USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=18 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 157:sc= 0.608 USER MOD Set 1.2: A 35 CYS SG : rot -99:sc= 0.734 USER MOD Set 1.3: A 54 CYS SG : rot 60:sc= 1.22 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 0.98 USER MOD Set 2.1: A 15 CYS SG : rot -176:sc= 1.22 USER MOD Set 2.2: A 17 SER OG : rot -76:sc= 0.879 USER MOD Set 2.3: A 18 CYS SG : rot 180:sc= 0 USER MOD Set 2.4: A 45 CYS SG : rot 108:sc= -0.201 USER MOD Single : A 13 HIS : no HE2:sc= -0.608 K(o=-0.61,f=-1.9!) USER MOD Single : A 14 GLN : amide:sc= -0.0586 K(o=-0.059,f=-1.3) USER MOD Single : A 21 ASN : amide:sc= 0.342 K(o=0.34,f=-2.7!) USER MOD Single : A 25 MET CE :methyl -127:sc= -0.62 (180deg=-1.96!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN :FLIP amide:sc= 0.0512 F(o=-0.78,f=0.051) USER MOD Single : A 40 SER OG : rot 9:sc= 1.44 USER MOD Single : A 42 CYS SG : rot -169:sc= -1.58 USER MOD Single : A 43 SER OG : rot 180:sc= -0.105 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0402 X(o=-0.04,f=-0.029) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.0018) 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 7.110 24.590 5.710 1.00 71.11 N ATOM 163 CA HIS A 13 7.221 26.042 5.633 1.00 54.25 C ATOM 164 C HIS A 13 7.809 26.472 4.292 1.00 70.41 C ATOM 165 O HIS A 13 8.970 26.191 3.995 1.00 10.15 O ATOM 166 CB HIS A 13 8.088 26.570 6.776 1.00 54.32 C ATOM 167 CG HIS A 13 7.302 26.980 7.983 1.00 30.45 C ATOM 168 ND1 HIS A 13 7.775 27.872 8.923 1.00 63.55 N ATOM 169 CD2 HIS A 13 6.068 26.615 8.402 1.00 34.31 C ATOM 170 CE1 HIS A 13 6.867 28.036 9.867 1.00 11.24 C ATOM 171 NE2 HIS A 13 5.821 27.285 9.575 1.00 73.20 N ATOM 0 HA HIS A 13 6.220 26.463 5.722 1.00 54.25 H new ATOM 0 HB2 HIS A 13 8.804 25.800 7.063 1.00 54.32 H new ATOM 0 HB3 HIS A 13 8.664 27.424 6.420 1.00 54.32 H new ATOM 0 HD1 HIS A 13 8.684 28.333 8.893 1.00 63.55 H new ATOM 0 HD2 HIS A 13 5.401 25.925 7.906 1.00 34.31 H new ATOM 0 HE1 HIS A 13 6.963 28.676 10.732 1.00 11.24 H new ATOM 179 N GLN A 14 7.000 27.152 3.487 1.00 53.14 N ATOM 180 CA GLN A 14 7.441 27.618 2.177 1.00 14.23 C ATOM 181 C GLN A 14 6.968 29.045 1.920 1.00 52.12 C ATOM 182 O GLN A 14 6.122 29.569 2.645 1.00 15.30 O ATOM 183 CB GLN A 14 6.919 26.689 1.080 1.00 52.54 C ATOM 184 CG GLN A 14 7.885 25.573 0.717 1.00 50.31 C ATOM 185 CD GLN A 14 7.184 24.359 0.139 1.00 1.53 C ATOM 186 OE1 GLN A 14 5.990 24.401 -0.158 1.00 71.21 O ATOM 187 NE2 GLN A 14 7.925 23.269 -0.023 1.00 13.31 N ATOM 0 H GLN A 14 6.036 27.393 3.718 1.00 53.14 H new ATOM 0 HA GLN A 14 8.531 27.608 2.163 1.00 14.23 H new ATOM 0 HB2 GLN A 14 5.976 26.250 1.406 1.00 52.54 H new ATOM 0 HB3 GLN A 14 6.706 27.278 0.188 1.00 52.54 H new ATOM 0 HG2 GLN A 14 8.611 25.947 -0.005 1.00 50.31 H new ATOM 0 HG3 GLN A 14 8.443 25.277 1.606 1.00 50.31 H new ATOM 0 HE21 GLN A 14 8.911 23.280 0.237 1.00 13.31 H new ATOM 0 HE22 GLN A 14 7.508 22.421 -0.407 1.00 13.31 H new ATOM 196 N CYS A 15 7.519 29.668 0.884 1.00 24.13 N ATOM 197 CA CYS A 15 7.155 31.035 0.532 1.00 53.53 C ATOM 198 C CYS A 15 5.742 31.091 -0.041 1.00 0.14 C ATOM 199 O CYS A 15 5.343 30.228 -0.823 1.00 3.31 O ATOM 200 CB CYS A 15 8.150 31.606 -0.479 1.00 4.50 C ATOM 201 SG CYS A 15 8.099 33.408 -0.629 1.00 73.44 S ATOM 0 H CYS A 15 8.220 29.248 0.273 1.00 24.13 H new ATOM 0 HA CYS A 15 7.184 31.637 1.440 1.00 53.53 H new ATOM 0 HB2 CYS A 15 9.157 31.305 -0.191 1.00 4.50 H new ATOM 0 HB3 CYS A 15 7.952 31.165 -1.456 1.00 4.50 H new ATOM 0 HG CYS A 15 8.916 33.789 -1.566 1.00 73.44 H new ATOM 207 N VAL A 16 4.988 32.112 0.356 1.00 21.41 N ATOM 208 CA VAL A 16 3.619 32.280 -0.117 1.00 22.14 C ATOM 209 C VAL A 16 3.593 32.759 -1.564 1.00 15.34 C ATOM 210 O VAL A 16 2.625 32.526 -2.288 1.00 20.11 O ATOM 211 CB VAL A 16 2.842 33.281 0.759 1.00 42.02 C ATOM 212 CG1 VAL A 16 2.836 32.828 2.211 1.00 43.51 C ATOM 213 CG2 VAL A 16 3.437 34.675 0.629 1.00 53.24 C ATOM 0 H VAL A 16 5.302 32.835 1.004 1.00 21.41 H new ATOM 0 HA VAL A 16 3.139 31.304 -0.052 1.00 22.14 H new ATOM 0 HB VAL A 16 1.810 33.317 0.411 1.00 42.02 H new ATOM 0 HG11 VAL A 16 2.283 33.548 2.814 1.00 43.51 H new ATOM 0 HG12 VAL A 16 2.360 31.850 2.285 1.00 43.51 H new ATOM 0 HG13 VAL A 16 3.861 32.761 2.576 1.00 43.51 H new ATOM 0 HG21 VAL A 16 2.876 35.370 1.254 1.00 53.24 H new ATOM 0 HG22 VAL A 16 4.479 34.657 0.950 1.00 53.24 H new ATOM 0 HG23 VAL A 16 3.383 34.998 -0.411 1.00 53.24 H new ATOM 223 N SER A 17 4.662 33.431 -1.979 1.00 21.44 N ATOM 224 CA SER A 17 4.760 33.946 -3.339 1.00 44.30 C ATOM 225 C SER A 17 5.125 32.833 -4.317 1.00 13.41 C ATOM 226 O SER A 17 4.528 32.713 -5.388 1.00 3.13 O ATOM 227 CB SER A 17 5.803 35.064 -3.409 1.00 71.12 C ATOM 228 OG SER A 17 7.114 34.533 -3.494 1.00 2.51 O ATOM 0 H SER A 17 5.472 33.631 -1.393 1.00 21.44 H new ATOM 0 HA SER A 17 3.787 34.348 -3.620 1.00 44.30 H new ATOM 0 HB2 SER A 17 5.606 35.696 -4.275 1.00 71.12 H new ATOM 0 HB3 SER A 17 5.721 35.698 -2.526 1.00 71.12 H new ATOM 0 HG SER A 17 7.390 34.200 -2.614 1.00 2.51 H new ATOM 234 N CYS A 18 6.107 32.023 -3.941 1.00 24.41 N ATOM 235 CA CYS A 18 6.553 30.919 -4.784 1.00 42.12 C ATOM 236 C CYS A 18 6.553 29.607 -4.007 1.00 63.32 C ATOM 237 O CYS A 18 5.666 28.772 -4.179 1.00 22.25 O ATOM 238 CB CYS A 18 7.953 31.202 -5.332 1.00 72.30 C ATOM 239 SG CYS A 18 7.995 32.445 -6.644 1.00 72.02 S ATOM 0 H CYS A 18 6.610 32.109 -3.058 1.00 24.41 H new ATOM 0 HA CYS A 18 5.857 30.826 -5.617 1.00 42.12 H new ATOM 0 HB2 CYS A 18 8.592 31.532 -4.513 1.00 72.30 H new ATOM 0 HB3 CYS A 18 8.377 30.273 -5.713 1.00 72.30 H new ATOM 0 HG CYS A 18 9.221 32.616 -7.040 1.00 72.02 H new ATOM 245 N GLY A 19 7.557 29.431 -3.153 1.00 33.24 N ATOM 246 CA GLY A 19 7.655 28.217 -2.363 1.00 72.03 C ATOM 247 C GLY A 19 9.085 27.884 -1.987 1.00 11.00 C ATOM 248 O GLY A 19 9.479 26.717 -1.989 1.00 53.34 O ATOM 0 H GLY A 19 8.304 30.107 -2.994 1.00 33.24 H new ATOM 0 HA2 GLY A 19 7.061 28.328 -1.456 1.00 72.03 H new ATOM 0 HA3 GLY A 19 7.227 27.386 -2.924 1.00 72.03 H new ATOM 252 N ILE A 20 9.864 28.911 -1.664 1.00 64.45 N ATOM 253 CA ILE A 20 11.259 28.721 -1.285 1.00 71.41 C ATOM 254 C ILE A 20 11.379 27.794 -0.080 1.00 65.32 C ATOM 255 O ILE A 20 10.551 27.830 0.829 1.00 64.03 O ATOM 256 CB ILE A 20 11.941 30.062 -0.957 1.00 31.10 C ATOM 257 CG1 ILE A 20 11.911 30.986 -2.176 1.00 63.33 C ATOM 258 CG2 ILE A 20 13.372 29.830 -0.496 1.00 61.31 C ATOM 259 CD1 ILE A 20 10.880 32.088 -2.075 1.00 31.52 C ATOM 0 H ILE A 20 9.553 29.882 -1.657 1.00 64.45 H new ATOM 0 HA ILE A 20 11.760 28.268 -2.141 1.00 71.41 H new ATOM 0 HB ILE A 20 11.393 30.543 -0.147 1.00 31.10 H new ATOM 0 HG12 ILE A 20 12.897 31.433 -2.307 1.00 63.33 H new ATOM 0 HG13 ILE A 20 11.709 30.392 -3.067 1.00 63.33 H new ATOM 0 HG21 ILE A 20 13.841 30.787 -0.268 1.00 61.31 H new ATOM 0 HG22 ILE A 20 13.370 29.205 0.397 1.00 61.31 H new ATOM 0 HG23 ILE A 20 13.933 29.331 -1.286 1.00 61.31 H new ATOM 0 HD11 ILE A 20 10.916 32.703 -2.974 1.00 31.52 H new ATOM 0 HD12 ILE A 20 9.887 31.649 -1.975 1.00 31.52 H new ATOM 0 HD13 ILE A 20 11.093 32.707 -1.203 1.00 31.52 H new ATOM 271 N ASN A 21 12.418 26.965 -0.080 1.00 23.41 N ATOM 272 CA ASN A 21 12.649 26.028 1.014 1.00 14.33 C ATOM 273 C ASN A 21 13.240 26.743 2.226 1.00 34.40 C ATOM 274 O ASN A 21 14.359 26.449 2.647 1.00 32.03 O ATOM 275 CB ASN A 21 13.585 24.905 0.564 1.00 52.24 C ATOM 276 CG ASN A 21 14.843 25.432 -0.099 1.00 1.22 C ATOM 277 OD1 ASN A 21 14.798 25.965 -1.208 1.00 13.14 O ATOM 278 ND2 ASN A 21 15.975 25.285 0.580 1.00 31.00 N ATOM 0 H ASN A 21 13.113 26.923 -0.825 1.00 23.41 H new ATOM 0 HA ASN A 21 11.689 25.598 1.299 1.00 14.33 H new ATOM 0 HB2 ASN A 21 13.859 24.297 1.426 1.00 52.24 H new ATOM 0 HB3 ASN A 21 13.057 24.252 -0.131 1.00 52.24 H new ATOM 0 HD21 ASN A 21 16.854 25.620 0.185 1.00 31.00 H new ATOM 0 HD22 ASN A 21 15.966 24.837 1.496 1.00 31.00 H new ATOM 285 N ILE A 22 12.480 27.680 2.782 1.00 52.43 N ATOM 286 CA ILE A 22 12.927 28.435 3.946 1.00 65.13 C ATOM 287 C ILE A 22 12.333 27.868 5.230 1.00 21.44 C ATOM 288 O ILE A 22 12.008 28.610 6.156 1.00 33.14 O ATOM 289 CB ILE A 22 12.549 29.923 3.832 1.00 54.34 C ATOM 290 CG1 ILE A 22 11.045 30.072 3.590 1.00 1.21 C ATOM 291 CG2 ILE A 22 13.339 30.587 2.713 1.00 35.34 C ATOM 292 CD1 ILE A 22 10.571 31.509 3.600 1.00 32.43 C ATOM 0 H ILE A 22 11.552 27.935 2.445 1.00 52.43 H new ATOM 0 HA ILE A 22 14.013 28.347 3.981 1.00 65.13 H new ATOM 0 HB ILE A 22 12.799 30.419 4.770 1.00 54.34 H new ATOM 0 HG12 ILE A 22 10.793 29.621 2.630 1.00 1.21 H new ATOM 0 HG13 ILE A 22 10.505 29.514 4.355 1.00 1.21 H new ATOM 0 HG21 ILE A 22 13.060 31.639 2.645 1.00 35.34 H new ATOM 0 HG22 ILE A 22 14.405 30.507 2.924 1.00 35.34 H new ATOM 0 HG23 ILE A 22 13.118 30.091 1.768 1.00 35.34 H new ATOM 0 HD11 ILE A 22 9.496 31.539 3.422 1.00 32.43 H new ATOM 0 HD12 ILE A 22 10.791 31.958 4.568 1.00 32.43 H new ATOM 0 HD13 ILE A 22 11.084 32.067 2.816 1.00 32.43 H new ATOM 304 N ALA A 23 12.196 26.547 5.280 1.00 61.45 N ATOM 305 CA ALA A 23 11.645 25.879 6.452 1.00 32.11 C ATOM 306 C ALA A 23 12.529 26.098 7.675 1.00 11.10 C ATOM 307 O ALA A 23 13.680 25.664 7.707 1.00 14.11 O ATOM 308 CB ALA A 23 11.475 24.391 6.181 1.00 12.41 C ATOM 0 H ALA A 23 12.459 25.918 4.521 1.00 61.45 H new ATOM 0 HA ALA A 23 10.667 26.313 6.660 1.00 32.11 H new ATOM 0 HB1 ALA A 23 11.063 23.905 7.065 1.00 12.41 H new ATOM 0 HB2 ALA A 23 10.797 24.250 5.340 1.00 12.41 H new ATOM 0 HB3 ALA A 23 12.444 23.951 5.944 1.00 12.41 H new ATOM 314 N GLY A 24 11.983 26.776 8.681 1.00 61.54 N ATOM 315 CA GLY A 24 12.737 27.041 9.892 1.00 41.22 C ATOM 316 C GLY A 24 13.888 28.000 9.660 1.00 51.12 C ATOM 317 O GLY A 24 14.812 28.078 10.469 1.00 52.42 O ATOM 0 H GLY A 24 11.032 27.146 8.678 1.00 61.54 H new ATOM 0 HA2 GLY A 24 12.070 27.455 10.648 1.00 41.22 H new ATOM 0 HA3 GLY A 24 13.124 26.102 10.288 1.00 41.22 H new ATOM 321 N MET A 25 13.833 28.730 8.551 1.00 41.42 N ATOM 322 CA MET A 25 14.880 29.689 8.215 1.00 72.43 C ATOM 323 C MET A 25 14.629 31.029 8.898 1.00 41.45 C ATOM 324 O MET A 25 13.647 31.194 9.622 1.00 64.24 O ATOM 325 CB MET A 25 14.957 29.881 6.699 1.00 52.50 C