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 32 CYS SG : rot -140:sc= 0.386 USER MOD Set 1.2: A 35 CYS SG : rot -99:sc= 0.763 USER MOD Set 1.3: A 54 CYS SG : rot 155:sc= 0.678 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 0.586 USER MOD Set 2.1: A 17 SER OG : rot -140:sc= 0 USER MOD Set 2.2: A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 15 CYS SG : rot -160:sc= 0.0173 USER MOD Set 3.2: A 45 CYS SG : rot 107:sc= -0.291 USER MOD Single : A 13 HIS : no HD1:sc= -0.0419 X(o=-0.042,f=0) 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= 0.488 K(o=0.49,f=-3.4!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= -0.0731 (180deg=-0.373) USER MOD Single : A 37 GLN : amide:sc= -1.25 K(o=-1.3,f=-3.1!) USER MOD Single : A 40 SER OG : rot 23:sc= 0.496 USER MOD Single : A 42 CYS SG : rot -150:sc= -1.58 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0833) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) 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 11.713 25.953 5.778 1.00 42.34 N ATOM 163 CA HIS A 13 11.376 27.370 5.853 1.00 4.42 C ATOM 164 C HIS A 13 11.882 28.115 4.621 1.00 14.53 C ATOM 165 O HIS A 13 13.088 28.255 4.421 1.00 12.33 O ATOM 166 CB HIS A 13 11.971 27.991 7.118 1.00 34.31 C ATOM 167 CG HIS A 13 11.285 27.556 8.377 1.00 4.30 C ATOM 168 ND1 HIS A 13 11.861 27.671 9.625 1.00 73.51 N ATOM 169 CD2 HIS A 13 10.065 27.007 8.576 1.00 34.41 C ATOM 170 CE1 HIS A 13 11.024 27.208 10.537 1.00 43.20 C ATOM 171 NE2 HIS A 13 9.927 26.800 9.927 1.00 74.54 N ATOM 0 HA HIS A 13 10.290 27.458 5.889 1.00 4.42 H new ATOM 0 HB2 HIS A 13 13.027 27.729 7.180 1.00 34.31 H new ATOM 0 HB3 HIS A 13 11.916 29.077 7.040 1.00 34.31 H new ATOM 0 HD2 HIS A 13 9.335 26.775 7.815 1.00 34.41 H new ATOM 0 HE1 HIS A 13 11.207 27.170 11.601 1.00 43.20 H new ATOM 0 HE2 HIS A 13 9.109 26.397 10.384 1.00 74.54 H new ATOM 179 N GLN A 14 10.951 28.590 3.800 1.00 51.23 N ATOM 180 CA GLN A 14 11.303 29.319 2.587 1.00 1.21 C ATOM 181 C GLN A 14 10.269 30.397 2.280 1.00 35.10 C ATOM 182 O GLN A 14 9.192 30.426 2.878 1.00 3.32 O ATOM 183 CB GLN A 14 11.421 28.357 1.404 1.00 33.31 C ATOM 184 CG GLN A 14 12.823 27.804 1.207 1.00 41.04 C ATOM 185 CD GLN A 14 12.822 26.395 0.647 1.00 54.24 C ATOM 186 OE1 GLN A 14 13.097 25.431 1.361 1.00 62.32 O ATOM 187 NE2 GLN A 14 12.510 26.269 -0.638 1.00 63.20 N ATOM 0 H GLN A 14 9.948 28.483 3.952 1.00 51.23 H new ATOM 0 HA GLN A 14 12.266 29.802 2.751 1.00 1.21 H new ATOM 0 HB2 GLN A 14 10.729 27.527 1.551 1.00 33.31 H new ATOM 0 HB3 GLN A 14 11.112 28.873 0.495 1.00 33.31 H new ATOM 0 HG2 GLN A 14 13.376 28.458 0.533 1.00 41.04 H new ATOM 0 HG3 GLN A 14 13.350 27.811 2.161 1.00 41.04 H new ATOM 0 HE21 GLN A 14 12.289 27.096 -1.193 1.00 63.20 H new ATOM 0 HE22 GLN A 14 12.492 25.345 -1.070 1.00 63.20 H new ATOM 196 N CYS A 15 10.601 31.280 1.345 1.00 5.25 N ATOM 197 CA CYS A 15 9.701 32.361 0.960 1.00 43.23 C ATOM 198 C CYS A 15 8.460 31.813 0.264 1.00 33.30 C ATOM 199 O CYS A 15 8.544 30.880 -0.535 1.00 32.54 O ATOM 200 CB CYS A 15 10.421 33.349 0.041 1.00 63.14 C ATOM 201 SG CYS A 15 9.552 34.919 -0.181 1.00 62.25 S ATOM 0 H CYS A 15 11.487 31.269 0.839 1.00 5.25 H new ATOM 0 HA CYS A 15 9.388 32.880 1.866 1.00 43.23 H new ATOM 0 HB2 CYS A 15 11.413 33.549 0.446 1.00 63.14 H new ATOM 0 HB3 CYS A 15 10.563 32.884 -0.934 1.00 63.14 H new ATOM 0 HG CYS A 15 9.983 35.505 -1.258 1.00 62.25 H new ATOM 207 N VAL A 16 7.307 32.398 0.574 1.00 30.50 N ATOM 208 CA VAL A 16 6.047 31.967 -0.021 1.00 2.33 C ATOM 209 C VAL A 16 5.968 32.368 -1.490 1.00 32.25 C ATOM 210 O VAL A 16 5.285 31.721 -2.284 1.00 0.31 O ATOM 211 CB VAL A 16 4.840 32.563 0.728 1.00 25.05 C ATOM 212 CG1 VAL A 16 4.890 32.191 2.202 1.00 20.34 C ATOM 213 CG2 VAL A 16 4.798 34.073 0.553 1.00 54.43 C ATOM 0 H VAL A 16 7.219 33.171 1.233 1.00 30.50 H new ATOM 0 HA VAL A 16 6.014 30.880 0.059 1.00 2.33 H new ATOM 0 HB VAL A 16 3.928 32.145 0.303 1.00 25.05 H new ATOM 0 HG11 VAL A 16 4.030 32.621 2.715 1.00 20.34 H new ATOM 0 HG12 VAL A 16 4.869 31.106 2.304 1.00 20.34 H new ATOM 0 HG13 VAL A 16 5.807 32.579 2.644 1.00 20.34 H new ATOM 0 HG21 VAL A 16 3.939 34.478 1.089 1.00 54.43 H new ATOM 0 HG22 VAL A 16 5.713 34.511 0.951 1.00 54.43 H new ATOM 0 HG23 VAL A 16 4.711 34.314 -0.506 1.00 54.43 H new ATOM 223 N SER A 17 6.671 33.438 -1.844 1.00 42.51 N ATOM 224 CA SER A 17 6.678 33.928 -3.218 1.00 1.03 C ATOM 225 C SER A 17 7.595 33.078 -4.093 1.00 14.33 C ATOM 226 O SER A 17 7.148 32.455 -5.056 1.00 70.33 O ATOM 227 CB SER A 17 7.127 35.390 -3.258 1.00 61.02 C ATOM 228 OG SER A 17 7.668 35.723 -4.525 1.00 71.51 O ATOM 0 H SER A 17 7.243 33.983 -1.199 1.00 42.51 H new ATOM 0 HA SER A 17 5.663 33.856 -3.609 1.00 1.03 H new ATOM 0 HB2 SER A 17 6.280 36.040 -3.039 1.00 61.02 H new ATOM 0 HB3 SER A 17 7.873 35.566 -2.483 1.00 61.02 H new ATOM 0 HG SER A 17 8.450 36.301 -4.405 1.00 71.51 H new ATOM 234 N CYS A 18 8.878 33.059 -3.750 1.00 52.11 N ATOM 235 CA CYS A 18 9.859 32.287 -4.504 1.00 60.12 C ATOM 236 C CYS A 18 10.356 31.097 -3.690 1.00 64.11 C ATOM 237 