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 161:sc= 0.559 USER MOD Set 1.2: A 35 CYS SG : rot -98:sc= 0.783 USER MOD Set 1.3: A 54 CYS SG : rot 18:sc= 0.785 USER MOD Set 1.4: A 57 CYS SG : rot -48:sc= 0.537 USER MOD Set 2.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 48 GLN : amide:sc= -0.0748 K(o=-0.075,f=-1.6!) USER MOD Set 3.1: A 42 CYS SG : rot -170:sc= -0.607 USER MOD Set 3.2: A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0416 X(o=-0.042,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 CYS SG : rot -170:sc= 0.0343 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -42:sc= 0.572 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 33:sc= 1.01 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -82:sc= 0.0449 USER MOD Single : A 47 LYS NZ :NH3+ -123:sc= -1.68 (180deg=-4.2!) USER MOD Single : A 49 SER OG : rot 122:sc= 1.07 USER MOD Single : A 50 ASN : amide:sc= -0.2 K(o=-0.2,f=-1.2) 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 11.946 26.497 7.521 1.00 54.33 N ATOM 163 CA HIS A 13 11.254 27.756 7.269 1.00 14.43 C ATOM 164 C HIS A 13 11.746 28.398 5.976 1.00 72.05 C ATOM 165 O HIS A 13 12.848 28.942 5.923 1.00 64.12 O ATOM 166 CB HIS A 13 11.459 28.718 8.440 1.00 44.42 C ATOM 167 CG HIS A 13 10.400 28.615 9.493 1.00 13.41 C ATOM 168 ND1 HIS A 13 10.063 29.661 10.327 1.00 51.04 N ATOM 169 CD2 HIS A 13 9.599 27.583 9.845 1.00 34.41 C ATOM 170 CE1 HIS A 13 9.102 29.275 11.147 1.00 52.42 C ATOM 171 NE2 HIS A 13 8.802 28.018 10.875 1.00 54.20 N ATOM 0 HA HIS A 13 10.190 27.543 7.165 1.00 14.43 H new ATOM 0 HB2 HIS A 13 12.431 28.523 8.894 1.00 44.42 H new ATOM 0 HB3 HIS A 13 11.484 29.739 8.060 1.00 44.42 H new ATOM 0 HD2 HIS A 13 9.588 26.600 9.399 1.00 34.41 H new ATOM 0 HE1 HIS A 13 8.640 29.884 11.910 1.00 52.42 H new ATOM 0 HE2 HIS A 13 8.093 27.461 11.352 1.00 54.20 H new ATOM 179 N GLN A 14 10.921 28.329 4.935 1.00 2.25 N ATOM 180 CA GLN A 14 11.274 28.902 3.642 1.00 3.20 C ATOM 181 C GLN A 14 10.264 29.966 3.224 1.00 63.32 C ATOM 182 O GLN A 14 9.198 30.094 3.827 1.00 41.42 O ATOM 183 CB GLN A 14 11.348 27.806 2.578 1.00 65.11 C ATOM 184 CG GLN A 14 12.739 27.214 2.410 1.00 53.21 C ATOM 185 CD GLN A 14 12.707 25.737 2.071 1.00 41.04 C ATOM 186 OE1 GLN A 14 12.322 24.907 2.895 1.00 51.14 O ATOM 187 NE2 GLN A 14 13.113 25.400 0.852 1.00 41.41 N ATOM 0 H GLN A 14 10.004 27.882 4.963 1.00 2.25 H new ATOM 0 HA GLN A 14 12.252 29.373 3.737 1.00 3.20 H new ATOM 0 HB2 GLN A 14 10.652 27.009 2.840 1.00 65.11 H new ATOM 0 HB3 GLN A 14 11.019 28.215 1.623 1.00 65.11 H new ATOM 0 HG2 GLN A 14 13.266 27.752 1.622 1.00 53.21 H new ATOM 0 HG3 GLN A 14 13.305 27.360 3.330 1.00 53.21 H new ATOM 0 HE21 GLN A 14 13.424 26.121 0.201 1.00 41.41 H new ATOM 0 HE22 GLN A 14 13.114 24.421 0.567 1.00 41.41 H new ATOM 196 N CYS A 15 10.607 30.725 2.189 1.00 13.12 N ATOM 197 CA CYS A 15 9.730 31.779 1.691 1.00 71.01 C ATOM 198 C CYS A 15 8.488 31.187 1.032 1.00 20.15 C ATOM 199 O CYS A 15 8.573 30.212 0.286 1.00 63.21 O ATOM 200 CB CYS A 15 10.478 32.664 0.693 1.00 1.21 C ATOM 201 SG CYS A 15 9.634 34.216 0.305 1.00 21.52 S ATOM 0 H CYS A 15 11.485 30.630 1.679 1.00 13.12 H new ATOM 0 HA CYS A 15 9.415 32.386 2.539 1.00 71.01 H new ATOM 0 HB2 CYS A 15 11.466 32.891 1.094 1.00 1.21 H new ATOM 0 HB3 CYS A 15 10.629 32.105 -0.230 1.00 1.21 H new ATOM 0 HG CYS A 15 10.230 34.796 -0.694 1.00 21.52 H new ATOM 207 N VAL A 16 7.334 31.782 1.316 1.00 53.14 N ATOM 208 CA VAL A 16 6.073 31.314 0.752 1.00 64.44 C ATOM 209 C VAL A 16 6.002 31.596 -0.745 1.00 1.52 C ATOM 210 O VAL A 16 5.313 30.897 -1.487 1.00 70.00 O ATOM 211 CB VAL A 16 4.868 31.974 1.446 1.00 53.51 C ATOM 212 CG1 VAL A 16 4.870 31.660 2.934 1.00 31.01 C ATOM 213 CG2 VAL A 16 4.876 33.477 1.210 1.00 14.31 C ATOM 0 H VAL A 16 7.246 32.589 1.933 1.00 53.14 H new ATOM 0 HA VAL A 16 6.032 30.237 0.918 1.00 64.44 H new ATOM 0 HB VAL A 16 3.954 31.566 1.015 1.00 53.51 H new ATOM 0 HG11 VAL A 16 4.011 32.135 3.407 1.00 31.01 H new ATOM 0 HG12 VAL A 16 4.813 30.581 3.078 1.00 31.01 H new ATOM 0 HG13 VAL A 16 5.788 32.038 3.384 1.00 31.01 H new ATOM 0 HG21 VAL A 16 4.017 33.928 1.707 1.00 14.31 H new ATOM 0 HG22 VAL A 16 5.794 33.904 1.613 1.00 14.31 H new ATOM 0 HG23 VAL A 16 4.822 33.678 0.140 1.00 14.31 H new ATOM 223 N SER A 17 6.720 32.627 -1.182 1.00 34.44 N ATOM 224 CA SER A 17 6.735 33.005 -2.590 1.00 25.22 C ATOM 225 C SER A 17 7.645 32.078 -3.391 1.00 33.11 C ATOM 226 O SER A 17 7.193 31.384 -4.303 1.00 25.32 O ATOM 227 CB SER A 17 7.201 34.454 -2.745 1.00 71.24 C ATOM 228 OG SER A 17 7.319 34.807 -4.113 1.00 1.55 O ATOM 0 H SER A 17 7.298 33.214 -0.581 1.00 34.44 H new ATOM 0 HA SER A 17 5.720 32.913 -2.977 1.00 25.22 H new ATOM 0 HB2 SER A 17 6.493 35.122 -2.253 1.00 71.24 H new ATOM 0 HB3 SER A 17 8.162 34.586 -2.248 1.00 71.24 H new ATOM 0 HG SER A 17 7.616 35.738 -4.186 1.00 1.55 H new ATOM 234 N CYS A 18 8.927 32.073 -3.044 1.00 31.41 N ATOM 235 CA CYS A 18 9.901 31.232 -3.731 1.00 24.05 C ATOM 236 C CYS A 18 10.364 30.090 -2.831 1.00 52.23 C ATOM 237 O CYS A 18 