USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 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 110:sc= -0.826 USER MOD Set 1.2: A 501 CYS SG : rot -94:sc= 0.188 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.391 K(o=-0.79,f=-3.9) USER MOD Set 1.4: A 518 CYS SG : rot 176:sc= 0.24 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -1.95 F(o=-3.4!,f=-1.9) 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 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= -0.0579 X(o=-0.058,f=0) USER MOD Single : A 516 MET CE :methyl -154:sc= -0.189 (180deg=-0.819) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.666 3.365 -1.860 1.00 0.00 N ATOM 105 CA HIS A 496 5.353 3.196 -2.467 1.00 0.00 C ATOM 106 C HIS A 496 4.257 3.742 -1.558 1.00 0.00 C ATOM 107 O HIS A 496 4.361 3.673 -0.333 1.00 0.00 O ATOM 108 CB HIS A 496 5.092 1.719 -2.769 1.00 0.00 C ATOM 109 CG HIS A 496 6.128 1.097 -3.652 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.281 0.456 -3.349 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 6.042 1.096 -5.028 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 7.863 0.082 -4.536 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.096 0.479 -5.533 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.339 3.758 -3.401 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.048 1.167 -1.830 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.116 1.621 -3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 496 5.239 1.532 -5.604 1.00 0.00 H new ATOM 0 HE1 HIS A 496 8.797 -0.451 -4.636 1.00 0.00 H new ATOM 0 HE2 HIS A 496 7.284 0.334 -6.525 1.00 0.00 H new ATOM 122 N SER A 497 3.209 4.283 -2.167 1.00 0.00 N ATOM 123 CA SER A 497 2.092 4.842 -1.415 1.00 0.00 C ATOM 124 C SER A 497 0.761 4.385 -2.003 1.00 0.00 C ATOM 125 O SER A 497 0.593 4.337 -3.221 1.00 0.00 O ATOM 126 CB SER A 497 2.164 6.370 -1.412 1.00 0.00 C ATOM 127 OG SER A 497 2.179 6.883 -2.733 1.00 0.00 O ATOM 0 H SER A 497 3.109 4.347 -3.180 1.00 0.00 H new ATOM 0 HA SER A 497 2.160 4.482 -0.389 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.310 6.776 -0.871 1.00 0.00 H new ATOM 0 HB3 SER A 497 3.060 6.694 -0.883 1.00 0.00 H new ATOM 0 HG SER A 497 2.224 7.862 -2.703 1.00 0.00 H new ATOM 133 N CYS A 498 -0.182 4.051 -1.129 1.00 0.00 N ATOM 134 CA CYS A 498 -1.498 3.597 -1.562 1.00 0.00 C ATOM 135 C CYS A 498 -2.370 4.783 -1.980 1.00 0.00 C ATOM 136 O CYS A 498 -2.615 5.691 -1.185 1.00 0.00 O ATOM 137 CB CYS A 498 -2.179 2.813 -0.441 1.00 0.00 C ATOM 138 SG CYS A 498 -3.783 2.119 -0.893 1.00 0.00 S ATOM 0 H CYS A 498 -0.060 4.086 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.369 2.944 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.521 2.003 -0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.309 3.469 0.419 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.688 0.825 -0.979 1.00 0.00 H new ATOM 143 N PRO A 499 -2.848 4.796 -3.239 1.00 0.00 N ATOM 144 CA PRO A 499 -3.686 5.884 -3.755 1.00 0.00 C ATOM 145 C PRO A 499 -5.135 5.799 -3.281 1.00 0.00 C ATOM 146 O PRO A 499 -5.891 6.763 -3.402 1.00 0.00 O ATOM 147 CB PRO A 499 -3.612 5.684 -5.267 1.00 0.00 C ATOM 148 CG PRO A 499 -3.415 4.218 -5.442 1.00 0.00 C ATOM 149 CD PRO A 499 -2.599 3.761 -4.262 1.00 0.00 C ATOM 0 HA PRO A 499 -3.340 6.859 -3.411 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.525 6.023 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.788 6.250 -5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.372 3.698 -5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.900 4.003 -6.378 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.911 2.775 -3.918 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.540 3.691 -4.511 1.00 0.00 H new ATOM 157 N LYS A 500 -5.522 4.644 -2.750 1.00 0.00 N ATOM 158 CA LYS A 500 -6.886 4.447 -2.271 1.00 0.00 C ATOM 159 C LYS A 500 -7.154 5.268 -1.014 1.00 0.00 C ATOM 160 O LYS A 500 -8.197 5.911 -0.893 1.00 0.00 O ATOM 161 CB LYS A 500 -7.143 2.965 -1.990 1.00 0.00 C ATOM 162 CG LYS A 500 -7.175 2.105 -3.244 1.00 0.00 C ATOM 163 CD LYS A 500 -8.474 2.288 -4.013 1.00 0.00 C ATOM 164 CE LYS A 500 -8.218 2.547 -5.490 1.00 0.00 C ATOM 165 NZ LYS A 500 -8.188 4.003 -5.801 1.00 0.00 N ATOM 0 H LYS A 500 -4.913 3.833 -2.641 