USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=19 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 -150:sc= 0.166 USER MOD Set 1.2: A 35 CYS SG : rot -101:sc= 0.65 USER MOD Set 1.3: A 54 CYS SG : rot 151:sc= 0.831 USER MOD Set 1.4: A 57 CYS SG : rot -44:sc= 1.22 USER MOD Set 2.1: A 47 LYS NZ :NH3+ -152:sc= -0.0865 (180deg=-0.575) USER MOD Set 2.2: A 50 ASN : amide:sc= -0.219 X(o=-0.31,f=-0.29) USER MOD Single : A 13 HIS : no HD1:sc= -0.167 K(o=-0.17,f=-0.74) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 15 CYS SG : rot -170:sc= 0.00623 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0103 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -53:sc= 0.354 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= -0.136 (180deg=-1.3!) USER MOD Single : A 37 GLN : amide:sc= 0.039 X(o=0.039,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot -170:sc= -0.482 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00167) USER MOD Single : A 45 CYS SG : rot -85:sc= -1.07 USER MOD Single : A 48 GLN : amide:sc= -0.718 K(o=-0.72,f=-1.6) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 177:sc= 0 (180deg=-0.0153) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 13.128 26.776 5.655 1.00 72.23 N ATOM 163 CA HIS A 13 12.049 27.742 5.478 1.00 23.04 C ATOM 164 C HIS A 13 12.342 28.675 4.307 1.00 73.42 C ATOM 165 O HIS A 13 13.189 29.561 4.405 1.00 45.22 O ATOM 166 CB HIS A 13 11.852 28.557 6.757 1.00 31.30 C ATOM 167 CG HIS A 13 11.779 27.718 7.996 1.00 14.50 C ATOM 168 ND1 HIS A 13 12.079 28.203 9.251 1.00 1.25 N ATOM 169 CD2 HIS A 13 11.435 26.421 8.168 1.00 72.42 C ATOM 170 CE1 HIS A 13 11.925 27.239 10.142 1.00 51.43 C ATOM 171 NE2 HIS A 13 11.534 26.147 9.510 1.00 51.31 N ATOM 0 HA HIS A 13 11.133 27.192 5.261 1.00 23.04 H new ATOM 0 HB2 HIS A 13 12.674 29.266 6.856 1.00 31.30 H new ATOM 0 HB3 HIS A 13 10.936 29.141 6.669 1.00 31.30 H new ATOM 0 HD2 HIS A 13 11.138 25.729 7.394 1.00 72.42 H new ATOM 0 HE1 HIS A 13 12.091 27.329 11.205 1.00 51.43 H new ATOM 0 HE2 HIS A 13 11.338 25.247 9.948 1.00 51.31 H new ATOM 179 N GLN A 14 11.635 28.467 3.201 1.00 72.13 N ATOM 180 CA GLN A 14 11.820 29.289 2.011 1.00 64.45 C ATOM 181 C GLN A 14 10.785 30.407 1.954 1.00 10.03 C ATOM 182 O GLN A 14 9.814 30.406 2.713 1.00 45.44 O ATOM 183 CB GLN A 14 11.727 28.427 0.750 1.00 35.23 C ATOM 184 CG GLN A 14 13.067 27.884 0.283 1.00 24.45 C ATOM 185 CD GLN A 14 12.923 26.754 -0.717 1.00 20.42 C ATOM 186 OE1 GLN A 14 12.025 26.766 -1.559 1.00 32.40 O ATOM 187 NE2 GLN A 14 13.809 25.769 -0.630 1.00 24.33 N ATOM 0 H GLN A 14 10.929 27.737 3.104 1.00 72.13 H new ATOM 0 HA GLN A 14 12.811 29.739 2.063 1.00 64.45 H new ATOM 0 HB2 GLN A 14 11.053 27.592 0.940 1.00 35.23 H new ATOM 0 HB3 GLN A 14 11.285 29.018 -0.052 1.00 35.23 H new ATOM 0 HG2 GLN A 14 13.645 28.691 -0.168 1.00 24.45 H new ATOM 0 HG3 GLN A 14 13.632 27.531 1.146 1.00 24.45 H new ATOM 0 HE21 GLN A 14 14.537 25.800 0.084 1.00 24.33 H new ATOM 0 HE22 GLN A 14 13.761 24.982 -1.277 1.00 24.33 H new ATOM 196 N CYS A 15 10.998 31.359 1.053 1.00 61.25 N ATOM 197 CA CYS A 15 10.083 32.484 0.898 1.00 4.52 C ATOM 198 C CYS A 15 8.849 32.077 0.100 1.00 64.12 C ATOM 199 O CYS A 15 8.950 31.357 -0.894 1.00 13.01 O ATOM 200 CB CYS A 15 10.790 33.652 0.207 1.00 21.34 C ATOM 201 SG CYS A 15 9.890 35.217 0.297 1.00 53.11 S ATOM 0 H CYS A 15 11.796 31.374 0.418 1.00 61.25 H new ATOM 0 HA CYS A 15 9.763 32.798 1.891 1.00 4.52 H new ATOM 0 HB2 CYS A 15 11.774 33.785 0.657 1.00 21.34 H new ATOM 0 HB3 CYS A 15 10.950 33.397 -0.841 1.00 21.34 H new ATOM 0 HG CYS A 15 10.455 36.088 -0.485 1.00 53.11 H new ATOM 207 N VAL A 16 7.685 32.541 0.542 1.00 31.21 N ATOM 208 CA VAL A 16 6.431 32.224 -0.131 1.00 14.35 C ATOM 209 C VAL A 16 6.375 32.858 -1.516 1.00 13.42 C ATOM 210 O VAL A 16 5.704 32.352 -2.415 1.00 61.21 O ATOM 211 CB VAL A 16 5.218 32.702 0.690 1.00 73.31 C ATOM 212 CG1 VAL A 16 5.254 32.110 2.091 1.00 70.13 C ATOM 213 CG2 VAL A 16 5.177 34.221 0.745 1.00 2.41 C ATOM 0 H VAL A 16 7.584 33.138 1.363 1.00 31.21 H new ATOM 0 HA VAL A 16 6.390 31.139 -0.230 1.00 14.35 H new ATOM 0 HB VAL A 16 4.309 32.355 0.198 1.00 73.31 H new ATOM 0 HG11 VAL A 16 4.389 32.459 2.656 1.00 70.13 H new ATOM 0 HG12 VAL A 16 5.231 31.022 2.027 1.00 70.13 H new ATOM 0 HG13 VAL A 16 6.168 32.424 2.595 1.00 70.13 H new ATOM 0 HG21 VAL A 16 4.314 34.541 1.329 1.00 2.41 H new ATOM 0 HG22 VAL A 16 6.089 34.593 1.212 1.00 2.41 H new ATOM 0 HG23 VAL A 16 5.099 34.620 -0.266 1.00 2.41 H new ATOM 223 N SER A 17 7.084 33.970 -1.681 1.00 4.12 N ATOM 224 CA SER A 17 7.113 34.676 -2.956 1.00 43.32 C ATOM 225 C SER A 17 8.047 33.980 -3.942 1.00 32.12 C ATOM 226 O SER A 17 7.618 33.521 -5.001 1.00 62.12 O ATOM 227 CB SER A 17 7.559 36.125 -2.751 1.00 1.40 C ATOM 228 OG SER A 17 8.429 36.543 -3.789 1.00 11.23 O ATOM 0 H SER A 17 7.646 34.401 -0.947 1.00 4.12 H new ATOM 0 HA SER A 17 6.105 34.668 -3.370 1.00 43.32 H new ATOM 0 HB2 SER A 17 6.686 36.777 -2.720 1.00 1.40 H new ATOM 0 HB3 SER A 17 8.063 36.221 -1.789 1.00 1.40 H new ATOM 0 HG SER A 17 8.698 37.473 -3.636 