O CYS A 18 9.964 29.957 -3.935 1.00 24.21 O ATOM 238 CB CYS A 18 11.038 33.174 -4.905 1.00 41.53 C ATOM 239 SG CYS A 18 12.388 32.286 -5.716 1.00 42.45 S ATOM 0 H CYS A 18 9.263 33.569 -2.955 1.00 52.11 H new ATOM 0 HA CYS A 18 9.374 31.911 -5.405 1.00 60.12 H new ATOM 0 HB2 CYS A 18 10.679 33.957 -5.573 1.00 41.53 H new ATOM 0 HB3 CYS A 18 11.426 33.669 -4.015 1.00 41.53 H new ATOM 0 HG CYS A 18 13.337 33.122 -6.019 1.00 42.45 H new ATOM 245 N GLY A 19 11.224 31.371 -2.721 1.00 25.32 N ATOM 246 CA GLY A 19 11.763 30.312 -1.886 1.00 50.45 C ATOM 247 C GLY A 19 13.127 30.656 -1.322 1.00 41.42 C ATOM 248 O GLY A 19 14.003 29.796 -1.231 1.00 21.24 O ATOM 0 H GLY A 19 11.564 32.307 -2.499 1.00 25.32 H new ATOM 0 HA2 GLY A 19 11.073 30.114 -1.065 1.00 50.45 H new ATOM 0 HA3 GLY A 19 11.836 29.394 -2.470 1.00 50.45 H new ATOM 252 N ILE A 20 13.309 31.917 -0.945 1.00 14.34 N ATOM 253 CA ILE A 20 14.576 32.372 -0.387 1.00 42.41 C ATOM 254 C ILE A 20 14.962 31.555 0.841 1.00 14.02 C ATOM 255 O ILE A 20 14.104 31.154 1.626 1.00 32.23 O ATOM 256 CB ILE A 20 14.519 33.862 -0.001 1.00 50.22 C ATOM 257 CG1 ILE A 20 14.192 34.717 -1.227 1.00 50.03 C ATOM 258 CG2 ILE A 20 15.837 34.300 0.620 1.00 62.52 C ATOM 259 CD1 ILE A 20 12.764 35.216 -1.253 1.00 21.31 C ATOM 0 H ILE A 20 12.595 32.642 -1.016 1.00 14.34 H new ATOM 0 HA ILE A 20 15.329 32.234 -1.163 1.00 42.41 H new ATOM 0 HB ILE A 20 13.729 34.000 0.737 1.00 50.22 H new ATOM 0 HG12 ILE A 20 14.868 35.572 -1.254 1.00 50.03 H new ATOM 0 HG13 ILE A 20 14.381 34.133 -2.128 1.00 50.03 H new ATOM 0 HG21 ILE A 20 15.780 35.355 0.887 1.00 62.52 H new ATOM 0 HG22 ILE A 20 16.032 33.709 1.515 1.00 62.52 H new ATOM 0 HG23 ILE A 20 16.644 34.150 -0.097 1.00 62.52 H new ATOM 0 HD11 ILE A 20 12.604 35.815 -2.150 1.00 21.31 H new ATOM 0 HD12 ILE A 20 12.082 34.366 -1.258 1.00 21.31 H new ATOM 0 HD13 ILE A 20 12.576 35.827 -0.370 1.00 21.31 H new ATOM 271 N ASN A 21 16.259 31.314 1.001 1.00 32.43 N ATOM 272 CA ASN A 21 16.759 30.545 2.135 1.00 32.14 C ATOM 273 C ASN A 21 16.730 31.379 3.413 1.00 65.23 C ATOM 274 O ASN A 21 17.775 31.781 3.926 1.00 12.33 O ATOM 275 CB ASN A 21 18.184 30.060 1.861 1.00 52.10 C ATOM 276 CG ASN A 21 19.087 31.172 1.361 1.00 35.55 C ATOM 277 OD1 ASN A 21 18.885 31.707 0.271 1.00 25.13 O ATOM 278 ND2 ASN A 21 20.088 31.523 2.159 1.00 2.51 N ATOM 0 H ASN A 21 16.983 31.640 0.360 1.00 32.43 H new ATOM 0 HA ASN A 21 16.109 29.681 2.271 1.00 32.14 H new ATOM 0 HB2 ASN A 21 18.603 29.638 2.774 1.00 52.10 H new ATOM 0 HB3 ASN A 21 18.157 29.258 1.123 1.00 52.10 H new ATOM 0 HD21 ASN A 21 20.729 32.265 1.877 1.00 2.51 H new ATOM 0 HD22 ASN A 21 20.216 31.051 3.054 1.00 2.51 H new ATOM 285 N ILE A 22 15.529 31.633 3.920 1.00 41.51 N ATOM 286 CA ILE A 22 15.365 32.418 5.138 1.00 61.44 C ATOM 287 C ILE A 22 14.955 31.533 6.310 1.00 70.10 C ATOM 288 O ILE A 22 14.172 31.943 7.166 1.00 11.10 O ATOM 289 CB ILE A 22 14.314 33.528 4.955 1.00 51.22 C ATOM 290 CG1 ILE A 22 13.029 32.951 4.357 1.00 42.12 C ATOM 291 CG2 ILE A 22 14.864 34.638 4.071 1.00 20.13 C ATOM 292 CD1 ILE A 22 11.834 33.867 4.495 1.00 15.25 C ATOM 0 H ILE A 22 14.655 31.307 3.507 1.00 41.51 H new ATOM 0 HA ILE A 22 16.331 32.876 5.351 1.00 61.44 H new ATOM 0 HB ILE A 22 14.080 33.950 5.932 1.00 51.22 H new ATOM 0 HG12 ILE A 22 13.193 32.738 3.301 1.00 42.12 H new ATOM 0 HG13 ILE A 22 12.806 32.001 4.843 1.00 42.12 H new ATOM 0 HG21 ILE A 22 14.109 35.415 3.951 1.00 20.13 H new ATOM 0 HG22 ILE A 22 15.754 35.065 4.534 1.00 20.13 H new ATOM 0 HG23 ILE A 22 15.123 34.230 3.094 1.00 20.13 H new ATOM 0 HD11 ILE A 22 10.959 33.393 4.049 1.00 15.25 H new ATOM 0 HD12 ILE A 22 11.644 34.060 5.551 1.00 15.25 H new ATOM 0 HD13 ILE A 22 12.036 34.809 3.985 1.00 15.25 H new ATOM 304 N ALA A 23 15.491 30.317 6.343 1.00 41.32 N ATOM 305 CA ALA A 23 15.184 29.376 7.412 1.00 22.42 C ATOM 306 C ALA A 23 15.875 29.776 8.711 1.00 12.24 C ATOM 307 O ALA A 23 17.102 29.771 8.801 1.00 52.33 O ATOM 308 CB ALA A 23 15.592 27.967 7.008 1.00 62.40 C ATOM 0 H ALA A 23 16.140 29.961 5.641 1.00 41.32 H new ATOM 0 HA ALA A 23 14.108 29.397 7.582 1.00 22.42 H new ATOM 0 HB1 ALA A 23 15.357 27.274 7.816 1.00 62.40 H new ATOM 0 HB2 ALA A 23 15.049 27.674 6.110 1.00 62.40 H new ATOM 0 HB3 ALA A 23 16.663 27.942 6.809 1.00 62.40 H new ATOM 314 N GLY A 24 15.078 30.124 9.717 1.00 33.44 N ATOM 315 CA GLY A 24 15.631 30.523 10.998 1.00 11.12 C ATOM 316 C GLY A 24 16.251 31.905 10.956 1.00 5.41 C ATOM 317 O GLY A 24 17.042 32.265 11.828 1.00 60.20 O ATOM 0 H GLY A 24 14.059 30.137 9.667 1.00 33.44 H new ATOM 0 HA2 GLY A 24 14.844 30.504 11.752 1.00 11.12 H new ATOM 0 HA3 GLY A 24 16.385 29.799 11.306 1.00 11.12 H new ATOM 321 N MET A 25 15.894 32.682 9.939 1.00 70.05 N ATOM 322 CA MET A 25 16.422 34.033 9.786 1.00 21.33 C ATOM 323 C MET A 25 15.481 35.058 10.410 1.00 13.11 C ATOM 324 O MET A 25 14.450 34.702 10.981 1.00 71.31 O ATOM 325 CB MET A 25 16.638 34.355 8.306 1.00 12.24 C ATOM 326 CG MET A 25 17.800 33.599 7.683 1.00 51.31 C ATOM 327 SD MET A 25 19.402 34.169 8.284 1.00 