USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=18 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 169:sc= 0.623 USER MOD Set 1.2: A 518 CYS SG : rot -47:sc= -0.146 USER MOD Set 1.3: A 536 HIS : no HE2:sc= -0.737 K(o=0.13,f=-1.2) USER MOD Set 1.4: A 540 CYS SG : rot 59:sc= 0.39 USER MOD Set 2.1: A 504 CYS SG : rot 154:sc= 0.58 USER MOD Set 2.2: A 506 ASN : amide:sc= 1.11 K(o=7.6,f=-0.93!) USER MOD Set 2.3: A 507 CYS SG : rot 82:sc= 0.581 USER MOD Set 2.4: A 524 CYS SG : rot -134:sc= 2.06 USER MOD Set 2.5: A 525 SER OG : rot -70:sc= 1.26 USER MOD Set 2.6: A 528 CYS SG : rot 131:sc= 0.734 USER MOD Set 2.7: A 531 LYS NZ :NH3+ -175:sc= 1.3 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= -1.36! X(o=-1.4!,f=-1.1) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl -161:sc= -0.12 (180deg=-0.592) 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= 0.596 K(o=0.6,f=-3!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= 0.807 K(o=0.81,f=-0.38) USER MOD Single : A 523 TYR OH : rot 8:sc= 1.04 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.49! C(o=-2.5!,f=-5.8!) USER MOD Single : A 534 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0313) USER MOD Single : A 537 GLN : amide:sc= -1.01! K(o=-1!,f=-0.041) USER MOD Single : A 538 HIS : no HD1:sc= -2.35! C(o=-2.3!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.786 4.920 -0.790 1.00 0.00 N ATOM 53 CA GLN A 502 -9.462 4.449 -1.172 1.00 0.00 C ATOM 54 C GLN A 502 -9.553 3.079 -1.835 1.00 0.00 C ATOM 55 O GLN A 502 -10.486 2.324 -1.583 1.00 0.00 O ATOM 56 CB GLN A 502 -8.543 4.417 0.052 1.00 0.00 C ATOM 57 CG GLN A 502 -9.149 3.696 1.249 1.00 0.00 C ATOM 58 CD GLN A 502 -8.337 3.865 2.520 1.00 0.00 C ATOM 59 OE1 GLN A 502 -8.320 2.983 3.378 1.00 0.00 O ATOM 60 NE2 GLN A 502 -7.674 5.003 2.660 1.00 0.00 N ATOM 0 HA GLN A 502 -9.035 5.140 -1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.607 3.930 -0.219 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.299 5.440 0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.159 4.070 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -9.237 2.634 1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -7.713 5.710 1.926 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -7.124 5.173 3.502 1.00 0.00 H new ATOM 69 N SER A 503 -8.585 2.771 -2.691 1.00 0.00 N ATOM 70 CA SER A 503 -8.595 1.527 -3.450 1.00 0.00 C ATOM 71 C SER A 503 -7.265 0.780 -3.314 1.00 0.00 C ATOM 72 O SER A 503 -6.200 1.348 -3.548 1.00 0.00 O ATOM 73 CB SER A 503 -8.897 1.838 -4.919 1.00 0.00 C ATOM 74 OG SER A 503 -8.226 3.019 -5.340 1.00 0.00 O ATOM 0 H SER A 503 -7.780 3.369 -2.877 1.00 0.00 H new ATOM 0 HA SER A 503 -9.372 0.875 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.589 0.999 -5.543 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.972 1.958 -5.055 1.00 0.00 H new ATOM 0 HG SER A 503 -8.433 3.195 -6.281 1.00 0.00 H new ATOM 80 N CYS A 504 -7.333 -0.492 -2.933 1.00 0.00 N ATOM 81 CA CYS A 504 -6.143 -1.309 -2.778 1.00 0.00 C ATOM 82 C CYS A 504 -5.435 -1.438 -4.114 1.00 0.00 C ATOM 83 O CYS A 504 -6.040 -1.832 -5.113 1.00 0.00 O ATOM 84 CB CYS A 504 -6.482 -2.709 -2.237 1.00 0.00 C ATOM 85 SG CYS A 504 -5.007 -3.756 -1.952 1.00 0.00 S