1.00 11.23 H new ATOM 234 N CYS A 18 9.324 33.905 -3.585 1.00 2.50 N ATOM 235 CA CYS A 18 10.320 33.266 -4.437 1.00 61.15 C ATOM 236 C CYS A 18 10.824 31.971 -3.808 1.00 2.52 C ATOM 237 O CYS A 18 10.445 30.878 -4.224 1.00 61.33 O ATOM 238 CB CYS A 18 11.492 34.216 -4.688 1.00 64.44 C ATOM 239 SG CYS A 18 11.249 35.336 -6.087 1.00 32.43 S ATOM 0 H CYS A 18 9.694 34.279 -2.711 1.00 2.50 H new ATOM 0 HA CYS A 18 9.847 33.025 -5.389 1.00 61.15 H new ATOM 0 HB2 CYS A 18 11.665 34.807 -3.789 1.00 64.44 H new ATOM 0 HB3 CYS A 18 12.393 33.627 -4.860 1.00 64.44 H new ATOM 0 HG CYS A 18 12.292 36.100 -6.217 1.00 32.43 H new ATOM 245 N GLY A 19 11.683 32.104 -2.802 1.00 3.14 N ATOM 246 CA GLY A 19 12.227 30.937 -2.132 1.00 1.22 C ATOM 247 C GLY A 19 13.570 31.213 -1.485 1.00 42.05 C ATOM 248 O GLY A 19 14.462 30.364 -1.505 1.00 50.15 O ATOM 0 H GLY A 19 12.012 32.999 -2.439 1.00 3.14 H new ATOM 0 HA2 GLY A 19 11.524 30.598 -1.371 1.00 1.22 H new ATOM 0 HA3 GLY A 19 12.334 30.126 -2.852 1.00 1.22 H new ATOM 252 N ILE A 20 13.716 32.403 -0.912 1.00 71.14 N ATOM 253 CA ILE A 20 14.960 32.788 -0.258 1.00 63.22 C ATOM 254 C ILE A 20 15.312 31.820 0.867 1.00 42.24 C ATOM 255 O ILE A 20 14.432 31.307 1.556 1.00 52.40 O ATOM 256 CB ILE A 20 14.877 34.215 0.315 1.00 70.11 C ATOM 257 CG1 ILE A 20 14.566 35.218 -0.798 1.00 74.52 C ATOM 258 CG2 ILE A 20 16.177 34.581 1.016 1.00 35.33 C ATOM 259 CD1 ILE A 20 13.132 35.699 -0.794 1.00 34.10 C ATOM 0 H ILE A 20 12.988 33.117 -0.888 1.00 71.14 H new ATOM 0 HA ILE A 20 15.740 32.756 -1.019 1.00 63.22 H new ATOM 0 HB ILE A 20 14.070 34.250 1.046 1.00 70.11 H new ATOM 0 HG12 ILE A 20 15.229 36.077 -0.698 1.00 74.52 H new ATOM 0 HG13 ILE A 20 14.784 34.758 -1.762 1.00 74.52 H new ATOM 0 HG21 ILE A 20 16.103 35.592 1.416 1.00 35.33 H new ATOM 0 HG22 ILE A 20 16.360 33.881 1.831 1.00 35.33 H new ATOM 0 HG23 ILE A 20 17.001 34.532 0.304 1.00 35.33 H new ATOM 0 HD11 ILE A 20 12.983 36.407 -1.609 1.00 34.10 H new ATOM 0 HD12 ILE A 20 12.463 34.849 -0.925 1.00 34.10 H new ATOM 0 HD13 ILE A 20 12.915 36.188 0.156 1.00 34.10 H new ATOM 271 N ASN A 21 16.606 31.577 1.047 1.00 63.40 N ATOM 272 CA ASN A 21 17.076 30.671 2.090 1.00 55.14 C ATOM 273 C ASN A 21 17.016 31.341 3.459 1.00 35.21 C ATOM 274 O ASN A 21 18.044 31.554 4.103 1.00 74.34 O ATOM 275 CB ASN A 21 18.506 30.217 1.794 1.00 43.03 C ATOM 276 CG ASN A 21 18.650 29.628 0.404 1.00 42.24 C ATOM 277 OD1 ASN A 21 18.293 28.474 0.166 1.00 12.32 O ATOM 278 ND2 ASN A 21 19.176 30.421 -0.523 1.00 22.20 N ATOM 0 H ASN A 21 17.348 31.994 0.485 1.00 63.40 H new ATOM 0 HA ASN A 21 16.421 29.800 2.102 1.00 55.14 H new ATOM 0 HB2 ASN A 21 19.182 31.065 1.898 1.00 43.03 H new ATOM 0 HB3 ASN A 21 18.809 29.475 2.533 1.00 43.03 H new ATOM 0 HD21 ASN A 21 19.298 30.080 -1.477 1.00 22.20 H new ATOM 0 HD22 ASN A 21 19.458 31.371 -0.281 1.00 22.20 H new ATOM 285 N ILE A 22 15.805 31.670 3.898 1.00 24.32 N ATOM 286 CA ILE A 22 15.611 32.313 5.192 1.00 45.44 C ATOM 287 C ILE A 22 15.279 31.289 6.271 1.00 32.10 C ATOM 288 O ILE A 22 14.479 31.555 7.168 1.00 25.21 O ATOM 289 CB ILE A 22 14.488 33.365 5.134 1.00 11.11 C ATOM 290 CG1 ILE A 22 13.203 32.741 4.586 1.00 12.12 C ATOM 291 CG2 ILE A 22 14.914 34.549 4.280 1.00 42.44 C ATOM 292 CD1 ILE A 22 11.983 33.619 4.759 1.00 43.21 C ATOM 0 H ILE A 22 14.944 31.502 3.377 1.00 24.32 H new ATOM 0 HA ILE A 22 16.549 32.808 5.442 1.00 45.44 H new ATOM 0 HB ILE A 22 14.294 33.723 6.145 1.00 11.11 H new ATOM 0 HG12 ILE A 22 13.337 32.524 3.526 1.00 12.12 H new ATOM 0 HG13 ILE A 22 13.029 31.789 5.087 1.00 12.12 H new ATOM 0 HG21 ILE A 22 14.109 35.284 4.249 1.00 42.44 H new ATOM 0 HG22 ILE A 22 15.806 35.005 4.710 1.00 42.44 H new ATOM 0 HG23 ILE A 22 15.133 34.208 3.268 1.00 42.44 H new ATOM 0 HD11 ILE A 22 11.109 33.113 4.348 1.00 43.21 H new ATOM 0 HD12 ILE A 22 11.823 33.815 5.819 1.00 43.21 H new ATOM 0 HD13 ILE A 22 12.136 34.562 4.235 1.00 43.21 H new ATOM 304 N ALA A 23 15.899 30.117 6.178 1.00 2.34 N ATOM 305 CA ALA A 23 15.672 29.054 7.149 1.00 22.11 C ATOM 306 C ALA A 23 16.120 29.479 8.544 1.00 72.34 C ATOM 307 O ALA A 23 17.306 29.700 8.785 1.00 73.10 O ATOM 308 CB ALA A 23 16.398 27.786 6.723 1.00 42.50 C ATOM 0 H ALA A 23 16.562 29.880 5.440 1.00 2.34 H new ATOM 0 HA ALA A 23 14.601 28.852 7.186 1.00 22.11 H new ATOM 0 HB1 ALA A 23 16.220 27.000 7.457 1.00 42.50 H new ATOM 0 HB2 ALA A 23 16.027 27.464 5.750 1.00 42.50 H new ATOM 0 HB3 ALA A 23 17.468 27.984 6.656 1.00 42.50 H new ATOM 314 N GLY A 24 15.162 29.592 9.459 1.00 20.30 N ATOM 315 CA GLY A 24 15.478 29.991 10.818 1.00 61.20 C ATOM 316 C GLY A 24 15.952 31.428 10.905 1.00 51.01 C ATOM 317 O GLY A 24 16.566 31.827 11.894 1.00 51.32 O ATOM 0 H GLY A 24 14.173 29.414 9.283 1.00 20.30 H new ATOM 0 HA2 GLY A 24 14.596 29.864 11.445 1.00 61.20 H new ATOM 0 HA3 GLY A 24 16.250 29.332 11.217 1.00 61.20 H new ATOM 321 N MET A 25 15.668 32.207 9.866 1.00 33.12 N ATOM 322 CA MET A 25 16.070 33.608 9.830 1.00 52.23 C ATOM 323 C MET A 25 15.110 34.471 10.643 1.00 74.33 C ATOM 324 O MET A 25 14.113 33.978 11.170 