75.11 S ATOM 328 CE MET A 25 20.269 34.432 6.739 1.00 11.00 C ATOM 0 H MET A 25 15.241 32.399 9.208 1.00 70.05 H new ATOM 0 HA MET A 25 17.380 34.083 10.304 1.00 21.33 H new ATOM 0 HB2 MET A 25 15.727 34.122 7.755 1.00 12.24 H new ATOM 0 HB3 MET A 25 16.812 35.426 8.197 1.00 12.24 H new ATOM 0 HG2 MET A 25 17.693 32.536 7.897 1.00 51.31 H new ATOM 0 HG3 MET A 25 17.762 33.711 6.599 1.00 51.31 H new ATOM 0 HE1 MET A 25 21.279 34.787 6.944 1.00 11.00 H new ATOM 0 HE2 MET A 25 20.320 33.494 6.186 1.00 11.00 H new ATOM 0 HE3 MET A 25 19.737 35.175 6.145 1.00 11.00 H new ATOM 338 N SER A 26 15.842 36.332 10.298 1.00 41.23 N ATOM 339 CA SER A 26 15.031 37.409 10.855 1.00 64.24 C ATOM 340 C SER A 26 14.011 37.904 9.834 1.00 32.23 C ATOM 341 O SER A 26 13.876 39.106 9.607 1.00 24.25 O ATOM 342 CB SER A 26 15.923 38.568 11.304 1.00 65.41 C ATOM 343 OG SER A 26 16.681 38.214 12.448 1.00 12.13 O ATOM 0 H SER A 26 16.691 36.644 9.827 1.00 41.23 H new ATOM 0 HA SER A 26 14.494 37.017 11.719 1.00 64.24 H new ATOM 0 HB2 SER A 26 16.594 38.850 10.493 1.00 65.41 H new ATOM 0 HB3 SER A 26 15.308 39.440 11.527 1.00 65.41 H new ATOM 0 HG SER A 26 17.244 38.971 12.714 1.00 12.13 H new ATOM 349 N ALA A 27 13.294 36.967 9.222 1.00 52.33 N ATOM 350 CA ALA A 27 12.284 37.307 8.227 1.00 31.01 C ATOM 351 C ALA A 27 10.898 37.389 8.858 1.00 40.32 C ATOM 352 O ALA A 27 10.726 37.097 10.041 1.00 52.32 O ATOM 353 CB ALA A 27 12.292 36.288 7.097 1.00 20.24 C ATOM 0 H ALA A 27 13.394 35.967 9.398 1.00 52.33 H new ATOM 0 HA ALA A 27 12.528 38.288 7.819 1.00 31.01 H new ATOM 0 HB1 ALA A 27 11.533 36.554 6.361 1.00 20.24 H new ATOM 0 HB2 ALA A 27 13.272 36.281 6.621 1.00 20.24 H new ATOM 0 HB3 ALA A 27 12.076 35.298 7.498 1.00 20.24 H new ATOM 359 N ALA A 28 9.913 37.790 8.061 1.00 71.45 N ATOM 360 CA ALA A 28 8.542 37.909 8.541 1.00 10.00 C ATOM 361 C ALA A 28 7.963 36.543 8.895 1.00 44.21 C ATOM 362 O ALA A 28 7.547 35.787 8.017 1.00 64.52 O ATOM 363 CB ALA A 28 7.675 38.597 7.497 1.00 0.32 C ATOM 0 H ALA A 28 10.039 38.038 7.080 1.00 71.45 H new ATOM 0 HA ALA A 28 8.552 38.516 9.446 1.00 10.00 H new ATOM 0 HB1 ALA A 28 6.654 38.679 7.869 1.00 0.32 H new ATOM 0 HB2 ALA A 28 8.069 39.593 7.296 1.00 0.32 H new ATOM 0 HB3 ALA A 28 7.680 38.012 6.577 1.00 0.32 H new ATOM 369 N THR A 29 7.940 36.232 10.187 1.00 0.33 N ATOM 370 CA THR A 29 7.414 34.957 10.657 1.00 22.22 C ATOM 371 C THR A 29 6.093 35.145 11.395 1.00 64.33 C ATOM 372 O THR A 29 6.054 35.726 12.480 1.00 72.45 O ATOM 373 CB THR A 29 8.413 34.247 11.590 1.00 64.42 C ATOM 374 OG1 THR A 29 9.560 35.077 11.803 1.00 42.20 O ATOM 375 CG2 THR A 29 8.849 32.913 11.001 1.00 1.14 C ATOM 0 H THR A 29 8.280 36.846 10.927 1.00 0.33 H new ATOM 0 HA THR A 29 7.249 34.339 9.774 1.00 22.22 H new ATOM 0 HB THR A 29 7.917 34.062 12.543 1.00 64.42 H new ATOM 0 HG1 THR A 29 10.189 34.619 12.398 1.00 42.20 H new ATOM 0 HG21 THR A 29 9.554 32.430 11.677 1.00 1.14 H new ATOM 0 HG22 THR A 29 7.978 32.272 10.867 1.00 1.14 H new ATOM 0 HG23 THR A 29 9.328 33.080 10.036 1.00 1.14 H new ATOM 383 N PHE A 30 5.013 34.649 10.800 1.00 43.21 N ATOM 384 CA PHE A 30 3.690 34.763 11.401 1.00 34.10 C ATOM 385 C PHE A 30 2.954 33.427 11.354 1.00 60.15 C ATOM 386 O PHE A 30 3.364 32.503 10.650 1.00 3.50 O ATOM 387 CB PHE A 30 2.870 35.835 10.681 1.00 54.33 C ATOM 388 CG PHE A 30 2.935 35.735 9.184 1.00 74.35 C ATOM 389 CD1 PHE A 30 3.992 36.294 8.484 1.00 72.33 C ATOM 390 CD2 PHE A 30 1.939 35.081 8.476 1.00 70.30 C ATOM 391 CE1 PHE A 30 4.054 36.203 7.106 1.00 15.20 C ATOM 392 CE2 PHE A 30 1.996 34.987 7.098 1.00 35.41 C ATOM 393 CZ PHE A 30 3.055 35.548 6.412 1.00 31.25 C ATOM 0 H PHE A 30 5.028 34.165 9.903 1.00 43.21 H new ATOM 0 HA PHE A 30 3.816 35.052 12.444 1.00 34.10 H new ATOM 0 HB2 PHE A 30 1.830 35.759 10.997 1.00 54.33 H new ATOM 0 HB3 PHE A 30 3.225 36.819 10.987 1.00 54.33 H new ATOM 0 HD1 PHE A 30 4.776 36.807 9.021 1.00 72.33 H new ATOM 0 HD2 PHE A 30 1.109 34.640 9.007 1.00 70.30 H new ATOM 0 HE1 PHE A 30 4.883 36.644 6.572 1.00 15.20 H new ATOM 0 HE2 PHE A 30 1.213 34.475 6.558 1.00 35.41 H new ATOM 0 HZ PHE A 30 3.102 35.475 5.336 1.00 31.25 H new ATOM 403 N LYS A 31 1.864 33.331 12.108 1.00 45.11 N ATOM 404 CA LYS A 31 1.070 32.110 12.153 1.00 35.42 C ATOM 405 C LYS A 31 -0.191 32.249 11.306 1.00 40.14 C ATOM 406 O LYS A 31 -0.989 33.165 11.509 1.00 43.32 O ATOM 407 CB LYS A 31 0.691 31.776 13.598 1.00 0.20 C ATOM 408 CG LYS A 31 -0.323 30.652 13.717 1.00 15.11 C ATOM 409 CD LYS A 31 -0.571 30.276 15.168 1.00 31.22 C ATOM 410 CE LYS A 31 -1.983 29.750 15.374 1.00 32.45 C ATOM 411 NZ LYS A 31 -3.006 30.815 15.184 1.00 44.41 N ATOM 0 H LYS A 31 1.511 34.085 12.697 1.00 45.11 H new ATOM 0 HA LYS A 31 1.674 31.299 11.745 1.00 35.42 H new ATOM 0 HB2 LYS A 31 1.592 31.501 14.147 1.00 0.20 H new ATOM 0 HB3 LYS A 31 0.288 32.670 14.075 1.00 0.20 H new ATOM 0 HG2 LYS A 31 -1.261 30.957 13.254 1.00 15.11 H new ATOM 0 HG3 LYS A 31 0.034 29.779 13.170 1.00 15.11 H new ATOM 0 HD2 LYS A 31 0.149 29.518 15.477 1.00 31.22 H new ATOM 0 HD3 LYS A 31 -0.410 