9.951 28.944 -3.004 1.00 0.22 O ATOM 238 CB CYS A 18 11.103 32.067 -4.174 1.00 64.01 C ATOM 239 SG CYS A 18 12.424 31.106 -4.949 1.00 25.33 S ATOM 0 H CYS A 18 9.316 32.641 -2.292 1.00 31.41 H new ATOM 0 HA CYS A 18 9.420 30.805 -4.611 1.00 24.05 H new ATOM 0 HB2 CYS A 18 10.764 32.829 -4.875 1.00 64.01 H new ATOM 0 HB3 CYS A 18 11.509 32.589 -3.307 1.00 64.01 H new ATOM 0 HG CYS A 18 13.395 31.900 -5.291 1.00 25.33 H new ATOM 245 N GLY A 19 11.226 30.412 -1.871 1.00 73.31 N ATOM 246 CA GLY A 19 11.732 29.402 -0.960 1.00 72.20 C ATOM 247 C GLY A 19 13.103 29.748 -0.414 1.00 51.22 C ATOM 248 O GLY A 19 13.955 28.873 -0.257 1.00 34.04 O ATOM 0 H GLY A 19 11.583 31.354 -1.708 1.00 73.31 H new ATOM 0 HA2 GLY A 19 11.034 29.282 -0.131 1.00 72.20 H new ATOM 0 HA3 GLY A 19 11.781 28.443 -1.476 1.00 72.20 H new ATOM 252 N ILE A 20 13.317 31.028 -0.127 1.00 25.53 N ATOM 253 CA ILE A 20 14.595 31.487 0.404 1.00 61.22 C ATOM 254 C ILE A 20 14.930 30.785 1.715 1.00 30.15 C ATOM 255 O ILE A 20 14.047 30.510 2.527 1.00 61.43 O ATOM 256 CB ILE A 20 14.594 33.009 0.635 1.00 11.51 C ATOM 257 CG1 ILE A 20 14.327 33.747 -0.679 1.00 22.31 C ATOM 258 CG2 ILE A 20 15.917 33.454 1.239 1.00 5.42 C ATOM 259 CD1 ILE A 20 12.898 34.218 -0.828 1.00 13.44 C ATOM 0 H ILE A 20 12.623 31.765 -0.253 1.00 25.53 H new ATOM 0 HA ILE A 20 15.352 31.241 -0.340 1.00 61.22 H new ATOM 0 HB ILE A 20 13.796 33.254 1.336 1.00 11.51 H new ATOM 0 HG12 ILE A 20 14.993 34.607 -0.745 1.00 22.31 H new ATOM 0 HG13 ILE A 20 14.573 33.089 -1.512 1.00 22.31 H new ATOM 0 HG21 ILE A 20 15.901 34.532 1.396 1.00 5.42 H new ATOM 0 HG22 ILE A 20 16.069 32.950 2.194 1.00 5.42 H new ATOM 0 HG23 ILE A 20 16.731 33.199 0.560 1.00 5.42 H new ATOM 0 HD11 ILE A 20 12.782 34.732 -1.782 1.00 13.44 H new ATOM 0 HD12 ILE A 20 12.227 33.360 -0.794 1.00 13.44 H new ATOM 0 HD13 ILE A 20 12.654 34.902 -0.015 1.00 13.44 H new ATOM 271 N ASN A 21 16.212 30.500 1.917 1.00 23.31 N ATOM 272 CA ASN A 21 16.665 29.831 3.132 1.00 72.15 C ATOM 273 C ASN A 21 16.721 30.808 4.302 1.00 62.11 C ATOM 274 O ASN A 21 17.781 31.027 4.890 1.00 34.44 O ATOM 275 CB ASN A 21 18.042 29.203 2.910 1.00 44.12 C ATOM 276 CG ASN A 21 18.038 28.180 1.791 1.00 61.24 C ATOM 277 OD1 ASN A 21 18.319 28.504 0.637 1.00 54.43 O ATOM 278 ND2 ASN A 21 17.719 26.936 2.128 1.00 74.21 N ATOM 0 H ASN A 21 16.956 30.722 1.255 1.00 23.31 H new ATOM 0 HA ASN A 21 15.950 29.045 3.373 1.00 72.15 H new ATOM 0 HB2 ASN A 21 18.763 29.987 2.679 1.00 44.12 H new ATOM 0 HB3 ASN A 21 18.374 28.727 3.833 1.00 44.12 H new ATOM 0 HD21 ASN A 21 17.700 26.204 1.418 1.00 74.21 H new ATOM 0 HD22 ASN A 21 17.493 26.712 3.097 1.00 74.21 H new ATOM 285 N ILE A 22 15.575 31.392 4.634 1.00 73.31 N ATOM 286 CA ILE A 22 15.493 32.344 5.735 1.00 64.33 C ATOM 287 C ILE A 22 14.998 31.669 7.009 1.00 13.23 C ATOM 288 O ILE A 22 14.269 32.270 7.798 1.00 20.24 O ATOM 289 CB ILE A 22 14.560 33.520 5.394 1.00 42.44 C ATOM 290 CG1 ILE A 22 13.184 33.002 4.972 1.00 54.32 C ATOM 291 CG2 ILE A 22 15.169 34.378 4.294 1.00 20.22 C ATOM 292 CD1 ILE A 22 12.131 34.085 4.885 1.00 41.22 C ATOM 0 H ILE A 22 14.690 31.223 4.156 1.00 73.31 H new ATOM 0 HA ILE A 22 16.501 32.726 5.897 1.00 64.33 H new ATOM 0 HB ILE A 22 14.438 34.137 6.284 1.00 42.44 H new ATOM 0 HG12 ILE A 22 13.271 32.512 4.002 1.00 54.32 H new ATOM 0 HG13 ILE A 22 12.856 32.244 5.683 1.00 54.32 H new ATOM 0 HG21 ILE A 22 14.498 35.205 4.064 1.00 20.22 H new ATOM 0 HG22 ILE A 22 16.129 34.772 4.629 1.00 20.22 H new ATOM 0 HG23 ILE A 22 15.318 33.772 3.400 1.00 20.22 H new ATOM 0 HD11 ILE A 22 11.181 33.645 4.581 1.00 41.22 H new ATOM 0 HD12 ILE A 22 12.016 34.559 5.860 1.00 41.22 H new ATOM 0 HD13 ILE A 22 12.437 34.832 4.152 1.00 41.22 H new ATOM 304 N ALA A 23 15.400 30.418 7.205 1.00 75.54 N ATOM 305 CA ALA A 23 15.000 29.662 8.385 1.00 15.34 C ATOM 306 C ALA A 23 15.655 30.223 9.643 1.00 35.53 C ATOM 307 O ALA A 23 16.874 30.171 9.795 1.00 3.42 O ATOM 308 CB ALA A 23 15.351 28.192 8.215 1.00 32.32 C ATOM 0 H ALA A 23 16.003 29.906 6.561 1.00 75.54 H new ATOM 0 HA ALA A 23 13.920 29.754 8.497 1.00 15.34 H new ATOM 0 HB1 ALA A 23 15.046 27.640 9.104 1.00 32.32 H new ATOM 0 HB2 ALA A 23 14.832 27.792 7.344 1.00 32.32 H new ATOM 0 HB3 ALA A 23 16.427 28.089 8.075 1.00 32.32 H new ATOM 314 N GLY A 24 14.835 30.758 10.543 1.00 4.33 N ATOM 315 CA GLY A 24 15.354 31.321 11.776 1.00 1.32 C ATOM 316 C GLY A 24 16.175 32.574 11.541 1.00 23.53 C ATOM 317 O GLY A 24 16.950 32.986 12.404 1.00 44.15 O ATOM 0 H GLY A 24 13.822 30.811 10.440 1.00 4.33 H new ATOM 0 HA2 GLY A 24 14.524 31.554 12.443 1.00 1.32 H new ATOM 0 HA3 GLY A 24 15.969 30.576 12.281 1.00 1.32 H new ATOM 321 N MET A 25 16.007 33.179 10.370 1.00 33.22 N ATOM 322 CA MET A 25 16.740 34.391 10.025 1.00 55.43 C ATOM 323 C MET A 25 15.814 35.604 10.023 1.00 2.04 C ATOM 324 O MET A 25 14.649 35.508 10.408 1.00 31.31 O ATOM 325 CB MET A 25 17.402 34.239 8.654 1.00 1.41 C ATOM 326 CG MET A 25 18.349 33.054 8.565 1.00 22.31 C ATOM 327 SD MET A 25 19.949 33.384 9.329 1.00 32.41 S ATOM 328 