USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=15 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 17 SER OG : rot -169:sc= -0.337 USER MOD Set 1.2: A 48 GLN : amide:sc= -0.0703 K(o=-0.41,f=-1.7) USER MOD Set 2.1: A 32 CYS SG : rot -149:sc= 0.295 USER MOD Set 2.2: A 35 CYS SG : rot -99:sc= 0.876 USER MOD Set 2.3: A 54 CYS SG : rot 151:sc= 1.05 USER MOD Set 2.4: A 57 CYS SG : rot -48:sc= 0.838 USER MOD Single : A 13 HIS : no HD1:sc= -0.273 K(o=-0.27,f=-0.87) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 CYS SG : rot -170:sc= -0.0244 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -32:sc= 0.234 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.604 K(o=0.6,f=-0.077) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot -170:sc= -0.364 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -83:sc= -0.044 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 10.585 26.363 8.262 1.00 65.13 N ATOM 163 CA HIS A 13 10.203 27.743 7.984 1.00 23.12 C ATOM 164 C HIS A 13 10.747 28.196 6.633 1.00 63.14 C ATOM 165 O HIS A 13 11.938 28.476 6.495 1.00 13.25 O ATOM 166 CB HIS A 13 10.715 28.668 9.089 1.00 73.01 C ATOM 167 CG HIS A 13 9.760 28.820 10.232 1.00 15.34 C ATOM 168 ND1 HIS A 13 9.018 29.963 10.447 1.00 43.12 N ATOM 169 CD2 HIS A 13 9.425 27.965 11.227 1.00 61.24 C ATOM 170 CE1 HIS A 13 8.271 29.805 11.524 1.00 33.34 C ATOM 171 NE2 HIS A 13 8.499 28.600 12.016 1.00 15.21 N ATOM 0 HA HIS A 13 9.115 27.794 7.953 1.00 23.12 H new ATOM 0 HB2 HIS A 13 11.662 28.281 9.466 1.00 73.01 H new ATOM 0 HB3 HIS A 13 10.919 29.651 8.664 1.00 73.01 H new ATOM 0 HD2 HIS A 13 9.814 26.968 11.373 1.00 61.24 H new ATOM 0 HE1 HIS A 13 7.590 30.536 11.933 1.00 33.34 H new ATOM 0 HE2 HIS A 13 8.058 28.206 12.847 1.00 15.21 H new ATOM 179 N GLN A 14 9.868 28.264 5.639 1.00 54.03 N ATOM 180 CA GLN A 14 10.261 28.681 4.298 1.00 1.52 C ATOM 181 C GLN A 14 9.411 29.855 3.822 1.00 5.22 C ATOM 182 O GLN A 14 8.398 30.190 4.437 1.00 72.34 O ATOM 183 CB GLN A 14 10.132 27.513 3.319 1.00 5.31 C ATOM 184 CG GLN A 14 11.410 26.703 3.168 1.00 73.13 C ATOM 185 CD GLN A 14 11.142 25.226 2.957 1.00 21.34 C ATOM 186 OE1 GLN A 14 10.933 24.479 3.914 1.00 71.43 O ATOM 187 NE2 GLN A 14 11.147 24.796 1.701 1.00 21.21 N ATOM 0 H GLN A 14 8.879 28.036 5.737 1.00 54.03 H new ATOM 0 HA GLN A 14 11.302 29.001 4.335 1.00 1.52 H new ATOM 0 HB2 GLN A 14 9.332 26.854 3.656 1.00 5.31 H new ATOM 0 HB3 GLN A 14 9.838 27.899 2.343 1.00 5.31 H new ATOM 0 HG2 GLN A 14 11.983 27.089 2.325 1.00 73.13 H new ATOM 0 HG3 GLN A 14 12.026 26.833 4.058 1.00 73.13 H new ATOM 0 HE21 GLN A 14 11.325 25.450 0.939 1.00 21.21 H new ATOM 0 HE22 GLN A 14 10.973 23.812 1.498 1.00 21.21 H new ATOM 196 N CYS A 15 9.831 30.476 2.726 1.00 42.43 N ATOM 197 CA CYS A 15 9.109 31.614 2.168 1.00 41.42 C ATOM 198 C CYS A 15 7.761 31.179 1.602 1.00 22.34 C ATOM 199 O CYS A 15 7.647 30.116 0.991 1.00 54.42 O ATOM 200 CB CYS A 15 9.941 32.287 1.075 1.00 61.33 C ATOM 201 SG CYS A 15 9.341 33.922 0.591 1.00 53.11 S ATOM 0 H CYS A 15 10.668 30.211 2.206 1.00 42.43 H new ATOM 0 HA CYS A 15 8.932 32.329 2.972 1.00 41.42 H new ATOM 0 HB2 CYS A 15 10.971 32.378 1.421 1.00 61.33 H new ATOM 0 HB3 CYS A 15 9.956 31.643 0.196 1.00 61.33 H new ATOM 0 HG CYS A 15 9.974 34.319 -0.473 1.00 53.11 H new ATOM 207 N VAL A 16 6.742 32.006 1.812 1.00 30.24 N ATOM 208 CA VAL A 16 5.401 31.706 1.324 1.00 2.03 C ATOM 209 C VAL A 16 5.318 31.868 -0.189 1.00 43.13 C ATOM 210 O VAL A 16 4.501 31.227 -0.849 1.00 34.52 O ATOM 211 CB VAL A 16 4.347 32.614 1.985 1.00 2.22 C ATOM 212 CG1 VAL A 16 4.422 32.504 3.500 1.00 34.35 C ATOM 213 CG2 VAL A 16 4.532 34.056 1.538 1.00 55.50 C ATOM 0 H VAL A 16 6.819 32.889 2.317 1.00 30.24 H new ATOM 0 HA VAL A 16 5.193 30.669 1.587 1.00 2.03 H new ATOM 0 HB VAL A 16 3.358 32.283 1.669 1.00 2.22 H new ATOM 0 HG11 VAL A 16 3.670 33.152 3.950 1.00 34.35 H new ATOM 0 HG12 VAL A 16 4.237 31.472 3.799 1.00 34.35 H new ATOM 0 HG13 VAL A 16 5.412 32.808 3.838 1.00 34.35 H new ATOM 0 HG21 VAL A 16 3.779 34.684 2.014 1.00 55.50 H new ATOM 0 HG22 VAL A 16 5.526 34.401 1.824 1.00 55.50 H new ATOM 0 HG23 VAL A 16 4.424 34.118 0.455 1.00 55.50 H new ATOM 223 N SER A 17 6.171 32.730 -0.734 1.00 60.13 N ATOM 224 CA SER A 17 6.192 32.979 -2.171 1.00 5.32 C ATOM 225 C SER A 17 6.913 31.854 -2.907 1.00 35.50 C ATOM 226 O SER A 17 6.323 31.166 -3.742 1.00 12.14 O ATOM 227 CB SER A 17 6.875 34.316 -2.468 1.00 14.14 C ATOM 228 OG SER A 17 7.376 34.350 -3.793 1.00 31.23 O ATOM 0 H SER A 17 6.856 33.267 -0.203 1.00 60.13 H new ATOM 0 HA SER A 17 5.161 33.018 -2.523 1.00 5.32 H new ATOM 0 HB2 SER A 17 6.165 35.130 -2.323 1.00 14.14 H new ATOM 0 HB3 SER A 17 7.691 34.475 -1.763 1.00 14.14 H new ATOM 0 HG SER A 17 7.954 35.134 -3.904 1.00 31.23 H new ATOM 234 N CYS A 18 8.190 31.671 -2.592 1.00 11.44 N ATOM 235 CA CYS A 18 8.992 30.630 -3.223 1.00 64.20 C ATOM 236 C CYS A 18 9.305 29.511 -2.235 1.00 65.21 C ATOM 237 O CYS A 18 8.711 28.435 -2.291 1.00 64.01 O ATOM 238 CB CYS A 18 10.292 31.220 -3.772 1.00 11.41 C ATOM 