USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=16 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 42 CYS SG : rot 180:sc= -0.133 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.105 USER MOD Set 2.1: A 32 CYS SG : rot 162:sc= -0.193 USER MOD Set 2.2: A 35 CYS SG : rot -100:sc= 0.495 USER MOD Set 2.3: A 54 CYS SG : rot 21:sc= 0.638 USER MOD Set 2.4: A 57 CYS SG : rot -49:sc= 1.01 USER MOD Set 3.1: A 15 CYS SG : rot 140:sc= 0.898 USER MOD Set 3.2: A 17 SER OG : rot -75:sc= 1.17 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.113 K(o=-0.11,f=-2.1!) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0985 X(o=-0.098,f=-0.12) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -60:sc= 0.00482 USER MOD Single : A 29 THR OG1 : rot -40:sc= 0.268 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.1) USER MOD Single : A 40 SER OG : rot 180:sc= -0.402 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -82:sc= -0.163 USER MOD Single : A 47 LYS NZ :NH3+ 171:sc=-0.00202 (180deg=-0.0688) USER MOD Single : A 48 GLN : amide:sc= -0.0496 X(o=-0.05,f=-0.5) USER MOD Single : A 49 SER OG : rot 124:sc= 0.661 USER MOD Single : A 50 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.48) 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 10.932 26.856 8.151 1.00 72.32 N ATOM 163 CA HIS A 13 10.908 28.294 7.912 1.00 13.51 C ATOM 164 C HIS A 13 11.440 28.623 6.521 1.00 42.34 C ATOM 165 O HIS A 13 12.645 28.559 6.276 1.00 33.04 O ATOM 166 CB HIS A 13 11.734 29.023 8.972 1.00 23.44 C ATOM 167 CG HIS A 13 11.217 28.839 10.366 1.00 54.13 C ATOM 168 ND1 HIS A 13 12.007 28.979 11.487 1.00 62.51 N ATOM 169 CD2 HIS A 13 9.979 28.527 10.816 1.00 11.14 C ATOM 170 CE1 HIS A 13 11.279 28.758 12.567 1.00 53.53 C ATOM 171 NE2 HIS A 13 10.044 28.483 12.187 1.00 31.13 N ATOM 0 HA HIS A 13 9.873 28.630 7.975 1.00 13.51 H new ATOM 0 HB2 HIS A 13 12.764 28.668 8.926 1.00 23.44 H new ATOM 0 HB3 HIS A 13 11.752 30.087 8.738 1.00 23.44 H new ATOM 0 HD2 HIS A 13 9.104 28.346 10.210 1.00 11.14 H new ATOM 0 HE1 HIS A 13 11.633 28.796 13.587 1.00 53.53 H new ATOM 0 HE2 HIS A 13 9.265 28.272 12.811 1.00 31.13 H new ATOM 179 N GLN A 14 10.535 28.974 5.613 1.00 14.34 N ATOM 180 CA GLN A 14 10.914 29.311 4.246 1.00 2.35 C ATOM 181 C GLN A 14 9.967 30.353 3.660 1.00 44.13 C ATOM 182 O GLN A 14 8.913 30.639 4.229 1.00 25.03 O ATOM 183 CB GLN A 14 10.917 28.057 3.371 1.00 34.34 C ATOM 184 CG GLN A 14 12.289 27.418 3.227 1.00 14.14 C ATOM 185 CD GLN A 14 12.213 25.935 2.921 1.00 12.30 C ATOM 186 OE1 GLN A 14 11.130 25.351 2.889 1.00 35.35 O ATOM 187 NE2 GLN A 14 13.366 25.318 2.693 1.00 61.01 N ATOM 0 H GLN A 14 9.534 29.032 5.799 1.00 14.34 H new ATOM 0 HA GLN A 14 11.919 29.732 4.268 1.00 2.35 H new ATOM 0 HB2 GLN A 14 10.228 27.327 3.795 1.00 34.34 H new ATOM 0 HB3 GLN A 14 10.539 28.314 2.381 1.00 34.34 H new ATOM 0 HG2 GLN A 14 12.838 27.922 2.432 1.00 14.14 H new ATOM 0 HG3 GLN A 14 12.853 27.567 4.148 1.00 14.14 H new ATOM 0 HE21 GLN A 14 14.241 25.842 2.730 1.00 61.01 H new ATOM 0 HE22 GLN A 14 13.377 24.320 2.481 1.00 61.01 H new ATOM 196 N CYS A 15 10.350 30.917 2.520 1.00 52.15 N ATOM 197 CA CYS A 15 9.535 31.929 1.856 1.00 61.31 C ATOM 198 C CYS A 15 8.257 31.315 1.294 1.00 32.25 C ATOM 199 O CYS A 15 8.276 30.219 0.734 1.00 71.01 O ATOM 200 CB CYS A 15 10.330 32.598 0.733 1.00 32.44 C ATOM 201 SG CYS A 15 9.596 34.134 0.124 1.00 64.33 S ATOM 0 H CYS A 15 11.219 30.691 2.036 1.00 52.15 H new ATOM 0 HA CYS A 15 9.261 32.681 2.595 1.00 61.31 H new ATOM 0 HB2 CYS A 15 11.338 32.806 1.090 1.00 32.44 H new ATOM 0 HB3 CYS A 15 10.424 31.898 -0.098 1.00 32.44 H new ATOM 0 HG CYS A 15 10.535 35.005 -0.100 1.00 64.33 H new ATOM 207 N VAL A 16 7.146 32.028 1.450 1.00 11.03 N ATOM 208 CA VAL A 16 5.858 31.553 0.960 1.00 55.54 C ATOM 209 C VAL A 16 5.776 31.658 -0.559 1.00 73.11 C ATOM 210 O VAL A 16 5.023 30.926 -1.202 1.00 41.22 O ATOM 211 CB VAL A 16 4.693 32.347 1.581 1.00 2.33 C ATOM 212 CG1 VAL A 16 4.783 32.327 3.100 1.00 63.14 C ATOM 213 CG2 VAL A 16 4.684 33.776 1.059 1.00 71.13 C ATOM 0 H VAL A 16 7.112 32.937 1.912 1.00 11.03 H new ATOM 0 HA VAL A 16 5.773 30.507 1.255 1.00 55.54 H new ATOM 0 HB VAL A 16 3.756 31.872 1.289 1.00 2.33 H new ATOM 0 HG11 VAL A 16 3.952 32.893 3.521 1.00 63.14 H new ATOM 0 HG12 VAL A 16 4.737 31.297 3.454 1.00 63.14 H new ATOM 0 HG13 VAL A 16 5.725 32.777 3.415 1.00 63.14 H new ATOM 0 HG21 VAL A 16 3.855 34.322 1.508 1.00 71.13 H new ATOM 0 HG22 VAL A 16 5.623 34.264 1.319 1.00 71.13 H new ATOM 0 HG23 VAL A 16 4.568 33.767 -0.025 1.00 71.13 H new ATOM 223 N SER A 17 6.556 32.572 -1.127 1.00 14.21 N ATOM 224 CA SER A 17 6.569 32.775 -2.571 1.00 3.22 C ATOM 225 C SER A 17 7.386 31.689 -3.264 1.00 71.04 C ATOM 226 O SER A 17 6.953 31.116 -4.265 1.00 65.40 O ATOM 227 CB SER A 17 7.142 34.153 -2.908 1.00 51.21 C ATOM 228 OG SER A 17 8.555 34.159 -2.799 1.00 13.15 O ATOM 0 H SER A 17 7.187 33.184 -0.609 1.00 14.21 H new ATOM 0 HA SER A 17 5.542 32.718 -2.931 1.00 3.22 H new ATOM 0 HB2 SER A 17 6.851 34.433 -3.920 1.00 51.21 H new ATOM 0 HB3 SER A 17 6.719 34.900 -2.236 