USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -163:sc= -0.737 (180deg=-1.48) USER MOD Set 1.2: A 46 CYS SG : rot 56:sc= -0.846 USER MOD Set 2.1: A 26 CYS SG : rot 80:sc= -4.44! USER MOD Set 2.2: A 30 ASN : amide:sc= -2.91 K(o=-7.3,f=-4.6) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0196 USER MOD Single : A 14 GLN : amide:sc= -0.0089 K(o=-0.0089,f=-0.85) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.18! K(o=-2.2!,f=-0.87) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -168:sc= 0.458 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.244) USER MOD Single : A 48 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0464) USER MOD Single : A 49 HIS : no HE2:sc= -0.0585 X(o=-0.059,f=-0.07) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.606 -2.060 -3.027 1.00 0.00 N ATOM 128 CA THR A 12 8.832 -2.278 -4.450 1.00 0.00 C ATOM 129 C THR A 12 7.687 -1.709 -5.281 1.00 0.00 C ATOM 130 O THR A 12 6.595 -1.468 -4.768 1.00 0.00 O ATOM 131 CB THR A 12 8.989 -3.776 -4.771 1.00 0.00 C ATOM 132 OG1 THR A 12 7.721 -4.434 -4.672 1.00 0.00 O ATOM 133 CG2 THR A 12 9.982 -4.432 -3.823 1.00 0.00 C ATOM 0 HA THR A 12 9.756 -1.761 -4.707 1.00 0.00 H new ATOM 0 HB THR A 12 9.367 -3.869 -5.789 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.829 -5.386 -4.879 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.076 -5.490 -4.069 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.954 -3.948 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.628 -4.329 -2.797 1.00 0.00 H new ATOM 141 N ALA A 13 7.945 -1.497 -6.568 1.00 0.00 N ATOM 142 CA ALA A 13 6.935 -0.959 -7.470 1.00 0.00 C ATOM 143 C ALA A 13 5.689 -1.838 -7.487 1.00 0.00 C ATOM 144 O ALA A 13 4.566 -1.336 -7.519 1.00 0.00 O ATOM 145 CB ALA A 13 7.503 -0.819 -8.875 1.00 0.00 C ATOM 0 H ALA A 13 8.845 -1.690 -7.008 1.00 0.00 H new ATOM 0 HA ALA A 13 6.647 0.027 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.738 -0.416 -9.538 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.359 -0.144 -8.856 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.820 -1.797 -9.238 1.00 0.00 H new ATOM 151 N GLN A 14 5.896 -3.151 -7.466 1.00 0.00 N ATOM 152 CA GLN A 14 4.789 -4.099 -7.480 1.00 0.00 C ATOM 153 C GLN A 14 3.869 -3.880 -6.283 1.00 0.00 C ATOM 154 O GLN A 14 2.649 -3.816 -6.430 1.00 0.00 O ATOM 155 CB GLN A 14 5.318 -5.534 -7.476 1.00 0.00 C ATOM 156 CG GLN A 14 5.880 -5.979 -8.816 1.00 0.00 C ATOM 157 CD GLN A 14 6.833 -7.151 -8.689 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.885 -7.815 -7.653 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.594 -7.414 -9.745 1.00 0.00 N ATOM 0 H GLN A 14 6.820 -3.582 -7.439 1.00 0.00 H new ATOM 0 HA GLN A 14 4.214 -3.934 -8.391 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.096 -5.624 -6.718 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.512 -6.209 -7.187 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.058 -6.254 -9.477 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.399 -5.143 -9.284 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.519 -6.838 -10.584 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.254 -8.192 -9.717 1.00 0.00 H new ATOM 168 N GLU A 15 4.464 -3.765 -5.100 1.00 0.00 N ATOM 169 CA GLU A 15 3.697 -3.554 -3.878 1.00 0.00 C ATOM 170 C GLU A 15 2.841 -2.295 -3.982 1.00 0.00 C ATOM 171 O GLU A 15 1.672 -2.294 -3.599 1.00 0.00 O ATOM 172 CB GLU A 15 4.634 -3.449 -2.673 1.00 0.00 C ATOM 173 CG GLU A 15 4.919 -4.783 -2.004 1.00 0.00 C ATOM 174 CD GLU A 15 5.605 -5.766 -2.933 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.056 -6.035 -4.022 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.690 -6.266 -2.571 1.00 0.00 O ATOM 0 H GLU A 15 5.473 -3.814 -4.962 1.00 0.00 H new ATOM 0 HA GLU A 15 3.037 -4.410 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.576 -3.005 -2.994 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.195 -2.771 -1.941 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.546 -4.619 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.983 -5.215 -1.650 1.00 0.00 H new ATOM 183 N GLU A 16 3.434 -1.226 -4.504 1.00 0.00 N ATOM 184 CA GLU A 16 2.727 0.040 -4.657 1.00 0.00 C ATOM 185 C GLU A 16 1.477 -0.136 -5.515 1.00 0.00 C ATOM 186 O GLU A 16 0.369 0.192 -5.091 1.00 0.00 O ATOM 187 CB GLU A 16 3.646 1.091 -5.285 1.00 0.00 C ATOM 188 CG GLU A 16 4.809 1.492 -4.393 1.00 0.00 C ATOM 189 CD GLU A 16 5.621 2.634 -4.973 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.033 2.533 -6.148 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.845 3.628 -4.251 1.00 0.00 O ATOM 0 H GLU A 16 4.401 -1.211 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 16 2.423 0.379 -3.667 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.037 0.704 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.060 1.978 -5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.428 