USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 330 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 Single : A 7 THR OG1 : rot -35:sc= 0.278 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.635 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.417 K(o=-0.42,f=-4.8!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0156 USER MOD Single : A 60 THR OG1 : rot -62:sc= 1.22 USER MOD Single : A 61 TYR OH : rot -179:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.882 5.848 4.797 1.00 25.00 N ATOM 99 CA THR A 7 11.875 5.866 5.860 1.00 25.00 C ATOM 100 C THR A 7 11.774 7.186 6.589 1.00 25.00 C ATOM 101 O THR A 7 11.604 8.238 5.966 1.00 25.00 O ATOM 102 CB THR A 7 13.304 5.772 5.298 1.00 25.00 C ATOM 103 OG1 THR A 7 13.437 6.682 4.198 1.00 25.00 O ATOM 104 CG2 THR A 7 13.604 4.383 4.813 1.00 25.00 C ATOM 0 HA THR A 7 11.684 5.015 6.513 1.00 25.00 H new ATOM 0 HB THR A 7 14.004 6.024 6.095 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.593 6.720 3.701 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.620 4.346 4.421 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.508 3.680 5.641 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.901 4.113 4.025 1.00 25.00 H new ATOM 112 N LEU A 8 11.927 7.132 7.898 1.00 25.00 N ATOM 113 CA LEU A 8 11.896 8.317 8.742 1.00 25.00 C ATOM 114 C LEU A 8 13.095 8.343 9.630 1.00 25.00 C ATOM 115 O LEU A 8 13.527 7.334 10.154 1.00 25.00 O ATOM 116 CB LEU A 8 10.695 8.317 9.654 1.00 25.00 C ATOM 117 CG LEU A 8 9.325 8.343 9.027 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.264 8.175 10.033 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.108 9.656 8.266 1.00 25.00 C ATOM 0 H LEU A 8 12.077 6.263 8.411 1.00 25.00 H new ATOM 0 HA LEU A 8 11.865 9.177 8.073 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.756 7.430 10.285 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.777 9.182 10.312 1.00 25.00 H new ATOM 0 HG LEU A 8 9.271 7.506 8.331 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.291 8.199 9.543 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.391 7.218 10.540 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.323 8.983 10.762 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.114 9.658 7.820 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.198 10.495 8.956 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.858 9.750 7.481 1.00 25.00 H new ATOM 131 N CYS A 9 13.587 9.538 9.845 1.00 25.00 N ATOM 132 CA CYS A 9 14.781 9.750 10.652 1.00 25.00 C ATOM 133 C CYS A 9 14.504 10.897 11.612 1.00 25.00 C ATOM 134 O CYS A 9 13.371 11.362 11.684 1.00 25.00 O ATOM 135 CB CYS A 9 15.967 10.034 9.730 1.00 25.00 C ATOM 136 SG CYS A 9 16.410 8.593 8.692 1.00 25.00 S ATOM 0 H CYS A 9 13.178 10.394 9.470 1.00 25.00 H new ATOM 0 HA CYS A 9 15.033 8.866 11.238 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.728 10.881 9.087 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.829 10.323 10.331 1.00 25.00 H new ATOM 141 N GLY A 10 15.512 11.318 12.370 1.00 25.00 N ATOM 142 CA GLY A 10 15.332 12.355 13.383 1.00 25.00 C ATOM 143 C GLY A 10 14.453 13.525 12.967 1.00 25.00 C ATOM 144 O GLY A 10 14.536 14.026 11.847 1.00 25.00 O ATOM 0 H GLY A 10 16.464 10.957 12.302 1.00 25.00 H new ATOM 0 HA2 GLY A 10 14.902 11.898 14.275 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.312 12.740 13.663 1.00 25.00 H new ATOM 148 N GLY A 11 13.566 13.925 13.868 1.00 25.00 N ATOM 149 CA GLY A 11 12.606 14.979 13.575 1.00 25.00 C ATOM 150 C GLY A 11 11.362 14.439 12.894 1.00 25.00 C ATOM 151 O GLY A 11 10.290 14.458 13.469 1.00 25.00 O ATOM 0 H GLY A 11 13.492 13.535 14.808 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.324 15.481 14.501 1.00 25.00 H new ATOM 0 HA3 GLY A 11 13.073 15.728 12.936 1.00 25.00 H new ATOM 155 N GLU A 12 11.510 13.915 11.687 1.00 25.00 N ATOM 156 CA GLU A 12 10.365 13.399 10.925 1.00 25.00 C ATOM 157 C GLU A 12 9.750 12.166 11.598 1.00 25.00 C ATOM 158 O GLU A 12 8.535 12.005 11.644 1.00 25.00 O ATOM 159 CB GLU A 12 10.812 13.037 9.503 1.00 25.00 C ATOM 160 CG GLU A 12 11.423 14.208 8.723 1.00 25.00 C ATOM 161 CD GLU A 12 10.434 15.312 8.469 1.00 25.00 C ATOM 162 OE1 GLU A 12 9.469 15.180 7.785 1.00 25.00 O ATOM 163 OE2 GLU A 12 10.748 16.432 9.042 1.00 25.00 O ATOM 0 H GLU A 12 12.407 13.832 11.208 1.00 25.00 H new ATOM 0 HA GLU A 12 9.605 14.180 10.890 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.542 12.230 9.557 1.00 25.00 H new ATOM 0 HB3 GLU A 12 9.954 12.654 8.950 1.00 25.00 H new ATOM 0 HG2 GLU A 12 12.272 14.606 9.279 1.00 25.00 H new ATOM 0 HG3 GLU A 12 11.808 13.844 7.771 1.00 25.00 H new ATOM 170 N LEU A 13 10.600 11.309 12.145 1.00 25.00 N ATOM 171 CA LEU A 13 10.142 10.104 12.832 1.00 25.00 C ATOM 172 C LEU A 13 9.387 10.490 14.093 1.00 25.00 C ATOM 173 O LEU A 13 8.367 9.908 14.419 1.00 25.00 O ATOM 174 CB LEU A 13 11.343 9.205 13.170 1.00 25.00 C ATOM 175 CG LEU A 13 11.074 7.800 13.743 1.00 25.00 C ATOM 176 CD1 LEU A 13 9.950 7.040 13.029 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.373 7.000 13.652 1.00 25.00 C ATOM 0 H LEU A 13 11.613 11.424 12.128 1.00 25.00 H new ATOM 0 HA LEU A 13 9.469 9.547 12.180 1.00 25.00 H new ATOM 0 HB2 LEU A 13 11.933 9.085 12.261 1.00 25.00 