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 32 CYS SG : rot -149:sc= 0.107 USER MOD Set 1.2: A 35 CYS SG : rot -98:sc= 0.505 USER MOD Set 1.3: A 37 GLN : amide:sc= -3.31 K(o=-1.2,f=-2.4!) USER MOD Set 1.4: A 54 CYS SG : rot 150:sc= 0.566 USER MOD Set 1.5: A 57 CYS SG : rot -48:sc= 0.9 USER MOD Set 2.1: A 17 SER OG : rot -132:sc= -1.65 USER MOD Set 2.2: A 48 GLN : amide:sc= -1.03 K(o=-2.7,f=-4.4) USER MOD Set 3.1: A 13 HIS : no HD1:sc= -0.276 X(o=0.26,f=0.5) USER MOD Set 3.2: A 40 SER OG : rot 33:sc= 0.535 USER MOD Single : A 14 GLN : amide:sc= -0.122 K(o=-0.12,f=-1.2) USER MOD Single : A 15 CYS SG : rot -170:sc= 0.0626 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0559 K(o=-0.056,f=-1.6!) 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 -40:sc= 0.301 USER MOD Single : A 31 LYS NZ :NH3+ -116:sc= -0.485 (180deg=-2.37!) USER MOD Single : A 42 CYS SG : rot -170:sc= -0.877 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -88:sc= -0.0308 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 20:sc= 0.405 USER MOD Single : A 50 ASN : amide:sc= -0.0822 K(o=-0.082,f=-1.6!) 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 12.184 26.379 5.675 1.00 11.10 N ATOM 163 CA HIS A 13 11.485 27.659 5.671 1.00 43.51 C ATOM 164 C HIS A 13 11.974 28.541 4.526 1.00 51.33 C ATOM 165 O HIS A 13 13.100 29.037 4.550 1.00 52.51 O ATOM 166 CB HIS A 13 11.686 28.378 7.005 1.00 3.42 C ATOM 167 CG HIS A 13 10.557 28.179 7.969 1.00 40.52 C ATOM 168 ND1 HIS A 13 10.370 28.970 9.083 1.00 42.31 N ATOM 169 CD2 HIS A 13 9.551 27.274 7.979 1.00 23.32 C ATOM 170 CE1 HIS A 13 9.299 28.558 9.738 1.00 45.41 C ATOM 171 NE2 HIS A 13 8.784 27.530 9.089 1.00 53.34 N ATOM 0 HA HIS A 13 10.422 27.464 5.528 1.00 43.51 H new ATOM 0 HB2 HIS A 13 12.610 28.025 7.463 1.00 3.42 H new ATOM 0 HB3 HIS A 13 11.810 29.445 6.818 1.00 3.42 H new ATOM 0 HD2 HIS A 13 9.383 26.495 7.250 1.00 23.32 H new ATOM 0 HE1 HIS A 13 8.911 28.989 10.649 1.00 45.41 H new ATOM 0 HE2 HIS A 13 7.952 27.010 9.367 1.00 53.34 H new ATOM 179 N GLN A 14 11.120 28.731 3.525 1.00 70.50 N ATOM 180 CA GLN A 14 11.466 29.551 2.371 1.00 44.24 C ATOM 181 C GLN A 14 10.463 30.685 2.188 1.00 4.54 C ATOM 182 O GLN A 14 9.397 30.690 2.805 1.00 24.43 O ATOM 183 CB GLN A 14 11.519 28.693 1.106 1.00 61.15 C ATOM 184 CG GLN A 14 12.900 28.129 0.810 1.00 54.32 C ATOM 185 CD GLN A 14 12.844 26.797 0.088 1.00 52.31 C ATOM 186 OE1 GLN A 14 11.976 25.967 0.359 1.00 21.14 O ATOM 187 NE2 GLN A 14 13.772 26.586 -0.838 1.00 53.33 N ATOM 0 H GLN A 14 10.184 28.328 3.490 1.00 70.50 H new ATOM 0 HA GLN A 14 12.450 29.985 2.548 1.00 44.24 H new ATOM 0 HB2 GLN A 14 10.813 27.869 1.206 1.00 61.15 H new ATOM 0 HB3 GLN A 14 11.191 29.292 0.257 1.00 61.15 H new ATOM 0 HG2 GLN A 14 13.458 28.843 0.204 1.00 54.32 H new ATOM 0 HG3 GLN A 14 13.447 28.008 1.745 1.00 54.32 H new ATOM 0 HE21 GLN A 14 14.473 27.302 -1.030 1.00 53.33 H new ATOM 0 HE22 GLN A 14 13.784 25.708 -1.357 1.00 53.33 H new ATOM 196 N CYS A 15 10.812 31.645 1.339 1.00 55.42 N ATOM 197 CA CYS A 15 9.942 32.786 1.076 1.00 13.52 C ATOM 198 C CYS A 15 8.701 32.357 0.299 1.00 4.31 C ATOM 199 O CYS A 15 8.783 31.542 -0.620 1.00 51.41 O ATOM 200 CB CYS A 15 10.699 33.863 0.298 1.00 41.05 C ATOM 201 SG CYS A 15 9.863 35.466 0.251 1.00 65.21 S ATOM 0 H CYS A 15 11.691 31.656 0.821 1.00 55.42 H new ATOM 0 HA CYS A 15 9.624 33.197 2.034 1.00 13.52 H new ATOM 0 HB2 CYS A 15 11.685 33.993 0.744 1.00 41.05 H new ATOM 0 HB3 CYS A 15 10.854 33.516 -0.724 1.00 41.05 H new ATOM 0 HG CYS A 15 10.467 36.246 -0.596 1.00 65.21 H new ATOM 207 N VAL A 16 7.553 32.910 0.676 1.00 53.13 N ATOM 208 CA VAL A 16 6.295 32.584 0.015 1.00 54.32 C ATOM 209 C VAL A 16 6.245 33.171 -1.391 1.00 75.04 C ATOM 210 O VAL A 16 5.564 32.644 -2.271 1.00 71.32 O ATOM 211 CB VAL A 16 5.088 33.103 0.819 1.00 75.22 C ATOM 212 CG1 VAL A 16 5.127 32.571 2.244 1.00 54.45 C ATOM 213 CG2 VAL A 16 5.055 34.624 0.809 1.00 20.40 C ATOM 0 H VAL A 16 7.468 33.586 1.435 1.00 53.13 H new ATOM 0 HA VAL A 16 6.242 31.497 -0.046 1.00 54.32 H new ATOM 0 HB VAL A 16 4.175 32.740 0.346 1.00 75.22 H new ATOM 0 HG11 VAL A 16 4.267 32.948 2.797 1.00 54.45 H new ATOM 0 HG12 VAL A 16 5.098 31.482 2.227 1.00 54.45 H new ATOM 0 HG13 VAL A 16 6.044 32.902 2.731 1.00 54.45 H new ATOM 0 HG21 VAL A 16 4.196 34.973 1.382 1.00 20.40 H new ATOM 0 HG22 VAL A 16 5.971 35.011 1.256 1.00 20.40 H new ATOM 0 HG23 VAL A 16 4.975 34.979 -0.218 1.00 20.40 H new ATOM 223 N SER A 17 6.970 34.265 -1.596 1.00 44.43 N ATOM 224 CA SER A 17 7.006 34.927 -2.895 1.00 65.34 C ATOM 225 C SER A 17 7.925 34.181 -3.859 1.00 51.30 C ATOM 226 O SER A 17 7.485 33.692 -4.900 1.00 51.01 O ATOM 227 CB SER A 17 7.477 36.374 -2.742 1.00 12.34 C ATOM 228 OG SER A 17 7.520 37.033 -3.996 1.00 34.42 O ATOM 0 H SER A 17 7.541 34.712 -0.879 1.00 44.43 H new ATOM 0 HA SER A 17 5.996 34.923 -3.305 1.00 65.34 H new ATOM 0 HB2 SER A 17 6.806 36.909 -2.070 1.00 12.34 H new ATOM 0 HB3 SER A 17 8.466 36.391 -2.285 1.00 12.34 H new ATOM 0 HG SER A 17 8.377 37.500 -4.091 1.00 34.42 H new ATOM 234 N CYS A 