1.00 51.21 H new ATOM 0 HG SER A 17 8.810 34.168 -1.853 1.00 13.15 H new ATOM 234 N CYS A 18 8.568 31.412 -2.726 1.00 30.03 N ATOM 235 CA CYS A 18 9.447 30.395 -3.292 1.00 40.13 C ATOM 236 C CYS A 18 9.917 29.422 -2.216 1.00 62.01 C ATOM 237 O CYS A 18 9.439 28.292 -2.135 1.00 34.51 O ATOM 238 CB CYS A 18 10.653 31.052 -3.966 1.00 21.45 C ATOM 239 SG CYS A 18 10.346 31.597 -5.662 1.00 35.12 S ATOM 0 H CYS A 18 8.940 31.877 -1.898 1.00 30.03 H new ATOM 0 HA CYS A 18 8.882 29.836 -4.039 1.00 40.13 H new ATOM 0 HB2 CYS A 18 10.965 31.910 -3.371 1.00 21.45 H new ATOM 0 HB3 CYS A 18 11.484 30.346 -3.967 1.00 21.45 H new ATOM 0 HG CYS A 18 11.423 32.141 -6.145 1.00 35.12 H new ATOM 245 N GLY A 19 10.860 29.869 -1.392 1.00 13.33 N ATOM 246 CA GLY A 19 11.381 29.025 -0.332 1.00 55.05 C ATOM 247 C GLY A 19 12.792 29.404 0.070 1.00 60.22 C ATOM 248 O GLY A 19 13.619 28.535 0.348 1.00 44.13 O ATOM 0 H GLY A 19 11.273 30.801 -1.440 1.00 13.33 H new ATOM 0 HA2 GLY A 19 10.728 29.094 0.538 1.00 55.05 H new ATOM 0 HA3 GLY A 19 11.367 27.985 -0.659 1.00 55.05 H new ATOM 252 N ILE A 20 13.069 30.703 0.099 1.00 14.04 N ATOM 253 CA ILE A 20 14.390 31.194 0.470 1.00 41.02 C ATOM 254 C ILE A 20 14.784 30.714 1.863 1.00 41.53 C ATOM 255 O ILE A 20 13.945 30.615 2.756 1.00 13.15 O ATOM 256 CB ILE A 20 14.450 32.733 0.433 1.00 72.51 C ATOM 257 CG1 ILE A 20 14.136 33.243 -0.975 1.00 3.20 C ATOM 258 CG2 ILE A 20 15.817 33.221 0.887 1.00 63.51 C ATOM 259 CD1 ILE A 20 12.749 33.830 -1.110 1.00 35.21 C ATOM 0 H ILE A 20 12.396 31.434 -0.130 1.00 14.04 H new ATOM 0 HA ILE A 20 15.092 30.794 -0.261 1.00 41.02 H new ATOM 0 HB ILE A 20 13.700 33.128 1.118 1.00 72.51 H new ATOM 0 HG12 ILE A 20 14.870 34.000 -1.251 1.00 3.20 H new ATOM 0 HG13 ILE A 20 14.244 32.421 -1.683 1.00 3.20 H new ATOM 0 HG21 ILE A 20 15.843 34.310 0.855 1.00 63.51 H new ATOM 0 HG22 ILE A 20 16.004 32.883 1.906 1.00 63.51 H new ATOM 0 HG23 ILE A 20 16.585 32.820 0.225 1.00 63.51 H new ATOM 0 HD11 ILE A 20 12.596 34.171 -2.134 1.00 35.21 H new ATOM 0 HD12 ILE A 20 12.007 33.070 -0.866 1.00 35.21 H new ATOM 0 HD13 ILE A 20 12.643 34.673 -0.427 1.00 35.21 H new ATOM 271 N ASN A 21 16.068 30.420 2.040 1.00 70.00 N ATOM 272 CA ASN A 21 16.574 29.952 3.325 1.00 24.10 C ATOM 273 C ASN A 21 16.641 31.096 4.333 1.00 61.53 C ATOM 274 O ASN A 21 17.720 31.606 4.637 1.00 54.25 O ATOM 275 CB ASN A 21 17.960 29.327 3.153 1.00 24.15 C ATOM 276 CG ASN A 21 18.058 28.471 1.905 1.00 4.51 C ATOM 277 OD1 ASN A 21 17.180 27.655 1.628 1.00 32.23 O ATOM 278 ND2 ASN A 21 19.131 28.656 1.145 1.00 64.43 N ATOM 0 H ASN A 21 16.776 30.498 1.310 1.00 70.00 H new ATOM 0 HA ASN A 21 15.886 29.197 3.705 1.00 24.10 H new ATOM 0 HB2 ASN A 21 18.709 30.118 3.108 1.00 24.15 H new ATOM 0 HB3 ASN A 21 18.192 28.718 4.027 1.00 24.15 H new ATOM 0 HD21 ASN A 21 19.252 28.110 0.292 1.00 64.43 H new ATOM 0 HD22 ASN A 21 19.834 29.344 1.414 1.00 64.43 H new ATOM 285 N ILE A 22 15.482 31.492 4.847 1.00 31.32 N ATOM 286 CA ILE A 22 15.409 32.573 5.822 1.00 41.34 C ATOM 287 C ILE A 22 14.971 32.055 7.187 1.00 60.50 C ATOM 288 O ILE A 22 14.256 32.736 7.921 1.00 20.00 O ATOM 289 CB ILE A 22 14.435 33.676 5.367 1.00 35.20 C ATOM 290 CG1 ILE A 22 13.097 33.063 4.946 1.00 2.01 C ATOM 291 CG2 ILE A 22 15.039 34.479 4.224 1.00 34.55 C ATOM 292 CD1 ILE A 22 11.957 34.057 4.927 1.00 72.54 C ATOM 0 H ILE A 22 14.581 31.081 4.605 1.00 31.32 H new ATOM 0 HA ILE A 22 16.411 32.994 5.901 1.00 41.34 H new ATOM 0 HB ILE A 22 14.257 34.351 6.204 1.00 35.20 H new ATOM 0 HG12 ILE A 22 13.203 32.625 3.953 1.00 2.01 H new ATOM 0 HG13 ILE A 22 12.848 32.250 5.628 1.00 2.01 H new ATOM 0 HG21 ILE A 22 14.338 35.254 3.914 1.00 34.55 H new ATOM 0 HG22 ILE A 22 15.969 34.942 4.556 1.00 34.55 H new ATOM 0 HG23 ILE A 22 15.243 33.817 3.382 1.00 34.55 H new ATOM 0 HD11 ILE A 22 11.040 33.554 4.620 1.00 72.54 H new ATOM 0 HD12 ILE A 22 11.824 34.477 5.924 1.00 72.54 H new ATOM 0 HD13 ILE A 22 12.184 34.858 4.223 1.00 72.54 H new ATOM 304 N ALA A 23 15.407 30.844 7.522 1.00 55.34 N ATOM 305 CA ALA A 23 15.063 30.235 8.801 1.00 52.45 C ATOM 306 C ALA A 23 15.738 30.966 9.956 1.00 43.42 C ATOM 307 O ALA A 23 16.965 31.017 10.039 1.00 54.22 O ATOM 308 CB ALA A 23 15.450 28.764 8.806 1.00 44.13 C ATOM 0 H ALA A 23 15.999 30.266 6.925 1.00 55.34 H new ATOM 0 HA ALA A 23 13.984 30.316 8.936 1.00 52.45 H new ATOM 0 HB1 ALA A 23 15.187 28.322 9.767 1.00 44.13 H new ATOM 0 HB2 ALA A 23 14.917 28.245 8.010 1.00 44.13 H new ATOM 0 HB3 ALA A 23 16.524 28.670 8.645 1.00 44.13 H new ATOM 314 N GLY A 24 14.929 31.533 10.846 1.00 30.51 N ATOM 315 CA GLY A 24 15.467 32.254 11.984 1.00 2.14 C ATOM 316 C GLY A 24 16.137 33.553 11.583 1.00 11.52 C ATOM 317 O GLY A 24 16.921 34.117 12.346 1.00 31.45 O ATOM 0 H GLY A 24 13.910 31.506 10.799 1.00 30.51 H new ATOM 0 HA2 GLY A 24 14.663 32.466 12.689 1.00 2.14 H new ATOM 0 HA3 GLY A 24 16.188 31.622 12.503 1.00 2.14 H new ATOM 321 N MET A 25 15.829 34.030 10.381 1.00 32.34 N ATOM 322 CA MET A 25 16.407 35.271 9.880 1.00 24.03 C ATOM 323 C MET A 25 15.517 36.462 10.220 1.00 74.14 C ATOM 324 