239 SG CYS A 18 11.402 30.001 -4.512 1.00 65.51 S ATOM 0 H CYS A 18 8.692 32.231 -1.903 1.00 11.44 H new ATOM 0 HA CYS A 18 8.415 30.212 -4.048 1.00 64.20 H new ATOM 0 HB2 CYS A 18 10.048 31.975 -4.520 1.00 11.41 H new ATOM 0 HB3 CYS A 18 10.817 31.730 -2.964 1.00 11.41 H new ATOM 0 HG CYS A 18 12.472 30.597 -4.949 1.00 65.51 H new ATOM 245 N GLY A 19 10.245 29.772 -1.331 1.00 13.12 N ATOM 246 CA GLY A 19 10.622 28.777 -0.344 1.00 61.13 C ATOM 247 C GLY A 19 12.050 28.949 0.136 1.00 74.32 C ATOM 248 O GLY A 19 12.760 27.967 0.353 1.00 4.03 O ATOM 0 H GLY A 19 10.752 30.655 -1.265 1.00 13.12 H new ATOM 0 HA2 GLY A 19 9.945 28.840 0.508 1.00 61.13 H new ATOM 0 HA3 GLY A 19 10.503 27.782 -0.772 1.00 61.13 H new ATOM 252 N ILE A 20 12.471 30.198 0.300 1.00 54.22 N ATOM 253 CA ILE A 20 13.823 30.494 0.756 1.00 12.34 C ATOM 254 C ILE A 20 14.102 29.842 2.106 1.00 4.43 C ATOM 255 O ILE A 20 13.221 29.756 2.960 1.00 53.52 O ATOM 256 CB ILE A 20 14.058 32.012 0.873 1.00 32.14 C ATOM 257 CG1 ILE A 20 13.847 32.689 -0.483 1.00 22.34 C ATOM 258 CG2 ILE A 20 15.457 32.292 1.400 1.00 45.14 C ATOM 259 CD1 ILE A 20 12.493 33.348 -0.625 1.00 42.10 C ATOM 0 H ILE A 20 11.895 31.021 0.124 1.00 54.22 H new ATOM 0 HA ILE A 20 14.505 30.086 0.010 1.00 12.34 H new ATOM 0 HB ILE A 20 13.336 32.423 1.579 1.00 32.14 H new ATOM 0 HG12 ILE A 20 14.624 33.439 -0.631 1.00 22.34 H new ATOM 0 HG13 ILE A 20 13.966 31.947 -1.273 1.00 22.34 H new ATOM 0 HG21 ILE A 20 15.608 33.369 1.477 1.00 45.14 H new ATOM 0 HG22 ILE A 20 15.573 31.838 2.384 1.00 45.14 H new ATOM 0 HG23 ILE A 20 16.194 31.870 0.717 1.00 45.14 H new ATOM 0 HD11 ILE A 20 12.413 33.807 -1.610 1.00 42.10 H new ATOM 0 HD12 ILE A 20 11.710 32.599 -0.510 1.00 42.10 H new ATOM 0 HD13 ILE A 20 12.379 34.113 0.142 1.00 42.10 H new ATOM 271 N ASN A 21 15.337 29.386 2.292 1.00 34.24 N ATOM 272 CA ASN A 21 15.734 28.743 3.540 1.00 74.53 C ATOM 273 C ASN A 21 15.970 29.778 4.635 1.00 54.12 C ATOM 274 O ASN A 21 17.076 29.897 5.163 1.00 73.41 O ATOM 275 CB ASN A 21 17.000 27.910 3.328 1.00 53.11 C ATOM 276 CG ASN A 21 16.696 26.515 2.817 1.00 53.14 C ATOM 277 OD1 ASN A 21 16.082 26.348 1.762 1.00 1.44 O ATOM 278 ND2 ASN A 21 17.125 25.505 3.564 1.00 71.33 N ATOM 0 H ASN A 21 16.079 29.450 1.595 1.00 34.24 H new ATOM 0 HA ASN A 21 14.923 28.086 3.855 1.00 74.53 H new ATOM 0 HB2 ASN A 21 17.652 28.420 2.619 1.00 53.11 H new ATOM 0 HB3 ASN A 21 17.546 27.838 4.269 1.00 53.11 H new ATOM 0 HD21 ASN A 21 16.950 24.544 3.271 1.00 71.33 H new ATOM 0 HD22 ASN A 21 17.630 25.690 4.431 1.00 71.33 H new ATOM 285 N ILE A 22 14.923 30.525 4.971 1.00 21.40 N ATOM 286 CA ILE A 22 15.016 31.549 6.004 1.00 21.42 C ATOM 287 C ILE A 22 14.486 31.034 7.338 1.00 73.41 C ATOM 288 O ILE A 22 13.876 31.779 8.104 1.00 22.24 O ATOM 289 CB ILE A 22 14.238 32.818 5.611 1.00 73.14 C ATOM 290 CG1 ILE A 22 12.795 32.464 5.243 1.00 1.41 C ATOM 291 CG2 ILE A 22 14.927 33.524 4.453 1.00 41.22 C ATOM 292 CD1 ILE A 22 11.884 33.668 5.148 1.00 74.22 C ATOM 0 H ILE A 22 14.001 30.440 4.543 1.00 21.40 H new ATOM 0 HA ILE A 22 16.072 31.798 6.107 1.00 21.42 H new ATOM 0 HB ILE A 22 14.220 33.495 6.465 1.00 73.14 H new ATOM 0 HG12 ILE A 22 12.790 31.939 4.288 1.00 1.41 H new ATOM 0 HG13 ILE A 22 12.397 31.775 5.988 1.00 1.41 H new ATOM 0 HG21 ILE A 22 14.365 34.419 4.187 1.00 41.22 H new ATOM 0 HG22 ILE A 22 15.938 33.804 4.748 1.00 41.22 H new ATOM 0 HG23 ILE A 22 14.972 32.855 3.594 1.00 41.22 H new ATOM 0 HD11 ILE A 22 10.878 33.343 4.884 1.00 74.22 H new ATOM 0 HD12 ILE A 22 11.859 34.182 6.109 1.00 74.22 H new ATOM 0 HD13 ILE A 22 12.258 34.348 4.383 1.00 74.22 H new ATOM 304 N ALA A 23 14.724 29.754 7.609 1.00 54.51 N ATOM 305 CA ALA A 23 14.273 29.140 8.852 1.00 44.42 C ATOM 306 C ALA A 23 15.053 29.681 10.045 1.00 5.13 C ATOM 307 O ALA A 23 16.260 29.468 10.159 1.00 33.41 O ATOM 308 CB ALA A 23 14.409 27.627 8.772 1.00 12.01 C ATOM 0 H ALA A 23 15.226 29.123 6.985 1.00 54.51 H new ATOM 0 HA ALA A 23 13.222 29.392 8.994 1.00 44.42 H new ATOM 0 HB1 ALA A 23 14.069 27.181 9.707 1.00 12.01 H new ATOM 0 HB2 ALA A 23 13.803 27.250 7.948 1.00 12.01 H new ATOM 0 HB3 ALA A 23 15.453 27.364 8.604 1.00 12.01 H new ATOM 314 N GLY A 24 14.356 30.383 10.933 1.00 2.44 N ATOM 315 CA GLY A 24 15.001 30.945 12.106 1.00 32.53 C ATOM 316 C GLY A 24 15.975 32.052 11.758 1.00 2.23 C ATOM 317 O GLY A 24 16.836 32.406 12.563 1.00 22.12 O ATOM 0 H GLY A 24 13.356 30.573 10.861 1.00 2.44 H new ATOM 0 HA2 GLY A 24 14.241 31.334 12.783 1.00 32.53 H new ATOM 0 HA3 GLY A 24 15.529 30.155 12.640 1.00 32.53 H new ATOM 321 N MET A 25 15.841 32.600 10.555 1.00 53.11 N ATOM 322 CA MET A 25 16.717 33.674 10.102 1.00 23.03 C ATOM 323 C MET A 25 15.964 34.999 10.035 1.00 60.32 C ATOM 324 O MET A 25 14.808 35.088 10.449 1.00 62.04 O ATOM 325 CB MET A 25 17.305 33.338 8.730 1.00 30.54 C ATOM 326 CG MET A 25 18.065 32.021 8.701 1.00 52.30 C ATOM 327 SD MET A 25 19.144 31.875 7.264 1.00 24.54 S ATOM 328 CE MET A 25 19.880 30.268 7.557 1.00 45.03 C ATOM 0 H MET A 25 15.134 32.318 9.876 