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.566 4.786 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.367 2.590 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.093 2.863 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -6.332 2.363 -3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.058 1.056 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.092 1.397 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.035 3.121 -3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.269 2.094 -5.779 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.995 2.065 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -8.011 4.137 -6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -9.102 4.431 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -7.430 4.459 -5.254 1.00 0.00 H new ATOM 179 N CYS A 501 -6.210 5.243 -0.079 1.00 0.00 N ATOM 180 CA CYS A 501 -6.352 5.987 1.169 1.00 0.00 C ATOM 181 C CYS A 501 -5.186 6.951 1.369 1.00 0.00 C ATOM 182 O CYS A 501 -5.378 8.092 1.792 1.00 0.00 O ATOM 183 CB CYS A 501 -6.446 5.027 2.357 1.00 0.00 C ATOM 184 SG CYS A 501 -5.286 3.640 2.285 1.00 0.00 S ATOM 0 H CYS A 501 -5.340 4.717 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.272 6.568 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.270 5.586 3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.461 4.634 2.413 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.867 2.616 1.733 1.00 0.00 H new ATOM 189 N GLY A 502 -3.980 6.488 1.062 1.00 0.00 N ATOM 190 CA GLY A 502 -2.804 7.324 1.215 1.00 0.00 C ATOM 191 C GLY A 502 -1.862 6.810 2.285 1.00 0.00 C ATOM 192 O GLY A 502 -1.149 7.588 2.921 1.00 0.00 O ATOM 0 H GLY A 502 -3.795 5.549 0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.274 7.378 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.114 8.339 1.465 1.00 0.00 H new ATOM 196 N GLU A 503 -1.860 5.497 2.488 1.00 0.00 N ATOM 197 CA GLU A 503 -0.999 4.878 3.489 1.00 0.00 C ATOM 198 C GLU A 503 0.426 4.734 2.965 1.00 0.00 C ATOM 199 O GLU A 503 0.640 4.305 1.831 1.00 0.00 O ATOM 200 CB GLU A 503 -1.551 3.508 3.890 1.00 0.00 C ATOM 201 CG GLU A 503 -2.396 3.540 5.152 1.00 0.00 C ATOM 202 CD GLU A 503 -2.257 2.276 5.978 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.132 1.738 6.056 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.273 1.822 6.547 1.00 0.00 O ATOM 0 H GLU A 503 -2.446 4.840 1.972 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.980 5.524 4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.151 3.113 3.070 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.719 2.819 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -2.106 4.399 5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.443 3.679 4.881 1.00 0.00 H new ATOM 211 N VAL A 504 1.397 5.095 3.797 1.00 0.00 N ATOM 212 CA VAL A 504 2.801 5.004 3.416 1.00 0.00 C ATOM 213 C VAL A 504 3.275 3.556 3.422 1.00 0.00 C ATOM 214 O VAL A 504 3.259 2.891 4.458 1.00 0.00 O ATOM 215 CB VAL A 504 3.695 5.830 4.360 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.122 5.882 3.837 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.132 7.232 4.537 1.00 0.00 C ATOM 0 H VAL A 504 1.237 5.453 4.739 1.00 0.00 H new ATOM 0 HA VAL A 504 2.883 5.408 2.407 1.00 0.00 H new ATOM 0 HB VAL A 504 3.709 5.343 5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.738 6.470 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.521 4.870 3.768 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.131 6.343 2.849 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.777 7.801 5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.085 7.730 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.130 7.171 4.962 1.00 0.00 H new ATOM 227 N LEU A 505 3.692 3.071 2.258 1.00 0.00 N ATOM 228 CA LEU A 505 4.165 1.699 2.125 1.00 0.00 C ATOM 229 C LEU A 505 5.673 1.659 1.880 1.00 0.00 C ATOM 230 O LEU A 505 6.139 1.956 0.780 1.00 0.00 O ATOM 231 CB LEU A 505 3.429 0.999 0.984 1.00 0.00 C ATOM 232 CG LEU A 505 1.904 1.049 1.082 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.276 1.056 -0.304 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.385 -0.123 1.903 1.00 0.00 C ATOM 0 H LEU A 505 3.712 3.609 1.392 1.00 0.00 H new ATOM 0 HA LEU A 505 3.959 1.176 