ATOM 326 CG MET A 25 15.811 28.839 5.996 1.00 30.33 C ATOM 327 SD MET A 25 17.565 29.002 6.383 1.00 54.44 S ATOM 328 CE MET A 25 17.755 27.737 7.636 1.00 72.23 C ATOM 0 H MET A 25 13.076 28.676 7.870 1.00 41.42 H new ATOM 0 HA MET A 25 15.830 29.293 8.572 1.00 72.43 H new ATOM 0 HB2 MET A 25 13.949 29.851 6.286 1.00 52.50 H new ATOM 0 HB3 MET A 25 15.359 30.872 6.487 1.00 52.50 H new ATOM 0 HG2 MET A 25 15.471 27.844 6.281 1.00 30.33 H new ATOM 0 HG3 MET A 25 15.671 28.927 4.919 1.00 30.33 H new ATOM 0 HE1 MET A 25 18.214 28.171 8.524 1.00 72.23 H new ATOM 0 HE2 MET A 25 16.777 27.331 7.894 1.00 72.23 H new ATOM 0 HE3 MET A 25 18.390 26.938 7.253 1.00 72.23 H new ATOM 338 N SER A 26 15.523 31.985 8.662 1.00 21.54 N ATOM 339 CA SER A 26 15.400 33.310 9.258 1.00 25.34 C ATOM 340 C SER A 26 14.640 34.254 8.332 1.00 34.42 C ATOM 341 O SER A 26 15.043 35.398 8.126 1.00 21.24 O ATOM 342 CB SER A 26 16.785 33.884 9.565 1.00 12.22 C ATOM 343 OG SER A 26 16.731 34.793 10.651 1.00 14.10 O ATOM 0 H SER A 26 16.340 31.866 8.063 1.00 21.54 H new ATOM 0 HA SER A 26 14.840 33.213 10.188 1.00 25.34 H new ATOM 0 HB2 SER A 26 17.474 33.073 9.799 1.00 12.22 H new ATOM 0 HB3 SER A 26 17.176 34.390 8.682 1.00 12.22 H new ATOM 0 HG SER A 26 17.628 35.145 10.828 1.00 14.10 H new ATOM 349 N ALA A 27 13.536 33.765 7.776 1.00 30.42 N ATOM 350 CA ALA A 27 12.717 34.564 6.874 1.00 73.24 C ATOM 351 C ALA A 27 11.580 35.248 7.625 1.00 52.11 C ATOM 352 O ALA A 27 11.291 34.912 8.773 1.00 3.21 O ATOM 353 CB ALA A 27 12.164 33.695 5.754 1.00 70.14 C ATOM 0 H ALA A 27 13.189 32.819 7.935 1.00 30.42 H new ATOM 0 HA ALA A 27 13.349 35.339 6.440 1.00 73.24 H new ATOM 0 HB1 ALA A 27 11.554 34.305 5.088 1.00 70.14 H new ATOM 0 HB2 ALA A 27 12.989 33.257 5.192 1.00 70.14 H new ATOM 0 HB3 ALA A 27 11.552 32.899 6.179 1.00 70.14 H new ATOM 359 N ALA A 28 10.938 36.210 6.970 1.00 61.15 N ATOM 360 CA ALA A 28 9.832 36.940 7.576 1.00 51.44 C ATOM 361 C ALA A 28 8.715 35.993 8.000 1.00 23.32 C ATOM 362 O ALA A 28 7.910 35.556 7.177 1.00 12.31 O ATOM 363 CB ALA A 28 9.299 37.988 6.609 1.00 32.13 C ATOM 0 H ALA A 28 11.165 36.502 6.019 1.00 61.15 H new ATOM 0 HA ALA A 28 10.206 37.441 8.469 1.00 51.44 H new ATOM 0 HB1 ALA A 28 8.473 38.526 7.074 1.00 32.13 H new ATOM 0 HB2 ALA A 28 10.094 38.690 6.359 1.00 32.13 H new ATOM 0 HB3 ALA A 28 8.947 37.499 5.700 1.00 32.13 H new ATOM 369 N THR A 29 8.672 35.676 9.291 1.00 45.32 N ATOM 370 CA THR A 29 7.656 34.779 9.824 1.00 31.44 C ATOM 371 C THR A 29 6.623 35.543 10.645 1.00 4.01 C ATOM 372 O THR A 29 6.971 36.418 11.439 1.00 33.51 O ATOM 373 CB THR A 29 8.282 33.680 10.703 1.00 23.34 C ATOM 374 OG1 THR A 29 9.637 33.445 10.303 1.00 10.12 O ATOM 375 CG2 THR A 29 7.487 32.387 10.602 1.00 20.11 C ATOM 0 H THR A 29 9.330 36.028 9.986 1.00 45.32 H new ATOM 0 HA THR A 29 7.165 34.315 8.969 1.00 31.44 H new ATOM 0 HB THR A 29 8.263 34.020 11.739 1.00 23.34 H new ATOM 0 HG1 THR A 29 10.028 32.746 10.868 1.00 10.12 H new ATOM 0 HG21 THR A 29 7.948 31.626 11.231 1.00 20.11 H new ATOM 0 HG22 THR A 29 6.464 32.562 10.935 1.00 20.11 H new ATOM 0 HG23 THR A 29 7.478 32.045 9.567 1.00 20.11 H new ATOM 383 N PHE A 30 5.353 35.208 10.449 1.00 34.42 N ATOM 384 CA PHE A 30 4.269 35.863 11.172 1.00 53.24 C ATOM 385 C PHE A 30 3.078 34.923 11.336 1.00 0.31 C ATOM 386 O PHE A 30 3.079 33.805 10.821 1.00 20.13 O ATOM 387 CB PHE A 30 3.833 37.133 10.438 1.00 51.05 C ATOM 388 CG PHE A 30 3.385 36.885 9.025 1.00 2.34 C ATOM 389 CD1 PHE A 30 4.312 36.680 8.017 1.00 64.44 C ATOM 390 CD2 PHE A 30 2.037 36.859 8.707 1.00 60.43 C ATOM 391 CE1 PHE A 30 3.904 36.451 6.716 1.00 32.01 C ATOM 392 CE2 PHE A 30 1.622 36.630 7.408 1.00 5.12 C ATOM 393 CZ PHE A 30 2.557 36.427 6.411 1.00 10.25 C ATOM 0 H PHE A 30 5.048 34.487 9.795 1.00 34.42 H new ATOM 0 HA PHE A 30 4.636 36.131 12.162 1.00 53.24 H new ATOM 0 HB2 PHE A 30 3.020 37.602 10.992 1.00 51.05 H new ATOM 0 HB3 PHE A 30 4.662 37.841 10.429 1.00 51.05 H new ATOM 0 HD1 PHE A 30 5.366 36.699 8.250 1.00 64.44 H new ATOM 0 HD2 PHE A 30 1.302 37.019 9.482 1.00 60.43 H new ATOM 0 HE1 PHE A 30 4.637 36.291 5.939 1.00 32.01 H new ATOM 0 HE2 PHE A 30 0.568 36.610 7.173 1.00 5.12 H new ATOM 0 HZ PHE A 30 2.235 36.250 5.395 1.00 10.25 H new ATOM 403 N LYS A 31 2.063 35.385 12.058 1.00 12.22 N ATOM 404 CA LYS A 31 0.864 34.588 12.292 1.00 43.23 C ATOM 405 C LYS A 31 -0.347 35.215 11.609 1.00 73.31 C ATOM 406 O LYS A 31 -0.668 36.381 11.840 1.00 3.24 O ATOM 407 CB LYS A 31 0.603 34.451 13.793 1.00 14.12 C ATOM 408 CG LYS A 31 -0.746 33.835 14.122 1.00 72.43 C ATOM 409 CD LYS A 31 -0.907 33.609 15.616 1.00 71.03 C ATOM 410 CE LYS A 31 -2.349 33.806 16.057 1.00 53.20 C ATOM 411 NZ LYS A 31 -2.436 34.414 17.414 1.00 70.41 N ATOM 0 H LYS A 31 2.047 36.308 12.492 1.00 12.22 H new ATOM 0 HA LYS A 31 1.027 33.598 11.866 1.00 43.23 H new ATOM 0 HB2 LYS A 31 1.390 33.840 14.236 1.00 14.12 H new ATOM 0 HB3 LYS A 31 0.666 35.436 14.256 1.00 14.12 H new ATOM 0 HG2 LYS A 31 -1.542 34.488 13.764 1.00 72.43 H new ATOM 0 HG3 LYS A 31 -0.852 32.886 13.596 1.00 72.43 H new ATOM 0 