1.00 53.11 H new ATOM 0 HA MET A 25 17.529 33.774 10.822 1.00 23.03 H new ATOM 0 HB2 MET A 25 16.499 33.299 7.998 1.00 30.54 H new ATOM 0 HB3 MET A 25 17.975 34.142 8.424 1.00 30.54 H new ATOM 0 HG2 MET A 25 18.661 31.930 9.609 1.00 52.30 H new ATOM 0 HG3 MET A 25 17.354 31.195 8.702 1.00 52.30 H new ATOM 0 HE1 MET A 25 20.575 30.033 6.750 1.00 45.03 H new ATOM 0 HE2 MET A 25 20.416 30.281 8.506 1.00 45.03 H new ATOM 0 HE3 MET A 25 19.097 29.510 7.593 1.00 45.03 H new ATOM 338 N SER A 26 16.627 36.025 9.511 1.00 55.10 N ATOM 339 CA SER A 26 16.020 37.346 9.393 1.00 4.13 C ATOM 340 C SER A 26 15.036 37.391 8.228 1.00 23.53 C ATOM 341 O SER A 26 15.398 37.114 7.085 1.00 2.40 O ATOM 342 CB SER A 26 17.102 38.412 9.203 1.00 32.52 C ATOM 343 OG SER A 26 18.163 38.232 10.125 1.00 33.42 O ATOM 0 H SER A 26 17.584 35.967 9.162 1.00 55.10 H new ATOM 0 HA SER A 26 15.474 37.551 10.314 1.00 4.13 H new ATOM 0 HB2 SER A 26 17.489 38.365 8.185 1.00 32.52 H new ATOM 0 HB3 SER A 26 16.667 39.403 9.333 1.00 32.52 H new ATOM 0 HG SER A 26 18.842 38.924 9.982 1.00 33.42 H new ATOM 349 N ALA A 27 13.790 37.740 8.528 1.00 13.20 N ATOM 350 CA ALA A 27 12.753 37.823 7.507 1.00 50.13 C ATOM 351 C ALA A 27 11.430 38.290 8.104 1.00 31.11 C ATOM 352 O ALA A 27 11.240 38.253 9.319 1.00 14.44 O ATOM 353 CB ALA A 27 12.579 36.476 6.821 1.00 13.11 C ATOM 0 H ALA A 27 13.474 37.970 9.470 1.00 13.20 H new ATOM 0 HA ALA A 27 13.066 38.558 6.766 1.00 50.13 H new ATOM 0 HB1 ALA A 27 11.801 36.553 6.061 1.00 13.11 H new ATOM 0 HB2 ALA A 27 13.518 36.183 6.351 1.00 13.11 H new ATOM 0 HB3 ALA A 27 12.293 35.726 7.559 1.00 13.11 H new ATOM 359 N ALA A 28 10.519 38.729 7.242 1.00 51.11 N ATOM 360 CA ALA A 28 9.213 39.202 7.685 1.00 62.11 C ATOM 361 C ALA A 28 8.512 38.154 8.542 1.00 33.11 C ATOM 362 O ALA A 28 8.002 37.157 8.030 1.00 71.23 O ATOM 363 CB ALA A 28 8.351 39.570 6.487 1.00 72.14 C ATOM 0 H ALA A 28 10.661 38.767 6.233 1.00 51.11 H new ATOM 0 HA ALA A 28 9.364 40.092 8.297 1.00 62.11 H new ATOM 0 HB1 ALA A 28 7.379 39.921 6.833 1.00 72.14 H new ATOM 0 HB2 ALA A 28 8.840 40.359 5.916 1.00 72.14 H new ATOM 0 HB3 ALA A 28 8.216 38.694 5.853 1.00 72.14 H new ATOM 369 N THR A 29 8.489 38.385 9.851 1.00 4.02 N ATOM 370 CA THR A 29 7.852 37.460 10.780 1.00 41.11 C ATOM 371 C THR A 29 6.556 38.041 11.332 1.00 13.41 C ATOM 372 O THR A 29 6.568 39.042 12.050 1.00 63.22 O ATOM 373 CB THR A 29 8.786 37.111 11.954 1.00 31.50 C ATOM 374 OG1 THR A 29 10.097 37.633 11.710 1.00 74.22 O ATOM 375 CG2 THR A 29 8.864 35.604 12.154 1.00 54.53 C ATOM 0 H THR A 29 8.905 39.206 10.292 1.00 4.02 H new ATOM 0 HA THR A 29 7.630 36.552 10.220 1.00 41.11 H new ATOM 0 HB THR A 29 8.379 37.562 12.859 1.00 31.50 H new ATOM 0 HG1 THR A 29 10.281 37.620 10.747 1.00 74.22 H new ATOM 0 HG21 THR A 29 9.529 35.382 12.988 1.00 54.53 H new ATOM 0 HG22 THR A 29 7.869 35.214 12.369 1.00 54.53 H new ATOM 0 HG23 THR A 29 9.249 35.136 11.248 1.00 54.53 H new ATOM 383 N PHE A 30 5.437 37.408 10.994 1.00 44.32 N ATOM 384 CA PHE A 30 4.131 37.863 11.456 1.00 4.42 C ATOM 385 C PHE A 30 3.247 36.680 11.839 1.00 3.10 C ATOM 386 O PHE A 30 3.598 35.525 11.600 1.00 63.55 O ATOM 387 CB PHE A 30 3.445 38.697 10.372 1.00 3.53 C ATOM 388 CG PHE A 30 3.248 37.956 9.081 1.00 52.42 C ATOM 389 CD1 PHE A 30 4.307 37.762 8.209 1.00 0.50 C ATOM 390 CD2 PHE A 30 2.003 37.454 8.738 1.00 14.35 C ATOM 391 CE1 PHE A 30 4.129 37.081 7.020 1.00 72.31 C ATOM 392 CE2 PHE A 30 1.818 36.771 7.551 1.00 4.41 C ATOM 393 CZ PHE A 30 2.882 36.585 6.690 1.00 4.42 C ATOM 0 H PHE A 30 5.409 36.578 10.402 1.00 44.32 H new ATOM 0 HA PHE A 30 4.282 38.482 12.340 1.00 4.42 H new ATOM 0 HB2 PHE A 30 2.476 39.032 10.741 1.00 3.53 H new ATOM 0 HB3 PHE A 30 4.039 39.591 10.182 1.00 3.53 H new ATOM 0 HD1 PHE A 30 5.284 38.148 8.462 1.00 0.50 H new ATOM 0 HD2 PHE A 30 1.167 37.598 9.406 1.00 14.35 H new ATOM 0 HE1 PHE A 30 4.963 36.937 6.349 1.00 72.31 H new ATOM 0 HE2 PHE A 30 0.843 36.383 7.297 1.00 4.41 H new ATOM 0 HZ PHE A 30 2.740 36.053 5.761 1.00 4.42 H new ATOM 403 N LYS A 31 2.098 36.977 12.436 1.00 21.12 N ATOM 404 CA LYS A 31 1.162 35.940 12.853 1.00 74.23 C ATOM 405 C LYS A 31 -0.099 35.968 11.994 1.00 10.54 C ATOM 406 O LYS A 31 -0.763 37.000 11.885 1.00 74.20 O ATOM 407 CB LYS A 31 0.792 36.120 14.327 1.00 71.22 C ATOM 408 CG LYS A 31 -0.348 35.224 14.782 1.00 45.51 C ATOM 409 CD LYS A 31 -0.716 35.485 16.233 1.00 61.31 C ATOM 410 CE LYS A 31 0.434 35.147 17.169 1.00 4.31 C ATOM 411 NZ LYS A 31 -0.043 34.841 18.546 1.00 4.11 N ATOM 0 H LYS A 31 1.792 37.928 12.642 1.00 21.12 H new ATOM 0 HA LYS A 31 1.648 34.973 12.723 1.00 74.23 H new ATOM 0 HB2 LYS A 31 1.670 35.917 14.941 1.00 71.22 H new ATOM 0 HB3 LYS A 31 0.516 37.160 14.499 1.00 71.22 H new ATOM 0 HG2 LYS A 31 -1.219 35.392 14.149 1.00 45.51 H new ATOM 0 HG3 LYS A 31 -0.062 34.179 14.660 1.00 45.51 H new ATOM 0 HD2 LYS A 31 -0.992 36.532 16.357 1.00 61.31 H new ATOM 0 HD3 LYS A 31 -1.590 34.892 16.500 1.00 61.31 H new ATOM 0 HE2 LYS A 31 0.982 34.291 16.776 1.00 4.31 H new ATOM 