18 9.202 34.099 -3.504 1.00 44.23 N ATOM 235 CA CYS A 18 10.185 33.414 -4.337 1.00 53.32 C ATOM 236 C CYS A 18 10.625 32.104 -3.693 1.00 35.30 C ATOM 237 O CYS A 18 10.205 31.024 -4.108 1.00 53.42 O ATOM 238 CB CYS A 18 11.399 34.313 -4.573 1.00 42.35 C ATOM 239 SG CYS A 18 12.737 33.519 -5.494 1.00 44.33 S ATOM 0 H CYS A 18 9.582 34.498 -2.645 1.00 44.23 H new ATOM 0 HA CYS A 18 9.718 33.188 -5.295 1.00 53.32 H new ATOM 0 HB2 CYS A 18 11.079 35.204 -5.114 1.00 42.35 H new ATOM 0 HB3 CYS A 18 11.784 34.646 -3.609 1.00 42.35 H new ATOM 0 HG CYS A 18 13.718 34.359 -5.645 1.00 44.33 H new ATOM 245 N GLY A 19 11.475 32.206 -2.676 1.00 11.12 N ATOM 246 CA GLY A 19 11.959 31.021 -1.992 1.00 2.53 C ATOM 247 C GLY A 19 13.324 31.231 -1.366 1.00 31.41 C ATOM 248 O GLY A 19 14.167 30.334 -1.386 1.00 62.50 O ATOM 0 H GLY A 19 11.837 33.088 -2.314 1.00 11.12 H new ATOM 0 HA2 GLY A 19 11.247 30.736 -1.217 1.00 2.53 H new ATOM 0 HA3 GLY A 19 12.010 30.193 -2.698 1.00 2.53 H new ATOM 252 N ILE A 20 13.543 32.418 -0.810 1.00 74.44 N ATOM 253 CA ILE A 20 14.815 32.741 -0.177 1.00 11.21 C ATOM 254 C ILE A 20 15.124 31.775 0.962 1.00 74.14 C ATOM 255 O ILE A 20 14.226 31.347 1.686 1.00 24.31 O ATOM 256 CB ILE A 20 14.821 34.181 0.371 1.00 61.35 C ATOM 257 CG1 ILE A 20 14.583 35.181 -0.762 1.00 53.41 C ATOM 258 CG2 ILE A 20 16.137 34.474 1.075 1.00 22.32 C ATOM 259 CD1 ILE A 20 13.146 35.641 -0.870 1.00 14.12 C ATOM 0 H ILE A 20 12.856 33.171 -0.785 1.00 74.44 H new ATOM 0 HA ILE A 20 15.582 32.649 -0.946 1.00 11.21 H new ATOM 0 HB ILE A 20 14.013 34.282 1.096 1.00 61.35 H new ATOM 0 HG12 ILE A 20 15.224 36.050 -0.610 1.00 53.41 H new ATOM 0 HG13 ILE A 20 14.882 34.726 -1.706 1.00 53.41 H new ATOM 0 HG21 ILE A 20 16.126 35.495 1.457 1.00 22.32 H new ATOM 0 HG22 ILE A 20 16.269 33.778 1.904 1.00 22.32 H new ATOM 0 HG23 ILE A 20 16.960 34.359 0.370 1.00 22.32 H new ATOM 0 HD11 ILE A 20 13.051 36.348 -1.694 1.00 14.12 H new ATOM 0 HD12 ILE A 20 12.502 34.781 -1.054 1.00 14.12 H new ATOM 0 HD13 ILE A 20 12.848 36.126 0.060 1.00 14.12 H new ATOM 271 N ASN A 21 16.400 31.437 1.114 1.00 50.00 N ATOM 272 CA ASN A 21 16.828 30.522 2.166 1.00 60.12 C ATOM 273 C ASN A 21 16.885 31.232 3.515 1.00 51.21 C ATOM 274 O ASN A 21 17.940 31.303 4.146 1.00 34.14 O ATOM 275 CB ASN A 21 18.199 29.931 1.830 1.00 53.02 C ATOM 276 CG ASN A 21 18.116 28.838 0.782 1.00 31.31 C ATOM 277 OD1 ASN A 21 17.075 28.202 0.613 1.00 23.13 O ATOM 278 ND2 ASN A 21 19.216 28.614 0.072 1.00 11.04 N ATOM 0 H ASN A 21 17.156 31.783 0.522 1.00 50.00 H new ATOM 0 HA ASN A 21 16.098 29.715 2.231 1.00 60.12 H new ATOM 0 HB2 ASN A 21 18.856 30.724 1.473 1.00 53.02 H new ATOM 0 HB3 ASN A 21 18.650 29.528 2.737 1.00 53.02 H new ATOM 0 HD21 ASN A 21 19.220 27.891 -0.647 1.00 11.04 H new ATOM 0 HD22 ASN A 21 20.056 29.165 0.246 1.00 11.04 H new ATOM 285 N ILE A 22 15.744 31.756 3.950 1.00 31.11 N ATOM 286 CA ILE A 22 15.664 32.459 5.224 1.00 34.35 C ATOM 287 C ILE A 22 15.169 31.535 6.332 1.00 73.52 C ATOM 288 O ILE A 22 14.430 31.955 7.222 1.00 42.43 O ATOM 289 CB ILE A 22 14.730 33.681 5.136 1.00 63.43 C ATOM 290 CG1 ILE A 22 13.356 33.263 4.609 1.00 33.43 C ATOM 291 CG2 ILE A 22 15.342 34.751 4.244 1.00 60.32 C ATOM 292 CD1 ILE A 22 12.311 34.352 4.716 1.00 62.42 C ATOM 0 H ILE A 22 14.863 31.707 3.439 1.00 31.11 H new ATOM 0 HA ILE A 22 16.672 32.799 5.460 1.00 34.35 H new ATOM 0 HB ILE A 22 14.604 34.097 6.136 1.00 63.43 H new ATOM 0 HG12 ILE A 22 13.452 32.964 3.565 1.00 33.43 H new ATOM 0 HG13 ILE A 22 13.015 32.388 5.162 1.00 33.43 H new ATOM 0 HG21 ILE A 22 14.671 35.608 4.191 1.00 60.32 H new ATOM 0 HG22 ILE A 22 16.300 35.065 4.658 1.00 60.32 H new ATOM 0 HG23 ILE A 22 15.494 34.347 3.243 1.00 60.32 H new ATOM 0 HD11 ILE A 22 11.362 33.986 4.324 1.00 62.42 H new ATOM 0 HD12 ILE A 22 12.187 34.635 5.761 1.00 62.42 H new ATOM 0 HD13 ILE A 22 12.630 35.221 4.140 1.00 62.42 H new ATOM 304 N ALA A 23 15.582 30.273 6.271 1.00 23.01 N ATOM 305 CA ALA A 23 15.184 29.290 7.271 1.00 64.43 C ATOM 306 C ALA A 23 15.778 29.623 8.635 1.00 22.32 C ATOM 307 O ALA A 23 16.994 29.592 8.818 1.00 23.52 O ATOM 308 CB ALA A 23 15.607 27.894 6.836 1.00 52.14 C ATOM 0 H ALA A 23 16.192 29.908 5.540 1.00 23.01 H new ATOM 0 HA ALA A 23 14.098 29.318 7.360 1.00 64.43 H new ATOM 0 HB1 ALA A 23 15.304 27.170 7.592 1.00 52.14 H new ATOM 0 HB2 ALA A 23 15.131 27.649 5.887 1.00 52.14 H new ATOM 0 HB3 ALA A 23 16.690 27.862 6.717 1.00 52.14 H new ATOM 314 N GLY A 24 14.911 29.943 9.591 1.00 72.40 N ATOM 315 CA GLY A 24 15.369 30.278 10.927 1.00 60.25 C ATOM 316 C GLY A 24 16.136 31.584 10.965 1.00 4.52 C ATOM 317 O GLY A 24 16.867 31.854 11.918 1.00 44.53 O ATOM 0 H GLY A 24 13.899 29.976 9.464 1.00 72.40 H new ATOM 0 HA2 GLY A 24 14.511 30.344 11.596 1.00 60.25 H new ATOM 0 HA3 GLY A 24 16.004 29.476 11.302 1.00 60.25 H new ATOM 321 N MET A 25 15.971 32.397 9.926 1.00 25.24 N ATOM 322 CA MET A 25 16.655 33.682 9.846 1.00 45.22 C ATOM 323 C MET A 25 15.683 34.832 10.092 1.00 24.43 C ATOM 324 O MET A 25 14.522 34.612 10.436 1.00 22.14 O ATOM 325 CB MET A 