H new ATOM 0 HB3 LEU A 13 11.967 9.741 13.886 1.00 25.00 H new ATOM 0 HG LEU A 13 10.739 7.923 14.773 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.822 6.061 13.491 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.021 7.604 13.111 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.207 6.914 11.977 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.212 5.999 14.051 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.685 6.929 12.610 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.150 7.501 14.230 1.00 25.00 H new ATOM 189 N VAL A 14 9.890 11.510 14.775 1.00 25.00 N ATOM 190 CA VAL A 14 9.261 12.015 15.994 1.00 25.00 C ATOM 191 C VAL A 14 7.890 12.570 15.665 1.00 25.00 C ATOM 192 O VAL A 14 6.930 12.283 16.361 1.00 25.00 O ATOM 193 CB VAL A 14 10.140 13.128 16.649 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.360 13.931 17.708 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.385 12.494 17.280 1.00 25.00 C ATOM 0 H VAL A 14 10.738 12.009 14.505 1.00 25.00 H new ATOM 0 HA VAL A 14 9.162 11.193 16.703 1.00 25.00 H new ATOM 0 HB VAL A 14 10.436 13.826 15.865 1.00 25.00 H new ATOM 0 HG11 VAL A 14 10.009 14.694 18.137 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.499 14.409 17.241 1.00 25.00 H new ATOM 0 HG13 VAL A 14 9.019 13.259 18.496 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.997 13.271 17.737 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.081 11.777 18.042 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.963 11.982 16.510 1.00 25.00 H new ATOM 205 N ASP A 15 7.791 13.341 14.595 1.00 25.00 N ATOM 206 CA ASP A 15 6.519 13.951 14.235 1.00 25.00 C ATOM 207 C ASP A 15 5.490 12.890 13.858 1.00 25.00 C ATOM 208 O ASP A 15 4.337 12.960 14.254 1.00 25.00 O ATOM 209 CB ASP A 15 6.712 14.935 13.085 1.00 25.00 C ATOM 210 CG ASP A 15 5.571 15.924 12.978 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.262 16.358 11.853 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.028 16.316 14.035 1.00 25.00 O ATOM 0 H ASP A 15 8.564 13.558 13.967 1.00 25.00 H new ATOM 0 HA ASP A 15 6.144 14.492 15.104 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.647 15.477 13.226 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.801 14.384 12.149 1.00 25.00 H new ATOM 217 N THR A 16 5.929 11.851 13.167 1.00 25.00 N ATOM 218 CA THR A 16 5.029 10.750 12.829 1.00 25.00 C ATOM 219 C THR A 16 4.584 9.987 14.082 1.00 25.00 C ATOM 220 O THR A 16 3.430 9.592 14.201 1.00 25.00 O ATOM 221 CB THR A 16 5.703 9.787 11.857 1.00 25.00 C ATOM 222 OG1 THR A 16 6.170 10.521 10.721 1.00 25.00 O ATOM 223 CG2 THR A 16 4.736 8.731 11.371 1.00 25.00 C ATOM 0 H THR A 16 6.886 11.743 12.832 1.00 25.00 H new ATOM 0 HA THR A 16 4.147 11.182 12.356 1.00 25.00 H new ATOM 0 HB THR A 16 6.527 9.300 12.379 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.963 11.041 10.971 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.247 8.060 10.680 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.363 8.160 12.221 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.900 9.210 10.861 1.00 25.00 H new ATOM 231 N LEU A 17 5.477 9.812 15.043 1.00 25.00 N ATOM 232 CA LEU A 17 5.113 9.166 16.307 1.00 25.00 C ATOM 233 C LEU A 17 4.105 10.024 17.074 1.00 25.00 C ATOM 234 O LEU A 17 3.157 9.502 17.653 1.00 25.00 O ATOM 235 CB LEU A 17 6.364 8.905 17.151 1.00 25.00 C ATOM 236 CG LEU A 17 7.126 7.644 16.713 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.607 7.769 16.970 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.586 6.407 17.433 1.00 25.00 C ATOM 0 H LEU A 17 6.452 10.103 14.979 1.00 25.00 H new ATOM 0 HA LEU A 17 4.644 8.207 16.088 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.028 9.767 17.084 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.076 8.805 18.198 1.00 25.00 H new ATOM 0 HG LEU A 17 6.972 7.534 15.640 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.111 6.858 16.647 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.002 8.619 16.414 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.780 7.921 18.035 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.140 5.526 17.108 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.703 6.532 18.509 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.530 6.280 17.195 1.00 25.00 H new ATOM 250 N GLN A 18 4.266 11.339 17.009 1.00 25.00 N ATOM 251 CA GLN A 18 3.308 12.268 17.617 1.00 25.00 C ATOM 252 C GLN A 18 1.968 12.205 16.885 1.00 25.00 C ATOM 253 O GLN A 18 0.937 12.503 17.459 1.00 25.00 O ATOM 254 CB GLN A 18 3.849 13.706 17.567 1.00 25.00 C ATOM 255 CG GLN A 18 5.034 13.942 18.508 1.00 25.00 C ATOM 256 CD GLN A 18 5.702 15.303 18.349 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.541 15.932 17.215 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 6.397 15.755 19.251 1.00 25.00 N flip ATOM 0 H GLN A 18 5.051 11.792 16.541 1.00 25.00 H new ATOM 0 HA GLN A 18 3.164 11.975 18.657 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.153 13.937 16.546 1.00 25.00 H new ATOM 0 HB3 GLN A 18 3.047 14.398 17.824 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.692 13.837 19.537 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.778 13.164 18.338 1.00 25.00 H new ATOM 0 HE21 GLN A 18 6.501 15.237 20.124 