O MET A 25 14.485 36.311 10.873 1.00 33.35 O ATOM 325 CB MET A 25 16.613 35.188 8.367 1.00 43.14 C ATOM 326 CG MET A 25 17.732 34.244 7.956 1.00 11.22 C ATOM 327 SD MET A 25 19.357 34.824 8.479 1.00 10.15 S ATOM 328 CE MET A 25 19.733 33.650 9.779 1.00 11.42 C ATOM 0 H MET A 25 15.182 33.576 9.736 1.00 32.34 H new ATOM 0 HA MET A 25 17.373 35.414 10.363 1.00 24.03 H new ATOM 0 HB2 MET A 25 15.684 34.862 7.900 1.00 43.14 H new ATOM 0 HB3 MET A 25 16.830 36.185 7.983 1.00 43.14 H new ATOM 0 HG2 MET A 25 17.547 33.259 8.384 1.00 11.22 H new ATOM 0 HG3 MET A 25 17.724 34.127 6.872 1.00 11.22 H new ATOM 0 HE1 MET A 25 20.711 33.878 10.203 1.00 11.42 H new ATOM 0 HE2 MET A 25 18.975 33.716 10.559 1.00 11.42 H new ATOM 0 HE3 MET A 25 19.742 32.641 9.367 1.00 11.42 H new ATOM 338 N SER A 26 15.922 37.646 9.771 1.00 25.54 N ATOM 339 CA SER A 26 15.163 38.863 10.031 1.00 31.24 C ATOM 340 C SER A 26 14.170 39.135 8.905 1.00 64.10 C ATOM 341 O SER A 26 14.089 40.250 8.390 1.00 22.25 O ATOM 342 CB SER A 26 16.108 40.055 10.192 1.00 24.32 C ATOM 343 OG SER A 26 15.470 41.124 10.868 1.00 4.24 O ATOM 0 H SER A 26 16.772 37.788 9.225 1.00 25.54 H new ATOM 0 HA SER A 26 14.606 38.723 10.957 1.00 31.24 H new ATOM 0 HB2 SER A 26 16.995 39.748 10.746 1.00 24.32 H new ATOM 0 HB3 SER A 26 16.445 40.391 9.211 1.00 24.32 H new ATOM 0 HG SER A 26 14.682 41.409 10.359 1.00 4.24 H new ATOM 349 N ALA A 27 13.417 38.107 8.527 1.00 4.03 N ATOM 350 CA ALA A 27 12.429 38.234 7.464 1.00 52.43 C ATOM 351 C ALA A 27 11.045 38.530 8.033 1.00 62.32 C ATOM 352 O ALA A 27 10.832 38.454 9.242 1.00 2.25 O ATOM 353 CB ALA A 27 12.395 36.969 6.620 1.00 64.31 C ATOM 0 H ALA A 27 13.473 37.177 8.942 1.00 4.03 H new ATOM 0 HA ALA A 27 12.720 39.072 6.831 1.00 52.43 H new ATOM 0 HB1 ALA A 27 11.652 37.079 5.830 1.00 64.31 H new ATOM 0 HB2 ALA A 27 13.376 36.802 6.175 1.00 64.31 H new ATOM 0 HB3 ALA A 27 12.132 36.119 7.249 1.00 64.31 H new ATOM 359 N ALA A 28 10.108 38.867 7.153 1.00 62.02 N ATOM 360 CA ALA A 28 8.745 39.172 7.568 1.00 52.40 C ATOM 361 C ALA A 28 8.135 38.012 8.347 1.00 60.23 C ATOM 362 O ALA A 28 7.688 37.024 7.762 1.00 0.31 O ATOM 363 CB ALA A 28 7.887 39.507 6.357 1.00 74.42 C ATOM 0 H ALA A 28 10.268 38.936 6.148 1.00 62.02 H new ATOM 0 HA ALA A 28 8.778 40.040 8.227 1.00 52.40 H new ATOM 0 HB1 ALA A 28 6.871 39.733 6.682 1.00 74.42 H new ATOM 0 HB2 ALA A 28 8.305 40.373 5.844 1.00 74.42 H new ATOM 0 HB3 ALA A 28 7.869 38.656 5.677 1.00 74.42 H new ATOM 369 N THR A 29 8.120 38.136 9.670 1.00 1.13 N ATOM 370 CA THR A 29 7.567 37.097 10.529 1.00 20.24 C ATOM 371 C THR A 29 6.233 37.530 11.127 1.00 24.24 C ATOM 372 O THR A 29 6.178 38.444 11.950 1.00 1.11 O ATOM 373 CB THR A 29 8.536 36.737 11.671 1.00 2.34 C ATOM 374 OG1 THR A 29 9.725 37.529 11.572 1.00 23.23 O ATOM 375 CG2 THR A 29 8.899 35.261 11.629 1.00 72.54 C ATOM 0 H THR A 29 8.485 38.947 10.170 1.00 1.13 H new ATOM 0 HA THR A 29 7.413 36.218 9.903 1.00 20.24 H new ATOM 0 HB THR A 29 8.039 36.945 12.618 1.00 2.34 H new ATOM 0 HG1 THR A 29 9.989 37.607 10.631 1.00 23.23 H new ATOM 0 HG21 THR A 29 9.584 35.031 12.445 1.00 72.54 H new ATOM 0 HG22 THR A 29 7.995 34.661 11.734 1.00 72.54 H new ATOM 0 HG23 THR A 29 9.378 35.031 10.677 1.00 72.54 H new ATOM 383 N PHE A 30 5.160 36.867 10.709 1.00 11.25 N ATOM 384 CA PHE A 30 3.825 37.184 11.204 1.00 2.32 C ATOM 385 C PHE A 30 3.055 35.912 11.546 1.00 64.10 C ATOM 386 O PHE A 30 3.508 34.803 11.260 1.00 35.13 O ATOM 387 CB PHE A 30 3.052 37.997 10.164 1.00 44.43 C ATOM 388 CG PHE A 30 3.133 37.427 8.777 1.00 41.15 C ATOM 389 CD1 PHE A 30 4.223 37.697 7.965 1.00 62.32 C ATOM 390 CD2 PHE A 30 2.119 36.621 8.284 1.00 3.05 C ATOM 391 CE1 PHE A 30 4.299 37.174 6.688 1.00 65.23 C ATOM 392 CE2 PHE A 30 2.190 36.095 7.008 1.00 23.13 C ATOM 393 CZ PHE A 30 3.282 36.371 6.209 1.00 24.13 C ATOM 0 H PHE A 30 5.188 36.107 10.029 1.00 11.25 H new ATOM 0 HA PHE A 30 3.933 37.777 12.112 1.00 2.32 H new ATOM 0 HB2 PHE A 30 2.006 38.055 10.464 1.00 44.43 H new ATOM 0 HB3 PHE A 30 3.437 39.017 10.152 1.00 44.43 H new ATOM 0 HD1 PHE A 30 5.022 38.323 8.334 1.00 62.32 H new ATOM 0 HD2 PHE A 30 1.263 36.401 8.905 1.00 3.05 H new ATOM 0 HE1 PHE A 30 5.153 37.393 6.065 1.00 65.23 H new ATOM 0 HE2 PHE A 30 1.392 35.469 6.636 1.00 23.13 H new ATOM 0 HZ PHE A 30 3.341 35.960 5.212 1.00 24.13 H new ATOM 403 N LYS A 31 1.889 36.080 12.160 1.00 3.23 N ATOM 404 CA LYS A 31 1.054 34.947 12.542 1.00 44.34 C ATOM 405 C LYS A 31 -0.227 34.913 11.715 1.00 40.12 C ATOM 406 O LYS A 31 -0.997 35.874 11.706 1.00 41.31 O ATOM 407 CB LYS A 31 0.711 35.019 14.031 1.00 10.02 C ATOM 408 CG LYS A 31 -0.350 34.020 14.460 1.00 64.33 C ATOM 409 CD LYS A 31 -0.671 34.148 15.939 1.00 33.02 C ATOM 410 CE LYS A 31 -1.264 35.510 16.265 1.00 53.35 C ATOM 411 NZ LYS A 31 -1.793 35.567 17.656 1.00 51.35 N ATOM 0 H LYS A 31 1.500 36.991 12.404 1.00 3.23 H new ATOM 0 HA LYS A 31 1.615 34.032 12.349 1.00 44.34 H new ATOM 0 HB2 LYS A 31 1.617 34.847 14.613 1.00 10.02 H new ATOM 0 HB3 LYS A 31 0.367 36.026 14.268 1.00 10.02 H new ATOM 0 HG2 LYS A 31 -1.256 34.177 