1.782 -3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.459 0.630 -4.240 1.00 0.00 H new ATOM 198 N MET A 17 1.665 -0.655 -6.724 1.00 0.00 N ATOM 199 CA MET A 17 0.553 -0.875 -7.642 1.00 0.00 C ATOM 200 C MET A 17 -0.465 -1.840 -7.041 1.00 0.00 C ATOM 201 O MET A 17 -1.668 -1.584 -7.068 1.00 0.00 O ATOM 202 CB MET A 17 1.065 -1.421 -8.976 1.00 0.00 C ATOM 203 CG MET A 17 2.000 -0.468 -9.703 1.00 0.00 C ATOM 204 SD MET A 17 3.015 -1.300 -10.940 1.00 0.00 S ATOM 205 CE MET A 17 2.537 -0.415 -12.422 1.00 0.00 C ATOM 0 H MET A 17 2.576 -0.931 -7.091 1.00 0.00 H new ATOM 0 HA MET A 17 0.062 0.083 -7.815 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.585 -2.362 -8.799 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.214 -1.643 -9.619 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.413 0.313 -10.186 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.648 0.023 -8.977 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.082 -0.816 -13.277 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.466 -0.533 -12.587 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.772 0.643 -12.306 1.00 0.00 H new ATOM 215 N ALA A 18 0.027 -2.950 -6.501 1.00 0.00 N ATOM 216 CA ALA A 18 -0.840 -3.952 -5.893 1.00 0.00 C ATOM 217 C ALA A 18 -1.653 -3.354 -4.750 1.00 0.00 C ATOM 218 O ALA A 18 -2.835 -3.659 -4.589 1.00 0.00 O ATOM 219 CB ALA A 18 -0.016 -5.132 -5.397 1.00 0.00 C ATOM 0 H ALA A 18 1.021 -3.178 -6.472 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.537 -4.304 -6.654 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.676 -5.872 -4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.515 -5.583 -6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.704 -4.787 -4.655 1.00 0.00 H new ATOM 225 N LEU A 19 -1.012 -2.502 -3.957 1.00 0.00 N ATOM 226 CA LEU A 19 -1.676 -1.861 -2.827 1.00 0.00 C ATOM 227 C LEU A 19 -2.858 -1.019 -3.296 1.00 0.00 C ATOM 228 O LEU A 19 -3.911 -0.999 -2.659 1.00 0.00 O ATOM 229 CB LEU A 19 -0.685 -0.986 -2.058 1.00 0.00 C ATOM 230 CG LEU A 19 -1.184 -0.414 -0.730 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.623 -1.533 0.201 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.104 0.435 -0.075 1.00 0.00 C ATOM 0 H LEU A 19 -0.034 -2.239 -4.076 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.050 -2.643 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.212 -1.573 -1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.390 -0.156 -2.700 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.046 0.223 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.975 -1.107 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.429 -2.099 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.780 -2.196 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.477 0.834 0.869 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.777 -0.179 0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.162 1.259 -0.737 1.00 0.00 H new ATOM 244 N LEU A 20 -2.677 -0.327 -4.416 1.00 0.00 N ATOM 245 CA LEU A 20 -3.729 0.516 -4.973 1.00 0.00 C ATOM 246 C LEU A 20 -4.825 -0.332 -5.612 1.00 0.00 C ATOM 247 O LEU A 20 -6.006 -0.164 -5.312 1.00 0.00 O ATOM 248 CB LEU A 20 -3.145 1.479 -6.008 1.00 0.00 C ATOM 249 CG LEU A 20 -2.330 2.647 -5.452 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.573 3.348 -6.569 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.235 3.629 -4.722 1.00 0.00 C ATOM 0 H LEU A 20 -1.812 -0.333 -4.956 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.168 1.092 -4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.510 0.910 -6.687 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.965 1.884 -6.602 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.605 2.253 -4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.998 4.177 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.896 2.641 -7.049 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.281 3.729 -7.305 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.638 4.454 -4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.983 4.017 -5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.733 3.120 -3.896 1.00 0.00 H new ATOM 263 N GLU A 21 -4.423 -1.244 -6.492 1.00 0.00 N ATOM 264 CA GLU A 21 -5.371 -2.119 -7.171 1.00 0.00 C ATOM 265 C GLU A 21 -6.257 -2.847 -6.165 1.00 0.00 C ATOM 266 O GLU A 21 -7.483 -2.826 -6.271 1.00 0.00 O ATOM 267 CB GLU A 21 -4.628 -3.134 -8.042 1.00 0.00 C ATOM 268 CG GLU A 21 -3.799 -2.498 -9.146 1.00 0.00 C ATOM 269 CD GLU A 21 -4.615 -2.197 -10.388 1.00 0.00 C ATOM 270 OE1 GLU A 21 -5.833 -1.955 -10.254 1.00 0.00 O ATOM 271 OE2 GLU A 21 -4.036 -2.204 -11.495 1.00 0.00 O ATOM 0 H GLU A 21 -3.448 -1.396 -6.751 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.006 -1.501 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.975 -3.734 -7.409 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.352 -3.815 -8.489 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.354 -1.574 -8.775 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.977 -3.165 -9.408 1.00 0.00 H new ATOM 278 N ALA A 22 -5.626 -3.492 -5.189 1.00 0.00 N ATOM 279 CA ALA A 22 -6.356 -4.226 -4.162 1.00 0.00 C ATOM 280 C ALA A 22 -7.362 -3.326 -3.453 1.00 0.00 C ATOM 281 O ALA A 22 -8.547 -3.647 -3.371 1.00 0.00 O ATOM 282 CB ALA A 22 -5.387 -4.832 -3.157 1.00 0.00 C ATOM 0 H ALA A 22 -4.611 -3.521 -5.088 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.908 -5.030 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.946 -5.377 -2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.711 -5.516 -3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.810 -4.038 -2.684 1.00 0.00 H new ATOM 288 N VAL A 23 -6.881 -2.197 -2.942 1.00 0.00 N ATOM 289 CA VAL A 23 -7.739 -1.249 -2.241 1.00 0.00 C ATOM 290 C VAL A 23 -8.951 -0.875 -3.086 1.00 0.00 C ATOM 291 O VAL A 23 -10.078 -0.844 -2.592 1.00 0.00 O ATOM 292 CB VAL A 23 -6.971 0.033 -1.868 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.915 1.067 -1.273 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.839 -0.285 -0.903 1.00 0.00 C ATOM 0 H VAL A 23 -5.902 -1.917 -3.000 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.075 -1.741 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.537 0.452 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.355 1.966 -1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.687 1.317 -2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.381 0.660 -0.375 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.307 0.633 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.248 -0.729 0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.149 -0.987 -1.371 1.00 0.00 H new ATOM 304 N MET A 24 -8.712 -0.593 -4.362 1.00 0.00 N ATOM 305 CA MET A 24 -9.785 -0.222 -5.277 1.00 0.00 C ATOM 306 C MET A 24 -10.716 -1.404 -5.529 1.00 0.00 C ATOM 307 O MET A 24 -11.931 -1.236 -5.643 1.00 0.00 O ATOM 308 CB MET A 24 -9.206 0.277 -6.602 1.00 0.00 C ATOM 309 CG MET A 24 -8.249 1.448 -6.443 1.00 0.00 C ATOM 310 SD MET A 24 -9.086 3.044 -6.515 1.00 0.00 S ATOM 311 CE MET A 24 -9.105 3.494 -4.782 1.00 0.00 C ATOM 0 H MET A 24 -7.785 -0.614 -4.786 1.00 0.00 H new ATOM 0 HA MET A 24 -10.361 0.581 -4.816 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.684 -0.544 -7.094 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.024 0.573 -7.258 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.727 1.359 -5.490 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.493 1.403 -7.227 1.00 0.00 H new ATOM 0 HE1 MET A 24 -9.592 4.462 -4.663 1.00 0.00 H new ATOM 0 HE2 MET A 24 -9.652 2.740 -4.216 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.082 3.555 -4.411 1.00 0.00 H new ATOM 321 N ASP A 25 -10.140 -2.597 -5.616 1.00 0.00 N ATOM 322 CA ASP A 25 -10.919 -3.807 -5.854 1.00 0.00 C ATOM 323 C ASP A 25 -11.853 -4.091 -4.682 1.00 0.00 C ATOM 324 O ASP A 25 -13.066 -4.212 -4.857 1.00 0.00 O ATOM 325 CB ASP A 25 -9.990 -5.000 -6.083 1.00 0.00 C ATOM 326 CG ASP A 25 -10.600 -6.041 -7.001 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.332 -5.652 -7.935 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.345 -7.244 -6.786 1.00 0.00 O ATOM 0 H ASP A 25 -9.136 -2.753 -5.525 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.524 -3.651 -6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.051 -4.649 -6.510 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.751 -5.460 -5.124 1.00 0.00 H new ATOM 333 N CYS A 26 -11.280 -4.198 -3.488 1.00 0.00 N ATOM 334 CA CYS A 26 -12.062 -4.471 -2.287 1.00 0.00 C ATOM 335 C CYS A 26 -12.573 -3.175 -1.665 1.00 0.00 C ATOM 336 O CYS A 26 -13.778 -2.933 -1.613 1.00 0.00 O ATOM 337 CB CYS A 26 -11.219 -5.241 -1.269 1.00 0.00 C ATOM 338 SG CYS A 26 -12.153 -5.845 0.156 1.00 0.00 S ATOM 0 H CYS A 26 -10.278 -4.100 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.920 -5.079 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.750 -6.089 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.415 -4.595 -0.916 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.787 -6.932 -0.170 1.00 0.00 H new ATOM 344 N GLY A 27 -11.647 -2.346 -1.193 1.00 0.00 N ATOM 345 CA GLY A 27 -12.024 -1.086 -0.579 1.00 0.00 C ATOM 346 C GLY A 27 -11.131 -0.721 0.590 1.00 0.00 C ATOM 347 O GLY A 27 -10.538 -1.594 1.224 1.00 0.00 O ATOM 0 H GLY A 27 -10.643 -2.524 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.981 -0.294 -1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.057 -1.146 -0.238 1.00 0.00 H new ATOM 351 N PHE A 28 -11.033 0.573 0.877 1.00 0.00 N ATOM 352 CA PHE A 28 -10.204 1.052 1.976 1.00 0.00 C ATOM 353 C PHE A 28 -10.639 0.427 3.298 1.00 0.00 C ATOM 354 O PHE A 28 -11.803 0.069 3.475 1.00 0.00 O ATOM 355 CB PHE A 28 -10.277 2.577 2.072 1.00 0.00 C ATOM 356 CG PHE A 28 -9.522 