USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 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 13 THR OG1 : rot -150:sc= -0.208 USER MOD Single : A 19 THR OG1 : rot 180:sc= -1.83 USER MOD Single : A 21 LYS NZ :NH3+ 158:sc= -0.286 (180deg=-1.33!) USER MOD Single : A 23 ASN : amide:sc= -9.57! C(o=-9.6!,f=-8.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 95:sc= 1.19 USER MOD Single : A 29 SER OG : rot 93:sc= 1.24 USER MOD Single : A 30 ASN : amide:sc= -0.185 K(o=-0.19,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -10.8! C(o=-11!,f=-28!) USER MOD Single : A 41 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.4) USER MOD Single : A 42 SER OG : rot 93:sc= 0.702 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.217 -1.485 -3.941 1.00 0.00 N ATOM 122 CA PRO A 8 -6.766 -1.855 -3.827 1.00 0.00 C ATOM 123 C PRO A 8 -6.289 -2.708 -5.007 1.00 0.00 C ATOM 124 O PRO A 8 -7.093 -3.326 -5.703 1.00 0.00 O ATOM 125 CB PRO A 8 -6.712 -2.630 -2.506 1.00 0.00 C ATOM 126 CG PRO A 8 -8.050 -3.277 -2.409 1.00 0.00 C ATOM 127 CD PRO A 8 -9.037 -2.266 -2.990 1.00 0.00 C ATOM 0 HA PRO A 8 -6.107 -0.987 -3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.911 -3.369 -2.510 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.528 -1.966 -1.661 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.074 -4.213 -2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.296 -3.515 -1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.869 -2.761 -3.491 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.464 -1.631 -2.214 1.00 0.00 H new ATOM 135 N LEU A 9 -4.969 -2.724 -5.234 1.00 0.00 N ATOM 136 CA LEU A 9 -4.386 -3.490 -6.346 1.00 0.00 C ATOM 137 C LEU A 9 -3.251 -4.395 -5.847 1.00 0.00 C ATOM 138 O LEU A 9 -2.253 -3.907 -5.320 1.00 0.00 O ATOM 139 CB LEU A 9 -3.826 -2.502 -7.387 1.00 0.00 C ATOM 140 CG LEU A 9 -3.685 -3.170 -8.764 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.206 -2.127 -9.779 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.676 -4.321 -8.697 1.00 0.00 C ATOM 0 H LEU A 9 -4.288 -2.219 -4.667 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.159 -4.117 -6.790 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.486 -1.638 -7.464 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.855 -2.133 -7.057 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.652 -3.570 -9.069 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.103 -2.593 -10.759 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.932 -1.316 -9.837 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.241 -1.729 -9.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.587 -4.784 -9.680 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.704 -3.936 -8.388 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.018 -5.063 -7.976 1.00 0.00 H new ATOM 154 N LEU A 10 -3.390 -5.706 -6.053 1.00 0.00 N ATOM 155 CA LEU A 10 -2.342 -6.652 -5.650 1.00 0.00 C ATOM 156 C LEU A 10 -1.354 -6.816 -6.798 1.00 0.00 C ATOM 157 O LEU A 10 -1.758 -6.973 -7.948 1.00 0.00 O ATOM 158 CB LEU A 10 -2.955 -8.007 -5.261 1.00 0.00 C ATOM 159 CG LEU A 10 -1.837 -9.040 -4.957 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.271 -9.959 -3.807 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.552 -9.900 -6.201 1.00 0.00 C ATOM 0 H LEU A 10 -4.206 -6.135 -6.490 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.819 -6.263 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.595 -7.886 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.587 -8.373 -6.070 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.935 -8.497 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.481 -10.681 -3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.459 -9.361 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.181 -10.488 -4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.766 -10.620 -5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.458 -10.432 -6.491 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.230 -9.258 -7.021 1.00 0.00 H new ATOM 173 N ILE A 11 -0.053 -6.764 -6.494 1.00 0.00 N ATOM 174 CA ILE A 11 0.971 -6.885 -7.536 1.00 0.00 C ATOM 175 C ILE A 11 1.698 -8.217 -7.436 1.00 0.00 C ATOM 176 O ILE A 11 2.051 -8.821 -8.448 1.00 0.00 O ATOM 177 CB ILE A 11 1.971 -5.729 -7.410 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.384 -5.566 -5.945 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.324 -4.433 -7.899 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.511 -4.535 -5.848 1.00 0.00 C ATOM 0 H ILE A 11 0.312 -6.641 -5.550 1.00 0.00 H new ATOM 0 HA ILE A 11 0.482 -6.840 -8.509 1.00 0.00 H new ATOM 0 HB ILE A 11 2.850 -5.948 -8.016 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.530 -5.245 -5.348 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.715 -6.522 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.037 -3.614 -7.808 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.030 -4.544 -8.943 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.443 -4.216 -7.295 