1.00 34.22 O ATOM 325 CB MET A 25 16.124 34.108 8.385 1.00 71.02 C ATOM 326 CG MET A 25 17.486 33.934 7.732 1.00 33.31 C ATOM 327 SD MET A 25 18.745 35.002 8.456 1.00 53.52 S ATOM 328 CE MET A 25 19.839 35.232 7.056 1.00 12.34 C ATOM 0 H MET A 25 15.161 31.892 9.039 1.00 33.12 H new ATOM 0 HA MET A 25 17.063 33.686 10.272 1.00 52.23 H new ATOM 0 HB2 MET A 25 15.377 33.575 7.797 1.00 71.02 H new ATOM 0 HB3 MET A 25 15.852 35.163 8.364 1.00 71.02 H new ATOM 0 HG2 MET A 25 17.799 32.894 7.826 1.00 33.31 H new ATOM 0 HG3 MET A 25 17.403 34.147 6.666 1.00 33.31 H new ATOM 0 HE1 MET A 25 20.671 35.873 7.346 1.00 12.34 H new ATOM 0 HE2 MET A 25 20.222 34.265 6.731 1.00 12.34 H new ATOM 0 HE3 MET A 25 19.290 35.698 6.238 1.00 12.34 H new ATOM 338 N SER A 26 15.417 35.760 10.740 1.00 51.22 N ATOM 339 CA SER A 26 14.583 36.690 11.492 1.00 0.22 C ATOM 340 C SER A 26 13.689 37.497 10.556 1.00 14.31 C ATOM 341 O SER A 26 13.429 38.677 10.792 1.00 60.12 O ATOM 342 CB SER A 26 15.456 37.634 12.322 1.00 54.12 C ATOM 343 OG SER A 26 14.676 38.360 13.257 1.00 70.15 O ATOM 0 H SER A 26 16.237 36.184 10.307 1.00 51.22 H new ATOM 0 HA SER A 26 13.948 36.110 12.162 1.00 0.22 H new ATOM 0 HB2 SER A 26 16.219 37.060 12.848 1.00 54.12 H new ATOM 0 HB3 SER A 26 15.977 38.328 11.662 1.00 54.12 H new ATOM 0 HG SER A 26 13.936 38.802 12.792 1.00 70.15 H new ATOM 349 N ALA A 27 13.220 36.852 9.493 1.00 63.21 N ATOM 350 CA ALA A 27 12.353 37.508 8.522 1.00 65.53 C ATOM 351 C ALA A 27 10.907 37.528 9.003 1.00 74.11 C ATOM 352 O ALA A 27 10.617 37.168 10.144 1.00 51.25 O ATOM 353 CB ALA A 27 12.453 36.813 7.172 1.00 60.23 C ATOM 0 H ALA A 27 13.426 35.875 9.282 1.00 63.21 H new ATOM 0 HA ALA A 27 12.686 38.540 8.413 1.00 65.53 H new ATOM 0 HB1 ALA A 27 11.801 37.313 6.456 1.00 60.23 H new ATOM 0 HB2 ALA A 27 13.482 36.856 6.816 1.00 60.23 H new ATOM 0 HB3 ALA A 27 12.148 35.772 7.275 1.00 60.23 H new ATOM 359 N ALA A 28 10.002 37.952 8.126 1.00 22.42 N ATOM 360 CA ALA A 28 8.585 38.018 8.462 1.00 63.53 C ATOM 361 C ALA A 28 7.985 36.621 8.585 1.00 53.25 C ATOM 362 O ALA A 28 8.057 35.818 7.653 1.00 14.43 O ATOM 363 CB ALA A 28 7.833 38.828 7.417 1.00 74.12 C ATOM 0 H ALA A 28 10.225 38.255 7.178 1.00 22.42 H new ATOM 0 HA ALA A 28 8.488 38.513 9.428 1.00 63.53 H new ATOM 0 HB1 ALA A 28 6.776 38.869 7.680 1.00 74.12 H new ATOM 0 HB2 ALA A 28 8.238 39.839 7.380 1.00 74.12 H new ATOM 0 HB3 ALA A 28 7.946 38.356 6.441 1.00 74.12 H new ATOM 369 N THR A 29 7.392 36.336 9.740 1.00 2.31 N ATOM 370 CA THR A 29 6.781 35.036 9.985 1.00 12.34 C ATOM 371 C THR A 29 5.346 35.187 10.476 1.00 14.54 C ATOM 372 O THR A 29 5.061 36.007 11.350 1.00 52.44 O ATOM 373 CB THR A 29 7.583 34.225 11.020 1.00 34.33 C ATOM 374 OG1 THR A 29 8.732 34.967 11.441 1.00 45.20 O ATOM 375 CG2 THR A 29 8.020 32.889 10.439 1.00 22.31 C ATOM 0 H THR A 29 7.322 36.989 10.521 1.00 2.31 H new ATOM 0 HA THR A 29 6.783 34.502 9.035 1.00 12.34 H new ATOM 0 HB THR A 29 6.939 34.037 11.879 1.00 34.33 H new ATOM 0 HG1 THR A 29 9.235 34.445 12.100 1.00 45.20 H new ATOM 0 HG21 THR A 29 8.585 32.334 11.188 1.00 22.31 H new ATOM 0 HG22 THR A 29 7.141 32.314 10.147 1.00 22.31 H new ATOM 0 HG23 THR A 29 8.648 33.060 9.565 1.00 22.31 H new ATOM 383 N PHE A 30 4.445 34.391 9.910 1.00 14.44 N ATOM 384 CA PHE A 30 3.038 34.437 10.291 1.00 54.21 C ATOM 385 C PHE A 30 2.410 33.048 10.222 1.00 21.00 C ATOM 386 O PHE A 30 2.834 32.200 9.436 1.00 4.33 O ATOM 387 CB PHE A 30 2.272 35.400 9.381 1.00 4.51 C ATOM 388 CG PHE A 30 1.841 34.783 8.082 1.00 64.14 C ATOM 389 CD1 PHE A 30 2.759 34.556 7.069 1.00 44.21 C ATOM 390 CD2 PHE A 30 0.518 34.430 7.873 1.00 60.45 C ATOM 391 CE1 PHE A 30 2.366 33.988 5.872 1.00 62.31 C ATOM 392 CE2 PHE A 30 0.119 33.860 6.678 1.00 41.51 C ATOM 393 CZ PHE A 30 1.044 33.640 5.676 1.00 50.40 C ATOM 0 H PHE A 30 4.664 33.707 9.186 1.00 14.44 H new ATOM 0 HA PHE A 30 2.978 34.794 11.319 1.00 54.21 H new ATOM 0 HB2 PHE A 30 1.392 35.765 9.910 1.00 4.51 H new ATOM 0 HB3 PHE A 30 2.900 36.266 9.172 1.00 4.51 H new ATOM 0 HD1 PHE A 30 3.794 34.826 7.217 1.00 44.21 H new ATOM 0 HD2 PHE A 30 -0.210 34.602 8.652 1.00 60.45 H new ATOM 0 HE1 PHE A 30 3.092 33.816 5.091 1.00 62.31 H new ATOM 0 HE2 PHE A 30 -0.915 33.587 6.528 1.00 41.51 H new ATOM 0 HZ PHE A 30 0.734 33.197 4.741 1.00 50.40 H new ATOM 403 N LYS A 31 1.397 32.821 11.051 1.00 53.50 N ATOM 404 CA LYS A 31 0.708 31.537 11.086 1.00 64.53 C ATOM 405 C LYS A 31 -0.470 31.524 10.117 1.00 42.00 C ATOM 406 O LYS A 31 -1.336 32.398 10.167 1.00 11.04 O ATOM 407 CB LYS A 31 0.219 31.235 12.504 1.00 25.30 C ATOM 408 CG LYS A 31 -0.711 30.037 12.585 1.00 65.53 C ATOM 409 CD LYS A 31 -1.212 29.814 14.002 1.00 44.01 C ATOM 410 CE LYS A 31 -0.279 28.905 14.787 1.00 64.44 C ATOM 411 NZ LYS A 31 0.895 29.646 15.325 1.00 22.03 N ATOM 0 H LYS A 31 1.035 33.511 11.709 1.00 53.50 H new ATOM 0 HA LYS A 31 1.415 30.766 10.780 1.00 64.53 H new ATOM 0 HB2 LYS A 31 1.081 31.059 13.147 1.00 25.30 H new ATOM 0 HB3 LYS A 31 -0.297 32.112 12.896 1.00 25.30 H new ATOM 0 HG2 LYS A 31 -1.560 30.188 11.918 1.00 65.53 