3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.734 1.452 0.041 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.744 -0.044 0.953 1.00 0.00 H new ATOM 0 HG LEU A 505 1.622 1.973 1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.191 1.092 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 505 1.622 1.930 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.565 0.151 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.298 -0.072 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.679 -1.059 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.806 -0.078 2.907 1.00 0.00 H new ATOM 246 N PRO A 506 6.460 1.297 2.910 1.00 0.00 N ATOM 247 CA PRO A 506 7.920 1.227 2.808 1.00 0.00 C ATOM 248 C PRO A 506 8.404 0.557 1.523 1.00 0.00 C ATOM 249 O PRO A 506 9.387 0.995 0.925 1.00 0.00 O ATOM 250 CB PRO A 506 8.308 0.388 4.023 1.00 0.00 C ATOM 251 CG PRO A 506 7.257 0.687 5.035 1.00 0.00 C ATOM 252 CD PRO A 506 5.987 0.938 4.264 1.00 0.00 C ATOM 0 HA PRO A 506 8.369 2.220 2.782 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.334 -0.674 3.780 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.299 0.655 4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.134 -0.147 5.726 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.528 1.558 5.632 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.350 0.054 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.401 1.742 4.709 1.00 0.00 H new ATOM 260 N ASP A 507 7.722 -0.505 1.102 1.00 0.00 N ATOM 261 CA ASP A 507 8.114 -1.219 -0.111 1.00 0.00 C ATOM 262 C ASP A 507 6.910 -1.834 -0.820 1.00 0.00 C ATOM 263 O ASP A 507 5.767 -1.660 -0.399 1.00 0.00 O ATOM 264 CB ASP A 507 9.132 -2.309 0.227 1.00 0.00 C ATOM 265 CG ASP A 507 8.612 -3.287 1.262 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.386 -3.528 1.288 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.429 -3.812 2.046 1.00 0.00 O ATOM 0 H ASP A 507 6.904 -0.887 1.576 1.00 0.00 H new ATOM 0 HA ASP A 507 8.566 -0.495 -0.789 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.394 -2.851 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.047 -1.846 0.597 1.00 0.00 H new ATOM 272 N ILE A 508 7.185 -2.556 -1.904 1.00 0.00 N ATOM 273 CA ILE A 508 6.141 -3.208 -2.688 1.00 0.00 C ATOM 274 C ILE A 508 5.511 -4.357 -1.913 1.00 0.00 C ATOM 275 O ILE A 508 4.317 -4.625 -2.036 1.00 0.00 O ATOM 276 CB ILE A 508 6.710 -3.737 -4.026 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.691 -3.546 -5.151 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.120 -5.202 -3.917 1.00 0.00 C ATOM 279 CD1 ILE A 508 5.760 -2.184 -5.804 1.00 0.00 C ATOM 0 H ILE A 508 8.129 -2.704 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 508 5.373 -2.463 -2.896 1.00 0.00 H new ATOM 0 HB ILE A 508 7.604 -3.160 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.852 -4.312 -5.910 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.688 -3.698 -4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.515 -5.541 -4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.886 -5.309 -3.149 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.252 -5.804 -3.649 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.010 -2.120 -6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.570 -1.413 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.751 -2.036 -6.234 1.00 0.00 H new ATOM 291 N ASP A 509 6.329 -5.034 -1.119 1.00 0.00 N ATOM 292 CA ASP A 509 5.861 -6.163 -0.323 1.00 0.00 C ATOM 293 C ASP A 509 4.716 -5.736 0.591 1.00 0.00 C ATOM 294 O ASP A 509 3.660 -6.369 0.615 1.00 0.00 O ATOM 295 CB ASP A 509 7.007 -6.739 0.509 1.00 0.00 C ATOM 296 CG ASP A 509 7.834 -7.747 -0.265 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.997 -7.565 -1.489 1.00 0.00 O ATOM 298 OD2 ASP A 509 8.317 -8.718 0.354 1.00 0.00 O ATOM 0 H ASP A 509 7.321 -4.822 -1.008 1.00 0.00 H new ATOM 0 HA ASP A 509 5.497 -6.933 -1.003 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.651 -5.927 0.846 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.601 -7.215 1.401 1.00 0.00 H new ATOM 303 N THR A 510 4.927 -4.653 1.330 1.00 0.00 N ATOM 304 CA THR A 510 3.904 -4.138 2.230 1.00 0.00 C ATOM 305 C THR A 510 2.753 -3.533 1.430 1.00 0.00 C ATOM 306 O THR A 510 1.595 -3.581 1.846 1.00 0.00 O ATOM 307 CB THR A 