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.807 -4.417 -4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.366 -4.875 -6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.163 -3.578 -6.237 1.00 0.00 H new ATOM 192 N GLY A 12 1.922 -8.667 -6.211 1.00 0.00 N ATOM 193 CA GLY A 12 2.610 -9.928 -5.998 1.00 0.00 C ATOM 194 C GLY A 12 2.848 -10.172 -4.520 1.00 0.00 C ATOM 195 O GLY A 12 2.117 -9.671 -3.666 1.00 0.00 O ATOM 0 H GLY A 12 1.640 -8.183 -5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.020 -10.744 -6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.563 -9.921 -6.528 1.00 0.00 H new ATOM 199 N THR A 13 3.883 -10.946 -4.226 1.00 0.00 N ATOM 200 CA THR A 13 4.230 -11.259 -2.849 1.00 0.00 C ATOM 201 C THR A 13 5.200 -10.223 -2.308 1.00 0.00 C ATOM 202 O THR A 13 5.797 -9.462 -3.070 1.00 0.00 O ATOM 203 CB THR A 13 4.864 -12.649 -2.765 1.00 0.00 C ATOM 204 OG1 THR A 13 6.223 -12.573 -3.162 1.00 0.00 O ATOM 205 CG2 THR A 13 4.116 -13.611 -3.687 1.00 0.00 C ATOM 0 H THR A 13 4.496 -11.368 -4.923 1.00 0.00 H new ATOM 0 HA THR A 13 3.320 -11.247 -2.250 1.00 0.00 H new ATOM 0 HB THR A 13 4.804 -13.013 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.495 -13.425 -3.564 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.569 -14.600 -3.626 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.072 -13.671 -3.381 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.173 -13.249 -4.714 1.00 0.00 H new ATOM 213 N CYS A 14 5.358 -10.201 -0.996 1.00 0.00 N ATOM 214 CA CYS A 14 6.269 -9.255 -0.373 1.00 0.00 C ATOM 215 C CYS A 14 7.712 -9.708 -0.566 1.00 0.00 C ATOM 216 O CYS A 14 8.636 -9.119 -0.006 1.00 0.00 O ATOM 217 CB CYS A 14 5.955 -9.145 1.114 1.00 0.00 C ATOM 218 SG CYS A 14 6.740 -7.670 1.803 1.00 0.00 S ATOM 0 H CYS A 14 4.873 -10.820 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 14 6.142 -8.279 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.876 -9.097 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.310 -10.034 1.636 1.00 0.00 H new ATOM 223 N ILE A 15 7.898 -10.757 -1.369 1.00 0.00 N ATOM 224 CA ILE A 15 9.234 -11.283 -1.639 1.00 0.00 C ATOM 225 C ILE A 15 9.810 -10.615 -2.876 1.00 0.00 C ATOM 226 O ILE A 15 10.985 -10.245 -2.912 1.00 0.00 O ATOM 227 CB ILE A 15 9.169 -12.795 -1.859 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.683 -13.474 -0.577 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.560 -13.320 -2.218 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.366 -14.944 -0.860 1.00 0.00 C ATOM 0 H ILE A 15 7.144 -11.256 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 15 9.874 -11.074 -0.782 1.00 0.00 H new ATOM 0 HB ILE A 15 8.478 -13.015 -2.673 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.446 -13.399 0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.795 -12.967 -0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.513 -14.398 -2.375 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.907 -12.836 -3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.252 -13.101 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.020 -15.424 0.055 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.587 -15.009 -1.620 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.264 -15.448 -1.217 1.00 0.00 H new ATOM 242 N GLU A 16 8.965 -10.462 -3.891 1.00 0.00 N ATOM 243 CA GLU A 16 9.377 -9.833 -5.138 1.00 0.00 C ATOM 244 C GLU A 16 9.187 -8.320 -5.058 1.00 0.00 C ATOM 245 O GLU A 16 9.687 -7.576 -5.901 1.00 0.00 O ATOM 246 CB GLU A 16 8.574 -10.414 -6.305 1.00 0.00 C ATOM 247 CG GLU A 16 7.103 -10.545 -5.909 1.00 0.00 C ATOM 248 CD GLU A 16 6.268 -10.920 -7.130 1.00 0.00 C ATOM 249 OE1 GLU A 16 6.436 -10.283 -8.156 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.475 -11.841 -7.020 1.00 0.00 O ATOM 0 H GLU A 16 7.991 -10.765 -3.873 1.00 0.00 H new ATOM 0 HA GLU A 16 10.435 -10.037 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.668 -9.770 -7.179 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.973 -11.389 -6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.992 -11.304 -5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.746 -9.605 -5.488 1.00 0.00 H new ATOM 257 N PHE A 17 8.463 -7.871 -4.029 1.00 0.00 N ATOM 258 CA PHE A 17 8.208 -6.445 -3.822 1.00 0.00 C ATOM 259 C PHE A 17 8.652 -6.008 -2.430 1.00 0.00 C ATOM 260 O PHE A 17 7.829 -5.883 -1.521 1.00 0.00 O ATOM 261 CB PHE A 17 6.715 -6.154 -3.987 1.00 0.00 C ATOM 262 CG PHE A 17 6.361 -6.241 -5.450 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.879 -5.297 -6.340 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.548 -7.274 -5.921 1.00 0.00 C ATOM 265 CE1 PHE A 17 6.582 -5.382 -7.701 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.253 -7.366 -7.281 1.00 0.00 C ATOM 267 CZ PHE A 17 5.770 -6.419 -8.176 1.00 0.00 C ATOM 0 H PHE A 17 8.042 -8.478 -3.325 1.00 0.00 H new ATOM 0 HA PHE A 17 8.779 -5.888 -4.565 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.126 -6.869 -3.413 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.479 -5.163 -3.600 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.510 -4.500 -5.974 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.147 -8.002 -5.232 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.978 -4.648 -8.387 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.626 -8.167 -7.645 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.543 -6.489 -9.229 1.00 0.00 H new ATOM 277 N PRO A 18 9.923 -5.754 -2.250 1.00 0.00 N ATOM 278 CA PRO A 18 10.459 -5.294 -0.939 1.00 0.00 C ATOM 279 C PRO A 18 9.623 -4.143 -0.388 1.00 0.00 C ATOM 280 O PRO A 18 8.840 -3.545 -1.112 1.00 0.00 O ATOM 281 CB PRO A 18 11.898 -4.868 -1.263 1.00 0.00 C ATOM 282 CG PRO A 18 12.273 -5.664 -2.475 1.00 0.00 C ATOM 283 CD PRO A 18 10.979 -5.881 -3.267 1.00 0.00 C ATOM 0 HA PRO A 18 10.428 -6.061 -0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.958 -3.798 -1.459 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.569 -5.077 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.011 -5.133 -3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.719 -6.617 -2.191 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.864 -5.140 -4.058 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.961 -6.861 -3.743 1.00 0.00 H new ATOM 291 N THR A 19 9.762 -3.863 0.897 1.00 0.00 N ATOM 292 CA THR A 19 8.968 -2.808 1.525 1.00 0.00 C ATOM 293 C THR A 19 8.956 -1.533 0.684 1.00 0.00 C ATOM 294 O THR A 19 7.895 -0.994 0.367 1.00 0.00 O ATOM 295 CB THR A 19 9.566 -2.482 2.895 1.00 0.00 C ATOM 296 OG1 THR A 19 10.962 -2.256 2.754 1.00 0.00 O ATOM 297 CG2 THR A 19 9.336 -3.646 3.858 1.00 0.00 C ATOM 0 H THR A 19 10.408 -4.342 1.524 1.00 0.00 H new ATOM 0 HA THR A 19 7.944 -3.169 1.619 1.00 0.00 H new ATOM 0 HB THR A 19 9.084 -1.590 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.349 -2.045 3.629 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.765 -3.404 4.830 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.266 -3.822 3.967 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.813 -4.544 3.464 1.00 0.00 H new ATOM 305 N GLU A 20 10.137 -1.060 0.342 1.00 0.00 N ATOM 306 CA GLU A 20 10.287 0.160 -0.452 1.00 0.00 C ATOM 307 C GLU A 20 9.598 0.033 -1.817 1.00 0.00 C ATOM 308 O GLU A 20 8.766 0.864 -2.174 1.00 0.00 O ATOM 309 CB GLU A 20 11.796 0.479 -0.637 1.00 0.00 C ATOM 310 CG GLU A 20 12.635 -0.759 -0.294 1.00 0.00 C ATOM 311 CD GLU A 20 12.768 -0.912 1.223 1.00 0.00 C ATOM 312 OE1 GLU A 20 12.307 -0.033 1.932 1.00 0.00 O ATOM 313 OE2 GLU A 20 13.329 -1.908 1.648 1.00 0.00 O ATOM 0 H GLU A 20 11.020 -1.501 0.601 1.00 0.00 H new ATOM 0 HA GLU A 20 9.804 0.977 0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.989 0.787 -1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.082 1.313 0.004 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.169 -1.650 -0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.624 -0.672 -0.745 1.00 0.00 H new ATOM 320 N LYS A 21 9.958 -0.993 -2.582 1.00 0.00 N ATOM 321 CA LYS A 21 9.374 -1.184 -3.905 1.00 0.00 C ATOM 322 C LYS A 21 7.868 -1.327 -3.802 1.00 0.00 C ATOM 323 O LYS A 21 7.117 -0.752 -4.585 1.00 0.00 O ATOM 324 CB LYS A 21 9.984 -2.455 -4.540 1.00 0.00 C ATOM 325 CG LYS A 21 10.568 -2.141 -5.924 1.00 0.00 C ATOM 326 CD LYS A 21 11.363 -3.345 -6.447 1.00 0.00 C ATOM 327 CE LYS A 21 10.422 -4.379 -7.052 1.00 0.00 C ATOM 328 NZ LYS A 21 9.642 -3.758 -8.159 1.00 0.00 N ATOM 0 H LYS A 21 10.644 -1.698 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 21 9.593 -0.317 -4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.765 -2.853 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.219 -3.227 -4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.765 -1.896 -6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.215 -1.266 -5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.083 -3.016 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.933 -3.794 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.992 -5.229 -7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.746 -4.762 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.295 -4.501 -8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.834 -3.236 -7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.252 -3.103 -8.688 1.00 0.00 H new ATOM 342 N CYS A 22 7.445 -2.119 -2.846 1.00 0.00 N ATOM 343 CA CYS A 22 6.039 -2.367 -2.644 1.00 0.00 C ATOM 344 C CYS A 22 5.240 -1.067 -2.630 1.00 0.00 C ATOM 345 O CYS A 22 4.404 -0.821 -3.504 1.00 0.00 O ATOM 346 CB CYS A 22 5.853 -3.105 -1.319 1.00 0.00 C ATOM 347 SG CYS A 22 4.180 -3.773 -1.216 1.00 0.00 S ATOM 0 H CYS A 22 8.059 -2.605 -2.193 1.00 0.00 H new ATOM 0 HA CYS A 22 5.669 -2.974 -3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.581 -3.912 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.034 -2.426 -0.486 1.00 0.00 H new ATOM 352 N ASN A 23 5.494 -0.241 -1.625 1.00 0.00 N ATOM 353 CA ASN A 23 4.789 1.023 -1.495 1.00 0.00 C ATOM 354 C ASN A 23 5.122 1.956 -2.653 1.00 0.00 C ATOM 355 O ASN A 23 4.228 2.533 -3.260 1.00 0.00 O