USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 349 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 13 HIS : no HE2:sc= -0.962 K(o=-1.2,f=-2.2!) USER MOD Set 1.2: A 40 SER OG : rot -130:sc= -0.247 USER MOD Set 2.1: A 32 CYS SG : rot -149:sc= 0.294 USER MOD Set 2.2: A 35 CYS SG : rot -101:sc= 0.741 USER MOD Set 2.3: A 54 CYS SG : rot 154:sc= 0.964 USER MOD Set 2.4: A 57 CYS SG : rot -46:sc= 1.02 USER MOD Set 3.1: A 17 SER OG : rot 98:sc= 0 USER MOD Set 3.2: A 48 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Set 4.1: A 15 CYS SG : rot -170:sc= 0.533 USER MOD Set 4.2: A 45 CYS SG : rot 107:sc= 0.0438 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.274 K(o=-0.27,f=-1) USER MOD Single : A 25 MET CE :methyl 154:sc= -0.203 (180deg=-0.865) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -20:sc= 0.292! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 42 CYS SG : rot -168:sc= -2.07 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 123:sc= -0.207 USER MOD Single : A 50 ASN : amide:sc= -0.231 X(o=-0.23,f=-0.54) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 11.129 27.240 9.667 1.00 2.13 N ATOM 163 CA HIS A 13 10.688 28.523 9.131 1.00 22.13 C ATOM 164 C HIS A 13 11.268 28.758 7.740 1.00 53.43 C ATOM 165 O HIS A 13 12.446 29.082 7.595 1.00 2.24 O ATOM 166 CB HIS A 13 11.100 29.659 10.067 1.00 5.52 C ATOM 167 CG HIS A 13 10.124 29.906 11.176 1.00 42.41 C ATOM 168 ND1 HIS A 13 10.378 30.765 12.225 1.00 53.04 N ATOM 169 CD2 HIS A 13 8.887 29.403 11.395 1.00 70.25 C ATOM 170 CE1 HIS A 13 9.339 30.778 13.041 1.00 25.44 C ATOM 171 NE2 HIS A 13 8.421 29.960 12.560 1.00 32.41 N ATOM 0 HA HIS A 13 9.601 28.503 9.054 1.00 22.13 H new ATOM 0 HB2 HIS A 13 12.075 29.429 10.497 1.00 5.52 H new ATOM 0 HB3 HIS A 13 11.216 30.574 9.486 1.00 5.52 H new ATOM 0 HD1 HIS A 13 11.234 31.305 12.351 1.00 53.04 H new ATOM 0 HD2 HIS A 13 8.364 28.695 10.770 1.00 70.25 H new ATOM 0 HE1 HIS A 13 9.255 31.359 13.947 1.00 25.44 H new ATOM 179 N GLN A 14 10.432 28.593 6.720 1.00 74.31 N ATOM 180 CA GLN A 14 10.862 28.786 5.340 1.00 4.04 C ATOM 181 C GLN A 14 9.913 29.722 4.600 1.00 72.34 C ATOM 182 O GLN A 14 8.826 30.034 5.089 1.00 64.24 O ATOM 183 CB GLN A 14 10.941 27.441 4.615 1.00 2.43 C ATOM 184 CG GLN A 14 12.318 26.799 4.672 1.00 0.41 C ATOM 185 CD GLN A 14 12.260 25.323 5.010 1.00 72.33 C ATOM 186 OE1 GLN A 14 11.858 24.501 4.185 1.00 33.05 O ATOM 187 NE2 GLN A 14 12.662 24.977 6.227 1.00 4.10 N ATOM 0 H GLN A 14 9.453 28.326 6.823 1.00 74.31 H new ATOM 0 HA GLN A 14 11.852 29.241 5.355 1.00 4.04 H new ATOM 0 HB2 GLN A 14 10.213 26.758 5.053 1.00 2.43 H new ATOM 0 HB3 GLN A 14 10.658 27.583 3.572 1.00 2.43 H new ATOM 0 HG2 GLN A 14 12.815 26.928 3.711 1.00 0.41 H new ATOM 0 HG3 GLN A 14 12.925 27.315 5.416 1.00 0.41 H new ATOM 0 HE21 GLN A 14 12.988 25.691 6.879 1.00 4.10 H new ATOM 0 HE22 GLN A 14 12.645 23.997 6.510 1.00 4.10 H new ATOM 196 N CYS A 15 10.329 30.166 3.419 1.00 25.11 N ATOM 197 CA CYS A 15 9.516 31.068 2.611 1.00 61.50 C ATOM 198 C CYS A 15 8.238 30.378 2.147 1.00 74.53 C ATOM 199 O CYS A 15 8.249 29.199 1.792 1.00 22.44 O ATOM 200 CB CYS A 15 10.312 31.560 1.402 1.00 41.24 C ATOM 201 SG CYS A 15 9.596 33.006 0.586 1.00 51.22 S ATOM 0 H CYS A 15 11.225 29.916 3.000 1.00 25.11 H new ATOM 0 HA CYS A 15 9.242 31.923 3.229 1.00 61.50 H new ATOM 0 HB2 CYS A 15 11.326 31.801 1.722 1.00 41.24 H new ATOM 0 HB3 CYS A 15 10.391 30.749 0.678 1.00 41.24 H new ATOM 0 HG CYS A 15 10.214 33.221 -0.538 1.00 51.22 H new ATOM 207 N VAL A 16 7.135 31.120 2.153 1.00 71.12 N ATOM 208 CA VAL A 16 5.847 30.580 1.733 1.00 63.21 C ATOM 209 C VAL A 16 5.789 30.412 0.219 1.00 42.02 C ATOM 210 O VAL A 16 5.060 29.563 -0.294 1.00 45.05 O ATOM 211 CB VAL A 16 4.685 31.485 2.183 1.00 23.01 C ATOM 212 CG1 VAL A 16 4.665 31.614 3.699 1.00 42.34 C ATOM 213 CG2 VAL A 16 4.789 32.852 1.524 1.00 5.25 C ATOM 0 H VAL A 16 7.108 32.097 2.444 1.00 71.12 H new ATOM 0 HA VAL A 16 5.743 29.605 2.208 1.00 63.21 H new ATOM 0 HB VAL A 16 3.747 31.027 1.869 1.00 23.01 H new ATOM 0 HG11 VAL A 16 3.837 32.257 3.999 1.00 42.34 H new ATOM 0 HG12 VAL A 16 4.539 30.628 4.146 1.00 42.34 H new ATOM 0 HG13 VAL A 16 5.604 32.049 4.040 1.00 42.34 H new ATOM 0 HG21 VAL A 16 3.960 33.479 1.853 1.00 5.25 H new ATOM 0 HG22 VAL A 16 5.732 33.321 1.805 1.00 5.25 H new ATOM 0 HG23 VAL A 16 4.750 32.738 0.441 1.00 5.25 H new ATOM 223 N SER A 17 6.562 31.227 -0.492 1.00 4.04 N ATOM 224 CA SER A 17 6.597 31.171 -1.948 1.00 52.43 C ATOM 225 C SER A 17 7.453 30.003 -2.427 1.00 75.33 C ATOM 226 O SER A 17 6.962 29.095 -3.100 1.00 23.32 O ATOM 227 CB SER A 17 7.141 32.483 -2.517 1.00 53.32 C ATOM 228 OG SER A 17 6.414 32.881 -3.667 1.00 61.31 O ATOM 0 H SER A 17 7.173 31.934 -0.083 1.00 4.04 H new ATOM 0 HA SER A 17 5.578 31.022 -2.305 1.00 52.43 H new ATOM 0 HB2 SER A 17 7.083 33.264 -1.758 1.00 53.32 H new ATOM 0 HB3 SER A 17 8.194 32.363 -2.772 1.00 53.32 H new ATOM 0 HG SER A 17 5.744 33.550 -3.415 1.00 61.31 H new ATOM 234 N CYS A 18 8.733 30.033 -2.076 1.00 63.23 N ATOM 235 CA CYS A 18 9.659 28.977 -2.470 1.00 61.14 C ATOM 236 C CYS A 18 10.045 28.117 -1.271 1.00 60.35 C ATOM 237 O CYS A 18 9.562 26.996 -1.117 1.00 60.25 O ATOM 238 CB CYS A 18 10.913 29.580 -3.105 1.00 51.14 C ATOM 239 SG CYS A 18 12.177 28.364 -3.542 1.00 63.33 S ATOM 0 H CYS A 18 9.154 30.777 -1.519 1.00 63.23 H new ATOM 0 HA CYS A 18 9.158 28.344 -3.202 1.00 61.14 H new ATOM 0 HB2 CYS A 18 10.625 30.128 -4.003 1.00 51.14 H new ATOM 0 HB3 CYS A 18 11.344 30.304 -2.414 1.00 51.14 H new ATOM 0 HG CYS A 18 13.197 28.970 -4.074 1.00 63.33 H new ATOM 245 N GLY A 19 10.921 28.650 -0.425 1.00 31.54 N ATOM 246 CA GLY A 19 11.359 27.916 0.749 1.00 54.32 C ATOM 247 C GLY A 19 12.750 28.317 1.197 1.00 20.01 C ATOM 248 O GLY A 19 13.543 27.471 1.612 1.00 41.21 O ATOM 0 H GLY A 19 11.335 29.576 -0.531 1.00 31.54 H new ATOM 0 HA2 GLY A 19 10.655 28.086 1.564 1.00 54.32 H new ATOM 0 HA3 GLY A 19 11.344 26.848 0.532 1.00 54.32 H new ATOM 252 N ILE A 20 13.048 29.609 1.113 1.00 50.14 N ATOM 253 CA ILE A 20 14.354 30.119 1.513 1.00 55.24 C ATOM 254 C ILE A 20 14.641 29.806 2.977 1.00 0.00 C ATOM 255 O ILE A 20 13.742 29.833 3.816 1.00 12.21 O ATOM 256 CB ILE A 20 14.454 31.641 1.295 1.00 21.43 C ATOM 257 CG1 ILE A 20 14.232 31.983 -0.179 1.00 65.14 C ATOM 258 CG2 ILE A 20 15.806 32.155 1.767 1.00 63.44 C ATOM 259 CD1 ILE A 20 12.835 32.477 -0.482 1.00 2.35 C ATOM 0 H ILE A 20 12.403 30.322 0.772 1.00 50.14 H new ATOM 0 HA ILE A 20 15.094 29.621 0.886 1.00 55.24 H new ATOM 0 HB ILE A 20 13.676 32.130 1.882 1.00 21.43 H new ATOM 0 HG12 ILE A 20 14.951 32.745 -0.479 1.00 65.14 H new ATOM 0 HG13 ILE A 20 14.435 31.099 -0.783 1.00 65.14 H new ATOM 0 HG21 ILE A 20 15.862 33.232 1.607 1.00 63.44 H new ATOM 0 HG22 ILE A 20 15.927 31.939 2.829 1.00 63.44 H new ATOM 0 HG23 ILE A 20 16.599 31.663 1.204 1.00 63.44 H new ATOM 0 HD11 ILE A 20 12.751 32.700 -1.546 1.00 2.35 H new ATOM 0 HD12 ILE A 20 12.111 31.708 -0.214 1.00 2.35 H new ATOM 0 HD13 ILE A 20 12.635 33.380 0.095 1.00 2.35 H new ATOM 271 N ASN A 21 15.902 29.510 3.277 1.00 54.32 N ATOM 272 CA ASN A 21 16.309 29.193 4.641 1.00 53.12 C ATOM 273 C ASN A 21 16.400 30.458 5.489 1.00 31.23 C ATOM 274 O ASN A 21 17.487 30.865 5.900 1.00 21.41 O ATOM 275 CB ASN A 21 17.657 28.469 4.638 1.00 53.33 C ATOM 276 CG ASN A 21 18.119 28.102 6.035 1.00 42.54 C ATOM 277 OD1 ASN A 21 17.306 27.906 6.938 1.00 3.11 O ATOM 278 ND2 ASN A 21 19.431 28.009 6.218 1.00 61.43 N ATOM 0 H ASN A 21 16.659 29.483 2.594 1.00 54.32 H new ATOM 0 HA ASN A 21 15.554 28.539 5.076 1.00 53.12 H new ATOM 0 HB2 ASN A 21 17.579 27.565 4.035 1.00 53.33 H new ATOM 0 HB3 ASN A 21 18.406 29.104 4.165 1.00 53.33 H new ATOM 0 HD21 ASN A 21 19.802 27.766 7.137 1.00 61.43 H new ATOM 0 HD22 ASN A 21 20.068 28.180 5.440 1.00 61.43 H new ATOM 285 N ILE A 22 15.252 31.074 5.748 1.00 54.10 N ATOM 286 CA ILE A 22 15.202 32.291 6.549 1.00 52.13 C ATOM 287 C ILE A 22 14.673 32.006 7.950 1.00 21.33 C ATOM 288 O ILE A 22 13.965 32.824 8.536 1.00 73.10 O ATOM 289 CB ILE A 22 14.317 33.364 5.887 1.00 3.43 C ATOM 290 CG1 ILE A 22 12.938 32.789 5.560 1.00 12.13 C ATOM 291 CG2 ILE A 22 14.985 33.900 4.630 1.00 44.12 C ATOM 292 CD1 ILE A 22 11.913 33.843 5.204 1.00 74.32 C ATOM 0 H ILE A 22 14.344 30.751 5.415 1.00 54.10 H new ATOM 0 HA ILE A 22 16.223 32.665 6.618 1.00 52.13 H new ATOM 0 HB ILE A 22 14.189 34.190 6.587 1.00 3.43 H new ATOM 0 HG12 ILE A 22 13.032 32.090 4.729 1.00 12.13 H new ATOM 0 HG13 ILE A 22 12.579 32.219 6.417 1.00 12.13 H new ATOM 0 HG21 ILE A 22 14.347 34.657 4.174 1.00 44.12 H new ATOM 0 HG22 ILE A 22 15.946 34.344 4.890 1.00 44.12 H new ATOM 0 HG23 ILE A 22 15.141 33.084 3.925 1.00 44.12 H new ATOM 0 HD11 ILE A 22 10.959 33.363 4.984 1.00 74.32 H new ATOM 0 HD12 ILE A 22 11.790 34.528 6.042 1.00 74.32 H new ATOM 0 HD13 ILE A 22 12.251 34.398 4.329 1.00 74.32 H new ATOM 304 N ALA A 23 15.024 30.840 8.483 1.00 20.21 N ATOM 305 CA ALA A 23 14.588 30.448 9.818 1.00 63.23 C ATOM 306 C ALA A 23 15.292 31.273 10.890 1.00 53.45 C ATOM 307 O ALA A 23 16.507 31.184 11.058 1.00 41.14 O ATOM 308 CB ALA A 23 14.841 28.964 10.041 1.00 43.11 C ATOM 0 H ALA A 23 15.609 30.151 8.011 1.00 20.21 H new ATOM 0 HA ALA A 23 13.518 30.639 9.894 1.00 63.23 H new ATOM 0 HB1 ALA A 23 14.511 28.685 11.042 1.00 43.11 H new ATOM 0 HB2 ALA A 23 14.287 28.385 9.302 1.00 43.11 H new ATOM 0 HB3 ALA A 23 15.906 28.757 9.940 1.00 43.11 H new ATOM 314 N GLY A 24 14.519 32.078 11.612 1.00 13.45 N ATOM 315 CA GLY A 24 15.086 32.909 12.658 1.00 0.05 C ATOM 316 C GLY A 24 15.974 34.008 12.109 1.00 74.02 C ATOM 317 O GLY A 24 16.783 34.583 12.836 1.00 52.21 O ATOM 0 H GLY A 24 13.510 32.170 11.491 1.00 13.45 H new ATOM 0 HA2 GLY A 24 14.280 33.355 13.240 1.00 0.05 H new ATOM 0 HA3 GLY A 24 15.664 32.285 13.340 1.00 0.05 H new ATOM 321 N MET A 25 15.823 34.299 10.821 1.00 44.12 N ATOM 322 CA MET A 25 16.619 35.336 10.174 1.00 11.43 C ATOM 323 C MET A 25 15.750 36.532 9.797 1.00 10.01 C ATOM 324 O MET A 25 14.534 36.511 9.986 1.00 53.42 O ATOM 325 CB MET A 25 17.308 34.778 8.927 1.00 14.15 C ATOM 326 CG MET A 25 18.237 33.611 9.218 