3.142 3.241 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.158 3.372 3.155 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.175 3.443 4.425 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.460 3.891 4.229 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.482 3.963 5.502 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.123 4.187 5.404 1.00 0.00 C ATOM 0 H PHE A 28 -11.518 1.309 0.363 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.174 0.757 1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -9.884 3.010 1.152 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.322 2.879 2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.635 3.143 2.238 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.238 3.269 4.508 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.397 4.065 4.150 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.003 4.194 6.419 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.580 4.593 6.244 1.00 0.00 H new ATOM 371 N GLY A 29 -9.694 0.297 4.225 1.00 0.00 N ATOM 372 CA GLY A 29 -9.999 -0.285 5.518 1.00 0.00 C ATOM 373 C GLY A 29 -9.936 -1.800 5.501 1.00 0.00 C ATOM 374 O GLY A 29 -9.660 -2.428 6.522 1.00 0.00 O ATOM 0 H GLY A 29 -8.723 0.585 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.297 0.097 6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.995 0.031 5.829 1.00 0.00 H new ATOM 378 N ASN A 30 -10.195 -2.388 4.338 1.00 0.00 N ATOM 379 CA ASN A 30 -10.169 -3.839 4.192 1.00 0.00 C ATOM 380 C ASN A 30 -8.735 -4.353 4.118 1.00 0.00 C ATOM 381 O ASN A 30 -8.397 -5.156 3.249 1.00 0.00 O ATOM 382 CB ASN A 30 -10.940 -4.261 2.939 1.00 0.00 C ATOM 383 CG ASN A 30 -12.304 -3.604 2.851 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.051 -3.566 3.829 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.635 -3.084 1.675 1.00 0.00 N ATOM 0 H ASN A 30 -10.425 -1.882 3.483 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.647 -4.276 5.069 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.358 -4.004 2.054 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.061 -5.344 2.938 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.540 -2.630 1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.984 -3.139 0.892 1.00 0.00 H new ATOM 392 N TRP A 31 -7.896 -3.884 5.035 1.00 0.00 N ATOM 393 CA TRP A 31 -6.498 -4.297 5.074 1.00 0.00 C ATOM 394 C TRP A 31 -6.370 -5.805 4.888 1.00 0.00 C ATOM 395 O TRP A 31 -5.392 -6.287 4.318 1.00 0.00 O ATOM 396 CB TRP A 31 -5.858 -3.877 6.398 1.00 0.00 C ATOM 397 CG TRP A 31 -6.005 -2.415 6.692 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.475 -1.854 7.845 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.682 -1.328 5.818 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.464 -0.484 7.741 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.981 -0.136 6.507 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.167 -1.246 4.521 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.783 1.120 5.941 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -4.972 0.002 3.961 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.278 1.171 4.670 1.00 0.00 C ATOM 0 H TRP A 31 -8.160 -3.218 5.761 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.976 -3.804 4.254 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.308 -4.450 7.209 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.798 -4.131 6.378 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.807 -2.406 8.712 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.766 0.168 8.465 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.926 -2.141 3.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.019 2.022 6.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.577 0.078 2.959 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.112 2.131 4.204 1.00 0.00 H new ATOM 416 N GLN A 32 -7.363 -6.543 5.372 1.00 0.00 N ATOM 417 CA GLN A 32 -7.360 -7.996 5.259 1.00 0.00 C ATOM 418 C GLN A 32 -7.435 -8.429 3.799 1.00 0.00 C ATOM 419 O GLN A 32 -6.535 -9.099 3.292 1.00 0.00 O ATOM 420 CB GLN A 32 -8.531 -8.593 6.041 1.00 0.00 C ATOM 421 CG GLN A 32 -8.707 -10.088 5.828 1.00 0.00 C ATOM 422 CD GLN A 32 -7.888 -10.916 6.799 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.325 -11.197 7.915 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.693 -11.312 6.377 1.00 0.00 N ATOM 0 H GLN A 32 -8.180 -6.158 5.846 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.425 -8.365 5.681 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.383 -8.401 7.104 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.449 -8.083 5.750 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.761 -10.345 5.936 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.420 -10.342 4.808 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.371 -11.056 5.444 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.097 -11.872 