00 0.00 C ATOM 698 O ALA A 50 -1.994 -2.953 11.765 1.00 0.00 O ATOM 699 CB ALA A 50 -3.866 -3.894 14.056 1.00 0.00 C ATOM 0 H ALA A 50 -4.742 -3.714 11.594 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.252 -1.807 13.795 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.167 -3.746 14.879 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.861 -4.089 14.456 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.544 -4.744 13.454 1.00 0.00 H new ATOM 705 N THR A 51 -1.889 -1.294 13.282 1.00 0.00 N ATOM 706 CA THR A 51 -0.551 -0.871 12.889 1.00 0.00 C ATOM 707 C THR A 51 0.364 -2.072 12.674 1.00 0.00 C ATOM 708 O THR A 51 0.853 -2.672 13.632 1.00 0.00 O ATOM 709 CB THR A 51 0.078 0.056 13.946 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.776 1.181 14.181 1.00 0.00 O ATOM 711 CG2 THR A 51 1.448 0.540 13.494 1.00 0.00 C ATOM 0 H THR A 51 -2.296 -0.750 14.043 1.00 0.00 H new ATOM 0 HA THR A 51 -0.655 -0.324 11.952 1.00 0.00 H new ATOM 0 HB THR A 51 0.196 -0.510 14.870 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.370 1.765 14.855 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.873 1.193 14.256 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.105 -0.317 13.343 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.349 1.091 12.559 1.00 0.00 H new ATOM 719 N LEU A 52 0.592 -2.417 11.412 1.00 0.00 N ATOM 720 CA LEU A 52 1.449 -3.547 11.071 1.00 0.00 C ATOM 721 C LEU A 52 2.911 -3.230 11.368 1.00 0.00 C ATOM 722 O LEU A 52 3.608 -2.636 10.544 1.00 0.00 O ATOM 723 CB LEU A 52 1.284 -3.910 9.594 1.00 0.00 C ATOM 724 CG LEU A 52 -0.131 -4.276 9.147 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.188 -4.442 7.636 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.599 -5.546 9.843 1.00 0.00 C ATOM 0 H LEU A 52 0.196 -1.931 10.608 1.00 0.00 H new ATOM 0 HA LEU A 52 1.149 -4.397 11.684 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.627 -3.068 8.993 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.942 -4.750 9.371 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.801 -3.464 9.428 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.203 -4.702 7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.103 -3.508 7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.495 -5.235 7.331 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.608 -5.791 9.513 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.074 -6.367 9.594 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.598 -5.391 10.922 1.00 0.00 H new ATOM 738 N TRP A 53 3.370 -3.631 12.548 1.00 0.00 N ATOM 739 CA TRP A 53 4.751 -3.392 12.952 1.00 0.00 C ATOM 740 C TRP A 53 5.724 -4.077 12.000 1.00 0.00 C ATOM 741 O TRP A 53 5.394 -5.064 11.341 1.00 0.00 O ATOM 742 CB TRP A 53 4.979 -3.890 14.380 1.00 0.00 C ATOM 743 CG TRP A 53 3.905 -3.467 15.336 1.00 0.00 C ATOM 744 CD1 TRP A 53 2.826 -4.204 15.735 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.805 -2.208 16.011 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.062 -3.478 16.617 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.642 -2.252 16.804 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.587 -1.050 16.025 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.243 -1.180 17.599 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.189 0.012 16.814 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.027 -0.059 17.593 1.00 0.00 C ATOM 0 H TRP A 53 2.807 -4.123 13.242 1.00 0.00 H new ATOM 0 HA TRP A 53 4.933 -2.318 12.915 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.040 -4.978 14.372 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.940 -3.519 14.737 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.606 -5.209 15.406 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.202 -3.800 17.061 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.486 -0.986 15.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.346 -1.232 18.