1.00 71.22 C ATOM 327 SD MET A 25 19.396 33.295 7.873 1.00 20.43 S ATOM 328 CE MET A 25 20.415 34.765 7.952 1.00 2.41 C ATOM 0 H MET A 25 15.157 33.832 10.205 1.00 44.12 H new ATOM 0 HA MET A 25 17.379 35.669 10.881 1.00 11.43 H new ATOM 0 HB2 MET A 25 16.548 34.458 8.214 1.00 14.15 H new ATOM 0 HB3 MET A 25 17.878 35.575 8.449 1.00 14.15 H new ATOM 0 HG2 MET A 25 18.794 33.814 10.133 1.00 71.22 H new ATOM 0 HG3 MET A 25 17.643 32.715 9.399 1.00 71.22 H new ATOM 0 HE1 MET A 25 21.403 34.545 7.547 1.00 2.41 H new ATOM 0 HE2 MET A 25 19.952 35.561 7.368 1.00 2.41 H new ATOM 0 HE3 MET A 25 20.512 35.085 8.989 1.00 2.41 H new ATOM 338 N SER A 26 16.382 37.573 9.264 1.00 61.41 N ATOM 339 CA SER A 26 15.667 38.779 8.864 1.00 33.22 C ATOM 340 C SER A 26 14.726 38.491 7.698 1.00 40.20 C ATOM 341 O SER A 26 15.161 38.084 6.621 1.00 20.54 O ATOM 342 CB SER A 26 16.656 39.879 8.477 1.00 43.34 C ATOM 343 OG SER A 26 17.158 40.541 9.625 1.00 40.44 O ATOM 0 H SER A 26 17.388 37.605 9.099 1.00 61.41 H new ATOM 0 HA SER A 26 15.073 39.118 9.713 1.00 33.22 H new ATOM 0 HB2 SER A 26 17.482 39.447 7.912 1.00 43.34 H new ATOM 0 HB3 SER A 26 16.165 40.600 7.823 1.00 43.34 H new ATOM 0 HG SER A 26 17.789 41.238 9.351 1.00 40.44 H new ATOM 349 N ALA A 27 13.434 38.707 7.921 1.00 32.34 N ATOM 350 CA ALA A 27 12.431 38.473 6.890 1.00 51.12 C ATOM 351 C ALA A 27 11.036 38.836 7.388 1.00 41.32 C ATOM 352 O ALA A 27 10.763 38.787 8.587 1.00 55.14 O ATOM 353 CB ALA A 27 12.470 37.022 6.435 1.00 33.40 C ATOM 0 H ALA A 27 13.057 39.044 8.807 1.00 32.34 H new ATOM 0 HA ALA A 27 12.663 39.115 6.040 1.00 51.12 H new ATOM 0 HB1 ALA A 27 11.715 36.862 5.665 1.00 33.40 H new ATOM 0 HB2 ALA A 27 13.456 36.794 6.030 1.00 33.40 H new ATOM 0 HB3 ALA A 27 12.266 36.369 7.284 1.00 33.40 H new ATOM 359 N ALA A 28 10.158 39.201 6.460 1.00 51.54 N ATOM 360 CA ALA A 28 8.791 39.572 6.805 1.00 70.32 C ATOM 361 C ALA A 28 8.099 38.456 7.580 1.00 60.40 C ATOM 362 O ALA A 28 7.632 37.477 6.997 1.00 61.35 O ATOM 363 CB ALA A 28 8.003 39.911 5.548 1.00 11.54 C ATOM 0 H ALA A 28 10.369 39.248 5.463 1.00 51.54 H new ATOM 0 HA ALA A 28 8.830 40.454 7.445 1.00 70.32 H new ATOM 0 HB1 ALA A 28 6.984 40.186 5.820 1.00 11.54 H new ATOM 0 HB2 ALA A 28 8.479 40.746 5.034 1.00 11.54 H new ATOM 0 HB3 ALA A 28 7.980 39.044 4.888 1.00 11.54 H new ATOM 369 N THR A 29 8.036 38.608 8.899 1.00 5.22 N ATOM 370 CA THR A 29 7.403 37.612 9.755 1.00 43.44 C ATOM 371 C THR A 29 6.084 38.130 10.317 1.00 23.40 C ATOM 372 O THR A 29 5.980 39.290 10.714 1.00 13.23 O ATOM 373 CB THR A 29 8.323 37.209 10.922 1.00 21.54 C ATOM 374 OG1 THR A 29 9.676 37.574 10.629 1.00 22.03 O ATOM 375 CG2 THR A 29 8.242 35.712 11.183 1.00 74.14 C ATOM 0 H THR A 29 8.416 39.412 9.398 1.00 5.22 H new ATOM 0 HA THR A 29 7.212 36.736 9.135 1.00 43.44 H new ATOM 0 HB THR A 29 7.990 37.737 11.816 1.00 21.54 H new ATOM 0 HG1 THR A 29 9.781 37.690 9.662 1.00 22.03 H new ATOM 0 HG21 THR A 29 8.900 35.451 12.012 1.00 74.14 H new ATOM 0 HG22 THR A 29 7.217 35.442 11.435 1.00 74.14 H new ATOM 0 HG23 THR A 29 8.551 35.170 10.289 1.00 74.14 H new ATOM 383 N PHE A 30 5.079 37.261 10.349 1.00 51.24 N ATOM 384 CA PHE A 30 3.765 37.631 10.863 1.00 63.13 C ATOM 385 C PHE A 30 3.030 36.409 11.405 1.00 30.14 C ATOM 386 O PHE A 30 3.525 35.285 11.324 1.00 62.43 O ATOM 387 CB PHE A 30 2.933 38.295 9.764 1.00 34.02 C ATOM 388 CG PHE A 30 2.750 37.434 8.547 1.00 3.10 C ATOM 389 CD1 PHE A 30 3.767 37.305 7.615 1.00 42.44 C ATOM 390 CD2 PHE A 30 1.562 36.753 8.335 1.00 4.04 C ATOM 391 CE1 PHE A 30 3.602 36.515 6.493 1.00 34.54 C ATOM 392 CE2 PHE A 30 1.391 35.960 7.216 1.00 2.22 C ATOM 393 CZ PHE A 30 2.413 35.840 6.295 1.00 53.15 C ATOM 0 H PHE A 30 5.149 36.296 10.025 1.00 51.24 H new ATOM 0 HA PHE A 30 3.907 38.339 11.679 1.00 63.13 H new ATOM 0 HB2 PHE A 30 1.954 38.553 10.167 1.00 34.02 H new ATOM 0 HB3 PHE A 30 3.413 39.228 9.470 1.00 34.02 H new ATOM 0 HD1 PHE A 30 4.700 37.828 7.767 1.00 42.44 H new ATOM 0 HD2 PHE A 30 0.760 36.843 9.053 1.00 4.04 H new ATOM 0 HE1 PHE A 30 4.401 36.426 5.772 1.00 34.54 H new ATOM 0 HE2 PHE A 30 0.460 35.435 7.062 1.00 2.22 H new ATOM 0 HZ PHE A 30 2.283 35.219 5.421 1.00 53.15 H new ATOM 403 N LYS A 31 1.845 36.637 11.960 1.00 14.44 N ATOM 404 CA LYS A 31 1.039 35.557 12.517 1.00 54.13 C ATOM 405 C LYS A 31 -0.244 35.365 11.713 1.00 45.40 C ATOM 406 O LYS A 31 -1.016 36.306 11.526 1.00 74.10 O ATOM 407 CB LYS A 31 0.697 35.849 13.980 1.00 42.24 C ATOM 408 CG LYS A 31 -0.314 34.884 14.573 1.00 73.44 C ATOM 409 CD LYS A 31 -0.675 35.260 16.000 1.00 44.42 C ATOM 410 CE LYS A 31 -1.481 36.549 16.049 1.00 11.04 C ATOM 411 NZ LYS A 31 -2.271 36.661 17.307 1.00 41.11 N ATOM 0 H LYS A 31 1.421 37.561 12.036 1.00 14.44 H new ATOM 0 HA LYS A 31 1.622 34.638 12.463 1.00 54.13 H new ATOM 0 HB2 LYS A 31 1.611 35.813 14.572 1.00 42.24 H new ATOM 0 HB3 LYS A 31 0.307 36.864 14.057 1.00 42.24 H new ATOM 0 HG2 LYS A 31 -1.215 34.877 13.959 1.00 73.44 H new ATOM 0 HG3 LYS A 31 0.093 33.873 14.554 1.00 73.44 H new ATOM 0 HD2 LYS A 31 -1.249 34.453 16.456 1.00 