6.986 1.00 0.00 H new ATOM 433 N ASP A 33 -8.514 -8.042 3.128 1.00 0.00 N ATOM 434 CA ASP A 33 -8.707 -8.389 1.724 1.00 0.00 C ATOM 435 C ASP A 33 -7.533 -7.907 0.879 1.00 0.00 C ATOM 436 O ASP A 33 -7.070 -8.610 -0.019 1.00 0.00 O ATOM 437 CB ASP A 33 -10.011 -7.783 1.202 1.00 0.00 C ATOM 438 CG ASP A 33 -10.622 -8.603 0.082 1.00 0.00 C ATOM 439 OD1 ASP A 33 -11.416 -9.519 0.383 1.00 0.00 O ATOM 440 OD2 ASP A 33 -10.308 -8.327 -1.094 1.00 0.00 O ATOM 0 H ASP A 33 -9.269 -7.488 3.533 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.764 -9.475 1.648 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.725 -7.703 2.022 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.821 -6.771 0.845 1.00 0.00 H new ATOM 445 N VAL A 34 -7.055 -6.701 1.171 1.00 0.00 N ATOM 446 CA VAL A 34 -5.934 -6.124 0.438 1.00 0.00 C ATOM 447 C VAL A 34 -4.680 -6.977 0.592 1.00 0.00 C ATOM 448 O VAL A 34 -3.906 -7.136 -0.352 1.00 0.00 O ATOM 449 CB VAL A 34 -5.630 -4.692 0.915 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.439 -4.120 0.161 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.853 -3.804 0.749 1.00 0.00 C ATOM 0 H VAL A 34 -7.427 -6.105 1.910 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.223 -6.095 -0.613 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.376 -4.727 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.239 -3.107 0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.563 -4.745 0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.661 -4.098 -0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.620 -2.796 1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.140 -3.773 -0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.677 -4.206 1.339 1.00 0.00 H new ATOM 461 N ALA A 35 -4.486 -7.524 1.787 1.00 0.00 N ATOM 462 CA ALA A 35 -3.326 -8.363 2.064 1.00 0.00 C ATOM 463 C ALA A 35 -3.204 -9.485 1.039 1.00 0.00 C ATOM 464 O ALA A 35 -2.151 -10.108 0.910 1.00 0.00 O ATOM 465 CB ALA A 35 -3.414 -8.937 3.470 1.00 0.00 C ATOM 0 H ALA A 35 -5.117 -7.401 2.579 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.433 -7.742 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.542 -9.561 3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.445 -8.123 4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.318 -9.539 3.561 1.00 0.00 H new ATOM 471 N ASN A 36 -4.288 -9.739 0.313 1.00 0.00 N ATOM 472 CA ASN A 36 -4.301 -10.788 -0.700 1.00 0.00 C ATOM 473 C ASN A 36 -3.124 -10.634 -1.659 1.00 0.00 C ATOM 474 O ASN A 36 -2.266 -11.511 -1.748 1.00 0.00 O ATOM 475 CB ASN A 36 -5.617 -10.754 -1.481 1.00 0.00 C ATOM 476 CG ASN A 36 -6.737 -11.476 -0.757 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.369 -12.376 -1.309 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.988 -11.081 0.486 1.00 0.00 N ATOM 0 H ASN A 36 -5.169 -9.233 0.407 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.210 -11.749 -0.194 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.908 -9.718 -1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.467 -11.210 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.731 -11.528 1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.438 -10.330 0.903 1.00 0.00 H new ATOM 485 N GLN A 37 -3.091 -9.512 -2.371 1.00 0.00 N ATOM 486 CA GLN A 37 -2.020 -9.244 -3.323 1.00 0.00 C ATOM 487 C GLN A 37 -0.824 -8.599 -2.629 1.00 0.00 C ATOM 488 O GLN A 37 0.289 -8.607 -3.154 1.00 0.00 O ATOM 489 CB GLN A 37 -2.522 -8.335 -4.446 1.00 0.00 C ATOM 490 CG GLN A 37 -3.460 -9.033 -5.419 1.00 0.00 C ATOM 491 CD GLN A 37 -3.761 -8.192 -6.644 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.015 -8.212 -7.623 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.859 -7.447 -6.596 1.00 0.00 N ATOM 0 H GLN A 37 -3.793 -8.775 -2.307 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.701 -10.195 -3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.037 -7.480 -4.008 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.666 -7.944 -4.996 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.016 -9.978 -5.732 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.393 -9.273 -4.909 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.449 -7.461 -5.764 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.113 -6.861 -7.391 1.00 0.00 H new ATOM 502 N MET A 38 -1.063 -8.042 -1.446 1.00 0.00 N ATOM 503 CA MET A 38 -0.005 -7.394 -0.680 1.00 0.00 C ATOM 504 C MET A 38 0.657 -8.381 0.276 1.00 0.00 C ATOM 505 O MET A 38 1.608 -8.036 0.979 1.00 0.00 O ATOM 506 CB MET A 38 -0.567 -6.206 0.104 1.00 0.00 C ATOM 507 CG MET A 38 -1.271 -5.180 -0.770 1.00 0.00 C ATOM 508 SD MET A 38 -0.178 -4.452 -2.004 1.00 0.00 S ATOM 509 CE MET A 38 1.267 -4.095 -1.008 1.00 0.00 C ATOM 0 H MET A 38 -1.979 -8.026 -0.998 1.00 0.00 H new ATOM 0 HA MET A 38 0.748 -7.034 -1.381 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.267 -6.574 0.854 