CE MET A 25 20.886 33.962 7.917 1.00 53.35 C ATOM 0 H MET A 25 15.370 32.850 9.644 1.00 33.22 H new ATOM 0 HA MET A 25 17.512 34.546 10.779 1.00 55.43 H new ATOM 0 HB2 MET A 25 16.627 34.132 7.895 1.00 1.41 H new ATOM 0 HB3 MET A 25 17.952 35.151 8.422 1.00 1.41 H new ATOM 0 HG2 MET A 25 17.891 32.191 9.048 1.00 22.31 H new ATOM 0 HG3 MET A 25 18.498 32.791 7.518 1.00 22.31 H new ATOM 0 HE1 MET A 25 21.901 34.207 8.230 1.00 53.35 H new ATOM 0 HE2 MET A 25 20.919 33.181 7.158 1.00 53.35 H new ATOM 0 HE3 MET A 25 20.409 34.851 7.503 1.00 53.35 H new ATOM 338 N SER A 26 16.341 36.744 9.589 1.00 51.42 N ATOM 339 CA SER A 26 15.563 37.977 9.542 1.00 71.24 C ATOM 340 C SER A 26 14.622 37.980 8.340 1.00 22.34 C ATOM 341 O SER A 26 15.059 37.863 7.196 1.00 71.41 O ATOM 342 CB SER A 26 16.493 39.190 9.478 1.00 31.13 C ATOM 343 OG SER A 26 15.753 40.396 9.397 1.00 62.12 O ATOM 0 H SER A 26 17.303 36.840 9.265 1.00 51.42 H new ATOM 0 HA SER A 26 14.964 38.034 10.451 1.00 71.24 H new ATOM 0 HB2 SER A 26 17.131 39.210 10.361 1.00 31.13 H new ATOM 0 HB3 SER A 26 17.150 39.104 8.612 1.00 31.13 H new ATOM 0 HG SER A 26 16.370 41.156 9.359 1.00 62.12 H new ATOM 349 N ALA A 27 13.328 38.114 8.611 1.00 51.32 N ATOM 350 CA ALA A 27 12.325 38.135 7.553 1.00 32.45 C ATOM 351 C ALA A 27 10.927 38.340 8.127 1.00 51.40 C ATOM 352 O ALA A 27 10.699 38.140 9.320 1.00 44.33 O ATOM 353 CB ALA A 27 12.382 36.846 6.747 1.00 60.22 C ATOM 0 H ALA A 27 12.950 38.210 9.553 1.00 51.32 H new ATOM 0 HA ALA A 27 12.546 38.974 6.893 1.00 32.45 H new ATOM 0 HB1 ALA A 27 11.628 36.875 5.960 1.00 60.22 H new ATOM 0 HB2 ALA A 27 13.370 36.741 6.299 1.00 60.22 H new ATOM 0 HB3 ALA A 27 12.189 35.998 7.403 1.00 60.22 H new ATOM 359 N ALA A 28 9.994 38.742 7.270 1.00 71.21 N ATOM 360 CA ALA A 28 8.618 38.973 7.692 1.00 50.44 C ATOM 361 C ALA A 28 8.046 37.747 8.395 1.00 12.52 C ATOM 362 O ALA A 28 7.654 36.774 7.750 1.00 4.12 O ATOM 363 CB ALA A 28 7.755 39.348 6.496 1.00 44.44 C ATOM 0 H ALA A 28 10.166 38.914 6.280 1.00 71.21 H new ATOM 0 HA ALA A 28 8.616 39.800 8.402 1.00 50.44 H new ATOM 0 HB1 ALA A 28 6.730 39.518 6.826 1.00 44.44 H new ATOM 0 HB2 ALA A 28 8.144 40.257 6.038 1.00 44.44 H new ATOM 0 HB3 ALA A 28 7.772 38.538 5.767 1.00 44.44 H new ATOM 369 N THR A 29 8.000 37.800 9.723 1.00 41.31 N ATOM 370 CA THR A 29 7.478 36.694 10.514 1.00 35.42 C ATOM 371 C THR A 29 6.116 37.037 11.108 1.00 23.02 C ATOM 372 O THR A 29 5.976 38.018 11.839 1.00 62.11 O ATOM 373 CB THR A 29 8.441 36.314 11.654 1.00 24.12 C ATOM 374 OG1 THR A 29 9.695 36.984 11.480 1.00 54.31 O ATOM 375 CG2 THR A 29 8.666 34.810 11.694 1.00 22.04 C ATOM 0 H THR A 29 8.318 38.598 10.273 1.00 41.31 H new ATOM 0 HA THR A 29 7.374 35.845 9.839 1.00 35.42 H new ATOM 0 HB THR A 29 7.992 36.624 12.598 1.00 24.12 H new ATOM 0 HG1 THR A 29 9.948 36.963 10.534 1.00 54.31 H new ATOM 0 HG21 THR A 29 9.350 34.566 12.507 1.00 22.04 H new ATOM 0 HG22 THR A 29 7.714 34.304 11.856 1.00 22.04 H new ATOM 0 HG23 THR A 29 9.096 34.481 10.748 1.00 22.04 H new ATOM 383 N PHE A 30 5.115 36.223 10.791 1.00 50.04 N ATOM 384 CA PHE A 30 3.764 36.441 11.293 1.00 14.21 C ATOM 385 C PHE A 30 3.051 35.113 11.533 1.00 43.23 C ATOM 386 O PHE A 30 3.595 34.044 11.254 1.00 40.44 O ATOM 387 CB PHE A 30 2.961 37.293 10.307 1.00 62.41 C ATOM 388 CG PHE A 30 2.866 36.690 8.934 1.00 3.32 C ATOM 389 CD1 PHE A 30 3.933 36.770 8.053 1.00 14.30 C ATOM 390 CD2 PHE A 30 1.711 36.044 8.525 1.00 22.22 C ATOM 391 CE1 PHE A 30 3.848 36.218 6.789 1.00 35.31 C ATOM 392 CE2 PHE A 30 1.620 35.489 7.263 1.00 64.25 C ATOM 393 CZ PHE A 30 2.691 35.575 6.394 1.00 55.12 C ATOM 0 H PHE A 30 5.214 35.406 10.188 1.00 50.04 H new ATOM 0 HA PHE A 30 3.838 36.970 12.243 1.00 14.21 H new ATOM 0 HB2 PHE A 30 1.955 37.440 10.701 1.00 62.41 H new ATOM 0 HB3 PHE A 30 3.421 38.278 10.232 1.00 62.41 H new ATOM 0 HD1 PHE A 30 4.841 37.269 8.358 1.00 14.30 H new ATOM 0 HD2 PHE A 30 0.871 35.973 9.201 1.00 22.22 H new ATOM 0 HE1 PHE A 30 4.685 36.289 6.111 1.00 35.31 H new ATOM 0 HE2 PHE A 30 0.713 34.989 6.956 1.00 64.25 H new ATOM 0 HZ PHE A 30 2.624 35.140 5.408 1.00 55.12 H new ATOM 403 N LYS A 31 1.831 35.189 12.052 1.00 31.35 N ATOM 404 CA LYS A 31 1.042 33.994 12.330 1.00 13.40 C ATOM 405 C LYS A 31 -0.208 33.953 11.457 1.00 53.22 C ATOM 406 O LYS A 31 -1.000 34.897 11.445 1.00 62.32 O ATOM 407 CB LYS A 31 0.646 33.952 13.808 1.00 61.43 C ATOM 408 CG LYS A 31 -0.365 32.866 14.136 1.00 41.45 C ATOM 409 CD LYS A 31 -0.711 32.855 15.615 1.00 3.01 C ATOM 410 CE LYS A 31 -2.141 32.394 15.850 1.00 52.44 C ATOM 411 NZ LYS A 31 -2.600 32.694 17.234 1.00 34.11 N ATOM 0 H LYS A 31 1.366 36.066 12.289 1.00 31.35 H new ATOM 0 HA LYS A 31 1.654 33.122 12.099 1.00 13.40 H new ATOM 0 HB2 LYS A 31 1.541 33.798 14.411 1.00 61.43 H new ATOM 0 HB3 LYS A 31 0.233 34.920 14.092 1.00 61.43 H new ATOM 0 HG2 LYS A 31 -1.271 33.022 13.551 1.00 41.45 H new ATOM 0 HG3 LYS A 31 0.037 31.895 13.848 1.00 41.45 H new ATOM 0 HD2 LYS A 31 -0.024 32.196 16.146 1.00 3.01 H new ATOM 0 HD3 LYS A 31 -0.577 33.855 16.028 