44.42 H new ATOM 0 HD3 LYS A 31 0.235 35.376 16.588 1.00 44.42 H new ATOM 0 HE2 LYS A 31 -0.808 37.402 15.966 1.00 11.04 H new ATOM 0 HE3 LYS A 31 -2.154 36.589 15.193 1.00 11.04 H new ATOM 0 HZ1 LYS A 31 -2.806 37.553 17.302 1.00 41.11 H new ATOM 0 HZ2 LYS A 31 -2.932 35.861 17.374 1.00 41.11 H new ATOM 0 HZ3 LYS A 31 -1.627 36.648 18.124 1.00 41.11 H new ATOM 425 N CYS A 32 -0.464 34.143 11.242 1.00 44.23 N ATOM 426 CA CYS A 32 -1.653 33.828 10.458 1.00 12.44 C ATOM 427 C CYS A 32 -2.914 33.965 11.306 1.00 22.50 C ATOM 428 O CYS A 32 -3.050 33.348 12.363 1.00 13.52 O ATOM 429 CB CYS A 32 -1.556 32.411 9.891 1.00 4.45 C ATOM 430 SG CYS A 32 -2.770 32.047 8.602 1.00 31.15 S ATOM 0 H CYS A 32 0.165 33.354 11.389 1.00 44.23 H new ATOM 0 HA CYS A 32 -1.713 34.537 9.633 1.00 12.44 H new ATOM 0 HB2 CYS A 32 -0.555 32.261 9.485 1.00 4.45 H new ATOM 0 HB3 CYS A 32 -1.680 31.696 10.705 1.00 4.45 H new ATOM 0 HG CYS A 32 -3.076 30.784 8.639 1.00 31.15 H new ATOM 436 N PRO A 33 -3.858 34.792 10.834 1.00 71.22 N ATOM 437 CA PRO A 33 -5.124 35.029 11.533 1.00 12.44 C ATOM 438 C PRO A 33 -6.040 33.810 11.505 1.00 3.23 C ATOM 439 O PRO A 33 -7.096 33.800 12.138 1.00 42.51 O ATOM 440 CB PRO A 33 -5.750 36.186 10.751 1.00 53.42 C ATOM 441 CG PRO A 33 -5.158 36.086 9.388 1.00 44.13 C ATOM 442 CD PRO A 33 -3.763 35.559 9.580 1.00 23.33 C ATOM 0 HA PRO A 33 -4.971 35.244 12.590 1.00 12.44 H new ATOM 0 HB2 PRO A 33 -6.836 36.100 10.718 1.00 53.42 H new ATOM 0 HB3 PRO A 33 -5.520 37.146 11.213 1.00 53.42 H new ATOM 0 HG2 PRO A 33 -5.744 35.418 8.756 1.00 44.13 H new ATOM 0 HG3 PRO A 33 -5.143 37.059 8.897 1.00 44.13 H new ATOM 0 HD2 PRO A 33 -3.453 34.929 8.746 1.00 23.33 H new ATOM 0 HD3 PRO A 33 -3.035 36.367 9.657 1.00 23.33 H new ATOM 450 N ASP A 34 -5.628 32.784 10.769 1.00 51.11 N ATOM 451 CA ASP A 34 -6.411 31.559 10.660 1.00 61.42 C ATOM 452 C ASP A 34 -6.013 30.561 11.743 1.00 1.34 C ATOM 453 O ASP A 34 -6.861 30.063 12.484 1.00 14.34 O ATOM 454 CB ASP A 34 -6.225 30.930 9.278 1.00 45.42 C ATOM 455 CG ASP A 34 -7.418 30.096 8.855 1.00 1.42 C ATOM 456 OD1 ASP A 34 -8.360 30.665 8.264 1.00 31.22 O ATOM 457 OD2 ASP A 34 -7.409 28.875 9.115 1.00 54.14 O ATOM 0 H ASP A 34 -4.756 32.776 10.239 1.00 51.11 H new ATOM 0 HA ASP A 34 -7.461 31.816 10.796 1.00 61.42 H new ATOM 0 HB2 ASP A 34 -6.057 31.718 8.543 1.00 45.42 H new ATOM 0 HB3 ASP A 34 -5.332 30.305 9.284 1.00 45.42 H new ATOM 462 N CYS A 35 -4.719 30.274 11.829 1.00 61.20 N ATOM 463 CA CYS A 35 -4.208 29.334 12.821 1.00 54.00 C ATOM 464 C CYS A 35 -3.327 30.046 13.841 1.00 5.33 C ATOM 465 O CYS A 35 -3.434 29.809 15.044 1.00 74.24 O ATOM 466 CB CYS A 35 -3.418 28.217 12.137 1.00 53.50 C ATOM 467 SG CYS A 35 -2.223 28.802 10.912 1.00 12.25 S ATOM 0 H CYS A 35 -4.004 30.678 11.224 1.00 61.20 H new ATOM 0 HA CYS A 35 -5.059 28.898 13.345 1.00 54.00 H new ATOM 0 HB2 CYS A 35 -2.890 27.641 12.898 1.00 53.50 H new ATOM 0 HB3 CYS A 35 -4.117 27.537 11.651 1.00 53.50 H new ATOM 0 HG CYS A 35 -2.718 28.657 9.719 1.00 12.25 H new ATOM 473 N GLY A 36 -2.452 30.920 13.352 1.00 1.43 N ATOM 474 CA GLY A 36 -1.562 31.652 14.235 1.00 54.51 C ATOM 475 C GLY A 36 -0.148 31.108 14.214 1.00 2.21 C ATOM 476 O GLY A 36 0.621 31.325 15.150 1.00 13.34 O ATOM 0 H GLY A 36 -2.344 31.134 12.361 1.00 1.43 H new ATOM 0 HA2 GLY A 36 -1.548 32.702 13.943 1.00 54.51 H new ATOM 0 HA3 GLY A 36 -1.949 31.609 15.253 1.00 54.51 H new ATOM 480 N GLN A 37 0.196 30.398 13.144 1.00 34.14 N ATOM 481 CA GLN A 37 1.527 29.819 13.008 1.00 51.03 C ATOM 482 C GLN A 37 2.515 30.847 12.467 1.00 53.44 C ATOM 483 O GLN A 37 2.296 31.434 11.407 1.00 15.25 O ATOM 484 CB GLN A 37 1.484 28.601 12.084 1.00 72.50 C ATOM 485 CG GLN A 37 0.503 27.530 12.534 1.00 11.14 C ATOM 486 CD GLN A 37 1.113 26.560 13.527 1.00 13.32 C ATOM 487 OE1 GLN A 37 1.705 25.552 13.143 1.00 24.53 O ATOM 488 NE2 GLN A 37 0.971 26.861 14.813 1.00 55.13 N ATOM 0 H GLN A 37 -0.428 30.210 12.359 1.00 34.14 H new ATOM 0 HA GLN A 37 1.862 29.505 13.997 1.00 51.03 H new ATOM 0 HB2 GLN A 37 1.217 28.927 11.079 1.00 72.50 H new ATOM 0 HB3 GLN A 37 2.482 28.166 12.023 1.00 72.50 H new ATOM 0 HG2 GLN A 37 -0.367 28.006 12.985 1.00 11.14 H new ATOM 0 HG3 GLN A 37 0.149 26.978 11.663 1.00 11.14 H new ATOM 0 HE21 GLN A 37 0.472 27.708 15.087 1.00 55.13 H new ATOM 0 HE22 GLN A 37 1.361 26.245 15.527 1.00 55.13 H new ATOM 497 N GLU A 38 3.602 31.060 13.201 1.00 12.35 N ATOM 498 CA GLU A 38 4.622 32.019 12.795 1.00 42.33 C ATOM 499 C GLU A 38 5.065 31.766 11.356 1.00 34.24 C ATOM 500 O GLU A 38 5.675 30.740 11.056 1.00 61.45 O ATOM 501 CB GLU A 38 5.829 31.942 13.732 1.00 20.02 C ATOM 502 CG GLU A 38 6.778 33.121 13.601 1.00 42.21 C ATOM 503 CD GLU A 38 7.757 33.213 14.755 1.00 4.11 C ATOM 504 OE1 GLU A 38 7.557 32.500 15.761 1.00 71.14 O ATOM 505 OE2 GLU A 38 8.723 33.998 14.653 1.00 23.24 O ATOM 0 H GLU A 38 3.799 30.581 14.080 1.00 12.35 H new ATOM 0 HA GLU A 38 4.189 33.017 12.854 1.00 42.33 H new ATOM 0 HB2 GLU A 38 5.476 31.884 14.762 1.00 20.02 H new ATOM 0 HB3 GLU A 38 6.377 31.021 13.530 1.00 20.02 H new