USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 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 -131:sc= 1.06 USER MOD Set 1.2: A 518 CYS SG : rot 6:sc= -1.59! USER MOD Set 1.3: A 536 HIS : no HD1:sc= -0.792 K(o=-0.84,f=-2) USER MOD Set 1.4: A 540 CYS SG : rot 54:sc= 0.477 USER MOD Set 2.1: A 504 CYS SG : rot 151:sc= -0.755 USER MOD Set 2.2: A 506 ASN : amide:sc= 0.145 K(o=4.2,f=-0.7!) USER MOD Set 2.3: A 507 CYS SG : rot -50:sc= 0.888 USER MOD Set 2.4: A 524 CYS SG : rot -136:sc= 1.7 USER MOD Set 2.5: A 525 SER OG : rot -67:sc= 1.36 USER MOD Set 2.6: A 528 CYS SG : rot 124:sc= 0.88 USER MOD Single : A 502 GLN : amide:sc= -0.901 K(o=-0.9,f=-1.6) USER MOD Single : A 503 SER OG : rot 180:sc= -0.207 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) 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= 1.16 K(o=1.2,f=-5.7!) USER MOD Single : A 520 LYS NZ :NH3+ 178:sc= -3.14! (180deg=-3.27!) USER MOD Single : A 522 ASN : amide:sc= 0.806 K(o=0.81,f=-0.26) USER MOD Single : A 523 TYR OH : rot -150:sc= 1.34 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.11) USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0875) USER MOD Single : A 537 GLN : amide:sc= -1.09! K(o=-1.1!,f=-0.11) USER MOD Single : A 538 HIS : no HD1:sc= -2.32! C(o=-2.3!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.857 4.920 -1.314 1.00 0.00 N ATOM 53 CA GLN A 502 -9.509 4.526 -1.671 1.00 0.00 C ATOM 54 C GLN A 502 -9.527 3.131 -2.279 1.00 0.00 C ATOM 55 O GLN A 502 -10.391 2.319 -1.952 1.00 0.00 O ATOM 56 CB GLN A 502 -8.578 4.560 -0.445 1.00 0.00 C ATOM 57 CG GLN A 502 -9.066 3.779 0.773 1.00 0.00 C ATOM 58 CD GLN A 502 -10.138 4.515 1.556 1.00 0.00 C ATOM 59 OE1 GLN A 502 -11.334 4.326 1.340 1.00 0.00 O ATOM 60 NE2 GLN A 502 -9.716 5.376 2.460 1.00 0.00 N ATOM 0 HA GLN A 502 -9.124 5.235 -2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.604 4.169 -0.739 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.429 5.599 -0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.458 2.816 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.220 3.574 1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.716 5.507 2.612 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -10.389 5.912 3.008 1.00 0.00 H new ATOM 69 N SER A 503 -8.598 2.865 -3.178 1.00 0.00 N ATOM 70 CA SER A 503 -8.498 1.555 -3.803 1.00 0.00 C ATOM 71 C SER A 503 -7.162 0.911 -3.467 1.00 0.00 C ATOM 72 O SER A 503 -6.118 1.541 -3.595 1.00 0.00 O ATOM 73 CB SER A 503 -8.658 1.687 -5.316 1.00 0.00 C ATOM 74 OG SER A 503 -9.891 2.308 -5.638 1.00 0.00 O ATOM 0 H SER A 503 -7.900 3.538 -3.494 1.00 0.00 H new ATOM 0 HA SER A 503 -9.295 0.918 -3.419 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.833 2.272 -5.724 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.610 0.701 -5.779 1.00 0.00 H new ATOM 0 HG SER A 503 -9.974 2.385 -6.611 1.00 0.00 H new ATOM 80 N CYS A 504 -7.200 -0.341 -3.035 1.00 0.00 N ATOM 81 CA CYS A 504 -5.989 -1.059 -2.683 1.00 0.00 C ATOM 82 C CYS A 504 -5.089 -1.147 -3.903 1.00 0.00 C ATOM 83 O CYS A 504 -5.502 -1.631 -4.959 1.00 0.00 O ATOM 84 CB CYS A 504 -6.338 -2.457 -2.177 1.00 0.00 C ATOM 85 SG CYS A 504 -4.938 -3.406 -1.513 1.00 0.00 S ATOM 0 H CYS A 504 -8.059 -0.879 -2.921 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.466 -0.527 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.097 -2.367 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.785 -3.022 -2.995 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.366 -4.235 -0.608 1.00 0.00 H new ATOM 90 N VAL A 505 -3.873 -0.653 -3.753 1.00 0.00 N ATOM 91 CA VAL A 505 -2.920 -0.625 -4.848 1.00 0.00 C ATOM 92 C VAL A 505 -2.533 -2.042 -5.268 1.00 0.00 C ATOM 93 O VAL A 505 -2.066 -2.262 -6.386 1.00 0.00 O ATOM 94 CB VAL A 505 -1.656 0.186 -4.467 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.898 -0.482 -3.331 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.748 0.387 -5.672 1.00 0.00 C ATOM 0 H VAL A 505 -3.521 -0.264 -2.878 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.401 -0.132 -5.693 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.986 1.167 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 505 -0.016 0.109 -3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.543 -0.553 -2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.591 -1.482 -3.637 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.131 0.959 -5.374 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.435 -0.583 -6.058 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.288 0.929 -6.448 1.00 0.00 H new ATOM 106 N ASN A 506 -2.749 -3.010 -4.382 1.00 0.00 N ATOM 107 CA ASN A 506 -2.356 -4.376 -4.669 1.00 0.00 C ATOM 108 C