1.00 3.01 H new ATOM 0 HE2 LYS A 31 -2.802 32.882 15.134 1.00 52.44 H new ATOM 0 HE3 LYS A 31 -2.211 31.322 15.669 1.00 52.44 H new ATOM 0 HZ1 LYS A 31 -3.579 32.364 17.354 1.00 34.11 H new ATOM 0 HZ2 LYS A 31 -1.985 32.208 17.917 1.00 34.11 H new ATOM 0 HZ3 LYS A 31 -2.557 33.720 17.399 1.00 34.11 H new ATOM 425 N CYS A 32 -0.380 32.855 10.729 1.00 10.23 N ATOM 426 CA CYS A 32 -1.535 32.691 9.853 1.00 1.15 C ATOM 427 C CYS A 32 -2.825 32.618 10.663 1.00 13.12 C ATOM 428 O CYS A 32 -2.974 31.795 11.567 1.00 13.40 O ATOM 429 CB CYS A 32 -1.381 31.430 9.002 1.00 25.03 C ATOM 430 SG CYS A 32 -2.551 31.319 7.628 1.00 22.24 S ATOM 0 H CYS A 32 0.265 32.065 10.728 1.00 10.23 H new ATOM 0 HA CYS A 32 -1.588 33.559 9.196 1.00 1.15 H new ATOM 0 HB2 CYS A 32 -0.366 31.394 8.605 1.00 25.03 H new ATOM 0 HB3 CYS A 32 -1.504 30.556 9.641 1.00 25.03 H new ATOM 0 HG CYS A 32 -2.111 30.465 6.752 1.00 22.24 H new ATOM 436 N PRO A 33 -3.781 33.500 10.334 1.00 32.34 N ATOM 437 CA PRO A 33 -5.076 33.556 11.020 1.00 43.11 C ATOM 438 C PRO A 33 -5.949 32.345 10.710 1.00 50.21 C ATOM 439 O PRO A 33 -7.015 32.170 11.299 1.00 35.25 O ATOM 440 CB PRO A 33 -5.715 34.832 10.466 1.00 1.14 C ATOM 441 CG PRO A 33 -5.077 35.028 9.135 1.00 41.45 C ATOM 442 CD PRO A 33 -3.672 34.509 9.268 1.00 40.12 C ATOM 0 HA PRO A 33 -4.964 33.555 12.104 1.00 43.11 H new ATOM 0 HB2 PRO A 33 -6.796 34.726 10.375 1.00 1.14 H new ATOM 0 HB3 PRO A 33 -5.532 35.683 11.122 1.00 1.14 H new ATOM 0 HG2 PRO A 33 -5.620 34.489 8.359 1.00 41.45 H new ATOM 0 HG3 PRO A 33 -5.079 36.081 8.853 1.00 41.45 H new ATOM 0 HD2 PRO A 33 -3.315 34.072 8.336 1.00 40.12 H new ATOM 0 HD3 PRO A 33 -2.974 35.302 9.535 1.00 40.12 H new ATOM 450 N ASP A 34 -5.490 31.513 9.782 1.00 20.41 N ATOM 451 CA ASP A 34 -6.229 30.317 9.395 1.00 71.41 C ATOM 452 C ASP A 34 -5.833 29.128 10.265 1.00 72.31 C ATOM 453 O ASP A 34 -6.686 28.477 10.869 1.00 34.41 O ATOM 454 CB ASP A 34 -5.979 29.992 7.921 1.00 35.43 C ATOM 455 CG ASP A 34 -7.081 29.140 7.322 1.00 51.14 C ATOM 456 OD1 ASP A 34 -8.062 28.847 8.038 1.00 42.43 O ATOM 457 OD2 ASP A 34 -6.963 28.767 6.136 1.00 52.11 O ATOM 0 H ASP A 34 -4.610 31.645 9.284 1.00 20.41 H new ATOM 0 HA ASP A 34 -7.291 30.513 9.541 1.00 71.41 H new ATOM 0 HB2 ASP A 34 -5.894 30.920 7.356 1.00 35.43 H new ATOM 0 HB3 ASP A 34 -5.027 29.471 7.823 1.00 35.43 H new ATOM 462 N CYS A 35 -4.536 28.850 10.323 1.00 65.10 N ATOM 463 CA CYS A 35 -4.026 27.738 11.118 1.00 75.23 C ATOM 464 C CYS A 35 -3.195 28.244 12.292 1.00 50.22 C ATOM 465 O CYS A 35 -3.335 27.767 13.417 1.00 72.42 O ATOM 466 CB CYS A 35 -3.185 26.804 10.246 1.00 10.23 C ATOM 467 SG CYS A 35 -1.978 27.656 9.203 1.00 14.13 S ATOM 0 H CYS A 35 -3.817 29.379 9.829 1.00 65.10 H new ATOM 0 HA CYS A 35 -4.878 27.185 11.513 1.00 75.23 H new ATOM 0 HB2 CYS A 35 -2.659 26.099 10.890 1.00 10.23 H new ATOM 0 HB3 CYS A 35 -3.851 26.220 9.610 1.00 10.23 H new ATOM 0 HG CYS A 35 -2.465 27.802 8.006 1.00 14.13 H new ATOM 473 N GLY A 36 -2.327 29.214 12.021 1.00 40.41 N ATOM 474 CA GLY A 36 -1.484 29.768 13.064 1.00 11.33 C ATOM 475 C GLY A 36 -0.047 29.299 12.959 1.00 62.31 C ATOM 476 O GLY A 36 0.701 29.348 13.935 1.00 64.12 O ATOM 0 H GLY A 36 -2.193 29.626 11.098 1.00 40.41 H new ATOM 0 HA2 GLY A 36 -1.512 30.856 13.010 1.00 11.33 H new ATOM 0 HA3 GLY A 36 -1.884 29.487 14.038 1.00 11.33 H new ATOM 480 N GLN A 37 0.339 28.841 11.772 1.00 21.13 N ATOM 481 CA GLN A 37 1.696 28.358 11.545 1.00 40.13 C ATOM 482 C GLN A 37 2.643 29.516 11.245 1.00 34.23 C ATOM 483 O GLN A 37 2.418 30.288 10.314 1.00 60.33 O ATOM 484 CB GLN A 37 1.716 27.355 10.390 1.00 42.53 C ATOM 485 CG GLN A 37 0.811 26.155 10.611 1.00 74.35 C ATOM 486 CD GLN A 37 1.452 25.093 11.482 1.00 74.41 C ATOM 487 OE1 GLN A 37 2.099 24.172 10.983 1.00 24.11 O ATOM 488 NE2 GLN A 37 1.274 25.215 12.792 1.00 4.22 N ATOM 0 H GLN A 37 -0.268 28.794 10.954 1.00 21.13 H new ATOM 0 HA GLN A 37 2.035 27.862 12.454 1.00 40.13 H new ATOM 0 HB2 GLN A 37 1.415 27.863 9.474 1.00 42.53 H new ATOM 0 HB3 GLN A 37 2.738 27.006 10.240 1.00 42.53 H new ATOM 0 HG2 GLN A 37 -0.119 26.486 11.074 1.00 74.35 H new ATOM 0 HG3 GLN A 37 0.550 25.719 9.647 1.00 74.35 H new ATOM 0 HE21 GLN A 37 0.730 25.994 13.162 1.00 4.22 H new ATOM 0 HE22 GLN A 37 1.681 24.529 13.428 1.00 4.22 H new ATOM 497 N GLU A 38 3.701 29.630 12.042 1.00 72.11 N ATOM 498 CA GLU A 38 4.680 30.695 11.862 1.00 64.23 C ATOM 499 C GLU A 38 5.167 30.748 10.416 1.00 31.23 C ATOM 500 O GLU A 38 5.836 29.829 9.942 1.00 41.53 O ATOM 501 CB GLU A 38 5.868 30.490 12.804 1.00 4.10 C ATOM 502 CG GLU A 38 6.652 31.762 13.081 1.00 40.11 C ATOM 503 CD GLU A 38 7.611 31.615 14.247 1.00 74.35 C ATOM 504 OE1 GLU A 38 7.543 32.442 15.180 1.00 75.44 O ATOM 505 OE2 GLU A 38 8.429 30.671 14.225 1.00 10.52 O ATOM 0 H GLU A 38 3.902 28.999 12.818 1.00 72.11 H new ATOM 0 HA GLU A 38 4.196 31.642 12.099 1.00 64.23 H new ATOM 0 HB2 GLU A 38 5.506 30.083 13.748 1.00 4.10 H new ATOM 0 HB3 GLU A 38 6.539 29.747 12.373 1.00 4.10 H new ATOM 0 HG2 GLU A 38 7.212 32.041 12.188 1.00 40.11 