31.147 15.803 1.00 31.22 H new ATOM 0 HE2 LYS A 31 -2.173 28.936 14.675 1.00 32.45 H new ATOM 0 HE3 LYS A 31 -2.073 29.335 16.378 1.00 32.45 H new ATOM 0 HZ1 LYS A 31 -3.871 30.563 15.704 1.00 44.41 H new ATOM 0 HZ2 LYS A 31 -2.637 31.719 15.543 1.00 44.41 H new ATOM 0 HZ3 LYS A 31 -3.226 30.909 14.172 1.00 44.41 H new ATOM 425 N CYS A 32 -0.365 31.335 10.357 1.00 3.43 N ATOM 426 CA CYS A 32 -1.529 31.356 9.479 1.00 13.53 C ATOM 427 C CYS A 32 -2.808 31.091 10.266 1.00 15.34 C ATOM 428 O CYS A 32 -2.931 30.097 10.983 1.00 52.44 O ATOM 429 CB CYS A 32 -1.375 30.317 8.368 1.00 11.11 C ATOM 430 SG CYS A 32 -2.558 30.504 7.013 1.00 21.23 S ATOM 0 H CYS A 32 0.286 30.570 10.176 1.00 3.43 H new ATOM 0 HA CYS A 32 -1.598 32.348 9.032 1.00 13.53 H new ATOM 0 HB2 CYS A 32 -0.364 30.379 7.965 1.00 11.11 H new ATOM 0 HB3 CYS A 32 -1.486 29.322 8.798 1.00 11.11 H new ATOM 0 HG CYS A 32 -2.966 29.331 6.628 1.00 21.23 H new ATOM 436 N PRO A 33 -3.785 32.001 10.133 1.00 2.44 N ATOM 437 CA PRO A 33 -5.072 31.888 10.826 1.00 50.44 C ATOM 438 C PRO A 33 -5.926 30.749 10.280 1.00 63.05 C ATOM 439 O PRO A 33 -6.987 30.441 10.822 1.00 52.12 O ATOM 440 CB PRO A 33 -5.742 33.237 10.551 1.00 2.24 C ATOM 441 CG PRO A 33 -5.123 33.717 9.284 1.00 73.43 C ATOM 442 CD PRO A 33 -3.707 33.211 9.297 1.00 73.44 C ATOM 0 HA PRO A 33 -4.946 31.667 11.886 1.00 50.44 H new ATOM 0 HB2 PRO A 33 -6.822 33.129 10.448 1.00 2.24 H new ATOM 0 HB3 PRO A 33 -5.568 33.939 11.367 1.00 2.24 H new ATOM 0 HG2 PRO A 33 -5.665 33.338 8.417 1.00 73.43 H new ATOM 0 HG3 PRO A 33 -5.148 34.805 9.225 1.00 73.43 H new ATOM 0 HD2 PRO A 33 -3.353 32.983 8.292 1.00 73.44 H new ATOM 0 HD3 PRO A 33 -3.021 33.947 9.718 1.00 73.44 H new ATOM 450 N ASP A 34 -5.455 30.127 9.204 1.00 35.53 N ATOM 451 CA ASP A 34 -6.175 29.019 8.586 1.00 55.43 C ATOM 452 C ASP A 34 -5.727 27.684 9.172 1.00 11.40 C ATOM 453 O ASP A 34 -6.548 26.891 9.634 1.00 11.23 O ATOM 454 CB ASP A 34 -5.958 29.024 7.072 1.00 53.43 C ATOM 455 CG ASP A 34 -7.132 28.431 6.317 1.00 45.34 C ATOM 456 OD1 ASP A 34 -7.999 27.807 6.963 1.00 53.50 O ATOM 457 OD2 ASP A 34 -7.182 28.592 5.079 1.00 34.24 O ATOM 0 H ASP A 34 -4.579 30.371 8.742 1.00 35.53 H new ATOM 0 HA ASP A 34 -7.237 29.148 8.794 1.00 55.43 H new ATOM 0 HB2 ASP A 34 -5.792 30.047 6.735 1.00 53.43 H new ATOM 0 HB3 ASP A 34 -5.055 28.460 6.835 1.00 53.43 H new ATOM 462 N CYS A 35 -4.421 27.443 9.149 1.00 72.33 N ATOM 463 CA CYS A 35 -3.864 26.202 9.676 1.00 5.53 C ATOM 464 C CYS A 35 -3.035 26.469 10.929 1.00 65.54 C ATOM 465 O CYS A 35 -3.143 25.750 11.922 1.00 51.44 O ATOM 466 CB CYS A 35 -3.002 25.515 8.616 1.00 30.33 C ATOM 467 SG CYS A 35 -1.831 26.616 7.788 1.00 30.15 S ATOM 0 H CYS A 35 -3.728 28.090 8.772 1.00 72.33 H new ATOM 0 HA CYS A 35 -4.691 25.544 9.942 1.00 5.53 H new ATOM 0 HB2 CYS A 35 -2.449 24.701 9.085 1.00 30.33 H new ATOM 0 HB3 CYS A 35 -3.655 25.067 7.867 1.00 30.33 H new ATOM 0 HG CYS A 35 -2.317 26.982 6.639 1.00 30.15 H new ATOM 473 N GLY A 36 -2.204 27.506 10.873 1.00 32.43 N ATOM 474 CA GLY A 36 -1.367 27.847 12.009 1.00 52.15 C ATOM 475 C GLY A 36 0.088 27.486 11.786 1.00 71.45 C ATOM 476 O GLY A 36 0.847 27.327 12.741 1.00 44.12 O ATOM 0 H GLY A 36 -2.096 28.115 10.062 1.00 32.43 H new ATOM 0 HA2 GLY A 36 -1.447 28.916 12.207 1.00 52.15 H new ATOM 0 HA3 GLY A 36 -1.735 27.330 12.895 1.00 52.15 H new ATOM 480 N GLN A 37 0.476 27.354 10.521 1.00 22.43 N ATOM 481 CA GLN A 37 1.850 27.006 10.177 1.00 73.11 C ATOM 482 C GLN A 37 2.739 28.245 10.168 1.00 60.12 C ATOM 483 O GLN A 37 2.267 29.357 9.933 1.00 20.20 O ATOM 484 CB GLN A 37 1.897 26.320 8.811 1.00 62.43 C ATOM 485 CG GLN A 37 1.081 25.039 8.745 1.00 62.43 C ATOM 486 CD GLN A 37 1.924 23.798 8.963 1.00 23.20 C ATOM 487 OE1 GLN A 37 3.114 23.778 8.646 1.00 71.35 O ATOM 488 NE2 GLN A 37 1.311 22.754 9.508 1.00 23.50 N ATOM 0 H GLN A 37 -0.141 27.483 9.719 1.00 22.43 H new ATOM 0 HA GLN A 37 2.225 26.318 10.935 1.00 73.11 H new ATOM 0 HB2 GLN A 37 1.532 27.013 8.053 1.00 62.43 H new ATOM 0 HB3 GLN A 37 2.934 26.094 8.563 1.00 62.43 H new ATOM 0 HG2 GLN A 37 0.293 25.075 9.498 1.00 62.43 H new ATOM 0 HG3 GLN A 37 0.591 24.975 7.774 1.00 62.43 H new ATOM 0 HE21 GLN A 37 0.323 22.814 9.755 1.00 23.50 H new ATOM 0 HE22 GLN A 37 1.828 21.891 9.679 1.00 23.50 H new ATOM 497 N GLU A 38 4.028 28.044 10.425 1.00 13.44 N ATOM 498 CA GLU A 38 4.982 29.147 10.448 1.00 60.32 C ATOM 499 C GLU A 38 5.326 29.597 9.031 1.00 5.00 C ATOM 500 O GLU A 38 5.949 28.858 8.268 1.00 74.23 O ATOM 501 CB GLU A 38 6.256 28.733 11.187 1.00 21.50 C ATOM 502 CG GLU A 38 6.351 29.291 12.597 1.00 74.10 C ATOM 503 CD GLU A 38 5.867 28.309 13.647 1.00 52.52 C ATOM 504 OE1 GLU A 38 4.637 28.119 13.758 1.00 5.33 O ATOM 505 OE2 GLU A 38 6.717 27.732 14.356 1.00 15.25 O ATOM 0 H GLU A 38 4.435 27.129 10.620 1.00 13.44 H new ATOM 0 HA GLU A 38 4.521 29.983 10.975 1.00 60.32 H new ATOM 0 HB2 GLU A 38 6.302 27.645 11.232 1.00 21.50 H new ATOM 0 HB3 GLU A 38 7.122 29.065 10.615 1.00 21.50 H new ATOM 0 HG2 GLU A 38 7.386 29.562 12.808 1.00 74.10 H new ATOM 