510 4.508 -3.097 3.183 1.00 0.00 C ATOM 308 OG1 THR A 510 3.712 -2.964 4.347 1.00 0.00 O ATOM 309 CG2 THR A 510 4.656 -1.719 2.573 1.00 0.00 C ATOM 0 H THR A 510 5.795 -4.117 1.323 1.00 0.00 H new ATOM 0 HA THR A 510 3.513 -4.963 2.826 1.00 0.00 H new ATOM 0 HB THR A 510 5.503 -3.475 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.113 -2.298 4.943 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.089 -1.040 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.309 -1.775 1.702 1.00 0.00 H new ATOM 0 HG23 THR A 510 3.677 -1.348 2.270 1.00 0.00 H new ATOM 317 N LEU A 511 3.089 -2.964 0.276 1.00 0.00 N ATOM 318 CA LEU A 511 2.104 -2.344 -0.600 1.00 0.00 C ATOM 319 C LEU A 511 1.208 -3.402 -1.244 1.00 0.00 C ATOM 320 O LEU A 511 0.007 -3.193 -1.415 1.00 0.00 O ATOM 321 CB LEU A 511 2.820 -1.508 -1.672 1.00 0.00 C ATOM 322 CG LEU A 511 2.102 -1.380 -3.018 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.783 -0.641 -2.855 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.990 -0.670 -4.027 1.00 0.00 C ATOM 0 H LEU A 511 4.046 -2.920 -0.075 1.00 0.00 H new ATOM 0 HA LEU A 511 1.467 -1.687 -0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 511 2.983 -0.507 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.803 -1.945 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 511 1.888 -2.382 -3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.289 -0.561 -3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.142 -1.189 -2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 511 0.972 0.357 -2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.465 -0.587 -4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.234 0.327 -3.659 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.908 -1.240 -4.168 1.00 0.00 H new ATOM 336 N GLN A 512 1.802 -4.535 -1.597 1.00 0.00 N ATOM 337 CA GLN A 512 1.061 -5.626 -2.220 1.00 0.00 C ATOM 338 C GLN A 512 0.041 -6.214 -1.252 1.00 0.00 C ATOM 339 O GLN A 512 -1.113 -6.445 -1.615 1.00 0.00 O ATOM 340 CB GLN A 512 2.022 -6.718 -2.693 1.00 0.00 C ATOM 341 CG GLN A 512 2.539 -6.505 -4.107 1.00 0.00 C ATOM 342 CD GLN A 512 1.570 -7.001 -5.162 1.00 0.00 C ATOM 343 OE1 GLN A 512 1.643 -8.150 -5.597 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.655 -6.134 -5.580 1.00 0.00 N ATOM 0 H GLN A 512 2.795 -4.723 -1.463 1.00 0.00 H new ATOM 0 HA GLN A 512 0.527 -5.224 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.869 -6.766 -2.009 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.516 -7.682 -2.642 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.730 -5.443 -4.264 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.492 -7.021 -4.223 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.631 -5.191 -5.192 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.024 -6.411 -6.289 1.00 0.00 H new ATOM 353 N ILE A 513 0.473 -6.450 -0.018 1.00 0.00 N ATOM 354 CA ILE A 513 -0.403 -7.009 1.004 1.00 0.00 C ATOM 355 C ILE A 513 -1.454 -5.992 1.439 1.00 0.00 C ATOM 356 O ILE A 513 -2.565 -6.360 1.823 1.00 0.00 O ATOM 357 CB ILE A 513 0.396 -7.471 2.239 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.544 -8.388 1.817 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.518 -8.179 3.228 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.525 -8.681 2.931 1.00 0.00 C ATOM 0 H ILE A 513 1.424 -6.263 0.298 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.899 -7.873 0.561 1.00 0.00 H new ATOM 0 HB ILE A 513 0.818 -6.593 2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.131 -9.328 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 513 2.078 -7.929 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.061 -8.499 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.305 -7.496 3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.967 -9.050 2.750 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.312 -9.337 2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 513 2.966 -7.748 3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.005 -9.169 3.755 1.00 0.00 H new ATOM 372 N HIS A 514 -1.095 -4.715 1.375 1.00 0.00 N ATOM 373 CA HIS A 514 -2.008 -3.645 1.762 1.00 0.00 C ATOM 374 C HIS A 514 -3.144 -3.510 0.750 1.00 0.00 C ATOM 375 O HIS A 514 -4.319 -3.571 1.111 1.00 0.00 O ATOM 376 CB HIS A 514 -1.251 -2.319 1.882 1.00 0.00 C ATOM 377 CG HIS A 514 -2.137 -1.140 2.145 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.721 -0.875 3.364 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.539 -0.146 1.314 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.444 0.245 3.239 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.367 0.728 2.014 1.00 0.00 N ATOM 0 H HIS A 514 -0.179 -4.395 1.059 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.438 -3.897 2.732 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.520 -2.400 2.687 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.693 -2.145 0.962 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.261 -0.048 0.275 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.016 0.694 4.037 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.820 1.568 1.654 1.00 0.00 H new ATOM 389 N VAL A 515 -2.783 -3.326 -0.515 1.00 0.00 N ATOM 390 CA VAL A 515 -3.769 -3.179 -1.578 1.00 0.00 C ATOM 391 C VAL A 515 -4.670 -4.406 -1.667 1.00 0.00 C ATOM 392 O VAL A 515 -5.832 -4.309 -2.062 1.00 0.00 O ATOM 393 CB VAL A 515 -3.094 -2.954 -2.944 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.132 -2.645 -4.013 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.062 -1.838 -2.854 1.00 0.00 C ATOM 0 H VAL A 515 -1.814 -3.275 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.372 -2.305 -1.330 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.579 -3.872 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.634 -2.490 -4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.827 -3.480 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.680 -1.743 -3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.596 -1.694 -3.829 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.551 -0.914 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.299 -2.106 -2.123 1.00 0.00 H new ATOM 405 N MET A 516 -4.127 -5.562 -1.298 1.00 0.00 N ATOM 406 CA MET A 516 -4.883 -6.808 -1.337 1.00 0.00 C ATOM 407 C MET A 516 -5.983 -6.817 -0.281 1.00 0.00 C ATOM 408 O MET A 516 -7.024 -7.448 -0.462 1.00 0.00 O ATOM 409 CB MET A 516 -3.949 -8.001 -1.125 1.00 0.00 C ATOM 410 CG MET A 516 -3.080 -8.316 -2.332 1.00 0.00 C ATOM 411 SD MET A 516 -3.937 -9.317 -3.564 1.00 0.00 S ATOM 412 CE MET A 516 -4.130 -10.859 -2.673 1.00 0.00 C ATOM 0 H MET A 516 -3.167 -5.661 -0.969 1.00 0.00 H new ATOM 0 HA MET A 516 -5.350 -6.887 -2.319 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.306 -7.801 -0.268 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.545 -8.879 -0.878 1.00 0.00 H new ATOM 0 HG2 MET A 516 -2.752 -7.384 -2.792 1.00 0.00 H new ATOM 0 HG3 MET A 516 -2.184 -8.842 -2.002 1.00 0.00 H new ATOM 0 HE1 MET A 516 -4.200 -11.683 -3.383 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.269 -11.013 -2.022 1.00 0.00 H new ATOM 0 HE3 MET A 516 -5.038 -10.820 -2.071 1.00 0.00 H new ATOM 422 N ASP A 517 -5.746 -6.115 0.823 1.00 0.00 N ATOM 423 CA ASP A 517 -6.720 -6.046 1.907 1.00 0.00 C ATOM 424 C ASP A 517 -7.191 -4.612 2.139 1.00 0.00 C ATOM 425 O ASP A 517 -7.673 -4.277 3.221 1.00 0.00 O ATOM 426 CB ASP A 517 -6.117 -6.609 3.196 1.00 0.00 C ATOM 427 CG ASP A 517 -7.176 -7.079 4.173 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.756 -8.161 3.946 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.426 -6.363 5.166 1.00 0.00 O ATOM 0 H ASP A 517 -4.890 -5.587 0.990 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.583 -6.646 1.619 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.457 -7.441 2.952 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.503 -5.844 3.671 1.00 0.00 H new ATOM 434 N CYS A 518 -7.051 -3.770 1.119 1.00 0.00 N ATOM 435 CA CYS A 518 -7.468 -2.376 1.221 1.00 0.00 C ATOM 436 C CYS A 518 -8.837 -2.168 0.583 1.00 0.00 C ATOM 437 O CYS A 518 -9.256 -2.943 -0.277 1.00 0.00 O ATOM 438 CB CYS A 518 -6.438 -1.462 0.556 1.00 0.00 C ATOM 439 SG CYS A 518 -6.779 0.301 0.759 1.00 0.00 S ATOM 0 H CYS A 518 -6.653 -4.028 0.216 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.538 -2.122 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.453 -1.681 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.396 -1.693 -0.508 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.814 0.993 0.230 1.00 0.00 H new