25 17.320 33.845 8.478 1.00 42.54 C ATOM 326 CG MET A 25 18.346 32.767 8.168 1.00 50.42 C ATOM 327 SD MET A 25 19.904 33.020 9.040 1.00 33.41 S ATOM 328 CE MET A 25 20.928 33.670 7.722 1.00 22.35 C ATOM 0 H MET A 25 15.370 32.188 9.129 1.00 25.24 H new ATOM 0 HA MET A 25 17.422 33.706 10.620 1.00 45.22 H new ATOM 0 HB2 MET A 25 16.551 33.835 7.706 1.00 42.54 H new ATOM 0 HB3 MET A 25 17.805 34.820 8.433 1.00 42.54 H new ATOM 0 HG2 MET A 25 17.937 31.793 8.438 1.00 50.42 H new ATOM 0 HG3 MET A 25 18.534 32.748 7.094 1.00 50.42 H new ATOM 0 HE1 MET A 25 21.927 33.877 8.106 1.00 22.35 H new ATOM 0 HE2 MET A 25 20.993 32.938 6.917 1.00 22.35 H new ATOM 0 HE3 MET A 25 20.488 34.591 7.340 1.00 22.35 H new ATOM 338 N SER A 26 16.166 36.057 9.914 1.00 12.32 N ATOM 339 CA SER A 26 15.340 37.241 10.121 1.00 3.35 C ATOM 340 C SER A 26 14.423 37.480 8.926 1.00 32.11 C ATOM 341 O SER A 26 14.884 37.619 7.794 1.00 61.53 O ATOM 342 CB SER A 26 16.222 38.469 10.355 1.00 2.41 C ATOM 343 OG SER A 26 15.455 39.661 10.328 1.00 22.30 O ATOM 0 H SER A 26 17.124 36.256 9.627 1.00 12.32 H new ATOM 0 HA SER A 26 14.722 37.073 11.003 1.00 3.35 H new ATOM 0 HB2 SER A 26 16.727 38.380 11.317 1.00 2.41 H new ATOM 0 HB3 SER A 26 16.998 38.515 9.590 1.00 2.41 H new ATOM 0 HG SER A 26 16.042 40.431 10.482 1.00 22.30 H new ATOM 349 N ALA A 27 13.121 37.526 9.188 1.00 54.44 N ATOM 350 CA ALA A 27 12.138 37.750 8.135 1.00 54.01 C ATOM 351 C ALA A 27 10.727 37.832 8.709 1.00 3.12 C ATOM 352 O ALA A 27 10.496 37.480 9.865 1.00 24.34 O ATOM 353 CB ALA A 27 12.221 36.646 7.091 1.00 22.15 C ATOM 0 H ALA A 27 12.723 37.411 10.120 1.00 54.44 H new ATOM 0 HA ALA A 27 12.365 38.704 7.658 1.00 54.01 H new ATOM 0 HB1 ALA A 27 11.481 36.826 6.311 1.00 22.15 H new ATOM 0 HB2 ALA A 27 13.218 36.636 6.650 1.00 22.15 H new ATOM 0 HB3 ALA A 27 12.023 35.683 7.563 1.00 22.15 H new ATOM 359 N ALA A 28 9.788 38.300 7.894 1.00 13.01 N ATOM 360 CA ALA A 28 8.400 38.427 8.321 1.00 31.12 C ATOM 361 C ALA A 28 7.868 37.103 8.861 1.00 43.43 C ATOM 362 O ALA A 28 7.551 36.191 8.096 1.00 10.44 O ATOM 363 CB ALA A 28 7.535 38.914 7.168 1.00 43.40 C ATOM 0 H ALA A 28 9.963 38.598 6.934 1.00 13.01 H new ATOM 0 HA ALA A 28 8.360 39.161 9.126 1.00 31.12 H new ATOM 0 HB1 ALA A 28 6.501 39.004 7.502 1.00 43.40 H new ATOM 0 HB2 ALA A 28 7.893 39.886 6.830 1.00 43.40 H new ATOM 0 HB3 ALA A 28 7.590 38.201 6.345 1.00 43.40 H new ATOM 369 N THR A 29 7.774 37.004 10.183 1.00 32.21 N ATOM 370 CA THR A 29 7.283 35.791 10.825 1.00 55.10 C ATOM 371 C THR A 29 5.879 35.995 11.383 1.00 32.45 C ATOM 372 O THR A 29 5.682 36.753 12.334 1.00 74.55 O ATOM 373 CB THR A 29 8.216 35.341 11.965 1.00 51.13 C ATOM 374 OG1 THR A 29 9.355 36.206 12.036 1.00 54.41 O ATOM 375 CG2 THR A 29 8.675 33.906 11.753 1.00 4.43 C ATOM 0 H THR A 29 8.031 37.749 10.830 1.00 32.21 H new ATOM 0 HA THR A 29 7.258 35.016 10.059 1.00 55.10 H new ATOM 0 HB THR A 29 7.661 35.394 12.902 1.00 51.13 H new ATOM 0 HG1 THR A 29 9.660 36.420 11.130 1.00 54.41 H new ATOM 0 HG21 THR A 29 9.333 33.610 12.570 1.00 4.43 H new ATOM 0 HG22 THR A 29 7.808 33.246 11.728 1.00 4.43 H new ATOM 0 HG23 THR A 29 9.214 33.832 10.808 1.00 4.43 H new ATOM 383 N PHE A 30 4.906 35.313 10.788 1.00 34.24 N ATOM 384 CA PHE A 30 3.519 35.419 11.227 1.00 51.31 C ATOM 385 C PHE A 30 2.838 34.054 11.215 1.00 24.42 C ATOM 386 O PHE A 30 3.393 33.075 10.716 1.00 63.43 O ATOM 387 CB PHE A 30 2.751 36.392 10.329 1.00 22.12 C ATOM 388 CG PHE A 30 2.751 35.997 8.880 1.00 51.10 C ATOM 389 CD1 PHE A 30 3.870 36.207 8.091 1.00 50.53 C ATOM 390 CD2 PHE A 30 1.631 35.416 8.307 1.00 41.11 C ATOM 391 CE1 PHE A 30 3.873 35.845 6.757 1.00 61.02 C ATOM 392 CE2 PHE A 30 1.629 35.051 6.974 1.00 55.21 C ATOM 393 CZ PHE A 30 2.750 35.267 6.198 1.00 44.04 C ATOM 0 H PHE A 30 5.052 34.681 10.001 1.00 34.24 H new ATOM 0 HA PHE A 30 3.516 35.798 12.249 1.00 51.31 H new ATOM 0 HB2 PHE A 30 1.721 36.461 10.679 1.00 22.12 H new ATOM 0 HB3 PHE A 30 3.188 37.386 10.426 1.00 22.12 H new ATOM 0 HD1 PHE A 30 4.751 36.659 8.523 1.00 50.53 H new ATOM 0 HD2 PHE A 30 0.750 35.247 8.909 1.00 41.11 H new ATOM 0 HE1 PHE A 30 4.752 36.014 6.153 1.00 61.02 H new ATOM 0 HE2 PHE A 30 0.751 34.597 6.540 1.00 55.21 H new ATOM 0 HZ PHE A 30 2.749 34.985 5.156 1.00 44.04 H new ATOM 403 N LYS A 31 1.632 33.996 11.770 1.00 64.52 N ATOM 404 CA LYS A 31 0.874 32.752 11.824 1.00 73.42 C ATOM 405 C LYS A 31 -0.319 32.800 10.874 1.00 63.11 C ATOM 406 O LYS A 31 -1.150 33.705 10.952 1.00 12.10 O ATOM 407 CB LYS A 31 0.391 32.486 13.252 1.00 44.03 C ATOM 408 CG LYS A 31 -0.607 31.346 13.354 1.00 15.42 C ATOM 409 CD LYS A 31 -1.089 31.154 14.782 1.00 22.55 C ATOM 410 CE LYS A 31 -0.041 30.453 15.634 1.00 10.20 C ATOM 411 NZ LYS A 31 0.941 31.415 16.207 1.00 63.22 N ATOM 0 H LYS A 31 1.159 34.797 12.189 1.00 64.52 H new ATOM 0 HA LYS A 31 1.532 31.941 11.512 1.00 73.42 H new ATOM 0 HB2 LYS A 31 1.252 32.262 13.882 1.00 44.03 H new ATOM 0 HB3 LYS A 31 -0.065 33.394 13.647 1.00 44.03 H new ATOM 0 HG2 LYS A 31 -1.459 31.548 12.705 1.00 15.42 H new ATOM 0 HG3 LYS A 