ATOM 0 HG2 GLU A 38 7.331 33.035 12.666 1.00 42.21 H new ATOM 0 HG3 GLU A 38 6.200 34.043 13.545 1.00 42.21 H new ATOM 512 N ILE A 39 4.752 32.707 10.473 1.00 54.42 N ATOM 513 CA ILE A 39 5.117 32.587 9.067 1.00 71.32 C ATOM 514 C ILE A 39 6.352 33.421 8.746 1.00 1.42 C ATOM 515 O ILE A 39 6.476 34.562 9.192 1.00 22.14 O ATOM 516 CB ILE A 39 3.962 33.024 8.146 1.00 65.23 C ATOM 517 CG1 ILE A 39 2.635 32.454 8.650 1.00 10.33 C ATOM 518 CG2 ILE A 39 4.228 32.577 6.716 1.00 74.21 C ATOM 519 CD1 ILE A 39 1.459 32.783 7.758 1.00 74.42 C ATOM 0 H ILE A 39 4.246 33.562 10.706 1.00 54.42 H new ATOM 0 HA ILE A 39 5.336 31.535 8.887 1.00 71.32 H new ATOM 0 HB ILE A 39 3.897 34.112 8.160 1.00 65.23 H new ATOM 0 HG12 ILE A 39 2.723 31.371 8.736 1.00 10.33 H new ATOM 0 HG13 ILE A 39 2.440 32.839 9.651 1.00 10.33 H new ATOM 0 HG21 ILE A 39 3.404 32.893 6.077 1.00 74.21 H new ATOM 0 HG22 ILE A 39 5.155 33.027 6.361 1.00 74.21 H new ATOM 0 HG23 ILE A 39 4.316 31.491 6.685 1.00 74.21 H new ATOM 0 HD11 ILE A 39 0.552 32.347 8.176 1.00 74.42 H new ATOM 0 HD12 ILE A 39 1.344 33.865 7.691 1.00 74.42 H new ATOM 0 HD13 ILE A 39 1.632 32.374 6.762 1.00 74.42 H new ATOM 531 N SER A 40 7.263 32.846 7.968 1.00 30.30 N ATOM 532 CA SER A 40 8.490 33.536 7.588 1.00 23.44 C ATOM 533 C SER A 40 8.544 33.759 6.080 1.00 15.32 C ATOM 534 O SER A 40 8.583 32.807 5.301 1.00 32.44 O ATOM 535 CB SER A 40 9.712 32.733 8.040 1.00 41.11 C ATOM 536 OG SER A 40 9.600 32.356 9.401 1.00 33.22 O ATOM 0 H SER A 40 7.175 31.903 7.588 1.00 30.30 H new ATOM 0 HA SER A 40 8.499 34.508 8.082 1.00 23.44 H new ATOM 0 HB2 SER A 40 9.815 31.842 7.420 1.00 41.11 H new ATOM 0 HB3 SER A 40 10.615 33.327 7.897 1.00 41.11 H new ATOM 0 HG SER A 40 10.424 32.594 9.875 1.00 33.22 H new ATOM 542 N ARG A 41 8.544 35.025 5.676 1.00 45.22 N ATOM 543 CA ARG A 41 8.592 35.375 4.261 1.00 14.43 C ATOM 544 C ARG A 41 9.880 36.123 3.929 1.00 72.52 C ATOM 545 O ARG A 41 10.167 37.173 4.505 1.00 34.52 O ATOM 546 CB ARG A 41 7.381 36.232 3.886 1.00 61.05 C ATOM 547 CG ARG A 41 6.070 35.464 3.880 1.00 35.12 C ATOM 548 CD ARG A 41 4.953 36.273 3.239 1.00 71.45 C ATOM 549 NE ARG A 41 4.926 37.650 3.724 1.00 62.22 N ATOM 550 CZ ARG A 41 4.200 38.612 3.165 1.00 65.10 C ATOM 551 NH1 ARG A 41 3.445 38.348 2.108 1.00 44.14 N ATOM 552 NH2 ARG A 41 4.229 39.841 3.664 1.00 32.03 N ATOM 0 H ARG A 41 8.511 35.825 6.308 1.00 45.22 H new ATOM 0 HA ARG A 41 8.570 34.451 3.682 1.00 14.43 H new ATOM 0 HB2 ARG A 41 7.303 37.062 4.588 1.00 61.05 H new ATOM 0 HB3 ARG A 41 7.544 36.664 2.899 1.00 61.05 H new ATOM 0 HG2 ARG A 41 6.199 34.527 3.339 1.00 35.12 H new ATOM 0 HG3 ARG A 41 5.793 35.206 4.902 1.00 35.12 H new ATOM 0 HD2 ARG A 41 5.081 36.273 2.156 1.00 71.45 H new ATOM 0 HD3 ARG A 41 3.995 35.797 3.447 1.00 71.45 H new ATOM 0 HE ARG A 41 5.496 37.886 4.536 1.00 62.22 H new ATOM 0 HH11 ARG A 41 3.420 37.404 1.722 1.00 44.14 H new ATOM 0 HH12 ARG A 41 2.889 39.089 1.681 1.00 44.14 H new ATOM 0 HH21 ARG A 41 4.809 40.048 4.477 1.00 32.03 H new ATOM 0 HH22 ARG A 41 3.671 40.579 3.234 1.00 32.03 H new ATOM 566 N CYS A 42 10.652 35.574 2.997 1.00 12.22 N ATOM 567 CA CYS A 42 11.910 36.188 2.589 1.00 64.02 C ATOM 568 C CYS A 42 11.666 37.539 1.924 1.00 22.05 C ATOM 569 O CYS A 42 10.544 37.854 1.530 1.00 15.21 O ATOM 570 CB CYS A 42 12.665 35.264 1.632 1.00 42.34 C ATOM 571 SG CYS A 42 14.461 35.475 1.664 1.00 13.34 S ATOM 0 H CYS A 42 10.429 34.706 2.510 1.00 12.22 H new ATOM 0 HA CYS A 42 12.514 36.347 3.482 1.00 64.02 H new ATOM 0 HB2 CYS A 42 12.427 34.230 1.880 1.00 42.34 H new ATOM 0 HB3 CYS A 42 12.307 35.439 0.617 1.00 42.34 H new ATOM 0 HG CYS A 42 14.990 34.844 0.658 1.00 13.34 H new ATOM 577 N SER A 43 12.725 38.334 1.805 1.00 13.04 N ATOM 578 CA SER A 43 12.624 39.654 1.194 1.00 44.01 C ATOM 579 C SER A 43 11.937 39.572 -0.166 1.00 11.04 C ATOM 580 O SER A 43 11.056 40.373 -0.479 1.00 35.25 O ATOM 581 CB SER A 43 14.014 40.274 1.039 1.00 42.43 C ATOM 582 OG SER A 43 14.812 40.032 2.184 1.00 31.34 O ATOM 0 H SER A 43 13.662 38.087 2.123 1.00 13.04 H new ATOM 0 HA SER A 43 12.022 40.285 1.848 1.00 44.01 H new ATOM 0 HB2 SER A 43 14.503 39.861 0.157 1.00 42.43 H new ATOM 0 HB3 SER A 43 13.920 41.348 0.878 1.00 42.43 H new ATOM 0 HG SER A 43 15.696 40.437 2.059 1.00 31.34 H new ATOM 588 N LYS A 44 12.347 38.598 -0.971 1.00 34.32 N ATOM 589 CA LYS A 44 11.771 38.408 -2.297 1.00 62.20 C ATOM 590 C LYS A 44 10.253 38.279 -2.218 1.00 63.22 C ATOM 591 O LYS A 44 9.535 38.742 -3.105 1.00 32.30 O ATOM 592 CB LYS A 44 12.366 37.163 -2.960 1.00 13.11 C ATOM 593 CG LYS A 44 13.858 37.269 -3.224 1.00 73.41 C ATOM 594 CD LYS A 44 14.176 38.409 -4.176 1.00 42.12 C ATOM 595 CE LYS A 44 15.597 38.310 -4.709 1.00 62.34 C ATOM 596 NZ LYS A 44 15.702 37.336 -5.831 1.00 71.20 N ATOM 0 H LYS A 44 13.076 37.928 -0.728 1.00 34.32 H new ATOM 0 HA LYS A 44 12.012 39.284 -2.900 1.00 62.20 H new ATOM 0 HB2 LYS A 44 12.179 36.298 -2.324 1.00 13.11 H new ATOM 0 HB3 LYS A 44 11.851 36.982 -3.903 1.00 13.11 H new ATOM 0 HG2 LYS A 44 14.385 37.422 -2.282 1.00 73.41 H new ATOM 0 