H new ATOM 0 HG3 GLU A 38 5.956 32.575 13.288 1.00 40.11 H new ATOM 512 N ILE A 39 4.825 31.828 9.723 1.00 43.25 N ATOM 513 CA ILE A 39 5.227 32.001 8.332 1.00 2.32 C ATOM 514 C ILE A 39 6.433 32.928 8.220 1.00 53.42 C ATOM 515 O ILE A 39 6.483 33.978 8.860 1.00 1.43 O ATOM 516 CB ILE A 39 4.076 32.568 7.480 1.00 45.31 C ATOM 517 CG1 ILE A 39 2.766 31.852 7.812 1.00 60.44 C ATOM 518 CG2 ILE A 39 4.399 32.436 5.999 1.00 30.40 C ATOM 519 CD1 ILE A 39 1.598 32.306 6.965 1.00 13.22 C ATOM 0 H ILE A 39 4.271 32.596 10.101 1.00 43.25 H new ATOM 0 HA ILE A 39 5.494 31.014 7.955 1.00 2.32 H new ATOM 0 HB ILE A 39 3.958 33.626 7.713 1.00 45.31 H new ATOM 0 HG12 ILE A 39 2.904 30.779 7.680 1.00 60.44 H new ATOM 0 HG13 ILE A 39 2.528 32.016 8.863 1.00 60.44 H new ATOM 0 HG21 ILE A 39 3.576 32.841 5.410 1.00 30.40 H new ATOM 0 HG22 ILE A 39 5.312 32.988 5.775 1.00 30.40 H new ATOM 0 HG23 ILE A 39 4.541 31.384 5.750 1.00 30.40 H new ATOM 0 HD11 ILE A 39 0.703 31.756 7.255 1.00 13.22 H new ATOM 0 HD12 ILE A 39 1.433 33.373 7.115 1.00 13.22 H new ATOM 0 HD13 ILE A 39 1.815 32.116 5.914 1.00 13.22 H new ATOM 531 N SER A 40 7.402 32.534 7.400 1.00 74.31 N ATOM 532 CA SER A 40 8.609 33.328 7.204 1.00 14.24 C ATOM 533 C SER A 40 8.797 33.676 5.731 1.00 63.01 C ATOM 534 O SER A 40 9.145 32.818 4.919 1.00 2.31 O ATOM 535 CB SER A 40 9.833 32.571 7.722 1.00 33.42 C ATOM 536 OG SER A 40 10.083 31.413 6.944 1.00 41.33 O ATOM 0 H SER A 40 7.375 31.669 6.860 1.00 74.31 H new ATOM 0 HA SER A 40 8.500 34.255 7.767 1.00 14.24 H new ATOM 0 HB2 SER A 40 10.705 33.224 7.698 1.00 33.42 H new ATOM 0 HB3 SER A 40 9.675 32.287 8.762 1.00 33.42 H new ATOM 0 HG SER A 40 9.822 31.581 6.014 1.00 41.33 H new ATOM 542 N ARG A 41 8.565 34.940 5.393 1.00 0.34 N ATOM 543 CA ARG A 41 8.708 35.402 4.018 1.00 12.51 C ATOM 544 C ARG A 41 9.827 36.433 3.904 1.00 3.14 C ATOM 545 O ARG A 41 9.801 37.468 4.571 1.00 3.40 O ATOM 546 CB ARG A 41 7.393 36.005 3.521 1.00 14.31 C ATOM 547 CG ARG A 41 6.171 35.166 3.860 1.00 4.21 C ATOM 548 CD ARG A 41 4.883 35.881 3.486 1.00 53.43 C ATOM 549 NE ARG A 41 4.915 36.386 2.116 1.00 71.15 N ATOM 550 CZ ARG A 41 3.953 37.132 1.584 1.00 35.42 C ATOM 551 NH1 ARG A 41 2.888 37.458 2.304 1.00 22.03 N ATOM 552 NH2 ARG A 41 4.054 37.553 0.330 1.00 30.10 N ATOM 0 H ARG A 41 8.277 35.663 6.053 1.00 0.34 H new ATOM 0 HA ARG A 41 8.964 34.543 3.398 1.00 12.51 H new ATOM 0 HB2 ARG A 41 7.272 36.998 3.953 1.00 14.31 H new ATOM 0 HB3 ARG A 41 7.447 36.132 2.440 1.00 14.31 H new ATOM 0 HG2 ARG A 41 6.225 34.213 3.334 1.00 4.21 H new ATOM 0 HG3 ARG A 41 6.167 34.941 4.927 1.00 4.21 H new ATOM 0 HD2 ARG A 41 4.042 35.197 3.601 1.00 53.43 H new ATOM 0 HD3 ARG A 41 4.716 36.710 4.174 1.00 53.43 H new ATOM 0 HE ARG A 41 5.721 36.153 1.535 1.00 71.15 H new ATOM 0 HH11 ARG A 41 2.806 37.136 3.268 1.00 22.03 H new ATOM 0 HH12 ARG A 41 2.151 38.031 1.893 1.00 22.03 H new ATOM 0 HH21 ARG A 41 4.871 37.304 -0.227 1.00 30.10 H new ATOM 0 HH22 ARG A 41 3.314 38.126 -0.077 1.00 30.10 H new ATOM 566 N CYS A 42 10.808 36.142 3.057 1.00 0.32 N ATOM 567 CA CYS A 42 11.938 37.043 2.857 1.00 13.10 C ATOM 568 C CYS A 42 11.459 38.438 2.467 1.00 33.32 C ATOM 569 O CYS A 42 10.302 38.625 2.089 1.00 22.43 O ATOM 570 CB CYS A 42 12.872 36.492 1.779 1.00 73.42 C ATOM 571 SG CYS A 42 14.597 36.997 1.968 1.00 25.33 S ATOM 0 H CYS A 42 10.844 35.290 2.498 1.00 0.32 H new ATOM 0 HA CYS A 42 12.484 37.116 3.798 1.00 13.10 H new ATOM 0 HB2 CYS A 42 12.820 35.403 1.790 1.00 73.42 H new ATOM 0 HB3 CYS A 42 12.514 36.818 0.802 1.00 73.42 H new ATOM 0 HG CYS A 42 15.267 36.661 0.906 1.00 25.33 H new ATOM 577 N SER A 43 12.355 39.414 2.563 1.00 4.15 N ATOM 578 CA SER A 43 12.023 40.793 2.226 1.00 11.32 C ATOM 579 C SER A 43 11.344 40.870 0.862 1.00 43.51 C ATOM 580 O SER A 43 10.484 41.720 0.630 1.00 43.41 O ATOM 581 CB SER A 43 13.284 41.660 2.231 1.00 34.02 C ATOM 582 OG SER A 43 14.351 41.011 1.562 1.00 1.30 O ATOM 0 H SER A 43 13.317 39.275 2.872 1.00 4.15 H new ATOM 0 HA SER A 43 11.330 41.168 2.979 1.00 11.32 H new ATOM 0 HB2 SER A 43 13.075 42.615 1.748 1.00 34.02 H new ATOM 0 HB3 SER A 43 13.574 41.879 3.258 1.00 34.02 H new ATOM 0 HG SER A 43 15.145 41.586 1.577 1.00 1.30 H new ATOM 588 N LYS A 44 11.738 39.976 -0.039 1.00 14.23 N ATOM 589 CA LYS A 44 11.168 39.940 -1.381 1.00 24.24 C ATOM 590 C LYS A 44 9.644 39.910 -1.325 1.00 24.15 C ATOM 591 O LYS A 44 8.971 40.432 -2.214 1.00 32.12 O ATOM 592 CB LYS A 44 11.685 38.718 -2.143 1.00 63.22 C ATOM 593 CG LYS A 44 13.174 38.770 -2.439 1.00 2.42 C ATOM 594 CD LYS A 44 13.497 39.816 -3.493 1.00 52.01 C ATOM 595 CE LYS A 44 14.961 40.225 -3.442 1.00 52.44 C ATOM 596 NZ LYS A 44 15.242 41.391 -4.326 1.00 72.41 N ATOM 0 H LYS A 44 12.450 39.267 0.136 1.00 14.23 H new ATOM 0 HA LYS A 44 11.476 40.845 -1.904 1.00 24.24 H new ATOM 0 HB2 LYS A 44 11.470 37.821 -1.563 1.00 63.22 H new ATOM 0 HB3 LYS A 44 11.139 38.629 -3.082 1.00 63.22 H new ATOM 0 HG2 LYS A 44 13.720 38.995 -1.523 1.00 2.42 H new ATOM 0 HG3 LYS A 44 13.512 37.792 -2.780 1.00 2.42 H new ATOM 