0 HG3 GLU A 38 5.762 30.206 12.662 1.00 74.10 H new ATOM 512 N ILE A 39 4.917 30.813 8.687 1.00 0.43 N ATOM 513 CA ILE A 39 5.182 31.363 7.363 1.00 24.54 C ATOM 514 C ILE A 39 6.315 32.382 7.408 1.00 0.52 C ATOM 515 O ILE A 39 6.172 33.460 7.986 1.00 35.22 O ATOM 516 CB ILE A 39 3.928 32.031 6.769 1.00 23.53 C ATOM 517 CG1 ILE A 39 2.711 31.118 6.935 1.00 41.34 C ATOM 518 CG2 ILE A 39 4.151 32.365 5.302 1.00 61.21 C ATOM 519 CD1 ILE A 39 1.438 31.700 6.361 1.00 31.21 C ATOM 0 H ILE A 39 4.400 31.437 9.307 1.00 0.43 H new ATOM 0 HA ILE A 39 5.473 30.527 6.727 1.00 24.54 H new ATOM 0 HB ILE A 39 3.738 32.959 7.308 1.00 23.53 H new ATOM 0 HG12 ILE A 39 2.915 30.163 6.452 1.00 41.34 H new ATOM 0 HG13 ILE A 39 2.562 30.913 7.995 1.00 41.34 H new ATOM 0 HG21 ILE A 39 3.256 32.837 4.896 1.00 61.21 H new ATOM 0 HG22 ILE A 39 4.995 33.048 5.209 1.00 61.21 H new ATOM 0 HG23 ILE A 39 4.362 31.450 4.748 1.00 61.21 H new ATOM 0 HD11 ILE A 39 0.617 31.000 6.514 1.00 31.21 H new ATOM 0 HD12 ILE A 39 1.210 32.641 6.861 1.00 31.21 H new ATOM 0 HD13 ILE A 39 1.569 31.879 5.294 1.00 31.21 H new ATOM 531 N SER A 40 7.441 32.036 6.793 1.00 71.14 N ATOM 532 CA SER A 40 8.600 32.920 6.764 1.00 52.44 C ATOM 533 C SER A 40 8.815 33.488 5.364 1.00 62.12 C ATOM 534 O SER A 40 9.033 32.744 4.407 1.00 0.13 O ATOM 535 CB SER A 40 9.852 32.170 7.220 1.00 24.11 C ATOM 536 OG SER A 40 10.138 31.083 6.357 1.00 23.33 O ATOM 0 H SER A 40 7.575 31.149 6.308 1.00 71.14 H new ATOM 0 HA SER A 40 8.412 33.747 7.448 1.00 52.44 H new ATOM 0 HB2 SER A 40 10.701 32.853 7.243 1.00 24.11 H new ATOM 0 HB3 SER A 40 9.710 31.804 8.237 1.00 24.11 H new ATOM 0 HG SER A 40 9.729 31.244 5.481 1.00 23.33 H new ATOM 542 N ARG A 41 8.752 34.811 5.252 1.00 23.34 N ATOM 543 CA ARG A 41 8.939 35.479 3.970 1.00 11.23 C ATOM 544 C ARG A 41 10.138 36.422 4.018 1.00 13.11 C ATOM 545 O ARG A 41 10.402 37.054 5.042 1.00 43.25 O ATOM 546 CB ARG A 41 7.679 36.258 3.589 1.00 53.10 C ATOM 547 CG ARG A 41 6.505 35.370 3.209 1.00 23.11 C ATOM 548 CD ARG A 41 5.213 35.850 3.851 1.00 72.32 C ATOM 549 NE ARG A 41 4.356 36.551 2.898 1.00 20.50 N ATOM 550 CZ ARG A 41 4.473 37.844 2.618 1.00 71.34 C ATOM 551 NH1 ARG A 41 5.406 38.573 3.214 1.00 70.04 N ATOM 552 NH2 ARG A 41 3.655 38.410 1.739 1.00 65.31 N ATOM 0 H ARG A 41 8.573 35.441 6.034 1.00 23.34 H new ATOM 0 HA ARG A 41 9.129 34.716 3.215 1.00 11.23 H new ATOM 0 HB2 ARG A 41 7.388 36.893 4.426 1.00 53.10 H new ATOM 0 HB3 ARG A 41 7.909 36.919 2.753 1.00 53.10 H new ATOM 0 HG2 ARG A 41 6.392 35.359 2.125 1.00 23.11 H new ATOM 0 HG3 ARG A 41 6.708 34.345 3.519 1.00 23.11 H new ATOM 0 HD2 ARG A 41 4.674 34.997 4.264 1.00 72.32 H new ATOM 0 HD3 ARG A 41 5.447 36.513 4.684 1.00 72.32 H new ATOM 0 HE ARG A 41 3.628 36.018 2.422 1.00 20.50 H new ATOM 0 HH11 ARG A 41 6.036 38.141 3.890 1.00 70.04 H new ATOM 0 HH12 ARG A 41 5.494 39.566 2.997 1.00 70.04 H new ATOM 0 HH21 ARG A 41 2.936 37.852 1.278 1.00 65.31 H new ATOM 0 HH22 ARG A 41 3.745 39.403 1.524 1.00 65.31 H new ATOM 566 N CYS A 42 10.859 36.511 2.906 1.00 34.20 N ATOM 567 CA CYS A 42 12.030 37.375 2.821 1.00 3.42 C ATOM 568 C CYS A 42 11.619 38.829 2.608 1.00 23.31 C ATOM 569 O CYS A 42 10.494 39.112 2.197 1.00 42.11 O ATOM 570 CB CYS A 42 12.945 36.919 1.684 1.00 42.42 C ATOM 571 SG CYS A 42 14.665 37.450 1.862 1.00 74.53 S ATOM 0 H CYS A 42 10.653 35.995 2.051 1.00 34.20 H new ATOM 0 HA CYS A 42 12.572 37.304 3.764 1.00 3.42 H new ATOM 0 HB2 CYS A 42 12.916 35.831 1.623 1.00 42.42 H new ATOM 0 HB3 CYS A 42 12.554 37.302 0.741 1.00 42.42 H new ATOM 0 HG CYS A 42 15.196 37.603 0.685 1.00 74.53 H new ATOM 577 N SER A 43 12.538 39.746 2.892 1.00 24.11 N ATOM 578 CA SER A 43 12.270 41.171 2.737 1.00 71.22 C ATOM 579 C SER A 43 11.695 41.468 1.355 1.00 20.21 C ATOM 580 O SER A 43 10.782 42.281 1.211 1.00 43.51 O ATOM 581 CB SER A 43 13.551 41.979 2.953 1.00 14.24 C ATOM 582 OG SER A 43 14.046 41.807 4.270 1.00 71.02 O ATOM 0 H SER A 43 13.475 39.528 3.231 1.00 24.11 H new ATOM 0 HA SER A 43 11.535 41.461 3.488 1.00 71.22 H new ATOM 0 HB2 SER A 43 14.307 41.667 2.233 1.00 14.24 H new ATOM 0 HB3 SER A 43 13.354 43.035 2.770 1.00 14.24 H new ATOM 0 HG SER A 43 14.866 42.332 4.382 1.00 71.02 H new ATOM 588 N LYS A 44 12.236 40.802 0.341 1.00 60.14 N ATOM 589 CA LYS A 44 11.778 40.991 -1.031 1.00 2.53 C ATOM 590 C LYS A 44 10.270 40.790 -1.134 1.00 32.55 C ATOM 591 O LYS A 44 9.597 41.456 -1.921 1.00 62.23 O ATOM 592 CB LYS A 44 12.499 40.021 -1.969 1.00 54.05 C ATOM 593 CG LYS A 44 13.993 40.270 -2.071 1.00 64.12 C ATOM 594 CD LYS A 44 14.299 41.485 -2.930 1.00 42.43 C ATOM 595 CE LYS A 44 15.796 41.739 -3.024 1.00 51.33 C ATOM 596 NZ LYS A 44 16.108 42.898 -3.907 1.00 34.25 N ATOM 0 H LYS A 44 12.993 40.126 0.443 1.00 60.14 H new ATOM 0 HA LYS A 44 12.011 42.014 -1.328 1.00 2.53 H new ATOM 0 HB2 LYS A 44 12.332 39.001 -1.622 1.00 54.05 H new ATOM 0 HB3 LYS A 44 12.058 40.095 -2.963 1.00 54.05 H new ATOM 0 HG2 LYS A 44 14.407 40.415 -1.073 1.00 64.12 H new ATOM 0 HG3 LYS A 44 14.481 39.392 -2.494 1.00 64.12 H new ATOM 0 