USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 515 CYS SG : rot -136:sc= 1.09 USER MOD Set 1.2: A 518 CYS SG : rot 12:sc= -3.32! USER MOD Set 1.3: A 523 TYR OH : rot -154:sc= 1.26 USER MOD Set 1.4: A 536 HIS : no HD1:sc= -1.36 K(o=-1.7,f=-2.9) USER MOD Set 1.5: A 540 CYS SG : rot 48:sc= 0.602 USER MOD Set 2.1: A 504 CYS SG : rot -140:sc= -1.33 USER MOD Set 2.2: A 506 ASN : amide:sc= 0.625 K(o=6.2,f=2.3!) USER MOD Set 2.3: A 507 CYS SG : rot 148:sc= 2.12 USER MOD Set 2.4: A 524 CYS SG : rot -35:sc= 0.914 USER MOD Set 2.5: A 525 SER OG : rot -72:sc= 1.67 USER MOD Set 2.6: A 528 CYS SG : rot -120:sc= 2.16 USER MOD Single : A 502 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 178:sc= 0 (180deg=-0.003) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 1.09 K(o=1.1,f=-5.4!) USER MOD Single : A 520 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0161) USER MOD Single : A 522 ASN : amide:sc= 0.192 K(o=0.19,f=-0.45) USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.15! C(o=-2.2!,f=-1.4!) USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.118) USER MOD Single : A 537 GLN : amide:sc= -1.43! K(o=-1.4!,f=-0.17) USER MOD Single : A 538 HIS : no HD1:sc= -1.91! C(o=-1.9!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.729 4.835 -1.460 1.00 0.00 N ATOM 53 CA GLN A 502 -9.375 4.479 -1.818 1.00 0.00 C ATOM 54 C GLN A 502 -9.361 3.069 -2.377 1.00 0.00 C ATOM 55 O GLN A 502 -10.242 2.266 -2.061 1.00 0.00 O ATOM 56 CB GLN A 502 -8.468 4.588 -0.591 1.00 0.00 C ATOM 57 CG GLN A 502 -9.004 3.872 0.639 1.00 0.00 C ATOM 58 CD GLN A 502 -8.277 4.285 1.901 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.288 3.669 2.300 1.00 0.00 O ATOM 60 NE2 GLN A 502 -8.755 5.353 2.522 1.00 0.00 N ATOM 0 HA GLN A 502 -9.001 5.163 -2.580 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.488 4.180 -0.839 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.323 5.641 -0.351 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.067 4.086 0.747 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.908 2.795 0.502 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.577 5.831 2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.301 5.697 3.368 1.00 0.00 H new ATOM 69 N SER A 503 -8.385 2.773 -3.210 1.00 0.00 N ATOM 70 CA SER A 503 -8.283 1.461 -3.816 1.00 0.00 C ATOM 71 C SER A 503 -6.957 0.805 -3.468 1.00 0.00 C ATOM 72 O SER A 503 -5.900 1.410 -3.628 1.00 0.00 O ATOM 73 CB SER A 503 -8.448 1.572 -5.336 1.00 0.00 C ATOM 74 OG SER A 503 -7.712 2.671 -5.856 1.00 0.00 O ATOM 0 H SER A 503 -7.649 3.424 -3.484 1.00 0.00 H new ATOM 0 HA SER A 503 -9.081 0.833 -3.420 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.111 0.650 -5.809 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.503 1.689 -5.582 1.00 0.00 H new ATOM 0 HG SER A 503 -7.834 2.716 -6.827 1.00 0.00 H new ATOM 80 N CYS A 504 -7.021 -0.430 -2.986 1.00 0.00 N ATOM 81 CA CYS A 504 -5.830 -1.190 -2.669 1.00 0.00 C ATOM 82 C CYS A 504 -5.001 -1.322 -3.927 1.00 0.00 C ATOM 83 O CYS A 504 -5.488 -1.800 -4.950 1.00 0.00 O ATOM 84 CB CYS A 504 -6.206 -2.580 -2.137 1.00 0.00 C ATOM 85 SG CYS A 504 -4.794 -3.597 -1.575 1.00 0.00 S ATOM 0 H CYS A 504 -7.895 -0.925 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.259 -0.676 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.901 -2.459 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.736 -3.122 -2.920 1.00 0.00 H new ATOM 0 HG CYS A 504 -4.974 -4.831 -1.943 1.00 0.00 H new ATOM 90 N VAL A 505 -3.760 -0.867 -3.845 1.00 0.00 N ATOM 91 CA VAL A 505 -2.866 -0.873 -4.988 1.00 0.00 C ATOM 92 C VAL A 505 -2.670 -2.296 -5.507 1.00 0.00 C ATOM 93 O VAL A 505 -2.261 -2.503 -6.648 1.00 0.00 O ATOM 94 CB VAL A 505 -1.503 -0.230 -4.632 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.739 -1.080 -3.630 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.671 0.025 -5.879 1.00 0.00 C ATOM 0 H VAL A 505 -3.349 -0.487 -2.992 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.323 -0.276 -5.777 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.706 0.734 -4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.214 -0.603 -3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.325 -1.180 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.557 -2.067 -4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.280 0.477 -5.596 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.486 -0.919 -6.392 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.210 0.700 -6.544 1.00 0.00 H new ATOM 106 N ASN A 506 -2.996 -3.275 -4.670 1.00 0.00 N ATOM 107 CA ASN A 506 -2.861 -4.669 -5.042 1.00 0.00 C ATOM 108 C ASN A 506 -4.193 -5.249 -5.511 1.00 0.00 C ATOM 109 O ASN A 506 -4.220 -6.127 -6.372 1.00 0.00 O ATOM 110 CB ASN A 506 -2.324 -5.477 -3.856 1.00 0.00 C ATOM 111 CG ASN A 506 -2.177 -6.950 -4.173 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.170 -7.371 -4.735 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.166 -7.745 -3.798 1.00 0.00 N ATOM 0 H ASN A 506 -3.356 -3.123 -3.728 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.156 -4.732 -5.871 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.356 -5.075 -3.556 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -2.996 -5.357 -3.006 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.108 -8.748 -3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.986 -7.355 -3.333 1.00 0.00 H new ATOM 120 N CYS A 507 -5.294 -4.739 -4.965 1.00 0.00 N ATOM 121 CA CYS A 507 -6.604 -5.324 -5.232 1.00 0.00 C ATOM 122 C CYS A 507 -7.578 -4.304 -5.834 1.00 0.00 C ATOM 123 O CYS A 507 -7.745 -4.242 -7.052 1.00 0.00 O ATOM 124 CB CYS A 507 -7.184 -5.906 -3.944 1.00 0.00 C ATOM 125 SG CYS A 507 -5.988 -6.867 -2.956 1.00 0.00 S ATOM 0 H CYS A 507 -5.306 -3.931 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.468 -6.118 -5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.573 -5.092 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.029 -6.547 -4.196 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.264 -6.736 -1.692 1.00 0.00 H new ATOM 130 N GLY A 508 -8.212 -3.500 -4.981 1.00 0.00 N ATOM 131 CA GLY A 508 -9.216 -2.563 -5.457 1.00 0.00 C ATOM 132 C GLY A 508 -9.830 -1.731 -4.342 1.00 0.00 C ATOM 133 O GLY A 508 -9.278 -1.657 -3.244 1.00 0.00 O ATOM 0 H GLY A 508 -8.049 -3.481 -3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.764 -1.897 -6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.005 -3.114 -5.968 1.00 0.00 H new ATOM 137 N ARG A 509 -10.988 -1.123 -4.627 1.00 0.00 N ATOM 138 CA ARG A 509 -11.670 -0.184 -3.714 1.00 0.00 C ATOM 139 C ARG A 509 -11.941 -0.752 -2.314 1.00 0.00 C ATOM 140 O ARG A 509 -12.387 -0.025 -1.422 1.00 0.00 O ATOM 141 CB ARG A 509 -12.986 0.291 -4.335 1.00 0.00 C ATOM 142 CG ARG A 509 -13.974 -0.831 -4.613 1.00 0.00 C ATOM 143 CD ARG A 509 -15.254 -0.299 -5.233 1.00 0.00 C ATOM 144 NE ARG A 509 -16.226 -1.359 -5.492 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.525 -1.143 -5.700 1.00 0.00 C ATOM 146 NH1 ARG A 509 -18.020 0.089 -5.637 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.339 -2.159 -5.960 1.00 0.00 N ATOM 0 H ARG A 509 -11.487 -1.267 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.981 0.650 -3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.452 1.015 -3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -12.770 0.811 -5.268 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.519 -1.561 -5.283 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.207 -1.352 -3.684 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.697 0.442 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.018 0.211 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 509 -15.890 -2.322 -5.515 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.405 0.876 -5.429 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -19.015 0.248 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -17.971 -3.109 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -19.332 -1.989 -6.118 1.00 0.00 H new ATOM 161 N GLU A 510 -11.699 -2.040 -2.130 1.00 0.00 N ATOM 162 CA GLU A 510 -11.837 -2.681 -0.825 1.00 0.00 C ATOM 163 C GLU A 510 -10.774 -2.165 0.160 1.00 0.00 C ATOM 164 O GLU A 510 -10.731 -2.587 1.316 1.00 0.00 O ATOM 165 CB GLU A 510 -11.736 -4.200 -0.983 1.00 0.00 C ATOM 166 CG GLU A 510 -12.117 -4.990 0.260 1.00 0.00 C ATOM 167 CD GLU A 510 -13.564 -4.789 0.660 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.451 -5.392 0.012 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.824 -4.048 1.628 1.00 0.00 O ATOM 0 H GLU A 510 -11.403 -2.671 -2.875 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.815 -2.430 -0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.379 -4.510 -1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.714 -4.456 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.938 -6.050 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.471 -4.693 1.086 1.00 0.00 H new ATOM 176 N ALA A 511 -9.901 -1.281 -0.324 1.00 0.00 N ATOM 177 CA ALA A 511 -8.839 -0.688 0.489 1.00 0.00 C ATOM 178 C ALA A 511 -9.356 -0.162 1.823 1.00 0.00 C ATOM 179 O ALA A 511 -10.407 0.477 1.895 1.00 0.00 O ATOM 180 CB ALA A 511 -8.158 0.435 -0.264 1.00 0.00 C ATOM 0 H ALA A 511 -9.910 -0.956 -1.291 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.122 -1.482 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.371 0.864 