13.875 1.00 64.33 H new ATOM 0 HG3 LYS A 31 -0.005 33.008 14.248 1.00 64.33 H new ATOM 0 HD2 LYS A 31 -1.372 33.366 16.229 1.00 33.02 H new ATOM 0 HD3 LYS A 31 0.236 33.996 16.524 1.00 33.02 H new ATOM 0 HE2 LYS A 31 -0.502 36.278 16.135 1.00 53.35 H new ATOM 0 HE3 LYS A 31 -2.066 35.734 15.562 1.00 53.35 H new ATOM 0 HZ1 LYS A 31 -2.188 36.511 17.839 1.00 51.35 H new ATOM 0 HZ2 LYS A 31 -2.538 34.851 17.774 1.00 51.35 H new ATOM 0 HZ3 LYS A 31 -1.022 35.378 18.328 1.00 51.35 H new ATOM 425 N CYS A 32 -0.450 33.801 11.023 1.00 4.12 N ATOM 426 CA CYS A 32 -1.639 33.642 10.194 1.00 62.14 C ATOM 427 C CYS A 32 -2.901 33.621 11.050 1.00 5.23 C ATOM 428 O CYS A 32 -3.023 32.848 12.000 1.00 20.51 O ATOM 429 CB CYS A 32 -1.544 32.355 9.372 1.00 14.41 C ATOM 430 SG CYS A 32 -2.765 32.237 8.043 1.00 23.01 S ATOM 0 H CYS A 32 0.177 32.996 11.020 1.00 4.12 H new ATOM 0 HA CYS A 32 -1.696 34.494 9.517 1.00 62.14 H new ATOM 0 HB2 CYS A 32 -0.545 32.285 8.941 1.00 14.41 H new ATOM 0 HB3 CYS A 32 -1.664 31.501 10.039 1.00 14.41 H new ATOM 0 HG CYS A 32 -2.381 31.345 7.178 1.00 23.01 H new ATOM 436 N PRO A 33 -3.862 34.492 10.709 1.00 2.45 N ATOM 437 CA PRO A 33 -5.131 34.595 11.435 1.00 32.55 C ATOM 438 C PRO A 33 -6.022 33.376 11.219 1.00 14.31 C ATOM 439 O PRO A 33 -7.069 33.241 11.852 1.00 15.14 O ATOM 440 CB PRO A 33 -5.781 35.845 10.839 1.00 53.41 C ATOM 441 CG PRO A 33 -5.189 35.967 9.477 1.00 10.44 C ATOM 442 CD PRO A 33 -3.784 35.444 9.589 1.00 43.43 C ATOM 0 HA PRO A 33 -4.981 34.650 12.513 1.00 32.55 H new ATOM 0 HB2 PRO A 33 -6.865 35.743 10.792 1.00 53.41 H new ATOM 0 HB3 PRO A 33 -5.570 36.727 11.443 1.00 53.41 H new ATOM 0 HG2 PRO A 33 -5.762 35.393 8.749 1.00 10.44 H new ATOM 0 HG3 PRO A 33 -5.194 37.004 9.141 1.00 10.44 H new ATOM 0 HD2 PRO A 33 -3.462 34.956 8.669 1.00 43.43 H new ATOM 0 HD3 PRO A 33 -3.072 36.244 9.791 1.00 43.43 H new ATOM 450 N ASP A 34 -5.600 32.492 10.322 1.00 53.31 N ATOM 451 CA ASP A 34 -6.360 31.284 10.023 1.00 21.33 C ATOM 452 C ASP A 34 -5.922 30.131 10.921 1.00 31.13 C ATOM 453 O ASP A 34 -6.746 29.503 11.588 1.00 63.34 O ATOM 454 CB ASP A 34 -6.186 30.896 8.554 1.00 40.41 C ATOM 455 CG ASP A 34 -7.492 30.939 7.785 1.00 11.44 C ATOM 456 OD1 ASP A 34 -7.575 31.702 6.800 1.00 33.02 O ATOM 457 OD2 ASP A 34 -8.431 30.211 8.170 1.00 53.24 O ATOM 0 H ASP A 34 -4.736 32.589 9.789 1.00 53.31 H new ATOM 0 HA ASP A 34 -7.413 31.491 10.214 1.00 21.33 H new ATOM 0 HB2 ASP A 34 -5.470 31.571 8.085 1.00 40.41 H new ATOM 0 HB3 ASP A 34 -5.765 29.892 8.494 1.00 40.41 H new ATOM 462 N CYS A 35 -4.622 29.858 10.933 1.00 11.13 N ATOM 463 CA CYS A 35 -4.075 28.779 11.748 1.00 2.12 C ATOM 464 C CYS A 35 -3.207 29.334 12.873 1.00 63.12 C ATOM 465 O CYS A 35 -3.305 28.898 14.019 1.00 0.52 O ATOM 466 CB CYS A 35 -3.256 27.822 10.881 1.00 75.33 C ATOM 467 SG CYS A 35 -2.093 28.645 9.768 1.00 31.00 S ATOM 0 H CYS A 35 -3.927 30.369 10.388 1.00 11.13 H new ATOM 0 HA CYS A 35 -4.908 28.234 12.191 1.00 2.12 H new ATOM 0 HB2 CYS A 35 -2.703 27.144 11.531 1.00 75.33 H new ATOM 0 HB3 CYS A 35 -3.938 27.211 10.289 1.00 75.33 H new ATOM 0 HG CYS A 35 -2.604 28.706 8.574 1.00 31.00 H new ATOM 473 N GLY A 36 -2.355 30.297 12.536 1.00 43.54 N ATOM 474 CA GLY A 36 -1.480 30.895 13.528 1.00 61.24 C ATOM 475 C GLY A 36 -0.058 30.378 13.433 1.00 10.11 C ATOM 476 O GLY A 36 0.694 30.432 14.406 1.00 71.03 O ATOM 0 H GLY A 36 -2.255 30.674 11.594 1.00 43.54 H new ATOM 0 HA2 GLY A 36 -1.479 31.978 13.402 1.00 61.24 H new ATOM 0 HA3 GLY A 36 -1.872 30.691 14.524 1.00 61.24 H new ATOM 480 N GLN A 37 0.310 29.875 12.259 1.00 22.13 N ATOM 481 CA GLN A 37 1.651 29.344 12.043 1.00 10.21 C ATOM 482 C GLN A 37 2.633 30.463 11.711 1.00 14.35 C ATOM 483 O GLN A 37 2.270 31.449 11.070 1.00 62.20 O ATOM 484 CB GLN A 37 1.638 28.311 10.915 1.00 35.34 C ATOM 485 CG GLN A 37 0.737 27.118 11.194 1.00 51.22 C ATOM 486 CD GLN A 37 1.296 26.202 12.265 1.00 54.23 C ATOM 487 OE1 GLN A 37 1.324 26.553 13.445 1.00 61.22 O ATOM 488 NE2 GLN A 37 1.744 25.020 11.858 1.00 11.23 N ATOM 0 H GLN A 37 -0.301 29.824 11.444 1.00 22.13 H new ATOM 0 HA GLN A 37 1.976 28.862 12.965 1.00 10.21 H new ATOM 0 HB2 GLN A 37 1.312 28.795 9.994 1.00 35.34 H new ATOM 0 HB3 GLN A 37 2.655 27.956 10.746 1.00 35.34 H new ATOM 0 HG2 GLN A 37 -0.246 27.474 11.503 1.00 51.22 H new ATOM 0 HG3 GLN A 37 0.596 26.551 10.274 1.00 51.22 H new ATOM 0 HE21 GLN A 37 1.701 24.771 10.870 1.00 11.23 H new ATOM 0 HE22 GLN A 37 2.131 24.361 12.534 1.00 11.23 H new ATOM 497 N GLU A 38 3.876 30.304 12.153 1.00 21.55 N ATOM 498 CA GLU A 38 4.909 31.302 11.904 1.00 40.11 C ATOM 499 C GLU A 38 5.259 31.363 10.420 1.00 45.11 C ATOM 500 O GLU A 38 5.812 30.414 9.862 1.00 11.34 O ATOM 501 CB GLU A 38 6.163 30.987 12.723 1.00 53.03 C ATOM 502 CG GLU A 38 6.911 32.224 13.190 1.00 20.12 C ATOM 503 CD GLU A 38 6.786 32.452 14.684 1.00 30.52 C ATOM 504 OE1 GLU A 38 5.779 32.003 15.271 1.00 41.30 O ATOM 505 OE2 GLU A 38 7.696 33.078 15.266 1.00 1.14 O ATOM 0 H GLU A 38 4.192 29.493 12.685 1.00 21.55 H new ATOM 0 HA GLU A 38 4.520 32.274 12.209 1.00 40.11 H new ATOM 0 HB2 