USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 498 CYS SG : rot 90:sc= -2.09 USER MOD Set 1.2: A 501 CYS SG : rot -91:sc= 0.449 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.479 K(o=-1.9,f=-4.6) USER MOD Set 1.4: A 518 CYS SG : rot 176:sc= 0.272 USER MOD Single : A 496 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.0049) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 45:sc= -0.807 USER MOD Single : A 512 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 516 MET CE :methyl -150:sc= -0.356 (180deg=-1.38!) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.517 3.767 -1.700 1.00 0.00 N ATOM 105 CA HIS A 496 5.234 3.419 -2.299 1.00 0.00 C ATOM 106 C HIS A 496 4.086 4.076 -1.540 1.00 0.00 C ATOM 107 O HIS A 496 4.151 4.245 -0.322 1.00 0.00 O ATOM 108 CB HIS A 496 5.049 1.901 -2.311 1.00 0.00 C ATOM 109 CG HIS A 496 6.241 1.156 -2.830 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.325 0.675 -4.119 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.402 0.812 -2.224 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.487 0.065 -4.284 1.00 0.00 C ATOM 113 NE2 HIS A 496 8.159 0.136 -3.150 1.00 0.00 N ATOM 0 HA HIS A 496 5.227 3.787 -3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.832 1.562 -1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.182 1.654 -2.923 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.681 1.029 -1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.828 -0.410 -5.192 1.00 0.00 H new ATOM 0 HE2 HIS A 496 9.090 -0.249 -2.988 1.00 0.00 H new ATOM 122 N SER A 497 3.037 4.448 -2.267 1.00 0.00 N ATOM 123 CA SER A 497 1.877 5.089 -1.659 1.00 0.00 C ATOM 124 C SER A 497 0.580 4.477 -2.177 1.00 0.00 C ATOM 125 O SER A 497 0.402 4.299 -3.382 1.00 0.00 O ATOM 126 CB SER A 497 1.892 6.592 -1.943 1.00 0.00 C ATOM 127 OG SER A 497 1.854 6.849 -3.337 1.00 0.00 O ATOM 0 H SER A 497 2.967 4.317 -3.276 1.00 0.00 H new ATOM 0 HA SER A 497 1.929 4.927 -0.582 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.037 7.065 -1.460 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.789 7.038 -1.512 1.00 0.00 H new ATOM 0 HG SER A 497 1.863 7.817 -3.492 1.00 0.00 H new ATOM 133 N CYS A 498 -0.325 4.159 -1.256 1.00 0.00 N ATOM 134 CA CYS A 498 -1.609 3.568 -1.613 1.00 0.00 C ATOM 135 C CYS A 498 -2.576 4.638 -2.125 1.00 0.00 C ATOM 136 O CYS A 498 -3.003 5.510 -1.368 1.00 0.00 O ATOM 137 CB CYS A 498 -2.209 2.858 -0.400 1.00 0.00 C ATOM 138 SG CYS A 498 -3.717 1.930 -0.758 1.00 0.00 S ATOM 0 H CYS A 498 -0.192 4.301 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.446 2.843 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.465 2.176 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.425 3.598 0.370 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.408 0.713 -1.096 1.00 0.00 H new ATOM 143 N PRO A 499 -2.930 4.595 -3.424 1.00 0.00 N ATOM 144 CA PRO A 499 -3.842 5.573 -4.031 1.00 0.00 C ATOM 145 C PRO A 499 -5.256 5.511 -3.456 1.00 0.00 C ATOM 146 O PRO A 499 -6.040 6.446 -3.619 1.00 0.00 O ATOM 147 CB PRO A 499 -3.861 5.190 -5.519 1.00 0.00 C ATOM 148 CG PRO A 499 -2.676 4.306 -5.715 1.00 0.00 C ATOM 149 CD PRO A 499 -2.466 3.602 -4.407 1.00 0.00 C ATOM 0 HA PRO A 499 -3.504 6.592 -3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.784 4.673 -5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.801 6.074 -6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.851 3.591 -6.519 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.796 4.888 -5.991 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -3.039 2.677 -4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.420 3.339 -4.253 1.00 0.00 H new ATOM 157 N LYS A 500 -5.583 4.406 -2.792 1.00 0.00 N ATOM 158 CA LYS A 500 -6.910 4.238 -2.208 1.00 0.00 C ATOM 159 C LYS A 500 -7.112 5.175 -1.021 1.00 0.00 C ATOM 160 O LYS A 500 -8.074 5.942 -0.980 1.00 0.00 O ATOM 161 CB LYS A 500 -7.124 2.787 -1.769 1.00 0.00 C ATOM 162 CG LYS A 500 -7.334 1.825 -2.928 1.00 0.00 C ATOM 163 CD LYS A 500 -6.018 1.456 -3.594 1.00 0.00 C ATOM 164 CE LYS A 500 -6.224 0.447 -4.712 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.444 1.112 -6.026 1.00 0.00 N ATOM 0 H LYS A 500 -4.952 3.618 -2.645 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.644 