0 HE3 LYS A 31 1.132 35.984 17.204 1.00 4.31 H new ATOM 0 HZ1 LYS A 31 0.771 34.616 19.153 1.00 4.11 H new ATOM 0 HZ2 LYS A 31 -0.544 35.667 18.931 1.00 4.11 H new ATOM 0 HZ3 LYS A 31 -0.689 34.026 18.517 1.00 4.11 H new ATOM 425 N CYS A 32 -0.423 34.831 11.389 1.00 10.33 N ATOM 426 CA CYS A 32 -1.605 34.726 10.541 1.00 11.31 C ATOM 427 C CYS A 32 -2.879 34.905 11.360 1.00 74.41 C ATOM 428 O CYS A 32 -3.112 34.212 12.351 1.00 4.53 O ATOM 429 CB CYS A 32 -1.628 33.374 9.828 1.00 61.24 C ATOM 430 SG CYS A 32 -2.826 33.271 8.478 1.00 53.55 S ATOM 0 H CYS A 32 0.116 33.969 11.470 1.00 10.33 H new ATOM 0 HA CYS A 32 -1.559 35.520 9.796 1.00 11.31 H new ATOM 0 HB2 CYS A 32 -0.633 33.167 9.433 1.00 61.24 H new ATOM 0 HB3 CYS A 32 -1.850 32.595 10.557 1.00 61.24 H new ATOM 0 HG CYS A 32 -3.256 32.049 8.372 1.00 53.55 H new ATOM 436 N PRO A 33 -3.726 35.856 10.938 1.00 3.14 N ATOM 437 CA PRO A 33 -4.990 36.149 11.619 1.00 35.31 C ATOM 438 C PRO A 33 -6.012 35.029 11.452 1.00 64.34 C ATOM 439 O PRO A 33 -7.081 35.054 12.061 1.00 1.42 O ATOM 440 CB PRO A 33 -5.478 37.425 10.928 1.00 32.33 C ATOM 441 CG PRO A 33 -4.846 37.391 9.580 1.00 62.21 C ATOM 442 CD PRO A 33 -3.513 36.719 9.764 1.00 11.13 C ATOM 0 HA PRO A 33 -4.858 36.255 12.696 1.00 35.31 H new ATOM 0 HB2 PRO A 33 -6.565 37.445 10.855 1.00 32.33 H new ATOM 0 HB3 PRO A 33 -5.180 38.315 11.483 1.00 32.33 H new ATOM 0 HG2 PRO A 33 -5.466 36.841 8.872 1.00 62.21 H new ATOM 0 HG3 PRO A 33 -4.724 38.398 9.181 1.00 62.21 H new ATOM 0 HD2 PRO A 33 -3.230 36.140 8.885 1.00 11.13 H new ATOM 0 HD3 PRO A 33 -2.718 37.444 9.937 1.00 11.13 H new ATOM 450 N ASP A 34 -5.675 34.047 10.623 1.00 71.25 N ATOM 451 CA ASP A 34 -6.563 32.916 10.376 1.00 5.21 C ATOM 452 C ASP A 34 -6.294 31.789 11.368 1.00 73.40 C ATOM 453 O ASP A 34 -7.206 31.316 12.047 1.00 15.03 O ATOM 454 CB ASP A 34 -6.388 32.406 8.945 1.00 22.30 C ATOM 455 CG ASP A 34 -7.600 31.641 8.451 1.00 31.11 C ATOM 456 OD1 ASP A 34 -8.734 32.072 8.747 1.00 41.24 O ATOM 457 OD2 ASP A 34 -7.415 30.611 7.770 1.00 61.43 O ATOM 0 H ASP A 34 -4.794 34.011 10.111 1.00 71.25 H new ATOM 0 HA ASP A 34 -7.590 33.255 10.509 1.00 5.21 H new ATOM 0 HB2 ASP A 34 -6.200 33.250 8.282 1.00 22.30 H new ATOM 0 HB3 ASP A 34 -5.511 31.761 8.897 1.00 22.30 H new ATOM 462 N CYS A 35 -5.039 31.362 11.445 1.00 62.20 N ATOM 463 CA CYS A 35 -4.651 30.288 12.353 1.00 64.15 C ATOM 464 C CYS A 35 -3.746 30.814 13.462 1.00 43.01 C ATOM 465 O CYS A 35 -3.923 30.480 14.633 1.00 53.24 O ATOM 466 CB CYS A 35 -3.939 29.174 11.583 1.00 34.21 C ATOM 467 SG CYS A 35 -2.660 29.761 10.449 1.00 64.12 S ATOM 0 H CYS A 35 -4.273 31.743 10.890 1.00 62.20 H new ATOM 0 HA CYS A 35 -5.556 29.885 12.808 1.00 64.15 H new ATOM 0 HB2 CYS A 35 -3.488 28.485 12.297 1.00 34.21 H new ATOM 0 HB3 CYS A 35 -4.679 28.608 11.017 1.00 34.21 H new ATOM 0 HG CYS A 35 -3.141 29.813 9.242 1.00 64.12 H new ATOM 473 N GLY A 36 -2.773 31.638 13.084 1.00 0.24 N ATOM 474 CA GLY A 36 -1.853 32.196 14.059 1.00 73.23 C ATOM 475 C GLY A 36 -0.481 31.556 13.993 1.00 43.24 C ATOM 476 O GLY A 36 0.285 31.616 14.954 1.00 21.11 O ATOM 0 H GLY A 36 -2.605 31.929 12.121 1.00 0.24 H new ATOM 0 HA2 GLY A 36 -1.758 33.269 13.892 1.00 73.23 H new ATOM 0 HA3 GLY A 36 -2.265 32.064 15.060 1.00 73.23 H new ATOM 480 N GLN A 37 -0.170 30.941 12.856 1.00 50.51 N ATOM 481 CA GLN A 37 1.119 30.286 12.670 1.00 61.00 C ATOM 482 C GLN A 37 2.186 31.292 12.250 1.00 73.22 C ATOM 483 O GLN A 37 1.949 32.137 11.387 1.00 11.04 O ATOM 484 CB GLN A 37 1.005 29.178 11.622 1.00 61.22 C ATOM 485 CG GLN A 37 -0.001 28.098 11.985 1.00 34.00 C ATOM 486 CD GLN A 37 0.632 26.934 12.722 1.00 53.20 C ATOM 487 OE1 GLN A 37 0.186 26.554 13.805 1.00 71.21 O ATOM 488 NE2 GLN A 37 1.677 26.361 12.137 1.00 4.34 N ATOM 0 H GLN A 37 -0.793 30.883 12.050 1.00 50.51 H new ATOM 0 HA GLN A 37 1.415 29.847 13.622 1.00 61.00 H new ATOM 0 HB2 GLN A 37 0.722 29.620 10.667 1.00 61.22 H new ATOM 0 HB3 GLN A 37 1.984 28.719 11.483 1.00 61.22 H new ATOM 0 HG2 GLN A 37 -0.786 28.532 12.605 1.00 34.00 H new ATOM 0 HG3 GLN A 37 -0.478 27.731 11.076 1.00 34.00 H new ATOM 0 HE21 GLN A 37 2.013 26.709 11.239 1.00 4.34 H new ATOM 0 HE22 GLN A 37 2.144 25.573 12.586 1.00 4.34 H new ATOM 497 N GLU A 38 3.360 31.194 12.866 1.00 52.14 N ATOM 498 CA GLU A 38 4.462 32.097 12.555 1.00 11.12 C ATOM 499 C GLU A 38 4.880 31.963 11.094 1.00 40.02 C ATOM 500 O GLU A 38 5.397 30.926 10.678 1.00 71.41 O ATOM 501 CB GLU A 38 5.657 31.811 13.467 1.00 12.42 C ATOM 502 CG GLU A 38 6.757 32.855 13.373 1.00 25.31 C ATOM 503 CD GLU A 38 7.991 32.475 14.169 1.00 62.55 C ATOM 504 OE1 GLU A 38 8.013 32.735 15.390 1.00 54.32 O ATOM 505 OE2 GLU A 38 8.935 31.917 13.571 1.00 71.15 O ATOM 0 H GLU A 38 3.572 30.499 13.582 1.00 52.14 H new ATOM 0 HA GLU A 38 4.120 33.118 12.725 1.00 11.12 H new ATOM 0 HB2 GLU A 38 5.310 31.752 14.499 1.00 12.42 H new ATOM 0 HB3 GLU A 38 6.071 30.835 13.214 1.00 12.42 H new ATOM 0 HG2 GLU A 38 7.032 32.994 12.328 1.00 25.31 H new ATOM 0 HG3 GLU A 38 6.377 33.811 13.733 1.00 25.31 