HD2 LYS A 31 -0.583 32.600 15.869 1.00 71.03 H new ATOM 0 HD3 LYS A 31 -0.261 34.298 16.161 1.00 71.03 H new ATOM 0 HE2 LYS A 31 -2.864 34.444 15.339 1.00 53.20 H new ATOM 0 HE3 LYS A 31 -2.864 32.845 16.056 1.00 53.20 H new ATOM 0 HZ1 LYS A 31 -3.435 34.532 17.678 1.00 70.41 H new ATOM 0 HZ2 LYS A 31 -1.967 33.793 18.103 1.00 70.41 H new ATOM 0 HZ3 LYS A 31 -1.967 35.342 17.409 1.00 70.41 H new ATOM 425 N CYS A 32 -1.017 34.433 10.769 1.00 42.41 N ATOM 426 CA CYS A 32 -2.194 34.912 10.053 1.00 11.10 C ATOM 427 C CYS A 32 -3.335 35.209 11.020 1.00 11.54 C ATOM 428 O CYS A 32 -3.743 34.364 11.816 1.00 33.54 O ATOM 429 CB CYS A 32 -2.643 33.879 9.018 1.00 23.15 C ATOM 430 SG CYS A 32 -3.852 34.503 7.828 1.00 10.11 S ATOM 0 H CYS A 32 -0.765 33.465 10.567 1.00 42.41 H new ATOM 0 HA CYS A 32 -1.926 35.836 9.541 1.00 11.10 H new ATOM 0 HB2 CYS A 32 -1.768 33.520 8.476 1.00 23.15 H new ATOM 0 HB3 CYS A 32 -3.070 33.022 9.538 1.00 23.15 H new ATOM 0 HG CYS A 32 -3.817 33.775 6.752 1.00 10.11 H new ATOM 436 N PRO A 33 -3.862 36.441 10.953 1.00 34.12 N ATOM 437 CA PRO A 33 -4.963 36.879 11.817 1.00 41.11 C ATOM 438 C PRO A 33 -6.279 36.190 11.473 1.00 52.41 C ATOM 439 O PRO A 33 -7.274 36.343 12.181 1.00 14.44 O ATOM 440 CB PRO A 33 -5.056 38.381 11.538 1.00 54.23 C ATOM 441 CG PRO A 33 -4.495 38.548 10.168 1.00 74.53 C ATOM 442 CD PRO A 33 -3.425 37.500 10.028 1.00 13.35 C ATOM 0 HA PRO A 33 -4.781 36.637 12.864 1.00 41.11 H new ATOM 0 HB2 PRO A 33 -6.087 38.730 11.588 1.00 54.23 H new ATOM 0 HB3 PRO A 33 -4.489 38.955 12.271 1.00 54.23 H new ATOM 0 HG2 PRO A 33 -5.269 38.419 9.411 1.00 74.53 H new ATOM 0 HG3 PRO A 33 -4.082 39.548 10.035 1.00 74.53 H new ATOM 0 HD2 PRO A 33 -3.352 37.134 9.004 1.00 13.35 H new ATOM 0 HD3 PRO A 33 -2.443 37.889 10.298 1.00 13.35 H new ATOM 450 N ASP A 34 -6.277 35.432 10.382 1.00 33.24 N ATOM 451 CA ASP A 34 -7.471 34.718 9.945 1.00 35.05 C ATOM 452 C ASP A 34 -7.539 33.332 10.579 1.00 4.04 C ATOM 453 O ASP A 34 -8.540 32.970 11.198 1.00 22.52 O ATOM 454 CB ASP A 34 -7.490 34.597 8.421 1.00 62.51 C ATOM 455 CG ASP A 34 -8.891 34.410 7.872 1.00 44.32 C ATOM 456 OD1 ASP A 34 -9.858 34.568 8.646 1.00 23.54 O ATOM 457 OD2 ASP A 34 -9.020 34.108 6.667 1.00 2.22 O ATOM 0 H ASP A 34 -5.462 35.296 9.784 1.00 33.24 H new ATOM 0 HA ASP A 34 -8.343 35.288 10.267 1.00 35.05 H new ATOM 0 HB2 ASP A 34 -7.048 35.492 7.983 1.00 62.51 H new ATOM 0 HB3 ASP A 34 -6.869 33.754 8.119 1.00 62.51 H new ATOM 462 N CYS A 35 -6.468 32.562 10.420 1.00 10.02 N ATOM 463 CA CYS A 35 -6.406 31.215 10.975 1.00 21.44 C ATOM 464 C CYS A 35 -5.356 31.129 12.078 1.00 31.04 C ATOM 465 O CYS A 35 -5.599 30.553 13.138 1.00 73.53 O ATOM 466 CB CYS A 35 -6.090 30.201 9.874 1.00 34.05 C ATOM 467 SG CYS A 35 -4.725 30.686 8.794 1.00 45.33 S ATOM 0 H CYS A 35 -5.631 32.848 9.911 1.00 10.02 H new ATOM 0 HA CYS A 35 -7.380 30.981 11.406 1.00 21.44 H new ATOM 0 HB2 CYS A 35 -5.851 29.243 10.335 1.00 34.05 H new ATOM 0 HB3 CYS A 35 -6.983 30.049 9.267 1.00 34.05 H new ATOM 0 HG CYS A 35 -5.200 31.195 7.696 1.00 45.33 H new ATOM 473 N GLY A 36 -4.186 31.706 11.821 1.00 20.20 N ATOM 474 CA GLY A 36 -3.116 31.682 12.801 1.00 64.13 C ATOM 475 C GLY A 36 -2.026 30.689 12.445 1.00 15.42 C ATOM 476 O GLY A 36 -1.261 30.263 13.310 1.00 75.34 O ATOM 0 H GLY A 36 -3.960 32.190 10.952 1.00 20.20 H new ATOM 0 HA2 GLY A 36 -2.682 32.678 12.885 1.00 64.13 H new ATOM 0 HA3 GLY A 36 -3.528 31.430 13.778 1.00 64.13 H new ATOM 480 N GLN A 37 -1.957 30.320 11.170 1.00 15.32 N ATOM 481 CA GLN A 37 -0.955 29.370 10.704 1.00 71.41 C ATOM 482 C GLN A 37 0.371 30.069 10.427 1.00 45.21 C ATOM 483 O GLN A 37 0.431 31.020 9.648 1.00 62.55 O ATOM 484 CB GLN A 37 -1.444 28.659 9.441 1.00 52.25 C ATOM 485 CG GLN A 37 -2.784 27.963 9.614 1.00 15.21 C ATOM 486 CD GLN A 37 -2.642 26.471 9.840 1.00 72.15 C ATOM 487 OE1 GLN A 37 -1.899 26.096 10.874 1.00 51.02 O flip ATOM 488 NE2 GLN A 37 -3.194 25.663 9.092 1.00 11.43 N flip ATOM 0 H GLN A 37 -2.583 30.665 10.442 1.00 15.32 H new ATOM 0 HA GLN A 37 -0.798 28.632 11.490 1.00 71.41 H new ATOM 0 HB2 GLN A 37 -1.523 29.386 8.633 1.00 52.25 H new ATOM 0 HB3 GLN A 37 -0.699 27.924 9.137 1.00 52.25 H new ATOM 0 HG2 GLN A 37 -3.313 28.406 10.458 1.00 15.21 H new ATOM 0 HG3 GLN A 37 -3.396 28.136 8.729 1.00 15.21 H new ATOM 0 HE21 GLN A 37 -3.756 25.995 8.309 1.00 11.43 H new ATOM 0 HE22 GLN A 37 -3.089 24.662 9.256 1.00 11.43 H new ATOM 497 N GLU A 38 1.432 29.592 11.071 1.00 42.42 N ATOM 498 CA GLU A 38 2.758 30.174 10.894 1.00 54.02 C ATOM 499 C GLU A 38 3.110 30.284 9.413 1.00 10.41 C ATOM 500 O GLU A 38 3.284 29.275 8.729 1.00 54.51 O ATOM 501 CB GLU A 38 3.810 29.331 11.618 1.00 14.42 C ATOM 502 CG GLU A 38 5.000 30.136 12.111 1.00 2.52 C ATOM 503 CD GLU A 38 5.731 29.457 13.253 1.00 42.21 C ATOM 504 OE1 GLU A 38 5.072 29.111 14.256 1.00 43.20 O ATOM 505 OE2 GLU A 38 6.961 29.272 13.144 1.00 62.11 O ATOM 0 H GLU A 38 1.399 28.805 11.719 1.00 42.42 H new ATOM 0 HA GLU A 38 2.747 31.176 11.323 1.00 54.02 H new ATOM 0 HB2 GLU A 38 3.342 28.832 12.467 1.00 14.42 H new ATOM 0 HB3 