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.784 0.913 16.830 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.745 0.788 18.201 1.00 0.00 H new ATOM 762 N PRO A 54 6.953 -3.544 11.923 1.00 0.00 N ATOM 763 CA PRO A 54 7.999 -4.090 11.054 1.00 0.00 C ATOM 764 C PRO A 54 8.509 -5.443 11.540 1.00 0.00 C ATOM 765 O PRO A 54 9.577 -5.897 11.131 1.00 0.00 O ATOM 766 CB PRO A 54 9.110 -3.040 11.133 1.00 0.00 C ATOM 767 CG PRO A 54 8.900 -2.365 12.445 1.00 0.00 C ATOM 768 CD PRO A 54 7.415 -2.368 12.679 1.00 0.00 C ATOM 0 HA PRO A 54 7.635 -4.270 10.042 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.096 -3.502 11.079 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.044 -2.331 10.308 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.422 -2.893 13.243 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.290 -1.347 12.427 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.175 -2.452 13.739 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.950 -1.451 12.319 1.00 0.00 H new ATOM 776 N GLY A 55 7.738 -6.082 12.414 1.00 0.00 N ATOM 777 CA GLY A 55 8.129 -7.376 12.941 1.00 0.00 C ATOM 778 C GLY A 55 6.939 -8.209 13.375 1.00 0.00 C ATOM 779 O GLY A 55 7.040 -9.012 14.301 1.00 0.00 O ATOM 0 H GLY A 55 6.849 -5.727 12.767 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.691 -7.919 12.182 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.797 -7.232 13.790 1.00 0.00 H new ATOM 783 N GLY A 56 5.807 -8.016 12.705 1.00 0.00 N ATOM 784 CA GLY A 56 4.609 -8.761 13.042 1.00 0.00 C ATOM 785 C GLY A 56 3.535 -8.645 11.979 1.00 0.00 C ATOM 786 O GLY A 56 2.379 -8.352 12.284 1.00 0.00 O ATOM 0 H GLY A 56 5.699 -7.356 11.934 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.865 -9.811 13.182 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.216 -8.400 13.992 1.00 0.00 H new ATOM 790 N TYR A 57 3.917 -8.874 10.727 1.00 0.00 N ATOM 791 CA TYR A 57 2.979 -8.790 9.614 1.00 0.00 C ATOM 792 C TYR A 57 3.485 -9.584 8.414 1.00 0.00 C ATOM 793 O TYR A 57 4.667 -9.915 8.329 1.00 0.00 O ATOM 794 CB TYR A 57 2.757 -7.329 9.217 1.00 0.00 C ATOM 795 CG TYR A 57 3.759 -6.818 8.207 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.007 -6.358 8.608 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.458 -6.795 6.850 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.926 -5.889 7.689 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.371 -6.329 5.924 1.00 0.00 C ATOM 800 CZ TYR A 57 5.603 -5.877 6.348 1.00 0.00 C ATOM 801 OH TYR A 57 6.515 -5.411 5.429 1.00 0.00 O ATOM 0 H TYR A 57 4.870 -9.119 10.458 1.00 0.00 H new ATOM 0 HA TYR A 57 2.031 -9.220 9.937 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.753 -7.221 8.807 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.805 -6.707 10.111 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.264 -6.367 9.657 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.494 -7.147 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.891 -5.534 8.019 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.121 -6.319 4.873 1.00 0.00 H new ATOM 0 HH TYR A 57 6.132 -5.471 4.529 1.00 0.00 H new ATOM 811 N GLU A 58 2.581 -9.885 7.488 1.00 0.00 N ATOM 812 CA GLU A 58 2.935 -10.640 6.292 1.00 0.00 C ATOM 813 C GLU A 58 1.915 -10.409 5.180 1.00 0.00 C ATOM 814 O GLU A 58 0.793 -9.974 5.435 1.00 0.00 O ATOM 815 CB GLU A 58 3.026 -12.133 6.613 1.00 0.00 C ATOM 816 CG GLU A 58 4.367 -12.551 7.192 1.00 0.00 C ATOM 817 CD GLU A 58 5.537 -12.092 6.344 1.00 0.00 C ATOM 818 OE1 GLU A 58 5.481 -12.271 5.109 1.00 0.00 O ATOM 819 OE2 GLU A 58 6.508 -11.553 6.914 1.00 0.00 O ATOM 0 H GLU A 58 1.598 -9.618 7.543 1.00 0.00 H new ATOM 0 HA GLU A 58 3.908 -10.290 5.947 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.238 -12.393 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.839 -12.704 5.703 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.468 -12.141 8.197 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.395 -13.637 7.286 1.00 0.00 H new ATOM 826 N GLN A 59 2.315 -10.703 3.947 1.00 0.00 N ATOM 827 CA GLN A 59 1.437 -10.526 2.797 1.00 0.00 C ATOM 828 C GLN A 59 0.996 -11.874 2.236 1.00 0.00 C ATOM 829 O GLN A 59 1.798 -12.801 2.118 1.00 0.00 O ATOM 830 CB GLN A 59 2.143 -9.714 1.710 1.00 0.00 C ATOM 831 CG GLN A 59 1.448 -9.772 0.359 1.00 0.00 C ATOM 832 CD GLN A 59 1.958 -10.904 -0.512 1.00 0.00 C ATOM 833 OE1 GLN A 59 2.512 -11.884 -0.014 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.774 -10.773 -1.820 1.00 0.00 N ATOM 0 H GLN A 59 3.241 -11.065 3.719 1.00 0.00 H new ATOM 0 HA GLN A 59 0.551 -9.984 3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.210 -8.674 2.031 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.164 -10.080 1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.375 -9.891 0.511 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.593 -8.825 -0.161 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.310 -9.943 -2.189 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.097 -11.502 -2.456 1.00 0.00 H new ATOM 843 N HIS A 60 -0.284 -11.976 1.892 1.00 0.00 N ATOM 844 CA HIS A 60 -0.832 -13.212 1.343 1.00 0.00 C ATOM 845 C HIS A 60 -0.753 -13.211 -0.180 1.00 0.00 C ATOM 846 O HIS A 60 -1.219 -12.288 -0.850 1.00 0.00 O ATOM 847 CB HIS A 60 -2.282 -13.394 1.791 1.00 0.00 C ATOM 848 CG HIS A 60 -2.766 -14.808 1.690 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.446 -15.295 0.593 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.665 -15.842 2.557 1.00 0.00 C ATOM 851 CE1 HIS A 60 -3.743 -16.567 0.791 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.279 -16.924 1.975 1.00 0.00 N ATOM 0 H HIS A 60 -0.961 -11.218 1.983 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.237 -14.044 1.719 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.380 -13.058 2.823 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.924 -12.755 1.185 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.683 -14.757 -0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.190 -15.820 3.527 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.275 -17.206 0.102 1.00 0.00 H new ATOM 860 N PRO A 61 -0.150 -14.268 -0.743 1.00 0.00 N ATOM 861 CA PRO A 61 0.004 -14.413 -2.194 1.00 0.00 C ATOM 862 C PRO A 61 -1.325 -14.675 -2.894 1.00 0.00 C ATOM 863 O PRO A 61 -1.520 -14.281 -4.044 1.00 0.00 O ATOM 864 CB PRO A 61 0.930 -15.624 -2.334 1.00 0.00 C ATOM 865 CG PRO A 61 0.715 -16.411 -1.087 1.00 0.00 C ATOM 866 CD PRO A 61 0.429 -15.405 -0.007 1.00 0.00 C ATOM 0 HA PRO A 61 0.394 -13.506 -2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.684 -16.210 -3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.971 -15.317 -2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.116 -17.106 -1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.596 -17.005 -0.844 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.266 -15.799 0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.336 -15.119 0.526 1.00 0.00 H new ATOM 874 N GLY A 62 -2.237 -15.342 -2.194 1.00 0.00 N ATOM 875 CA GLY A 62 -3.536 -15.644 -2.765 1.00 0.00 C ATOM 876 C GLY A 62 -4.241 -14.409 -3.289 1.00 0.00 C ATOM 877 O GLY A 62 -4.584 -14.335 -4.469 1.00 0.00 O ATOM 0 H GLY A 62 -2.099 -15.679 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.415 -16.361 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.160 -16.121 -2.009 1.00 0.00 H new ATOM 881 N ASP A 63 -4.459 -13.437 -2.411 1.00 0.00 N ATOM 882 CA ASP A 63 -5.128 -12.198 -2.791 1.00 0.00 C ATOM 883 C ASP A 63 -4.119 -11.162 -3.277 1.00 0.00 C ATOM 884 O ASP A 63 -4.220 -10.659 -4.395 1.00 0.00 O ATOM 885 CB ASP A 63 -5.923 -11.639 -1.610 1.00 0.00 C ATOM 886 CG ASP A 63 -6.781 -12.694 -0.939 1.00 0.00 C ATOM 887 OD1 ASP A 63 -6.244 -13.453 -0.106 1.00 0.00 O ATOM 888 OD2 ASP A 63 -7.989 -12.761 -1.248 1.00 0.00 O ATOM 0 H ASP A 63 -4.182 -13.483 -1.430 