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.723 0.045 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.889 1.206 -0.507 1.00 0.00 H new ATOM 186 N MET A 512 -8.581 -0.419 2.867 1.00 0.00 N ATOM 187 CA MET A 512 -8.957 -0.047 4.228 1.00 0.00 C ATOM 188 C MET A 512 -7.738 0.396 5.034 1.00 0.00 C ATOM 189 O MET A 512 -7.856 1.194 5.962 1.00 0.00 O ATOM 190 CB MET A 512 -9.608 -1.231 4.953 1.00 0.00 C ATOM 191 CG MET A 512 -10.906 -1.723 4.338 1.00 0.00 C ATOM 192 SD MET A 512 -12.256 -0.540 4.487 1.00 0.00 S ATOM 193 CE MET A 512 -13.606 -1.536 3.866 1.00 0.00 C ATOM 0 H MET A 512 -7.678 -0.889 2.798 1.00 0.00 H new ATOM 0 HA MET A 512 -9.664 0.779 4.151 1.00 0.00 H new ATOM 0 HB2 MET A 512 -8.898 -2.058 4.977 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.799 -0.944 5.987 1.00 0.00 H new ATOM 0 HG2 MET A 512 -10.740 -1.944 3.284 1.00 0.00 H new ATOM 0 HG3 MET A 512 -11.196 -2.658 4.818 1.00 0.00 H new ATOM 0 HE1 MET A 512 -14.534 -0.966 3.921 1.00 0.00 H new ATOM 0 HE2 MET A 512 -13.409 -1.810 2.829 1.00 0.00 H new ATOM 0 HE3 MET A 512 -13.699 -2.440 4.469 1.00 0.00 H new ATOM 203 N SER A 513 -6.569 -0.133 4.686 1.00 0.00 N ATOM 204 CA SER A 513 -5.373 0.079 5.490 1.00 0.00 C ATOM 205 C SER A 513 -4.255 0.700 4.651 1.00 0.00 C ATOM 206 O SER A 513 -4.225 0.554 3.435 1.00 0.00 O ATOM 207 CB SER A 513 -4.923 -1.242 6.111 1.00 0.00 C ATOM 208 OG SER A 513 -6.008 -1.889 6.759 1.00 0.00 O ATOM 0 H SER A 513 -6.426 -0.709 3.856 1.00 0.00 H new ATOM 0 HA SER A 513 -5.609 0.778 6.292 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.515 -1.893 5.337 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.123 -1.058 6.828 1.00 0.00 H new ATOM 0 HG SER A 513 -5.700 -2.734 7.149 1.00 0.00 H new ATOM 214 N GLU A 514 -3.343 1.391 5.310 1.00 0.00 N ATOM 215 CA GLU A 514 -2.288 2.127 4.625 1.00 0.00 C ATOM 216 C GLU A 514 -0.905 1.645 5.054 1.00 0.00 C ATOM 217 O GLU A 514 -0.761 0.955 6.065 1.00 0.00 O ATOM 218 CB GLU A 514 -2.436 3.619 4.925 1.00 0.00 C ATOM 219 CG GLU A 514 -2.297 3.971 6.392 1.00 0.00 C ATOM 220 CD GLU A 514 -2.849 5.342 6.699 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.296 6.340 6.196 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.853 5.425 7.432 1.00 0.00 O ATOM 0 H GLU A 514 -3.309 1.460 6.327 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.385 1.952 3.554 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.685 4.169 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.411 3.955 4.573 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -2.818 3.227 6.994 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.245 3.931 6.676 1.00 0.00 H new ATOM 229 N CYS A 515 0.103 2.014 4.277 1.00 0.00 N ATOM 230 CA CYS A 515 1.484 1.708 4.598 1.00 0.00 C ATOM 231 C CYS A 515 2.014 2.690 5.631 1.00 0.00 C ATOM 232 O CYS A 515 1.924 3.905 5.464 1.00 0.00 O ATOM 233 CB CYS A 515 2.357 1.747 3.331 1.00 0.00 C ATOM 234 SG CYS A 515 4.122 2.099 3.644 1.00 0.00 S ATOM 0 H CYS A 515 -0.016 2.534 3.407 1.00 0.00 H new ATOM 0 HA CYS A 515 1.525 0.702 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.275 0.789 2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.962 2.505 2.655 1.00 0.00 H new ATOM 0 HG CYS A 515 4.555 2.959 2.770 1.00 0.00 H new ATOM 239 N THR A 516 2.501 2.151 6.747 1.00 0.00 N ATOM 240 CA THR A 516 3.271 2.924 7.689 1.00 0.00 C ATOM 241 C THR A 516 4.700 3.035 7.169 1.00 0.00 C ATOM 242 O THR A 516 5.387 2.026 6.992 1.00 0.00 O ATOM 243 CB THR A 516 3.247 2.269 9.082 1.00 0.00 C ATOM 244 OG1 THR A 516 1.889 1.955 9.433 1.00 0.00 O ATOM 245 CG2 THR A 516 3.846 3.193 10.133 1.00 0.00 C ATOM 0 H THR A 516 2.369 1.175 7.012 1.00 0.00 H new ATOM 0 HA THR A 516 2.837 3.919 7.789 1.00 0.00 H new ATOM 0 HB THR A 516 3.846 1.359 9.049 1.00 0.00 H new ATOM 0 HG1 THR A 516 1.869 1.536 10.319 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.816 2.704 11.107 1.00 0.00 H new ATOM 0 HG22 THR A 516 4.880 3.419 9.872 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.272 4.119 10.174 1.00 0.00 H new ATOM 253 N GLY A 517 5.150 4.248 6.952 1.00 0.00 N ATOM 254 CA GLY A 517 6.390 4.449 6.238 1.00 0.00 C ATOM 255 C GLY A 517 6.218 5.468 5.144 1.00 0.00 C ATOM 256 O GLY A 517 6.908 6.488 5.123 1.00 0.00 O ATOM 0 H GLY A 517 4.683 5.103 7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.164 4.780 6.931 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.726 3.504 5.811 1.00 0.00 H new ATOM 260 N CYS A 518 5.289 5.199 4.236 1.00 0.00 N ATOM 261 CA CYS A 518 4.870 6.204 3.285 1.00 0.00 C ATOM 262 C CYS A 518 3.360 6.181 3.191 1.00 0.00 C ATOM 263 O CYS A 518 2.743 5.127 3.265 1.00 0.00 O ATOM 264 CB CYS A 518 5.487 5.970 1.903 1.00 0.00 C ATOM 