ASN A 506 -3.524 -5.199 -5.210 1.00 0.00 C ATOM 109 O ASN A 506 -3.324 -6.059 -6.068 1.00 0.00 O ATOM 110 CB ASN A 506 -1.761 -5.031 -3.420 1.00 0.00 C ATOM 111 CG ASN A 506 -1.202 -6.414 -3.697 1.00 0.00 C ATOM 112 OD1 ASN A 506 -0.075 -6.557 -4.163 1.00 0.00 O ATOM 113 ND2 ASN A 506 -1.965 -7.443 -3.369 1.00 0.00 N ATOM 0 H ASN A 506 -3.189 -2.872 -3.472 1.00 0.00 H new ATOM 0 HA ASN A 506 -1.593 -4.347 -5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -0.969 -4.396 -3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -2.529 -5.101 -2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -1.622 -8.395 -3.501 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -2.896 -7.285 -2.984 1.00 0.00 H new ATOM 120 N CYS A 507 -4.747 -4.947 -4.738 1.00 0.00 N ATOM 121 CA CYS A 507 -5.869 -5.732 -5.224 1.00 0.00 C ATOM 122 C CYS A 507 -7.029 -4.862 -5.749 1.00 0.00 C ATOM 123 O CYS A 507 -7.200 -4.753 -6.965 1.00 0.00 O ATOM 124 CB CYS A 507 -6.319 -6.765 -4.172 1.00 0.00 C ATOM 125 SG CYS A 507 -7.161 -6.120 -2.689 1.00 0.00 S ATOM 0 H CYS A 507 -4.975 -4.233 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 507 -5.520 -6.290 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -6.987 -7.476 -4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.441 -7.323 -3.848 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.462 -5.149 -2.181 1.00 0.00 H new ATOM 130 N GLY A 508 -7.816 -4.235 -4.873 1.00 0.00 N ATOM 131 CA GLY A 508 -8.982 -3.493 -5.353 1.00 0.00 C ATOM 132 C GLY A 508 -9.556 -2.507 -4.344 1.00 0.00 C ATOM 133 O GLY A 508 -9.004 -2.324 -3.267 1.00 0.00 O ATOM 0 H GLY A 508 -7.676 -4.224 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.706 -2.950 -6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -9.760 -4.203 -5.633 1.00 0.00 H new ATOM 137 N ARG A 509 -10.676 -1.869 -4.711 1.00 0.00 N ATOM 138 CA ARG A 509 -11.348 -0.837 -3.891 1.00 0.00 C ATOM 139 C ARG A 509 -11.672 -1.283 -2.466 1.00 0.00 C ATOM 140 O ARG A 509 -12.083 -0.472 -1.642 1.00 0.00 O ATOM 141 CB ARG A 509 -12.654 -0.421 -4.558 1.00 0.00 C ATOM 142 CG ARG A 509 -12.499 0.105 -5.969 1.00 0.00 C ATOM 143 CD ARG A 509 -13.854 0.354 -6.600 1.00 0.00 C ATOM 144 NE ARG A 509 -13.740 0.935 -7.935 1.00 0.00 N ATOM 145 CZ ARG A 509 -14.768 1.406 -8.635 1.00 0.00 C ATOM 146 NH1 ARG A 509 -16.004 1.342 -8.143 1.00 0.00 N ATOM 147 NH2 ARG A 509 -14.557 1.928 -9.835 1.00 0.00 N ATOM 0 H ARG A 509 -11.151 -2.053 -5.595 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.640 -0.011 -3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.327 -1.278 -4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.130 0.347 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -11.923 1.030 -5.956 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -11.939 -0.611 -6.570 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -14.404 -0.585 -6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -14.433 1.022 -5.963 1.00 0.00 H new ATOM 0 HE ARG A 509 -12.813 0.983 -8.357 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.166 0.930 -7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -16.788 1.705 -8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -13.611 1.966 -10.215 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -15.340 2.291 -10.378 1.00 0.00 H new ATOM 161 N GLU A 510 -11.511 -2.562 -2.200 1.00 0.00 N ATOM 162 CA GLU A 510 -11.729 -3.124 -0.870 1.00 0.00 C ATOM 163 C GLU A 510 -10.766 -2.520 0.175 1.00 0.00 C ATOM 164 O GLU A 510 -10.781 -2.913 1.341 1.00 0.00 O ATOM 165 CB GLU A 510 -11.610 -4.648 -0.925 1.00 0.00 C ATOM 166 CG GLU A 510 -12.457 -5.349 0.123 1.00 0.00 C ATOM 167 CD GLU A 510 -12.810 -6.768 -0.259 1.00 0.00 C ATOM 168 OE1 GLU A 510 -13.666 -6.953 -1.152 1.00 0.00 O ATOM 169 OE2 GLU A 510 -12.257 -7.703 0.352 1.00 0.00 O ATOM 0 H GLU A 510 -11.225 -3.249 -2.897 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.738 -2.863 -0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.907 -4.994 -1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.566 -4.930 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.920 -5.356 1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -13.374 -4.782 0.281 1.00 0.00 H new ATOM 176 N ALA A 511 -9.913 -1.592 -0.280 1.00 0.00 N ATOM 177 CA ALA A 511 -8.926 -0.898 0.559 1.00 0.00 C ATOM 178 C ALA A 511 -9.497 -0.378 1.884 1.00 0.00 C ATOM 179 O ALA A 511 -10.708 -0.240 2.058 1.00 0.00 O ATOM 180 CB ALA A 511 -8.320 0.271 -0.209 1.00 0.00 C ATOM 0 H ALA A 511 -9.889 -1.298 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.168 -1.641 0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.590 0.780 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.829 -0.100 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.108 0.970 -0.489 1.00 0.00 H new ATOM 186 N MET A 512 -8.577 -0.057 2.794 1.00 0.00 N ATOM 187 CA MET A 512 -8.910 0.421 4.138 1.00 0.00 C ATOM 188 C MET A 512 -7.644 0.743 4.937 1.00 0.00 C ATOM 189 O MET A 512 -7.655 1.617 5.804 1.00 0.00 O ATOM 190 CB MET A 512 -9.728 -0.613 4.917 1.00 0.00 C ATOM 191 CG MET A 512 -10.150 -0.108 6.288 1.00 0.00 C ATOM 192 SD MET A 512 -10.969 -1.354 7.294 1.00 0.00 S ATOM 193 CE MET A 512 -11.260 -0.401 8.780 1.00 0.00 C ATOM 0 H MET A 512 -7.574 -0.121 2.619 1.00 0.00 H new ATOM 0 HA MET A 512 -9.504 1.326 4.009 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.615 -0.878 4.342 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.140 -1.524 5.034 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.270 0.255 6.819 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.819 0.743 6.162 1.00 0.00 H new ATOM 0 HE1 MET A 512 -11.765 -1.024 9.518 1.00 0.00 H new ATOM 0 HE2 MET A 512 -10.308 -0.058 9.185 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.885 0.460 8.543 1.00 0.00 H new ATOM 203 N SER A 513 -6.545 0.068 4.631 1.00 0.00 N ATOM 204 CA SER A 513 -5.346 0.197 5.446 1.00 0.00 C ATOM 205 C SER A 513 -4.195 0.728 4.600 1.00 0.00 C ATOM 206 O SER A 513 -4.191 0.584 3.385 1.00 0.00 O ATOM 207 CB SER A 513 -4.999 -1.148 6.100 1.00 0.00 C ATOM 208 OG SER A 513 -4.009 -1.013 7.105 1.00 0.00 O ATOM 0 H SER A 513 -6.458 -0.566 3.836 1.00 0.00 H new ATOM 0 HA SER A 513 -5.529 0.913 6.247 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.899 -1.582 6.535 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.647 -1.842 5.336 1.00 0.00 H new ATOM 0 HG SER A 513 -3.819 -1.891 7.497 1.00 0.00 H new ATOM 214 N GLU A 514 -3.236 1.363 5.239 1.00 0.00 N ATOM 215 CA GLU A 514 -2.176 2.059 4.525 1.00 0.00 C ATOM 216 C GLU A 514 -0.791 1.582 4.955 1.00 0.00 C ATOM 217 O GLU A 514 -0.637 0.953 6.007 1.00 0.00 O ATOM 218 CB GLU A 514 -2.318 3.563 4.771 1.00 0.00 C ATOM 219 CG GLU A 514 -2.502 3.944 6.226 1.00 0.00 C ATOM 220 CD GLU A 514 -3.081 5.333 6.376 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.312 6.313 6.314 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.314 5.452 6.545 1.00 0.00 O ATOM 0 H GLU A 514 -3.165 1.414 6.255 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.274 1.840 3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.432 4.067 4.385 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.170 3.933 4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.160 3.222 6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.541 3.894 6.739 1.00 0.00 H new ATOM 229 N CYS A 515 0.208 1.884 4.134 1.00 0.00 N ATOM 230 CA CYS A 515 1.597 1.598 4.469 1.00 0.00 C ATOM 231 C CYS A 515 2.084 2.565 5.528 1.00 0.00 C ATOM 232 O CYS A 515 1.927 3.780 5.409 1.00 0.00 O ATOM 233 CB CYS A 515 2.512 1.688 3.234 1.00 0.00 C ATOM 234 SG CYS A 515 4.211 2.266 3.616 1.00 0.00 S ATOM 0 H CYS A 515 0.080 2.330 3.226 1.00 0.00 H new ATOM 0 HA CYS A 515 1.640 0.577 4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.569 0.707 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 515 2.062 2.365 2.508 1.00 0.00 H new ATOM 0 HG CYS A 515 4.542 3.215 2.791 1.00 0.00 H new ATOM 239 N THR A 516 2.608 2.008 6.614 1.00 0.00 N ATOM 240 CA THR A 516 3.369 2.771 7.570 1.00 0.00 C ATOM 241 C THR A 516 4.781 2.962 7.034 1.00 0.00 C ATOM 242 O THR A 516 5.497 1.994 6.774 1.00 0.00 O ATOM 243 CB THR A 516 3.400 2.062 8.934 1.00 0.00 C ATOM 244 OG1 THR A 516 2.051 1.793 9.351 1.00 0.00 O ATOM 245 CG2 THR A 516 4.102 2.918 9.976 1.00 0.00 C ATOM 0 H THR A 516 2.513 1.020 6.847 1.00 0.00 H new ATOM 0 HA THR A 516 2.898 3.743 7.714 1.00 0.00 H new ATOM 0 HB THR A 516 3.954 1.129 8.835 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.061 1.339 10.220 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.110 2.394 10.932 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.127 3.110 9.658 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.573 3.864 10.086 1.00 0.00 H new ATOM 253 N GLY A 517 5.174 4.206 6.876 1.00 0.00 N ATOM 254 CA GLY A 517 6.417 4.511 6.207 1.00 0.00 C ATOM 255 C GLY A 517 6.214 5.582 5.174 1.00 0.00 C ATOM 256 O GLY A 517 6.937 6.580 5.156 1.00 0.00 O ATOM 0 H GLY A 517 4.652 5.020 7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.158 4.838 6.937 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.811 3.612 5.733 1.00 0.00 H new ATOM 260 N CYS A 518 5.220 5.380 4.320 1.00 0.00 N ATOM 261 CA CYS A 518 4.786 6.417 3.411 1.00 0.00 C ATOM 262 C CYS A 518 3.272 6.353 3.276 1.00 0.00 C ATOM 263 O CYS A 518 2.689 5.275 3.292 1.00 0.00 O ATOM 264 CB CYS A 518 5.449 6.257 