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.815 -12.421 -3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.234 -11.217 -0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.559 -10.824 -1.957 1.00 0.00 H new ATOM 893 N GLY A 64 -3.146 -10.847 -2.427 1.00 0.00 N ATOM 894 CA GLY A 64 -2.133 -9.872 -2.787 1.00 0.00 C ATOM 895 C GLY A 64 -2.151 -8.656 -1.881 1.00 0.00 C ATOM 896 O GLY A 64 -1.731 -7.570 -2.280 1.00 0.00 O ATOM 0 H GLY A 64 -3.041 -11.250 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.150 -10.340 -2.742 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.288 -9.555 -3.818 1.00 0.00 H new ATOM 900 N HIS A 65 -2.642 -8.838 -0.659 1.00 0.00 N ATOM 901 CA HIS A 65 -2.714 -7.746 0.306 1.00 0.00 C ATOM 902 C HIS A 65 -1.878 -8.059 1.543 1.00 0.00 C ATOM 903 O HIS A 65 -1.303 -9.141 1.659 1.00 0.00 O ATOM 904 CB HIS A 65 -4.166 -7.489 0.708 1.00 0.00 C ATOM 905 CG HIS A 65 -5.010 -6.948 -0.405 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.042 -5.611 -0.744 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.854 -7.571 -1.259 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.871 -5.436 -1.757 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.376 -6.610 -2.090 1.00 0.00 N ATOM 0 H HIS A 65 -2.996 -9.730 -0.314 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.311 -6.849 -0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.605 -8.420 1.066 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.185 -6.787 1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.076 -8.628 -1.283 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.097 -4.493 -2.232 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.045 -6.776 -2.842 1.00 0.00 H new ATOM 917 N PHE A 66 -1.816 -7.104 2.465 1.00 0.00 N ATOM 918 CA PHE A 66 -1.049 -7.276 3.694 1.00 0.00 C ATOM 919 C PHE A 66 -1.975 -7.430 4.896 1.00 0.00 C ATOM 920 O PHE A 66 -2.835 -6.584 5.143 1.00 0.00 O ATOM 921 CB PHE A 66 -0.111 -6.085 3.906 1.00 0.00 C ATOM 922 CG PHE A 66 1.074 -6.083 2.984 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.985 -5.519 1.721 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.277 -6.645 3.379 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.073 -5.516 0.870 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.370 -6.644 2.532 1.00 0.00 C ATOM 927 CZ PHE A 66 3.268 -6.078 1.277 1.00 0.00 C ATOM 0 H PHE A 66 -2.287 -6.203 2.385 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.455 -8.185 3.598 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.672 -5.161 3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.241 -6.090 4.937 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.054 -5.077 1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.362 -7.089 4.360 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.990 -5.075 -0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.302 -7.085 2.852 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.121 -6.074 0.614 1.00 0.00 H new ATOM 937 N TYR A 67 -1.794 -8.515 5.640 1.00 0.00 N ATOM 938 CA TYR A 67 -2.615 -8.783 6.815 1.00 0.00 C ATOM 939 C TYR A 67 -1.744 -9.100 8.027 1.00 0.00 C ATOM 940 O TYR A 67 -0.557 -9.398 7.893 1.00 0.00 O ATOM 941 CB TYR A 67 -3.571 -9.945 6.541 1.00 0.00 C ATOM 942 CG TYR A 67 -4.350 -9.798 5.254 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.817 -10.223 4.044 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.620 -9.235 5.249 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.525 -10.090 2.865 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.336 -9.099 4.075 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.784 -9.528 2.886 1.00 0.00 C ATOM 948 OH TYR A 67 -6.493 -9.395 1.714 1.00 0.00 O ATOM 0 H TYR A 67 -1.086 -9.224 5.450 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.197 -7.887 7.033 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.001 -10.873 6.507 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.271 -10.032 7.372 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.832 -10.665 4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.055 -8.898 6.178 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.095 -10.424 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.322 -8.659 4.088 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.361 -8.982 1.902 1.00 0.00 H new ATOM 958 N CYS A 68 -2.343 -9.034 9.211 1.00 0.00 N ATOM 959 CA CYS A 68 -1.626 -9.314 10.449 1.00 0.00 C ATOM 960 C CYS A 68 -1.373 -10.811 10.605 1.00 0.00 C ATOM 961 O CYS A 68 -1.898 -11.623 9.842 1.00 0.00 O ATOM 962 CB CYS A 68 -2.415 -8.791 11.650 1.00 0.00 C ATOM 963 SG CYS A 68 -3.999 -9.647 11.929 1.00 0.00 S ATOM 0 H CYS A 68 -3.325 -8.789 9.339 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.664 -8.804 10.405 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.800 -8.887 12.545 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.609 -7.728 11.509 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.921 -8.774 12.209 1.00 0.00 H new ATOM 968 N LEU A 69 -0.567 -11.169 11.598 1.00 0.00 N ATOM 969 CA LEU A 69 -0.245 -12.568 11.856 1.00 0.00 C ATOM 970 C LEU A 69 -1.379 -13.259 12.607 1.00 0.00 C ATOM 971 O LEU A 69 -1.196 -14.338 13.168 1.00 0.00 O ATOM 972 CB LEU A 69 1.052 -12.674 12.659 1.00 0.00 C ATOM 973 CG LEU A 69 2.228 -11.841 12.146 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.490 -12.157 12.935 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.450 -12.088 10.661 1.00 0.00 C ATOM 0 H LEU A 69 -0.124 -10.510 12.238 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.113 -13.067 10.896 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.844 -12.379 13.687 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.357 -13.720 12.683 1.00 0.00 H new ATOM 0 HG LEU A 69 1.990 -10.787 12.287 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.316 -11.555 12.556 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.327 -11.928 13.988 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.732 -13.214 12.827 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.290 -11.487 10.314 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.666 -13.144 10.496 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.553 -11.811 10.108 1.00 0.00 H new ATOM 987 N GLN A 70 -2.549 -12.629 12.611 1.00 0.00 N ATOM 988 CA GLN A 70 -3.713 -13.184 13.291 1.00 0.00 C ATOM 989 C GLN A 70 -4.910 -13.260 12.349 1.00 0.00 C ATOM 990 O GLN A 70 -5.919 -13.894 12.661 1.00 0.00 O ATOM 991 CB GLN A 70 -4.066 -12.338 14.516 1.00 0.00 C ATOM 992 CG GLN A 70 -5.321 -12.804 15.236 1.00 0.00 C ATOM 993 CD GLN A 70 -5.349 -12.381 16.692 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.646 -11.454 17.095 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.164 -13.061 17.491 1.00 0.00 N ATOM 0 H GLN A 70 -2.716 -11.734 12.151 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.465 -14.195 13.615 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.229 -12.357 15.214 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.199 -11.302 14.205 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.197 -12.402 14.728 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.388 -13.890 15.176 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.729 -13.822 17.115 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.225 -12.822 18.481 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.792 -12.610 11.196 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.865 -12.604 10.208 1.00 0.00 C ATOM 1006 C HIS A 71 -5.366 -13.122 8.862 1.00 0.00 C ATOM 1007 O HIS A 71 -6.157 -13.532 8.011 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.431 -11.193 10.047 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.425 -10.822 11.103 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.921 -9.545 11.255 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.018 -11.571 12.063 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.774 -9.523 12.263 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.851 -10.740 12.771 1.00 0.00 N ATOM 0 H HIS A 71 -3.964 -12.081 10.923 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.656 -13.266 10.562 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.610 -10.477 10.065 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.905 -11.110 9.069 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.864 -12.625 12.239 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.317 -8.657 12.613 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.434 -11.017 13.561 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.051 -13.100 8.676 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.447 -13.566 7.432 1.00 0.00 C ATOM 1023 C LEU A 72 -3.941 -14.966 7.079 1.00 0.00 C ATOM 1024 O LEU A 72 -3.703 -15.935 7.799 1.00 0.00 O ATOM 1025 CB LEU A 72 -1.922 -13.567 7.552 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.147 -13.852 6.265 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.812 -12.554 5.546 1.00 0.00 C ATOM 1028 CD2 LEU A 72 0.119 -14.638 6.568 1.00 0.00 C ATOM 0 H LEU A 72 -3.383 -12.765 9.370 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.742 -12.884 6.635 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.607 -12.596 7.934 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.637 -14.310 8.296 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.776 -14.455 5.610 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.260 -12.776 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.734 -12.029 5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.202 -11.926 6.195 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.658 -14.832 5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.753 -14.062 7.242 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.145 -15.585 7.039 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.643 -15.075 5.941 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.182 -16.352 5.464 1.00 0.00 C ATOM 1042 C PRO A 73 -4.088 -17.305 4.995 1.00 0.00 C ATOM 1043 O PRO A 73 -2.901 -17.048 5.197 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.074 -15.944 4.289 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.504 -14.653 3.811 1.00 0.00 C ATOM 1046 CD PRO A 73 -4.964 -13.962 5.033 1.00 0.00 C ATOM 0 HA PRO A 73 -5.710 -16.890 6.251 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.061 -16.698 3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.112 -15.827 4.602 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -4.716 -14.822 3.078 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.267 -14.046 3.324 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.082 -13.366 4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.699 -13.286 5.470 1.00 0.00 H new ATOM 1054 N GLN A 74 -4.495 -18.405 4.369 1.00 0.00 N ATOM 1055 CA GLN A 74 -3.548 -19.396 3.873 1.00 0.00 C ATOM 1056 C GLN A 74 -4.085 -20.083 2.622 1.00 0.00 C ATOM 1057 O GLN A 74 -5.067 -20.823 2.679 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.253 -20.437 4.954 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.052 -20.091 5.820 1.00 0.00 C ATOM 1060 CD GLN A 74 -0.736 -20.473 5.171 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -0.658 -21.451 4.426 1.00 0.00 O ATOM 1062 NE2 GLN A 74 0.309 -19.703 5.452 1.00 0.00 N ATOM 0 H GLN A 74 -5.474 -18.632 4.194 1.00 0.00 H new ATOM 0 HA GLN A 74 -2.623 -18.880 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.131 -20.546 5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.082 -21.403 4.479 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.054 -19.021 6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.141 -20.601 6.779 1.00 0.00 H new ATOM 0 HE21 GLN A 74 0.200 -18.902 6.074 1.00 0.00 H new ATOM 0 HE22 GLN A 74 1.221 -19.912 5.045 1.00 0.00 H new