HD2 LYS A 44 13.891 41.337 -3.930 1.00 42.43 H new ATOM 0 HD3 LYS A 44 13.806 42.362 -2.511 1.00 42.43 H new ATOM 0 HE2 LYS A 44 16.196 41.924 -2.027 1.00 51.33 H new ATOM 0 HE3 LYS A 44 16.292 40.847 -3.406 1.00 51.33 H new ATOM 0 HZ1 LYS A 44 17.138 43.038 -3.945 1.00 34.25 H new ATOM 0 HZ2 LYS A 44 15.749 42.711 -4.865 1.00 34.25 H new ATOM 0 HZ3 LYS A 44 15.656 43.755 -3.528 1.00 34.25 H new ATOM 610 N CYS A 45 9.745 39.869 -0.333 1.00 20.40 N ATOM 611 CA CYS A 45 8.315 39.580 -0.334 1.00 22.13 C ATOM 612 C CYS A 45 7.506 40.839 -0.040 1.00 61.01 C ATOM 613 O CYS A 45 6.331 40.931 -0.396 1.00 62.12 O ATOM 614 CB CYS A 45 7.992 38.499 0.698 1.00 34.25 C ATOM 615 SG CYS A 45 6.752 37.302 0.150 1.00 15.55 S ATOM 0 H CYS A 45 10.288 39.310 0.325 1.00 20.40 H new ATOM 0 HA CYS A 45 8.043 39.218 -1.326 1.00 22.13 H new ATOM 0 HB2 CYS A 45 8.909 37.966 0.950 1.00 34.25 H new ATOM 0 HB3 CYS A 45 7.640 38.978 1.612 1.00 34.25 H new ATOM 0 HG CYS A 45 7.331 36.169 -0.118 1.00 15.55 H new ATOM 621 N ARG A 46 8.142 41.806 0.613 1.00 63.02 N ATOM 622 CA ARG A 46 7.481 43.059 0.957 1.00 32.31 C ATOM 623 C ARG A 46 6.759 43.643 -0.254 1.00 3.33 C ATOM 624 O ARG A 46 5.691 44.241 -0.125 1.00 35.32 O ATOM 625 CB ARG A 46 8.499 44.067 1.494 1.00 54.05 C ATOM 626 CG ARG A 46 8.950 43.779 2.916 1.00 15.12 C ATOM 627 CD ARG A 46 10.029 44.751 3.366 1.00 41.01 C ATOM 628 NE ARG A 46 9.567 46.136 3.332 1.00 3.10 N ATOM 629 CZ ARG A 46 10.298 47.165 3.748 1.00 72.34 C ATOM 630 NH1 ARG A 46 11.518 46.965 4.226 1.00 42.23 N ATOM 631 NH2 ARG A 46 9.808 48.396 3.685 1.00 51.31 N ATOM 0 H ARG A 46 9.115 41.746 0.915 1.00 63.02 H new ATOM 0 HA ARG A 46 6.743 42.851 1.732 1.00 32.31 H new ATOM 0 HB2 ARG A 46 9.371 44.074 0.840 1.00 54.05 H new ATOM 0 HB3 ARG A 46 8.064 45.066 1.455 1.00 54.05 H new ATOM 0 HG2 ARG A 46 8.096 43.844 3.590 1.00 15.12 H new ATOM 0 HG3 ARG A 46 9.329 42.759 2.979 1.00 15.12 H new ATOM 0 HD2 ARG A 46 10.345 44.499 4.378 1.00 41.01 H new ATOM 0 HD3 ARG A 46 10.903 44.645 2.724 1.00 41.01 H new ATOM 0 HE ARG A 46 8.632 46.324 2.969 1.00 3.10 H new ATOM 0 HH11 ARG A 46 11.898 46.020 4.275 1.00 42.23 H new ATOM 0 HH12 ARG A 46 12.077 47.756 4.545 1.00 42.23 H new ATOM 0 HH21 ARG A 46 8.870 48.553 3.317 1.00 51.31 H new ATOM 0 HH22 ARG A 46 10.369 49.185 4.004 1.00 51.31 H new ATOM 645 N LYS A 47 7.351 43.467 -1.430 1.00 42.43 N ATOM 646 CA LYS A 47 6.766 43.976 -2.665 1.00 62.02 C ATOM 647 C LYS A 47 5.618 43.086 -3.130 1.00 64.45 C ATOM 648 O LYS A 47 4.621 43.572 -3.662 1.00 33.00 O ATOM 649 CB LYS A 47 7.832 44.066 -3.760 1.00 21.44 C ATOM 650 CG LYS A 47 7.433 44.952 -4.927 1.00 34.04 C ATOM 651 CD LYS A 47 7.607 46.424 -4.594 1.00 13.34 C ATOM 652 CE LYS A 47 9.048 46.872 -4.781 1.00 63.50 C ATOM 653 NZ LYS A 47 9.407 47.000 -6.221 1.00 34.33 N ATOM 0 H LYS A 47 8.236 42.975 -1.554 1.00 42.43 H new ATOM 0 HA LYS A 47 6.373 44.973 -2.467 1.00 62.02 H new ATOM 0 HB2 LYS A 47 8.756 44.447 -3.325 1.00 21.44 H new ATOM 0 HB3 LYS A 47 8.044 43.064 -4.132 1.00 21.44 H new ATOM 0 HG2 LYS A 47 8.037 44.701 -5.799 1.00 34.04 H new ATOM 0 HG3 LYS A 47 6.394 44.759 -5.193 1.00 34.04 H new ATOM 0 HD2 LYS A 47 6.954 47.021 -5.230 1.00 13.34 H new ATOM 0 HD3 LYS A 47 7.300 46.604 -3.564 1.00 13.34 H new ATOM 0 HE2 LYS A 47 9.198 47.830 -4.283 1.00 63.50 H new ATOM 0 HE3 LYS A 47 9.716 46.156 -4.303 1.00 63.50 H new ATOM 0 HZ1 LYS A 47 10.309 47.511 -6.310 1.00 34.33 H new ATOM 0 HZ2 LYS A 47 9.503 46.053 -6.640 1.00 34.33 H new ATOM 0 HZ3 LYS A 47 8.661 47.526 -6.719 1.00 34.33 H new ATOM 667 N GLN A 48 5.767 41.781 -2.925 1.00 71.25 N ATOM 668 CA GLN A 48 4.741 40.824 -3.324 1.00 25.22 C ATOM 669 C GLN A 48 3.632 40.749 -2.280 1.00 22.41 C ATOM 670 O GLN A 48 2.671 39.995 -2.434 1.00 64.21 O ATOM 671 CB GLN A 48 5.359 39.439 -3.530 1.00 54.52 C ATOM 672 CG GLN A 48 5.900 39.218 -4.933 1.00 73.34 C ATOM 673 CD GLN A 48 7.279 39.816 -5.128 1.00 52.13 C ATOM 674 OE1 GLN A 48 7.429 40.868 -5.750 1.00 4.42 O ATOM 675 NE2 GLN A 48 8.295 39.147 -4.597 1.00 3.23 N ATOM 0 H GLN A 48 6.587 41.363 -2.486 1.00 71.25 H new ATOM 0 HA GLN A 48 4.307 41.164 -4.264 1.00 25.22 H new ATOM 0 HB2 GLN A 48 6.167 39.300 -2.812 1.00 54.52 H new ATOM 0 HB3 GLN A 48 4.608 38.679 -3.315 1.00 54.52 H new ATOM 0 HG2 GLN A 48 5.940 38.148 -5.139 1.00 73.34 H new ATOM 0 HG3 GLN A 48 5.213 39.656 -5.657 1.00 73.34 H new ATOM 0 HE21 GLN A 48 8.124 38.279 -4.089 1.00 3.23 H new ATOM 0 HE22 GLN A 48 9.246 39.501 -4.697 1.00 3.23 H new ATOM 684 N SER A 49 3.772 41.535 -1.217 1.00 61.41 N ATOM 685 CA SER A 49 2.784 41.554 -0.145 1.00 73.12 C ATOM 686 C SER A 49 1.391 41.847 -0.695 1.00 61.45 C ATOM 687 O SER A 49 0.385 41.436 -0.118 1.00 41.44 O ATOM 688 CB SER A 49 3.160 42.601 0.905 1.00 33.32 C ATOM 689 OG SER A 49 2.074 42.860 1.778 1.00 0.21 O ATOM 0 H SER A 49 4.560 42.167 -1.075 1.00 61.41 H new ATOM 0 HA SER A 49 2.772 40.569 0.322 1.00 73.12 H new ATOM 0 HB2 SER A 49 4.018 42.252 1.480 1.00 33.32 H new ATOM 0 HB3 SER A 49 3.462 43.524 0.411 1.00 33.32 H new ATOM 0 HG SER A 49 2.340 