4.490 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.261 2.461 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.989 2.740 -1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -7.826 0.922 -2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.000 2.279 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.547 2.354 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.336 1.043 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -5.354 -0.206 -4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -7.080 -0.185 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.580 0.390 -6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.289 1.716 -5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.616 1.696 -6.263 1.00 0.00 H new ATOM 179 N CYS A 501 -6.201 5.110 -0.055 1.00 0.00 N ATOM 180 CA CYS A 501 -6.285 5.956 1.131 1.00 0.00 C ATOM 181 C CYS A 501 -5.092 6.903 1.214 1.00 0.00 C ATOM 182 O CYS A 501 -5.243 8.079 1.544 1.00 0.00 O ATOM 183 CB CYS A 501 -6.358 5.095 2.395 1.00 0.00 C ATOM 184 SG CYS A 501 -5.156 3.745 2.439 1.00 0.00 S ATOM 0 H CYS A 501 -5.398 4.482 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.193 6.554 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.204 5.733 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.361 4.677 2.480 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.681 2.679 1.912 1.00 0.00 H new ATOM 189 N GLY A 502 -3.907 6.382 0.912 1.00 0.00 N ATOM 190 CA GLY A 502 -2.707 7.196 0.957 1.00 0.00 C ATOM 191 C GLY A 502 -1.754 6.768 2.058 1.00 0.00 C ATOM 192 O GLY A 502 -0.979 7.577 2.565 1.00 0.00 O ATOM 0 H GLY A 502 -3.757 5.411 0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.196 7.137 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -2.985 8.239 1.107 1.00 0.00 H new ATOM 196 N GLU A 503 -1.814 5.492 2.425 1.00 0.00 N ATOM 197 CA GLU A 503 -0.950 4.956 3.471 1.00 0.00 C ATOM 198 C GLU A 503 0.485 4.820 2.972 1.00 0.00 C ATOM 199 O GLU A 503 0.724 4.330 1.868 1.00 0.00 O ATOM 200 CB GLU A 503 -1.474 3.598 3.944 1.00 0.00 C ATOM 201 CG GLU A 503 -2.097 3.636 5.330 1.00 0.00 C ATOM 202 CD GLU A 503 -1.629 2.495 6.213 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.260 1.435 5.665 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.631 2.661 7.451 1.00 0.00 O ATOM 0 H GLU A 503 -2.452 4.810 2.014 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.957 5.651 4.310 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.215 3.235 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.653 2.881 3.943 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.852 4.584 5.808 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.182 3.597 5.237 1.00 0.00 H new ATOM 211 N VAL A 504 1.437 5.255 3.791 1.00 0.00 N ATOM 212 CA VAL A 504 2.847 5.179 3.430 1.00 0.00 C ATOM 213 C VAL A 504 3.366 3.748 3.534 1.00 0.00 C ATOM 214 O VAL A 504 3.446 3.185 4.626 1.00 0.00 O ATOM 215 CB VAL A 504 3.707 6.092 4.325 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.136 6.155 3.807 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.100 7.483 4.409 1.00 0.00 C ATOM 0 H VAL A 504 1.257 5.663 4.708 1.00 0.00 H new ATOM 0 HA VAL A 504 2.927 5.517 2.397 1.00 0.00 H new ATOM 0 HB VAL A 504 3.728 5.670 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.728 6.804 4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.567 5.154 3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.138 6.552 2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.721 8.113 5.045 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.045 7.917 3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.097 7.418 4.831 1.00 0.00 H new ATOM 227 N LEU A 505 3.718 3.167 2.392 1.00 0.00 N ATOM 228 CA LEU A 505 4.230 1.802 2.355 1.00 0.00 C ATOM 229 C LEU A 505 5.754 1.798 2.247 1.00 0.00 C ATOM 230 O LEU A 505 6.335 2.629 1.549 1.00 0.00 O ATOM 231 CB LEU A 505 3.622 1.038 1.176 1.00 0.00 C ATOM 232 CG LEU A 505 2.204 0.512 1.404 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.200 -0.565 2.478 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.268 1.649 1.785 1.00 0.00 C ATOM 0 H LEU A 505 3.658 3.620 1.480 1.00 0.00 H new ATOM 0 HA LEU A 505 3.946 1.307 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.614 