H new ATOM 512 N ILE A 39 4.652 33.019 10.320 1.00 31.11 N ATOM 513 CA ILE A 39 5.005 33.020 8.906 1.00 61.30 C ATOM 514 C ILE A 39 6.293 33.798 8.661 1.00 24.05 C ATOM 515 O ILE A 39 6.455 34.918 9.145 1.00 4.24 O ATOM 516 CB ILE A 39 3.881 33.626 8.045 1.00 0.23 C ATOM 517 CG1 ILE A 39 2.519 33.100 8.502 1.00 71.31 C ATOM 518 CG2 ILE A 39 4.111 33.311 6.575 1.00 61.11 C ATOM 519 CD1 ILE A 39 1.363 33.613 7.671 1.00 25.23 C ATOM 0 H ILE A 39 4.224 33.885 10.649 1.00 31.11 H new ATOM 0 HA ILE A 39 5.152 31.979 8.617 1.00 61.30 H new ATOM 0 HB ILE A 39 3.892 34.709 8.170 1.00 0.23 H new ATOM 0 HG12 ILE A 39 2.528 32.011 8.464 1.00 71.31 H new ATOM 0 HG13 ILE A 39 2.361 33.381 9.543 1.00 71.31 H new ATOM 0 HG21 ILE A 39 3.308 33.746 5.980 1.00 61.11 H new ATOM 0 HG22 ILE A 39 5.066 33.730 6.258 1.00 61.11 H new ATOM 0 HG23 ILE A 39 4.124 32.230 6.432 1.00 61.11 H new ATOM 0 HD11 ILE A 39 0.429 33.199 8.052 1.00 25.23 H new ATOM 0 HD12 ILE A 39 1.328 34.701 7.729 1.00 25.23 H new ATOM 0 HD13 ILE A 39 1.498 33.309 6.633 1.00 25.23 H new ATOM 531 N SER A 40 7.207 33.197 7.906 1.00 50.12 N ATOM 532 CA SER A 40 8.483 33.833 7.598 1.00 73.20 C ATOM 533 C SER A 40 8.659 33.995 6.091 1.00 23.02 C ATOM 534 O SER A 40 8.855 33.017 5.369 1.00 0.14 O ATOM 535 CB SER A 40 9.638 33.011 8.173 1.00 40.02 C ATOM 536 OG SER A 40 10.750 33.836 8.476 1.00 54.14 O ATOM 0 H SER A 40 7.088 32.271 7.496 1.00 50.12 H new ATOM 0 HA SER A 40 8.488 34.823 8.055 1.00 73.20 H new ATOM 0 HB2 SER A 40 9.308 32.495 9.075 1.00 40.02 H new ATOM 0 HB3 SER A 40 9.934 32.244 7.457 1.00 40.02 H new ATOM 0 HG SER A 40 11.474 33.287 8.844 1.00 54.14 H new ATOM 542 N ARG A 41 8.589 35.237 5.624 1.00 55.11 N ATOM 543 CA ARG A 41 8.739 35.529 4.203 1.00 21.43 C ATOM 544 C ARG A 41 9.984 36.374 3.951 1.00 51.22 C ATOM 545 O ARG A 41 10.125 37.468 4.499 1.00 51.24 O ATOM 546 CB ARG A 41 7.500 36.255 3.676 1.00 44.10 C ATOM 547 CG ARG A 41 6.190 35.616 4.106 1.00 2.25 C ATOM 548 CD ARG A 41 4.999 36.489 3.743 1.00 70.32 C ATOM 549 NE ARG A 41 5.056 36.943 2.356 1.00 61.31 N ATOM 550 CZ ARG A 41 4.169 37.772 1.817 1.00 61.42 C ATOM 551 NH1 ARG A 41 3.162 38.235 2.544 1.00 3.04 N ATOM 552 NH2 ARG A 41 4.289 38.139 0.547 1.00 34.04 N ATOM 0 H ARG A 41 8.429 36.057 6.209 1.00 55.11 H new ATOM 0 HA ARG A 41 8.849 34.583 3.672 1.00 21.43 H new ATOM 0 HB2 ARG A 41 7.521 37.289 4.021 1.00 44.10 H new ATOM 0 HB3 ARG A 41 7.541 36.282 2.587 1.00 44.10 H new ATOM 0 HG2 ARG A 41 6.086 34.641 3.630 1.00 2.25 H new ATOM 0 HG3 ARG A 41 6.203 35.446 5.183 1.00 2.25 H new ATOM 0 HD2 ARG A 41 4.077 35.930 3.904 1.00 70.32 H new ATOM 0 HD3 ARG A 41 4.967 37.353 4.406 1.00 70.32 H new ATOM 0 HE ARG A 41 5.819 36.605 1.769 1.00 61.31 H new ATOM 0 HH11 ARG A 41 3.067 37.955 3.520 1.00 3.04 H new ATOM 0 HH12 ARG A 41 2.483 38.871 2.127 1.00 3.04 H new ATOM 0 HH21 ARG A 41 5.063 37.784 -0.015 1.00 34.04 H new ATOM 0 HH22 ARG A 41 3.608 38.776 0.134 1.00 34.04 H new ATOM 566 N CYS A 42 10.883 35.860 3.120 1.00 62.15 N ATOM 567 CA CYS A 42 12.117 36.567 2.795 1.00 22.14 C ATOM 568 C CYS A 42 11.819 37.964 2.261 1.00 60.11 C ATOM 569 O CYS A 42 10.682 38.274 1.906 1.00 51.02 O ATOM 570 CB CYS A 42 12.927 35.776 1.767 1.00 43.41 C ATOM 571 SG CYS A 42 14.714 36.032 1.880 1.00 32.42 S ATOM 0 H CYS A 42 10.781 34.956 2.659 1.00 62.15 H new ATOM 0 HA CYS A 42 12.702 36.665 3.709 1.00 22.14 H new ATOM 0 HB2 CYS A 42 12.714 34.714 1.892 1.00 43.41 H new ATOM 0 HB3 CYS A 42 12.594 36.053 0.767 1.00 43.41 H new ATOM 0 HG CYS A 42 15.296 35.494 0.849 1.00 32.42 H new ATOM 577 N SER A 43 12.848 38.804 2.208 1.00 30.21 N ATOM 578 CA SER A 43 12.695 40.170 1.722 1.00 2.23 C ATOM 579 C SER A 43 11.971 40.192 0.380 1.00 74.42 C ATOM 580 O SER A 43 11.224 41.123 0.078 1.00 33.25 O ATOM 581 CB SER A 43 14.063 40.842 1.587 1.00 22.21 C ATOM 582 OG SER A 43 14.919 40.475 2.655 1.00 0.34 O ATOM 0 H SER A 43 13.796 38.562 2.496 1.00 30.21 H new ATOM 0 HA SER A 43 12.096 40.722 2.447 1.00 2.23 H new ATOM 0 HB2 SER A 43 14.519 40.559 0.638 1.00 22.21 H new ATOM 0 HB3 SER A 43 13.940 41.925 1.571 1.00 22.21 H new ATOM 0 HG SER A 43 15.787 40.916 2.545 1.00 0.34 H new ATOM 588 N LYS A 44 12.197 39.158 -0.424 1.00 31.01 N ATOM 589 CA LYS A 44 11.566 39.055 -1.734 1.00 62.25 C ATOM 590 C LYS A 44 10.056 39.241 -1.628 1.00 0.53 C ATOM 591 O LYS A 44 9.412 39.718 -2.563 1.00 44.24 O ATOM 592 CB LYS A 44 11.879 37.698 -2.369 1.00 24.34 C ATOM 593 CG LYS A 44 13.355 37.490 -2.663 1.00 51.25 C ATOM 594 CD LYS A 44 13.861 38.480 -3.699 1.00 42.03 C ATOM 595 CE LYS A 44 15.324 38.234 -4.037 1.00 53.10 C ATOM 596 NZ LYS A 44 15.912 39.363 -4.810 1.00 74.35 N ATOM 0 H LYS A 44 12.813 38.379 -0.191 1.00 31.01 H new ATOM 0 HA LYS A 44 11.969 39.847 -2.365 1.00 62.25 H new ATOM 0 HB2 LYS A 44 11.535 36.907 -1.703 1.00 24.34 H new ATOM 0 HB3 LYS A 44 11.315 37.602 -3.297 1.00 24.34 H new ATOM 0 HG2 LYS A 44 13.929 37.599 -1.743 1.00 51.25 H new ATOM 0 HG3 LYS A 44 13.516 36.473 -3.021 1.00 51.25 H new ATOM 0 HD2 LYS A 44 13.259 38.401 -4.604 