265 SG CYS A 518 4.652 4.681 0.918 1.00 0.00 S ATOM 0 H CYS A 518 4.818 4.299 4.143 1.00 0.00 H new ATOM 0 HA CYS A 518 5.215 7.178 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.467 6.907 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.534 5.695 2.027 1.00 0.00 H new ATOM 0 HG CYS A 518 3.524 4.366 1.482 1.00 0.00 H new ATOM 270 N HIS A 519 2.758 7.332 3.017 1.00 0.00 N ATOM 271 CA HIS A 519 1.316 7.401 2.921 1.00 0.00 C ATOM 272 C HIS A 519 0.922 7.840 1.529 1.00 0.00 C ATOM 273 O HIS A 519 -0.051 8.566 1.343 1.00 0.00 O ATOM 274 CB HIS A 519 0.740 8.343 3.983 1.00 0.00 C ATOM 275 CG HIS A 519 1.040 7.904 5.388 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.128 7.258 6.197 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.174 8.005 6.118 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.692 6.982 7.357 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.935 7.423 7.338 1.00 0.00 N ATOM 0 H HIS A 519 3.237 8.229 2.939 1.00 0.00 H new ATOM 0 HA HIS A 519 0.900 6.411 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.142 9.344 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.340 8.410 3.853 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.832 7.030 5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.100 8.461 5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.215 6.478 8.185 1.00 0.00 H new ATOM 288 N LYS A 520 1.702 7.400 0.547 1.00 0.00 N ATOM 289 CA LYS A 520 1.445 7.725 -0.843 1.00 0.00 C ATOM 290 C LYS A 520 0.475 6.718 -1.455 1.00 0.00 C ATOM 291 O LYS A 520 -0.238 7.031 -2.405 1.00 0.00 O ATOM 292 CB LYS A 520 2.772 7.725 -1.623 1.00 0.00 C ATOM 293 CG LYS A 520 3.457 6.361 -1.646 1.00 0.00 C ATOM 294 CD LYS A 520 4.836 6.394 -2.297 1.00 0.00 C ATOM 295 CE LYS A 520 5.862 7.099 -1.423 1.00 0.00 C ATOM 296 NZ LYS A 520 7.230 7.026 -2.010 1.00 0.00 N ATOM 0 H LYS A 520 2.523 6.813 0.695 1.00 0.00 H new ATOM 0 HA LYS A 520 0.993 8.715 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.584 8.047 -2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.447 8.456 -1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.553 5.992 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.825 5.653 -2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.168 5.375 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.770 6.901 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 520 5.576 8.143 -1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.867 6.647 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 7.886 7.588 -1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 7.547 6.036 -2.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 7.213 7.403 -2.979 1.00 0.00 H new ATOM 310 N VAL A 521 0.447 5.511 -0.899 1.00 0.00 N ATOM 311 CA VAL A 521 -0.404 4.451 -1.431 1.00 0.00 C ATOM 312 C VAL A 521 -1.266 3.836 -0.342 1.00 0.00 C ATOM 313 O VAL A 521 -0.996 3.991 0.850 1.00 0.00 O ATOM 314 CB VAL A 521 0.411 3.324 -2.100 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.093 3.818 -3.366 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.429 2.753 -1.126 1.00 0.00 C ATOM 0 H VAL A 521 1.000 5.243 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.035 4.926 -2.183 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.279 2.529 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.660 3.003 -3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.340 4.169 -4.072 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.769 4.637 -3.119 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.995 1.960 -1.614 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.111 3.542 -0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.913 2.348 -0.256 1.00 0.00 H new ATOM 326 N ASN A 522 -2.298 3.126 -0.769 1.00 0.00 N ATOM 327 CA ASN A 522 -3.235 2.507 0.153 1.00 0.00 C ATOM 328 C ASN A 522 -3.454 1.044 -0.200 1.00 0.00 C ATOM 329 O ASN A 522 -3.399 0.655 -1.371 1.00 0.00 O ATOM 330 CB ASN A 522 -4.573 3.252 0.164 1.00 0.00 C ATOM 331 CG ASN A 522 -4.781 4.114 -1.065 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.528 5.318 -1.040 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.210 3.505 -2.155 1.00 0.00 N ATOM 0 H ASN A 522 -2.508 2.964 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.802 2.565 1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.385 2.528 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.626 3.879 1.054 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.342 4.035 -3.017 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.409 2.505 -2.136 1.00 0.00 H new ATOM 340 N TYR A 523 -3.697 0.250 0.826 1.00 0.00 N ATOM 341 CA TYR A 523 -3.896 -1.185 0.679 1.00 0.00 C ATOM 342 C TYR A 523 -5.243 -1.576 1.270 1.00 0.00 C ATOM 343 O TYR A 523 -6.006 -0.720 1.717 1.00 0.00 O ATOM 344 CB TYR A 523 -2.791 -1.958 1.404 1.00 0.00 C ATOM 345 CG TYR A 523 -1.400 -1.715 0.871 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.606 -0.696 1.382 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.872 -2.521 -0.125 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.674 -0.487 0.910 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.409 -2.322 -0.598 1.00 0.00 C ATOM 350 CZ TYR A 523 1.177 -1.304 -0.078 1.00 0.00 C ATOM 351 OH TYR A 523 2.457 -1.107 -0.537 1.00 0.00 O ATOM 0 H TYR A 523 -3.763 0.580 1.789 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.867 -1.432 -0.382 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.813 -1.691 2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.009 -3.024 1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -0.996 -0.057 2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.473 -3.318 -0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.278 0.313 1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.807 -2.961 -1.372 1.00 0.00 H new ATOM 0 HH TYR A 523 2.530 -1.441 -1.456 1.00 0.00 H new ATOM 361 N CYS A 524 -5.529 -2.869 1.314 1.00 0.00 N ATOM 362 CA CYS A 524 -6.788 -3.328 1.871 1.00 0.00 C ATOM 363 C CYS A 524 -6.531 -4.339 2.979 1.00 0.00 C ATOM 364 O CYS A 524 -7.461 -4.904 3.554 1.00 0.00 O ATOM 365 CB CYS A 524 -7.722 -3.892 0.785 1.00 0.00 C ATOM 366 SG CYS A 524 -7.398 -5.601 0.245 1.00 0.00 S ATOM 0 H CYS A 524 -4.914 -3.609 0.975 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.304 -2.471 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.746 -3.839 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.663 -3.241 -0.087 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.118 -5.827 0.264 1.00 0.00 H new ATOM 371 N SER A 525 -5.255 -4.540 3.283 1.00 0.00 N ATOM 372 CA SER A 525 -4.842 -5.402 4.375 1.00 0.00 C ATOM 373 C SER A 525 -3.350 -5.223 4.604 1.00 0.00 C ATOM 374 O SER A 525 -2.647 -4.701 3.734 1.00 0.00 O ATOM 375 CB SER A 525 -5.151 -6.871 4.065 1.00 0.00 C ATOM 376 OG SER A 525 -4.309 -7.374 3.038 1.00 0.00 O ATOM 0 H SER A 525 -4.481 -4.109 2.778 1.00 0.00 H new ATOM 0 HA SER A 525 -5.395 -5.127 5.273 1.00 0.00 H new ATOM 0 HB2 SER A 525 -5.023 -7.469 4.967 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.194 -6.969 3.763 1.00 0.00 H new ATOM 0 HG SER A 525 -4.572 -6.983 2.179 1.00 0.00 H new ATOM 382 N THR A 526 -2.863 -5.632 5.764 1.00 0.00 N ATOM 383 CA THR A 526 -1.435 -5.602 6.022 1.00 0.00 C ATOM 384 C THR A 526 -0.728 -6.650 5.162 1.00 0.00 C ATOM 385 O THR A 526 0.456 -6.522 4.848 1.00 0.00 O ATOM 386 CB THR A 526 -1.126 -5.845 7.511 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.959 -5.003 8.321 1.00 0.00 O ATOM 388 CG2 THR A 526 0.337 -5.552 7.813 1.00 0.00 C ATOM 0 H THR A 526 -3.430 -5.985 6.535 1.00 0.00 H new ATOM 0 HA THR A 526 -1.067 -4.610 5.762 1.00 0.00 H new ATOM 0 HB THR A 526 -1.327 -6.892 7.739 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.761 -5.161 9.268 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.533 -5.730 8.870 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.970 -6.204 7.212 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.557 -4.512 7.574 1.00 0.00 H new ATOM 396 N PHE A 527 -1.473 -7.681 4.765 1.00 0.00 N ATOM 397 CA PHE A 527 -0.945 -8.716 3.885 1.00 0.00 C ATOM 398 C PHE A 527 -0.568 -8.132 2.528 1.00 0.00 C ATOM 399 O PHE A 527 0.533 -8.367 2.038 1.00 0.00 O ATOM 400 CB PHE A 527 -1.965 -9.846 3.705 1.00 0.00 C ATOM 401 CG PHE A 527 -1.615 -10.799 2.599 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.594 -11.722 2.756 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.300 -10.762 1.396 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.266 -12.592 1.732 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.977 -11.625 0.371 1.00 0.00 C ATOM 406 CZ PHE A 527 -0.959 -12.543 0.539 1.00 0.00 C ATOM 0 H PHE A 527 -2.445 -7.819 5.041 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.048 -9.125 4.349 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.049 -10.401 4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -2.944 -9.412 3.503 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.049 -11.763 3.687 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.098 -10.047 1.259 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.531 -13.309 1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.519 -11.583 -0.562 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.705 -13.222 -0.262 1.00 0.00 H new ATOM 416 N CYS A 528 -1.475 -7.356 1.932 1.00 0.00 N ATOM 417 CA CYS A 528 -1.208 -6.731 0.642 