GLU A 38 4.164 28.550 10.945 1.00 14.42 H new ATOM 0 HG2 GLU A 38 5.693 30.296 11.285 1.00 2.52 H new ATOM 0 HG3 GLU A 38 4.659 31.119 12.436 1.00 2.52 H new ATOM 512 N ILE A 39 3.213 31.516 8.926 1.00 41.31 N ATOM 513 CA ILE A 39 3.545 31.759 7.527 1.00 31.25 C ATOM 514 C ILE A 39 5.019 32.116 7.366 1.00 14.22 C ATOM 515 O ILE A 39 5.561 32.916 8.129 1.00 40.05 O ATOM 516 CB ILE A 39 2.686 32.890 6.933 1.00 12.41 C ATOM 517 CG1 ILE A 39 1.227 32.734 7.367 1.00 52.13 C ATOM 518 CG2 ILE A 39 2.795 32.897 5.416 1.00 44.43 C ATOM 519 CD1 ILE A 39 0.307 33.783 6.782 1.00 1.32 C ATOM 0 H ILE A 39 3.071 32.361 9.479 1.00 41.31 H new ATOM 0 HA ILE A 39 3.337 30.835 6.988 1.00 31.25 H new ATOM 0 HB ILE A 39 3.057 33.843 7.309 1.00 12.41 H new ATOM 0 HG12 ILE A 39 0.872 31.746 7.072 1.00 52.13 H new ATOM 0 HG13 ILE A 39 1.173 32.781 8.455 1.00 52.13 H new ATOM 0 HG21 ILE A 39 2.182 33.702 5.011 1.00 44.43 H new ATOM 0 HG22 ILE A 39 3.834 33.051 5.127 1.00 44.43 H new ATOM 0 HG23 ILE A 39 2.447 31.942 5.022 1.00 44.43 H new ATOM 0 HD11 ILE A 39 -0.711 33.611 7.132 1.00 1.32 H new ATOM 0 HD12 ILE A 39 0.637 34.773 7.098 1.00 1.32 H new ATOM 0 HD13 ILE A 39 0.331 33.722 5.694 1.00 1.32 H new ATOM 531 N SER A 40 5.661 31.519 6.367 1.00 12.02 N ATOM 532 CA SER A 40 7.073 31.773 6.106 1.00 32.43 C ATOM 533 C SER A 40 7.259 32.489 4.772 1.00 14.01 C ATOM 534 O SER A 40 6.983 31.929 3.711 1.00 44.01 O ATOM 535 CB SER A 40 7.857 30.459 6.106 1.00 2.13 C ATOM 536 OG SER A 40 7.589 29.705 4.937 1.00 41.02 O ATOM 0 H SER A 40 5.226 30.856 5.725 1.00 12.02 H new ATOM 0 HA SER A 40 7.454 32.416 6.899 1.00 32.43 H new ATOM 0 HB2 SER A 40 8.925 30.669 6.170 1.00 2.13 H new ATOM 0 HB3 SER A 40 7.594 29.875 6.988 1.00 2.13 H new ATOM 0 HG SER A 40 7.073 30.250 4.307 1.00 41.02 H new ATOM 542 N ARG A 41 7.727 33.731 4.835 1.00 43.01 N ATOM 543 CA ARG A 41 7.949 34.526 3.633 1.00 61.42 C ATOM 544 C ARG A 41 9.431 34.846 3.459 1.00 53.42 C ATOM 545 O ARG A 41 10.041 35.491 4.313 1.00 51.13 O ATOM 546 CB ARG A 41 7.140 35.822 3.696 1.00 14.11 C ATOM 547 CG ARG A 41 5.641 35.612 3.553 1.00 41.11 C ATOM 548 CD ARG A 41 4.909 36.932 3.364 1.00 62.40 C ATOM 549 NE ARG A 41 5.369 37.952 4.303 1.00 72.33 N ATOM 550 CZ ARG A 41 5.115 39.248 4.162 1.00 73.11 C ATOM 551 NH1 ARG A 41 4.408 39.680 3.126 1.00 22.33 N ATOM 552 NH2 ARG A 41 5.567 40.115 5.058 1.00 2.15 N ATOM 0 H ARG A 41 7.960 34.209 5.706 1.00 43.01 H new ATOM 0 HA ARG A 41 7.618 33.941 2.775 1.00 61.42 H new ATOM 0 HB2 ARG A 41 7.340 36.319 4.645 1.00 14.11 H new ATOM 0 HB3 ARG A 41 7.481 36.492 2.907 1.00 14.11 H new ATOM 0 HG2 ARG A 41 5.443 34.960 2.702 1.00 41.11 H new ATOM 0 HG3 ARG A 41 5.257 35.105 4.439 1.00 41.11 H new ATOM 0 HD2 ARG A 41 5.057 37.286 2.344 1.00 62.40 H new ATOM 0 HD3 ARG A 41 3.838 36.775 3.495 1.00 62.40 H new ATOM 0 HE ARG A 41 5.915 37.653 5.111 1.00 72.33 H new ATOM 0 HH11 ARG A 41 4.058 39.016 2.435 1.00 22.33 H new ATOM 0 HH12 ARG A 41 4.214 40.676 3.020 1.00 22.33 H new ATOM 0 HH21 ARG A 41 6.110 39.787 5.856 1.00 2.15 H new ATOM 0 HH22 ARG A 41 5.371 41.110 4.949 1.00 2.15 H new ATOM 566 N CYS A 42 10.003 34.392 2.349 1.00 14.23 N ATOM 567 CA CYS A 42 11.413 34.630 2.064 1.00 62.52 C ATOM 568 C CYS A 42 11.683 36.116 1.857 1.00 43.24 C ATOM 569 O CYS A 42 10.758 36.905 1.664 1.00 32.33 O ATOM 570 CB CYS A 42 11.844 33.843 0.825 1.00 55.12 C ATOM 571 SG CYS A 42 13.594 33.389 0.810 1.00 74.03 S ATOM 0 H CYS A 42 9.512 33.857 1.632 1.00 14.23 H new ATOM 0 HA CYS A 42 11.994 34.290 2.922 1.00 62.52 H new ATOM 0 HB2 CYS A 42 11.244 32.936 0.757 1.00 55.12 H new ATOM 0 HB3 CYS A 42 11.626 34.436 -0.063 1.00 55.12 H new ATOM 0 HG CYS A 42 13.915 32.935 -0.365 1.00 74.03 H new ATOM 577 N SER A 43 12.957 36.492 1.899 1.00 5.40 N ATOM 578 CA SER A 43 13.349 37.886 1.721 1.00 24.35 C ATOM 579 C SER A 43 12.717 38.472 0.463 1.00 33.10 C ATOM 580 O SER A 43 12.210 39.594 0.473 1.00 3.10 O ATOM 581 CB SER A 43 14.873 38.003 1.642 1.00 32.11 C ATOM 582 OG SER A 43 15.364 37.451 0.433 1.00 24.52 O ATOM 0 H SER A 43 13.735 35.851 2.055 1.00 5.40 H new ATOM 0 HA SER A 43 12.992 38.451 2.582 1.00 24.35 H new ATOM 0 HB2 SER A 43 15.165 39.051 1.712 1.00 32.11 H new ATOM 0 HB3 SER A 43 15.325 37.489 2.490 1.00 32.11 H new ATOM 0 HG SER A 43 16.340 37.539 0.406 1.00 24.52 H new ATOM 588 N LYS A 44 12.750 37.704 -0.621 1.00 35.02 N ATOM 589 CA LYS A 44 12.179 38.144 -1.888 1.00 61.14 C ATOM 590 C LYS A 44 10.724 38.568 -1.712 1.00 64.15 C ATOM 591 O LYS A 44 10.249 39.483 -2.386 1.00 20.10 O ATOM 592 CB LYS A 44 12.273 37.026 -2.929 1.00 62.20 C ATOM 593 CG LYS A 44 13.697 36.588 -3.224 1.00 43.15 C ATOM 594 CD LYS A 44 14.364 37.505 -4.236 1.00 1.42 C ATOM 595 CE LYS A 44 15.877 37.500 -4.080 1.00 42.04 C ATOM 596 NZ LYS A 44 16.516 36.441 -4.910 1.00 2.11 N ATOM 0 H LYS A 44 13.167 36.773 -0.647 1.00 35.02 H new ATOM 0 HA LYS A 44 12.750 39.005 -2.235 1.00 61.14 H new ATOM 0 HB2 LYS A 44 11.702 36.166 -2.579 1.00 62.20 H new ATOM 0 HB3 LYS A 44 11.806 37.363 -3.855 1.00 62.20 H new ATOM 0 HG2 LYS A 44 14.276 36.582 -2.300 1.00 