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.246 -5.717 0.640 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.115 -5.654 -1.272 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.678 -4.390 -0.139 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.904 -3.384 -1.533 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.955 -3.668 -0.055 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.822 -5.016 -0.829 1.00 0.00 H new ATOM 519 N CYS A 39 0.149 -9.608 0.298 1.00 0.00 N ATOM 520 CA CYS A 39 0.690 -10.645 1.169 1.00 0.00 C ATOM 521 C CYS A 39 2.191 -10.461 1.365 1.00 0.00 C ATOM 522 O CYS A 39 2.739 -10.805 2.413 1.00 0.00 O ATOM 523 CB CYS A 39 0.406 -12.030 0.585 1.00 0.00 C ATOM 524 SG CYS A 39 0.611 -13.384 1.766 1.00 0.00 S ATOM 0 H CYS A 39 -0.637 -9.909 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 39 0.202 -10.561 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.614 -12.048 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.070 -12.198 -0.263 1.00 0.00 H new ATOM 0 HG CYS A 39 0.347 -14.514 1.180 1.00 0.00 H new ATOM 530 N THR A 40 2.854 -9.916 0.349 1.00 0.00 N ATOM 531 CA THR A 40 4.292 -9.689 0.409 1.00 0.00 C ATOM 532 C THR A 40 4.688 -9.011 1.716 1.00 0.00 C ATOM 533 O THR A 40 5.863 -8.984 2.082 1.00 0.00 O ATOM 534 CB THR A 40 4.773 -8.823 -0.771 1.00 0.00 C ATOM 535 OG1 THR A 40 6.122 -8.398 -0.549 1.00 0.00 O ATOM 536 CG2 THR A 40 3.876 -7.607 -0.951 1.00 0.00 C ATOM 0 H THR A 40 2.417 -9.624 -0.525 1.00 0.00 H new ATOM 0 HA THR A 40 4.769 -10.667 0.351 1.00 0.00 H new ATOM 0 HB THR A 40 4.727 -9.426 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.354 -7.697 -1.193 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.235 -7.011 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.855 -7.934 -1.149 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.894 -7.004 -0.043 1.00 0.00 H new ATOM 544 N LYS A 41 3.700 -8.466 2.417 1.00 0.00 N ATOM 545 CA LYS A 41 3.944 -7.790 3.685 1.00 0.00 C ATOM 546 C LYS A 41 2.786 -8.012 4.652 1.00 0.00 C ATOM 547 O LYS A 41 1.853 -8.760 4.359 1.00 0.00 O ATOM 548 CB LYS A 41 4.151 -6.291 3.456 1.00 0.00 C ATOM 549 CG LYS A 41 5.266 -5.973 2.475 1.00 0.00 C ATOM 550 CD LYS A 41 6.624 -5.966 3.158 1.00 0.00 C ATOM 551 CE LYS A 41 7.621 -5.099 2.405 1.00 0.00 C ATOM 552 NZ LYS A 41 7.594 -3.686 2.874 1.00 0.00 N ATOM 0 H LYS A 41 2.722 -8.479 2.128 1.00 0.00 H new ATOM 0 HA LYS A 41 4.847 -8.212 4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.221 -5.856 3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.371 -5.813 4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.266 -6.709 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.083 -5.001 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.518 -5.598 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.004 -6.985 3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.624 -5.505 2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.398 -5.132 1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.288 -3.128 2.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.643 -3.290 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.832 -3.651 3.886 1.00 0.00 H new ATOM 566 N THR A 42 2.850 -7.356 5.807 1.00 0.00 N ATOM 567 CA THR A 42 1.807 -7.482 6.817 1.00 0.00 C ATOM 568 C THR A 42 0.706 -6.451 6.601 1.00 0.00 C ATOM 569 O THR A 42 0.980 -5.272 6.377 1.00 0.00 O ATOM 570 CB THR A 42 2.378 -7.318 8.238 1.00 0.00 C ATOM 571 OG1 THR A 42 3.092 -6.081 8.339 1.00 0.00 O ATOM 572 CG2 THR A 42 3.304 -8.473 8.586 1.00 0.00 C ATOM 0 H THR A 42 3.614 -6.732 6.066 1.00 0.00 H new ATOM 0 HA THR A 42 1.388 -8.483 6.716 1.00 0.00 H new ATOM 0 HB THR A 42 1.546 -7.316 8.942 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.450 -5.983 9.246 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.695 -8.335 9.594 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.750 -9.411 8.537 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.131 -8.502 7.877 1.00 0.00 H new ATOM 580 N LYS A 43 -0.542 -6.901 6.671 1.00 0.00 N ATOM 581 CA LYS A 43 -1.687 -6.017 6.486 1.00 0.00 C ATOM 582 C LYS A 43 -1.457 -4.677 7.178 1.00 0.00 C ATOM 583 O LYS A 43 -1.926 -3.640 6.712 1.00 0.00 O ATOM 584 CB LYS A 43 -2.958 -6.673 7.030 1.00 0.00 C ATOM 585 CG LYS A 43 -3.111 -6.547 8.536 1.00 0.00 C ATOM 586 CD LYS A 43 -4.493 -6.982 8.994 1.00 0.00 C ATOM 587 CE LYS A 43 -4.464 -7.518 10.417 1.00 0.00 C ATOM 588 NZ LYS A 43 -3.850 -6.547 11.364 1.00 0.00 N ATOM 0 H LYS A 43 -0.787 -7.874 6.855 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.807 -5.838 5.417 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.825 -6.223 6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.956 -7.729 6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.354 -7.155 9.032 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.936 -5.514 8.835 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.180 -6.137 8.936 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.875 -7.750 8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.480 -7.747 10.739 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.904 -8.453 10.