31 -0.146 30.425 12.997 1.00 15.42 H new ATOM 0 HD2 LYS A 31 -1.327 32.123 15.220 1.00 22.55 H new ATOM 0 HD3 LYS A 31 -2.009 30.570 14.781 1.00 22.55 H new ATOM 0 HE2 LYS A 31 -0.533 29.911 16.442 1.00 10.20 H new ATOM 0 HE3 LYS A 31 0.485 29.714 15.029 1.00 10.20 H new ATOM 0 HZ1 LYS A 31 1.887 31.216 15.823 1.00 63.22 H new ATOM 0 HZ2 LYS A 31 0.663 32.385 15.957 1.00 63.22 H new ATOM 0 HZ3 LYS A 31 0.960 31.316 17.242 1.00 63.22 H new ATOM 425 N CYS A 32 -0.397 31.821 9.980 1.00 63.15 N ATOM 426 CA CYS A 32 -1.489 31.752 9.015 1.00 65.32 C ATOM 427 C CYS A 32 -2.819 31.499 9.717 1.00 61.15 C ATOM 428 O CYS A 32 -2.973 30.549 10.484 1.00 11.04 O ATOM 429 CB CYS A 32 -1.221 30.649 7.989 1.00 14.12 C ATOM 430 SG CYS A 32 -2.294 30.718 6.535 1.00 34.44 S ATOM 0 H CYS A 32 0.282 31.064 9.903 1.00 63.15 H new ATOM 0 HA CYS A 32 -1.548 32.711 8.500 1.00 65.32 H new ATOM 0 HB2 CYS A 32 -0.182 30.714 7.664 1.00 14.12 H new ATOM 0 HB3 CYS A 32 -1.344 29.680 8.473 1.00 14.12 H new ATOM 0 HG CYS A 32 -2.488 29.515 6.081 1.00 34.44 H new ATOM 436 N PRO A 33 -3.804 32.369 9.450 1.00 42.45 N ATOM 437 CA PRO A 33 -5.138 32.262 10.046 1.00 14.22 C ATOM 438 C PRO A 33 -5.918 31.066 9.511 1.00 30.35 C ATOM 439 O PRO A 33 -7.006 30.755 9.996 1.00 14.20 O ATOM 440 CB PRO A 33 -5.818 33.571 9.634 1.00 64.52 C ATOM 441 CG PRO A 33 -5.113 33.987 8.389 1.00 10.10 C ATOM 442 CD PRO A 33 -3.690 33.525 8.544 1.00 14.21 C ATOM 0 HA PRO A 33 -5.091 32.111 11.125 1.00 14.22 H new ATOM 0 HB2 PRO A 33 -6.883 33.425 9.456 1.00 64.52 H new ATOM 0 HB3 PRO A 33 -5.726 34.328 10.413 1.00 64.52 H new ATOM 0 HG2 PRO A 33 -5.575 33.538 7.510 1.00 10.10 H new ATOM 0 HG3 PRO A 33 -5.160 35.068 8.257 1.00 10.10 H new ATOM 0 HD2 PRO A 33 -3.252 33.243 7.586 1.00 14.21 H new ATOM 0 HD3 PRO A 33 -3.058 34.306 8.966 1.00 14.21 H new ATOM 450 N ASP A 34 -5.355 30.398 8.511 1.00 64.20 N ATOM 451 CA ASP A 34 -5.997 29.234 7.911 1.00 24.23 C ATOM 452 C ASP A 34 -5.566 27.952 8.617 1.00 31.23 C ATOM 453 O ASP A 34 -6.403 27.170 9.071 1.00 40.22 O ATOM 454 CB ASP A 34 -5.658 29.149 6.422 1.00 34.21 C ATOM 455 CG ASP A 34 -6.675 28.338 5.643 1.00 53.32 C ATOM 456 OD1 ASP A 34 -7.889 28.546 5.855 1.00 44.22 O ATOM 457 OD2 ASP A 34 -6.258 27.497 4.820 1.00 30.43 O ATOM 0 H ASP A 34 -4.455 30.642 8.098 1.00 64.20 H new ATOM 0 HA ASP A 34 -7.075 29.346 8.025 1.00 24.23 H new ATOM 0 HB2 ASP A 34 -5.604 30.155 6.006 1.00 34.21 H new ATOM 0 HB3 ASP A 34 -4.671 28.702 6.302 1.00 34.21 H new ATOM 462 N CYS A 35 -4.257 27.742 8.706 1.00 54.24 N ATOM 463 CA CYS A 35 -3.716 26.554 9.355 1.00 64.42 C ATOM 464 C CYS A 35 -3.004 26.920 10.653 1.00 20.01 C ATOM 465 O CYS A 35 -3.186 26.265 11.679 1.00 43.32 O ATOM 466 CB CYS A 35 -2.749 25.830 8.416 1.00 51.10 C ATOM 467 SG CYS A 35 -1.557 26.919 7.602 1.00 70.23 S ATOM 0 H CYS A 35 -3.551 28.379 8.337 1.00 54.24 H new ATOM 0 HA CYS A 35 -4.547 25.890 9.592 1.00 64.42 H new ATOM 0 HB2 CYS A 35 -2.206 25.074 8.983 1.00 51.10 H new ATOM 0 HB3 CYS A 35 -3.324 25.304 7.654 1.00 51.10 H new ATOM 0 HG CYS A 35 -1.972 27.196 6.402 1.00 70.23 H new ATOM 473 N GLY A 36 -2.191 27.971 10.600 1.00 21.14 N ATOM 474 CA GLY A 36 -1.463 28.405 11.778 1.00 5.01 C ATOM 475 C GLY A 36 0.010 28.051 11.712 1.00 31.03 C ATOM 476 O GLY A 36 0.688 27.998 12.738 1.00 51.40 O ATOM 0 H GLY A 36 -2.024 28.529 9.763 1.00 21.14 H new ATOM 0 HA2 GLY A 36 -1.570 29.484 11.890 1.00 5.01 H new ATOM 0 HA3 GLY A 36 -1.904 27.947 12.663 1.00 5.01 H new ATOM 480 N GLN A 37 0.505 27.806 10.503 1.00 14.12 N ATOM 481 CA GLN A 37 1.906 27.453 10.309 1.00 71.30 C ATOM 482 C GLN A 37 2.778 28.702 10.240 1.00 71.00 C ATOM 483 O GLN A 37 2.413 29.690 9.604 1.00 11.10 O ATOM 484 CB GLN A 37 2.073 26.628 9.031 1.00 4.25 C ATOM 485 CG GLN A 37 1.364 25.284 9.077 1.00 5.24 C ATOM 486 CD GLN A 37 1.706 24.403 7.892 1.00 43.30 C ATOM 487 OE1 GLN A 37 0.891 24.214 6.989 1.00 33.42 O ATOM 488 NE2 GLN A 37 2.918 23.859 7.888 1.00 14.31 N ATOM 0 H GLN A 37 -0.043 27.845 9.644 1.00 14.12 H new ATOM 0 HA GLN A 37 2.226 26.856 11.163 1.00 71.30 H new ATOM 0 HB2 GLN A 37 1.692 27.202 8.186 1.00 4.25 H new ATOM 0 HB3 GLN A 37 3.135 26.463 8.851 1.00 4.25 H new ATOM 0 HG2 GLN A 37 1.632 24.767 9.998 1.00 5.24 H new ATOM 0 HG3 GLN A 37 0.287 25.447 9.105 1.00 5.24 H new ATOM 0 HE21 GLN A 37 3.562 24.043 8.657 1.00 14.31 H new ATOM 0 HE22 GLN A 37 3.205 23.258 7.115 1.00 14.31 H new ATOM 497 N GLU A 38 3.931 28.650 10.899 1.00 22.11 N ATOM 498 CA GLU A 38 4.854 29.779 10.913 1.00 61.22 C ATOM 499 C GLU A 38 5.358 30.086 9.506 1.00 45.22 C ATOM 500 O GLU A 38 6.083 29.290 8.907 1.00 12.41 O ATOM 501 CB GLU A 38 6.037 29.488 11.838 1.00 23.43 C ATOM 502 CG GLU A 38 6.805 30.731 12.254 1.00 2.00 C ATOM 503 CD GLU A 38 7.994 30.413 13.140 1.00 43.42 C ATOM 504 OE1 GLU A 38 7.819 30.374 14.376 1.00 73.43 O ATOM 505 OE2 GLU A 38 9.100 30.205 12.598 1.00 53.12 O ATOM 0 H GLU A 38 4.248 27.839 11.430 1.00 22.11 H new ATOM 0 HA GLU A 38 4.316 30.651 11.286 1.00 61.22 H new ATOM 0 HB2 GLU A 38 5.673 28.981 12.731 1.00 23.43 H new ATOM 0 HB3 GLU A 38 