43.15 H new ATOM 0 HG3 LYS A 44 13.693 35.567 -3.604 1.00 43.15 H new ATOM 0 HD2 LYS A 44 14.100 37.188 -5.245 1.00 1.42 H new ATOM 0 HD3 LYS A 44 13.988 38.520 -4.112 1.00 1.42 H new ATOM 0 HE2 LYS A 44 16.275 38.474 -4.365 1.00 42.04 H new ATOM 0 HE3 LYS A 44 16.134 37.345 -3.032 1.00 42.04 H new ATOM 0 HZ1 LYS A 44 17.547 36.470 -4.776 1.00 2.11 H new ATOM 0 HZ2 LYS A 44 16.155 35.509 -4.622 1.00 2.11 H new ATOM 0 HZ3 LYS A 44 16.292 36.604 -5.913 1.00 2.11 H new ATOM 610 N CYS A 45 10.024 37.899 -0.804 1.00 31.24 N ATOM 611 CA CYS A 45 8.623 38.207 -0.539 1.00 1.22 C ATOM 612 C CYS A 45 8.466 39.641 -0.044 1.00 42.53 C ATOM 613 O CYS A 45 7.410 40.252 -0.206 1.00 52.55 O ATOM 614 CB CYS A 45 8.051 37.234 0.493 1.00 61.23 C ATOM 615 SG CYS A 45 6.447 36.535 0.038 1.00 72.31 S ATOM 0 H CYS A 45 10.403 37.140 -0.238 1.00 31.24 H new ATOM 0 HA CYS A 45 8.071 38.101 -1.473 1.00 1.22 H new ATOM 0 HB2 CYS A 45 8.761 36.420 0.642 1.00 61.23 H new ATOM 0 HB3 CYS A 45 7.953 37.750 1.448 1.00 61.23 H new ATOM 0 HG CYS A 45 6.595 35.285 -0.288 1.00 72.31 H new ATOM 621 N ARG A 46 9.524 40.172 0.561 1.00 13.10 N ATOM 622 CA ARG A 46 9.502 41.534 1.082 1.00 24.52 C ATOM 623 C ARG A 46 8.972 42.508 0.035 1.00 50.41 C ATOM 624 O ARG A 46 8.279 43.472 0.362 1.00 4.21 O ATOM 625 CB ARG A 46 10.905 41.956 1.523 1.00 21.41 C ATOM 626 CG ARG A 46 11.416 41.197 2.737 1.00 61.41 C ATOM 627 CD ARG A 46 10.695 41.625 4.006 1.00 64.24 C ATOM 628 NE ARG A 46 11.626 41.905 5.096 1.00 50.13 N ATOM 629 CZ ARG A 46 12.436 42.957 5.118 1.00 2.51 C ATOM 630 NH1 ARG A 46 12.430 43.825 4.115 1.00 33.32 N ATOM 631 NH2 ARG A 46 13.255 43.144 6.145 1.00 11.45 N ATOM 0 H ARG A 46 10.406 39.680 0.702 1.00 13.10 H new ATOM 0 HA ARG A 46 8.835 41.556 1.944 1.00 24.52 H new ATOM 0 HB2 ARG A 46 11.597 41.807 0.694 1.00 21.41 H new ATOM 0 HB3 ARG A 46 10.901 43.023 1.747 1.00 21.41 H new ATOM 0 HG2 ARG A 46 11.279 40.127 2.583 1.00 61.41 H new ATOM 0 HG3 ARG A 46 12.487 41.368 2.850 1.00 61.41 H new ATOM 0 HD2 ARG A 46 10.098 42.514 3.802 1.00 64.24 H new ATOM 0 HD3 ARG A 46 10.003 40.840 4.312 1.00 64.24 H new ATOM 0 HE ARG A 46 11.656 41.257 5.883 1.00 50.13 H new ATOM 0 HH11 ARG A 46 11.802 43.685 3.324 1.00 33.32 H new ATOM 0 HH12 ARG A 46 13.054 44.632 4.135 1.00 33.32 H new ATOM 0 HH21 ARG A 46 13.263 42.479 6.919 1.00 11.45 H new ATOM 0 HH22 ARG A 46 13.877 43.952 6.161 1.00 11.45 H new ATOM 645 N LYS A 47 9.302 42.251 -1.226 1.00 43.32 N ATOM 646 CA LYS A 47 8.860 43.104 -2.323 1.00 14.33 C ATOM 647 C LYS A 47 7.397 42.837 -2.663 1.00 51.52 C ATOM 648 O LYS A 47 6.655 43.755 -3.013 1.00 21.02 O ATOM 649 CB LYS A 47 9.732 42.875 -3.559 1.00 21.31 C ATOM 650 CG LYS A 47 9.599 43.965 -4.608 1.00 60.22 C ATOM 651 CD LYS A 47 10.407 45.197 -4.237 1.00 54.44 C ATOM 652 CE LYS A 47 10.208 46.318 -5.246 1.00 54.31 C ATOM 653 NZ LYS A 47 9.019 47.153 -4.920 1.00 14.42 N ATOM 0 H LYS A 47 9.875 41.458 -1.514 1.00 43.32 H new ATOM 0 HA LYS A 47 8.958 44.142 -2.005 1.00 14.33 H new ATOM 0 HB2 LYS A 47 10.775 42.806 -3.250 1.00 21.31 H new ATOM 0 HB3 LYS A 47 9.468 41.917 -4.007 1.00 21.31 H new ATOM 0 HG2 LYS A 47 9.935 43.585 -5.573 1.00 60.22 H new ATOM 0 HG3 LYS A 47 8.550 44.237 -4.720 1.00 60.22 H new ATOM 0 HD2 LYS A 47 10.113 45.542 -3.246 1.00 54.44 H new ATOM 0 HD3 LYS A 47 11.464 44.938 -4.183 1.00 54.44 H new ATOM 0 HE2 LYS A 47 11.098 46.947 -5.270 1.00 54.31 H new ATOM 0 HE3 LYS A 47 10.091 45.893 -6.243 1.00 54.31 H new ATOM 0 HZ1 LYS A 47 8.918 47.905 -5.631 1.00 14.42 H new ATOM 0 HZ2 LYS A 47 8.166 46.558 -4.922 1.00 14.42 H new ATOM 0 HZ3 LYS A 47 9.142 47.580 -3.979 1.00 14.42 H new ATOM 667 N GLN A 48 6.990 41.577 -2.557 1.00 72.31 N ATOM 668 CA GLN A 48 5.615 41.191 -2.853 1.00 62.14 C ATOM 669 C GLN A 48 4.703 41.469 -1.663 1.00 22.41 C ATOM 670 O GLN A 48 3.501 41.210 -1.716 1.00 52.51 O ATOM 671 CB GLN A 48 5.548 39.709 -3.227 1.00 44.13 C ATOM 672 CG GLN A 48 6.290 39.372 -4.511 1.00 33.41 C ATOM 673 CD GLN A 48 5.606 39.930 -5.744 1.00 5.25 C ATOM 674 OE1 GLN A 48 6.163 40.773 -6.448 1.00 65.41 O ATOM 675 NE2 GLN A 48 4.393 39.463 -6.011 1.00 34.01 N ATOM 0 H GLN A 48 7.592 40.806 -2.269 1.00 72.31 H new ATOM 0 HA GLN A 48 5.271 41.788 -3.698 1.00 62.14 H new ATOM 0 HB2 GLN A 48 5.963 39.118 -2.411 1.00 44.13 H new ATOM 0 HB3 GLN A 48 4.503 39.416 -3.333 1.00 44.13 H new ATOM 0 HG2 GLN A 48 7.305 39.766 -4.454 1.00 33.41 H new ATOM 0 HG3 GLN A 48 6.373 38.289 -4.605 1.00 33.41 H new ATOM 0 HE21 GLN A 48 3.970 38.765 -5.400 1.00 34.01 H new ATOM 0 HE22 GLN A 48 3.884 39.802 -6.827 1.00 34.01 H new ATOM 684 N SER A 49 5.283 41.996 -0.590 1.00 25.14 N ATOM 685 CA SER A 49 4.524 42.305 0.616 1.00 34.10 C ATOM 686 C SER A 49 3.339 43.210 0.294 1.00 14.41 C ATOM 687 O SER A 49 2.306 43.161 0.962 1.00 65.14 O ATOM 688 CB SER A 49 5.425 42.975 1.655 1.00 51.23 C ATOM 689 OG SER A 49 4.801 43.008 2.927 1.00 72.45 O ATOM 0 H SER A 49 6.277 42.218 -0.531 1.00 25.14 H new ATOM 0 HA SER A 49 4.144 41.369 1.026 1.00 34.10 H new ATOM 0 HB2 SER A 49 6.369 42.435 1.724 1.00 51.23 H new ATOM 0 HB3 SER