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.872 16.649 19.129 1.00 25.00 H new ATOM 267 N PHE A 19 1.980 11.799 15.625 1.00 25.00 N ATOM 268 CA PHE A 19 0.744 11.653 14.864 1.00 25.00 C ATOM 269 C PHE A 19 -0.001 10.350 15.198 1.00 25.00 C ATOM 270 O PHE A 19 -1.182 10.386 15.523 1.00 25.00 O ATOM 271 CB PHE A 19 1.040 11.723 13.361 1.00 25.00 C ATOM 272 CG PHE A 19 -0.187 11.905 12.515 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.671 13.196 12.235 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.870 10.790 11.991 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.828 13.382 11.439 1.00 25.00 C ATOM 276 CE2 PHE A 19 -2.030 10.962 11.192 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.508 12.262 10.917 1.00 25.00 C ATOM 0 H PHE A 19 2.827 11.565 15.107 1.00 25.00 H new ATOM 0 HA PHE A 19 0.091 12.478 15.148 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.727 12.548 13.172 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.549 10.809 13.056 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.154 14.057 12.632 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.507 9.794 12.199 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.188 14.379 11.232 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.546 10.100 10.795 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.391 12.398 10.310 1.00 25.00 H new ATOM 287 N VAL A 20 0.667 9.201 15.112 1.00 25.00 N ATOM 288 CA VAL A 20 -0.022 7.911 15.318 1.00 25.00 C ATOM 289 C VAL A 20 -0.422 7.685 16.785 1.00 25.00 C ATOM 290 O VAL A 20 -1.388 6.983 17.069 1.00 25.00 O ATOM 291 CB VAL A 20 0.809 6.679 14.827 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.336 6.899 13.409 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.947 6.370 15.754 1.00 25.00 C ATOM 0 H VAL A 20 1.663 9.127 14.906 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.921 7.985 14.707 1.00 25.00 H new ATOM 0 HB VAL A 20 0.134 5.824 14.822 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.909 6.027 13.095 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.498 7.047 12.728 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.977 7.780 13.392 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.499 5.509 15.378 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.613 7.231 15.812 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.557 6.146 16.747 1.00 25.00 H new ATOM 303 N CYS A 21 0.341 8.255 17.714 1.00 25.00 N ATOM 304 CA CYS A 21 0.079 8.074 19.148 1.00 25.00 C ATOM 305 C CYS A 21 -0.651 9.274 19.717 1.00 25.00 C ATOM 306 O CYS A 21 -1.120 9.260 20.861 1.00 25.00 O ATOM 307 CB CYS A 21 1.397 7.923 19.917 1.00 25.00 C ATOM 308 SG CYS A 21 2.494 6.615 19.287 1.00 25.00 S ATOM 0 H CYS A 21 1.146 8.846 17.505 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.532 7.178 19.257 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.931 8.873 19.887 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.171 7.717 20.963 1.00 25.00 H new ATOM 313 N GLY A 22 -0.672 10.351 18.952 1.00 25.00 N ATOM 314 CA GLY A 22 -1.173 11.605 19.461 1.00 25.00 C ATOM 315 C GLY A 22 -0.196 12.156 20.485 1.00 25.00 C ATOM 316 O GLY A 22 0.919 11.664 20.667 1.00 25.00 O ATOM 0 H GLY A 22 -0.350 10.378 17.985 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.303 12.316 18.645 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.153 11.461 19.917 1.00 25.00 H new ATOM 320 N ASP A 23 -0.671 13.139 21.228 1.00 25.00 N ATOM 321 CA ASP A 23 0.074 13.770 22.325 1.00 25.00 C ATOM 322 C ASP A 23 0.274 12.820 23.530 1.00 25.00 C ATOM 323 O ASP A 23 0.694 13.222 24.601 1.00 25.00 O ATOM 324 CB ASP A 23 -0.690 15.025 22.756 1.00 25.00 C ATOM 325 CG ASP A 23 0.073 15.864 23.761 1.00 25.00 C ATOM 326 OD1 ASP A 23 1.266 16.151 23.545 1.00 25.00 O ATOM 327 OD2 ASP A 23 -0.554 16.245 24.778 1.00 25.00 O ATOM 0 H ASP A 23 -1.601 13.535 21.091 1.00 25.00 H new ATOM 0 HA ASP A 23 1.072 14.025 21.969 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -0.909 15.631 21.877 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -1.647 14.731 23.187 1.00 25.00 H new ATOM 332 N ARG A 24 -0.167 11.575 23.400 1.00 25.00 N ATOM 333 CA ARG A 24 -0.160 10.632 24.528 1.00 25.00 C ATOM 334 C ARG A 24 1.226 10.071 24.830 1.00 25.00 C ATOM 335 O ARG A 24 1.427 9.421 25.854 1.00 25.00 O ATOM 336 CB ARG A 24 -1.164 9.503 24.275 1.00 25.00 C ATOM 337 CG ARG A 24 -2.594 9.980 23.886 1.00 25.00 C ATOM 338 CD ARG A 24 -3.288 10.861 24.961 1.00 25.00 C ATOM 339 NE ARG A 24 -2.759 12.243 25.017 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.247 13.230 25.760 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.305 13.070 26.518 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.661 14.395 25.752 1.00 25.00 N ATOM 0 H ARG A 24 -0.534 11.189 22.530 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.460 11.191 25.414 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.780 8.865 23.479 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.232 8.888 25.172 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.536 10.543 22.954 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -3.216 9.106 23.692 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.358 10.897 24.756 