H new ATOM 0 HG3 LYS A 31 -0.188 29.145 12.239 1.00 65.53 H new ATOM 0 HD2 LYS A 31 -1.302 30.773 14.512 1.00 44.01 H new ATOM 0 HD3 LYS A 31 -2.209 29.375 13.972 1.00 44.01 H new ATOM 0 HE2 LYS A 31 -0.827 28.446 15.610 1.00 64.44 H new ATOM 0 HE3 LYS A 31 0.066 28.096 14.143 1.00 64.44 H new ATOM 0 HZ1 LYS A 31 1.190 29.221 16.227 1.00 22.03 H new ATOM 0 HZ2 LYS A 31 1.680 29.594 14.644 1.00 22.03 H new ATOM 0 HZ3 LYS A 31 0.636 30.641 15.480 1.00 22.03 H new ATOM 425 N CYS A 32 -0.496 30.529 9.238 1.00 74.50 N ATOM 426 CA CYS A 32 -1.569 30.402 8.258 1.00 54.30 C ATOM 427 C CYS A 32 -2.901 30.115 8.944 1.00 51.41 C ATOM 428 O CYS A 32 -3.039 29.164 9.714 1.00 41.45 O ATOM 429 CB CYS A 32 -1.247 29.291 7.258 1.00 20.12 C ATOM 430 SG CYS A 32 -2.310 29.283 5.795 1.00 22.44 S ATOM 0 H CYS A 32 0.214 29.798 9.184 1.00 74.50 H new ATOM 0 HA CYS A 32 -1.652 31.348 7.723 1.00 54.30 H new ATOM 0 HB2 CYS A 32 -0.210 29.393 6.939 1.00 20.12 H new ATOM 0 HB3 CYS A 32 -1.333 28.328 7.761 1.00 20.12 H new ATOM 0 HG CYS A 32 -2.432 28.066 5.354 1.00 22.44 H new ATOM 436 N PRO A 33 -3.906 30.957 8.661 1.00 52.50 N ATOM 437 CA PRO A 33 -5.245 30.816 9.241 1.00 22.52 C ATOM 438 C PRO A 33 -5.984 29.596 8.701 1.00 13.14 C ATOM 439 O PRO A 33 -7.072 29.261 9.170 1.00 73.52 O ATOM 440 CB PRO A 33 -5.954 32.103 8.815 1.00 15.10 C ATOM 441 CG PRO A 33 -5.246 32.534 7.578 1.00 41.44 C ATOM 442 CD PRO A 33 -3.813 32.113 7.752 1.00 32.44 C ATOM 0 HA PRO A 33 -5.209 30.672 10.321 1.00 22.52 H new ATOM 0 HB2 PRO A 33 -7.013 31.927 8.624 1.00 15.10 H new ATOM 0 HB3 PRO A 33 -5.892 32.865 9.592 1.00 15.10 H new ATOM 0 HG2 PRO A 33 -5.685 32.069 6.695 1.00 41.44 H new ATOM 0 HG3 PRO A 33 -5.322 33.613 7.441 1.00 41.44 H new ATOM 0 HD2 PRO A 33 -3.356 31.841 6.801 1.00 32.44 H new ATOM 0 HD3 PRO A 33 -3.208 32.913 8.179 1.00 32.44 H new ATOM 450 N ASP A 34 -5.387 28.937 7.715 1.00 71.21 N ATOM 451 CA ASP A 34 -5.989 27.753 7.112 1.00 22.13 C ATOM 452 C ASP A 34 -5.543 26.487 7.838 1.00 12.55 C ATOM 453 O ASP A 34 -6.371 25.700 8.299 1.00 1.20 O ATOM 454 CB ASP A 34 -5.617 27.664 5.631 1.00 34.53 C ATOM 455 CG ASP A 34 -6.569 26.781 4.848 1.00 52.11 C ATOM 456 OD1 ASP A 34 -7.752 26.693 5.237 1.00 14.32 O ATOM 457 OD2 ASP A 34 -6.131 26.178 3.846 1.00 22.41 O ATOM 0 H ASP A 34 -4.487 29.202 7.316 1.00 71.21 H new ATOM 0 HA ASP A 34 -7.072 27.840 7.202 1.00 22.13 H new ATOM 0 HB2 ASP A 34 -5.615 28.665 5.199 1.00 34.53 H new ATOM 0 HB3 ASP A 34 -4.603 27.274 5.537 1.00 34.53 H new ATOM 462 N CYS A 35 -4.232 26.298 7.936 1.00 51.21 N ATOM 463 CA CYS A 35 -3.676 25.127 8.604 1.00 32.04 C ATOM 464 C CYS A 35 -2.978 25.522 9.902 1.00 73.32 C ATOM 465 O CYS A 35 -3.141 24.867 10.930 1.00 22.44 O ATOM 466 CB CYS A 35 -2.693 24.406 7.681 1.00 32.43 C ATOM 467 SG CYS A 35 -1.485 25.496 6.893 1.00 22.33 S ATOM 0 H CYS A 35 -3.534 26.941 7.561 1.00 51.21 H new ATOM 0 HA CYS A 35 -4.498 24.452 8.845 1.00 32.04 H new ATOM 0 HB2 CYS A 35 -2.161 23.647 8.256 1.00 32.43 H new ATOM 0 HB3 CYS A 35 -3.255 23.884 6.907 1.00 32.43 H new ATOM 0 HG CYS A 35 -1.845 25.727 5.665 1.00 22.33 H new ATOM 473 N GLY A 36 -2.198 26.597 9.845 1.00 54.21 N ATOM 474 CA GLY A 36 -1.486 27.060 11.021 1.00 24.34 C ATOM 475 C GLY A 36 -0.015 26.692 10.990 1.00 14.12 C ATOM 476 O GLY A 36 0.634 26.619 12.033 1.00 61.31 O ATOM 0 H GLY A 36 -2.047 27.155 9.005 1.00 54.21 H new ATOM 0 HA2 GLY A 36 -1.585 28.143 11.099 1.00 24.34 H new ATOM 0 HA3 GLY A 36 -1.946 26.633 11.912 1.00 24.34 H new ATOM 480 N GLN A 37 0.509 26.459 9.792 1.00 45.15 N ATOM 481 CA GLN A 37 1.912 26.095 9.630 1.00 20.40 C ATOM 482 C GLN A 37 2.798 27.336 9.610 1.00 22.32 C ATOM 483 O GLN A 37 2.523 28.294 8.890 1.00 40.34 O ATOM 484 CB GLN A 37 2.107 25.293 8.342 1.00 45.32 C ATOM 485 CG GLN A 37 1.270 24.026 8.281 1.00 62.13 C ATOM 486 CD GLN A 37 1.937 22.852 8.971 1.00 13.32 C ATOM 487 OE1 GLN A 37 1.927 22.752 10.198 1.00 1.14 O ATOM 488 NE2 GLN A 37 2.520 21.956 8.184 1.00 24.15 N ATOM 0 H GLN A 37 -0.016 26.516 8.919 1.00 45.15 H new ATOM 0 HA GLN A 37 2.202 25.478 10.481 1.00 20.40 H new ATOM 0 HB2 GLN A 37 1.857 25.925 7.489 1.00 45.32 H new ATOM 0 HB3 GLN A 37 3.160 25.028 8.245 1.00 45.32 H new ATOM 0 HG2 GLN A 37 0.301 24.212 8.745 1.00 62.13 H new ATOM 0 HG3 GLN A 37 1.081 23.770 7.239 1.00 62.13 H new ATOM 0 HE21 GLN A 37 2.504 22.079 7.172 1.00 24.15 H new ATOM 0 HE22 GLN A 37 2.984 21.144 8.592 1.00 24.15 H new ATOM 497 N GLU A 38 3.862 27.310 10.407 1.00 63.12 N ATOM 498 CA GLU A 38 4.788 28.434 10.481 1.00 53.33 C ATOM 499 C GLU A 38 5.345 28.772 9.101 1.00 64.41 C ATOM 500 O GLU A 38 6.088 27.986 8.511 1.00 73.10 O ATOM 501 CB GLU A 38 5.935 28.117 11.443 1.00 55.32 C ATOM 502 CG GLU A 38 6.887 29.281 11.659 1.00 43.04 C ATOM 503 CD GLU A 38 8.001 28.950 12.632 1.00 25.04 C ATOM 504 OE1 GLU A 38 7.773 29.057 13.855 1.00 12.12 O ATOM 505 OE2 GLU A 38 9.103 28.583 12.171 1.00 55.33 O ATOM 0 H GLU A 38 4.104 26.524 11.010 1.00 63.12 H new ATOM 0 HA GLU A 38 4.240 29.299 10.854 1.00 53.33 H new ATOM 0 HB2 GLU A 38 5.519 27.816 12.404 1.00 55.32 H new