1.00 0.00 C ATOM 418 C CYS A 528 0.022 -5.845 0.740 1.00 0.00 C ATOM 419 O CYS A 528 0.816 -5.765 -0.189 1.00 0.00 O ATOM 420 CB CYS A 528 -2.406 -5.913 0.173 1.00 0.00 C ATOM 421 SG CYS A 528 -3.960 -6.850 0.146 1.00 0.00 S ATOM 0 H CYS A 528 -2.394 -7.148 2.322 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.027 -7.519 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.524 -5.049 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.205 -5.530 -0.828 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.433 -6.871 -1.065 1.00 0.00 H new ATOM 426 N GLN A 529 0.175 -5.204 1.894 1.00 0.00 N ATOM 427 CA GLN A 529 1.315 -4.341 2.147 1.00 0.00 C ATOM 428 C GLN A 529 2.600 -5.164 2.110 1.00 0.00 C ATOM 429 O GLN A 529 3.566 -4.793 1.447 1.00 0.00 O ATOM 430 CB GLN A 529 1.117 -3.610 3.498 1.00 0.00 C ATOM 431 CG GLN A 529 2.178 -3.851 4.583 1.00 0.00 C ATOM 432 CD GLN A 529 3.569 -3.317 4.254 1.00 0.00 C ATOM 433 OE1 GLN A 529 4.575 -3.857 4.718 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.642 -2.267 3.457 1.00 0.00 N ATOM 0 H GLN A 529 -0.483 -5.269 2.671 1.00 0.00 H new ATOM 0 HA GLN A 529 1.397 -3.580 1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 529 1.072 -2.539 3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.147 -3.901 3.902 1.00 0.00 H new ATOM 0 HG2 GLN A 529 1.838 -3.390 5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.251 -4.923 4.767 1.00 0.00 H new ATOM 0 HE21 GLN A 529 2.789 -1.845 3.091 1.00 0.00 H new ATOM 0 HE22 GLN A 529 4.551 -1.878 3.208 1.00 0.00 H new ATOM 443 N ARG A 530 2.602 -6.286 2.814 1.00 0.00 N ATOM 444 CA ARG A 530 3.786 -7.136 2.872 1.00 0.00 C ATOM 445 C ARG A 530 4.020 -7.853 1.542 1.00 0.00 C ATOM 446 O ARG A 530 5.156 -8.160 1.176 1.00 0.00 O ATOM 447 CB ARG A 530 3.671 -8.146 4.013 1.00 0.00 C ATOM 448 CG ARG A 530 3.843 -7.536 5.390 1.00 0.00 C ATOM 449 CD ARG A 530 5.295 -7.178 5.647 1.00 0.00 C ATOM 450 NE ARG A 530 6.159 -8.357 5.586 1.00 0.00 N ATOM 451 CZ ARG A 530 7.488 -8.322 5.654 1.00 0.00 C ATOM 452 NH1 ARG A 530 8.133 -7.166 5.750 1.00 0.00 N ATOM 453 NH2 ARG A 530 8.176 -9.456 5.612 1.00 0.00 N ATOM 0 H ARG A 530 1.805 -6.629 3.350 1.00 0.00 H new ATOM 0 HA ARG A 530 4.646 -6.495 3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.696 -8.631 3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.422 -8.924 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 530 3.224 -6.643 5.476 1.00 0.00 H new ATOM 0 HG3 ARG A 530 3.498 -8.238 6.149 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.626 -6.445 4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 530 5.387 -6.709 6.627 1.00 0.00 H new ATOM 0 HE ARG A 530 5.712 -9.268 5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 530 7.610 -6.291 5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 530 9.152 -7.153 5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 530 7.686 -10.347 5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 530 9.195 -9.437 5.664 1.00 0.00 H new ATOM 467 N LYS A 531 2.937 -8.133 0.834 1.00 0.00 N ATOM 468 CA LYS A 531 3.012 -8.774 -0.473 1.00 0.00 C ATOM 469 C LYS A 531 3.560 -7.800 -1.515 1.00 0.00 C ATOM 470 O LYS A 531 4.408 -8.162 -2.333 1.00 0.00 O ATOM 471 CB LYS A 531 1.620 -9.291 -0.872 1.00 0.00 C ATOM 472 CG LYS A 531 1.547 -9.931 -2.250 1.00 0.00 C ATOM 473 CD LYS A 531 1.092 -8.933 -3.306 1.00 0.00 C ATOM 474 CE LYS A 531 1.016 -9.570 -4.684 1.00 0.00 C ATOM 475 NZ LYS A 531 2.361 -9.814 -5.266 1.00 0.00 N ATOM 0 H LYS A 531 1.988 -7.925 1.144 1.00 0.00 H new ATOM 0 HA LYS A 531 3.696 -9.621 -0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.293 -10.020 -0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.915 -8.460 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.526 -10.327 -2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.857 -10.775 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.114 -8.536 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.783 -8.090 -3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 531 0.475 -10.514 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.446 -8.923 -5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 2.259 -10.249 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 2.869 -8.911 -5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 2.897 -10.453 -4.645 1.00 0.00 H new ATOM 489 N ASP A 532 3.089 -6.561 -1.460 1.00 0.00 N ATOM 490 CA ASP A 532 3.532 -5.505 -2.371 1.00 0.00 C ATOM 491 C ASP A 532 4.930 -5.019 -1.998 1.00 0.00 C ATOM 492 O ASP A 532 5.613 -4.386 -2.799 1.00 0.00 O ATOM 493 CB ASP A 532 2.543 -4.336 -2.308 1.00 0.00 C ATOM 494 CG ASP A 532 2.809 -3.270 -3.354 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.710 -3.586 -4.561 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.097 -2.118 -2.968 1.00 0.00 O ATOM 0 H ASP A 532 2.389 -6.256 -0.784 1.00 0.00 H new ATOM 0 HA ASP A 532 3.568 -5.906 -3.384 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.530 -4.718 -2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.589 -3.883 -1.318 1.00 0.00 H new ATOM 501 N TRP A 533 5.373 -5.404 -0.801 1.00 0.00 N ATOM 502 CA TRP A 533 6.626 -4.915 -0.224 1.00 0.00 C ATOM 503 C TRP A 533 7.831 -5.221 -1.107 1.00 0.00 C ATOM 504 O TRP A 533 8.831 -4.519 -1.069 1.00 0.00 O ATOM 505 CB TRP A 533 6.844 -5.514 1.171 1.00 0.00 C ATOM 506 CG TRP A 533 8.048 -4.956 1.864 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.218 -5.605 2.125 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.209 -3.620 2.360 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.098 -4.759 2.754 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.501 -3.535 2.912 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.386 -2.489 2.395 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.989 -2.365 3.484 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.873 -1.330 2.964 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.165 -1.274 3.502 1.00 0.00 C ATOM 0 H TRP A 533 4.874 -6.063 -0.204 1.00 0.00 H new ATOM 0 HA TRP A 533 6.537 -3.831 -0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.961 -5.329 1.782 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.950 -6.595 1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.423 -6.635 1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.042 -5.002 3.055 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.388 -2.522 1.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.985 -2.320 3.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.247 -0.451 2.995 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.517 -0.351 3.939 1.00 0.00 H new ATOM 525 N LYS A 534 7.735 -6.259 -1.910 1.00 0.00 N ATOM 526 CA LYS A 534 8.855 -6.674 -2.744 1.00 0.00 C ATOM 527 C LYS A 534 9.132 -5.655 -3.846 1.00 0.00 C ATOM 528 O LYS A 534 10.281 -5.480 -4.252 1.00 0.00 O ATOM 529 CB LYS A 534 8.619 -8.075 -3.310 1.00 0.00 C ATOM 530 CG LYS A 534 8.779 -9.169 -2.264 1.00 0.00 C ATOM 531 CD LYS A 534 8.335 -10.528 -2.778 1.00 0.00 C ATOM 532 CE LYS A 534 8.763 -11.645 -1.835 1.00 0.00 C ATOM 533 NZ LYS A 534 8.313 -11.412 -0.436 1.00 0.00 N ATOM 0 H LYS A 534 6.897 -6.833 -2.007 1.00 0.00 H new ATOM 0 HA LYS A 534 9.747 -6.718 -2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.616 -8.127 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.318 -8.254 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.823 -9.223 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 534 8.198 -8.910 -1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.251 -10.540 -2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.760 -10.701 -3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.358 -12.592 -2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 534 9.849 -11.736 -1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 8.509 -12.258 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 8.824 -10.598 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 7.291 -11.217 -0.428 1.00 0.00 H new ATOM 547 N ASP A 535 8.105 -4.970 -4.318 1.00 0.00 N ATOM 548 CA ASP A 535 8.319 -3.836 -5.213 1.00 0.00 C ATOM 549 C ASP A 535 8.348 -2.563 -4.398 1.00 0.00 C ATOM 550 O ASP A 535 9.109 -1.642 -4.639 1.00 0.00 O ATOM 551 CB ASP A 535 7.196 -3.717 -6.237 1.00 0.00 C ATOM 552 CG ASP A 535 7.636 -3.041 -7.524 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.234 -1.948 -7.464 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.365 -3.598 -8.608 1.00 0.00 O ATOM 0 H ASP A 535 7.128 -5.171 -4.104 1.00 0.00 H new ATOM 0 HA ASP A 535 9.262 -3.993 -5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.815 -4.712 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.372 -3.153 -5.800 1.00 0.00 H new ATOM 559 N HIS A 536 7.497 -2.538 -3.409 1.00 0.00 N ATOM 560 CA HIS A 536 7.236 -1.345 -2.659 1.00 0.00 C ATOM 561 C HIS A 536 8.452 -0.914 -1.860 1.00 0.00 C ATOM 562 O HIS A 536 8.678 0.263 -1.698 1.00 0.00 O ATOM 563 CB HIS A 536 6.046 -1.577 -1.728 1.00 0.00 C ATOM 564 CG HIS A 536 5.496 -0.337 -1.099 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.884 0.672 -1.810 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.433 0.028 0.208 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.474 1.597 -0.933 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.778 1.247 0.297 1.00 0.00 N ATOM 0 H HIS A 536 6.963 -3.351 -3.101 1.00 0.00 H new ATOM 0 HA HIS A 536 7.001 -0.544 -3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.251 -2.066 -2.291 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.348 -2.266 -0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.827 -0.537 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 536 3.962 2.509 -1.201 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.573 1.769 1.149 1.00 0.00 H new ATOM 576 N GLN A 537 9.243 -1.862 -1.374 1.00 0.00 N ATOM 577 CA GLN A 537 10.364 -1.527 -0.490 1.00 0.00 C ATOM 578 C GLN A 537 11.360 -0.569 -1.148 1.00 0.00 C ATOM 579 O GLN A 537 11.904 0.306 -0.478 1.00 0.00 O ATOM 580 CB GLN A 537 11.080 -2.789 -0.012 1.00 0.00 C ATOM 581 CG GLN A 537 11.716 -3.600 -1.128 1.00 0.00 C ATOM 582 CD GLN A 537 12.282 -4.912 -0.630 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.456 -5.002 -0.278 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.440 -5.926 -0.560 1.00 0.00 N ATOM 0 H GLN A 537 9.136 -2.857 -1.570 1.00 0.00 H new ATOM 0 HA GLN A 537 9.939 -1.014 0.372 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.852 -2.507 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.367 -3.419 0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.973 -3.797 -1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.511 -3.016 -1.592 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.473 -5.808 -0.863 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.756 -6.828 -0.203 1.00 0.00 H new ATOM 593 N HIS A 538 11.600 -0.722 -2.447 1.00 0.00 N ATOM 594 CA HIS A 538 12.547 0.154 -3.126 1.00 0.00 C ATOM 595 C HIS A 538 11.891 1.472 -3.527 1.00 0.00 C ATOM 596 O HIS A 538 12.581 2.461 -3.778 1.00 0.00 O ATOM 597 CB HIS A 538 13.195 -0.534 -4.342 1.00 0.00 C ATOM 598 CG HIS A 538 12.320 -0.667 -5.553 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.291 0.297 -6.530 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.477 -1.662 -5.897 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.428 -0.134 -7.436 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.909 -1.321 -7.097 1.00 0.00 N ATOM 0 H HIS A 538 11.163 -1.428 -3.039 1.00 0.00 H new ATOM 0 HA HIS A 538 13.344 0.376 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.088 0.026 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.523 -1.529 -4.042 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.285 -2.562 -5.331 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.174 0.405 -8.337 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.227 -1.864 -7.627 1.00 0.00 H new ATOM 610 N ILE A 539 10.564 1.497 -3.602 1.00 0.00 N ATOM 611 CA ILE A 539 9.862 2.730 -3.937 1.00 0.00 C ATOM 612 C ILE A 539 9.490 3.503 -2.663 1.00 0.00 C ATOM 613 O ILE A 539 9.561 4.735 -2.620 1.00 0.00 O ATOM 614 CB ILE A 539 8.602 2.442 -4.812 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.369 2.050 -3.991 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.910 1.352 -5.821 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.490 3.228 -3.623 1.00 0.00 C ATOM 0 H ILE A 539 9.961 0.691 -3.438 1.00 0.00 H new ATOM 0 HA ILE A 539 10.534 3.353 -4.527 1.00 0.00 H new ATOM 0 HB ILE A 539 8.359 3.375 -5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.779 1.329 -4.557 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.694 1.550 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.026 1.157 -6.427 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.728 1.673 -6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.198 0.441 -5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.636 2.878 -3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.065 3.939 -3.030 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.136 3.716 -4.531 1.00 0.00 H new ATOM 629 N CYS A 540 9.030 2.762 -1.675 1.00 0.00 N ATOM 630 CA CYS A 540 8.605 3.316 -0.405 1.00 0.00 C ATOM 631 C CYS A 540 9.681 4.228 0.186 1.00 0.00 C ATOM 632 O CYS A 540 10.815 3.813 0.438 1.00 0.00 O ATOM 633 CB CYS A 540 8.334 2.157 0.557 1.00 0.00 C ATOM 634 SG CYS A 540 7.470 2.608 2.089 1.00 0.00 S ATOM 0 H CYS A 540 8.940 1.748 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 540 7.705 3.912 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.745 1.403 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.285 1.693 0.818 1.00 0.00 H new ATOM 0 HG CYS A 540 6.443 3.352 1.805 1.00 0.00 H new ATOM 639 N GLY A 541 9.288 5.467 0.406 1.00 0.00 N ATOM 640 CA GLY A 541 10.205 6.482 0.874 1.00 0.00 C ATOM 641 C GLY A 541 9.697 7.865 0.545 1.00 0.00 C ATOM 642 O GLY A 541 9.030 8.492 1.363 1.00 0.00 O ATOM 0 H GLY A 541 8.332 5.795 0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.339 6.387 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.183 6.332 0.417 1.00 0.00 H new