ATOM 356 CB ASN A 23 5.173 1.682 -0.177 1.00 0.00 C ATOM 357 CG ASN A 23 6.642 2.054 -0.213 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.479 1.350 0.350 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.007 3.119 -0.855 1.00 0.00 N ATOM 0 H ASN A 23 6.180 -0.423 -0.892 1.00 0.00 H new ATOM 0 HA ASN A 23 3.717 0.827 -1.513 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.565 2.571 -0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.978 1.003 0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.993 3.377 -0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.308 3.699 -1.320 1.00 0.00 H new ATOM 366 N LYS A 24 6.403 2.089 -2.976 1.00 0.00 N ATOM 367 CA LYS A 24 6.804 2.957 -4.079 1.00 0.00 C ATOM 368 C LYS A 24 6.003 2.639 -5.307 1.00 0.00 C ATOM 369 O LYS A 24 5.649 3.538 -6.054 1.00 0.00 O ATOM 370 CB LYS A 24 8.292 2.781 -4.392 1.00 0.00 C ATOM 371 CG LYS A 24 9.137 3.532 -3.371 1.00 0.00 C ATOM 372 CD LYS A 24 10.620 3.298 -3.667 1.00 0.00 C ATOM 373 CE LYS A 24 11.472 4.037 -2.633 1.00 0.00 C ATOM 374 NZ LYS A 24 12.916 3.788 -2.906 1.00 0.00 N ATOM 0 H LYS A 24 7.171 1.616 -2.500 1.00 0.00 H new ATOM 0 HA LYS A 24 6.621 3.989 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.551 1.722 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.506 3.151 -5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.911 4.598 -3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.898 3.191 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.843 2.231 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.861 3.650 -4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.263 5.106 -2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.218 3.699 -1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.494 4.291 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.109 2.768 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.153 4.131 -3.858 1.00 0.00 H new ATOM 388 N THR A 25 5.732 1.364 -5.507 1.00 0.00 N ATOM 389 CA THR A 25 4.977 0.931 -6.667 1.00 0.00 C ATOM 390 C THR A 25 3.563 1.495 -6.623 1.00 0.00 C ATOM 391 O THR A 25 3.029 1.953 -7.632 1.00 0.00 O ATOM 392 CB THR A 25 4.928 -0.597 -6.737 1.00 0.00 C ATOM 393 OG1 THR A 25 6.246 -1.105 -6.886 1.00 0.00 O ATOM 394 CG2 THR A 25 4.076 -1.023 -7.933 1.00 0.00 C ATOM 0 H THR A 25 6.022 0.611 -4.883 1.00 0.00 H new ATOM 0 HA THR A 25 5.478 1.306 -7.559 1.00 0.00 H new ATOM 0 HB THR A 25 4.489 -0.992 -5.820 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.607 -1.342 -6.006 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.040 -2.111 -7.985 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.065 -0.631 -7.818 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.515 -0.631 -8.850 1.00 0.00 H new ATOM 402 N CYS A 26 2.963 1.453 -5.444 1.00 0.00 N ATOM 403 CA CYS A 26 1.608 1.969 -5.269 1.00 0.00 C ATOM 404 C CYS A 26 1.617 3.501 -5.319 1.00 0.00 C ATOM 405 O CYS A 26 0.672 4.129 -5.780 1.00 0.00 O ATOM 406 CB CYS A 26 1.065 1.481 -3.920 1.00 0.00 C ATOM 407 SG CYS A 26 -0.547 2.240 -3.538 1.00 0.00 S ATOM 0 H CYS A 26 3.386 1.071 -4.598 1.00 0.00 H new ATOM 0 HA CYS A 26 0.967 1.606 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.963 0.396 -3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.778 1.721 -3.131 1.00 0.00 H new ATOM 412 N ILE A 27 2.698 4.086 -4.827 1.00 0.00 N ATOM 413 CA ILE A 27 2.850 5.535 -4.787 1.00 0.00 C ATOM 414 C ILE A 27 2.937 6.111 -6.179 1.00 0.00 C ATOM 415 O ILE A 27 2.284 7.106 -6.501 1.00 0.00 O ATOM 416 CB ILE A 27 4.119 5.886 -4.002 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.059 5.203 -2.601 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.246 7.414 -3.891 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.814 6.211 -1.472 1.00 0.00 C ATOM 0 H ILE A 27 3.493 3.573 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 27 1.976 5.964 -4.297 1.00 0.00 H new ATOM 0 HB ILE A 27 5.004 5.517 -4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.265 4.456 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.994 4.675 -2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.148 7.665 -3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.305 7.848 -4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.375 7.815 -3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.780 5.687 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.622 6.943 -1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.865 6.721 -1.639 1.00 0.00 H new ATOM 431 N GLU A 28 3.760 5.484 -7.000 1.00 0.00 N ATOM 432 CA GLU A 28 3.937 5.941 -8.357 1.00 0.00 C ATOM 433 C GLU A 28 2.676 5.681 -9.166 1.00 0.00 C ATOM 434 O GLU A 28 2.353 6.419 -10.097 1.00 0.00 O ATOM 435 CB GLU A 28 5.137 5.252 -9.003 1.00 0.00 C ATOM 436 CG GLU A 28 4.910 3.745 -9.020 1.00 0.00 C ATOM 437 CD GLU A 28 6.106 3.038 -9.646 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.221 3.466 -9.395 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.890 2.080 -10.370 1.00 0.00 O ATOM 0 H GLU A 28 4.311 4.663 -6.749 1.00 