ATOM 0 HB3 GLU A 38 6.497 27.266 11.058 1.00 55.32 H new ATOM 0 HG2 GLU A 38 7.320 29.574 10.703 1.00 43.04 H new ATOM 0 HG3 GLU A 38 6.327 30.139 12.031 1.00 43.04 H new ATOM 512 N ILE A 39 4.982 29.944 8.593 1.00 52.22 N ATOM 513 CA ILE A 39 5.446 30.386 7.283 1.00 34.25 C ATOM 514 C ILE A 39 6.512 31.468 7.414 1.00 24.52 C ATOM 515 O ILE A 39 6.328 32.453 8.129 1.00 73.14 O ATOM 516 CB ILE A 39 4.285 30.926 6.428 1.00 52.23 C ATOM 517 CG1 ILE A 39 3.002 30.145 6.718 1.00 73.21 C ATOM 518 CG2 ILE A 39 4.636 30.849 4.949 1.00 32.34 C ATOM 519 CD1 ILE A 39 1.833 30.558 5.850 1.00 25.32 C ATOM 0 H ILE A 39 4.368 30.605 9.068 1.00 52.22 H new ATOM 0 HA ILE A 39 5.875 29.514 6.789 1.00 34.25 H new ATOM 0 HB ILE A 39 4.118 31.971 6.688 1.00 52.23 H new ATOM 0 HG12 ILE A 39 3.193 29.082 6.574 1.00 73.21 H new ATOM 0 HG13 ILE A 39 2.732 30.281 7.765 1.00 73.21 H new ATOM 0 HG21 ILE A 39 3.806 31.234 4.357 1.00 32.34 H new ATOM 0 HG22 ILE A 39 5.527 31.446 4.755 1.00 32.34 H new ATOM 0 HG23 ILE A 39 4.827 29.812 4.674 1.00 32.34 H new ATOM 0 HD11 ILE A 39 0.958 29.963 6.111 1.00 25.32 H new ATOM 0 HD12 ILE A 39 1.615 31.614 6.012 1.00 25.32 H new ATOM 0 HD13 ILE A 39 2.083 30.395 4.802 1.00 25.32 H new ATOM 531 N SER A 40 7.629 31.277 6.718 1.00 14.50 N ATOM 532 CA SER A 40 8.727 32.236 6.758 1.00 52.15 C ATOM 533 C SER A 40 8.880 32.943 5.414 1.00 35.21 C ATOM 534 O SER A 40 9.055 32.300 4.379 1.00 55.33 O ATOM 535 CB SER A 40 10.034 31.532 7.128 1.00 75.34 C ATOM 536 OG SER A 40 10.912 32.411 7.808 1.00 12.13 O ATOM 0 H SER A 40 7.797 30.468 6.120 1.00 14.50 H new ATOM 0 HA SER A 40 8.497 32.983 7.518 1.00 52.15 H new ATOM 0 HB2 SER A 40 9.820 30.668 7.757 1.00 75.34 H new ATOM 0 HB3 SER A 40 10.517 31.157 6.226 1.00 75.34 H new ATOM 0 HG SER A 40 11.739 31.937 8.035 1.00 12.13 H new ATOM 542 N ARG A 41 8.812 34.270 5.440 1.00 71.12 N ATOM 543 CA ARG A 41 8.941 35.065 4.225 1.00 42.13 C ATOM 544 C ARG A 41 9.978 36.170 4.406 1.00 61.23 C ATOM 545 O ARG A 41 9.889 36.972 5.336 1.00 41.00 O ATOM 546 CB ARG A 41 7.591 35.676 3.843 1.00 23.52 C ATOM 547 CG ARG A 41 6.409 34.764 4.126 1.00 33.33 C ATOM 548 CD ARG A 41 5.739 35.113 5.446 1.00 4.03 C ATOM 549 NE ARG A 41 5.265 36.494 5.471 1.00 51.03 N ATOM 550 CZ ARG A 41 4.237 36.931 4.752 1.00 73.31 C ATOM 551 NH1 ARG A 41 3.579 36.099 3.957 1.00 74.43 N ATOM 552 NH2 ARG A 41 3.865 38.202 4.828 1.00 13.11 N ATOM 0 H ARG A 41 8.668 34.817 6.289 1.00 71.12 H new ATOM 0 HA ARG A 41 9.273 34.405 3.423 1.00 42.13 H new ATOM 0 HB2 ARG A 41 7.457 36.610 4.388 1.00 23.52 H new ATOM 0 HB3 ARG A 41 7.601 35.925 2.782 1.00 23.52 H new ATOM 0 HG2 ARG A 41 5.684 34.845 3.316 1.00 33.33 H new ATOM 0 HG3 ARG A 41 6.746 33.728 4.150 1.00 33.33 H new ATOM 0 HD2 ARG A 41 4.900 34.439 5.616 1.00 4.03 H new ATOM 0 HD3 ARG A 41 6.444 34.957 6.263 1.00 4.03 H new ATOM 0 HE ARG A 41 5.750 37.159 6.073 1.00 51.03 H new ATOM 0 HH11 ARG A 41 3.862 35.121 3.896 1.00 74.43 H new ATOM 0 HH12 ARG A 41 2.790 36.437 3.406 1.00 74.43 H new ATOM 0 HH21 ARG A 41 4.368 38.845 5.439 1.00 13.11 H new ATOM 0 HH22 ARG A 41 3.076 38.536 4.275 1.00 13.11 H new ATOM 566 N CYS A 42 10.960 36.204 3.512 1.00 50.43 N ATOM 567 CA CYS A 42 12.015 37.210 3.573 1.00 30.23 C ATOM 568 C CYS A 42 11.425 38.616 3.588 1.00 4.44 C ATOM 569 O CYS A 42 10.248 38.810 3.287 1.00 34.15 O ATOM 570 CB CYS A 42 12.966 37.055 2.385 1.00 33.14 C ATOM 571 SG CYS A 42 14.655 37.610 2.714 1.00 33.04 S ATOM 0 H CYS A 42 11.048 35.547 2.737 1.00 50.43 H new ATOM 0 HA CYS A 42 12.573 37.060 4.497 1.00 30.23 H new ATOM 0 HB2 CYS A 42 12.991 36.007 2.088 1.00 33.14 H new ATOM 0 HB3 CYS A 42 12.569 37.617 1.540 1.00 33.14 H new ATOM 0 HG CYS A 42 15.327 37.637 1.602 1.00 33.04 H new ATOM 577 N SER A 43 12.252 39.595 3.942 1.00 1.15 N ATOM 578 CA SER A 43 11.811 40.984 4.002 1.00 23.25 C ATOM 579 C SER A 43 11.098 41.383 2.714 1.00 11.44 C ATOM 580 O SER A 43 10.165 42.187 2.731 1.00 44.34 O ATOM 581 CB SER A 43 13.005 41.910 4.246 1.00 34.33 C ATOM 582 OG SER A 43 13.482 41.787 5.575 1.00 65.34 O ATOM 0 H SER A 43 13.231 39.452 4.191 1.00 1.15 H new ATOM 0 HA SER A 43 11.109 41.082 4.830 1.00 23.25 H new ATOM 0 HB2 SER A 43 13.805 41.670 3.545 1.00 34.33 H new ATOM 0 HB3 SER A 43 12.713 42.943 4.055 1.00 34.33 H new ATOM 0 HG SER A 43 14.246 42.387 5.705 1.00 65.34 H new ATOM 588 N LYS A 44 11.543 40.816 1.599 1.00 42.15 N ATOM 589 CA LYS A 44 10.949 41.110 0.300 1.00 14.21 C ATOM 590 C LYS A 44 9.436 40.913 0.337 1.00 45.20 C ATOM 591 O LYS A 44 8.698 41.569 -0.398 1.00 55.14 O ATOM 592 CB LYS A 44 11.564 40.217 -0.780 1.00 13.13 C ATOM 593 CG LYS A 44 13.069 40.369 -0.910 1.00 4.05 C ATOM 594 CD LYS A 44 13.447 41.736 -1.456 1.00 30.23 C ATOM 595 CE LYS A 44 14.934 42.010 -1.292 1.00 61.03 C ATOM 596 NZ LYS A 44 15.763 41.079 -2.107 1.00 33.30 N ATOM 0 H LYS A 44 12.314 40.149 1.568 1.00 42.15 H new ATOM 0 HA LYS A 44 11.157 42.153 0.061 1.00 14.21 H new ATOM 0 HB2 LYS A 44 11.330 39.176 -0.556 1.00 13.13 H new ATOM 0 HB3 LYS A 44 11.100 40.448 -1.739 1.00 13.13 H new ATOM 0 HG2 LYS A 44 13.536 