1.00 42.03 H new ATOM 0 HD3 LYS A 44 13.739 39.496 -3.323 1.00 42.03 H new ATOM 0 HE2 LYS A 44 15.890 38.090 -3.117 1.00 53.10 H new ATOM 0 HE3 LYS A 44 15.414 37.313 -4.614 1.00 53.10 H new ATOM 0 HZ1 LYS A 44 16.909 39.157 -5.021 1.00 74.35 H new ATOM 0 HZ2 LYS A 44 15.388 39.484 -5.700 1.00 74.35 H new ATOM 0 HZ3 LYS A 44 15.850 40.237 -4.250 1.00 74.35 H new ATOM 610 N CYS A 45 9.498 38.865 -0.483 1.00 34.30 N ATOM 611 CA CYS A 45 8.063 38.991 -0.254 1.00 54.41 C ATOM 612 C CYS A 45 7.586 40.407 -0.563 1.00 73.21 C ATOM 613 O CYS A 45 6.423 40.619 -0.908 1.00 1.42 O ATOM 614 CB CYS A 45 7.722 38.630 1.192 1.00 32.32 C ATOM 615 SG CYS A 45 8.133 39.919 2.392 1.00 73.31 S ATOM 0 H CYS A 45 10.017 38.470 0.301 1.00 34.30 H new ATOM 0 HA CYS A 45 7.551 38.300 -0.923 1.00 54.41 H new ATOM 0 HB2 CYS A 45 6.656 38.413 1.259 1.00 32.32 H new ATOM 0 HB3 CYS A 45 8.251 37.716 1.461 1.00 32.32 H new ATOM 0 HG CYS A 45 9.388 39.826 2.716 1.00 73.31 H new ATOM 621 N ARG A 46 8.491 41.372 -0.436 1.00 32.44 N ATOM 622 CA ARG A 46 8.162 42.767 -0.698 1.00 52.43 C ATOM 623 C ARG A 46 7.445 42.914 -2.037 1.00 53.22 C ATOM 624 O ARG A 46 6.555 43.752 -2.189 1.00 61.21 O ATOM 625 CB ARG A 46 9.430 43.623 -0.691 1.00 21.35 C ATOM 626 CG ARG A 46 10.083 43.731 0.678 1.00 64.24 C ATOM 627 CD ARG A 46 9.379 44.756 1.552 1.00 53.20 C ATOM 628 NE ARG A 46 9.701 46.125 1.159 1.00 43.15 N ATOM 629 CZ ARG A 46 9.149 47.199 1.713 1.00 62.41 C ATOM 630 NH1 ARG A 46 8.252 47.062 2.680 1.00 43.32 N ATOM 631 NH2 ARG A 46 9.495 48.412 1.301 1.00 75.44 N ATOM 0 H ARG A 46 9.458 41.213 -0.153 1.00 32.44 H new ATOM 0 HA ARG A 46 7.495 43.111 0.093 1.00 52.43 H new ATOM 0 HB2 ARG A 46 10.148 43.201 -1.394 1.00 21.35 H new ATOM 0 HB3 ARG A 46 9.185 44.623 -1.048 1.00 21.35 H new ATOM 0 HG2 ARG A 46 10.064 42.758 1.169 1.00 64.24 H new ATOM 0 HG3 ARG A 46 11.131 44.009 0.562 1.00 64.24 H new ATOM 0 HD2 ARG A 46 8.301 44.605 1.491 1.00 53.20 H new ATOM 0 HD3 ARG A 46 9.664 44.601 2.593 1.00 53.20 H new ATOM 0 HE ARG A 46 10.388 46.264 0.418 1.00 43.15 H new ATOM 0 HH11 ARG A 46 7.985 46.131 3.000 1.00 43.32 H new ATOM 0 HH12 ARG A 46 7.829 47.888 3.104 1.00 43.32 H new ATOM 0 HH21 ARG A 46 10.185 48.521 0.558 1.00 75.44 H new ATOM 0 HH22 ARG A 46 9.070 49.236 1.727 1.00 75.44 H new ATOM 645 N LYS A 47 7.838 42.095 -3.006 1.00 61.41 N ATOM 646 CA LYS A 47 7.234 42.131 -4.333 1.00 14.45 C ATOM 647 C LYS A 47 5.930 41.339 -4.359 1.00 4.23 C ATOM 648 O LYS A 47 4.991 41.697 -5.069 1.00 62.40 O ATOM 649 CB LYS A 47 8.205 41.571 -5.374 1.00 32.42 C ATOM 650 CG LYS A 47 9.198 42.596 -5.894 1.00 32.43 C ATOM 651 CD LYS A 47 8.523 43.622 -6.789 1.00 21.43 C ATOM 652 CE LYS A 47 9.349 44.894 -6.899 1.00 40.00 C ATOM 653 NZ LYS A 47 10.464 44.749 -7.876 1.00 35.11 N ATOM 0 H LYS A 47 8.574 41.397 -2.897 1.00 61.41 H new ATOM 0 HA LYS A 47 7.012 43.170 -4.576 1.00 14.45 H new ATOM 0 HB2 LYS A 47 8.753 40.737 -4.936 1.00 32.42 H new ATOM 0 HB3 LYS A 47 7.635 41.172 -6.213 1.00 32.42 H new ATOM 0 HG2 LYS A 47 9.674 43.102 -5.054 1.00 32.43 H new ATOM 0 HG3 LYS A 47 9.987 42.090 -6.450 1.00 32.43 H new ATOM 0 HD2 LYS A 47 8.372 43.198 -7.782 1.00 21.43 H new ATOM 0 HD3 LYS A 47 7.537 43.861 -6.391 1.00 21.43 H new ATOM 0 HE2 LYS A 47 8.705 45.720 -7.202 1.00 40.00 H new ATOM 0 HE3 LYS A 47 9.755 45.149 -5.920 1.00 40.00 H new ATOM 0 HZ1 LYS A 47 11.003 45.637 -7.922 1.00 35.11 H new ATOM 0 HZ2 LYS A 47 11.093 43.978 -7.573 1.00 35.11 H new ATOM 0 HZ3 LYS A 47 10.076 44.531 -8.816 1.00 35.11 H new ATOM 667 N GLN A 48 5.881 40.264 -3.579 1.00 61.22 N ATOM 668 CA GLN A 48 4.692 39.422 -3.514 1.00 1.45 C ATOM 669 C GLN A 48 3.653 40.021 -2.572 1.00 13.42 C ATOM 670 O GLN A 48 2.577 39.455 -2.378 1.00 1.14 O ATOM 671 CB GLN A 48 5.064 38.013 -3.051 1.00 61.52 C ATOM 672 CG GLN A 48 5.438 37.078 -4.190 1.00 72.42 C ATOM 673 CD GLN A 48 4.271 36.229 -4.655 1.00 70.31 C ATOM 674 OE1 GLN A 48 3.121 36.484 -4.297 1.00 52.32 O ATOM 675 NE2 GLN A 48 4.561 35.211 -5.458 1.00 3.43 N ATOM 0 H GLN A 48 6.650 39.956 -2.984 1.00 61.22 H new ATOM 0 HA GLN A 48 4.261 39.366 -4.514 1.00 1.45 H new ATOM 0 HB2 GLN A 48 5.900 38.077 -2.355 1.00 61.52 H new ATOM 0 HB3 GLN A 48 4.224 37.586 -2.502 1.00 61.52 H new ATOM 0 HG2 GLN A 48 5.812 37.665 -5.029 1.00 72.42 H new ATOM 0 HG3 GLN A 48 6.251 36.427 -3.869 1.00 72.42 H new ATOM 0 HE21 GLN A 48 5.528 35.036 -5.730 1.00 3.43 H new ATOM 0 HE22 GLN A 48 3.816 34.605 -5.802 1.00 3.43 H new ATOM 684 N SER A 49 3.981 41.170 -1.989 1.00 25.21 N ATOM 685 CA SER A 49 3.078 41.844 -1.064 1.00 31.22 C ATOM 686 C SER A 49 1.714 42.075 -1.708 1.00 4.20 C ATOM 687 O SER A 49 0.685 42.045 -1.035 1.00 50.32 O ATOM 688 CB SER A 49 3.676 43.179 -0.615 1.00 72.41 C ATOM 689 OG SER A 49 2.724 43.950 0.097 1.00 51.24 O ATOM 0 H SER A 49 4.866 41.654 -2.141 1.00 25.21 H new ATOM 0 HA SER A 49 2.945 41.203 -0.193 1.00 31.22 H new ATOM 0 HB2 SER A 49 4.547 42.998 0.015 1.00 72.41 H new ATOM 0 HB3 SER A 49 4.023 43.737 -1.485 1.00 72.41 H new ATOM 0 HG SER A 49 3.131 44.797 0.374 