0 HD2 LYS A 44 13.262 39.422 -4.482 1.00 52.01 H new ATOM 0 HD3 LYS A 44 12.868 40.693 -3.342 1.00 52.01 H new ATOM 0 HE2 LYS A 44 15.233 40.473 -2.416 1.00 52.44 H new ATOM 0 HE3 LYS A 44 15.584 39.383 -3.743 1.00 52.44 H new ATOM 0 HZ1 LYS A 44 16.250 41.639 -4.263 1.00 72.41 H new ATOM 0 HZ2 LYS A 44 15.006 41.146 -5.309 1.00 72.41 H new ATOM 0 HZ3 LYS A 44 14.666 42.203 -4.024 1.00 72.41 H new ATOM 610 N CYS A 45 9.108 39.298 -0.275 1.00 34.01 N ATOM 611 CA CYS A 45 7.662 39.201 -0.103 1.00 3.11 C ATOM 612 C CYS A 45 7.011 40.578 -0.187 1.00 23.22 C ATOM 613 O CYS A 45 5.829 40.698 -0.507 1.00 35.44 O ATOM 614 CB CYS A 45 7.330 38.548 1.239 1.00 23.53 C ATOM 615 SG CYS A 45 7.469 39.661 2.657 1.00 12.20 S ATOM 0 H CYS A 45 9.652 38.862 0.470 1.00 34.01 H new ATOM 0 HA CYS A 45 7.266 38.582 -0.908 1.00 3.11 H new ATOM 0 HB2 CYS A 45 6.314 38.155 1.198 1.00 23.53 H new ATOM 0 HB3 CYS A 45 7.995 37.698 1.392 1.00 23.53 H new ATOM 0 HG CYS A 45 8.712 39.734 3.031 1.00 12.20 H new ATOM 621 N ARG A 46 7.791 41.614 0.104 1.00 40.00 N ATOM 622 CA ARG A 46 7.290 42.982 0.064 1.00 15.42 C ATOM 623 C ARG A 46 6.520 43.242 -1.228 1.00 2.23 C ATOM 624 O ARG A 46 5.482 43.904 -1.223 1.00 1.23 O ATOM 625 CB ARG A 46 8.446 43.976 0.190 1.00 20.12 C ATOM 626 CG ARG A 46 8.988 44.104 1.605 1.00 72.35 C ATOM 627 CD ARG A 46 10.226 44.986 1.649 1.00 31.52 C ATOM 628 NE ARG A 46 11.273 44.504 0.752 1.00 1.51 N ATOM 629 CZ ARG A 46 12.358 45.207 0.445 1.00 54.31 C ATOM 630 NH1 ARG A 46 12.537 46.416 0.960 1.00 34.33 N ATOM 631 NH2 ARG A 46 13.266 44.701 -0.379 1.00 42.33 N ATOM 0 H ARG A 46 8.772 41.532 0.370 1.00 40.00 H new ATOM 0 HA ARG A 46 6.610 43.117 0.905 1.00 15.42 H new ATOM 0 HB2 ARG A 46 9.254 43.667 -0.473 1.00 20.12 H new ATOM 0 HB3 ARG A 46 8.111 44.955 -0.152 1.00 20.12 H new ATOM 0 HG2 ARG A 46 8.219 44.522 2.254 1.00 72.35 H new ATOM 0 HG3 ARG A 46 9.230 43.115 1.994 1.00 72.35 H new ATOM 0 HD2 ARG A 46 9.955 46.006 1.375 1.00 31.52 H new ATOM 0 HD3 ARG A 46 10.610 45.021 2.669 1.00 31.52 H new ATOM 0 HE ARG A 46 11.166 43.578 0.339 1.00 1.51 H new ATOM 0 HH11 ARG A 46 11.841 46.809 1.594 1.00 34.33 H new ATOM 0 HH12 ARG A 46 13.371 46.953 0.722 1.00 34.33 H new ATOM 0 HH21 ARG A 46 13.132 43.772 -0.777 1.00 42.33 H new ATOM 0 HH22 ARG A 46 14.099 45.241 -0.614 1.00 42.33 H new ATOM 645 N LYS A 47 7.037 42.717 -2.333 1.00 74.25 N ATOM 646 CA LYS A 47 6.399 42.890 -3.633 1.00 42.24 C ATOM 647 C LYS A 47 5.273 41.880 -3.826 1.00 60.33 C ATOM 648 O LYS A 47 4.286 42.160 -4.505 1.00 15.51 O ATOM 649 CB LYS A 47 7.431 42.741 -4.754 1.00 74.51 C ATOM 650 CG LYS A 47 7.711 41.297 -5.134 1.00 32.11 C ATOM 651 CD LYS A 47 8.831 41.197 -6.156 1.00 75.52 C ATOM 652 CE LYS A 47 10.187 41.473 -5.526 1.00 50.21 C ATOM 653 NZ LYS A 47 10.807 40.235 -4.978 1.00 12.12 N ATOM 0 H LYS A 47 7.896 42.168 -2.355 1.00 74.25 H new ATOM 0 HA LYS A 47 5.973 43.893 -3.670 1.00 42.24 H new ATOM 0 HB2 LYS A 47 7.079 43.278 -5.635 1.00 74.51 H new ATOM 0 HB3 LYS A 47 8.363 43.214 -4.444 1.00 74.51 H new ATOM 0 HG2 LYS A 47 7.979 40.731 -4.242 1.00 32.11 H new ATOM 0 HG3 LYS A 47 6.806 40.844 -5.539 1.00 32.11 H new ATOM 0 HD2 LYS A 47 8.831 40.202 -6.601 1.00 75.52 H new ATOM 0 HD3 LYS A 47 8.653 41.907 -6.963 1.00 75.52 H new ATOM 0 HE2 LYS A 47 10.851 41.912 -6.271 1.00 50.21 H new ATOM 0 HE3 LYS A 47 10.074 42.206 -4.728 1.00 50.21 H new ATOM 0 HZ1 LYS A 47 11.011 40.367 -3.967 1.00 12.12 H new ATOM 0 HZ2 LYS A 47 10.152 39.436 -5.098 1.00 12.12 H new ATOM 0 HZ3 LYS A 47 11.692 40.036 -5.486 1.00 12.12 H new ATOM 667 N GLN A 48 5.428 40.705 -3.224 1.00 44.12 N ATOM 668 CA GLN A 48 4.423 39.654 -3.330 1.00 3.10 C ATOM 669 C GLN A 48 3.261 39.915 -2.378 1.00 33.20 C ATOM 670 O GLN A 48 2.296 39.152 -2.338 1.00 35.03 O ATOM 671 CB GLN A 48 5.048 38.290 -3.030 1.00 54.21 C ATOM 672 CG GLN A 48 4.287 37.125 -3.643 1.00 2.14 C ATOM 673 CD GLN A 48 4.625 36.912 -5.105 1.00 22.10 C ATOM 674 OE1 GLN A 48 5.706 37.281 -5.564 1.00 64.23 O ATOM 675 NE2 GLN A 48 3.700 36.313 -5.846 1.00 14.54 N ATOM 0 H GLN A 48 6.240 40.457 -2.658 1.00 44.12 H new ATOM 0 HA GLN A 48 4.040 39.653 -4.350 1.00 3.10 H new ATOM 0 HB2 GLN A 48 6.073 38.279 -3.401 1.00 54.21 H new ATOM 0 HB3 GLN A 48 5.099 38.152 -1.950 1.00 54.21 H new ATOM 0 HG2 GLN A 48 4.512 36.216 -3.086 1.00 2.14 H new ATOM 0 HG3 GLN A 48 3.216 37.303 -3.544 1.00 2.14 H new ATOM 0 HE21 GLN A 48 2.818 36.023 -5.424 1.00 14.54 H new ATOM 0 HE22 GLN A 48 3.872 36.142 -6.837 1.00 14.54 H new ATOM 684 N SER A 49 3.360 40.997 -1.613 1.00 2.12 N ATOM 685 CA SER A 49 2.319 41.356 -0.658 1.00 14.25 C ATOM 686 C SER A 49 0.964 41.474 -1.350 1.00 0.24 C ATOM 687 O SER A 49 -0.072 41.151 -0.770 1.00 24.51 O ATOM 688 CB SER A 49 2.666 42.675 0.036 1.00 20.33 C ATOM 689 OG SER A 49 3.999 42.662 0.518 1.00 34.32 O ATOM 0 H SER A 49 4.151 41.641 -1.636 1.00 2.12 H new ATOM 0 HA SER A 49 2.258 40.565 0.090 1.00 14.25 H new ATOM 0 HB2 SER A 49 2.536 43.502 -0.662 1.00 20.33 H new ATOM 0 HB3 SER A 49 1.978 42.846 0.864 1.00 20.33 H new ATOM 0 HG SER