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.166 10.393 25.938 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.949 12.456 24.434 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.778 12.167 26.549 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.655 13.848 27.077 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -1.832 14.545 25.177 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.032 15.156 26.321 1.00 25.00 H new ATOM 356 N GLY A 25 2.184 10.362 23.964 1.00 25.00 N ATOM 357 CA GLY A 25 3.563 9.975 24.211 1.00 25.00 C ATOM 358 C GLY A 25 3.943 8.644 23.601 1.00 25.00 C ATOM 359 O GLY A 25 3.088 7.836 23.231 1.00 25.00 O ATOM 0 H GLY A 25 2.033 10.862 23.088 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.223 10.747 23.816 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.731 9.932 25.287 1.00 25.00 H new ATOM 363 N PHE A 26 5.243 8.422 23.477 1.00 25.00 N ATOM 364 CA PHE A 26 5.770 7.226 22.833 1.00 25.00 C ATOM 365 C PHE A 26 7.187 6.929 23.308 1.00 25.00 C ATOM 366 O PHE A 26 7.860 7.775 23.903 1.00 25.00 O ATOM 367 CB PHE A 26 5.772 7.428 21.313 1.00 25.00 C ATOM 368 CG PHE A 26 6.455 8.693 20.882 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.718 9.883 20.740 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.838 8.712 20.623 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.352 11.081 20.360 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.483 9.907 20.231 1.00 25.00 C ATOM 373 CZ PHE A 26 7.738 11.094 20.106 1.00 25.00 C ATOM 0 H PHE A 26 5.960 9.062 23.818 1.00 25.00 H new ATOM 0 HA PHE A 26 5.135 6.381 23.098 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.266 6.578 20.841 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.743 7.439 20.954 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.654 9.877 20.925 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.413 7.803 20.725 1.00 25.00 H new ATOM 0 HE1 PHE A 26 5.776 11.990 20.263 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.544 9.909 20.028 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.227 12.012 19.816 1.00 25.00 H new ATOM 383 N TYR A 27 7.637 5.723 23.011 1.00 25.00 N ATOM 384 CA TYR A 27 8.991 5.277 23.284 1.00 25.00 C ATOM 385 C TYR A 27 9.775 5.425 21.983 1.00 25.00 C ATOM 386 O TYR A 27 9.185 5.570 20.927 1.00 25.00 O ATOM 387 CB TYR A 27 8.973 3.803 23.695 1.00 25.00 C ATOM 388 CG TYR A 27 8.310 3.528 25.031 1.00 25.00 C ATOM 389 CD1 TYR A 27 6.940 3.178 25.112 1.00 25.00 C ATOM 390 CD2 TYR A 27 9.055 3.592 26.229 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.340 2.879 26.366 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.449 3.302 27.483 1.00 25.00 C ATOM 393 CZ TYR A 27 7.098 2.943 27.532 1.00 25.00 C ATOM 394 OH TYR A 27 6.510 2.650 28.736 1.00 25.00 O ATOM 0 H TYR A 27 7.059 5.012 22.564 1.00 25.00 H new ATOM 0 HA TYR A 27 9.440 5.859 24.088 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.457 3.231 22.924 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.999 3.437 23.731 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.345 3.138 24.212 1.00 25.00 H new ATOM 0 HD2 TYR A 27 10.099 3.865 26.193 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.297 2.602 26.414 1.00 25.00 H new ATOM 0 HE2 TYR A 27 9.029 3.359 28.392 1.00 25.00 H new ATOM 0 HH TYR A 27 7.172 2.739 29.453 1.00 25.00 H new ATOM 404 N PHE A 28 11.099 5.330 22.037 1.00 25.00 N ATOM 405 CA PHE A 28 11.902 5.385 20.815 1.00 25.00 C ATOM 406 C PHE A 28 12.706 4.110 20.766 1.00 25.00 C ATOM 407 O PHE A 28 12.865 3.496 19.734 1.00 25.00 O ATOM 408 CB PHE A 28 12.831 6.601 20.834 1.00 25.00 C ATOM 409 CG PHE A 28 12.931 7.309 19.510 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.835 8.035 19.003 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.123 7.265 18.765 1.00 25.00 C ATOM 412 CE1 PHE A 28 11.929 8.718 17.762 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.229 7.950 17.527 1.00 25.00 C ATOM 414 CZ PHE A 28 13.127 8.673 17.027 1.00 25.00 C ATOM 0 H PHE A 28 11.635 5.216 22.898 1.00 25.00 H new ATOM 0 HA PHE A 28 11.264 5.480 19.936 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.477 7.306 21.586 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.827 6.281 21.141 1.00 25.00 H new ATOM 0 HD1 PHE A 28 10.913 8.072 19.565 1.00 25.00 H new ATOM 0 HD2 PHE A 28 14.967 6.704 19.139 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.082 9.271 17.383 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.153 7.918 16.968 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.203 9.191 16.082 1.00 25.00 H new ATOM 424 N ASN A 29 13.187 3.710 21.930 1.00 25.00 N ATOM 425 CA ASN A 29 13.968 2.493 22.081 1.00 25.00 C ATOM 426 C ASN A 29 13.649 1.786 23.386 1.00 25.00 C ATOM 427 O ASN A 29 14.452 1.031 23.912 1.00 25.00 O ATOM 428 CB ASN A 29 15.461 2.804 21.963 1.00 25.00 C ATOM 429 CG ASN A 29 15.917 3.952 22.837 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.209 4.443 23.710 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.105 4.412 22.571 1.00 25.00 N ATOM 0 H ASN A 29 13.047 4.222 22.801 1.00 25.00 H new ATOM 0 HA ASN A 29 13.696 1.811 21.275 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.030 1.912 22.225 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.693 