6.719 28.801 11.337 1.00 23.43 H new ATOM 0 HG2 GLU A 38 7.151 31.255 11.363 1.00 2.00 H new ATOM 0 HG3 GLU A 38 6.134 31.408 12.782 1.00 2.00 H new ATOM 512 N ILE A 39 4.970 31.245 8.984 1.00 32.15 N ATOM 513 CA ILE A 39 5.383 31.658 7.649 1.00 75.11 C ATOM 514 C ILE A 39 6.518 32.674 7.714 1.00 71.21 C ATOM 515 O ILE A 39 6.421 33.685 8.409 1.00 32.12 O ATOM 516 CB ILE A 39 4.208 32.267 6.860 1.00 63.21 C ATOM 517 CG1 ILE A 39 2.948 31.418 7.042 1.00 3.23 C ATOM 518 CG2 ILE A 39 4.565 32.385 5.386 1.00 63.33 C ATOM 519 CD1 ILE A 39 1.753 31.939 6.276 1.00 52.21 C ATOM 0 H ILE A 39 4.370 31.915 9.466 1.00 32.15 H new ATOM 0 HA ILE A 39 5.730 30.762 7.135 1.00 75.11 H new ATOM 0 HB ILE A 39 4.009 33.266 7.247 1.00 63.21 H new ATOM 0 HG12 ILE A 39 3.158 30.397 6.722 1.00 3.23 H new ATOM 0 HG13 ILE A 39 2.699 31.374 8.102 1.00 3.23 H new ATOM 0 HG21 ILE A 39 3.725 32.817 4.842 1.00 63.33 H new ATOM 0 HG22 ILE A 39 5.439 33.027 5.274 1.00 63.33 H new ATOM 0 HG23 ILE A 39 4.787 31.396 4.985 1.00 63.33 H new ATOM 0 HD11 ILE A 39 0.896 31.288 6.452 1.00 52.21 H new ATOM 0 HD12 ILE A 39 1.517 32.949 6.613 1.00 52.21 H new ATOM 0 HD13 ILE A 39 1.983 31.956 5.211 1.00 52.21 H new ATOM 531 N SER A 40 7.593 32.399 6.983 1.00 25.40 N ATOM 532 CA SER A 40 8.749 33.288 6.959 1.00 61.42 C ATOM 533 C SER A 40 8.966 33.859 5.561 1.00 54.11 C ATOM 534 O SER A 40 9.341 33.139 4.636 1.00 45.45 O ATOM 535 CB SER A 40 10.003 32.541 7.417 1.00 64.34 C ATOM 536 OG SER A 40 10.257 31.416 6.592 1.00 13.23 O ATOM 0 H SER A 40 7.688 31.568 6.399 1.00 25.40 H new ATOM 0 HA SER A 40 8.556 34.113 7.644 1.00 61.42 H new ATOM 0 HB2 SER A 40 10.860 33.214 7.393 1.00 64.34 H new ATOM 0 HB3 SER A 40 9.880 32.218 8.451 1.00 64.34 H new ATOM 0 HG SER A 40 9.969 31.611 5.676 1.00 13.23 H new ATOM 542 N ARG A 41 8.725 35.158 5.416 1.00 44.21 N ATOM 543 CA ARG A 41 8.892 35.827 4.131 1.00 4.35 C ATOM 544 C ARG A 41 10.001 36.873 4.203 1.00 25.13 C ATOM 545 O ARG A 41 9.955 37.786 5.028 1.00 13.14 O ATOM 546 CB ARG A 41 7.581 36.488 3.702 1.00 21.11 C ATOM 547 CG ARG A 41 6.360 35.606 3.904 1.00 20.31 C ATOM 548 CD ARG A 41 5.074 36.356 3.597 1.00 14.32 C ATOM 549 NE ARG A 41 4.991 37.621 4.323 1.00 63.11 N ATOM 550 CZ ARG A 41 4.100 38.568 4.051 1.00 64.13 C ATOM 551 NH1 ARG A 41 3.220 38.394 3.075 1.00 62.34 N ATOM 552 NH2 ARG A 41 4.088 39.692 4.756 1.00 64.21 N ATOM 0 H ARG A 41 8.414 35.768 6.172 1.00 44.21 H new ATOM 0 HA ARG A 41 9.171 35.076 3.392 1.00 4.35 H new ATOM 0 HB2 ARG A 41 7.449 37.412 4.265 1.00 21.11 H new ATOM 0 HB3 ARG A 41 7.650 36.763 2.650 1.00 21.11 H new ATOM 0 HG2 ARG A 41 6.433 34.729 3.261 1.00 20.31 H new ATOM 0 HG3 ARG A 41 6.336 35.246 4.933 1.00 20.31 H new ATOM 0 HD2 ARG A 41 5.013 36.548 2.526 1.00 14.32 H new ATOM 0 HD3 ARG A 41 4.219 35.732 3.858 1.00 14.32 H new ATOM 0 HE ARG A 41 5.654 37.786 5.081 1.00 63.11 H new ATOM 0 HH11 ARG A 41 3.226 37.531 2.531 1.00 62.34 H new ATOM 0 HH12 ARG A 41 2.537 39.123 2.868 1.00 62.34 H new ATOM 0 HH21 ARG A 41 4.763 39.830 5.508 1.00 64.21 H new ATOM 0 HH22 ARG A 41 3.403 40.418 4.546 1.00 64.21 H new ATOM 566 N CYS A 42 10.997 36.732 3.335 1.00 11.31 N ATOM 567 CA CYS A 42 12.119 37.664 3.301 1.00 72.22 C ATOM 568 C CYS A 42 11.629 39.099 3.136 1.00 62.21 C ATOM 569 O CYS A 42 10.464 39.335 2.817 1.00 31.04 O ATOM 570 CB CYS A 42 13.073 37.304 2.161 1.00 21.53 C ATOM 571 SG CYS A 42 14.800 37.733 2.481 1.00 22.42 S ATOM 0 H CYS A 42 11.051 35.982 2.646 1.00 11.31 H new ATOM 0 HA CYS A 42 12.652 37.588 4.249 1.00 72.22 H new ATOM 0 HB2 CYS A 42 13.005 36.233 1.969 1.00 21.53 H new ATOM 0 HB3 CYS A 42 12.746 37.812 1.254 1.00 21.53 H new ATOM 0 HG CYS A 42 15.493 37.586 1.391 1.00 22.42 H new ATOM 577 N SER A 43 12.527 40.054 3.356 1.00 31.04 N ATOM 578 CA SER A 43 12.185 41.467 3.238 1.00 70.54 C ATOM 579 C SER A 43 11.474 41.744 1.916 1.00 4.24 C ATOM 580 O SER A 43 10.608 42.615 1.834 1.00 10.15 O ATOM 581 CB SER A 43 13.444 42.329 3.343 1.00 25.54 C ATOM 582 OG SER A 43 13.966 42.310 4.661 1.00 14.40 O ATOM 0 H SER A 43 13.497 39.875 3.617 1.00 31.04 H new ATOM 0 HA SER A 43 11.510 41.722 4.055 1.00 70.54 H new ATOM 0 HB2 SER A 43 14.197 41.965 2.645 1.00 25.54 H new ATOM 0 HB3 SER A 43 13.212 43.354 3.055 1.00 25.54 H new ATOM 0 HG SER A 43 14.771 42.867 4.702 1.00 14.40 H new ATOM 588 N LYS A 44 11.848 40.997 0.883 1.00 54.22 N ATOM 589 CA LYS A 44 11.247 41.160 -0.436 1.00 21.22 C ATOM 590 C LYS A 44 9.725 41.119 -0.349 1.00 53.01 C ATOM 591 O LYS A 44 9.031 41.748 -1.149 1.00 41.11 O ATOM 592 CB LYS A 44 11.744 40.066 -1.384 1.00 30.24 C ATOM 593 CG LYS A 44 13.188 40.247 -1.818 1.00 50.42 C ATOM 594 CD LYS A 44 13.348 41.449 -2.735 1.00 34.41 C ATOM 595 CE LYS A 44 14.810 41.708 -3.065 1.00 34.42 C ATOM 596 NZ LYS A 44 14.962 42.599 -4.248 1.00 72.32 N ATOM 0 H LYS A 44 12.564 40.273 0.933 1.00 54.22 H new ATOM 0 HA LYS A 44 11.545 42.133 -0.826 1.00 21.22 H new ATOM 0 HB2 LYS A 44 11.639 39.098 -0.895 1.00 30.24 H new ATOM 0 HB3 LYS A 44 11.107 40.047 -2.268 1.00 30.24 H new ATOM 0 HG2 LYS A 44 13.820 40.372 -0.939 