2.045 1.00 0.00 C ATOM 265 SG CYS A 518 4.693 4.978 0.990 1.00 0.00 S ATOM 0 H CYS A 518 4.702 4.505 4.242 1.00 0.00 H new ATOM 0 HA CYS A 518 5.079 7.388 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.411 7.212 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.502 6.015 2.191 1.00 0.00 H new ATOM 0 HG CYS A 518 3.625 4.514 1.568 1.00 0.00 H new ATOM 270 N HIS A 519 2.634 7.493 3.136 1.00 0.00 N ATOM 271 CA HIS A 519 1.183 7.524 3.059 1.00 0.00 C ATOM 272 C HIS A 519 0.749 8.008 1.690 1.00 0.00 C ATOM 273 O HIS A 519 -0.224 8.748 1.546 1.00 0.00 O ATOM 274 CB HIS A 519 0.600 8.398 4.174 1.00 0.00 C ATOM 275 CG HIS A 519 0.965 7.915 5.549 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.119 7.176 6.349 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.108 8.058 6.256 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.729 6.887 7.481 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.937 7.410 7.450 1.00 0.00 N ATOM 0 H HIS A 519 3.087 8.405 3.073 1.00 0.00 H new ATOM 0 HA HIS A 519 0.798 6.514 3.201 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.954 9.421 4.049 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.486 8.422 4.079 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.831 6.897 6.103 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.994 8.587 5.937 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.309 6.317 8.297 1.00 0.00 H new ATOM 288 N LYS A 520 1.496 7.578 0.684 1.00 0.00 N ATOM 289 CA LYS A 520 1.204 7.929 -0.692 1.00 0.00 C ATOM 290 C LYS A 520 0.360 6.852 -1.347 1.00 0.00 C ATOM 291 O LYS A 520 -0.306 7.100 -2.348 1.00 0.00 O ATOM 292 CB LYS A 520 2.497 8.127 -1.485 1.00 0.00 C ATOM 293 CG LYS A 520 3.404 6.906 -1.481 1.00 0.00 C ATOM 294 CD LYS A 520 4.676 7.137 -2.283 1.00 0.00 C ATOM 295 CE LYS A 520 5.444 8.354 -1.780 1.00 0.00 C ATOM 296 NZ LYS A 520 5.647 8.321 -0.304 1.00 0.00 N ATOM 0 H LYS A 520 2.315 6.981 0.800 1.00 0.00 H new ATOM 0 HA LYS A 520 0.646 8.865 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.247 8.381 -2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.042 8.976 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.665 6.652 -0.454 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.865 6.053 -1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.312 6.254 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.424 7.274 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 520 6.413 8.401 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 520 4.902 9.260 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.202 9.150 -0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 4.723 8.337 0.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 6.157 7.453 -0.043 1.00 0.00 H new ATOM 310 N VAL A 521 0.393 5.646 -0.794 1.00 0.00 N ATOM 311 CA VAL A 521 -0.357 4.532 -1.348 1.00 0.00 C ATOM 312 C VAL A 521 -1.337 3.983 -0.324 1.00 0.00 C ATOM 313 O VAL A 521 -1.184 4.201 0.879 1.00 0.00 O ATOM 314 CB VAL A 521 0.568 3.383 -1.810 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.451 3.825 -2.968 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.418 2.884 -0.650 1.00 0.00 C ATOM 0 H VAL A 521 0.934 5.417 0.040 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.895 4.919 -2.214 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.060 2.563 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.092 2.998 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.825 4.128 -3.807 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.069 4.666 -2.654 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.063 2.075 -0.993 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.031 3.701 -0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.769 2.518 0.145 1.00 0.00 H new ATOM 326 N ASN A 522 -2.337 3.270 -0.805 1.00 0.00 N ATOM 327 CA ASN A 522 -3.333 2.667 0.066 1.00 0.00 C ATOM 328 C ASN A 522 -3.520 1.196 -0.263 1.00 0.00 C ATOM 329 O ASN A 522 -3.423 0.777 -1.416 1.00 0.00 O ATOM 330 CB ASN A 522 -4.681 3.396 -0.030 1.00 0.00 C ATOM 331 CG ASN A 522 -4.803 4.275 -1.259 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.576 5.483 -1.204 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.142 3.672 -2.384 1.00 0.00 N ATOM 0 H ASN A 522 -2.483 3.092 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.965 2.759 1.088 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.484 2.659 -0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.819 4.009 0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.223 4.210 -3.247 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.322 2.668 -2.390 1.00 0.00 H new ATOM 340 N TYR A 523 -3.785 0.427 0.775 1.00 0.00 N ATOM 341 CA TYR A 523 -4.014 -0.998 