43.531 2.441 1.00 0.21 H new ATOM 695 N ASN A 50 1.342 42.559 -1.816 1.00 44.42 N ATOM 696 CA ASN A 50 0.074 42.908 -2.446 1.00 11.45 C ATOM 697 C ASN A 50 -0.797 41.670 -2.637 1.00 40.52 C ATOM 698 O ASN A 50 -2.026 41.751 -2.604 1.00 43.01 O ATOM 699 CB ASN A 50 0.320 43.587 -3.795 1.00 33.23 C ATOM 700 CG ASN A 50 -0.966 44.050 -4.452 1.00 32.22 C ATOM 701 OD1 ASN A 50 -1.566 45.042 -4.038 1.00 4.33 O ATOM 702 ND2 ASN A 50 -1.396 43.331 -5.482 1.00 34.51 N ATOM 0 H ASN A 50 2.166 42.906 -2.307 1.00 44.42 H new ATOM 0 HA ASN A 50 -0.451 43.602 -1.789 1.00 11.45 H new ATOM 0 HB2 ASN A 50 0.981 44.442 -3.653 1.00 33.23 H new ATOM 0 HB3 ASN A 50 0.835 42.893 -4.459 1.00 33.23 H new ATOM 0 HD21 ASN A 50 -2.256 43.594 -5.964 1.00 34.51 H new ATOM 0 HD22 ASN A 50 -0.867 42.516 -5.791 1.00 34.51 H new ATOM 709 N LEU A 51 -0.153 40.526 -2.837 1.00 42.12 N ATOM 710 CA LEU A 51 -0.868 39.270 -3.034 1.00 21.24 C ATOM 711 C LEU A 51 -0.009 38.082 -2.612 1.00 5.34 C ATOM 712 O LEU A 51 1.029 37.808 -3.215 1.00 50.23 O ATOM 713 CB LEU A 51 -1.282 39.119 -4.499 1.00 3.45 C ATOM 714 CG LEU A 51 -2.582 38.356 -4.754 1.00 22.12 C ATOM 715 CD1 LEU A 51 -3.754 39.060 -4.088 1.00 42.21 C ATOM 716 CD2 LEU A 51 -2.827 38.205 -6.248 1.00 21.30 C ATOM 0 H LEU A 51 0.863 40.442 -2.867 1.00 42.12 H new ATOM 0 HA LEU A 51 -1.762 39.289 -2.410 1.00 21.24 H new ATOM 0 HB2 LEU A 51 -1.377 40.114 -4.933 1.00 3.45 H new ATOM 0 HB3 LEU A 51 -0.477 38.614 -5.033 1.00 3.45 H new ATOM 0 HG LEU A 51 -2.488 37.361 -4.319 1.00 22.12 H new ATOM 0 HD11 LEU A 51 -4.671 38.502 -4.281 1.00 42.21 H new ATOM 0 HD12 LEU A 51 -3.582 39.115 -3.013 1.00 42.21 H new ATOM 0 HD13 LEU A 51 -3.851 40.068 -4.492 1.00 42.21 H new ATOM 0 HD21 LEU A 51 -3.757 37.660 -6.411 1.00 21.30 H new ATOM 0 HD22 LEU A 51 -2.900 39.191 -6.706 1.00 21.30 H new ATOM 0 HD23 LEU A 51 -2.000 37.656 -6.699 1.00 21.30 H new ATOM 728 N TYR A 52 -0.448 37.380 -1.573 1.00 51.14 N ATOM 729 CA TYR A 52 0.281 36.222 -1.070 1.00 72.34 C ATOM 730 C TYR A 52 -0.635 35.006 -0.965 1.00 65.30 C ATOM 731 O TYR A 52 -1.845 35.109 -1.160 1.00 32.54 O ATOM 732 CB TYR A 52 0.894 36.533 0.296 1.00 33.41 C ATOM 733 CG TYR A 52 -0.105 36.492 1.431 1.00 65.30 C ATOM 734 CD1 TYR A 52 -1.137 37.418 1.508 1.00 73.12 C ATOM 735 CD2 TYR A 52 -0.015 35.526 2.426 1.00 34.00 C ATOM 736 CE1 TYR A 52 -2.051 37.385 2.543 1.00 21.34 C ATOM 737 CE2 TYR A 52 -0.926 35.484 3.465 1.00 45.25 C ATOM 738 CZ TYR A 52 -1.941 36.416 3.519 1.00 31.11 C ATOM 739 OH TYR A 52 -2.850 36.379 4.551 1.00 31.44 O ATOM 0 H TYR A 52 -1.305 37.593 -1.063 1.00 51.14 H new ATOM 0 HA TYR A 52 1.080 35.993 -1.775 1.00 72.34 H new ATOM 0 HB2 TYR A 52 1.691 35.818 0.499 1.00 33.41 H new ATOM 0 HB3 TYR A 52 1.353 37.521 0.263 1.00 33.41 H new ATOM 0 HD1 TYR A 52 -1.226 38.177 0.745 1.00 73.12 H new ATOM 0 HD2 TYR A 52 0.780 34.796 2.387 1.00 34.00 H new ATOM 0 HE1 TYR A 52 -2.847 38.113 2.588 1.00 21.34 H new ATOM 0 HE2 TYR A 52 -0.843 34.726 4.230 1.00 45.25 H new ATOM 0 HH TYR A 52 -2.633 35.636 5.152 1.00 31.44 H new ATOM 749 N GLU A 53 -0.046 33.855 -0.655 1.00 24.01 N ATOM 750 CA GLU A 53 -0.808 32.619 -0.524 1.00 24.35 C ATOM 751 C GLU A 53 -0.055 31.604 0.332 1.00 10.04 C ATOM 752 O GLU A 53 1.067 31.214 0.008 1.00 24.24 O ATOM 753 CB GLU A 53 -1.098 32.023 -1.903 1.00 2.41 C ATOM 754 CG GLU A 53 -1.776 30.665 -1.849 1.00 63.40 C ATOM 755 CD GLU A 53 -1.883 30.012 -3.213 1.00 73.24 C ATOM 756 OE1 GLU A 53 -1.229 30.502 -4.158 1.00 74.20 O ATOM 757 OE2 GLU A 53 -2.621 29.012 -3.337 1.00 30.01 O ATOM 0 H GLU A 53 0.955 33.753 -0.490 1.00 24.01 H new ATOM 0 HA GLU A 53 -1.752 32.855 -0.033 1.00 24.35 H new ATOM 0 HB2 GLU A 53 -1.730 32.713 -2.462 1.00 2.41 H new ATOM 0 HB3 GLU A 53 -0.162 31.931 -2.454 1.00 2.41 H new ATOM 0 HG2 GLU A 53 -1.217 30.011 -1.180 1.00 63.40 H new ATOM 0 HG3 GLU A 53 -2.774 30.778 -1.425 1.00 63.40 H new ATOM 764 N CYS A 54 -0.680 31.182 1.426 1.00 73.14 N ATOM 765 CA CYS A 54 -0.070 30.214 2.330 1.00 60.42 C ATOM 766 C CYS A 54 0.259 28.917 1.597 1.00 42.34 C ATOM 767 O CYS A 54 -0.625 28.169 1.181 1.00 73.41 O ATOM 768 CB CYS A 54 -1.003 29.925 3.507 1.00 41.22 C ATOM 769 SG CYS A 54 -0.286 28.848 4.770 1.00 75.11 S ATOM 0 H CYS A 54 -1.609 31.495 1.708 1.00 73.14 H new ATOM 0 HA CYS A 54 0.858 30.643 2.708 1.00 60.42 H new ATOM 0 HB2 CYS A 54 -1.290 30.869 3.970 1.00 41.22 H new ATOM 0 HB3 CYS A 54 -1.916 29.465 3.129 1.00 41.22 H new ATOM 0 HG CYS A 54 -0.861 29.077 5.913 1.00 75.11 H new ATOM 775 N PRO A 55 1.562 28.645 1.432 1.00 42.14 N ATOM 776 CA PRO A 55 2.038 27.440 0.747 1.00 65.41 C ATOM 777 C PRO A 55 1.775 26.173 1.554 1.00 64.55 C ATOM 778 O PRO A 55 1.951 25.060 1.055 1.00 12.53 O ATOM 779 CB PRO A 55 3.543 27.682 0.608 1.00 64.03 C ATOM 780 CG PRO A 55 3.880 28.619 1.716 1.00 64.12 C ATOM 781 CD PRO A 55 2.671 29.493 1.901 1.00 32.24 C ATOM 0 HA PRO A 55 1.528 27.283 -0.203 1.00 65.41 H new ATOM 0 HB2 PRO A 55 4.103 26.751 0.693 1.00 64.03 H new ATOM 0 HB3 PRO A 55 3.787 28.113 -0.363 1.00 64.03 H new ATOM 0 HG2 PRO A 55 4.111 28.074 