A 49 4.497 43.408 0.123 1.00 34.32 H new ATOM 695 N ASN A 50 0.981 41.941 -2.594 1.00 61.41 N ATOM 696 CA ASN A 50 -0.245 42.103 -3.367 1.00 33.45 C ATOM 697 C ASN A 50 -1.057 40.811 -3.375 1.00 15.11 C ATOM 698 O ASN A 50 -2.289 40.839 -3.380 1.00 1.13 O ATOM 699 CB ASN A 50 0.082 42.521 -4.801 1.00 45.42 C ATOM 700 CG ASN A 50 1.075 43.667 -4.857 1.00 14.03 C ATOM 701 OD1 ASN A 50 1.228 44.417 -3.893 1.00 1.14 O ATOM 702 ND2 ASN A 50 1.754 43.807 -5.989 1.00 54.13 N ATOM 0 H ASN A 50 1.830 42.214 -3.088 1.00 61.41 H new ATOM 0 HA ASN A 50 -0.841 42.884 -2.896 1.00 33.45 H new ATOM 0 HB2 ASN A 50 0.487 41.666 -5.342 1.00 45.42 H new ATOM 0 HB3 ASN A 50 -0.836 42.814 -5.310 1.00 45.42 H new ATOM 0 HD21 ASN A 50 2.435 44.560 -6.085 1.00 54.13 H new ATOM 0 HD22 ASN A 50 1.595 43.162 -6.763 1.00 54.13 H new ATOM 709 N LEU A 51 -0.360 39.680 -3.376 1.00 52.40 N ATOM 710 CA LEU A 51 -1.016 38.377 -3.383 1.00 2.21 C ATOM 711 C LEU A 51 -0.113 37.310 -2.771 1.00 53.35 C ATOM 712 O LEU A 51 0.954 37.006 -3.304 1.00 4.41 O ATOM 713 CB LEU A 51 -1.395 37.983 -4.811 1.00 74.13 C ATOM 714 CG LEU A 51 -2.585 37.033 -4.952 1.00 32.33 C ATOM 715 CD1 LEU A 51 -2.279 35.694 -4.299 1.00 62.43 C ATOM 716 CD2 LEU A 51 -3.836 37.651 -4.343 1.00 62.34 C ATOM 0 H LEU A 51 0.659 39.639 -3.372 1.00 52.40 H new ATOM 0 HA LEU A 51 -1.921 38.450 -2.781 1.00 2.21 H new ATOM 0 HB2 LEU A 51 -1.613 38.892 -5.372 1.00 74.13 H new ATOM 0 HB3 LEU A 51 -0.528 37.519 -5.281 1.00 74.13 H new ATOM 0 HG LEU A 51 -2.767 36.864 -6.013 1.00 32.33 H new ATOM 0 HD11 LEU A 51 -3.137 35.031 -4.409 1.00 62.43 H new ATOM 0 HD12 LEU A 51 -1.410 35.245 -4.779 1.00 62.43 H new ATOM 0 HD13 LEU A 51 -2.071 35.845 -3.240 1.00 62.43 H new ATOM 0 HD21 LEU A 51 -4.673 36.961 -4.452 1.00 62.34 H new ATOM 0 HD22 LEU A 51 -3.666 37.850 -3.285 1.00 62.34 H new ATOM 0 HD23 LEU A 51 -4.067 38.585 -4.855 1.00 62.34 H new ATOM 728 N TYR A 52 -0.550 36.744 -1.652 1.00 73.13 N ATOM 729 CA TYR A 52 0.218 35.711 -0.968 1.00 61.31 C ATOM 730 C TYR A 52 -0.642 34.479 -0.702 1.00 64.32 C ATOM 731 O TYR A 52 -1.846 34.484 -0.953 1.00 72.32 O ATOM 732 CB TYR A 52 0.777 36.250 0.349 1.00 5.05 C ATOM 733 CG TYR A 52 -0.248 36.324 1.458 1.00 73.12 C ATOM 734 CD1 TYR A 52 -1.294 37.237 1.404 1.00 73.33 C ATOM 735 CD2 TYR A 52 -0.172 35.480 2.559 1.00 61.31 C ATOM 736 CE1 TYR A 52 -2.233 37.308 2.414 1.00 31.05 C ATOM 737 CE2 TYR A 52 -1.107 35.543 3.574 1.00 72.13 C ATOM 738 CZ TYR A 52 -2.136 36.459 3.497 1.00 5.01 C ATOM 739 OH TYR A 52 -3.070 36.526 4.505 1.00 24.14 O ATOM 0 H TYR A 52 -1.432 36.983 -1.199 1.00 73.13 H new ATOM 0 HA TYR A 52 1.046 35.421 -1.615 1.00 61.31 H new ATOM 0 HB2 TYR A 52 1.602 35.615 0.671 1.00 5.05 H new ATOM 0 HB3 TYR A 52 1.188 37.245 0.179 1.00 5.05 H new ATOM 0 HD1 TYR A 52 -1.374 37.903 0.557 1.00 73.33 H new ATOM 0 HD2 TYR A 52 0.632 34.762 2.622 1.00 61.31 H new ATOM 0 HE1 TYR A 52 -3.039 38.024 2.356 1.00 31.05 H new ATOM 0 HE2 TYR A 52 -1.033 34.879 4.423 1.00 72.13 H new ATOM 0 HH TYR A 52 -2.858 35.860 5.192 1.00 24.14 H new ATOM 749 N GLU A 53 -0.012 33.425 -0.192 1.00 31.13 N ATOM 750 CA GLU A 53 -0.719 32.185 0.108 1.00 0.35 C ATOM 751 C GLU A 53 0.043 31.362 1.143 1.00 74.51 C ATOM 752 O GLU A 53 1.254 31.169 1.029 1.00 12.23 O ATOM 753 CB GLU A 53 -0.918 31.364 -1.167 1.00 53.12 C ATOM 754 CG GLU A 53 -1.551 30.005 -0.923 1.00 74.41 C ATOM 755 CD GLU A 53 -1.533 29.123 -2.157 1.00 34.24 C ATOM 756 OE1 GLU A 53 -1.134 29.615 -3.232 1.00 63.45 O ATOM 757 OE2 GLU A 53 -1.919 27.940 -2.045 1.00 53.23 O ATOM 0 H GLU A 53 0.985 33.405 0.022 1.00 31.13 H new ATOM 0 HA GLU A 53 -1.694 32.443 0.521 1.00 0.35 H new ATOM 0 HB2 GLU A 53 -1.544 31.928 -1.858 1.00 53.12 H new ATOM 0 HB3 GLU A 53 0.047 31.224 -1.653 1.00 53.12 H new ATOM 0 HG2 GLU A 53 -1.022 29.502 -0.114 1.00 74.41 H new ATOM 0 HG3 GLU A 53 -2.581 30.142 -0.594 1.00 74.41 H new ATOM 764 N CYS A 54 -0.675 30.879 2.151 1.00 75.33 N ATOM 765 CA CYS A 54 -0.068 30.077 3.207 1.00 72.41 C ATOM 766 C CYS A 54 0.234 28.666 2.713 1.00 75.43 C ATOM 767 O CYS A 54 -0.666 27.881 2.412 1.00 53.14 O ATOM 768 CB CYS A 54 -0.991 30.017 4.425 1.00 1.01 C ATOM 769 SG CYS A 54 -0.272 29.176 5.855 1.00 1.23 S ATOM 0 H CYS A 54 -1.678 31.029 2.259 1.00 75.33 H new ATOM 0 HA CYS A 54 0.871 30.550 3.494 1.00 72.41 H new ATOM 0 HB2 CYS A 54 -1.262 31.033 4.713 1.00 1.01 H new ATOM 0 HB3 CYS A 54 -1.913 29.509 4.144 1.00 1.01 H new ATOM 0 HG CYS A 54 1.019 29.112 5.717 1.00 1.23 H new ATOM 775 N PRO A 55 1.530 28.334 2.625 1.00 21.30 N ATOM 776 CA PRO A 55 1.981 27.016 2.166 1.00 12.34 C ATOM 777 C PRO A 55 1.666 25.914 3.171 1.00 35.52 C ATOM 778 O PRO A 55 1.781 24.727 2.862 1.00 11.41 O ATOM 779 CB PRO A 55 3.495 27.190 2.021 1.00 54.23 C ATOM 780 CG PRO A 55 3.841 28.293 2.960 1.00 3.30 C ATOM 781 CD PRO A 55 2.656 29.219 2.967 1.00 21.35 C ATOM 0 HA PRO A 55 1.483 26.712 1.245 1.00 12.34 H new ATOM 0 HB2 PRO A 55 4.025 26.272 2.276 1.00 54.23 H new ATOM 0 HB3 PRO A 55 3.768 27.442 0.996 1.00 54.23 H new ATOM 0 HG2 PRO A 55 4.040 27.906 3.960 