0.651 1.00 0.00 C ATOM 342 C TYR A 523 -5.344 -1.333 1.305 1.00 0.00 C ATOM 343 O TYR A 523 -6.097 -0.436 1.678 1.00 0.00 O ATOM 344 CB TYR A 523 -2.902 -1.802 1.337 1.00 0.00 C ATOM 345 CG TYR A 523 -1.510 -1.559 0.803 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.727 -0.528 1.303 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.969 -2.376 -0.181 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.556 -0.319 0.840 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.317 -2.177 -0.642 1.00 0.00 C ATOM 350 CZ TYR A 523 1.074 -1.146 -0.132 1.00 0.00 C ATOM 351 OH TYR A 523 2.358 -0.946 -0.584 1.00 0.00 O ATOM 0 H TYR A 523 -3.848 0.775 1.732 1.00 0.00 H new ATOM 0 HA TYR A 523 -4.022 -1.261 -0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.911 -1.569 2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.131 -2.863 1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.128 0.121 2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.563 -3.179 -0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.151 0.489 1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.728 -2.828 -1.400 1.00 0.00 H new ATOM 0 HH TYR A 523 2.424 -1.234 -1.518 1.00 0.00 H new ATOM 361 N CYS A 524 -5.619 -2.605 1.485 1.00 0.00 N ATOM 362 CA CYS A 524 -6.838 -3.020 2.147 1.00 0.00 C ATOM 363 C CYS A 524 -6.496 -3.664 3.483 1.00 0.00 C ATOM 364 O CYS A 524 -7.140 -3.409 4.502 1.00 0.00 O ATOM 365 CB CYS A 524 -7.605 -4.000 1.264 1.00 0.00 C ATOM 366 SG CYS A 524 -6.727 -5.567 0.968 1.00 0.00 S ATOM 0 H CYS A 524 -5.017 -3.371 1.183 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.469 -2.149 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.567 -4.216 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.813 -3.524 0.306 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.824 -5.889 -0.288 1.00 0.00 H new ATOM 371 N SER A 525 -5.448 -4.473 3.457 1.00 0.00 N ATOM 372 CA SER A 525 -5.016 -5.237 4.606 1.00 0.00 C ATOM 373 C SER A 525 -3.496 -5.220 4.698 1.00 0.00 C ATOM 374 O SER A 525 -2.818 -4.747 3.780 1.00 0.00 O ATOM 375 CB SER A 525 -5.518 -6.680 4.480 1.00 0.00 C ATOM 376 OG SER A 525 -5.227 -7.201 3.193 1.00 0.00 O ATOM 0 H SER A 525 -4.871 -4.616 2.628 1.00 0.00 H new ATOM 0 HA SER A 525 -5.428 -4.792 5.511 1.00 0.00 H new ATOM 0 HB2 SER A 525 -5.050 -7.301 5.244 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.593 -6.713 4.657 1.00 0.00 H new ATOM 0 HG SER A 525 -5.753 -6.722 2.519 1.00 0.00 H new ATOM 382 N THR A 526 -2.960 -5.742 5.789 1.00 0.00 N ATOM 383 CA THR A 526 -1.518 -5.854 5.948 1.00 0.00 C ATOM 384 C THR A 526 -0.951 -6.873 4.957 1.00 0.00 C ATOM 385 O THR A 526 0.212 -6.790 4.558 1.00 0.00 O ATOM 386 CB THR A 526 -1.155 -6.266 7.389 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.806 -5.388 8.319 1.00 0.00 O ATOM 388 CG2 THR A 526 0.348 -6.220 7.619 1.00 0.00 C ATOM 0 H THR A 526 -3.501 -6.095 6.578 1.00 0.00 H new ATOM 0 HA THR A 526 -1.079 -4.877 5.745 1.00 0.00 H new ATOM 0 HB THR A 526 -1.492 -7.291 7.541 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.576 -5.652 9.234 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.568 -6.516 8.645 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.843 -6.904 6.930 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.711 -5.207 7.448 1.00 0.00 H new ATOM 396 N PHE A 527 -1.789 -7.821 4.546 1.00 0.00 N ATOM 397 CA PHE A 527 -1.379 -8.855 3.605 1.00 0.00 C ATOM 398 C PHE A 527 -0.936 -8.251 2.271 1.00 0.00 C ATOM 399 O PHE A 527 0.152 -8.561 1.786 1.00 0.00 O ATOM 400 CB PHE A 527 -2.523 -9.849 3.382 1.00 0.00 C ATOM 401 CG PHE A 527 -2.288 -10.791 2.237 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.392 -11.841 2.355 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.947 -10.608 1.034 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.167 -12.700 1.296 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.724 -11.460 -0.030 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.831 -12.505 0.101 1.00 0.00 C ATOM 0 H PHE A 527 -2.759 -7.893 4.852 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.526 -9.381 4.034 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.672 -10.428 4.293 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.444 -9.295 3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.863 -11.990 3.285 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.644 -9.790 0.926 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.474 -13.521 1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -3.247 -11.309 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.652 -13.170 -0.731 1.00 0.00 H new ATOM 416 N CYS A 528 -1.753 -7.376 1.688 1.00 0.00 N ATOM 417 CA CYS A 