1.00 51.24 H new ATOM 695 N ASN A 50 1.717 42.306 -3.017 1.00 11.42 N ATOM 696 CA ASN A 50 0.481 42.544 -3.753 1.00 73.24 C ATOM 697 C ASN A 50 -0.533 41.436 -3.486 1.00 71.52 C ATOM 698 O ASN A 50 -1.739 41.682 -3.431 1.00 62.14 O ATOM 699 CB ASN A 50 0.767 42.638 -5.253 1.00 55.25 C ATOM 700 CG ASN A 50 -0.474 42.977 -6.058 1.00 65.21 C ATOM 701 OD1 ASN A 50 -1.116 42.096 -6.630 1.00 65.22 O ATOM 702 ND2 ASN A 50 -0.816 44.259 -6.106 1.00 20.13 N ATOM 0 H ASN A 50 2.561 42.333 -3.589 1.00 11.42 H new ATOM 0 HA ASN A 50 0.059 43.489 -3.410 1.00 73.24 H new ATOM 0 HB2 ASN A 50 1.529 43.397 -5.428 1.00 55.25 H new ATOM 0 HB3 ASN A 50 1.176 41.690 -5.602 1.00 55.25 H new ATOM 0 HD21 ASN A 50 -1.641 44.547 -6.633 1.00 20.13 H new ATOM 0 HD22 ASN A 50 -0.254 44.955 -5.616 1.00 20.13 H new ATOM 709 N LEU A 51 -0.037 40.215 -3.320 1.00 64.31 N ATOM 710 CA LEU A 51 -0.899 39.067 -3.058 1.00 5.33 C ATOM 711 C LEU A 51 -0.118 37.942 -2.387 1.00 23.22 C ATOM 712 O LEU A 51 0.925 37.515 -2.883 1.00 23.14 O ATOM 713 CB LEU A 51 -1.522 38.564 -4.361 1.00 12.42 C ATOM 714 CG LEU A 51 -2.728 37.636 -4.213 1.00 54.32 C ATOM 715 CD1 LEU A 51 -3.995 38.442 -3.971 1.00 74.11 C ATOM 716 CD2 LEU A 51 -2.880 36.758 -5.447 1.00 1.41 C ATOM 0 H LEU A 51 0.958 39.994 -3.362 1.00 64.31 H new ATOM 0 HA LEU A 51 -1.693 39.386 -2.383 1.00 5.33 H new ATOM 0 HB2 LEU A 51 -1.824 39.428 -4.953 1.00 12.42 H new ATOM 0 HB3 LEU A 51 -0.753 38.040 -4.930 1.00 12.42 H new ATOM 0 HG LEU A 51 -2.562 36.991 -3.350 1.00 54.32 H new ATOM 0 HD11 LEU A 51 -4.843 37.765 -3.868 1.00 74.11 H new ATOM 0 HD12 LEU A 51 -3.885 39.027 -3.058 1.00 74.11 H new ATOM 0 HD13 LEU A 51 -4.166 39.112 -4.813 1.00 74.11 H new ATOM 0 HD21 LEU A 51 -3.743 36.104 -5.324 1.00 1.41 H new ATOM 0 HD22 LEU A 51 -3.023 37.387 -6.326 1.00 1.41 H new ATOM 0 HD23 LEU A 51 -1.982 36.153 -5.576 1.00 1.41 H new ATOM 728 N TYR A 52 -0.630 37.464 -1.258 1.00 53.33 N ATOM 729 CA TYR A 52 0.019 36.388 -0.519 1.00 51.20 C ATOM 730 C TYR A 52 -0.991 35.319 -0.114 1.00 71.11 C ATOM 731 O TYR A 52 -2.195 35.484 -0.305 1.00 34.02 O ATOM 732 CB TYR A 52 0.716 36.944 0.724 1.00 64.51 C ATOM 733 CG TYR A 52 -0.233 37.279 1.852 1.00 22.51 C ATOM 734 CD1 TYR A 52 -1.195 38.270 1.706 1.00 43.31 C ATOM 735 CD2 TYR A 52 -0.168 36.602 3.064 1.00 13.12 C ATOM 736 CE1 TYR A 52 -2.063 38.580 2.734 1.00 13.14 C ATOM 737 CE2 TYR A 52 -1.034 36.904 4.098 1.00 41.23 C ATOM 738 CZ TYR A 52 -1.979 37.894 3.928 1.00 12.21 C ATOM 739 OH TYR A 52 -2.844 38.199 4.955 1.00 64.24 O ATOM 0 H TYR A 52 -1.493 37.805 -0.835 1.00 53.33 H new ATOM 0 HA TYR A 52 0.763 35.930 -1.171 1.00 51.20 H new ATOM 0 HB2 TYR A 52 1.445 36.215 1.078 1.00 64.51 H new ATOM 0 HB3 TYR A 52 1.271 37.841 0.449 1.00 64.51 H new ATOM 0 HD1 TYR A 52 -1.265 38.808 0.772 1.00 43.31 H new ATOM 0 HD2 TYR A 52 0.572 35.827 3.200 1.00 13.12 H new ATOM 0 HE1 TYR A 52 -2.804 39.355 2.604 1.00 13.14 H new ATOM 0 HE2 TYR A 52 -0.971 36.368 5.033 1.00 41.23 H new ATOM 0 HH TYR A 52 -2.653 37.624 5.725 1.00 64.24 H new ATOM 749 N GLU A 53 -0.490 34.223 0.446 1.00 22.44 N ATOM 750 CA GLU A 53 -1.348 33.126 0.878 1.00 22.44 C ATOM 751 C GLU A 53 -0.652 32.275 1.938 1.00 51.35 C ATOM 752 O GLU A 53 0.456 31.782 1.723 1.00 32.02 O ATOM 753 CB GLU A 53 -1.738 32.253 -0.316 1.00 51.03 C ATOM 754 CG GLU A 53 -2.532 31.015 0.067 1.00 2.43 C ATOM 755 CD GLU A 53 -2.730 30.065 -1.098 1.00 24.05 C ATOM 756 OE1 GLU A 53 -2.220 30.363 -2.198 1.00 74.34 O ATOM 757 OE2 GLU A 53 -3.393 29.024 -0.909 1.00 13.32 O ATOM 0 H GLU A 53 0.505 34.071 0.611 1.00 22.44 H new ATOM 0 HA GLU A 53 -2.250 33.555 1.315 1.00 22.44 H new ATOM 0 HB2 GLU A 53 -2.325 32.849 -1.014 1.00 51.03 H new ATOM 0 HB3 GLU A 53 -0.834 31.946 -0.841 1.00 51.03 H new ATOM 0 HG2 GLU A 53 -2.017 30.493 0.873 1.00 2.43 H new ATOM 0 HG3 GLU A 53 -3.505 31.317 0.454 1.00 2.43 H new ATOM 764 N CYS A 54 -1.310 32.109 3.080 1.00 44.33 N ATOM 765 CA CYS A 54 -0.755 31.320 4.174 1.00 44.14 C ATOM 766 C CYS A 54 -0.653 29.849 3.786 1.00 72.55 C ATOM 767 O CYS A 54 -1.656 29.161 3.595 1.00 75.12 O ATOM 768 CB CYS A 54 -1.617 31.471 5.428 1.00 42.03 C ATOM 769 SG CYS A 54 -0.938 30.657 6.893 1.00 51.14 S ATOM 0 H CYS A 54 -2.228 32.510 3.272 1.00 44.33 H new ATOM 0 HA CYS A 54 0.248 31.692 4.385 1.00 44.14 H new ATOM 0 HB2 CYS A 54 -1.746 32.532 5.642 1.00 42.03 H new ATOM 0 HB3 CYS A 54 -2.608 31.064 5.226 1.00 42.03 H new ATOM 0 HG CYS A 54 -1.331 31.286 7.960 1.00 51.14 H new ATOM 775 N PRO A 55 0.587 29.353 3.664 1.00 61.43 N ATOM 776 CA PRO A 55 0.849 27.958 3.296 1.00 43.01 C ATOM 777 C PRO A 55 0.463 26.984 4.404 1.00 60.14 C ATOM 778 O PRO A 55 0.415 25.773 4.189 1.00 75.51 O ATOM 779 CB PRO A 55 2.362 27.931 3.063 1.00 21.15 C ATOM 780 CG PRO A 55 2.892 29.052 3.889 1.00 23.23 C ATOM 781 CD PRO A 55 1.829 30.115 3.876 1.00 31.11 C ATOM 0 HA PRO A 55 0.265 27.648 2.429 1.00 43.01 H new ATOM 0 HB2 PRO A 55 2.793 26.977 3.367 1.00 21.15 H new ATOM 0 HB3 PRO A 55 2.603 28.068 2.009 1.00 21.15 H new ATOM 0 HG2 PRO A 55 3.101 28.722 4.907 