A 49 5.661 43.990 1.336 1.00 51.23 H new ATOM 0 HG SER A 49 5.398 43.440 3.573 1.00 72.45 H new ATOM 695 N ASN A 50 3.496 44.037 -0.734 1.00 42.43 N ATOM 696 CA ASN A 50 2.440 44.955 -1.146 1.00 3.54 C ATOM 697 C ASN A 50 1.121 44.215 -1.340 1.00 33.23 C ATOM 698 O ASN A 50 0.044 44.777 -1.133 1.00 23.24 O ATOM 699 CB ASN A 50 2.833 45.669 -2.441 1.00 15.42 C ATOM 700 CG ASN A 50 1.935 46.854 -2.743 1.00 30.04 C ATOM 701 OD1 ASN A 50 0.887 46.708 -3.371 1.00 55.31 O ATOM 702 ND2 ASN A 50 2.344 48.035 -2.295 1.00 1.33 N ATOM 0 H ASN A 50 4.345 44.091 -1.297 1.00 42.43 H new ATOM 0 HA ASN A 50 2.308 45.695 -0.357 1.00 3.54 H new ATOM 0 HB2 ASN A 50 3.866 46.009 -2.366 1.00 15.42 H new ATOM 0 HB3 ASN A 50 2.789 44.963 -3.270 1.00 15.42 H new ATOM 0 HD21 ASN A 50 1.782 48.868 -2.467 1.00 1.33 H new ATOM 0 HD22 ASN A 50 3.220 48.109 -1.778 1.00 1.33 H new ATOM 709 N LEU A 51 1.211 42.951 -1.738 1.00 22.43 N ATOM 710 CA LEU A 51 0.025 42.131 -1.959 1.00 53.43 C ATOM 711 C LEU A 51 0.342 40.651 -1.772 1.00 0.35 C ATOM 712 O LEU A 51 0.905 40.009 -2.659 1.00 12.23 O ATOM 713 CB LEU A 51 -0.530 42.372 -3.365 1.00 22.55 C ATOM 714 CG LEU A 51 -2.027 42.122 -3.547 1.00 33.21 C ATOM 715 CD1 LEU A 51 -2.360 40.661 -3.288 1.00 72.32 C ATOM 716 CD2 LEU A 51 -2.835 43.026 -2.627 1.00 23.32 C ATOM 0 H LEU A 51 2.094 42.471 -1.914 1.00 22.43 H new ATOM 0 HA LEU A 51 -0.727 42.417 -1.223 1.00 53.43 H new ATOM 0 HB2 LEU A 51 -0.317 43.403 -3.646 1.00 22.55 H new ATOM 0 HB3 LEU A 51 0.012 41.733 -4.062 1.00 22.55 H new ATOM 0 HG LEU A 51 -2.292 42.356 -4.578 1.00 33.21 H new ATOM 0 HD11 LEU A 51 -3.430 40.502 -3.422 1.00 72.32 H new ATOM 0 HD12 LEU A 51 -1.809 40.033 -3.988 1.00 72.32 H new ATOM 0 HD13 LEU A 51 -2.080 40.399 -2.268 1.00 72.32 H new ATOM 0 HD21 LEU A 51 -3.898 42.834 -2.770 1.00 23.32 H new ATOM 0 HD22 LEU A 51 -2.566 42.824 -1.590 1.00 23.32 H new ATOM 0 HD23 LEU A 51 -2.620 44.069 -2.861 1.00 23.32 H new ATOM 728 N TYR A 52 -0.024 40.116 -0.613 1.00 33.45 N ATOM 729 CA TYR A 52 0.221 38.711 -0.308 1.00 44.01 C ATOM 730 C TYR A 52 -1.091 37.943 -0.183 1.00 62.02 C ATOM 731 O TYR A 52 -2.172 38.515 -0.317 1.00 40.11 O ATOM 732 CB TYR A 52 1.026 38.581 0.986 1.00 4.20 C ATOM 733 CG TYR A 52 0.213 38.841 2.234 1.00 50.12 C ATOM 734 CD1 TYR A 52 -0.202 40.126 2.561 1.00 32.24 C ATOM 735 CD2 TYR A 52 -0.141 37.801 3.085 1.00 53.23 C ATOM 736 CE1 TYR A 52 -0.945 40.368 3.701 1.00 62.32 C ATOM 737 CE2 TYR A 52 -0.885 38.034 4.226 1.00 60.45 C ATOM 738 CZ TYR A 52 -1.284 39.319 4.529 1.00 21.54 C ATOM 739 OH TYR A 52 -2.025 39.555 5.665 1.00 42.24 O ATOM 0 H TYR A 52 -0.492 40.634 0.131 1.00 33.45 H new ATOM 0 HA TYR A 52 0.795 38.282 -1.130 1.00 44.01 H new ATOM 0 HB2 TYR A 52 1.450 37.578 1.041 1.00 4.20 H new ATOM 0 HB3 TYR A 52 1.862 39.279 0.955 1.00 4.20 H new ATOM 0 HD1 TYR A 52 0.060 40.950 1.914 1.00 32.24 H new ATOM 0 HD2 TYR A 52 0.171 36.794 2.851 1.00 53.23 H new ATOM 0 HE1 TYR A 52 -1.258 41.373 3.942 1.00 62.32 H new ATOM 0 HE2 TYR A 52 -1.152 37.215 4.877 1.00 60.45 H new ATOM 0 HH TYR A 52 -2.179 38.710 6.137 1.00 42.24 H new ATOM 749 N GLU A 53 -0.986 36.643 0.075 1.00 1.10 N ATOM 750 CA GLU A 53 -2.164 35.796 0.218 1.00 31.11 C ATOM 751 C GLU A 53 -1.835 34.536 1.013 1.00 23.30 C ATOM 752 O GLU A 53 -0.995 33.733 0.604 1.00 74.41 O ATOM 753 CB GLU A 53 -2.716 35.415 -1.157 1.00 63.14 C ATOM 754 CG GLU A 53 -3.813 34.365 -1.104 1.00 0.24 C ATOM 755 CD GLU A 53 -4.291 33.950 -2.481 1.00 55.44 C ATOM 756 OE1 GLU A 53 -3.821 34.541 -3.476 1.00 72.21 O ATOM 757 OE2 GLU A 53 -5.137 33.034 -2.564 1.00 45.44 O ATOM 0 H GLU A 53 -0.098 36.154 0.189 1.00 1.10 H new ATOM 0 HA GLU A 53 -2.921 36.360 0.762 1.00 31.11 H new ATOM 0 HB2 GLU A 53 -3.105 36.310 -1.644 1.00 63.14 H new ATOM 0 HB3 GLU A 53 -1.900 35.044 -1.777 1.00 63.14 H new ATOM 0 HG2 GLU A 53 -3.445 33.488 -0.572 1.00 0.24 H new ATOM 0 HG3 GLU A 53 -4.656 34.754 -0.533 1.00 0.24 H new ATOM 764 N CYS A 54 -2.501 34.370 2.150 1.00 4.14 N ATOM 765 CA CYS A 54 -2.278 33.209 3.004 1.00 34.44 C ATOM 766 C CYS A 54 -2.615 31.918 2.265 1.00 62.20 C ATOM 767 O CYS A 54 -3.771 31.639 1.946 1.00 0.32 O ATOM 768 CB CYS A 54 -3.120 33.316 4.276 1.00 15.44 C ATOM 769 SG CYS A 54 -2.810 32.003 5.480 1.00 14.54 S ATOM 0 H CYS A 54 -3.200 35.024 2.502 1.00 4.14 H new ATOM 0 HA CYS A 54 -1.223 33.187 3.276 1.00 34.44 H new ATOM 0 HB2 CYS A 54 -2.926 34.279 4.747 1.00 15.44 H new ATOM 0 HB3 CYS A 54 -4.175 33.302 4.003 1.00 15.44 H new ATOM 0 HG CYS A 54 -1.562 32.033 5.843 1.00 14.54 H new ATOM 775 N PRO A 55 -1.581 31.110 1.983 1.00 15.33 N ATOM 776 CA PRO A 55 -1.742 29.836 1.277 1.00 73.01 C ATOM 777 C PRO A 55 -2.456 28.789 2.125 1.00 21.13 C ATOM 778 O PRO A 55 -2.843 27.731 1.628 1.00 43.45 O ATOM 779 CB PRO A 55 -0.302 29.403 0.994 1.00 44.24 C ATOM 780 CG PRO A 55 0.509 30.071 2.050 1.00 43.32 C ATOM 781 CD PRO A 55 -0.177 31.379 2.333 1.00 4.13 C ATOM 0 HA PRO A 55 -2.354 29.941 0.381 1.00 73.01 H new ATOM 0 HB2 PRO A 55 -0.198 28.319 1.041 1.00 44.24 H new ATOM 0 HB3 PRO A 55 0.015 29.710 -0.002 1.00 44.24 H new ATOM 