528 -1.375 -6.732 0.436 1.00 0.00 C ATOM 418 C CYS A 528 -0.164 -5.831 0.653 1.00 0.00 C ATOM 419 O CYS A 528 0.689 -5.709 -0.218 1.00 0.00 O ATOM 420 CB CYS A 528 -2.524 -5.925 -0.164 1.00 0.00 C ATOM 421 SG CYS A 528 -3.864 -6.895 -0.942 1.00 0.00 S ATOM 0 H CYS A 528 -2.664 -7.102 2.055 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.122 -7.521 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.958 -5.309 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.113 -5.246 -0.911 1.00 0.00 H new ATOM 0 HG CYS A 528 -5.002 -6.576 -0.400 1.00 0.00 H new ATOM 426 N GLN A 529 -0.099 -5.207 1.825 1.00 0.00 N ATOM 427 CA GLN A 529 1.006 -4.322 2.174 1.00 0.00 C ATOM 428 C GLN A 529 2.330 -5.080 2.116 1.00 0.00 C ATOM 429 O GLN A 529 3.295 -4.617 1.509 1.00 0.00 O ATOM 430 CB GLN A 529 0.753 -3.728 3.572 1.00 0.00 C ATOM 431 CG GLN A 529 1.988 -3.461 4.436 1.00 0.00 C ATOM 432 CD GLN A 529 2.757 -2.197 4.076 1.00 0.00 C ATOM 433 OE1 GLN A 529 3.237 -1.491 4.961 1.00 0.00 O ATOM 434 NE2 GLN A 529 2.953 -1.942 2.797 1.00 0.00 N ATOM 0 H GLN A 529 -0.806 -5.300 2.555 1.00 0.00 H new ATOM 0 HA GLN A 529 1.069 -3.504 1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.212 -2.789 3.451 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.096 -4.406 4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 529 1.678 -3.396 5.479 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.661 -4.314 4.356 1.00 0.00 H new ATOM 0 HE21 GLN A 529 2.541 -2.547 2.087 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.517 -1.139 2.518 1.00 0.00 H new ATOM 443 N ARG A 530 2.359 -6.249 2.737 1.00 0.00 N ATOM 444 CA ARG A 530 3.560 -7.069 2.754 1.00 0.00 C ATOM 445 C ARG A 530 3.801 -7.717 1.386 1.00 0.00 C ATOM 446 O ARG A 530 4.941 -7.959 0.988 1.00 0.00 O ATOM 447 CB ARG A 530 3.467 -8.123 3.856 1.00 0.00 C ATOM 448 CG ARG A 530 4.642 -9.081 3.897 1.00 0.00 C ATOM 449 CD ARG A 530 4.456 -10.132 4.977 1.00 0.00 C ATOM 450 NE ARG A 530 5.473 -11.177 4.908 1.00 0.00 N ATOM 451 CZ ARG A 530 5.376 -12.344 5.538 1.00 0.00 C ATOM 452 NH1 ARG A 530 4.351 -12.578 6.349 1.00 0.00 N ATOM 453 NH2 ARG A 530 6.313 -13.269 5.372 1.00 0.00 N ATOM 0 H ARG A 530 1.565 -6.651 3.236 1.00 0.00 H new ATOM 0 HA ARG A 530 4.414 -6.426 2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.389 -7.620 4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.550 -8.696 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.752 -9.567 2.928 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.561 -8.525 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.493 -9.655 5.956 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.468 -10.581 4.878 1.00 0.00 H new ATOM 0 HE ARG A 530 6.305 -11.002 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 530 3.638 -11.862 6.489 1.00 0.00 H new ATOM 0 HH12 ARG A 530 4.277 -13.473 6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 530 7.109 -13.085 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 530 6.238 -14.164 5.856 1.00 0.00 H new ATOM 467 N LYS A 531 2.718 -8.002 0.674 1.00 0.00 N ATOM 468 CA LYS A 531 2.809 -8.626 -0.643 1.00 0.00 C ATOM 469 C LYS A 531 3.376 -7.632 -1.661 1.00 0.00 C ATOM 470 O LYS A 531 4.241 -7.976 -2.470 1.00 0.00 O ATOM 471 CB LYS A 531 1.417 -9.124 -1.072 1.00 0.00 C ATOM 472 CG LYS A 531 1.413 -10.092 -2.251 1.00 0.00 C ATOM 473 CD LYS A 531 1.548 -9.378 -3.587 1.00 0.00 C ATOM 474 CE LYS A 531 1.517 -10.356 -4.749 1.00 0.00 C ATOM 475 NZ LYS A 531 1.588 -9.659 -6.058 1.00 0.00 N ATOM 0 H LYS A 531 1.765 -7.812 0.985 1.00 0.00 H new ATOM 0 HA LYS A 531 3.485 -9.480 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 531 0.944 -9.611 -0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.802 -8.261 -1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.232 -10.802 -2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.488 -10.668 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.740 -8.655 -3.697 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.482 -8.817 -3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.352 -11.051 -4.662 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.603 -10.948 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 1.564 -10.360 -6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.777 -9.014 -6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 2.472 -9.114 -6.114 1.00 0.00 H new ATOM 489 N ASP A 532 2.900 -6.395 -1.594 1.00 0.00 N ATOM 490 CA ASP A 532 3.362 -5.328 -2.478 1.00 0.00 C ATOM 491 C ASP A 532 4.743 -4.838 -2.063 1.00 0.00 C ATOM 492 O ASP A 532 5.431 -4.168 -2.829 1.00 0.00 O ATOM 493 CB ASP A 532 2.362 -4.167 -2.443 1.00 0.00 C ATOM 494 CG ASP A 532 2.672 -3.078 -3.453 