HG3 LYS A 44 14.222 36.331 -3.644 1.00 73.41 H new ATOM 0 HD2 LYS A 44 13.472 38.396 -5.008 1.00 42.12 H new ATOM 0 HD3 LYS A 44 14.045 39.361 -3.662 1.00 42.12 H new ATOM 0 HE2 LYS A 44 15.927 39.292 -5.048 1.00 62.34 H new ATOM 0 HE3 LYS A 44 16.267 38.010 -3.903 1.00 62.34 H new ATOM 0 HZ1 LYS A 44 16.686 37.297 -6.166 1.00 71.20 H new ATOM 0 HZ2 LYS A 44 15.412 36.394 -5.501 1.00 71.20 H new ATOM 0 HZ3 LYS A 44 15.082 37.636 -6.610 1.00 71.20 H new ATOM 610 N CYS A 45 9.772 37.649 -1.152 1.00 44.11 N ATOM 611 CA CYS A 45 8.339 37.460 -0.958 1.00 1.34 C ATOM 612 C CYS A 45 7.607 38.798 -0.978 1.00 32.01 C ATOM 613 O CYS A 45 6.416 38.861 -1.285 1.00 22.51 O ATOM 614 CB CYS A 45 8.074 36.740 0.365 1.00 75.41 C ATOM 615 SG CYS A 45 6.903 35.368 0.236 1.00 72.21 S ATOM 0 H CYS A 45 10.353 37.261 -0.409 1.00 44.11 H new ATOM 0 HA CYS A 45 7.963 36.848 -1.778 1.00 1.34 H new ATOM 0 HB2 CYS A 45 9.019 36.362 0.756 1.00 75.41 H new ATOM 0 HB3 CYS A 45 7.695 37.461 1.089 1.00 75.41 H new ATOM 0 HG CYS A 45 7.544 34.241 0.322 1.00 72.21 H new ATOM 621 N ARG A 46 8.326 39.866 -0.647 1.00 61.53 N ATOM 622 CA ARG A 46 7.744 41.202 -0.625 1.00 31.13 C ATOM 623 C ARG A 46 6.984 41.486 -1.917 1.00 72.30 C ATOM 624 O ARG A 46 5.949 42.153 -1.908 1.00 61.10 O ATOM 625 CB ARG A 46 8.836 42.254 -0.421 1.00 71.33 C ATOM 626 CG ARG A 46 9.418 42.263 0.983 1.00 42.53 C ATOM 627 CD ARG A 46 8.716 43.279 1.870 1.00 34.11 C ATOM 628 NE ARG A 46 7.582 42.693 2.580 1.00 14.51 N ATOM 629 CZ ARG A 46 6.701 43.407 3.273 1.00 73.41 C ATOM 630 NH1 ARG A 46 6.822 44.725 3.348 1.00 23.21 N ATOM 631 NH2 ARG A 46 5.695 42.801 3.892 1.00 42.30 N ATOM 0 H ARG A 46 9.313 39.832 -0.390 1.00 61.53 H new ATOM 0 HA ARG A 46 7.042 41.251 0.207 1.00 31.13 H new ATOM 0 HB2 ARG A 46 9.639 42.076 -1.137 1.00 71.33 H new ATOM 0 HB3 ARG A 46 8.425 43.239 -0.641 1.00 71.33 H new ATOM 0 HG2 ARG A 46 9.326 41.270 1.422 1.00 42.53 H new ATOM 0 HG3 ARG A 46 10.482 42.494 0.935 1.00 42.53 H new ATOM 0 HD2 ARG A 46 9.426 43.683 2.592 1.00 34.11 H new ATOM 0 HD3 ARG A 46 8.370 44.114 1.261 1.00 34.11 H new ATOM 0 HE ARG A 46 7.460 41.681 2.542 1.00 14.51 H new ATOM 0 HH11 ARG A 46 7.593 45.194 2.873 1.00 23.21 H new ATOM 0 HH12 ARG A 46 6.144 45.270 3.881 1.00 23.21 H new ATOM 0 HH21 ARG A 46 5.598 41.787 3.836 1.00 42.30 H new ATOM 0 HH22 ARG A 46 5.019 43.349 4.424 1.00 42.30 H new ATOM 645 N LYS A 47 7.504 40.975 -3.028 1.00 3.12 N ATOM 646 CA LYS A 47 6.876 41.172 -4.329 1.00 31.04 C ATOM 647 C LYS A 47 5.656 40.269 -4.486 1.00 4.30 C ATOM 648 O LYS A 47 4.665 40.654 -5.104 1.00 55.34 O ATOM 649 CB LYS A 47 7.879 40.892 -5.450 1.00 52.11 C ATOM 650 CG LYS A 47 7.373 41.278 -6.829 1.00 54.12 C ATOM 651 CD LYS A 47 7.385 42.785 -7.026 1.00 73.31 C ATOM 652 CE LYS A 47 6.690 43.183 -8.319 1.00 44.43 C ATOM 653 NZ LYS A 47 7.035 44.573 -8.728 1.00 14.40 N ATOM 0 H LYS A 47 8.360 40.421 -3.053 1.00 3.12 H new ATOM 0 HA LYS A 47 6.549 42.210 -4.394 1.00 31.04 H new ATOM 0 HB2 LYS A 47 8.801 41.436 -5.245 1.00 52.11 H new ATOM 0 HB3 LYS A 47 8.127 39.831 -5.447 1.00 52.11 H new ATOM 0 HG2 LYS A 47 7.994 40.806 -7.591 1.00 54.12 H new ATOM 0 HG3 LYS A 47 6.359 40.901 -6.964 1.00 54.12 H new ATOM 0 HD2 LYS A 47 6.891 43.267 -6.183 1.00 73.31 H new ATOM 0 HD3 LYS A 47 8.414 43.143 -7.040 1.00 73.31 H new ATOM 0 HE2 LYS A 47 6.973 42.490 -9.112 1.00 44.43 H new ATOM 0 HE3 LYS A 47 5.611 43.099 -8.192 1.00 44.43 H new ATOM 0 HZ1 LYS A 47 6.542 44.807 -9.613 1.00 14.40 H new ATOM 0 HZ2 LYS A 47 6.742 45.237 -7.983 1.00 14.40 H new ATOM 0 HZ3 LYS A 47 8.062 44.647 -8.874 1.00 14.40 H new ATOM 667 N GLN A 48 5.738 39.069 -3.921 1.00 75.14 N ATOM 668 CA GLN A 48 4.639 38.113 -3.999 1.00 64.22 C ATOM 669 C GLN A 48 3.577 38.417 -2.948 1.00 41.30 C ATOM 670 O GLN A 48 2.567 37.720 -2.852 1.00 40.21 O ATOM 671 CB GLN A 48 5.162 36.687 -3.815 1.00 3.21 C ATOM 672 CG GLN A 48 5.838 36.122 -5.054 1.00 5.34 C ATOM 673 CD GLN A 48 4.866 35.419 -5.980 1.00 51.41 C ATOM 674 OE1 GLN A 48 4.203 34.458 -5.589 1.00 50.14 O ATOM 675 NE2 GLN A 48 4.775 35.896 -7.216 1.00 43.40 N ATOM 0 H GLN A 48 6.552 38.736 -3.405 1.00 75.14 H new ATOM 0 HA GLN A 48 4.183 38.201 -4.985 1.00 64.22 H new ATOM 0 HB2 GLN A 48 5.870 36.673 -2.987 1.00 3.21 H new ATOM 0 HB3 GLN A 48 4.332 36.038 -3.536 1.00 3.21 H new ATOM 0 HG2 GLN A 48 6.330 36.930 -5.595 1.00 5.34 H new ATOM 0 HG3 GLN A 48 6.616 35.422 -4.751 1.00 5.34 H new ATOM 0 HE21 GLN A 48 5.344 36.695 -7.498 1.00 43.40 H new ATOM 0 HE22 GLN A 48 4.137 35.464 -7.884 1.00 43.40 H new ATOM 684 N SER A 49 3.813 39.462 -2.161 1.00 55.43 N ATOM 685 CA SER A 49 2.878 39.857 -1.114 1.00 33.31 C ATOM 686 C SER A 49 1.479 40.067 -1.685 1.00 73.32 C ATOM 687 O SER A 49 0.479 39.849 -1.003 1.00 13.54 O ATOM 688 CB SER A 49 3.358 41.137 -0.428 1.00 21.14 C ATOM 689 OG SER A 49 4.686 40.994 0.046 1.00 0.11 O ATOM 0 H SER A 49 4.644 40.050 -2.229 1.00 55.43 H new ATOM 0 HA SER A 49 2.835 39.053 -0.379 1.00 33.31 H new ATOM 0 HB2 SER A 49 3.306 41.970 -1.129 1.00 21.14 H new ATOM 0 HB3 SER A 49 2.696 41.378 0.403 