1.693 0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.271 0.196 0.936 1.00 0.00 H new ATOM 0 HG LEU A 505 1.848 0.070 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.183 -0.927 2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.838 -1.392 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.577 -0.149 3.412 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.264 1.256 1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.622 2.120 2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.247 2.387 0.983 1.00 0.00 H new ATOM 246 N PRO A 506 6.426 0.861 2.943 1.00 0.00 N ATOM 247 CA PRO A 506 7.884 0.764 2.921 1.00 0.00 C ATOM 248 C PRO A 506 8.408 0.082 1.659 1.00 0.00 C ATOM 249 O PRO A 506 9.393 0.526 1.070 1.00 0.00 O ATOM 250 CB PRO A 506 8.193 -0.077 4.157 1.00 0.00 C ATOM 251 CG PRO A 506 6.996 -0.948 4.332 1.00 0.00 C ATOM 252 CD PRO A 506 5.816 -0.168 3.808 1.00 0.00 C ATOM 0 HA PRO A 506 8.360 1.744 2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.097 -0.670 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.357 0.551 5.032 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.115 -1.884 3.787 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.855 -1.206 5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.132 -0.806 3.248 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.242 0.281 4.619 1.00 0.00 H new ATOM 260 N ASP A 507 7.748 -0.999 1.249 1.00 0.00 N ATOM 261 CA ASP A 507 8.163 -1.732 0.056 1.00 0.00 C ATOM 262 C ASP A 507 6.960 -2.271 -0.714 1.00 0.00 C ATOM 263 O ASP A 507 5.840 -2.293 -0.202 1.00 0.00 O ATOM 264 CB ASP A 507 9.095 -2.882 0.438 1.00 0.00 C ATOM 265 CG ASP A 507 8.538 -3.729 1.566 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.781 -3.386 2.742 1.00 0.00 O ATOM 267 OD2 ASP A 507 7.857 -4.735 1.273 1.00 0.00 O ATOM 0 H ASP A 507 6.930 -1.384 1.721 1.00 0.00 H new ATOM 0 HA ASP A 507 8.696 -1.037 -0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.267 -3.512 -0.435 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.063 -2.478 0.735 1.00 0.00 H new ATOM 272 N ILE A 508 7.204 -2.708 -1.947 1.00 0.00 N ATOM 273 CA ILE A 508 6.148 -3.252 -2.795 1.00 0.00 C ATOM 274 C ILE A 508 5.499 -4.466 -2.145 1.00 0.00 C ATOM 275 O ILE A 508 4.280 -4.621 -2.169 1.00 0.00 O ATOM 276 CB ILE A 508 6.696 -3.632 -4.190 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.618 -3.434 -5.256 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.219 -5.065 -4.216 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.148 -2.865 -6.555 1.00 0.00 C ATOM 0 H ILE A 508 8.127 -2.696 -2.382 1.00 0.00 H new ATOM 0 HA ILE A 508 5.393 -2.475 -2.918 1.00 0.00 H new ATOM 0 HB ILE A 508 7.535 -2.972 -4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.138 -4.392 -5.458 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.849 -2.768 -4.864 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.596 -5.297 -5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.024 -5.172 -3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.411 -5.752 -3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.328 -2.752 -7.264 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.603 -1.892 -6.367 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.896 -3.541 -6.970 1.00 0.00 H new ATOM 291 N ASP A 509 6.328 -5.319 -1.558 1.00 0.00 N ATOM 292 CA ASP A 509 5.838 -6.521 -0.892 1.00 0.00 C ATOM 293 C ASP A 509 4.848 -6.143 0.202 1.00 0.00 C ATOM 294 O ASP A 509 3.769 -6.725 0.310 1.00 0.00 O ATOM 295 CB ASP A 509 7.004 -7.314 -0.297 1.00 0.00 C ATOM 296 CG ASP A 509 7.538 -8.361 -1.255 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.733 -8.931 -2.021 1.00 0.00 O ATOM 298 OD2 ASP A 509 8.761 -8.611 -1.241 1.00 0.00 O ATOM 0 H ASP A 509 7.341 -5.202 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 509 5.332 -7.147 -1.627 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.807 -6.628 -0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.678 -7.799 0.623 1.00 0.00 H new ATOM 303 N THR A 510 5.219 -5.145 0.995 1.00 0.00 N ATOM 304 CA THR A 510 4.366 -4.657 2.068 1.00 0.00 C ATOM 305 C THR A 510 3.164 -3.922 1.485 1.00 0.00 C ATOM 306 O THR A 510 2.064 -3.965 2.035 1.00 0.00 O ATOM 