1.00 50.42 H new ATOM 0 HG3 LYS A 44 13.530 39.348 -2.331 1.00 50.42 H new ATOM 0 HD2 LYS A 44 12.790 41.282 -3.656 1.00 34.41 H new ATOM 0 HD3 LYS A 44 12.920 42.331 -2.259 1.00 34.41 H new ATOM 0 HE2 LYS A 44 15.302 42.160 -2.204 1.00 34.42 H new ATOM 0 HE3 LYS A 44 15.312 40.760 -3.257 1.00 34.42 H new ATOM 0 HZ1 LYS A 44 15.973 42.751 -4.440 1.00 72.32 H new ATOM 0 HZ2 LYS A 44 14.515 42.156 -5.076 1.00 72.32 H new ATOM 0 HZ3 LYS A 44 14.505 43.513 -4.055 1.00 72.32 H new ATOM 610 N CYS A 45 9.212 40.377 0.626 1.00 1.32 N ATOM 611 CA CYS A 45 7.771 40.256 0.818 1.00 61.55 C ATOM 612 C CYS A 45 7.114 41.630 0.890 1.00 42.11 C ATOM 613 O CYS A 45 5.935 41.783 0.571 1.00 10.02 O ATOM 614 CB CYS A 45 7.470 39.465 2.092 1.00 51.23 C ATOM 615 SG CYS A 45 7.698 40.409 3.617 1.00 12.00 S ATOM 0 H CYS A 45 9.772 39.850 1.296 1.00 1.32 H new ATOM 0 HA CYS A 45 7.359 39.722 -0.038 1.00 61.55 H new ATOM 0 HB2 CYS A 45 6.442 39.106 2.050 1.00 51.23 H new ATOM 0 HB3 CYS A 45 8.114 38.586 2.122 1.00 51.23 H new ATOM 0 HG CYS A 45 8.934 40.309 4.008 1.00 12.00 H new ATOM 621 N ARG A 46 7.885 42.627 1.312 1.00 30.04 N ATOM 622 CA ARG A 46 7.377 43.989 1.430 1.00 61.54 C ATOM 623 C ARG A 46 6.652 44.410 0.155 1.00 34.30 C ATOM 624 O ARG A 46 5.665 45.145 0.203 1.00 42.10 O ATOM 625 CB ARG A 46 8.523 44.959 1.722 1.00 54.52 C ATOM 626 CG ARG A 46 9.092 44.825 3.125 1.00 40.14 C ATOM 627 CD ARG A 46 8.129 45.364 4.171 1.00 40.33 C ATOM 628 NE ARG A 46 7.951 46.809 4.058 1.00 43.51 N ATOM 629 CZ ARG A 46 8.833 47.696 4.506 1.00 25.43 C ATOM 630 NH1 ARG A 46 9.949 47.286 5.094 1.00 2.20 N ATOM 631 NH2 ARG A 46 8.601 48.994 4.367 1.00 54.54 N ATOM 0 H ARG A 46 8.864 42.517 1.578 1.00 30.04 H new ATOM 0 HA ARG A 46 6.667 44.016 2.257 1.00 61.54 H new ATOM 0 HB2 ARG A 46 9.321 44.794 0.998 1.00 54.52 H new ATOM 0 HB3 ARG A 46 8.169 45.980 1.579 1.00 54.52 H new ATOM 0 HG2 ARG A 46 9.307 43.777 3.333 1.00 40.14 H new ATOM 0 HG3 ARG A 46 10.038 45.363 3.188 1.00 40.14 H new ATOM 0 HD2 ARG A 46 7.163 44.870 4.063 1.00 40.33 H new ATOM 0 HD3 ARG A 46 8.502 45.121 5.166 1.00 40.33 H new ATOM 0 HE ARG A 46 7.103 47.157 3.610 1.00 43.51 H new ATOM 0 HH11 ARG A 46 10.131 46.288 5.203 1.00 2.20 H new ATOM 0 HH12 ARG A 46 10.625 47.968 5.437 1.00 2.20 H new ATOM 0 HH21 ARG A 46 7.744 49.313 3.915 1.00 54.54 H new ATOM 0 HH22 ARG A 46 9.279 49.673 4.712 1.00 54.54 H new ATOM 645 N LYS A 47 7.147 43.939 -0.985 1.00 0.25 N ATOM 646 CA LYS A 47 6.547 44.265 -2.273 1.00 10.42 C ATOM 647 C LYS A 47 5.350 43.365 -2.559 1.00 34.21 C ATOM 648 O LYS A 47 4.373 43.793 -3.174 1.00 24.10 O ATOM 649 CB LYS A 47 7.582 44.126 -3.391 1.00 24.41 C ATOM 650 CG LYS A 47 7.387 45.113 -4.528 1.00 53.31 C ATOM 651 CD LYS A 47 6.246 44.694 -5.441 1.00 4.13 C ATOM 652 CE LYS A 47 6.422 45.253 -6.844 1.00 73.14 C ATOM 653 NZ LYS A 47 5.238 44.974 -7.704 1.00 40.41 N ATOM 0 H LYS A 47 7.963 43.330 -1.043 1.00 0.25 H new ATOM 0 HA LYS A 47 6.201 45.298 -2.233 1.00 10.42 H new ATOM 0 HB2 LYS A 47 8.579 44.262 -2.971 1.00 24.41 H new ATOM 0 HB3 LYS A 47 7.539 43.112 -3.790 1.00 24.41 H new ATOM 0 HG2 LYS A 47 7.183 46.103 -4.120 1.00 53.31 H new ATOM 0 HG3 LYS A 47 8.308 45.190 -5.106 1.00 53.31 H new ATOM 0 HD2 LYS A 47 6.195 43.606 -5.485 1.00 4.13 H new ATOM 0 HD3 LYS A 47 5.300 45.041 -5.026 1.00 4.13 H new ATOM 0 HE2 LYS A 47 6.585 46.329 -6.788 1.00 73.14 H new ATOM 0 HE3 LYS A 47 7.312 44.819 -7.299 1.00 73.14 H new ATOM 0 HZ1 LYS A 47 5.396 45.371 -8.652 1.00 40.41 H new ATOM 0 HZ2 LYS A 47 5.097 43.946 -7.778 1.00 40.41 H new ATOM 0 HZ3 LYS A 47 4.393 45.410 -7.283 1.00 40.41 H new ATOM 667 N GLN A 48 5.432 42.117 -2.107 1.00 52.54 N ATOM 668 CA GLN A 48 4.354 41.158 -2.315 1.00 33.10 C ATOM 669 C GLN A 48 3.250 41.346 -1.279 1.00 4.11 C ATOM 670 O GLN A 48 2.252 40.627 -1.284 1.00 35.22 O ATOM 671 CB GLN A 48 4.895 39.729 -2.247 1.00 74.35 C ATOM 672 CG GLN A 48 5.595 39.283 -3.521 1.00 22.43 C ATOM 673 CD GLN A 48 7.032 39.760 -3.594 1.00 23.42 C ATOM 674 OE1 GLN A 48 7.783 39.656 -2.623 1.00 40.42 O ATOM 675 NE2 GLN A 48 7.424 40.286 -4.748 1.00 73.25 N ATOM 0 H GLN A 48 6.233 41.747 -1.595 1.00 52.54 H new ATOM 0 HA GLN A 48 3.932 41.333 -3.305 1.00 33.10 H new ATOM 0 HB2 GLN A 48 5.593 39.653 -1.413 1.00 74.35 H new ATOM 0 HB3 GLN A 48 4.071 39.047 -2.037 1.00 74.35 H new ATOM 0 HG2 GLN A 48 5.574 38.195 -3.581 1.00 22.43 H new ATOM 0 HG3 GLN A 48 5.046 39.661 -4.384 1.00 22.43 H new ATOM 0 HE21 GLN A 48 6.769 40.353 -5.527 1.00 73.25 H new ATOM 0 HE22 GLN A 48 8.381 40.623 -4.856 1.00 73.25 H new ATOM 684 N SER A 49 3.438 42.317 -0.391 1.00 44.42 N ATOM 685 CA SER A 49 2.461 42.597 0.654 1.00 51.50 C ATOM 686 C SER A 49 1.079 42.840 0.055 1.00 60.25 C ATOM 687 O SER A 49 0.061 42.497 0.655 1.00 64.34 O ATOM 688 CB SER A 49 2.894 43.814 1.474 1.00 1.20 C ATOM 689 OG SER A 49 4.187 43.625 2.023 1.00 13.12 O ATOM 0 H SER A 49 4.258 42.923 -0.375 1.00 44.42 H new ATOM 0 HA SER A 49 2.407 41.727 1.308 1.00 51.50 H new ATOM 0 HB2 SER A 49 2.890 44.702 0.842 1.00 1.20 H new ATOM 0 HB3 SER A 49 2.177 43.990 2.276 