1.00 21.14 H new ATOM 0 HG SER A 49 5.250 41.694 -0.344 1.00 0.11 H new ATOM 695 N ASN A 50 1.418 40.491 -2.943 1.00 52.23 N ATOM 696 CA ASN A 50 0.142 40.732 -3.608 1.00 20.32 C ATOM 697 C ASN A 50 -0.775 39.519 -3.480 1.00 41.03 C ATOM 698 O ASN A 50 -1.999 39.653 -3.449 1.00 60.13 O ATOM 699 CB ASN A 50 0.367 41.062 -5.085 1.00 11.13 C ATOM 700 CG ASN A 50 1.494 42.055 -5.290 1.00 3.52 C ATOM 701 OD1 ASN A 50 2.381 41.843 -6.117 1.00 21.21 O ATOM 702 ND2 ASN A 50 1.465 43.148 -4.535 1.00 31.40 N ATOM 0 H ASN A 50 2.237 40.675 -3.523 1.00 52.23 H new ATOM 0 HA ASN A 50 -0.338 41.581 -3.122 1.00 20.32 H new ATOM 0 HB2 ASN A 50 0.591 40.145 -5.629 1.00 11.13 H new ATOM 0 HB3 ASN A 50 -0.552 41.467 -5.508 1.00 11.13 H new ATOM 0 HD21 ASN A 50 2.197 43.852 -4.629 1.00 31.40 H new ATOM 0 HD22 ASN A 50 0.711 43.283 -3.862 1.00 31.40 H new ATOM 709 N LEU A 51 -0.175 38.336 -3.406 1.00 50.13 N ATOM 710 CA LEU A 51 -0.937 37.098 -3.281 1.00 40.33 C ATOM 711 C LEU A 51 -0.111 36.018 -2.590 1.00 72.03 C ATOM 712 O LEU A 51 0.823 35.468 -3.174 1.00 5.52 O ATOM 713 CB LEU A 51 -1.385 36.610 -4.660 1.00 44.42 C ATOM 714 CG LEU A 51 -2.589 37.330 -5.268 1.00 60.24 C ATOM 715 CD1 LEU A 51 -2.903 36.772 -6.648 1.00 34.12 C ATOM 716 CD2 LEU A 51 -3.799 37.210 -4.354 1.00 14.00 C ATOM 0 H LEU A 51 0.837 38.208 -3.430 1.00 50.13 H new ATOM 0 HA LEU A 51 -1.817 37.302 -2.671 1.00 40.33 H new ATOM 0 HB2 LEU A 51 -0.545 36.705 -5.348 1.00 44.42 H new ATOM 0 HB3 LEU A 51 -1.620 35.548 -4.589 1.00 44.42 H new ATOM 0 HG LEU A 51 -2.342 38.386 -5.373 1.00 60.24 H new ATOM 0 HD11 LEU A 51 -3.763 37.296 -7.065 1.00 34.12 H new ATOM 0 HD12 LEU A 51 -2.041 36.910 -7.301 1.00 34.12 H new ATOM 0 HD13 LEU A 51 -3.130 35.709 -6.568 1.00 34.12 H new ATOM 0 HD21 LEU A 51 -4.647 37.728 -4.802 1.00 14.00 H new ATOM 0 HD22 LEU A 51 -4.048 36.158 -4.217 1.00 14.00 H new ATOM 0 HD23 LEU A 51 -3.570 37.658 -3.387 1.00 14.00 H new ATOM 728 N TYR A 52 -0.464 35.717 -1.346 1.00 23.15 N ATOM 729 CA TYR A 52 0.245 34.702 -0.575 1.00 12.13 C ATOM 730 C TYR A 52 -0.716 33.625 -0.079 1.00 65.05 C ATOM 731 O TYR A 52 -1.924 33.712 -0.292 1.00 35.34 O ATOM 732 CB TYR A 52 0.965 35.344 0.612 1.00 20.24 C ATOM 733 CG TYR A 52 0.042 35.716 1.751 1.00 45.31 C ATOM 734 CD1 TYR A 52 -0.892 36.735 1.609 1.00 43.10 C ATOM 735 CD2 TYR A 52 0.106 35.051 2.969 1.00 75.43 C ATOM 736 CE1 TYR A 52 -1.736 37.080 2.647 1.00 73.54 C ATOM 737 CE2 TYR A 52 -0.736 35.387 4.011 1.00 0.22 C ATOM 738 CZ TYR A 52 -1.655 36.402 3.845 1.00 1.45 C ATOM 739 OH TYR A 52 -2.494 36.742 4.882 1.00 21.40 O ATOM 0 H TYR A 52 -1.237 36.161 -0.849 1.00 23.15 H new ATOM 0 HA TYR A 52 0.981 34.234 -1.228 1.00 12.13 H new ATOM 0 HB2 TYR A 52 1.725 34.655 0.981 1.00 20.24 H new ATOM 0 HB3 TYR A 52 1.485 36.239 0.270 1.00 20.24 H new ATOM 0 HD1 TYR A 52 -0.959 37.266 0.671 1.00 43.10 H new ATOM 0 HD2 TYR A 52 0.826 34.258 3.103 1.00 75.43 H new ATOM 0 HE1 TYR A 52 -2.455 37.876 2.521 1.00 73.54 H new ATOM 0 HE2 TYR A 52 -0.675 34.858 4.951 1.00 0.22 H new ATOM 0 HH TYR A 52 -2.309 36.168 5.654 1.00 21.40 H new ATOM 749 N GLU A 53 -0.167 32.611 0.582 1.00 23.20 N ATOM 750 CA GLU A 53 -0.974 31.516 1.108 1.00 52.33 C ATOM 751 C GLU A 53 -0.246 30.798 2.240 1.00 0.12 C ATOM 752 O GLU A 53 0.871 30.310 2.063 1.00 74.51 O ATOM 753 CB GLU A 53 -1.314 30.523 -0.006 1.00 2.23 C ATOM 754 CG GLU A 53 -1.970 29.248 0.496 1.00 61.34 C ATOM 755 CD GLU A 53 -2.236 28.252 -0.617 1.00 14.50 C ATOM 756 OE1 GLU A 53 -1.916 28.567 -1.782 1.00 64.35 O ATOM 757 OE2 GLU A 53 -2.765 27.160 -0.323 1.00 14.42 O ATOM 0 H GLU A 53 0.833 32.525 0.766 1.00 23.20 H new ATOM 0 HA GLU A 53 -1.898 31.937 1.504 1.00 52.33 H new ATOM 0 HB2 GLU A 53 -1.979 31.006 -0.722 1.00 2.23 H new ATOM 0 HB3 GLU A 53 -0.401 30.265 -0.543 1.00 2.23 H new ATOM 0 HG2 GLU A 53 -1.330 28.786 1.247 1.00 61.34 H new ATOM 0 HG3 GLU A 53 -2.910 29.497 0.988 1.00 61.34 H new ATOM 764 N CYS A 54 -0.886 30.739 3.403 1.00 65.01 N ATOM 765 CA CYS A 54 -0.299 30.082 4.566 1.00 41.04 C ATOM 766 C CYS A 54 -0.026 28.609 4.278 1.00 41.32 C ATOM 767 O CYS A 54 -0.942 27.804 4.111 1.00 60.22 O ATOM 768 CB CYS A 54 -1.227 30.215 5.774 1.00 24.42 C ATOM 769 SG CYS A 54 -0.532 29.565 7.312 1.00 14.23 S ATOM 0 H CYS A 54 -1.811 31.138 3.566 1.00 65.01 H new ATOM 0 HA CYS A 54 0.649 30.571 4.790 1.00 41.04 H new ATOM 0 HB2 CYS A 54 -1.474 31.267 5.915 1.00 24.42 H new ATOM 0 HB3 CYS A 54 -2.161 29.694 5.561 1.00 24.42 H new ATOM 0 HG CYS A 54 -1.070 30.177 8.324 1.00 14.23 H new ATOM 775 N PRO A 55 1.264 28.247 4.216 1.00 2.44 N ATOM 776 CA PRO A 55 1.688 26.870 3.947 1.00 0.14 C ATOM 777 C PRO A 55 1.378 25.931 5.108 1.00 4.12 C ATOM 778 O PRO A 55 1.494 24.712 4.981 1.00 40.03 O ATOM 779 CB PRO A 55 3.201 26.997 3.751 1.00 72.42 C ATOM 780 CG PRO A 55 3.581 28.219 4.512 1.00 11.33 C ATOM 781 CD PRO A 55 2.408 29.155 4.405 1.00 24.25 C ATOM 0 HA PRO A 55 1.168 26.443 3.090 1.00 0.14 H new ATOM 0 HB2 PRO A 55 3.724 26.118 4.127 1.00 72.42 H new ATOM 0 HB3 PRO A 55 3.457 27.092 2.696 1.00 72.42 H new ATOM 0 HG2 PRO A 55 