0.00 H new ATOM 0 HA GLU A 28 4.127 7.014 -8.340 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.278 5.621 -10.019 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.046 5.487 -8.450 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.755 3.382 -8.004 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.006 3.513 -9.583 1.00 0.00 H new ATOM 446 N SER A 29 1.965 4.623 -8.794 1.00 0.00 N ATOM 447 CA SER A 29 0.735 4.264 -9.482 1.00 0.00 C ATOM 448 C SER A 29 -0.310 5.347 -9.265 1.00 0.00 C ATOM 449 O SER A 29 -1.442 5.234 -9.736 1.00 0.00 O ATOM 450 CB SER A 29 0.212 2.926 -8.956 1.00 0.00 C ATOM 451 OG SER A 29 1.113 1.892 -9.328 1.00 0.00 O ATOM 0 H SER A 29 2.219 4.003 -8.024 1.00 0.00 H new ATOM 0 HA SER A 29 0.939 4.170 -10.549 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.110 2.963 -7.871 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.779 2.724 -9.362 1.00 0.00 H new ATOM 0 HG SER A 29 1.762 1.749 -8.608 1.00 0.00 H new ATOM 457 N ASN A 30 0.091 6.396 -8.548 1.00 0.00 N ATOM 458 CA ASN A 30 -0.789 7.522 -8.260 1.00 0.00 C ATOM 459 C ASN A 30 -1.735 7.195 -7.108 1.00 0.00 C ATOM 460 O ASN A 30 -2.701 7.921 -6.869 1.00 0.00 O ATOM 461 CB ASN A 30 -1.602 7.898 -9.514 1.00 0.00 C ATOM 462 CG ASN A 30 -2.015 9.368 -9.462 1.00 0.00 C ATOM 463 OD1 ASN A 30 -1.946 9.996 -8.405 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.446 9.955 -10.545 1.00 0.00 N ATOM 0 H ASN A 30 1.028 6.487 -8.154 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.169 8.369 -7.968 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.008 7.712 -10.409 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.488 7.267 -9.583 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.726 10.935 -10.517 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.503 9.433 -11.420 1.00 0.00 H new ATOM 471 N PHE A 31 -1.462 6.100 -6.391 1.00 0.00 N ATOM 472 CA PHE A 31 -2.306 5.702 -5.275 1.00 0.00 C ATOM 473 C PHE A 31 -1.694 6.175 -3.951 1.00 0.00 C ATOM 474 O PHE A 31 -0.781 7.000 -3.940 1.00 0.00 O ATOM 475 CB PHE A 31 -2.454 4.181 -5.297 1.00 0.00 C ATOM 476 CG PHE A 31 -3.590 3.764 -6.213 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.675 4.281 -7.513 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.553 2.855 -5.764 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.720 3.889 -8.356 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.599 2.464 -6.606 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.683 2.981 -7.904 1.00 0.00 C ATOM 0 H PHE A 31 -0.669 5.483 -6.566 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.290 6.163 -5.366 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.523 3.725 -5.634 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.641 3.815 -4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.933 4.983 -7.864 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.489 2.453 -4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.783 4.288 -9.358 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.342 1.763 -6.255 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.490 2.679 -8.555 1.00 0.00 H new ATOM 491 N ALA A 32 -2.225 5.667 -2.844 1.00 0.00 N ATOM 492 CA ALA A 32 -1.748 6.065 -1.517 1.00 0.00 C ATOM 493 C ALA A 32 -0.410 5.423 -1.158 1.00 0.00 C ATOM 494 O ALA A 32 0.544 6.108 -0.788 1.00 0.00 O ATOM 495 CB ALA A 32 -2.789 5.691 -0.463 1.00 0.00 C ATOM 0 H ALA A 32 -2.981 4.983 -2.835 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.598 7.144 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.432 5.988 0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.726 6.204 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.953 4.614 -0.480 1.00 0.00 H new ATOM 501 N GLY A 33 -0.360 4.102 -1.250 1.00 0.00 N ATOM 502 CA GLY A 33 0.842 3.354 -0.917 1.00 0.00 C ATOM 503 C GLY A 33 0.518 1.875 -0.793 1.00 0.00 C ATOM 504 O GLY A 33 -0.631 1.468 -0.957 1.00 0.00 O ATOM 0 H GLY A 33 -1.143 3.524 -1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.599 3.505 -1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.261 3.722 0.019 1.00 0.00 H new ATOM 508 N GLY A 34 1.535 1.063 -0.512 1.00 0.00 N ATOM 509 CA GLY A 34 1.337 -0.378 -0.384 1.00 0.00 C ATOM 510 C GLY A 34 2.098 -0.943 0.802 1.00 0.00 C ATOM 511 O GLY A 34 3.022 -0.319 1.324 1.00 0.00 O ATOM 0 H GLY A 34 2.496 1.375 -0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.274 -0.591 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.665 -0.874 -1.298 1.00 0.00 H new ATOM 515 N LYS A 35 1.681 -2.129 1.231 1.00 0.00 N ATOM 516 CA LYS A 35 2.297 -2.791 2.374 1.00 0.00 C ATOM 517 C LYS A 35 2.136 -4.306 2.274 1.00 0.00 C ATOM 518 O LYS A 35 1.394 -4.813 1.427 1.00 0.00 O ATOM 519 CB LYS A 35 1.628 -2.291 3.652 1.00 0.00 C ATOM 520 CG LYS A 35 0.124 -2.180 3.396 1.00 0.00 C ATOM 521 CD LYS A 35 -0.630 -2.017 4.713 1.00 0.00 C ATOM 522 CE LYS A 35 -0.353 -0.632 5.306 1.00 0.00 C ATOM 523 NZ LYS A 35 -1.271 -0.392 6.453 1.00 0.00 N ATOM 0 H LYS A 35 0.917 -2.652 0.803 1.00 0.00 H new ATOM 0 HA LYS A 35 3.362 -2.559 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.823 -2.977 4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.036 -1.322 3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.079 -1.329 2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.229 -3.070 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.700 -2.144 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.322 -2.791 5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.684 -0.566 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.495 0.136 4.