3.036 20.924 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.474 5.205 23.096 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.667 3.979 21.838 1.00 25.00 H new ATOM 438 N ARG A 30 12.428 2.019 23.860 1.00 25.00 N ATOM 439 CA ARG A 30 11.860 1.330 25.035 1.00 25.00 C ATOM 440 C ARG A 30 12.847 1.112 26.187 1.00 25.00 C ATOM 441 O ARG A 30 13.076 -0.015 26.610 1.00 25.00 O ATOM 442 CB ARG A 30 11.310 -0.013 24.564 1.00 25.00 C ATOM 443 CG ARG A 30 10.567 0.133 23.264 1.00 25.00 C ATOM 444 CD ARG A 30 9.623 -1.009 22.979 1.00 25.00 C ATOM 445 NE ARG A 30 10.337 -2.259 22.669 1.00 25.00 N ATOM 446 CZ ARG A 30 9.778 -3.349 22.154 1.00 25.00 C ATOM 447 NH1 ARG A 30 8.499 -3.417 21.873 1.00 25.00 N ATOM 448 NH2 ARG A 30 10.523 -4.392 21.914 1.00 25.00 N ATOM 0 H ARG A 30 11.792 2.697 23.441 1.00 25.00 H new ATOM 0 HA ARG A 30 11.083 1.975 25.445 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.129 -0.722 24.441 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.644 -0.423 25.323 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.002 1.065 23.280 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.287 0.210 22.450 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.976 -1.167 23.842 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.978 -0.744 22.141 1.00 25.00 H new ATOM 0 HE ARG A 30 11.338 -2.291 22.865 1.00 25.00 H new ATOM 0 HH11 ARG A 30 7.895 -2.614 22.049 1.00 25.00 H new ATOM 0 HH12 ARG A 30 8.108 -4.273 21.478 1.00 25.00 H new ATOM 0 HH21 ARG A 30 11.521 -4.364 22.121 1.00 25.00 H new ATOM 0 HH22 ARG A 30 10.107 -5.236 21.519 1.00 25.00 H new ATOM 462 N PRO A 31 13.496 2.191 26.652 1.00 25.00 N ATOM 463 CA PRO A 31 14.651 1.913 27.509 1.00 25.00 C ATOM 464 C PRO A 31 14.321 1.611 28.960 1.00 25.00 C ATOM 465 O PRO A 31 15.006 0.848 29.628 1.00 25.00 O ATOM 466 CB PRO A 31 15.448 3.209 27.414 1.00 25.00 C ATOM 467 CG PRO A 31 14.422 4.279 27.207 1.00 25.00 C ATOM 468 CD PRO A 31 13.360 3.629 26.347 1.00 25.00 C ATOM 0 HA PRO A 31 15.168 1.012 27.179 1.00 25.00 H new ATOM 0 HB2 PRO A 31 16.025 3.385 28.322 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.157 3.177 26.587 1.00 25.00 H new ATOM 0 HG2 PRO A 31 14.009 4.621 28.156 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.852 5.151 26.714 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.364 3.998 26.593 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.523 3.831 25.288 1.00 25.00 H new ATOM 662 N GLY A 43 15.779 0.379 18.467 1.00 25.00 N ATOM 663 CA GLY A 43 14.475 0.987 18.591 1.00 25.00 C ATOM 664 C GLY A 43 13.925 1.332 17.231 1.00 25.00 C ATOM 665 O GLY A 43 14.511 0.948 16.222 1.00 25.00 O ATOM 0 HA2 GLY A 43 13.796 0.305 19.103 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.543 1.887 19.202 1.00 25.00 H new ATOM 669 N ILE A 44 12.851 2.109 17.210 1.00 25.00 N ATOM 670 CA ILE A 44 12.172 2.512 15.977 1.00 25.00 C ATOM 671 C ILE A 44 13.115 3.186 14.982 1.00 25.00 C ATOM 672 O ILE A 44 12.960 3.055 13.786 1.00 25.00 O ATOM 673 CB ILE A 44 10.976 3.463 16.316 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.128 3.762 15.075 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.466 4.805 16.910 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.270 2.612 14.595 1.00 25.00 C ATOM 0 H ILE A 44 12.419 2.483 18.055 1.00 25.00 H new ATOM 0 HA ILE A 44 11.801 1.605 15.500 1.00 25.00 H new ATOM 0 HB ILE A 44 10.369 2.940 17.055 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.481 4.612 15.291 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.791 4.064 14.264 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.608 5.439 17.133 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.024 4.615 17.827 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.111 5.308 16.190 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.708 2.921 13.714 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.907 1.764 14.341 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.576 2.321 15.384 1.00 25.00 H new ATOM 688 N VAL A 45 14.125 3.879 15.471 1.00 25.00 N ATOM 689 CA VAL A 45 15.103 4.503 14.586 1.00 25.00 C ATOM 690 C VAL A 45 15.838 3.459 13.727 1.00 25.00 C ATOM 691 O VAL A 45 16.095 3.700 12.557 1.00 25.00 O ATOM 692 CB VAL A 45 16.090 5.407 15.379 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.713 4.659 16.567 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.169 5.982 14.456 1.00 25.00 C ATOM 0 H VAL A 45 14.294 4.026 16.466 1.00 25.00 H new ATOM 0 HA VAL A 45 14.559 5.150 13.898 1.00 25.00 H new ATOM 0 HB VAL A 45 15.518 6.240 15.787 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.397 5.323 17.097 1.00 25.00 H new ATOM 0 HG12 VAL A 45 15.925 4.333 17.246 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.260 3.790 16.203 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.846 6.610 15.035 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.731 5.166 14.001 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.699 6.579 13.675 1.00 25.00 H new ATOM 704 N GLU A 46 16.118 2.279 14.256 1.00 25.00 N ATOM 705 CA GLU A 46 16.785 1.256 13.452 1.00 25.00 C ATOM 706 C GLU A 46 15.788 0.636 12.490 1.00 25.00 C ATOM 707 O GLU A 46 16.154 0.160 11.422 1.00 25.00 O ATOM 708 CB