307 CB THR A 510 5.159 -3.715 2.973 1.00 0.00 C ATOM 308 OG1 THR A 510 6.013 -2.891 2.200 1.00 0.00 O ATOM 309 CG2 THR A 510 6.015 -4.437 3.989 1.00 0.00 C ATOM 0 H THR A 510 6.111 -4.656 0.913 1.00 0.00 H new ATOM 0 HA THR A 510 4.014 -5.505 2.655 1.00 0.00 H new ATOM 0 HB THR A 510 4.413 -3.127 3.508 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.522 -2.548 1.424 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.550 -3.708 4.598 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.381 -5.049 4.630 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.732 -5.075 3.473 1.00 0.00 H new ATOM 317 N LEU A 511 3.397 -3.247 0.365 1.00 0.00 N ATOM 318 CA LEU A 511 2.355 -2.492 -0.318 1.00 0.00 C ATOM 319 C LEU A 511 1.334 -3.430 -0.959 1.00 0.00 C ATOM 320 O LEU A 511 0.135 -3.152 -0.962 1.00 0.00 O ATOM 321 CB LEU A 511 2.995 -1.572 -1.369 1.00 0.00 C ATOM 322 CG LEU A 511 2.156 -1.291 -2.618 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.884 -0.542 -2.252 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.966 -0.501 -3.636 1.00 0.00 C ATOM 0 H LEU A 511 4.308 -3.208 -0.092 1.00 0.00 H new ATOM 0 HA LEU A 511 1.823 -1.880 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.232 -0.620 -0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.940 -2.015 -1.683 1.00 0.00 H new ATOM 0 HG LEU A 511 1.875 -2.245 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.302 -0.352 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.295 -1.143 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.143 0.406 -1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.355 -0.310 -4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.277 0.447 -3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.848 -1.074 -3.923 1.00 0.00 H new ATOM 336 N GLN A 512 1.819 -4.542 -1.497 1.00 0.00 N ATOM 337 CA GLN A 512 0.952 -5.523 -2.140 1.00 0.00 C ATOM 338 C GLN A 512 -0.037 -6.111 -1.139 1.00 0.00 C ATOM 339 O GLN A 512 -1.190 -6.380 -1.476 1.00 0.00 O ATOM 340 CB GLN A 512 1.788 -6.640 -2.767 1.00 0.00 C ATOM 341 CG GLN A 512 2.158 -6.381 -4.219 1.00 0.00 C ATOM 342 CD GLN A 512 1.921 -7.587 -5.106 1.00 0.00 C ATOM 343 OE1 GLN A 512 2.447 -8.671 -4.854 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.122 -7.404 -6.152 1.00 0.00 N ATOM 0 H GLN A 512 2.809 -4.788 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 512 0.390 -5.017 -2.925 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.701 -6.769 -2.186 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.234 -7.577 -2.703 1.00 0.00 H new ATOM 0 HG2 GLN A 512 1.576 -5.539 -4.594 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.208 -6.093 -4.277 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.707 -6.488 -6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 512 0.923 -8.180 -6.784 1.00 0.00 H new ATOM 353 N ILE A 513 0.422 -6.307 0.092 1.00 0.00 N ATOM 354 CA ILE A 513 -0.422 -6.863 1.143 1.00 0.00 C ATOM 355 C ILE A 513 -1.485 -5.860 1.577 1.00 0.00 C ATOM 356 O ILE A 513 -2.603 -6.239 1.928 1.00 0.00 O ATOM 357 CB ILE A 513 0.411 -7.278 2.371 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.580 -8.170 1.947 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.466 -7.993 3.390 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.740 -8.146 2.918 1.00 0.00 C ATOM 0 H ILE A 513 1.374 -6.089 0.387 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.907 -7.747 0.729 1.00 0.00 H new ATOM 0 HB ILE A 513 0.816 -6.379 2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.225 -9.195 1.842 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.932 -7.853 0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.137 -8.280 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.266 -7.327 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.898 -8.885 2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.532 -8.800 2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.121 -7.128 3.005 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.404 -8.492 3.895 1.00 0.00 H new ATOM 372 N HIS A 514 -1.129 -4.581 1.554 1.00 0.00 N ATOM 373 CA HIS A 514 -2.052 -3.522 1.945 1.00 0.00 C ATOM 374 C HIS A 514 -3.165 -3.359 0.913 1.00 0.00 C ATOM 375 O HIS A 514 -4.347 -3.400 1.250 1.00 0.00 O