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.084 0.548 6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.257 -0.438 6.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.115 -1.118 7.181 1.00 0.00 H new ATOM 537 N CYS A 36 2.834 -5.020 3.157 1.00 0.00 N ATOM 538 CA CYS A 36 2.778 -6.481 3.197 1.00 0.00 C ATOM 539 C CYS A 36 1.932 -6.937 4.387 1.00 0.00 C ATOM 540 O CYS A 36 2.270 -6.661 5.537 1.00 0.00 O ATOM 541 CB CYS A 36 4.197 -7.036 3.328 1.00 0.00 C ATOM 542 SG CYS A 36 5.222 -6.353 2.000 1.00 0.00 S ATOM 0 H CYS A 36 3.449 -4.607 3.858 1.00 0.00 H new ATOM 0 HA CYS A 36 2.324 -6.852 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.616 -6.774 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.182 -8.124 3.271 1.00 0.00 H new ATOM 547 N VAL A 37 0.826 -7.628 4.104 1.00 0.00 N ATOM 548 CA VAL A 37 -0.072 -8.108 5.161 1.00 0.00 C ATOM 549 C VAL A 37 -0.578 -9.517 4.856 1.00 0.00 C ATOM 550 O VAL A 37 -0.204 -10.118 3.850 1.00 0.00 O ATOM 551 CB VAL A 37 -1.258 -7.150 5.313 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.744 -5.713 5.405 1.00 0.00 C ATOM 553 CG2 VAL A 37 -2.187 -7.278 4.102 1.00 0.00 C ATOM 0 H VAL A 37 0.530 -7.868 3.158 1.00 0.00 H new ATOM 0 HA VAL A 37 0.489 -8.142 6.095 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.808 -7.402 6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.587 -5.031 5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.086 -5.616 6.269 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.191 -5.466 4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.029 -6.595 4.215 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.637 -7.030 3.194 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.557 -8.301 4.034 1.00 0.00 H new ATOM 563 N HIS A 38 -1.431 -10.041 5.742 1.00 0.00 N ATOM 564 CA HIS A 38 -1.995 -11.387 5.573 1.00 0.00 C ATOM 565 C HIS A 38 -3.500 -11.318 5.339 1.00 0.00 C ATOM 566 O HIS A 38 -4.180 -10.427 5.850 1.00 0.00 O ATOM 567 CB HIS A 38 -1.719 -12.230 6.817 1.00 0.00 C ATOM 568 CG HIS A 38 -0.240 -12.452 6.951 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.419 -13.472 6.284 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.720 -11.795 7.675 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.720 -13.401 6.620 1.00 0.00 C ATOM 572 NE2 HIS A 38 1.957 -12.396 7.466 1.00 0.00 N ATOM 0 H HIS A 38 -1.746 -9.556 6.582 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.522 -11.846 4.705 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.104 -11.727 7.704 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.236 -13.187 6.744 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.543 -10.940 8.311 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.479 -14.074 6.251 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.853 -12.127 7.872 1.00 0.00 H new ATOM 580 N ILE A 39 -4.013 -12.268 4.557 1.00 0.00 N ATOM 581 CA ILE A 39 -5.445 -12.326 4.241 1.00 0.00 C ATOM 582 C ILE A 39 -6.031 -13.679 4.626 1.00 0.00 C ATOM 583 O ILE A 39 -5.518 -14.725 4.228 1.00 0.00 O ATOM 584 CB ILE A 39 -5.645 -12.099 2.744 1.00 0.00 C ATOM 585 CG1 ILE A 39 -5.151 -10.700 2.377 1.00 0.00 C ATOM 586 CG2 ILE A 39 -7.129 -12.225 2.397 1.00 0.00 C ATOM 587 CD1 ILE A 39 -5.086 -10.567 0.855 1.00 0.00 C ATOM 0 H ILE A 39 -3.459 -13.010 4.129 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.956 -11.549 4.810 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.082 -12.846 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.821 -9.946 2.791 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.167 -10.525 2.811 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.268 -12.062 1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.481 -13.222 2.661 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.697 -11.480 2.954 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.734 -9.570 0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.399 -11.312 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.079 -10.724 0.433 1.00 0.00 H new ATOM 599 N GLY A 40 -7.116 -13.653 5.394 1.00 0.00 N ATOM 600 CA GLY A 40 -7.770 -14.886 5.813 1.00 0.00 C ATOM 601 C GLY A 40 -6.901 -15.659 6.791 1.00 0.00 C ATOM 602 O GLY A 40 -7.051 -16.872 6.942 1.00 0.00 O ATOM 0 H GLY A 40 -7.557 -12.799 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.728 -14.654 6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.980 -15.505 4.941 1.00 0.00 H new ATOM 606 N GLN A 41 -5.983 -14.956 7.435 1.00 0.00 N ATOM 607 CA GLN A 41 -5.079 -15.584 8.384 1.00 0.00 C ATOM 608 C GLN A 41 -4.300 -16.694 7.696 1.00 0.00 C ATOM 609 O GLN A 41 -3.924 -17.689 8.317 1.00 0.00 O ATOM 610 CB GLN A 41 -5.857 -16.152 9.577 1.00 0.00 C ATOM 611 CG GLN A 41 -6.558 -15.015 10.327 1.00 0.00 C ATOM 612 CD GLN A 41 -5.528 -14.079 10.949 1.00 0.00 C ATOM 613 OE1 GLN A 41 -4.596 -14.532 11.614 1.00 0.00 O ATOM 614 NE2 GLN A 41 -5.643 -12.790 10.776 1.00 0.00 N ATOM 0 H GLN A 41 -5.845 -13.952 7.318 1.00 0.00 H new ATOM 0 HA GLN A 41 -4.383 -14.831 8.753 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -6.592 -16.879 9.231 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -5.179 -16.679 10.248 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -7.198 -14.459 9.642 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.203 -15.426 11.104 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.416 -12.416 10.225 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.960 -12.157 11.192 1.00 0.00 H new ATOM 623 N SER A 42 -4.060 -16.506 6.403 1.00 0.00 N ATOM 624 CA SER A 42 -3.322 -17.483 5.617 1.00 0.00 C ATOM 625 C SER A 42 -1.851 -17.462 5.988 1.00 0.00 C ATOM 626 O SER A 42 -1.083 -18.335 5.585 1.00 0.00 O ATOM 627 CB SER A 42 -3.458 -17.154 4.136 1.00 0.00 C ATOM 628 OG SER A 42 -4.789 -17.420 3.711 1.00 0.00 O ATOM 0 H SER A 42 -4.366 -15.686 5.879 1.00 0.00 H new ATOM 0 HA SER A 42 -3.731 -18.472 5.823 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.212 -16.107 3.961 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.754 -17.749 3.554 1.00 0.00 H new ATOM 0 HG SER A 42 -5.326 -16.603 3.785 1.00 0.00 H new ATOM 634 N LEU A 43 -1.465 -16.456 6.750 1.00 0.00 N ATOM 635 CA LEU A 43 -0.085 -16.324 7.163 1.00 0.00 C ATOM 636 C LEU A 43 0.806 -16.119 5.929 1.00 0.00 C ATOM 637 O LEU A 43 1.975 -16.498 5.914 1.00 0.00 O ATOM 638 CB LEU A 43 0.324 -17.590 7.943 1.00 0.00 C ATOM 639 CG LEU A 43 1.264 -17.236 9.100 1.00 0.00 C ATOM 640 CD1 LEU A 43 1.620 -18.506 9.878 1.00 0.00 C ATOM 641 CD2 LEU A 43 2.539 -16.607 8.544 1.00 0.00 C ATOM 0 H LEU A 43 -2.086 -15.723 7.093 1.00 0.00 H new ATOM 0 HA LEU A 43 0.036 -15.457 7.812 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.565 -18.087 8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.816 -18.294 7.271 1.00 0.00 H new ATOM 0 HG LEU A 43 0.769 -16.529 9.766 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.289 -18.253 10.701 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.710 -18.956 10.275 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.115 -19.214 9.213 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.209 -16.355 9.366 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.033 -17.314 7.878 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.287 -15.702 7.991 1.00 0.00 H new ATOM 653 N ASP A 44 0.236 -15.512 4.889 1.00 0.00 N ATOM 654 CA ASP A 44 0.974 -15.242 3.649 1.00 0.00 C ATOM 655 C ASP A 44 1.192 -13.742 3.497 1.00 0.00 C ATOM 656 O ASP A 44 0.290 -12.952 3.766 1.00 0.00 O ATOM 657 CB ASP A 44 0.190 -15.768 2.445 1.00 0.00 C ATOM 658 CG ASP A 44 1.010 -15.591 1.171 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.058 -14.970 1.246 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.577 -16.077 0.138 1.00 0.00 O ATOM 0 H ASP A 44 -0.734 -15.197 4.877 1.00 0.00 H new ATOM 0 HA ASP A 44 1.939 -15.747 3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -0.050 -16.821 2.589 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.756 -15.234 2.355 1.00 0.00 H new ATOM 665 N PHE A 45 2.382 -13.343 3.060 1.00 0.00 N ATOM 666 CA PHE A 45 2.680 -11.927 2.876 1.00 0.00 C ATOM 667 C PHE A 45 2.384 -11.518 1.439 1.00 0.00 C ATOM 668 O PHE A 45 3.006 -12.017 0.499 1.00 0.00 O ATOM 669 CB PHE A 45 4.152 -11.655 3.202 1.00 0.00 C ATOM 670 CG PHE A 45 4.361 -11.653 4.699 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.873 -10.587 5.467 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.045 -12.705 5.318 1.00 0.00 C ATOM 673 CE1 PHE A 45 4.070 -10.574 6.851 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.246 -12.691 6.702 1.00 0.00 C ATOM 675 CZ PHE A 45 4.758 -11.626 7.471 1.00 0.00 C ATOM 0 H PHE A 45 3.150 -13.974 2.828 1.00 0.00 H new ATOM 0 HA PHE A 45 2.054 -11.342 3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.781 -12.416 2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.454 -10.695 2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.345 -9.775 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.418 -13.528 4.727 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.692 -9.753 7.442 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.778 -13.501 7.178 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.912 -11.616 8.540 1.00 0.00 H new ATOM 685 N VAL A 46 1.432 -10.601 1.277 1.00 0.00 N ATOM 686 CA VAL A 46 1.043 -10.117 -0.045 1.00 0.00 C ATOM 687 C VAL A 46 1.170 -8.607 -0.104 1.00 0.00 C ATOM 688 O VAL A 46 0.787 -7.900 0.829 1.00 0.00 O ATOM 689 CB VAL A 46 -0.397 -10.529 -0.356 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.513 -12.052 -0.280 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.348 -9.890 0.659 1.00 0.00 C ATOM 0 H VAL A 46 0.915 -10.178 2.048 1.00 0.00 H new ATOM 0 HA VAL A 46 1.706 -10.560 -0.788 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.664 -10.191 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.538 -12.350 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.161 -12.505 -1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.245 -12.388 0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.373 -10.186 0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.086 -10.224 1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.263 -8.805 0.604 1.00 0.00 H new ATOM 701 N CYS A 47 1.718 -8.123 -1.209 1.00 0.00 N ATOM 702 CA CYS A 47 1.907 -6.692 -1.405 1.00 0.00 C ATOM 703 C CYS A 47 0.725 -6.129 -2.175 1.00 0.00 C ATOM 704 O CYS A 47 0.420 -6.583 -3.278 1.00 0.00 O ATOM 705 CB CYS A 47 3.217 -6.458 -2.183 1.00 0.00 C ATOM 706 SG CYS A 47 4.477 -5.766 -1.086 1.00 0.00 S ATOM 0 H CYS A 47 2.040 -8.701 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 47 1.971 -6.187 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.570 -7.398 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.037 -5.779 -3.017 1.00 0.00 H new ATOM 711 N VAL A 48 0.053 -5.144 -1.586 1.00 0.00 N ATOM 712 CA VAL A 48 -1.108 -4.542 -2.236 1.00 0.00 C ATOM 713 C VAL A 48 -1.074 -3.025 -2.134 1.00 0.00 C ATOM 714 O VAL A 48 -0.503 -2.473 -1.204 1.00 0.00 O ATOM 715 CB VAL A 48 -2.385 -5.104 -1.602 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.609 -4.479 -0.223 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.584 -4.802 -2.498 1.00 0.00 C ATOM 0 H VAL A 48 0.287 -4.750 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.090 -4.792 -3.297 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.276 -6.183 -1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.519 -4.886 0.217 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.760 -4.707 0.422 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.707 -3.398 -0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.489 -5.204 -2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.686 -3.723 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.434 -5.263 -3.474 1.00 0.00 H new ATOM 727 N CYS A 49 -1.700 -2.369 -3.111 1.00 0.00 N ATOM 728 CA CYS A 49 -1.750 -0.901 -3.147 1.00 0.00 C ATOM 729 C CYS A 49 -3.062 -0.431 -2.524 1.00 0.00 C ATOM 730 O CYS A 49 -3.975 -1.236 -2.338 1.00 0.00 O ATOM 731 CB CYS A 49 -1.655 -0.419 -4.600 1.00 0.00 C ATOM 732 SG CYS A 49 -1.946 1.349 -4.710 1.00 0.00 S ATOM 0 H CYS A 49 -2.179 -2.826 -3.887 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.914 -0.488 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.670 -0.655 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.384 -0.950 -5.212 1.00 0.00 H new ATOM 737 N PHE A 50 -3.152 0.859 -2.172 1.00 0.00 N ATOM 738 CA PHE A 50 -4.374 1.384 -1.532 1.00 0.00 C ATOM 739 C PHE A 50 -4.857 2.666 -2.219 1.00 0.00 C ATOM 740 O PHE A 50 -4.054 3.545 -2.518 1.00 0.00 O ATOM 741 CB PHE A 50 -4.088 1.692 -0.054 1.00 0.00 C ATOM 742 CG PHE A 50 -4.161 0.420 0.751 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.403 -0.055 1.182 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.993 -0.284 1.055 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.477 -1.240 1.924 1.00 0.00 C ATOM 746 CE2 PHE A 50 -3.063 -1.466 1.794 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.305 -1.947 2.231 1.00 0.00 C ATOM 0 H PHE A 50 -2.413 1.548 -2.314 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.152 0.626 -1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.101 2.144 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.811 2.415 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.304 0.491 0.943 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.036 0.086 0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.435 -1.609 2.259 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.160 -2.010 2.029 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.360 -2.861 2.804 1.00 0.00 H new ATOM 757 N PRO A 51 -6.142 2.806 -2.459 1.00 0.00 N ATOM 758 CA PRO A 51 -6.691 4.024 -3.121 1.00 0.00 C ATOM 759 C PRO A 51 -6.626 5.254 -2.214 1.00 0.00 C ATOM 760 O PRO A 51 -6.594 5.136 -0.989 1.00 0.00 O ATOM 761 CB PRO A 51 -8.143 3.640 -3.441 1.00 0.00 C ATOM 762 CG PRO A 51 -8.501 2.615 -2.418 1.00 0.00 C ATOM 763 CD PRO A 51 -7.216 1.840 -2.133 1.00 0.00 C ATOM 0 HA PRO A 51 -6.120 4.305 -4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.803 4.505 -3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.233 3.239 -4.451 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.883 3.085 -1.512 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.283 1.952 -2.787 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.164 1.520 -1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.146 0.942 -2.746 1.00 0.00 H new