GLU A 46 17.415 0.165 14.319 1.00 25.00 C ATOM 709 CG GLU A 46 18.389 0.702 15.369 1.00 25.00 C ATOM 710 CD GLU A 46 19.425 -0.330 15.820 1.00 25.00 C ATOM 711 OE1 GLU A 46 20.093 -0.070 16.839 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.554 -1.406 15.192 1.00 25.00 O ATOM 0 H GLU A 46 15.902 2.005 15.215 1.00 25.00 H new ATOM 0 HA GLU A 46 17.589 1.740 12.898 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.623 -0.391 14.821 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.941 -0.540 13.675 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.906 1.572 14.963 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.825 1.043 16.237 1.00 25.00 H new ATOM 719 N GLU A 47 14.522 0.661 12.871 1.00 25.00 N ATOM 720 CA GLU A 47 13.471 0.047 12.068 1.00 25.00 C ATOM 721 C GLU A 47 12.942 0.972 10.971 1.00 25.00 C ATOM 722 O GLU A 47 12.457 0.497 9.960 1.00 25.00 O ATOM 723 CB GLU A 47 12.338 -0.412 12.994 1.00 25.00 C ATOM 724 CG GLU A 47 12.801 -1.519 13.943 1.00 25.00 C ATOM 725 CD GLU A 47 11.769 -1.866 14.991 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.037 -2.857 14.816 1.00 25.00 O ATOM 727 OE2 GLU A 47 11.738 -1.179 16.033 1.00 25.00 O ATOM 0 H GLU A 47 14.194 1.100 13.732 1.00 25.00 H new ATOM 0 HA GLU A 47 13.901 -0.811 11.552 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.974 0.437 13.574 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.501 -0.771 12.395 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.037 -2.412 13.364 1.00 25.00 H new ATOM 0 HG3 GLU A 47 13.721 -1.206 14.436 1.00 25.00 H new ATOM 734 N CYS A 48 13.062 2.282 11.156 1.00 25.00 N ATOM 735 CA CYS A 48 12.549 3.243 10.175 1.00 25.00 C ATOM 736 C CYS A 48 13.572 4.202 9.548 1.00 25.00 C ATOM 737 O CYS A 48 13.279 4.800 8.529 1.00 25.00 O ATOM 738 CB CYS A 48 11.413 4.056 10.789 1.00 25.00 C ATOM 739 SG CYS A 48 10.059 4.323 9.600 1.00 25.00 S ATOM 0 H CYS A 48 13.507 2.705 11.970 1.00 25.00 H new ATOM 0 HA CYS A 48 12.211 2.618 9.348 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.029 3.539 11.668 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.796 5.019 11.127 1.00 25.00 H new ATOM 744 N CYS A 49 14.762 4.346 10.122 1.00 25.00 N ATOM 745 CA CYS A 49 15.799 5.203 9.512 1.00 25.00 C ATOM 746 C CYS A 49 16.854 4.330 8.840 1.00 25.00 C ATOM 747 O CYS A 49 17.293 4.609 7.730 1.00 25.00 O ATOM 748 CB CYS A 49 16.450 6.122 10.561 1.00 25.00 C ATOM 749 SG CYS A 49 17.565 7.406 9.882 1.00 25.00 S ATOM 0 H CYS A 49 15.039 3.894 10.993 1.00 25.00 H new ATOM 0 HA CYS A 49 15.327 5.839 8.763 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.661 6.612 11.132 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.014 5.506 11.261 1.00 25.00 H new ATOM 754 N PHE A 50 17.242 3.254 9.513 1.00 25.00 N ATOM 755 CA PHE A 50 18.222 2.315 8.956 1.00 25.00 C ATOM 756 C PHE A 50 17.517 1.222 8.143 1.00 25.00 C ATOM 757 O PHE A 50 18.152 0.486 7.383 1.00 25.00 O ATOM 758 CB PHE A 50 19.053 1.687 10.079 1.00 25.00 C ATOM 759 CG PHE A 50 19.926 2.676 10.814 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.417 3.419 11.895 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.269 2.862 10.438 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.229 4.326 12.602 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.094 3.784 11.138 1.00 25.00 C ATOM 764 CZ PHE A 50 21.565 4.512 12.227 1.00 25.00 C ATOM 0 H PHE A 50 16.898 3.006 10.441 1.00 25.00 H new ATOM 0 HA PHE A 50 18.889 2.865 8.292 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.381 1.209 10.792 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.682 0.903 9.658 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.385 3.291 12.188 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.676 2.300 9.611 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.821 4.879 13.435 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.122 3.927 10.838 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.188 5.209 12.768 1.00 25.00 H new ATOM 774 N ARG A 51 16.200 1.146 8.289 1.00 25.00 N ATOM 775 CA ARG A 51 15.349 0.235 7.513 1.00 25.00 C ATOM 776 C ARG A 51 14.087 1.013 7.221 1.00 25.00 C ATOM 777 O ARG A 51 14.014 2.174 7.555 1.00 25.00 O ATOM 778 CB ARG A 51 14.991 -1.033 8.301 1.00 25.00 C ATOM 779 CG ARG A 51 16.157 -1.988 8.544 1.00 25.00 C ATOM 780 CD ARG A 51 16.686 -2.562 7.233 1.00 25.00 C ATOM 781 NE ARG A 51 17.803 -3.492 7.455 1.00 25.00 N ATOM 782 CZ ARG A 51 18.495 -4.092 6.495 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.228 -3.913 5.223 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.474 -4.889 6.819 1.00 25.00 N ATOM 0 H ARG A 51 15.681 1.719 8.955 1.00 25.00 H new ATOM 0 HA ARG A 51 15.868 -0.093 6.612 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.574 -0.739 9.264 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.208 -1.568 7.764 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.958 -1.462 9.063 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.835 -2.800 9.195 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.881 -3.079 6.712 1.00 25.00 H new ATOM 0 HD3 ARG A 51 17.014 -1.748 6.586 1.00 25.00 H new ATOM 0 HE ARG A 51 18.066 -3.691 8.420 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.466 -3.295 4.944 