0 HG2 PRO A 55 0.563 29.456 2.948 1.00 43.32 H new ATOM 0 HG3 PRO A 55 1.533 30.232 1.712 1.00 43.32 H new ATOM 0 HD2 PRO A 55 -0.072 31.670 3.378 1.00 4.13 H new ATOM 0 HD3 PRO A 55 0.239 32.189 1.733 1.00 4.13 H new ATOM 789 N ASP A 56 -2.627 29.090 3.408 1.00 53.23 N ATOM 790 CA ASP A 56 -3.296 28.175 4.325 1.00 13.12 C ATOM 791 C ASP A 56 -4.812 28.295 4.203 1.00 72.41 C ATOM 792 O ASP A 56 -5.502 27.312 3.930 1.00 72.43 O ATOM 793 CB ASP A 56 -2.865 28.457 5.765 1.00 24.32 C ATOM 794 CG ASP A 56 -2.345 27.217 6.467 1.00 45.44 C ATOM 795 OD1 ASP A 56 -1.183 27.239 6.925 1.00 15.15 O ATOM 796 OD2 ASP A 56 -3.098 26.225 6.556 1.00 52.41 O ATOM 0 H ASP A 56 -2.312 29.960 3.836 1.00 53.23 H new ATOM 0 HA ASP A 56 -3.007 27.158 4.059 1.00 13.12 H new ATOM 0 HB2 ASP A 56 -2.090 29.223 5.766 1.00 24.32 H new ATOM 0 HB3 ASP A 56 -3.711 28.859 6.322 1.00 24.32 H new ATOM 801 N CYS A 57 -5.323 29.503 4.408 1.00 55.33 N ATOM 802 CA CYS A 57 -6.758 29.751 4.322 1.00 14.12 C ATOM 803 C CYS A 57 -7.094 30.584 3.089 1.00 21.41 C ATOM 804 O CYS A 57 -8.127 31.249 3.039 1.00 13.32 O ATOM 805 CB CYS A 57 -7.250 30.464 5.583 1.00 61.21 C ATOM 806 SG CYS A 57 -6.409 32.028 5.922 1.00 52.44 S ATOM 0 H CYS A 57 -4.766 30.326 4.635 1.00 55.33 H new ATOM 0 HA CYS A 57 -7.263 28.789 4.236 1.00 14.12 H new ATOM 0 HB2 CYS A 57 -8.319 30.652 5.487 1.00 61.21 H new ATOM 0 HB3 CYS A 57 -7.118 29.800 6.438 1.00 61.21 H new ATOM 0 HG CYS A 57 -5.126 31.868 5.791 1.00 52.44 H new ATOM 812 N GLY A 58 -6.211 30.542 2.095 1.00 15.33 N ATOM 813 CA GLY A 58 -6.431 31.299 0.876 1.00 31.53 C ATOM 814 C GLY A 58 -6.923 32.706 1.148 1.00 1.31 C ATOM 815 O GLY A 58 -7.823 33.200 0.468 1.00 64.44 O ATOM 0 H GLY A 58 -5.348 29.998 2.112 1.00 15.33 H new ATOM 0 HA2 GLY A 58 -5.502 31.346 0.308 1.00 31.53 H new ATOM 0 HA3 GLY A 58 -7.158 30.777 0.254 1.00 31.53 H new ATOM 819 N PHE A 59 -6.333 33.355 2.147 1.00 51.03 N ATOM 820 CA PHE A 59 -6.718 34.714 2.509 1.00 75.01 C ATOM 821 C PHE A 59 -5.864 35.738 1.767 1.00 30.31 C ATOM 822 O PHE A 59 -4.712 35.978 2.127 1.00 20.41 O ATOM 823 CB PHE A 59 -6.584 34.919 4.019 1.00 13.42 C ATOM 824 CG PHE A 59 -6.835 36.334 4.456 1.00 12.33 C ATOM 825 CD1 PHE A 59 -7.989 36.998 4.070 1.00 5.34 C ATOM 826 CD2 PHE A 59 -5.918 37.000 5.254 1.00 52.15 C ATOM 827 CE1 PHE A 59 -8.221 38.301 4.471 1.00 74.53 C ATOM 828 CE2 PHE A 59 -6.146 38.302 5.657 1.00 1.33 C ATOM 829 CZ PHE A 59 -7.300 38.953 5.266 1.00 24.10 C ATOM 0 H PHE A 59 -5.587 32.961 2.720 1.00 51.03 H new ATOM 0 HA PHE A 59 -7.759 34.859 2.220 1.00 75.01 H new ATOM 0 HB2 PHE A 59 -7.285 34.259 4.531 1.00 13.42 H new ATOM 0 HB3 PHE A 59 -5.582 34.623 4.330 1.00 13.42 H new ATOM 0 HD1 PHE A 59 -8.714 36.493 3.450 1.00 5.34 H new ATOM 0 HD2 PHE A 59 -5.015 36.496 5.564 1.00 52.15 H new ATOM 0 HE1 PHE A 59 -9.123 38.809 4.162 1.00 74.53 H new ATOM 0 HE2 PHE A 59 -5.423 38.810 6.277 1.00 1.33 H new ATOM 0 HZ PHE A 59 -7.481 39.970 5.582 1.00 24.10 H new ATOM 839 N MET A 60 -6.438 36.337 0.729 1.00 43.30 N ATOM 840 CA MET A 60 -5.729 37.336 -0.064 1.00 33.43 C ATOM 841 C MET A 60 -5.723 38.687 0.644 1.00 54.14 C ATOM 842 O MET A 60 -6.777 39.241 0.954 1.00 73.23 O ATOM 843 CB MET A 60 -6.373 37.472 -1.445 1.00 14.44 C ATOM 844 CG MET A 60 -6.440 36.165 -2.216 1.00 64.55 C ATOM 845 SD MET A 60 -7.909 36.044 -3.254 1.00 73.10 S ATOM 846 CE MET A 60 -7.399 34.783 -4.419 1.00 20.42 C ATOM 0 H MET A 60 -7.391 36.149 0.417 1.00 43.30 H new ATOM 0 HA MET A 60 -4.698 37.005 -0.184 1.00 33.43 H new ATOM 0 HB2 MET A 60 -7.382 37.868 -1.329 1.00 14.44 H new ATOM 0 HB3 MET A 60 -5.810 38.200 -2.029 1.00 14.44 H new ATOM 0 HG2 MET A 60 -5.551 36.070 -2.839 1.00 64.55 H new ATOM 0 HG3 MET A 60 -6.427 35.332 -1.513 1.00 64.55 H new ATOM 0 HE1 MET A 60 -8.205 34.596 -5.129 1.00 20.42 H new ATOM 0 HE2 MET A 60 -6.513 35.121 -4.956 1.00 20.42 H new ATOM 0 HE3 MET A 60 -7.169 33.863 -3.882 1.00 20.42 H new ATOM 856 N GLY A 61 -4.528 39.213 0.896 1.00 34.13 N ATOM 857 CA GLY A 61 -4.409 40.495 1.566 1.00 64.14 C ATOM 858 C GLY A 61 -3.382 41.397 0.910 1.00 11.43 C ATOM 859 O GLY A 61 -2.746 41.034 -0.079 1.00 22.30 O ATOM 0 H GLY A 61 -3.641 38.775 0.648 1.00 34.13 H new ATOM 0 HA2 GLY A 61 -5.379 40.993 1.566 1.00 64.14 H new ATOM 0 HA3 GLY A 61 -4.133 40.333 2.608 1.00 64.14 H new ATOM 863 N PRO A 62 -3.211 42.606 1.466 1.00 45.11 N ATOM 864 CA PRO A 62 -2.256 43.589 0.944 1.00 22.34 C ATOM 865 C PRO A 62 -0.808 43.169 1.175 1.00 70.03 C ATOM 866 O PRO A 62 -0.198 43.534 2.179 1.00 11.55 O ATOM 867 CB PRO A 62 -2.579 44.855 1.742 1.00 62.22 C ATOM 868 CG PRO A 62 -3.187 44.360 3.008 1.00 34.13 C ATOM 869 CD PRO A 62 -3.935 43.106 2.646 1.00 1.33 C ATOM 0 HA PRO A 62 -2.347 43.714 -0.135 1.00 22.34 H new ATOM 0 HB2 PRO A 62 -1.680 45.440 1.937 1.00 62.22 H new ATOM 0 HB3 PRO A 62 -3.268 45.501 1.198 1.00 62.22 H new ATOM 0 HG2 PRO A 62 -2.420 44.155 3.755 1.00 34.13 H new ATOM 0 HG3 PRO A 62 -3.858 45.105 3.436 1.00 34.13 H new ATOM 0 HD2 PRO A 62 -3.924 42.382 3.461 1.00 1.33 H new ATOM 0 HD3 PRO A 62 -4.981 43.313 2.418 1.00 1.33 H new