GLU A 38 5.879 30.394 13.593 1.00 53.03 H new ATOM 0 HB3 GLU A 38 6.834 30.372 12.123 1.00 53.03 H new ATOM 0 HG2 GLU A 38 7.965 32.127 12.928 1.00 20.12 H new ATOM 0 HG3 GLU A 38 6.529 33.097 12.660 1.00 20.12 H new ATOM 512 N ILE A 39 4.934 32.485 9.787 1.00 52.01 N ATOM 513 CA ILE A 39 5.214 32.670 8.369 1.00 43.34 C ATOM 514 C ILE A 39 6.400 33.606 8.160 1.00 1.24 C ATOM 515 O ILE A 39 6.339 34.787 8.502 1.00 5.23 O ATOM 516 CB ILE A 39 3.991 33.235 7.622 1.00 5.40 C ATOM 517 CG1 ILE A 39 2.731 32.454 7.999 1.00 51.34 C ATOM 518 CG2 ILE A 39 4.221 33.189 6.119 1.00 73.02 C ATOM 519 CD1 ILE A 39 1.478 32.967 7.324 1.00 41.14 C ATOM 0 H ILE A 39 4.477 33.280 10.234 1.00 52.01 H new ATOM 0 HA ILE A 39 5.454 31.687 7.964 1.00 43.34 H new ATOM 0 HB ILE A 39 3.852 34.275 7.916 1.00 5.40 H new ATOM 0 HG12 ILE A 39 2.871 31.405 7.738 1.00 51.34 H new ATOM 0 HG13 ILE A 39 2.596 32.498 9.080 1.00 51.34 H new ATOM 0 HG21 ILE A 39 3.348 33.591 5.605 1.00 73.02 H new ATOM 0 HG22 ILE A 39 5.098 33.785 5.867 1.00 73.02 H new ATOM 0 HG23 ILE A 39 4.382 32.157 5.807 1.00 73.02 H new ATOM 0 HD11 ILE A 39 0.624 32.367 7.637 1.00 41.14 H new ATOM 0 HD12 ILE A 39 1.313 34.007 7.605 1.00 41.14 H new ATOM 0 HD13 ILE A 39 1.593 32.898 6.242 1.00 41.14 H new ATOM 531 N SER A 40 7.478 33.071 7.596 1.00 74.43 N ATOM 532 CA SER A 40 8.679 33.857 7.343 1.00 2.32 C ATOM 533 C SER A 40 8.925 34.008 5.845 1.00 71.20 C ATOM 534 O SER A 40 9.256 33.041 5.159 1.00 74.42 O ATOM 535 CB SER A 40 9.892 33.202 8.007 1.00 10.42 C ATOM 536 OG SER A 40 9.697 33.066 9.404 1.00 33.21 O ATOM 0 H SER A 40 7.544 32.095 7.305 1.00 74.43 H new ATOM 0 HA SER A 40 8.531 34.849 7.771 1.00 2.32 H new ATOM 0 HB2 SER A 40 10.068 32.222 7.564 1.00 10.42 H new ATOM 0 HB3 SER A 40 10.782 33.802 7.818 1.00 10.42 H new ATOM 0 HG SER A 40 10.485 32.643 9.805 1.00 33.21 H new ATOM 542 N ARG A 41 8.761 35.228 5.345 1.00 73.05 N ATOM 543 CA ARG A 41 8.963 35.506 3.928 1.00 41.32 C ATOM 544 C ARG A 41 10.128 36.470 3.724 1.00 2.42 C ATOM 545 O ARG A 41 10.237 37.483 4.416 1.00 11.34 O ATOM 546 CB ARG A 41 7.690 36.091 3.314 1.00 12.51 C ATOM 547 CG ARG A 41 6.450 35.247 3.562 1.00 5.24 C ATOM 548 CD ARG A 41 5.178 36.061 3.386 1.00 72.30 C ATOM 549 NE ARG A 41 5.073 36.630 2.045 1.00 63.51 N ATOM 550 CZ ARG A 41 4.107 37.461 1.673 1.00 74.04 C ATOM 551 NH1 ARG A 41 3.166 37.819 2.536 1.00 23.22 N ATOM 552 NH2 ARG A 41 4.079 37.937 0.434 1.00 23.32 N ATOM 0 H ARG A 41 8.489 36.040 5.900 1.00 73.05 H new ATOM 0 HA ARG A 41 9.200 34.566 3.430 1.00 41.32 H new ATOM 0 HB2 ARG A 41 7.527 37.089 3.720 1.00 12.51 H new ATOM 0 HB3 ARG A 41 7.834 36.203 2.239 1.00 12.51 H new ATOM 0 HG2 ARG A 41 6.440 34.402 2.874 1.00 5.24 H new ATOM 0 HG3 ARG A 41 6.484 34.836 4.571 1.00 5.24 H new ATOM 0 HD2 ARG A 41 4.313 35.427 3.580 1.00 72.30 H new ATOM 0 HD3 ARG A 41 5.157 36.864 4.123 1.00 72.30 H new ATOM 0 HE ARG A 41 5.781 36.375 1.356 1.00 63.51 H new ATOM 0 HH11 ARG A 41 3.183 37.456 3.489 1.00 23.22 H new ATOM 0 HH12 ARG A 41 2.425 38.458 2.247 1.00 23.22 H new ATOM 0 HH21 ARG A 41 4.800 37.664 -0.234 1.00 23.32 H new ATOM 0 HH22 ARG A 41 3.336 38.575 0.150 1.00 23.32 H new ATOM 566 N CYS A 42 10.996 36.148 2.772 1.00 41.33 N ATOM 567 CA CYS A 42 12.154 36.985 2.478 1.00 42.03 C ATOM 568 C CYS A 42 11.723 38.404 2.123 1.00 44.43 C ATOM 569 O CYS A 42 10.565 38.646 1.783 1.00 62.41 O ATOM 570 CB CYS A 42 12.966 36.383 1.330 1.00 50.33 C ATOM 571 SG CYS A 42 14.698 36.903 1.299 1.00 74.44 S ATOM 0 H CYS A 42 10.920 35.314 2.190 1.00 41.33 H new ATOM 0 HA CYS A 42 12.777 37.027 3.371 1.00 42.03 H new ATOM 0 HB2 CYS A 42 12.925 35.296 1.401 1.00 50.33 H new ATOM 0 HB3 CYS A 42 12.498 36.658 0.385 1.00 50.33 H new ATOM 0 HG CYS A 42 15.302 36.340 0.295 1.00 74.44 H new ATOM 577 N SER A 43 12.663 39.341 2.206 1.00 62.34 N ATOM 578 CA SER A 43 12.380 40.738 1.898 1.00 33.35 C ATOM 579 C SER A 43 11.665 40.865 0.557 1.00 74.43 C ATOM 580 O SER A 43 10.830 41.749 0.366 1.00 75.13 O ATOM 581 CB SER A 43 13.676 41.550 1.877 1.00 14.54 C ATOM 582 OG SER A 43 14.717 40.868 2.554 1.00 70.53 O ATOM 0 H SER A 43 13.627 39.158 2.484 1.00 62.34 H new ATOM 0 HA SER A 43 11.726 41.131 2.677 1.00 33.35 H new ATOM 0 HB2 SER A 43 13.973 41.740 0.846 1.00 14.54 H new ATOM 0 HB3 SER A 43 13.508 42.520 2.345 1.00 14.54 H new ATOM 0 HG SER A 43 15.535 41.407 2.525 1.00 70.53 H new ATOM 588 N LYS A 44 11.999 39.974 -0.371 1.00 35.10 N ATOM 589 CA LYS A 44 11.389 39.983 -1.696 1.00 22.04 C ATOM 590 C LYS A 44 9.867 39.990 -1.594 1.00 43.33 C ATOM 591 O LYS A 44 9.182 40.555 -2.448 1.00 32.22 O ATOM 592 CB LYS A 44 11.852 38.766 -2.501 1.00 15.34 C ATOM 593 CG LYS A 44 13.356 38.703 -2.696 1.00 64.52 C ATOM 594 CD LYS A 44 13.799 39.532 -3.890 1.00 61.52 C ATOM 595 CE LYS A 44 15.225 40.034 -3.722 1.00 12.11 C ATOM 596 NZ LYS A 44 15.611 40.981 -4.805 1.00 33.22 N ATOM 0 H LYS A 44 12.689 39.236 -0.230 1.00 35.10 H new ATOM 0 HA LYS A 44 11.705 40.892 -2.209 1.00 22.04 H new ATOM 0 HB2 LYS A 44 11.521 37.859 -1.995 1.00 15.34 H new ATOM 0 HB3 LYS A 44 11.368 38.781 -3.477 1.00 