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.156 -6.767 12.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.814 -6.612 11.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.151 -5.583 11.116 1.00 0.00 H new ATOM 602 N GLU A 44 -0.732 -4.708 8.292 1.00 0.00 N ATOM 603 CA GLU A 44 -0.440 -3.495 9.047 1.00 0.00 C ATOM 604 C GLU A 44 0.453 -2.555 8.242 1.00 0.00 C ATOM 605 O GLU A 44 0.248 -1.342 8.237 1.00 0.00 O ATOM 606 CB GLU A 44 0.234 -3.844 10.375 1.00 0.00 C ATOM 607 CG GLU A 44 -0.748 -4.157 11.492 1.00 0.00 C ATOM 608 CD GLU A 44 -0.066 -4.339 12.834 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.876 -5.156 12.916 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.474 -3.665 13.803 1.00 0.00 O ATOM 0 H GLU A 44 -0.336 -5.559 8.691 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.383 -2.988 9.249 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.888 -4.703 10.226 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.867 -3.011 10.682 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.478 -3.351 11.566 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.299 -5.064 11.243 1.00 0.00 H new ATOM 617 N GLU A 45 1.444 -3.125 7.565 1.00 0.00 N ATOM 618 CA GLU A 45 2.369 -2.338 6.758 1.00 0.00 C ATOM 619 C GLU A 45 1.676 -1.792 5.513 1.00 0.00 C ATOM 620 O GLU A 45 1.996 -0.701 5.040 1.00 0.00 O ATOM 621 CB GLU A 45 3.576 -3.186 6.353 1.00 0.00 C ATOM 622 CG GLU A 45 4.722 -3.131 7.350 1.00 0.00 C ATOM 623 CD GLU A 45 5.411 -1.781 7.372 1.00 0.00 C ATOM 624 OE1 GLU A 45 5.482 -1.134 6.306 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.880 -1.371 8.454 1.00 0.00 O ATOM 0 H GLU A 45 1.627 -4.128 7.559 1.00 0.00 H new ATOM 0 HA GLU A 45 2.711 -1.497 7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.258 -4.222 6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.935 -2.850 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.343 -3.358 8.347 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.451 -3.903 7.103 1.00 0.00 H new ATOM 632 N CYS A 46 0.727 -2.558 4.988 1.00 0.00 N ATOM 633 CA CYS A 46 -0.011 -2.153 3.796 1.00 0.00 C ATOM 634 C CYS A 46 -0.797 -0.872 4.054 1.00 0.00 C ATOM 635 O CYS A 46 -1.035 -0.084 3.139 1.00 0.00 O ATOM 636 CB CYS A 46 -0.959 -3.268 3.355 1.00 0.00 C ATOM 637 SG CYS A 46 -0.160 -4.876 3.144 1.00 0.00 S ATOM 0 H CYS A 46 0.450 -3.463 5.368 1.00 0.00 H new ATOM 0 HA CYS A 46 0.708 -1.962 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.757 -3.365 4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.427 -2.981 2.414 1.00 0.00 H new ATOM 0 HG CYS A 46 0.439 -5.211 4.248 1.00 0.00 H new ATOM 643 N GLU A 47 -1.200 -0.672 5.305 1.00 0.00 N ATOM 644 CA GLU A 47 -1.962 0.512 5.682 1.00 0.00 C ATOM 645 C GLU A 47 -1.047 1.724 5.833 1.00 0.00 C ATOM 646 O GLU A 47 -1.141 2.687 5.072 1.00 0.00 O ATOM 647 CB GLU A 47 -2.719 0.265 6.989 1.00 0.00 C ATOM 648 CG GLU A 47 -3.167 1.540 7.683 1.00 0.00 C ATOM 649 CD GLU A 47 -3.715 1.285 9.074 1.00 0.00 C ATOM 650 OE1 GLU A 47 -2.911 0.993 9.983 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.948 1.377 9.253 1.00 0.00 O ATOM 0 H GLU A 47 -1.011 -1.315 6.074 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.680 0.717 4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.593 -0.352 6.782 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.081 -0.303 7.667 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.325 2.229 7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.932 2.029 7.079 1.00 0.00 H new ATOM 658 N LYS A 48 -0.160 1.668 6.821 1.00 0.00 N ATOM 659 CA LYS A 48 0.774 2.758 7.074 1.00 0.00 C ATOM 660 C LYS A 48 1.391 3.259 5.772 1.00 0.00 C ATOM 661 O LYS A 48 1.209 4.416 5.391 1.00 0.00 O ATOM 662 CB LYS A 48 1.877 2.301 8.031 1.00 0.00 C ATOM 663 CG LYS A 48 1.446 2.273 9.487 1.00 0.00 C ATOM 664 CD LYS A 48 2.622 2.003 10.411 1.00 0.00 C ATOM 665 CE LYS A 48 2.159 1.699 11.828 1.00 0.00 C ATOM 666 NZ LYS A 48 1.576 0.333 11.939 1.00 0.00 N ATOM 0 H LYS A 48 -0.069 0.878 7.460 1.00 0.00 H new ATOM 0 HA LYS A 48 0.221 3.578 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.209 1.304 7.740 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.735 2.966 7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.987 3.226 9.750 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.687 1.504 9.628 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.201 1.163 10.028 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.284 2.869 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.002 1.791 12.513 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.417 2.437 12.