40.224 0.064 1.00 4.05 H new ATOM 0 HG3 LYS A 44 13.458 39.593 -1.569 1.00 4.05 H new ATOM 0 HD2 LYS A 44 13.179 41.794 -2.511 1.00 30.23 H new ATOM 0 HD3 LYS A 44 12.875 42.506 -0.939 1.00 30.23 H new ATOM 0 HE2 LYS A 44 15.148 43.038 -1.585 1.00 61.03 H new ATOM 0 HE3 LYS A 44 15.207 41.914 -0.241 1.00 61.03 H new ATOM 0 HZ1 LYS A 44 16.769 41.309 -1.981 1.00 33.30 H new ATOM 0 HZ2 LYS A 44 15.590 40.101 -1.799 1.00 33.30 H new ATOM 0 HZ3 LYS A 44 15.509 41.176 -3.111 1.00 33.30 H new ATOM 610 N CYS A 45 8.983 40.008 1.197 1.00 3.33 N ATOM 611 CA CYS A 45 7.558 39.726 1.330 1.00 24.12 C ATOM 612 C CYS A 45 6.767 41.012 1.542 1.00 13.21 C ATOM 613 O CYS A 45 5.586 41.089 1.202 1.00 41.35 O ATOM 614 CB CYS A 45 7.314 38.765 2.494 1.00 23.25 C ATOM 615 SG CYS A 45 7.391 39.545 4.124 1.00 75.30 S ATOM 0 H CYS A 45 9.581 39.457 1.812 1.00 3.33 H new ATOM 0 HA CYS A 45 7.217 39.260 0.406 1.00 24.12 H new ATOM 0 HB2 CYS A 45 6.335 38.303 2.370 1.00 23.25 H new ATOM 0 HB3 CYS A 45 8.052 37.964 2.451 1.00 23.25 H new ATOM 0 HG CYS A 45 8.627 39.594 4.524 1.00 75.30 H new ATOM 621 N ARG A 46 7.424 42.019 2.108 1.00 41.11 N ATOM 622 CA ARG A 46 6.781 43.301 2.368 1.00 13.21 C ATOM 623 C ARG A 46 6.063 43.812 1.122 1.00 11.13 C ATOM 624 O ARG A 46 4.992 44.413 1.212 1.00 72.32 O ATOM 625 CB ARG A 46 7.814 44.330 2.832 1.00 30.40 C ATOM 626 CG ARG A 46 8.291 44.113 4.259 1.00 70.32 C ATOM 627 CD ARG A 46 9.339 45.139 4.658 1.00 42.51 C ATOM 628 NE ARG A 46 9.787 44.958 6.036 1.00 32.51 N ATOM 629 CZ ARG A 46 9.112 45.398 7.092 1.00 2.41 C ATOM 630 NH1 ARG A 46 7.965 46.043 6.928 1.00 4.34 N ATOM 631 NH2 ARG A 46 9.584 45.194 8.315 1.00 5.02 N ATOM 0 H ARG A 46 8.402 41.972 2.395 1.00 41.11 H new ATOM 0 HA ARG A 46 6.044 43.155 3.157 1.00 13.21 H new ATOM 0 HB2 ARG A 46 8.673 44.298 2.162 1.00 30.40 H new ATOM 0 HB3 ARG A 46 7.383 45.328 2.750 1.00 30.40 H new ATOM 0 HG2 ARG A 46 7.443 44.174 4.941 1.00 70.32 H new ATOM 0 HG3 ARG A 46 8.707 43.110 4.356 1.00 70.32 H new ATOM 0 HD2 ARG A 46 10.194 45.063 3.986 1.00 42.51 H new ATOM 0 HD3 ARG A 46 8.928 46.142 4.539 1.00 42.51 H new ATOM 0 HE ARG A 46 10.666 44.467 6.196 1.00 32.51 H new ATOM 0 HH11 ARG A 46 7.599 46.202 5.989 1.00 4.34 H new ATOM 0 HH12 ARG A 46 7.449 46.380 7.741 1.00 4.34 H new ATOM 0 HH21 ARG A 46 10.466 44.699 8.445 1.00 5.02 H new ATOM 0 HH22 ARG A 46 9.065 45.532 9.125 1.00 5.02 H new ATOM 645 N LYS A 47 6.660 43.570 -0.040 1.00 22.25 N ATOM 646 CA LYS A 47 6.079 44.004 -1.304 1.00 61.24 C ATOM 647 C LYS A 47 5.024 43.014 -1.786 1.00 75.33 C ATOM 648 O LYS A 47 4.036 43.401 -2.409 1.00 55.33 O ATOM 649 CB LYS A 47 7.171 44.157 -2.365 1.00 44.51 C ATOM 650 CG LYS A 47 6.676 44.770 -3.664 1.00 23.11 C ATOM 651 CD LYS A 47 6.800 46.284 -3.649 1.00 44.23 C ATOM 652 CE LYS A 47 5.483 46.948 -3.279 1.00 31.14 C ATOM 653 NZ LYS A 47 4.421 46.674 -4.286 1.00 43.44 N ATOM 0 H LYS A 47 7.547 43.075 -0.132 1.00 22.25 H new ATOM 0 HA LYS A 47 5.600 44.969 -1.142 1.00 61.24 H new ATOM 0 HB2 LYS A 47 7.972 44.777 -1.963 1.00 44.51 H new ATOM 0 HB3 LYS A 47 7.601 43.178 -2.576 1.00 44.51 H new ATOM 0 HG2 LYS A 47 7.248 44.366 -4.499 1.00 23.11 H new ATOM 0 HG3 LYS A 47 5.635 44.491 -3.826 1.00 23.11 H new ATOM 0 HD2 LYS A 47 7.570 46.580 -2.937 1.00 44.23 H new ATOM 0 HD3 LYS A 47 7.122 46.633 -4.630 1.00 44.23 H new ATOM 0 HE2 LYS A 47 5.158 46.590 -2.302 1.00 31.14 H new ATOM 0 HE3 LYS A 47 5.631 48.024 -3.191 1.00 31.14 H new ATOM 0 HZ1 LYS A 47 3.738 47.458 -4.292 1.00 43.44 H new ATOM 0 HZ2 LYS A 47 4.851 46.582 -5.228 1.00 43.44 H new ATOM 0 HZ3 LYS A 47 3.931 45.790 -4.042 1.00 43.44 H new ATOM 667 N GLN A 48 5.239 41.736 -1.492 1.00 65.43 N ATOM 668 CA GLN A 48 4.305 40.691 -1.896 1.00 4.24 C ATOM 669 C GLN A 48 3.125 40.616 -0.933 1.00 73.52 C ATOM 670 O GLN A 48 2.224 39.794 -1.104 1.00 21.25 O ATOM 671 CB GLN A 48 5.016 39.338 -1.957 1.00 61.01 C ATOM 672 CG GLN A 48 6.221 39.325 -2.884 1.00 74.13 C ATOM 673 CD GLN A 48 5.896 38.764 -4.255 1.00 30.12 C ATOM 674 OE1 GLN A 48 5.259 37.717 -4.375 1.00 20.02 O ATOM 675 NE2 GLN A 48 6.333 39.459 -5.298 1.00 42.32 N ATOM 0 H GLN A 48 6.051 41.399 -0.976 1.00 65.43 H new ATOM 0 HA GLN A 48 3.927 40.939 -2.888 1.00 4.24 H new ATOM 0 HB2 GLN A 48 5.337 39.060 -0.953 1.00 61.01 H new ATOM 0 HB3 GLN A 48 4.307 38.579 -2.286 1.00 61.01 H new ATOM 0 HG2 GLN A 48 6.603 40.340 -2.992 1.00 74.13 H new ATOM 0 HG3 GLN A 48 7.016 38.732 -2.432 1.00 74.13 H new ATOM 0 HE21 GLN A 48 6.857 40.322 -5.152 1.00 42.32 H new ATOM 0 HE22 GLN A 48 6.144 39.130 -6.245 1.00 42.32 H new ATOM 684 N SER A 49 3.136 41.478 0.078 1.00 31.23 N ATOM 685 CA SER A 49 2.068 41.506 1.071 1.00 71.23 C ATOM 686 C SER A 49 0.708 41.673 0.400 1.00 13.54 C ATOM 687 O SER A 49 -0.297 41.139 0.868 1.00 41.01 O ATOM 688 CB SER A 49 2.300 42.641 2.069 1.00 5.23 C ATOM 689 OG SER A 49 1.752 42.326 3.337 1.00 21.53 O ATOM 0 H SER A 49 3.873 42.167 0.232 1.00 31.23 H new ATOM 0 HA SER A 49 2.077 40.556 1.605 1.00 71.23 H new ATOM 0 HB2 SER A 49 3.369 42.829 2.168 1.00 5.23 H new ATOM 0 HB3 SER A 49 1.848 43.559 1.692 