ATOM 376 CB HIS A 514 -1.300 -2.200 2.120 1.00 0.00 C ATOM 377 CG HIS A 514 -2.195 -1.032 2.403 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.822 -0.821 3.611 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.567 -0.002 1.602 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.542 0.305 3.508 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.420 0.841 2.309 1.00 0.00 N ATOM 0 H HIS A 514 -0.207 -4.252 1.268 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.505 -3.802 2.896 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.584 -2.304 2.936 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.726 -1.996 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.252 0.141 0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.144 0.719 4.303 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.860 1.697 1.970 1.00 0.00 H new ATOM 389 N VAL A 515 -2.777 -3.166 -0.344 1.00 0.00 N ATOM 390 CA VAL A 515 -3.740 -2.987 -1.426 1.00 0.00 C ATOM 391 C VAL A 515 -4.755 -4.125 -1.463 1.00 0.00 C ATOM 392 O VAL A 515 -5.958 -3.895 -1.575 1.00 0.00 O ATOM 393 CB VAL A 515 -3.038 -2.893 -2.795 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.042 -2.576 -3.893 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.929 -1.851 -2.758 1.00 0.00 C ATOM 0 H VAL A 515 -1.801 -3.130 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.261 -2.051 -1.228 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.588 -3.861 -3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.526 -2.514 -4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.794 -3.363 -3.936 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.526 -1.623 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.445 -1.799 -3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.353 -0.877 -2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.194 -2.129 -2.003 1.00 0.00 H new ATOM 405 N MET A 516 -4.259 -5.351 -1.370 1.00 0.00 N ATOM 406 CA MET A 516 -5.122 -6.527 -1.395 1.00 0.00 C ATOM 407 C MET A 516 -6.109 -6.502 -0.233 1.00 0.00 C ATOM 408 O MET A 516 -7.239 -6.977 -0.355 1.00 0.00 O ATOM 409 CB MET A 516 -4.282 -7.804 -1.343 1.00 0.00 C ATOM 410 CG MET A 516 -3.504 -7.971 -0.047 1.00 0.00 C ATOM 411 SD MET A 516 -2.880 -9.647 0.178 1.00 0.00 S ATOM 412 CE MET A 516 -4.408 -10.581 0.178 1.00 0.00 C ATOM 0 H MET A 516 -3.265 -5.559 -1.277 1.00 0.00 H new ATOM 0 HA MET A 516 -5.687 -6.513 -2.327 1.00 0.00 H new ATOM 0 HB2 MET A 516 -4.937 -8.665 -1.477 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.582 -7.803 -2.179 1.00 0.00 H new ATOM 0 HG2 MET A 516 -2.668 -7.272 -0.037 1.00 0.00 H new ATOM 0 HG3 MET A 516 -4.147 -7.711 0.794 1.00 0.00 H new ATOM 0 HE1 MET A 516 -4.292 -11.468 0.801 1.00 0.00 H new ATOM 0 HE2 MET A 516 -5.213 -9.962 0.574 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.650 -10.882 -0.841 1.00 0.00 H new ATOM 422 N ASP A 517 -5.676 -5.945 0.893 1.00 0.00 N ATOM 423 CA ASP A 517 -6.524 -5.856 2.077 1.00 0.00 C ATOM 424 C ASP A 517 -7.100 -4.449 2.244 1.00 0.00 C ATOM 425 O ASP A 517 -7.694 -4.133 3.275 1.00 0.00 O ATOM 426 CB ASP A 517 -5.729 -6.241 3.327 1.00 0.00 C ATOM 427 CG ASP A 517 -5.811 -7.724 3.630 1.00 0.00 C ATOM 428 OD1 ASP A 517 -5.196 -8.517 2.885 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.488 -8.093 4.612 1.00 0.00 O ATOM 0 H ASP A 517 -4.744 -5.549 1.011 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.353 -6.551 1.946 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -4.685 -5.958 3.192 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.104 -5.677 4.181 1.00 0.00 H new ATOM 434 N CYS A 518 -6.925 -3.608 1.226 1.00 0.00 N ATOM 435 CA CYS A 518 -7.433 -2.241 1.271 1.00 0.00 C ATOM 436 C CYS A 518 -8.751 -2.126 0.513 1.00 0.00 C ATOM 437 O CYS A 518 -9.054 -2.945 -0.353 1.00 0.00 O ATOM 438 CB CYS A 518 -6.406 -1.272 0.683 1.00 0.00 C ATOM 439 SG CYS A 518 -6.804 0.472 0.948 1.00 0.00 S ATOM 0 H CYS A 518 -6.437 -3.849 0.364 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.611 -1.980 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.431 -1.482 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.320 -1.456 -0.388 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.835 1.212 0.496 1.00 0.00 H new