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.665 -3.372 -4.668 1.00 0.00 O ATOM 496 OD2 ASP A 532 2.888 -1.918 -3.039 1.00 0.00 O ATOM 0 H ASP A 532 2.185 -6.102 -0.928 1.00 0.00 H new ATOM 0 HA ASP A 532 3.432 -5.721 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.360 -4.553 -2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.354 -3.734 -1.443 1.00 0.00 H new ATOM 501 N TRP A 533 5.166 -5.237 -0.866 1.00 0.00 N ATOM 502 CA TRP A 533 6.432 -4.782 -0.291 1.00 0.00 C ATOM 503 C TRP A 533 7.625 -5.152 -1.178 1.00 0.00 C ATOM 504 O TRP A 533 8.646 -4.481 -1.169 1.00 0.00 O ATOM 505 CB TRP A 533 6.619 -5.366 1.111 1.00 0.00 C ATOM 506 CG TRP A 533 7.827 -4.819 1.807 1.00 0.00 C ATOM 507 CD1 TRP A 533 8.988 -5.483 2.089 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.000 -3.482 2.288 1.00 0.00 C ATOM 509 NE1 TRP A 533 9.872 -4.635 2.711 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.288 -3.403 2.848 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.191 -2.343 2.302 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.789 -2.232 3.405 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.687 -1.180 2.858 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.976 -1.132 3.406 1.00 0.00 C ATOM 0 H TRP A 533 4.646 -5.881 -0.270 1.00 0.00 H new ATOM 0 HA TRP A 533 6.391 -3.695 -0.226 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.733 -5.155 1.710 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.705 -6.450 1.040 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.182 -6.520 1.857 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.812 -4.883 3.021 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.195 -2.371 1.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.784 -2.192 3.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.071 -0.293 2.871 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.334 -0.209 3.837 1.00 0.00 H new ATOM 525 N LYS A 534 7.477 -6.214 -1.949 1.00 0.00 N ATOM 526 CA LYS A 534 8.525 -6.662 -2.865 1.00 0.00 C ATOM 527 C LYS A 534 8.850 -5.584 -3.895 1.00 0.00 C ATOM 528 O LYS A 534 10.011 -5.420 -4.268 1.00 0.00 O ATOM 529 CB LYS A 534 8.119 -7.964 -3.554 1.00 0.00 C ATOM 530 CG LYS A 534 7.830 -9.104 -2.588 1.00 0.00 C ATOM 531 CD LYS A 534 7.359 -10.354 -3.317 1.00 0.00 C ATOM 532 CE LYS A 534 8.398 -10.860 -4.301 1.00 0.00 C ATOM 533 NZ LYS A 534 9.655 -11.281 -3.625 1.00 0.00 N ATOM 0 H LYS A 534 6.636 -6.791 -1.963 1.00 0.00 H new ATOM 0 HA LYS A 534 9.426 -6.850 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.233 -7.782 -4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 534 8.915 -8.269 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.729 -9.333 -2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.069 -8.791 -1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.136 -11.136 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 534 6.432 -10.137 -3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 534 7.988 -11.702 -4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 534 8.622 -10.077 -5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 10.275 -11.758 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 10.141 -10.444 -3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 9.429 -11.935 -2.848 1.00 0.00 H new ATOM 547 N ASP A 535 7.859 -4.845 -4.353 1.00 0.00 N ATOM 548 CA ASP A 535 8.135 -3.696 -5.205 1.00 0.00 C ATOM 549 C ASP A 535 8.236 -2.455 -4.360 1.00 0.00 C ATOM 550 O ASP A 535 9.066 -1.587 -4.567 1.00 0.00 O ATOM 551 CB ASP A 535 7.033 -3.484 -6.235 1.00 0.00 C ATOM 552 CG ASP A 535 7.388 -2.425 -7.258 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.257 -2.691 -8.115 1.00 0.00 O ATOM 554 OD2 ASP A 535 6.798 -1.324 -7.217 1.00 0.00 O ATOM 0 H ASP A 535 6.872 -5.011 -4.157 1.00 0.00 H new ATOM 0 HA ASP A 535 9.072 -3.890 -5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.833 -4.425 -6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.114 -3.197 -5.724 1.00 0.00 H new ATOM 559 N HIS A 536 7.383 -2.398 -3.384 1.00 0.00 N ATOM 560 CA HIS A 536 7.184 -1.198 -2.636 1.00 0.00 C ATOM 561 C HIS A 536 8.423 -0.840 -1.833 1.00 0.00 C ATOM 562 O HIS A 536 8.692 0.327 -1.616 1.00 0.00 O ATOM 563 CB HIS A 536 5.977 -1.356 -1.717 1.00 0.00 C ATOM 564 CG HIS A 536 5.508 -0.082 -1.104 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.967 0.960 -1.829 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.476 0.304 0.198 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.628 1.925 -0.965 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.912 1.566 0.266 1.00 0.00 N ATOM 0 H HIS A 536 6.805 -3.183 -3.084 1.00 0.00 H new ATOM 0 HA HIS A 536 6.996 -0.383 -3.335 