1.00 5.23 H new ATOM 0 HG SER A 49 1.915 43.067 3.957 1.00 21.53 H new ATOM 695 N ASN A 50 0.685 42.420 -0.699 1.00 12.53 N ATOM 696 CA ASN A 50 -0.551 42.660 -1.434 1.00 55.24 C ATOM 697 C ASN A 50 -1.252 41.345 -1.764 1.00 0.51 C ATOM 698 O ASN A 50 -2.481 41.275 -1.795 1.00 54.24 O ATOM 699 CB ASN A 50 -0.261 43.433 -2.722 1.00 52.24 C ATOM 700 CG ASN A 50 0.655 44.619 -2.491 1.00 13.51 C ATOM 701 OD1 ASN A 50 1.627 44.819 -3.220 1.00 14.03 O ATOM 702 ND2 ASN A 50 0.348 45.414 -1.472 1.00 31.53 N ATOM 0 H ASN A 50 1.508 42.869 -1.100 1.00 12.53 H new ATOM 0 HA ASN A 50 -1.211 43.254 -0.802 1.00 55.24 H new ATOM 0 HB2 ASN A 50 0.195 42.762 -3.450 1.00 52.24 H new ATOM 0 HB3 ASN A 50 -1.200 43.781 -3.153 1.00 52.24 H new ATOM 0 HD21 ASN A 50 0.927 46.228 -1.268 1.00 31.53 H new ATOM 0 HD22 ASN A 50 -0.467 45.210 -0.894 1.00 31.53 H new ATOM 709 N LEU A 51 -0.462 40.306 -2.008 1.00 71.23 N ATOM 710 CA LEU A 51 -1.006 38.992 -2.335 1.00 4.01 C ATOM 711 C LEU A 51 -0.032 37.886 -1.941 1.00 4.42 C ATOM 712 O LEU A 51 1.105 37.849 -2.413 1.00 1.14 O ATOM 713 CB LEU A 51 -1.317 38.904 -3.830 1.00 44.30 C ATOM 714 CG LEU A 51 -2.724 39.332 -4.249 1.00 63.21 C ATOM 715 CD1 LEU A 51 -2.809 39.478 -5.760 1.00 51.25 C ATOM 716 CD2 LEU A 51 -3.756 38.332 -3.749 1.00 60.21 C ATOM 0 H LEU A 51 0.557 40.347 -1.986 1.00 71.23 H new ATOM 0 HA LEU A 51 -1.928 38.857 -1.770 1.00 4.01 H new ATOM 0 HB2 LEU A 51 -0.596 39.520 -4.368 1.00 44.30 H new ATOM 0 HB3 LEU A 51 -1.160 37.875 -4.153 1.00 44.30 H new ATOM 0 HG LEU A 51 -2.938 40.301 -3.798 1.00 63.21 H new ATOM 0 HD11 LEU A 51 -3.817 39.783 -6.040 1.00 51.25 H new ATOM 0 HD12 LEU A 51 -2.096 40.232 -6.093 1.00 51.25 H new ATOM 0 HD13 LEU A 51 -2.575 38.524 -6.232 1.00 51.25 H new ATOM 0 HD21 LEU A 51 -4.752 38.652 -4.056 1.00 60.21 H new ATOM 0 HD22 LEU A 51 -3.545 37.349 -4.171 1.00 60.21 H new ATOM 0 HD23 LEU A 51 -3.712 38.277 -2.661 1.00 60.21 H new ATOM 728 N TYR A 52 -0.485 36.987 -1.075 1.00 70.42 N ATOM 729 CA TYR A 52 0.346 35.880 -0.617 1.00 63.34 C ATOM 730 C TYR A 52 -0.364 34.545 -0.821 1.00 21.25 C ATOM 731 O TYR A 52 -1.539 34.504 -1.183 1.00 70.00 O ATOM 732 CB TYR A 52 0.705 36.060 0.859 1.00 73.04 C ATOM 733 CG TYR A 52 -0.409 35.671 1.804 1.00 14.31 C ATOM 734 CD1 TYR A 52 -1.580 36.417 1.874 1.00 24.24 C ATOM 735 CD2 TYR A 52 -0.292 34.557 2.627 1.00 42.53 C ATOM 736 CE1 TYR A 52 -2.600 36.066 2.737 1.00 25.44 C ATOM 737 CE2 TYR A 52 -1.307 34.198 3.492 1.00 73.04 C ATOM 738 CZ TYR A 52 -2.459 34.955 3.544 1.00 42.53 C ATOM 739 OH TYR A 52 -3.473 34.602 4.404 1.00 71.54 O ATOM 0 H TYR A 52 -1.423 37.003 -0.676 1.00 70.42 H new ATOM 0 HA TYR A 52 1.262 35.878 -1.208 1.00 63.34 H new ATOM 0 HB2 TYR A 52 1.588 35.462 1.085 1.00 73.04 H new ATOM 0 HB3 TYR A 52 0.972 37.102 1.035 1.00 73.04 H new ATOM 0 HD1 TYR A 52 -1.694 37.286 1.243 1.00 24.24 H new ATOM 0 HD2 TYR A 52 0.608 33.962 2.589 1.00 42.53 H new ATOM 0 HE1 TYR A 52 -3.503 36.657 2.780 1.00 25.44 H new ATOM 0 HE2 TYR A 52 -1.199 33.329 4.124 1.00 73.04 H new ATOM 0 HH TYR A 52 -3.216 33.796 4.899 1.00 71.54 H new ATOM 749 N GLU A 53 0.359 33.455 -0.583 1.00 65.12 N ATOM 750 CA GLU A 53 -0.201 32.118 -0.740 1.00 61.11 C ATOM 751 C GLU A 53 0.589 31.098 0.075 1.00 34.15 C ATOM 752 O GLU A 53 1.818 31.059 0.018 1.00 63.04 O ATOM 753 CB GLU A 53 -0.206 31.713 -2.216 1.00 15.04 C ATOM 754 CG GLU A 53 -0.709 30.299 -2.457 1.00 44.41 C ATOM 755 CD GLU A 53 -0.461 29.827 -3.877 1.00 32.15 C ATOM 756 OE1 GLU A 53 -0.102 30.668 -4.727 1.00 54.21 O ATOM 757 OE2 GLU A 53 -0.626 28.617 -4.137 1.00 34.00 O ATOM 0 H GLU A 53 1.333 33.472 -0.281 1.00 65.12 H new ATOM 0 HA GLU A 53 -1.227 32.136 -0.372 1.00 61.11 H new ATOM 0 HB2 GLU A 53 -0.830 32.412 -2.774 1.00 15.04 H new ATOM 0 HB3 GLU A 53 0.806 31.802 -2.612 1.00 15.04 H new ATOM 0 HG2 GLU A 53 -0.218 29.619 -1.761 1.00 44.41 H new ATOM 0 HG3 GLU A 53 -1.777 30.256 -2.245 1.00 44.41 H new ATOM 764 N CYS A 54 -0.127 30.275 0.835 1.00 44.35 N ATOM 765 CA CYS A 54 0.506 29.256 1.664 1.00 63.54 C ATOM 766 C CYS A 54 0.968 28.075 0.815 1.00 4.14 C ATOM 767 O CYS A 54 0.165 27.339 0.242 1.00 63.01 O ATOM 768 CB CYS A 54 -0.463 28.774 2.745 1.00 45.14 C ATOM 769 SG CYS A 54 0.265 27.613 3.924 1.00 4.12 S ATOM 0 H CYS A 54 -1.145 30.294 0.894 1.00 44.35 H new ATOM 0 HA CYS A 54 1.379 29.701 2.141 1.00 63.54 H new ATOM 0 HB2 CYS A 54 -0.842 29.639 3.290 1.00 45.14 H new ATOM 0 HB3 CYS A 54 -1.319 28.299 2.265 1.00 45.14 H new ATOM 0 HG CYS A 54 -0.339 27.722 5.070 1.00 4.12 H new ATOM 775 N PRO A 55 2.294 27.890 0.731 1.00 21.33 N ATOM 776 CA PRO A 55 2.893 26.801 -0.046 1.00 24.33 C ATOM 777 C PRO A 55 2.643 25.434 0.583 1.00 44.21 C ATOM 778 O PRO A 55 2.887 24.400 -0.039 1.00 52.24 O ATOM 779 CB PRO A 55 4.388 27.132 -0.027 1.00 54.54 C ATOM 780 CG PRO A 55 4.580 27.944 1.207 1.00 43.54 C ATOM 781 CD PRO A 55 3.310 28.729 1.389 1.00 62.51 C ATOM 0 HA PRO A 55 2.469 26.735 -1.048 1.00 24.33 H new ATOM 0 HB2 PRO A 55 4.994 26.226 -0.003 1.00 54.54 H new ATOM 0 HB3 PRO A 55 4.682 27.689 -0.917 1.00 54.54 H new ATOM 0 HG2 