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.782 -4.392 4.513 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.701 -5.045 7.801 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.014 -5.356 6.090 1.00 25.00 H new ATOM 798 N SER A 52 13.117 0.376 6.592 1.00 25.00 N ATOM 799 CA SER A 52 11.847 0.994 6.267 1.00 25.00 C ATOM 800 C SER A 52 10.777 0.524 7.245 1.00 25.00 C ATOM 801 O SER A 52 10.787 -0.643 7.639 1.00 25.00 O ATOM 802 CB SER A 52 11.476 0.540 4.870 1.00 25.00 C ATOM 803 OG SER A 52 11.471 -0.878 4.804 1.00 25.00 O ATOM 0 H SER A 52 13.190 -0.595 6.290 1.00 25.00 H new ATOM 0 HA SER A 52 11.921 2.080 6.326 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.493 0.928 4.602 1.00 25.00 H new ATOM 0 HB3 SER A 52 12.186 0.943 4.148 1.00 25.00 H new ATOM 0 HG SER A 52 11.229 -1.162 3.898 1.00 25.00 H new ATOM 809 N CYS A 53 9.832 1.392 7.585 1.00 25.00 N ATOM 810 CA CYS A 53 8.730 1.011 8.468 1.00 25.00 C ATOM 811 C CYS A 53 7.421 1.613 7.986 1.00 25.00 C ATOM 812 O CYS A 53 7.407 2.556 7.198 1.00 25.00 O ATOM 813 CB CYS A 53 8.993 1.450 9.913 1.00 25.00 C ATOM 814 SG CYS A 53 8.547 3.177 10.323 1.00 25.00 S ATOM 0 H CYS A 53 9.804 2.360 7.266 1.00 25.00 H new ATOM 0 HA CYS A 53 8.657 -0.076 8.443 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.442 0.786 10.579 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.052 1.309 10.127 1.00 25.00 H new ATOM 819 N ASP A 54 6.332 1.067 8.497 1.00 25.00 N ATOM 820 CA ASP A 54 4.983 1.541 8.191 1.00 25.00 C ATOM 821 C ASP A 54 4.428 2.194 9.442 1.00 25.00 C ATOM 822 O ASP A 54 4.935 1.951 10.537 1.00 25.00 O ATOM 823 CB ASP A 54 4.085 0.363 7.807 1.00 25.00 C ATOM 824 CG ASP A 54 4.397 -0.179 6.431 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.272 0.585 5.453 1.00 25.00 O ATOM 826 OD2 ASP A 54 4.745 -1.371 6.327 1.00 25.00 O ATOM 0 H ASP A 54 6.353 0.276 9.141 1.00 25.00 H new ATOM 0 HA ASP A 54 5.015 2.245 7.360 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.201 -0.433 8.542 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.042 0.679 7.842 1.00 25.00 H new ATOM 831 N LEU A 55 3.344 2.951 9.302 1.00 25.00 N ATOM 832 CA LEU A 55 2.680 3.589 10.450 1.00 25.00 C ATOM 833 C LEU A 55 2.264 2.554 11.478 1.00 25.00 C ATOM 834 O LEU A 55 2.180 2.828 12.661 1.00 25.00 O ATOM 835 CB LEU A 55 1.443 4.383 9.979 1.00 25.00 C ATOM 836 CG LEU A 55 0.006 3.852 10.181 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.971 5.025 10.149 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.380 2.849 9.078 1.00 25.00 C ATOM 0 H LEU A 55 2.900 3.142 8.404 1.00 25.00 H new ATOM 0 HA LEU A 55 3.391 4.273 10.914 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.490 5.357 10.466 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.568 4.555 8.910 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.038 3.341 11.143 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.987 4.656 10.291 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.724 5.726 10.947 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.900 5.531 9.186 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.396 2.494 9.249 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.325 3.338 8.106 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.308 2.004 9.098 1.00 25.00 H new ATOM 850 N ALA A 56 1.995 1.358 10.991 1.00 25.00 N ATOM 851 CA ALA A 56 1.513 0.276 11.813 1.00 25.00 C ATOM 852 C ALA A 56 2.630 -0.280 12.708 1.00 25.00 C ATOM 853 O ALA A 56 2.423 -0.526 13.888 1.00 25.00 O ATOM 854 CB ALA A 56 0.953 -0.780 10.893 1.00 25.00 C ATOM 0 H ALA A 56 2.107 1.113 10.007 1.00 25.00 H new ATOM 0 HA ALA A 56 0.733 0.628 12.488 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.578 -1.616 11.484 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.138 -0.356 10.306 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.737 -1.132 10.223 1.00 25.00 H new ATOM 860 N LEU A 57 3.828 -0.416 12.150 1.00 25.00 N ATOM 861 CA LEU A 57 4.997 -0.851 12.919 1.00 25.00 C ATOM 862 C LEU A 57 5.325 0.251 13.918 1.00 25.00 C ATOM 863 O LEU A 57 5.600 0.012 15.088 1.00 25.00 O ATOM 864 CB LEU A 57 6.179 -1.087 11.958 1.00 25.00 C ATOM 865 CG LEU A 57 7.477 -1.706 12.518 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.274 -2.305 11.357 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.363 -0.712 13.267 1.00 25.00 C ATOM 0 H LEU A 57 4.019 -0.232 11.165 1.00 25.00 H new ATOM 0 HA LEU A 57 4.799 -1.783 13.448 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.826 -1.731 11.152 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.437 -0.128 11.509 1.00 25.00 H new ATOM 0 HG LEU A 57 7.179 -2.464 13.243 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.195 -2.747 11.738 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.679 -3.074 10.866 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.517 -1.521 10.640 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.255 -1.222 13.630 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.654 0.095 12.594 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.812 -0.298 14.112 1.00 25.00 H new ATOM 879 N LEU A 58 5.266 1.474 13.431 1.00 25.00 N ATOM 880 CA LEU A 58 5.575 2.654 14.201 1.00 25.00 C ATOM 881 C LEU A 58 4.655 2.857 15.409 