1.00 1.20 H new ATOM 0 HG SER A 49 4.655 42.923 1.524 1.00 13.12 H new ATOM 695 N ASN A 50 1.052 43.434 -1.134 1.00 45.00 N ATOM 696 CA ASN A 50 -0.204 43.724 -1.816 1.00 22.41 C ATOM 697 C ASN A 50 -1.072 42.473 -1.910 1.00 75.10 C ATOM 698 O ASN A 50 -2.299 42.548 -1.830 1.00 54.32 O ATOM 699 CB ASN A 50 0.068 44.276 -3.217 1.00 13.35 C ATOM 700 CG ASN A 50 -1.046 45.181 -3.707 1.00 11.32 C ATOM 701 OD1 ASN A 50 -2.055 45.368 -3.026 1.00 23.40 O ATOM 702 ND2 ASN A 50 -0.868 45.749 -4.894 1.00 63.31 N ATOM 0 H ASN A 50 1.886 43.724 -1.645 1.00 45.00 H new ATOM 0 HA ASN A 50 -0.740 44.474 -1.235 1.00 22.41 H new ATOM 0 HB2 ASN A 50 1.007 44.830 -3.211 1.00 13.35 H new ATOM 0 HB3 ASN A 50 0.192 43.447 -3.914 1.00 13.35 H new ATOM 0 HD21 ASN A 50 -1.583 46.368 -5.275 1.00 63.31 H new ATOM 0 HD22 ASN A 50 -0.016 45.566 -5.424 1.00 63.31 H new ATOM 709 N LEU A 51 -0.428 41.324 -2.080 1.00 34.43 N ATOM 710 CA LEU A 51 -1.141 40.055 -2.184 1.00 55.21 C ATOM 711 C LEU A 51 -0.213 38.882 -1.885 1.00 12.42 C ATOM 712 O LEU A 51 0.836 38.732 -2.512 1.00 34.11 O ATOM 713 CB LEU A 51 -1.744 39.900 -3.581 1.00 60.35 C ATOM 714 CG LEU A 51 -2.922 38.933 -3.701 1.00 34.34 C ATOM 715 CD1 LEU A 51 -4.217 39.616 -3.290 1.00 14.04 C ATOM 716 CD2 LEU A 51 -3.029 38.394 -5.120 1.00 23.33 C ATOM 0 H LEU A 51 0.587 41.244 -2.149 1.00 34.43 H new ATOM 0 HA LEU A 51 -1.943 40.056 -1.446 1.00 55.21 H new ATOM 0 HB2 LEU A 51 -2.069 40.882 -3.925 1.00 60.35 H new ATOM 0 HB3 LEU A 51 -0.958 39.569 -4.259 1.00 60.35 H new ATOM 0 HG LEU A 51 -2.747 38.094 -3.028 1.00 34.34 H new ATOM 0 HD11 LEU A 51 -5.044 38.912 -3.382 1.00 14.04 H new ATOM 0 HD12 LEU A 51 -4.139 39.952 -2.256 1.00 14.04 H new ATOM 0 HD13 LEU A 51 -4.397 40.474 -3.937 1.00 14.04 H new ATOM 0 HD21 LEU A 51 -3.873 37.708 -5.186 1.00 23.33 H new ATOM 0 HD22 LEU A 51 -3.179 39.222 -5.813 1.00 23.33 H new ATOM 0 HD23 LEU A 51 -2.111 37.866 -5.379 1.00 23.33 H new ATOM 728 N TYR A 52 -0.607 38.053 -0.925 1.00 0.34 N ATOM 729 CA TYR A 52 0.190 36.894 -0.542 1.00 33.41 C ATOM 730 C TYR A 52 -0.656 35.624 -0.552 1.00 14.12 C ATOM 731 O TYR A 52 -1.874 35.679 -0.721 1.00 21.43 O ATOM 732 CB TYR A 52 0.799 37.103 0.845 1.00 24.32 C ATOM 733 CG TYR A 52 -0.186 36.910 1.975 1.00 34.03 C ATOM 734 CD1 TYR A 52 -1.260 37.776 2.142 1.00 31.33 C ATOM 735 CD2 TYR A 52 -0.044 35.861 2.876 1.00 55.23 C ATOM 736 CE1 TYR A 52 -2.163 37.604 3.174 1.00 63.32 C ATOM 737 CE2 TYR A 52 -0.943 35.681 3.909 1.00 31.44 C ATOM 738 CZ TYR A 52 -2.000 36.555 4.055 1.00 71.35 C ATOM 739 OH TYR A 52 -2.898 36.379 5.083 1.00 42.15 O ATOM 0 H TYR A 52 -1.473 38.162 -0.398 1.00 0.34 H new ATOM 0 HA TYR A 52 0.993 36.780 -1.270 1.00 33.41 H new ATOM 0 HB2 TYR A 52 1.630 36.409 0.976 1.00 24.32 H new ATOM 0 HB3 TYR A 52 1.212 38.110 0.903 1.00 24.32 H new ATOM 0 HD1 TYR A 52 -1.391 38.598 1.453 1.00 31.33 H new ATOM 0 HD2 TYR A 52 0.783 35.175 2.766 1.00 55.23 H new ATOM 0 HE1 TYR A 52 -2.992 38.287 3.290 1.00 63.32 H new ATOM 0 HE2 TYR A 52 -0.819 34.860 4.599 1.00 31.44 H new ATOM 0 HH TYR A 52 -2.641 35.595 5.611 1.00 42.15 H new ATOM 749 N GLU A 53 -0.001 34.482 -0.369 1.00 4.33 N ATOM 750 CA GLU A 53 -0.692 33.199 -0.357 1.00 31.54 C ATOM 751 C GLU A 53 0.126 32.147 0.387 1.00 62.32 C ATOM 752 O GLU A 53 1.279 31.884 0.042 1.00 3.54 O ATOM 753 CB GLU A 53 -0.968 32.729 -1.787 1.00 3.14 C ATOM 754 CG GLU A 53 -1.482 31.302 -1.870 1.00 74.12 C ATOM 755 CD GLU A 53 -1.671 30.832 -3.300 1.00 3.43 C ATOM 756 OE1 GLU A 53 -1.119 31.479 -4.215 1.00 21.54 O ATOM 757 OE2 GLU A 53 -2.370 29.818 -3.503 1.00 33.11 O ATOM 0 H GLU A 53 1.007 34.420 -0.227 1.00 4.33 H new ATOM 0 HA GLU A 53 -1.641 33.332 0.163 1.00 31.54 H new ATOM 0 HB2 GLU A 53 -1.698 33.396 -2.245 1.00 3.14 H new ATOM 0 HB3 GLU A 53 -0.051 32.810 -2.371 1.00 3.14 H new ATOM 0 HG2 GLU A 53 -0.782 30.638 -1.363 1.00 74.12 H new ATOM 0 HG3 GLU A 53 -2.431 31.230 -1.339 1.00 74.12 H new ATOM 764 N CYS A 54 -0.478 31.549 1.408 1.00 61.35 N ATOM 765 CA CYS A 54 0.194 30.526 2.201 1.00 5.34 C ATOM 766 C CYS A 54 0.556 29.320 1.341 1.00 43.32 C ATOM 767 O CYS A 54 -0.309 28.585 0.864 1.00 24.11 O ATOM 768 CB CYS A 54 -0.695 30.089 3.366 1.00 20.40 C ATOM 769 SG CYS A 54 0.108 28.953 4.522 1.00 52.22 S ATOM 0 H CYS A 54 -1.432 31.755 1.706 1.00 61.35 H new ATOM 0 HA CYS A 54 1.114 30.955 2.597 1.00 5.34 H new ATOM 0 HB2 CYS A 54 -1.022 30.974 3.911 1.00 20.40 H new ATOM 0 HB3 CYS A 54 -1.590 29.612 2.967 1.00 20.40 H new ATOM 0 HG CYS A 54 -0.389 29.121 5.711 1.00 52.22 H new ATOM 775 N PRO A 55 1.865 29.112 1.134 1.00 20.54 N ATOM 776 CA PRO A 55 2.371 27.996 0.329 1.00 5.22 C ATOM 777 C PRO A 55 2.164 26.648 1.011 1.00 71.04 C ATOM 778 O PRO A 55 2.336 25.597 0.393 1.00 23.35 O ATOM 779 CB PRO A 55 3.865 28.304 0.197 1.00 61.05 C ATOM 780 CG PRO A 55 4.187 29.140 1.387 1.00 31.42 C ATOM 781 CD PRO A 55 2.951 29.948 1.672 1.00 63.01 C ATOM 0 HA PRO A 55 1.852 27.914 -0.626 1.00 5.22 H new ATOM 0 HB2 PRO A 55 4.458 27.389 0.184 1.00 61.05 H new ATOM 0 HB3 PRO A 55 4.079 28.836 -0.730 1.00 61.05 H new ATOM 0 HG2 