1.00 3.30 H new ATOM 0 HG3 PRO A 55 4.741 28.814 2.635 1.00 3.30 H new ATOM 0 HD2 PRO A 55 2.518 29.687 3.942 1.00 21.35 H new ATOM 0 HD3 PRO A 55 2.770 30.023 2.240 1.00 21.35 H new ATOM 789 N ASP A 56 1.267 26.312 4.374 1.00 10.11 N ATOM 790 CA ASP A 56 0.933 25.357 5.424 1.00 23.14 C ATOM 791 C ASP A 56 -0.478 24.810 5.233 1.00 11.34 C ATOM 792 O ASP A 56 -0.676 23.600 5.125 1.00 61.55 O ATOM 793 CB ASP A 56 1.057 26.015 6.800 1.00 60.34 C ATOM 794 CG ASP A 56 2.311 26.858 6.927 1.00 33.45 C ATOM 795 OD1 ASP A 56 2.197 28.031 7.338 1.00 55.44 O ATOM 796 OD2 ASP A 56 3.406 26.344 6.617 1.00 71.24 O ATOM 0 H ASP A 56 1.167 27.290 4.646 1.00 10.11 H new ATOM 0 HA ASP A 56 1.636 24.526 5.362 1.00 23.14 H new ATOM 0 HB2 ASP A 56 0.183 26.640 6.981 1.00 60.34 H new ATOM 0 HB3 ASP A 56 1.062 25.243 7.570 1.00 60.34 H new ATOM 801 N CYS A 57 -1.455 25.710 5.195 1.00 61.52 N ATOM 802 CA CYS A 57 -2.849 25.317 5.019 1.00 42.30 C ATOM 803 C CYS A 57 -3.349 25.697 3.629 1.00 32.21 C ATOM 804 O CYS A 57 -4.551 25.842 3.409 1.00 2.20 O ATOM 805 CB CYS A 57 -3.724 25.975 6.087 1.00 40.23 C ATOM 806 SG CYS A 57 -3.691 27.783 6.057 1.00 73.20 S ATOM 0 H CYS A 57 -1.308 26.715 5.284 1.00 61.52 H new ATOM 0 HA CYS A 57 -2.912 24.234 5.124 1.00 42.30 H new ATOM 0 HB2 CYS A 57 -4.753 25.639 5.956 1.00 40.23 H new ATOM 0 HB3 CYS A 57 -3.399 25.633 7.069 1.00 40.23 H new ATOM 0 HG CYS A 57 -2.459 28.193 5.987 1.00 73.20 H new ATOM 812 N GLY A 58 -2.418 25.858 2.694 1.00 61.53 N ATOM 813 CA GLY A 58 -2.784 26.221 1.337 1.00 21.22 C ATOM 814 C GLY A 58 -3.852 27.295 1.293 1.00 50.41 C ATOM 815 O GLY A 58 -4.787 27.219 0.495 1.00 3.51 O ATOM 0 H GLY A 58 -1.417 25.744 2.852 1.00 61.53 H new ATOM 0 HA2 GLY A 58 -1.899 26.571 0.806 1.00 21.22 H new ATOM 0 HA3 GLY A 58 -3.141 25.336 0.811 1.00 21.22 H new ATOM 819 N PHE A 59 -3.715 28.299 2.153 1.00 14.02 N ATOM 820 CA PHE A 59 -4.678 29.393 2.211 1.00 32.21 C ATOM 821 C PHE A 59 -4.252 30.541 1.301 1.00 1.33 C ATOM 822 O PHE A 59 -3.325 31.286 1.617 1.00 24.04 O ATOM 823 CB PHE A 59 -4.826 29.894 3.649 1.00 55.30 C ATOM 824 CG PHE A 59 -5.623 31.163 3.762 1.00 21.33 C ATOM 825 CD1 PHE A 59 -6.841 31.292 3.115 1.00 71.43 C ATOM 826 CD2 PHE A 59 -5.154 32.226 4.517 1.00 62.13 C ATOM 827 CE1 PHE A 59 -7.575 32.458 3.217 1.00 74.02 C ATOM 828 CE2 PHE A 59 -5.884 33.395 4.623 1.00 60.32 C ATOM 829 CZ PHE A 59 -7.097 33.510 3.973 1.00 40.33 C ATOM 0 H PHE A 59 -2.947 28.378 2.819 1.00 14.02 H new ATOM 0 HA PHE A 59 -5.640 29.016 1.864 1.00 32.21 H new ATOM 0 HB2 PHE A 59 -5.304 29.119 4.248 1.00 55.30 H new ATOM 0 HB3 PHE A 59 -3.835 30.058 4.072 1.00 55.30 H new ATOM 0 HD1 PHE A 59 -7.221 30.472 2.524 1.00 71.43 H new ATOM 0 HD2 PHE A 59 -4.207 32.140 5.029 1.00 62.13 H new ATOM 0 HE1 PHE A 59 -8.522 32.547 2.706 1.00 74.02 H new ATOM 0 HE2 PHE A 59 -5.506 34.217 5.213 1.00 60.32 H new ATOM 0 HZ PHE A 59 -7.671 34.421 4.056 1.00 40.33 H new ATOM 839 N MET A 60 -4.936 30.677 0.170 1.00 41.20 N ATOM 840 CA MET A 60 -4.629 31.735 -0.786 1.00 21.12 C ATOM 841 C MET A 60 -5.310 33.041 -0.389 1.00 24.13 C ATOM 842 O MET A 60 -6.530 33.097 -0.244 1.00 50.02 O ATOM 843 CB MET A 60 -5.069 31.324 -2.192 1.00 42.14 C ATOM 844 CG MET A 60 -4.455 30.016 -2.663 1.00 62.32 C ATOM 845 SD MET A 60 -5.536 29.104 -3.781 1.00 71.24 S ATOM 846 CE MET A 60 -5.887 27.647 -2.800 1.00 41.01 C ATOM 0 H MET A 60 -5.706 30.068 -0.107 1.00 41.20 H new ATOM 0 HA MET A 60 -3.550 31.892 -0.782 1.00 21.12 H new ATOM 0 HB2 MET A 60 -6.155 31.234 -2.212 1.00 42.14 H new ATOM 0 HB3 MET A 60 -4.802 32.115 -2.893 1.00 42.14 H new ATOM 0 HG2 MET A 60 -3.510 30.223 -3.166 1.00 62.32 H new ATOM 0 HG3 MET A 60 -4.226 29.394 -1.798 1.00 62.32 H new ATOM 0 HE1 MET A 60 -6.547 26.983 -3.358 1.00 41.01 H new ATOM 0 HE2 MET A 60 -4.956 27.127 -2.574 1.00 41.01 H new ATOM 0 HE3 MET A 60 -6.372 27.943 -1.870 1.00 41.01 H new ATOM 856 N GLY A 61 -4.511 34.090 -0.213 1.00 75.11 N ATOM 857 CA GLY A 61 -5.056 35.381 0.166 1.00 25.32 C ATOM 858 C GLY A 61 -4.461 36.520 -0.638 1.00 62.51 C ATOM 859 O GLY A 61 -3.596 36.320 -1.491 1.00 63.11 O ATOM 0 H GLY A 61 -3.498 34.069 -0.326 1.00 75.11 H new ATOM 0 HA2 GLY A 61 -6.137 35.370 0.029 1.00 25.32 H new ATOM 0 HA3 GLY A 61 -4.871 35.553 1.226 1.00 25.32 H new ATOM 863 N PRO A 62 -4.930 37.747 -0.369 1.00 43.13 N ATOM 864 CA PRO A 62 -4.453 38.946 -1.065 1.00 12.43 C ATOM 865 C PRO A 62 -3.020 39.305 -0.687 1.00 20.51 C ATOM 866 O PRO A 62 -2.776 39.915 0.354 1.00 33.31 O ATOM 867 CB PRO A 62 -5.419 40.037 -0.594 1.00 22.34 C ATOM 868 CG PRO A 62 -5.914 39.559 0.728 1.00 72.03 C ATOM 869 CD PRO A 62 -5.961 38.059 0.635 1.00 61.13 C ATOM 0 HA PRO A 62 -4.436 38.810 -2.146 1.00 12.43 H new ATOM 0 HB2 PRO A 62 -4.916 41.000 -0.504 1.00 22.34 H new ATOM 0 HB3 PRO A 62 -6.239 40.171 -1.299 1.00 22.34 H new ATOM 0 HG2 PRO A 62 -5.251 39.880 1.532 1.00 72.03 H new ATOM 0 HG3 PRO A 62 -6.901 39.968 0.946 1.00 72.03 H new ATOM 0 HD2 PRO A 62 -5.743 37.590 1.594 1.00 61.13 H new ATOM 0 HD3 PRO A 62 -6.944 37.706 0.324 1.00 61.13 H new