1.00 25.00 C ATOM 882 O LEU A 58 5.101 3.253 16.484 1.00 25.00 O ATOM 883 CB LEU A 58 5.500 3.808 13.213 1.00 25.00 C ATOM 884 CG LEU A 58 6.036 5.145 13.658 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.662 5.851 12.478 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.934 5.981 14.221 1.00 25.00 C ATOM 0 H LEU A 58 4.996 1.676 12.468 1.00 25.00 H new ATOM 0 HA LEU A 58 6.563 2.570 14.653 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.038 3.514 12.312 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.455 3.942 12.932 1.00 25.00 H new ATOM 0 HG LEU A 58 6.788 4.990 14.432 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.050 6.818 12.797 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.477 5.245 12.082 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.911 6.000 11.702 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.334 6.944 14.539 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.171 6.139 13.459 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.492 5.471 15.077 1.00 25.00 H new ATOM 898 N GLU A 59 3.386 2.529 15.241 1.00 25.00 N ATOM 899 CA GLU A 59 2.386 2.652 16.302 1.00 25.00 C ATOM 900 C GLU A 59 2.682 1.771 17.518 1.00 25.00 C ATOM 901 O GLU A 59 2.296 2.100 18.634 1.00 25.00 O ATOM 902 CB GLU A 59 1.013 2.307 15.711 1.00 25.00 C ATOM 903 CG GLU A 59 -0.181 2.561 16.635 1.00 25.00 C ATOM 904 CD GLU A 59 -0.398 1.457 17.637 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.254 0.290 17.390 1.00 25.00 O ATOM 906 OE2 GLU A 59 -0.779 1.890 18.799 1.00 25.00 O ATOM 0 H GLU A 59 3.013 2.168 14.363 1.00 25.00 H new ATOM 0 HA GLU A 59 2.407 3.678 16.668 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.874 2.885 14.798 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.013 1.255 15.426 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.029 3.501 17.166 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.081 2.678 16.032 1.00 25.00 H new ATOM 914 N THR A 60 3.403 0.681 17.325 1.00 25.00 N ATOM 915 CA THR A 60 3.716 -0.226 18.434 1.00 25.00 C ATOM 916 C THR A 60 4.562 0.445 19.519 1.00 25.00 C ATOM 917 O THR A 60 4.627 -0.025 20.653 1.00 25.00 O ATOM 918 CB THR A 60 4.425 -1.496 17.942 1.00 25.00 C ATOM 919 OG1 THR A 60 5.742 -1.174 17.488 1.00 25.00 O ATOM 920 CG2 THR A 60 3.645 -2.121 16.792 1.00 25.00 C ATOM 0 H THR A 60 3.784 0.397 16.422 1.00 25.00 H new ATOM 0 HA THR A 60 2.757 -0.501 18.874 1.00 25.00 H new ATOM 0 HB THR A 60 4.483 -2.203 18.770 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.685 -0.553 16.732 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.157 -3.021 16.451 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.642 -2.381 17.131 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.577 -1.409 15.969 1.00 25.00 H new ATOM 928 N TYR A 61 5.220 1.540 19.163 1.00 25.00 N ATOM 929 CA TYR A 61 6.043 2.286 20.107 1.00 25.00 C ATOM 930 C TYR A 61 5.265 3.301 20.951 1.00 25.00 C ATOM 931 O TYR A 61 5.865 3.979 21.783 1.00 25.00 O ATOM 932 CB TYR A 61 7.167 2.996 19.350 1.00 25.00 C ATOM 933 CG TYR A 61 8.342 2.085 19.103 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.423 2.057 20.007 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.381 1.230 17.979 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.515 1.184 19.806 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.482 0.356 17.772 1.00 25.00 C ATOM 938 CZ TYR A 61 10.529 0.337 18.698 1.00 25.00 C ATOM 939 OH TYR A 61 11.589 -0.506 18.534 1.00 25.00 O ATOM 0 H TYR A 61 5.200 1.934 18.222 1.00 25.00 H new ATOM 0 HA TYR A 61 6.444 1.556 20.810 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.787 3.364 18.397 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.495 3.865 19.920 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.416 2.712 20.865 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.566 1.241 17.270 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.336 1.172 20.508 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.510 -0.289 16.906 1.00 25.00 H new ATOM 0 HH TYR A 61 11.470 -1.025 17.711 1.00 25.00 H new ATOM 949 N CYS A 62 3.953 3.408 20.776 1.00 25.00 N ATOM 950 CA CYS A 62 3.164 4.341 21.590 1.00 25.00 C ATOM 951 C CYS A 62 3.263 3.977 23.074 1.00 25.00 C ATOM 952 O CYS A 62 3.400 2.812 23.434 1.00 25.00 O ATOM 953 CB CYS A 62 1.694 4.340 21.160 1.00 25.00 C ATOM 954 SG CYS A 62 1.401 4.915 19.455 1.00 25.00 S ATOM 0 H CYS A 62 3.416 2.874 20.093 1.00 25.00 H new ATOM 0 HA CYS A 62 3.573 5.340 21.437 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.300 3.329 21.261 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.128 4.972 21.845 1.00 25.00 H new ATOM 959 N ALA A 63 3.219 4.985 23.936 1.00 25.00 N ATOM 960 CA ALA A 63 3.377 4.767 25.372 1.00 25.00 C ATOM 961 C ALA A 63 2.103 4.194 25.991 1.00 25.00 C ATOM 962 O ALA A 63 2.129 3.612 27.073 1.00 25.00 O ATOM 963 CB ALA A 63 3.768 6.078 26.058 1.00 25.00 C ATOM 0 H ALA A 63 3.076 5.959 23.669 1.00 25.00 H new ATOM 0 HA ALA A 63 4.172 4.036 25.522 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.884 5.908 27.128 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.709 6.439 25.644 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.989 6.822 25.891 1.00 25.00 H new