PRO A 55 4.770 27.305 2.069 1.00 43.54 H new ATOM 0 HG3 PRO A 55 5.438 28.608 1.107 1.00 43.54 H new ATOM 0 HD2 PRO A 55 3.081 28.885 2.443 1.00 62.51 H new ATOM 0 HD3 PRO A 55 3.377 29.715 0.928 1.00 62.51 H new ATOM 789 N ASP A 56 2.156 25.437 1.819 1.00 62.03 N ATOM 790 CA ASP A 56 1.872 24.197 2.531 1.00 34.22 C ATOM 791 C ASP A 56 0.531 23.615 2.094 1.00 30.55 C ATOM 792 O ASP A 56 0.459 22.475 1.632 1.00 11.22 O ATOM 793 CB ASP A 56 1.868 24.440 4.041 1.00 4.32 C ATOM 794 CG ASP A 56 2.126 23.173 4.833 1.00 43.24 C ATOM 795 OD1 ASP A 56 3.269 22.989 5.302 1.00 32.15 O ATOM 796 OD2 ASP A 56 1.185 22.366 4.983 1.00 45.22 O ATOM 0 H ASP A 56 1.950 26.284 2.348 1.00 62.03 H new ATOM 0 HA ASP A 56 2.656 23.480 2.288 1.00 34.22 H new ATOM 0 HB2 ASP A 56 2.628 25.181 4.289 1.00 4.32 H new ATOM 0 HB3 ASP A 56 0.906 24.860 4.336 1.00 4.32 H new ATOM 801 N CYS A 57 -0.528 24.403 2.245 1.00 64.30 N ATOM 802 CA CYS A 57 -1.867 23.965 1.868 1.00 62.32 C ATOM 803 C CYS A 57 -2.346 24.696 0.618 1.00 31.21 C ATOM 804 O CYS A 57 -3.547 24.816 0.379 1.00 61.45 O ATOM 805 CB CYS A 57 -2.846 24.201 3.019 1.00 71.44 C ATOM 806 SG CYS A 57 -2.891 25.908 3.611 1.00 53.40 S ATOM 0 H CYS A 57 -0.485 25.348 2.626 1.00 64.30 H new ATOM 0 HA CYS A 57 -1.826 22.898 1.649 1.00 62.32 H new ATOM 0 HB2 CYS A 57 -3.846 23.913 2.696 1.00 71.44 H new ATOM 0 HB3 CYS A 57 -2.579 23.547 3.849 1.00 71.44 H new ATOM 0 HG CYS A 57 -1.678 26.365 3.710 1.00 53.40 H new ATOM 812 N GLY A 58 -1.398 25.185 -0.176 1.00 0.15 N ATOM 813 CA GLY A 58 -1.743 25.900 -1.390 1.00 53.31 C ATOM 814 C GLY A 58 -2.897 26.862 -1.188 1.00 54.04 C ATOM 815 O GLY A 58 -3.777 26.976 -2.043 1.00 21.35 O ATOM 0 H GLY A 58 -0.397 25.098 0.000 1.00 0.15 H new ATOM 0 HA2 GLY A 58 -0.872 26.452 -1.743 1.00 53.31 H new ATOM 0 HA3 GLY A 58 -2.004 25.183 -2.169 1.00 53.31 H new ATOM 819 N PHE A 59 -2.897 27.555 -0.055 1.00 5.52 N ATOM 820 CA PHE A 59 -3.953 28.511 0.258 1.00 31.40 C ATOM 821 C PHE A 59 -3.613 29.895 -0.285 1.00 4.41 C ATOM 822 O PHE A 59 -2.787 30.610 0.282 1.00 2.12 O ATOM 823 CB PHE A 59 -4.173 28.583 1.771 1.00 43.25 C ATOM 824 CG PHE A 59 -5.156 29.641 2.183 1.00 30.14 C ATOM 825 CD1 PHE A 59 -6.456 29.622 1.704 1.00 42.24 C ATOM 826 CD2 PHE A 59 -4.781 30.653 3.052 1.00 42.44 C ATOM 827 CE1 PHE A 59 -7.362 30.595 2.081 1.00 32.23 C ATOM 828 CE2 PHE A 59 -5.683 31.628 3.433 1.00 11.53 C ATOM 829 CZ PHE A 59 -6.976 31.598 2.948 1.00 2.32 C ATOM 0 H PHE A 59 -2.177 27.473 0.663 1.00 5.52 H new ATOM 0 HA PHE A 59 -4.871 28.169 -0.220 1.00 31.40 H new ATOM 0 HB2 PHE A 59 -4.524 27.614 2.126 1.00 43.25 H new ATOM 0 HB3 PHE A 59 -3.218 28.775 2.260 1.00 43.25 H new ATOM 0 HD1 PHE A 59 -6.765 28.838 1.028 1.00 42.24 H new ATOM 0 HD2 PHE A 59 -3.772 30.680 3.436 1.00 42.44 H new ATOM 0 HE1 PHE A 59 -8.371 30.571 1.698 1.00 32.23 H new ATOM 0 HE2 PHE A 59 -5.377 32.413 4.109 1.00 11.53 H new ATOM 0 HZ PHE A 59 -7.684 32.357 3.246 1.00 2.32 H new ATOM 839 N MET A 60 -4.255 30.266 -1.388 1.00 0.44 N ATOM 840 CA MET A 60 -4.021 31.566 -2.007 1.00 60.43 C ATOM 841 C MET A 60 -4.895 32.639 -1.366 1.00 60.04 C ATOM 842 O MET A 60 -6.122 32.555 -1.399 1.00 41.33 O ATOM 843 CB MET A 60 -4.299 31.495 -3.510 1.00 51.21 C ATOM 844 CG MET A 60 -3.482 30.435 -4.230 1.00 42.24 C ATOM 845 SD MET A 60 -4.385 29.665 -5.587 1.00 71.33 S ATOM 846 CE MET A 60 -4.601 31.062 -6.687 1.00 63.11 C ATOM 0 H MET A 60 -4.941 29.686 -1.871 1.00 0.44 H new ATOM 0 HA MET A 60 -2.976 31.833 -1.850 1.00 60.43 H new ATOM 0 HB2 MET A 60 -5.359 31.293 -3.666 1.00 51.21 H new ATOM 0 HB3 MET A 60 -4.091 32.468 -3.956 1.00 51.21 H new ATOM 0 HG2 MET A 60 -2.568 30.887 -4.617 1.00 42.24 H new ATOM 0 HG3 MET A 60 -3.181 29.667 -3.517 1.00 42.24 H new ATOM 0 HE1 MET A 60 -5.098 30.733 -7.600 1.00 63.11 H new ATOM 0 HE2 MET A 60 -5.210 31.821 -6.196 1.00 63.11 H new ATOM 0 HE3 MET A 60 -3.627 31.483 -6.936 1.00 63.11 H new ATOM 856 N GLY A 61 -4.254 33.648 -0.783 1.00 71.50 N ATOM 857 CA GLY A 61 -4.989 34.722 -0.142 1.00 54.35 C ATOM 858 C GLY A 61 -4.457 36.092 -0.515 1.00 61.43 C ATOM 859 O GLY A 61 -3.478 36.222 -1.251 1.00 31.52 O ATOM 0 H GLY A 61 -3.239 33.740 -0.743 1.00 71.50 H new ATOM 0 HA2 GLY A 61 -6.041 34.656 -0.421 1.00 54.35 H new ATOM 0 HA3 GLY A 61 -4.938 34.598 0.940 1.00 54.35 H new ATOM 863 N PRO A 62 -5.110 37.145 -0.002 1.00 73.33 N ATOM 864 CA PRO A 62 -4.715 38.530 -0.273 1.00 40.10 C ATOM 865 C PRO A 62 -3.396 38.898 0.397 1.00 24.02 C ATOM 866 O PRO A 62 -3.145 40.065 0.697 1.00 41.31 O ATOM 867 CB PRO A 62 -5.863 39.349 0.321 1.00 13.34 C ATOM 868 CG PRO A 62 -6.445 38.475 1.378 1.00 75.44 C ATOM 869 CD PRO A 62 -6.285 37.064 0.882 1.00 40.00 C ATOM 0 HA PRO A 62 -4.553 38.707 -1.336 1.00 40.10 H new ATOM 0 HB2 PRO A 62 -5.504 40.289 0.739 1.00 13.34 H new ATOM 0 HB3 PRO A 62 -6.604 39.600 -0.438 1.00 13.34 H new ATOM 0 HG2 PRO A 62 -5.930 38.616 2.328 1.00 75.44 H new ATOM 0 HG3 PRO A 62 -7.495 38.713 1.547 1.00 75.44 H new ATOM 0 HD2 PRO A 62 -6.123 36.365 1.703 1.00 40.00 H new ATOM 0 HD3 PRO A 62 -7.170 36.724 0.344 1.00 40.00 H new