PRO A 55 4.452 28.517 2.241 1.00 31.42 H new ATOM 0 HG3 PRO A 55 5.040 29.789 1.189 1.00 31.42 H new ATOM 0 HD2 PRO A 55 2.827 30.130 2.740 1.00 63.01 H new ATOM 0 HD3 PRO A 55 2.987 30.922 1.185 1.00 63.01 H new ATOM 789 N ASP A 56 1.793 26.686 2.286 1.00 74.25 N ATOM 790 CA ASP A 56 1.560 25.466 3.051 1.00 52.34 C ATOM 791 C ASP A 56 0.173 24.900 2.762 1.00 10.20 C ATOM 792 O ASP A 56 0.036 23.752 2.339 1.00 63.34 O ATOM 793 CB ASP A 56 1.711 25.741 4.548 1.00 54.44 C ATOM 794 CG ASP A 56 2.868 24.979 5.163 1.00 52.14 C ATOM 795 OD1 ASP A 56 3.769 25.628 5.734 1.00 22.12 O ATOM 796 OD2 ASP A 56 2.872 23.734 5.073 1.00 33.30 O ATOM 0 H ASP A 56 1.647 27.548 2.812 1.00 74.25 H new ATOM 0 HA ASP A 56 2.304 24.729 2.748 1.00 52.34 H new ATOM 0 HB2 ASP A 56 1.859 26.809 4.705 1.00 54.44 H new ATOM 0 HB3 ASP A 56 0.788 25.469 5.059 1.00 54.44 H new ATOM 801 N CYS A 57 -0.852 25.712 2.995 1.00 40.43 N ATOM 802 CA CYS A 57 -2.229 25.292 2.762 1.00 71.15 C ATOM 803 C CYS A 57 -2.797 25.959 1.513 1.00 14.13 C ATOM 804 O CYS A 57 -4.012 26.040 1.339 1.00 55.21 O ATOM 805 CB CYS A 57 -3.099 25.626 3.974 1.00 3.42 C ATOM 806 SG CYS A 57 -3.124 27.383 4.403 1.00 62.14 S ATOM 0 H CYS A 57 -0.756 26.665 3.345 1.00 40.43 H new ATOM 0 HA CYS A 57 -2.232 24.213 2.609 1.00 71.15 H new ATOM 0 HB2 CYS A 57 -4.119 25.296 3.777 1.00 3.42 H new ATOM 0 HB3 CYS A 57 -2.741 25.058 4.833 1.00 3.42 H new ATOM 0 HG CYS A 57 -1.907 27.838 4.439 1.00 62.14 H new ATOM 812 N GLY A 58 -1.909 26.438 0.647 1.00 21.45 N ATOM 813 CA GLY A 58 -2.341 27.094 -0.573 1.00 30.43 C ATOM 814 C GLY A 58 -3.477 28.069 -0.336 1.00 32.43 C ATOM 815 O GLY A 58 -4.422 28.136 -1.123 1.00 23.34 O ATOM 0 H GLY A 58 -0.898 26.383 0.769 1.00 21.45 H new ATOM 0 HA2 GLY A 58 -1.497 27.624 -1.015 1.00 30.43 H new ATOM 0 HA3 GLY A 58 -2.657 26.341 -1.294 1.00 30.43 H new ATOM 819 N PHE A 59 -3.388 28.826 0.753 1.00 64.23 N ATOM 820 CA PHE A 59 -4.418 29.800 1.093 1.00 42.31 C ATOM 821 C PHE A 59 -4.081 31.172 0.516 1.00 62.04 C ATOM 822 O PHE A 59 -3.163 31.845 0.983 1.00 1.30 O ATOM 823 CB PHE A 59 -4.575 29.898 2.612 1.00 52.43 C ATOM 824 CG PHE A 59 -5.502 30.997 3.049 1.00 61.24 C ATOM 825 CD1 PHE A 59 -6.875 30.840 2.956 1.00 54.33 C ATOM 826 CD2 PHE A 59 -4.999 32.186 3.552 1.00 73.03 C ATOM 827 CE1 PHE A 59 -7.731 31.849 3.357 1.00 20.02 C ATOM 828 CE2 PHE A 59 -5.850 33.198 3.955 1.00 21.21 C ATOM 829 CZ PHE A 59 -7.217 33.030 3.857 1.00 73.34 C ATOM 0 H PHE A 59 -2.613 28.783 1.415 1.00 64.23 H new ATOM 0 HA PHE A 59 -5.359 29.463 0.658 1.00 42.31 H new ATOM 0 HB2 PHE A 59 -4.947 28.947 2.993 1.00 52.43 H new ATOM 0 HB3 PHE A 59 -3.595 30.060 3.061 1.00 52.43 H new ATOM 0 HD1 PHE A 59 -7.282 29.919 2.566 1.00 54.33 H new ATOM 0 HD2 PHE A 59 -3.931 32.324 3.630 1.00 73.03 H new ATOM 0 HE1 PHE A 59 -8.800 31.714 3.280 1.00 20.02 H new ATOM 0 HE2 PHE A 59 -5.446 34.120 4.346 1.00 21.21 H new ATOM 0 HZ PHE A 59 -7.883 33.820 4.171 1.00 73.34 H new ATOM 839 N MET A 60 -4.830 31.579 -0.504 1.00 32.51 N ATOM 840 CA MET A 60 -4.612 32.870 -1.145 1.00 63.12 C ATOM 841 C MET A 60 -5.248 33.994 -0.334 1.00 3.31 C ATOM 842 O MET A 60 -6.397 33.892 0.092 1.00 32.21 O ATOM 843 CB MET A 60 -5.184 32.862 -2.564 1.00 11.20 C ATOM 844 CG MET A 60 -4.623 31.753 -3.439 1.00 55.14 C ATOM 845 SD MET A 60 -5.793 31.202 -4.696 1.00 41.23 S ATOM 846 CE MET A 60 -4.752 30.124 -5.678 1.00 34.04 C ATOM 0 H MET A 60 -5.593 31.033 -0.904 1.00 32.51 H new ATOM 0 HA MET A 60 -3.537 33.046 -1.195 1.00 63.12 H new ATOM 0 HB2 MET A 60 -6.268 32.758 -2.510 1.00 11.20 H new ATOM 0 HB3 MET A 60 -4.980 33.824 -3.035 1.00 11.20 H new ATOM 0 HG2 MET A 60 -3.712 32.104 -3.925 1.00 55.14 H new ATOM 0 HG3 MET A 60 -4.344 30.906 -2.812 1.00 55.14 H new ATOM 0 HE1 MET A 60 -5.334 29.704 -6.498 1.00 34.04 H new ATOM 0 HE2 MET A 60 -3.915 30.695 -6.081 1.00 34.04 H new ATOM 0 HE3 MET A 60 -4.372 29.316 -5.052 1.00 34.04 H new ATOM 856 N GLY A 61 -4.491 35.068 -0.124 1.00 34.54 N ATOM 857 CA GLY A 61 -4.999 36.195 0.636 1.00 25.04 C ATOM 858 C GLY A 61 -4.477 37.522 0.122 1.00 10.35 C ATOM 859 O GLY A 61 -3.641 37.578 -0.779 1.00 62.24 O ATOM 0 H GLY A 61 -3.536 35.177 -0.466 1.00 34.54 H new ATOM 0 HA2 GLY A 61 -6.088 36.196 0.595 1.00 25.04 H new ATOM 0 HA3 GLY A 61 -4.720 36.079 1.683 1.00 25.04 H new ATOM 863 N PRO A 62 -4.977 38.624 0.702 1.00 34.51 N ATOM 864 CA PRO A 62 -4.572 39.977 0.312 1.00 3.23 C ATOM 865 C PRO A 62 -3.138 40.294 0.723 1.00 23.51 C ATOM 866 O PRO A 62 -2.894 40.810 1.814 1.00 61.52 O ATOM 867 CB PRO A 62 -5.555 40.874 1.069 1.00 61.21 C ATOM 868 CG PRO A 62 -5.979 40.063 2.245 1.00 53.25 C ATOM 869 CD PRO A 62 -5.977 38.632 1.783 1.00 12.02 C ATOM 0 HA PRO A 62 -4.595 40.113 -0.769 1.00 3.23 H new ATOM 0 HB2 PRO A 62 -5.082 41.805 1.380 1.00 61.21 H new ATOM 0 HB3 PRO A 62 -6.407 41.142 0.445 1.00 61.21 H new ATOM 0 HG2 PRO A 62 -5.296 40.204 3.083 1.00 53.25 H new ATOM 0 HG3 PRO A 62 -6.970 40.361 2.588 1.00 53.25 H new ATOM 0 HD2 PRO A 62 -5.704 37.950 2.588 1.00 12.02 H new ATOM 0 HD3 PRO A 62 -6.959 38.324 1.424 1.00 12.02 H new