1.00 23.23 H new ATOM 0 HG3 PRO A 55 3.828 29.431 3.478 1.00 23.23 H new ATOM 0 HD2 PRO A 55 1.805 30.670 4.814 1.00 31.11 H new ATOM 0 HD3 PRO A 55 1.996 30.841 3.080 1.00 31.11 H new ATOM 789 N ASP A 56 0.189 27.520 5.588 1.00 53.25 N ATOM 790 CA ASP A 56 -0.195 26.698 6.729 1.00 31.10 C ATOM 791 C ASP A 56 -1.670 26.317 6.653 1.00 73.02 C ATOM 792 O ASP A 56 -2.017 25.135 6.657 1.00 14.31 O ATOM 793 CB ASP A 56 0.086 27.440 8.037 1.00 70.23 C ATOM 794 CG ASP A 56 0.552 26.511 9.141 1.00 41.04 C ATOM 795 OD1 ASP A 56 1.774 26.453 9.391 1.00 65.12 O ATOM 796 OD2 ASP A 56 -0.305 25.843 9.755 1.00 74.02 O ATOM 0 H ASP A 56 0.226 28.521 5.783 1.00 53.25 H new ATOM 0 HA ASP A 56 0.399 25.785 6.703 1.00 31.10 H new ATOM 0 HB2 ASP A 56 0.845 28.202 7.863 1.00 70.23 H new ATOM 0 HB3 ASP A 56 -0.818 27.958 8.359 1.00 70.23 H new ATOM 801 N CYS A 57 -2.533 27.324 6.584 1.00 12.53 N ATOM 802 CA CYS A 57 -3.972 27.095 6.509 1.00 2.31 C ATOM 803 C CYS A 57 -4.495 27.382 5.106 1.00 74.45 C ATOM 804 O CYS A 57 -5.687 27.621 4.913 1.00 4.41 O ATOM 805 CB CYS A 57 -4.703 27.971 7.528 1.00 43.13 C ATOM 806 SG CYS A 57 -4.414 29.744 7.319 1.00 70.21 S ATOM 0 H CYS A 57 -2.262 28.307 6.578 1.00 12.53 H new ATOM 0 HA CYS A 57 -4.161 26.047 6.741 1.00 2.31 H new ATOM 0 HB2 CYS A 57 -5.773 27.777 7.456 1.00 43.13 H new ATOM 0 HB3 CYS A 57 -4.393 27.679 8.531 1.00 43.13 H new ATOM 0 HG CYS A 57 -3.139 29.964 7.198 1.00 70.21 H new ATOM 812 N GLY A 58 -3.595 27.356 4.127 1.00 54.20 N ATOM 813 CA GLY A 58 -3.985 27.617 2.754 1.00 73.44 C ATOM 814 C GLY A 58 -4.930 28.796 2.633 1.00 74.42 C ATOM 815 O GLY A 58 -5.885 28.758 1.856 1.00 11.23 O ATOM 0 H GLY A 58 -2.603 27.159 4.261 1.00 54.20 H new ATOM 0 HA2 GLY A 58 -3.093 27.807 2.156 1.00 73.44 H new ATOM 0 HA3 GLY A 58 -4.463 26.729 2.340 1.00 73.44 H new ATOM 819 N PHE A 59 -4.666 29.845 3.404 1.00 41.23 N ATOM 820 CA PHE A 59 -5.502 31.040 3.382 1.00 61.14 C ATOM 821 C PHE A 59 -4.986 32.046 2.357 1.00 60.11 C ATOM 822 O PHE A 59 -3.934 32.656 2.546 1.00 51.12 O ATOM 823 CB PHE A 59 -5.544 31.684 4.769 1.00 54.12 C ATOM 824 CG PHE A 59 -6.226 33.022 4.788 1.00 51.33 C ATOM 825 CD1 PHE A 59 -7.506 33.170 4.278 1.00 32.41 C ATOM 826 CD2 PHE A 59 -5.587 34.133 5.315 1.00 33.35 C ATOM 827 CE1 PHE A 59 -8.135 34.400 4.294 1.00 53.14 C ATOM 828 CE2 PHE A 59 -6.212 35.366 5.334 1.00 23.20 C ATOM 829 CZ PHE A 59 -7.488 35.499 4.823 1.00 1.23 C ATOM 0 H PHE A 59 -3.880 29.892 4.052 1.00 41.23 H new ATOM 0 HA PHE A 59 -6.511 30.742 3.097 1.00 61.14 H new ATOM 0 HB2 PHE A 59 -6.058 31.013 5.457 1.00 54.12 H new ATOM 0 HB3 PHE A 59 -4.525 31.799 5.138 1.00 54.12 H new ATOM 0 HD1 PHE A 59 -8.018 32.314 3.863 1.00 32.41 H new ATOM 0 HD2 PHE A 59 -4.589 34.034 5.716 1.00 33.35 H new ATOM 0 HE1 PHE A 59 -9.133 34.502 3.893 1.00 53.14 H new ATOM 0 HE2 PHE A 59 -5.703 36.224 5.748 1.00 23.20 H new ATOM 0 HZ PHE A 59 -7.979 36.461 4.837 1.00 1.23 H new ATOM 839 N MET A 60 -5.734 32.212 1.271 1.00 14.44 N ATOM 840 CA MET A 60 -5.353 33.145 0.217 1.00 74.55 C ATOM 841 C MET A 60 -5.824 34.558 0.544 1.00 74.01 C ATOM 842 O MET A 60 -7.013 34.792 0.759 1.00 42.53 O ATOM 843 CB MET A 60 -5.938 32.697 -1.124 1.00 54.35 C ATOM 844 CG MET A 60 -5.545 31.283 -1.518 1.00 30.45 C ATOM 845 SD MET A 60 -6.879 30.395 -2.344 1.00 73.00 S ATOM 846 CE MET A 60 -7.302 29.181 -1.097 1.00 11.24 C ATOM 0 H MET A 60 -6.607 31.713 1.098 1.00 14.44 H new ATOM 0 HA MET A 60 -4.265 33.152 0.148 1.00 74.55 H new ATOM 0 HB2 MET A 60 -7.025 32.763 -1.077 1.00 54.35 H new ATOM 0 HB3 MET A 60 -5.610 33.386 -1.902 1.00 54.35 H new ATOM 0 HG2 MET A 60 -4.677 31.322 -2.177 1.00 30.45 H new ATOM 0 HG3 MET A 60 -5.244 30.732 -0.627 1.00 30.45 H new ATOM 0 HE1 MET A 60 -8.115 28.553 -1.461 1.00 11.24 H new ATOM 0 HE2 MET A 60 -6.432 28.560 -0.884 1.00 11.24 H new ATOM 0 HE3 MET A 60 -7.616 29.690 -0.186 1.00 11.24 H new ATOM 856 N GLY A 61 -4.884 35.497 0.581 1.00 43.14 N ATOM 857 CA GLY A 61 -5.223 36.875 0.883 1.00 1.31 C ATOM 858 C GLY A 61 -4.533 37.859 -0.041 1.00 64.53 C ATOM 859 O GLY A 61 -3.741 37.480 -0.905 1.00 4.51 O ATOM 0 H GLY A 61 -3.893 35.328 0.407 1.00 43.14 H new ATOM 0 HA2 GLY A 61 -6.302 37.005 0.806 1.00 1.31 H new ATOM 0 HA3 GLY A 61 -4.948 37.096 1.914 1.00 1.31 H new ATOM 863 N PRO A 62 -4.834 39.154 0.134 1.00 31.43 N ATOM 864 CA PRO A 62 -4.248 40.221 -0.683 1.00 33.44 C ATOM 865 C PRO A 62 -2.765 40.425 -0.392 1.00 55.32 C ATOM 866 O PRO A 62 -2.399 41.131 0.547 1.00 1.32 O ATOM 867 CB PRO A 62 -5.049 41.460 -0.275 1.00 32.31 C ATOM 868 CG PRO A 62 -5.535 41.161 1.101 1.00 30.13 C ATOM 869 CD PRO A 62 -5.770 39.676 1.144 1.00 4.23 C ATOM 0 HA PRO A 62 -4.300 39.995 -1.748 1.00 33.44 H new ATOM 0 HB2 PRO A 62 -4.428 42.355 -0.289 1.00 32.31 H new ATOM 0 HB3 PRO A 62 -5.879 41.637 -0.958 1.00 32.31 H new ATOM 0 HG2 PRO A 62 -4.800 41.462 1.848 1.00 30.13 H new ATOM 0 HG3 PRO A 62 -6.453 41.708 1.318 1.00 30.13 H new ATOM 0 HD2 PRO A 62 -5.565 39.265 2.133 1.00 4.23 H new ATOM 0 HD3 PRO A 62 -6.803 39.425 0.903 1.00 4.23 H new