15.34 H new ATOM 0 HG2 LYS A 44 13.856 39.063 -1.797 1.00 64.52 H new ATOM 0 HG3 LYS A 44 13.662 37.667 -2.838 1.00 64.52 H new ATOM 0 HD2 LYS A 44 13.728 38.932 -4.797 1.00 61.52 H new ATOM 0 HD3 LYS A 44 13.126 40.380 -4.015 1.00 61.52 H new ATOM 0 HE2 LYS A 44 15.325 40.528 -2.755 1.00 12.11 H new ATOM 0 HE3 LYS A 44 15.910 39.186 -3.719 1.00 12.11 H new ATOM 0 HZ1 LYS A 44 16.589 41.300 -4.655 1.00 33.22 H new ATOM 0 HZ2 LYS A 44 15.540 40.503 -5.726 1.00 33.22 H new ATOM 0 HZ3 LYS A 44 14.973 41.802 -4.792 1.00 33.22 H new ATOM 610 N CYS A 45 9.346 39.362 -0.547 1.00 13.25 N ATOM 611 CA CYS A 45 7.904 39.297 -0.334 1.00 1.33 C ATOM 612 C CYS A 45 7.293 40.695 -0.320 1.00 60.44 C ATOM 613 O CYS A 45 6.109 40.868 -0.609 1.00 33.33 O ATOM 614 CB CYS A 45 7.594 38.579 0.980 1.00 15.13 C ATOM 615 SG CYS A 45 7.744 39.626 2.447 1.00 74.30 S ATOM 0 H CYS A 45 9.900 38.890 0.168 1.00 13.25 H new ATOM 0 HA CYS A 45 7.464 38.736 -1.159 1.00 1.33 H new ATOM 0 HB2 CYS A 45 6.581 38.180 0.933 1.00 15.13 H new ATOM 0 HB3 CYS A 45 8.267 37.728 1.084 1.00 15.13 H new ATOM 0 HG CYS A 45 8.992 39.694 2.806 1.00 74.30 H new ATOM 621 N ARG A 46 8.108 41.688 0.018 1.00 44.24 N ATOM 622 CA ARG A 46 7.647 43.070 0.071 1.00 3.25 C ATOM 623 C ARG A 46 6.888 43.440 -1.199 1.00 60.04 C ATOM 624 O ARG A 46 5.927 44.209 -1.160 1.00 61.34 O ATOM 625 CB ARG A 46 8.832 44.018 0.265 1.00 41.44 C ATOM 626 CG ARG A 46 9.346 44.068 1.694 1.00 14.14 C ATOM 627 CD ARG A 46 10.261 45.262 1.916 1.00 20.03 C ATOM 628 NE ARG A 46 11.671 44.884 1.881 1.00 43.34 N ATOM 629 CZ ARG A 46 12.383 44.807 0.762 1.00 45.51 C ATOM 630 NH1 ARG A 46 11.820 45.081 -0.407 1.00 1.24 N ATOM 631 NH2 ARG A 46 13.662 44.457 0.811 1.00 63.22 N ATOM 0 H ARG A 46 9.091 41.562 0.259 1.00 44.24 H new ATOM 0 HA ARG A 46 6.969 43.168 0.919 1.00 3.25 H new ATOM 0 HB2 ARG A 46 9.644 43.710 -0.393 1.00 41.44 H new ATOM 0 HB3 ARG A 46 8.537 45.022 -0.041 1.00 41.44 H new ATOM 0 HG2 ARG A 46 8.503 44.121 2.383 1.00 14.14 H new ATOM 0 HG3 ARG A 46 9.885 43.148 1.920 1.00 14.14 H new ATOM 0 HD2 ARG A 46 10.068 46.014 1.151 1.00 20.03 H new ATOM 0 HD3 ARG A 46 10.032 45.720 2.878 1.00 20.03 H new ATOM 0 HE ARG A 46 12.134 44.667 2.763 1.00 43.34 H new ATOM 0 HH11 ARG A 46 10.838 45.352 -0.449 1.00 1.24 H new ATOM 0 HH12 ARG A 46 12.369 45.021 -1.264 1.00 1.24 H new ATOM 0 HH21 ARG A 46 14.099 44.247 1.708 1.00 63.22 H new ATOM 0 HH22 ARG A 46 14.208 44.398 -0.049 1.00 63.22 H new ATOM 645 N LYS A 47 7.326 42.888 -2.326 1.00 21.02 N ATOM 646 CA LYS A 47 6.689 43.158 -3.609 1.00 52.01 C ATOM 647 C LYS A 47 5.458 42.278 -3.801 1.00 71.23 C ATOM 648 O LYS A 47 4.473 42.698 -4.407 1.00 72.24 O ATOM 649 CB LYS A 47 7.679 42.925 -4.753 1.00 11.34 C ATOM 650 CG LYS A 47 8.470 44.165 -5.134 1.00 31.51 C ATOM 651 CD LYS A 47 9.433 43.882 -6.275 1.00 2.13 C ATOM 652 CE LYS A 47 10.182 45.137 -6.696 1.00 10.34 C ATOM 653 NZ LYS A 47 11.096 45.623 -5.625 1.00 50.20 N ATOM 0 H LYS A 47 8.120 42.250 -2.376 1.00 21.02 H new ATOM 0 HA LYS A 47 6.373 44.201 -3.617 1.00 52.01 H new ATOM 0 HB2 LYS A 47 8.373 42.135 -4.466 1.00 11.34 H new ATOM 0 HB3 LYS A 47 7.134 42.569 -5.627 1.00 11.34 H new ATOM 0 HG2 LYS A 47 7.784 44.961 -5.424 1.00 31.51 H new ATOM 0 HG3 LYS A 47 9.026 44.524 -4.268 1.00 31.51 H new ATOM 0 HD2 LYS A 47 10.146 43.117 -5.969 1.00 2.13 H new ATOM 0 HD3 LYS A 47 8.882 43.483 -7.127 1.00 2.13 H new ATOM 0 HE2 LYS A 47 10.757 44.931 -7.599 1.00 10.34 H new ATOM 0 HE3 LYS A 47 9.466 45.920 -6.946 1.00 10.34 H new ATOM 0 HZ1 LYS A 47 11.697 46.384 -6.001 1.00 50.20 H new ATOM 0 HZ2 LYS A 47 10.535 45.987 -4.828 1.00 50.20 H new ATOM 0 HZ3 LYS A 47 11.695 44.838 -5.297 1.00 50.20 H new ATOM 667 N GLN A 48 5.522 41.057 -3.280 1.00 70.20 N ATOM 668 CA GLN A 48 4.412 40.119 -3.394 1.00 75.23 C ATOM 669 C GLN A 48 3.353 40.396 -2.332 1.00 22.13 C ATOM 670 O GLN A 48 2.338 39.703 -2.257 1.00 3.31 O ATOM 671 CB GLN A 48 4.916 38.680 -3.266 1.00 1.43 C ATOM 672 CG GLN A 48 3.905 37.638 -3.715 1.00 53.43 C ATOM 673 CD GLN A 48 4.560 36.404 -4.303 1.00 2.30 C ATOM 674 OE1 GLN A 48 5.473 36.503 -5.124 1.00 55.21 O ATOM 675 NE2 GLN A 48 4.098 35.232 -3.885 1.00 31.14 N ATOM 0 H GLN A 48 6.331 40.694 -2.775 1.00 70.20 H new ATOM 0 HA GLN A 48 3.958 40.251 -4.376 1.00 75.23 H new ATOM 0 HB2 GLN A 48 5.826 38.569 -3.856 1.00 1.43 H new ATOM 0 HB3 GLN A 48 5.185 38.489 -2.227 1.00 1.43 H new ATOM 0 HG2 GLN A 48 3.288 37.347 -2.865 1.00 53.43 H new ATOM 0 HG3 GLN A 48 3.239 38.079 -4.457 1.00 53.43 H new ATOM 0 HE21 GLN A 48 3.340 35.196 -3.203 1.00 31.14 H new ATOM 0 HE22 GLN A 48 4.501 34.367 -4.245 1.00 31.14 H new ATOM 684 N SER A 49 3.598 41.413 -1.511 1.00 75.23 N ATOM 685 CA SER A 49 2.667 41.779 -0.450 1.00 23.13 C ATOM 686 C SER A 49 1.267 42.009 -1.010 1.00 1.41 C ATOM 687 O SER A 49 0.268 41.744 -0.342 1.00 44.33 O ATOM 688 CB SER A 49 3.154 43.037 0.272 1.00 53.20 C ATOM 689 OG SER A 49 4.516 42.917 0.645 1.00 55.13 O ATOM 0 H SER A 49 4.433 41.997 -1.560 1.00 75.23 H new ATOM 0 HA SER A 49 2.623 40.954 0.261 1.00 23.13 H new ATOM 0 HB2 SER A 49 3.026 43.904 -0.376 1.00 53.20 H new ATOM 0 HB3 SER A 49 2.545 43.210 1.159 1.00 53.20 H new ATOM 0 HG SER A 49 5.025 43.667 0.272 1.00 55.13 H new ATOM 695 N ASN A 50 1.204 42.505 -2.241 1.00 55.34 N ATOM 696 CA ASN A 50 -0.074 42.773 -2.893 1.00 23.33 C ATOM 697 C ASN A 50 -0.976 41.543 -2.846 1.00 50.30 C ATOM 698 O ASN A 50 -2.198 41.660 -2.748 1.00 54.04 O ATOM 699 CB ASN A 50 0.150 43.200 -4.345 1.00 2.03 C ATOM 700 CG ASN A 50 1.212 44.275 -4.474 1.00 14.32 C ATOM 701 OD1 ASN A 50 2.198 44.106 -5.191 1.00 2.55 O ATOM 702 ND2 ASN A 50 1.013 45.389 -3.778 1.00 23.22 N ATOM 0 H ASN A 50 2.022 42.730 -2.808 1.00 55.34 H new ATOM 0 HA ASN A 50 -0.566 43.584 -2.355 1.00 23.33 H new ATOM 0 HB2 ASN A 50 0.442 42.332 -4.935 1.00 2.03 H new ATOM 0 HB3 ASN A 50 -0.788 43.568 -4.762 1.00 2.03 H new ATOM 0 HD21 ASN A 50 1.693 46.148 -3.825 1.00 23.22 H new ATOM 0 HD22 ASN A 50 0.181 45.485 -3.196 1.00 23.22 H new ATOM 709 N LEU A 51 -0.366 40.365 -2.916 1.00 3.52 N ATOM 710 CA LEU A 51 -1.113 39.113 -2.881 1.00 12.22 C ATOM 711 C LEU A 51 -0.244 37.974 -2.358 1.00 5.42 C ATOM 712 O LEU A 51 0.784 37.642 -2.949 1.00 41.53 O ATOM 713 CB LEU A 51 -1.638 38.770 -4.276 1.00 44.22 C ATOM 714 CG LEU A 51 -2.894 37.900 -4.326 1.00 24.50 C ATOM 715 CD1 LEU A 51 -2.619 36.531 -3.722 1.00 43.12 C ATOM 716 CD2 LEU A 51 -4.045 38.582 -3.602 1.00 41.42 C ATOM 0 H LEU A 51 0.644 40.251 -2.997 1.00 3.52 H new ATOM 0 HA LEU A 51 -1.957 39.242 -2.203 1.00 12.22 H new ATOM 0 HB2 LEU A 51 -1.844 39.701 -4.804 1.00 44.22 H new ATOM 0 HB3 LEU A 51 -0.846 38.261 -4.825 1.00 44.22 H new ATOM 0 HG LEU A 51 -3.177 37.764 -5.370 1.00 24.50 H new ATOM 0 HD11 LEU A 51 -3.524 35.925 -3.766 1.00 43.12 H new ATOM 0 HD12 LEU A 51 -1.825 36.038 -4.283 1.00 43.12 H new ATOM 0 HD13 LEU A 51 -2.310 36.647 -2.683 1.00 43.12 H new ATOM 0 HD21 LEU A 51 -4.930 37.948 -3.648 1.00 41.42 H new ATOM 0 HD22 LEU A 51 -3.772 38.749 -2.560 1.00 41.42 H new ATOM 0 HD23 LEU A 51 -4.259 39.539 -4.078 1.00 41.42 H new ATOM 728 N TYR A 52 -0.663 37.378 -1.247 1.00 53.54 N ATOM 729 CA TYR A 52 0.077 36.277 -0.645 1.00 22.45 C ATOM 730 C TYR A 52 -0.851 35.112 -0.316 1.00 33.44 C ATOM 731 O TYR A 52 -2.066 35.205 -0.488 1.00 60.35 O ATOM 732 CB TYR A 52 0.791 36.748 0.623 1.00 24.24 C ATOM 733 CG TYR A 52 -0.126 36.893 1.817 1.00 62.33 C ATOM 734 CD1 TYR A 52 -1.138 37.845 1.829 1.00 64.23 C ATOM 735 CD2 TYR A 52 0.019 36.077 2.932 1.00 70.41 C ATOM 736 CE1 TYR A 52 -1.977 37.981 2.917 1.00 12.02 C ATOM 737 CE2 TYR A 52 -0.817 36.205 4.024 1.00 30.32 C ATOM 738 CZ TYR A 52 -1.813 37.159 4.012 1.00 32.33 C ATOM 739 OH TYR A 52 -2.648 37.290 5.098 1.00 55.31 O ATOM 0 H TYR A 52 -1.512 37.640 -0.745 1.00 53.54 H new ATOM 0 HA TYR A 52 0.819 35.934 -1.366 1.00 22.45 H new ATOM 0 HB2 TYR A 52 1.583 36.040 0.868 1.00 24.24 H new ATOM 0 HB3 TYR A 52 1.270 37.707 0.425 1.00 24.24 H new ATOM 0 HD1 TYR A 52 -1.271 38.490 0.973 1.00 64.23 H new ATOM 0 HD2 TYR A 52 0.799 35.330 2.945 1.00 70.41 H new ATOM 0 HE1 TYR A 52 -2.758 38.727 2.911 1.00 12.02 H new ATOM 0 HE2 TYR A 52 -0.691 35.562 4.882 1.00 30.32 H new ATOM 0 HH TYR A 52 -2.399 36.635 5.783 1.00 55.31 H new ATOM 749 N GLU A 53 -0.269 34.015 0.160 1.00 0.43 N ATOM 750 CA GLU A 53 -1.044 32.832 0.514 1.00 62.34 C ATOM 751 C GLU A 53 -0.280 31.957 1.503 1.00 24.40 C ATOM 752 O GLU A 53 0.858 31.560 1.247 1.00 1.13 O ATOM 753 CB GLU A 53 -1.384 32.024 -0.741 1.00 11.50 C ATOM 754 CG GLU A 53 -2.113 30.724 -0.449 1.00 22.44 C ATOM 755 CD GLU A 53 -2.221 29.829 -1.668 1.00 73.11 C ATOM 756 OE1 GLU A 53 -1.481 30.065 -2.645 1.00 62.34 O ATOM 757 OE2 GLU A 53 -3.047 28.892 -1.644 1.00 51.33 O ATOM 0 H GLU A 53 0.736 33.922 0.309 1.00 0.43 H new ATOM 0 HA GLU A 53 -1.969 33.163 0.987 1.00 62.34 H new ATOM 0 HB2 GLU A 53 -1.999 32.636 -1.401 1.00 11.50 H new ATOM 0 HB3 GLU A 53 -0.463 31.801 -1.280 1.00 11.50 H new ATOM 0 HG2 GLU A 53 -1.591 30.189 0.344 1.00 22.44 H new ATOM 0 HG3 GLU A 53 -3.113 30.948 -0.078 1.00 22.44 H new ATOM 764 N CYS A 54 -0.912 31.660 2.633 1.00 55.24 N ATOM 765 CA CYS A 54 -0.293 30.833 3.662 1.00 4.30 C ATOM 766 C CYS A 54 -0.054 29.416 3.151 1.00 50.45 C ATOM 767 O CYS A 54 -0.989 28.658 2.891 1.00 44.25 O ATOM 768 CB CYS A 54 -1.171 30.796 4.913 1.00 35.30 C ATOM 769 SG CYS A 54 -0.435 29.909 6.306 1.00 1.33 S ATOM 0 H CYS A 54 -1.854 31.980 2.860 1.00 55.24 H new ATOM 0 HA CYS A 54 0.670 31.275 3.917 1.00 4.30 H new ATOM 0 HB2 CYS A 54 -1.388 31.819 5.221 1.00 35.30 H new ATOM 0 HB3 CYS A 54 -2.123 30.329 4.662 1.00 35.30 H new ATOM 0 HG CYS A 54 0.854 29.847 6.148 1.00 1.33 H new ATOM 775 N PRO A 55 1.227 29.049 3.000 1.00 3.14 N ATOM 776 CA PRO A 55 1.619 27.722 2.518 1.00 71.45 C ATOM 777 C PRO A 55 1.321 26.624 3.533 1.00 1.15 C ATOM 778 O PRO A 55 1.390 25.436 3.216 1.00 12.45 O ATOM 779 CB PRO A 55 3.128 27.854 2.300 1.00 3.15 C ATOM 780 CG PRO A 55 3.550 28.944 3.225 1.00 73.40 C ATOM 781 CD PRO A 55 2.392 29.901 3.291 1.00 4.41 C ATOM 0 HA PRO A 55 1.069 27.436 1.622 1.00 71.45 H new ATOM 0 HB2 PRO A 55 3.644 26.921 2.526 1.00 3.15 H new ATOM 0 HB3 PRO A 55 3.358 28.103 1.264 