3.795 27.979 5.554 1.00 11.33 H new ATOM 0 HG3 PRO A 55 4.481 28.673 4.098 1.00 11.33 H new ATOM 0 HD2 PRO A 55 2.295 29.762 5.303 1.00 24.25 H new ATOM 0 HD3 PRO A 55 2.518 29.843 3.567 1.00 24.25 H new ATOM 789 N ASP A 56 0.984 26.506 6.239 1.00 23.10 N ATOM 790 CA ASP A 56 0.656 25.720 7.423 1.00 63.44 C ATOM 791 C ASP A 56 -0.763 25.168 7.332 1.00 13.34 C ATOM 792 O ASP A 56 -0.976 23.958 7.416 1.00 12.10 O ATOM 793 CB ASP A 56 0.807 26.571 8.684 1.00 31.24 C ATOM 794 CG ASP A 56 1.398 25.790 9.842 1.00 41.40 C ATOM 795 OD1 ASP A 56 2.573 26.036 10.184 1.00 4.41 O ATOM 796 OD2 ASP A 56 0.686 24.933 10.405 1.00 34.13 O ATOM 0 H ASP A 56 0.884 27.514 6.361 1.00 23.10 H new ATOM 0 HA ASP A 56 1.350 24.881 7.476 1.00 63.44 H new ATOM 0 HB2 ASP A 56 1.443 27.429 8.466 1.00 31.24 H new ATOM 0 HB3 ASP A 56 -0.168 26.963 8.974 1.00 31.24 H new ATOM 801 N CYS A 57 -1.730 26.063 7.163 1.00 51.23 N ATOM 802 CA CYS A 57 -3.130 25.666 7.063 1.00 13.52 C ATOM 803 C CYS A 57 -3.652 25.864 5.644 1.00 63.35 C ATOM 804 O CYS A 57 -4.856 25.982 5.425 1.00 75.15 O ATOM 805 CB CYS A 57 -3.981 26.470 8.048 1.00 22.11 C ATOM 806 SG CYS A 57 -3.913 28.259 7.794 1.00 64.21 S ATOM 0 H CYS A 57 -1.570 27.068 7.092 1.00 51.23 H new ATOM 0 HA CYS A 57 -3.200 24.607 7.312 1.00 13.52 H new ATOM 0 HB2 CYS A 57 -5.017 26.142 7.968 1.00 22.11 H new ATOM 0 HB3 CYS A 57 -3.653 26.245 9.063 1.00 22.11 H new ATOM 0 HG CYS A 57 -2.677 28.628 7.635 1.00 64.21 H new ATOM 812 N GLY A 58 -2.735 25.900 4.681 1.00 23.13 N ATOM 813 CA GLY A 58 -3.121 26.085 3.295 1.00 71.02 C ATOM 814 C GLY A 58 -4.166 27.170 3.124 1.00 32.41 C ATOM 815 O GLY A 58 -5.121 27.008 2.364 1.00 32.31 O ATOM 0 H GLY A 58 -1.732 25.804 4.837 1.00 23.13 H new ATOM 0 HA2 GLY A 58 -2.239 26.338 2.706 1.00 71.02 H new ATOM 0 HA3 GLY A 58 -3.509 25.146 2.901 1.00 71.02 H new ATOM 819 N PHE A 59 -3.987 28.279 3.834 1.00 61.31 N ATOM 820 CA PHE A 59 -4.924 29.394 3.759 1.00 22.25 C ATOM 821 C PHE A 59 -4.493 30.395 2.692 1.00 55.33 C ATOM 822 O PHE A 59 -3.537 31.147 2.880 1.00 72.41 O ATOM 823 CB PHE A 59 -5.028 30.092 5.117 1.00 24.31 C ATOM 824 CG PHE A 59 -5.815 31.370 5.075 1.00 2.22 C ATOM 825 CD1 PHE A 59 -7.138 31.372 4.663 1.00 63.50 C ATOM 826 CD2 PHE A 59 -5.232 32.571 5.449 1.00 72.44 C ATOM 827 CE1 PHE A 59 -7.864 32.547 4.623 1.00 61.33 C ATOM 828 CE2 PHE A 59 -5.954 33.749 5.411 1.00 64.02 C ATOM 829 CZ PHE A 59 -7.272 33.737 4.998 1.00 24.33 C ATOM 0 H PHE A 59 -3.202 28.430 4.468 1.00 61.31 H new ATOM 0 HA PHE A 59 -5.902 28.997 3.486 1.00 22.25 H new ATOM 0 HB2 PHE A 59 -5.492 29.412 5.831 1.00 24.31 H new ATOM 0 HB3 PHE A 59 -4.024 30.305 5.485 1.00 24.31 H new ATOM 0 HD1 PHE A 59 -7.607 30.444 4.370 1.00 63.50 H new ATOM 0 HD2 PHE A 59 -4.202 32.586 5.774 1.00 72.44 H new ATOM 0 HE1 PHE A 59 -8.894 32.535 4.299 1.00 61.33 H new ATOM 0 HE2 PHE A 59 -5.488 34.678 5.704 1.00 64.02 H new ATOM 0 HZ PHE A 59 -7.838 34.656 4.968 1.00 24.33 H new ATOM 839 N MET A 60 -5.207 30.399 1.570 1.00 22.44 N ATOM 840 CA MET A 60 -4.900 31.308 0.472 1.00 25.23 C ATOM 841 C MET A 60 -5.391 32.718 0.781 1.00 53.43 C ATOM 842 O MET A 60 -6.523 32.909 1.224 1.00 70.41 O ATOM 843 CB MET A 60 -5.534 30.806 -0.826 1.00 53.32 C ATOM 844 CG MET A 60 -5.026 29.442 -1.264 1.00 44.51 C ATOM 845 SD MET A 60 -6.123 28.639 -2.448 1.00 43.44 S ATOM 846 CE MET A 60 -6.033 26.939 -1.894 1.00 31.32 C ATOM 0 H MET A 60 -6.002 29.783 1.398 1.00 22.44 H new ATOM 0 HA MET A 60 -3.817 31.339 0.350 1.00 25.23 H new ATOM 0 HB2 MET A 60 -6.615 30.757 -0.697 1.00 53.32 H new ATOM 0 HB3 MET A 60 -5.339 31.529 -1.619 1.00 53.32 H new ATOM 0 HG2 MET A 60 -4.037 29.553 -1.708 1.00 44.51 H new ATOM 0 HG3 MET A 60 -4.912 28.803 -0.388 1.00 44.51 H new ATOM 0 HE1 MET A 60 -6.661 26.315 -2.530 1.00 31.32 H new ATOM 0 HE2 MET A 60 -5.001 26.592 -1.951 1.00 31.32 H new ATOM 0 HE3 MET A 60 -6.381 26.873 -0.863 1.00 31.32 H new ATOM 856 N GLY A 61 -4.532 33.705 0.543 1.00 12.23 N ATOM 857 CA GLY A 61 -4.898 35.086 0.802 1.00 30.51 C ATOM 858 C GLY A 61 -4.252 36.049 -0.173 1.00 43.32 C ATOM 859 O GLY A 61 -3.469 35.658 -1.039 1.00 62.11 O ATOM 0 H GLY A 61 -3.590 33.573 0.176 1.00 12.23 H new ATOM 0 HA2 GLY A 61 -5.982 35.188 0.745 1.00 30.51 H new ATOM 0 HA3 GLY A 61 -4.606 35.352 1.818 1.00 30.51 H new ATOM 863 N PRO A 62 -4.582 37.342 -0.040 1.00 5.54 N ATOM 864 CA PRO A 62 -4.040 38.391 -0.908 1.00 44.54 C ATOM 865 C PRO A 62 -2.556 38.643 -0.658 1.00 75.42 C ATOM 866 O PRO A 62 -2.176 39.197 0.373 1.00 33.53 O ATOM 867 CB PRO A 62 -4.862 39.626 -0.530 1.00 32.41 C ATOM 868 CG PRO A 62 -5.312 39.368 0.867 1.00 63.52 C ATOM 869 CD PRO A 62 -5.508 37.880 0.970 1.00 14.43 C ATOM 0 HA PRO A 62 -4.109 38.122 -1.962 1.00 44.54 H new ATOM 0 HB2 PRO A 62 -4.263 40.534 -0.592 1.00 32.41 H new ATOM 0 HB3 PRO A 62 -5.711 39.758 -1.201 1.00 32.41 H new ATOM 0 HG2 PRO A 62 -4.570 39.715 1.586 1.00 63.52 H new ATOM 0 HG3 PRO A 62 -6.239 39.900 1.083 1.00 63.52 H new ATOM 0 HD2 PRO A 62 -5.271 37.512 1.968 1.00 14.43 H new ATOM 0 HD3 PRO A 62 -6.539 37.595 0.761 1.00 14.43 H new