2.631 1.00 64.12 H new ATOM 0 HG3 PRO A 55 4.759 29.215 1.469 1.00 64.12 H new ATOM 0 HD2 PRO A 55 2.541 29.784 2.943 1.00 32.24 H new ATOM 0 HD3 PRO A 55 2.747 30.412 1.320 1.00 32.24 H new ATOM 789 N ASP A 56 1.353 26.348 2.801 1.00 64.12 N ATOM 790 CA ASP A 56 1.064 25.218 3.676 1.00 24.13 C ATOM 791 C ASP A 56 -0.331 24.664 3.406 1.00 12.42 C ATOM 792 O ASP A 56 -0.497 23.472 3.145 1.00 11.22 O ATOM 793 CB ASP A 56 1.186 25.637 5.142 1.00 14.02 C ATOM 794 CG ASP A 56 2.251 24.852 5.883 1.00 55.24 C ATOM 795 OD1 ASP A 56 3.312 25.435 6.188 1.00 71.15 O ATOM 796 OD2 ASP A 56 2.023 23.655 6.156 1.00 20.14 O ATOM 0 H ASP A 56 1.203 27.262 3.229 1.00 64.12 H new ATOM 0 HA ASP A 56 1.792 24.434 3.469 1.00 24.13 H new ATOM 0 HB2 ASP A 56 1.420 26.700 5.194 1.00 14.02 H new ATOM 0 HB3 ASP A 56 0.225 25.497 5.638 1.00 14.02 H new ATOM 801 N CYS A 57 -1.331 25.537 3.472 1.00 62.31 N ATOM 802 CA CYS A 57 -2.713 25.135 3.236 1.00 31.23 C ATOM 803 C CYS A 57 -3.251 25.763 1.955 1.00 13.52 C ATOM 804 O CYS A 57 -4.461 25.904 1.781 1.00 10.01 O ATOM 805 CB CYS A 57 -3.591 25.534 4.423 1.00 54.12 C ATOM 806 SG CYS A 57 -3.616 27.311 4.758 1.00 22.33 S ATOM 0 H CYS A 57 -1.210 26.527 3.687 1.00 62.31 H new ATOM 0 HA CYS A 57 -2.737 24.051 3.124 1.00 31.23 H new ATOM 0 HB2 CYS A 57 -4.610 25.196 4.237 1.00 54.12 H new ATOM 0 HB3 CYS A 57 -3.239 25.012 5.313 1.00 54.12 H new ATOM 0 HG CYS A 57 -2.402 27.776 4.724 1.00 22.33 H new ATOM 812 N GLY A 58 -2.343 26.142 1.061 1.00 71.03 N ATOM 813 CA GLY A 58 -2.746 26.753 -0.192 1.00 42.23 C ATOM 814 C GLY A 58 -3.828 27.799 -0.006 1.00 64.42 C ATOM 815 O GLY A 58 -4.776 27.867 -0.788 1.00 34.31 O ATOM 0 H GLY A 58 -1.336 26.037 1.182 1.00 71.03 H new ATOM 0 HA2 GLY A 58 -1.878 27.213 -0.664 1.00 42.23 H new ATOM 0 HA3 GLY A 58 -3.106 25.980 -0.871 1.00 42.23 H new ATOM 819 N PHE A 59 -3.687 28.615 1.033 1.00 61.11 N ATOM 820 CA PHE A 59 -4.662 29.660 1.321 1.00 4.52 C ATOM 821 C PHE A 59 -4.258 30.977 0.664 1.00 64.11 C ATOM 822 O PHE A 59 -3.350 31.663 1.132 1.00 42.51 O ATOM 823 CB PHE A 59 -4.802 29.854 2.833 1.00 63.14 C ATOM 824 CG PHE A 59 -5.616 31.058 3.210 1.00 54.12 C ATOM 825 CD1 PHE A 59 -6.825 31.317 2.584 1.00 32.22 C ATOM 826 CD2 PHE A 59 -5.173 31.932 4.190 1.00 61.42 C ATOM 827 CE1 PHE A 59 -7.578 32.424 2.929 1.00 24.13 C ATOM 828 CE2 PHE A 59 -5.921 33.040 4.539 1.00 31.23 C ATOM 829 CZ PHE A 59 -7.124 33.287 3.907 1.00 32.04 C ATOM 0 H PHE A 59 -2.907 28.573 1.689 1.00 61.11 H new ATOM 0 HA PHE A 59 -5.623 29.349 0.911 1.00 4.52 H new ATOM 0 HB2 PHE A 59 -5.262 28.965 3.264 1.00 63.14 H new ATOM 0 HB3 PHE A 59 -3.809 29.944 3.273 1.00 63.14 H new ATOM 0 HD1 PHE A 59 -7.183 30.646 1.817 1.00 32.22 H new ATOM 0 HD2 PHE A 59 -4.232 31.745 4.687 1.00 61.42 H new ATOM 0 HE1 PHE A 59 -8.519 32.613 2.435 1.00 24.13 H new ATOM 0 HE2 PHE A 59 -5.565 33.713 5.306 1.00 31.23 H new ATOM 0 HZ PHE A 59 -7.709 34.154 4.177 1.00 32.04 H new ATOM 839 N MET A 60 -4.938 31.321 -0.424 1.00 55.52 N ATOM 840 CA MET A 60 -4.651 32.556 -1.146 1.00 33.30 C ATOM 841 C MET A 60 -5.240 33.760 -0.419 1.00 13.41 C ATOM 842 O MET A 60 -6.411 33.758 -0.042 1.00 13.33 O ATOM 843 CB MET A 60 -5.209 32.481 -2.569 1.00 0.24 C ATOM 844 CG MET A 60 -4.699 31.287 -3.360 1.00 11.45 C ATOM 845 SD MET A 60 -5.957 30.582 -4.441 1.00 55.12 S ATOM 846 CE MET A 60 -6.832 29.519 -3.295 1.00 41.11 C ATOM 0 H MET A 60 -5.691 30.763 -0.826 1.00 55.52 H new ATOM 0 HA MET A 60 -3.569 32.677 -1.194 1.00 33.30 H new ATOM 0 HB2 MET A 60 -6.297 32.437 -2.522 1.00 0.24 H new ATOM 0 HB3 MET A 60 -4.950 33.396 -3.101 1.00 0.24 H new ATOM 0 HG2 MET A 60 -3.841 31.592 -3.959 1.00 11.45 H new ATOM 0 HG3 MET A 60 -4.349 30.521 -2.668 1.00 11.45 H new ATOM 0 HE1 MET A 60 -7.643 29.011 -3.817 1.00 41.11 H new ATOM 0 HE2 MET A 60 -6.144 28.779 -2.887 1.00 41.11 H new ATOM 0 HE3 MET A 60 -7.242 30.119 -2.483 1.00 41.11 H new ATOM 856 N GLY A 61 -4.420 34.789 -0.225 1.00 62.41 N ATOM 857 CA GLY A 61 -4.878 35.985 0.457 1.00 60.03 C ATOM 858 C GLY A 61 -4.265 37.248 -0.114 1.00 40.32 C ATOM 859 O GLY A 61 -3.357 37.203 -0.945 1.00 13.03 O ATOM 0 H GLY A 61 -3.446 34.815 -0.528 1.00 62.41 H new ATOM 0 HA2 GLY A 61 -5.964 36.047 0.385 1.00 60.03 H new ATOM 0 HA3 GLY A 61 -4.632 35.912 1.516 1.00 60.03 H new ATOM 863 N PRO A 62 -4.767 38.409 0.334 1.00 63.22 N ATOM 864 CA PRO A 62 -4.278 39.712 -0.126 1.00 0.34 C ATOM 865 C PRO A 62 -2.870 40.014 0.378 1.00 74.25 C ATOM 866 O PRO A 62 -1.988 40.378 -0.399 1.00 50.45 O ATOM 867 CB PRO A 62 -5.283 40.699 0.474 1.00 41.22 C ATOM 868 CG PRO A 62 -5.832 40.001 1.670 1.00 52.02 C ATOM 869 CD PRO A 62 -5.849 38.538 1.324 1.00 73.24 C ATOM 0 HA PRO A 62 -4.208 39.761 -1.213 1.00 0.34 H new ATOM 0 HB2 PRO A 62 -4.800 41.637 0.750 1.00 41.22 H new ATOM 0 HB3 PRO A 62 -6.071 40.943 -0.238 1.00 41.22 H new ATOM 0 HG2 PRO A 62 -5.214 40.187 2.548 1.00 52.02 H new ATOM 0 HG3 PRO A 62 -6.835 40.358 1.904 1.00 52.02 H new ATOM 0 HD2 PRO A 62 -5.668 37.916 2.200 1.00 73.24 H new ATOM 0 HD3 PRO A 62 -6.811 38.234 0.910 1.00 73.24 H new