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.157 -1.797 -2.284 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.229 -2.058 -0.922 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.830 -0.276 1.038 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.182 2.869 -1.242 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.748 2.113 1.111 1.00 0.00 H new ATOM 576 N GLN A 537 9.176 -1.838 -1.390 1.00 0.00 N ATOM 577 CA GLN A 537 10.341 -1.577 -0.548 1.00 0.00 C ATOM 578 C GLN A 537 11.386 -0.722 -1.265 1.00 0.00 C ATOM 579 O GLN A 537 12.028 0.115 -0.636 1.00 0.00 O ATOM 580 CB GLN A 537 10.972 -2.877 -0.051 1.00 0.00 C ATOM 581 CG GLN A 537 11.582 -3.733 -1.148 1.00 0.00 C ATOM 582 CD GLN A 537 12.016 -5.093 -0.641 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.155 -5.275 -0.209 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.103 -6.051 -0.675 1.00 0.00 N ATOM 0 H GLN A 537 9.007 -2.823 -1.594 1.00 0.00 H new ATOM 0 HA GLN A 537 9.983 -1.014 0.314 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.745 -2.637 0.679 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.213 -3.460 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.857 -3.862 -1.951 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.441 -3.215 -1.574 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.172 -5.855 -1.042 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.331 -6.985 -0.335 1.00 0.00 H new ATOM 593 N HIS A 538 11.560 -0.919 -2.568 1.00 0.00 N ATOM 594 CA HIS A 538 12.522 -0.114 -3.313 1.00 0.00 C ATOM 595 C HIS A 538 11.953 1.264 -3.642 1.00 0.00 C ATOM 596 O HIS A 538 12.705 2.190 -3.950 1.00 0.00 O ATOM 597 CB HIS A 538 13.017 -0.831 -4.590 1.00 0.00 C ATOM 598 CG HIS A 538 12.054 -0.862 -5.747 1.00 0.00 C ATOM 599 ND1 HIS A 538 11.931 0.200 -6.610 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.213 -1.845 -6.140 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.021 -0.161 -7.501 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.562 -1.392 -7.260 1.00 0.00 N ATOM 0 H HIS A 538 11.059 -1.614 -3.121 1.00 0.00 H new ATOM 0 HA HIS A 538 13.389 0.024 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 538 13.936 -0.347 -4.921 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.274 -1.858 -4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.079 -2.805 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.691 0.461 -8.320 1.00 0.00 H new ATOM 0 HE2 HIS A 538 9.863 -1.898 -7.804 1.00 0.00 H new ATOM 610 N ILE A 539 10.632 1.410 -3.579 1.00 0.00 N ATOM 611 CA ILE A 539 10.023 2.706 -3.844 1.00 0.00 C ATOM 612 C ILE A 539 9.813 3.492 -2.539 1.00 0.00 C ATOM 613 O ILE A 539 10.106 4.690 -2.470 1.00 0.00 O ATOM 614 CB ILE A 539 8.689 2.555 -4.655 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.429 2.524 -3.775 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.732 1.306 -5.515 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.856 3.894 -3.462 1.00 0.00 C ATOM 0 H ILE A 539 9.976 0.663 -3.352 1.00 0.00 H new ATOM 0 HA ILE A 539 10.711 3.280 -4.465 1.00 0.00 H new ATOM 0 HB ILE A 539 8.618 3.446 -5.278 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.665 1.928 -4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.666 2.019 -2.839 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.799 1.215 -6.072 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.566 1.374 -6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 539 8.862 0.430 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.970 3.784 -2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.601 4.488 -2.933 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.585 4.396 -4.391 1.00 0.00 H new ATOM 629 N CYS A 540 9.289 2.809 -1.527 1.00 0.00 N ATOM 630 CA CYS A 540 8.972 3.426 -0.251 1.00 0.00 C ATOM 631 C CYS A 540 10.191 4.150 0.320 1.00 0.00 C ATOM 632 O CYS A 540 11.245 3.554 0.554 1.00 0.00 O ATOM 633 CB CYS A 540 8.519 2.330 0.717 1.00 0.00 C ATOM 634 SG CYS A 540 7.589 2.919 2.163 1.00 0.00 S ATOM 0 H CYS A 540 9.073 1.813 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 540 8.179 4.161 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.900 1.617 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.398 1.788 1.065 1.00 0.00 H new ATOM 0 HG CYS A 540 6.581 3.638 1.767 1.00 0.00 H new ATOM 639 N GLY A 541 10.024 5.444 0.522 1.00 0.00 N ATOM 640 CA GLY A 541 11.125 6.276 0.961 1.00 0.00 C ATOM 641 C GLY A 541 11.108 7.626 0.284 1.00 0.00 C ATOM 642 O GLY A 541 11.575 8.618 0.843 1.00 0.00 O ATOM 0 H GLY A 541 9.141 5.938 0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 541 11.072 6.410 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 541 12.069 5.774 0.748 1.00 0.00 H new