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.429 0.099 12.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.665 0.303 11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.227 -0.358 11.514 1.00 0.00 H new ATOM 680 N HIS A 49 2.121 2.380 5.092 1.00 0.00 N ATOM 681 CA HIS A 49 2.763 2.733 3.831 1.00 0.00 C ATOM 682 C HIS A 49 1.804 3.505 2.930 1.00 0.00 C ATOM 683 O HIS A 49 2.187 4.492 2.300 1.00 0.00 O ATOM 684 CB HIS A 49 3.253 1.474 3.114 1.00 0.00 C ATOM 685 CG HIS A 49 3.883 1.750 1.784 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.235 1.972 1.623 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.339 1.837 0.547 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.494 2.185 0.345 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.361 2.108 -0.329 1.00 0.00 N ATOM 0 H HIS A 49 2.282 1.419 5.393 1.00 0.00 H new ATOM 0 HA HIS A 49 3.618 3.372 4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.975 0.961 3.750 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.412 0.795 2.975 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.926 1.972 2.373 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.296 1.716 0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.467 2.388 -0.077 1.00 0.00 H new ATOM 698 N TYR A 50 0.558 3.050 2.873 1.00 0.00 N ATOM 699 CA TYR A 50 -0.455 3.696 2.047 1.00 0.00 C ATOM 700 C TYR A 50 -0.771 5.095 2.567 1.00 0.00 C ATOM 701 O TYR A 50 -0.542 6.091 1.882 1.00 0.00 O ATOM 702 CB TYR A 50 -1.730 2.852 2.014 1.00 0.00 C ATOM 703 CG TYR A 50 -2.845 3.471 1.200 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.562 4.558 1.682 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.181 2.967 -0.051 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.581 5.127 0.943 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.197 3.529 -0.798 1.00 0.00 C ATOM 708 CZ TYR A 50 -4.895 4.609 -0.297 1.00 0.00 C ATOM 709 OH TYR A 50 -5.909 5.171 -1.037 1.00 0.00 O ATOM 0 H TYR A 50 0.225 2.236 3.389 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.060 3.785 1.035 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.495 1.870 1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.080 2.697 3.035 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.319 4.966 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.638 2.121 -0.446 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.129 5.972 1.333 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.444 3.126 -1.769 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.001 4.689 -1.885 1.00 0.00 H new ATOM 719 N MET A 51 -1.300 5.161 3.785 1.00 0.00 N ATOM 720 CA MET A 51 -1.646 6.437 4.400 1.00 0.00 C ATOM 721 C MET A 51 -0.419 7.336 4.514 1.00 0.00 C ATOM 722 O MET A 51 -0.539 8.549 4.691 1.00 0.00 O ATOM 723 CB MET A 51 -2.259 6.212 5.783 1.00 0.00 C ATOM 724 CG MET A 51 -3.638 5.574 5.740 1.00 0.00 C ATOM 725 SD MET A 51 -4.594 5.887 7.237 1.00 0.00 S ATOM 726 CE MET A 51 -5.450 7.393 6.783 1.00 0.00 C ATOM 0 H MET A 51 -1.498 4.346 4.365 1.00 0.00 H new ATOM 0 HA MET A 51 -2.379 6.932 3.763 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.593 5.578 6.368 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.326 7.168 6.302 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.184 5.956 4.878 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.532 4.498 5.599 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.084 7.714 7.609 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.721 8.173 6.560 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.066 7.210 5.903 1.00 0.00 H new ATOM 736 N LYS A 52 0.761 6.734 4.413 1.00 0.00 N ATOM 737 CA LYS A 52 2.011 7.480 4.505 1.00 0.00 C ATOM 738 C LYS A 52 2.155 8.446 3.333 1.00 0.00 C ATOM 739 O LYS A 52 2.226 9.660 3.523 1.00 0.00 O ATOM 740 CB LYS A 52 3.201 6.518 4.536 1.00 0.00 C ATOM 741 CG LYS A 52 4.516 7.189 4.896 1.00 0.00 C ATOM 742 CD LYS A 52 5.569 6.171 5.298 1.00 0.00 C ATOM 743 CE LYS A 52 6.795 6.844 5.897 1.00 0.00 C ATOM 744 NZ LYS A 52 7.872 5.862 6.205 1.00 0.00 N ATOM 0 H LYS A 52 0.878 5.731 4.267 1.00 0.00 H new ATOM 0 HA LYS A 52 1.994 8.058 5.429 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.998 5.725 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.300 6.044 3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.875 7.768 4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.355 7.891 5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.145 5.474 6.021 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.863 5.586 4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.174 7.593 5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.512 7.370 6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.690 6.360 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.518 5.162 6.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.161 5.378 5.331 1.00 0.00 H new