1.00 3.15 H new ATOM 0 HG2 PRO A 55 3.786 28.548 4.213 1.00 73.40 H new ATOM 0 HG3 PRO A 55 4.448 29.442 2.858 1.00 73.40 H new ATOM 0 HD2 PRO A 55 2.313 30.368 4.273 1.00 4.41 H new ATOM 0 HD3 PRO A 55 2.494 30.705 2.562 1.00 4.41 H new ATOM 789 N ASP A 56 0.990 27.029 4.755 1.00 60.14 N ATOM 790 CA ASP A 56 0.680 26.079 5.817 1.00 1.31 C ATOM 791 C ASP A 56 -0.750 25.565 5.686 1.00 71.21 C ATOM 792 O ASP A 56 -0.979 24.359 5.581 1.00 13.31 O ATOM 793 CB ASP A 56 0.877 26.731 7.187 1.00 41.45 C ATOM 794 CG ASP A 56 2.129 27.585 7.247 1.00 72.33 C ATOM 795 OD1 ASP A 56 2.049 28.721 7.759 1.00 34.00 O ATOM 796 OD2 ASP A 56 3.189 27.116 6.782 1.00 32.14 O ATOM 0 H ASP A 56 0.930 28.008 5.034 1.00 60.14 H new ATOM 0 HA ASP A 56 1.361 25.233 5.724 1.00 1.31 H new ATOM 0 HB2 ASP A 56 0.009 27.347 7.421 1.00 41.45 H new ATOM 0 HB3 ASP A 56 0.933 25.955 7.951 1.00 41.45 H new ATOM 801 N CYS A 57 -1.707 26.486 5.694 1.00 74.44 N ATOM 802 CA CYS A 57 -3.116 26.125 5.577 1.00 30.04 C ATOM 803 C CYS A 57 -3.663 26.505 4.205 1.00 31.23 C ATOM 804 O CYS A 57 -4.871 26.653 4.027 1.00 52.43 O ATOM 805 CB CYS A 57 -3.932 26.812 6.673 1.00 1.23 C ATOM 806 SG CYS A 57 -3.848 28.618 6.634 1.00 61.13 S ATOM 0 H CYS A 57 -1.534 27.487 5.780 1.00 74.44 H new ATOM 0 HA CYS A 57 -3.200 25.045 5.694 1.00 30.04 H new ATOM 0 HB2 CYS A 57 -4.974 26.505 6.581 1.00 1.23 H new ATOM 0 HB3 CYS A 57 -3.581 26.464 7.644 1.00 1.23 H new ATOM 0 HG CYS A 57 -2.607 28.993 6.540 1.00 61.13 H new ATOM 812 N GLY A 58 -2.764 26.662 3.238 1.00 12.22 N ATOM 813 CA GLY A 58 -3.176 27.025 1.895 1.00 42.42 C ATOM 814 C GLY A 58 -4.232 28.112 1.886 1.00 14.21 C ATOM 815 O GLY A 58 -5.194 28.047 1.120 1.00 42.33 O ATOM 0 H GLY A 58 -1.758 26.544 3.361 1.00 12.22 H new ATOM 0 HA2 GLY A 58 -2.307 27.363 1.331 1.00 42.42 H new ATOM 0 HA3 GLY A 58 -3.563 26.142 1.386 1.00 42.42 H new ATOM 819 N PHE A 59 -4.056 29.114 2.742 1.00 60.35 N ATOM 820 CA PHE A 59 -5.004 30.218 2.831 1.00 3.34 C ATOM 821 C PHE A 59 -4.593 31.364 1.910 1.00 31.44 C ATOM 822 O PHE A 59 -3.573 32.016 2.131 1.00 53.11 O ATOM 823 CB PHE A 59 -5.101 30.719 4.274 1.00 22.20 C ATOM 824 CG PHE A 59 -5.903 31.981 4.418 1.00 22.41 C ATOM 825 CD1 PHE A 59 -7.159 32.088 3.844 1.00 50.25 C ATOM 826 CD2 PHE A 59 -5.400 33.059 5.128 1.00 52.43 C ATOM 827 CE1 PHE A 59 -7.900 33.248 3.974 1.00 21.35 C ATOM 828 CE2 PHE A 59 -6.137 34.221 5.262 1.00 5.24 C ATOM 829 CZ PHE A 59 -7.387 34.316 4.684 1.00 33.00 C ATOM 0 H PHE A 59 -3.266 29.184 3.383 1.00 60.35 H new ATOM 0 HA PHE A 59 -5.980 29.852 2.513 1.00 3.34 H new ATOM 0 HB2 PHE A 59 -5.550 29.940 4.891 1.00 22.20 H new ATOM 0 HB3 PHE A 59 -4.096 30.891 4.659 1.00 22.20 H new ATOM 0 HD1 PHE A 59 -7.564 31.255 3.288 1.00 50.25 H new ATOM 0 HD2 PHE A 59 -4.422 32.991 5.581 1.00 52.43 H new ATOM 0 HE1 PHE A 59 -8.878 33.319 3.521 1.00 21.35 H new ATOM 0 HE2 PHE A 59 -5.735 35.054 5.819 1.00 5.24 H new ATOM 0 HZ PHE A 59 -7.963 35.224 4.787 1.00 33.00 H new ATOM 839 N MET A 60 -5.395 31.601 0.877 1.00 20.24 N ATOM 840 CA MET A 60 -5.116 32.667 -0.077 1.00 42.31 C ATOM 841 C MET A 60 -5.606 34.012 0.451 1.00 22.21 C ATOM 842 O MET A 60 -6.782 34.171 0.774 1.00 11.14 O ATOM 843 CB MET A 60 -5.777 32.363 -1.423 1.00 35.15 C ATOM 844 CG MET A 60 -5.238 31.112 -2.096 1.00 21.52 C ATOM 845 SD MET A 60 -4.323 31.475 -3.607 1.00 14.13 S ATOM 846 CE MET A 60 -5.653 31.510 -4.807 1.00 5.42 C ATOM 0 H MET A 60 -6.243 31.069 0.680 1.00 20.24 H new ATOM 0 HA MET A 60 -4.036 32.722 -0.215 1.00 42.31 H new ATOM 0 HB2 MET A 60 -6.851 32.251 -1.274 1.00 35.15 H new ATOM 0 HB3 MET A 60 -5.634 33.214 -2.089 1.00 35.15 H new ATOM 0 HG2 MET A 60 -4.587 30.582 -1.401 1.00 21.52 H new ATOM 0 HG3 MET A 60 -6.067 30.444 -2.330 1.00 21.52 H new ATOM 0 HE1 MET A 60 -5.246 31.724 -5.795 1.00 5.42 H new ATOM 0 HE2 MET A 60 -6.154 30.542 -4.823 1.00 5.42 H new ATOM 0 HE3 MET A 60 -6.369 32.285 -4.534 1.00 5.42 H new ATOM 856 N GLY A 61 -4.695 34.977 0.536 1.00 31.15 N ATOM 857 CA GLY A 61 -5.055 36.295 1.027 1.00 65.33 C ATOM 858 C GLY A 61 -4.500 37.407 0.159 1.00 55.12 C ATOM 859 O GLY A 61 -3.734 37.171 -0.776 1.00 13.43 O ATOM 0 H GLY A 61 -3.715 34.870 0.274 1.00 31.15 H new ATOM 0 HA2 GLY A 61 -6.141 36.379 1.070 1.00 65.33 H new ATOM 0 HA3 GLY A 61 -4.685 36.414 2.045 1.00 65.33 H new ATOM 863 N PRO A 62 -4.892 38.653 0.465 1.00 30.12 N ATOM 864 CA PRO A 62 -4.442 39.831 -0.283 1.00 32.43 C ATOM 865 C PRO A 62 -2.965 40.133 -0.054 1.00 13.42 C ATOM 866 O PRO A 62 -2.604 40.821 0.901 1.00 65.00 O ATOM 867 CB PRO A 62 -5.312 40.959 0.276 1.00 53.21 C ATOM 868 CG PRO A 62 -5.690 40.505 1.644 1.00 42.04 C ATOM 869 CD PRO A 62 -5.804 39.008 1.566 1.00 64.41 C ATOM 0 HA PRO A 62 -4.540 39.693 -1.360 1.00 32.43 H new ATOM 0 HB2 PRO A 62 -4.765 41.901 0.309 1.00 53.21 H new ATOM 0 HB3 PRO A 62 -6.193 41.123 -0.344 1.00 53.21 H new ATOM 0 HG2 PRO A 62 -4.938 40.802 2.375 1.00 42.04 H new ATOM 0 HG3 PRO A 62 -6.633 40.953 1.957 1.00 42.04 H new ATOM 0 HD2 PRO A 62 -5.508 38.533 2.502 1.00 64.41 H new ATOM 0 HD3 PRO A 62 -6.827 38.693 1.358 1.00 64.41 H new