ATOM 0 H CYS A 504 -8.206 -0.977 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.491 -0.818 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.031 -2.605 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -7.145 -3.212 -2.941 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.273 -4.640 -1.037 1.00 0.00 H new ATOM 90 N VAL A 505 -4.162 -1.085 -4.122 1.00 0.00 N ATOM 91 CA VAL A 505 -3.348 -1.165 -5.323 1.00 0.00 C ATOM 92 C VAL A 505 -3.217 -2.617 -5.798 1.00 0.00 C ATOM 93 O VAL A 505 -2.852 -2.883 -6.945 1.00 0.00 O ATOM 94 CB VAL A 505 -1.955 -0.537 -5.071 1.00 0.00 C ATOM 95 CG1 VAL A 505 -1.129 -1.386 -4.117 1.00 0.00 C ATOM 96 CG2 VAL A 505 -1.212 -0.295 -6.377 1.00 0.00 C ATOM 0 H VAL A 505 -3.665 -0.737 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.842 -0.599 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 505 -2.114 0.432 -4.597 1.00 0.00 H new ATOM 0 HG11 VAL A 505 -0.157 -0.917 -3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.648 -1.470 -3.162 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.989 -2.380 -4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 505 -0.238 0.146 -6.165 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -1.075 -1.242 -6.899 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.790 0.384 -7.004 1.00 0.00 H new ATOM 106 N ASN A 506 -3.543 -3.557 -4.920 1.00 0.00 N ATOM 107 CA ASN A 506 -3.463 -4.969 -5.260 1.00 0.00 C ATOM 108 C ASN A 506 -4.850 -5.554 -5.528 1.00 0.00 C ATOM 109 O ASN A 506 -4.984 -6.535 -6.260 1.00 0.00 O ATOM 110 CB ASN A 506 -2.752 -5.742 -4.142 1.00 0.00 C ATOM 111 CG ASN A 506 -2.575 -7.218 -4.463 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.661 -7.596 -5.192 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.407 -8.066 -3.881 1.00 0.00 N ATOM 0 H ASN A 506 -3.864 -3.367 -3.971 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.882 -5.067 -6.177 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.774 -5.295 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.322 -5.642 -3.219 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.301 -9.069 -4.031 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.155 -7.717 -3.282 1.00 0.00 H new ATOM 120 N CYS A 507 -5.883 -4.929 -4.978 1.00 0.00 N ATOM 121 CA CYS A 507 -7.239 -5.449 -5.118 1.00 0.00 C ATOM 122 C CYS A 507 -8.181 -4.433 -5.758 1.00 0.00 C ATOM 123 O CYS A 507 -8.365 -4.414 -6.977 1.00 0.00 O ATOM 124 CB CYS A 507 -7.794 -5.859 -3.756 1.00 0.00 C ATOM 125 SG CYS A 507 -6.724 -7.005 -2.843 1.00 0.00 S ATOM 0 H CYS A 507 -5.811 -4.069 -4.435 1.00 0.00 H new ATOM 0 HA CYS A 507 -7.180 -6.318 -5.774 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.950 -4.964 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.770 -6.323 -3.897 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.789 -6.336 -2.237 1.00 0.00 H new ATOM 130 N GLY A 508 -8.767 -3.590 -4.923 1.00 0.00 N ATOM 131 CA GLY A 508 -9.762 -2.650 -5.385 1.00 0.00 C ATOM 132 C GLY A 508 -10.243 -1.751 -4.269 1.00 0.00 C ATOM 133 O GLY A 508 -9.591 -1.658 -3.233 1.00 0.00 O ATOM 0 H GLY A 508 -8.568 -3.541 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -9.344 -2.042 -6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.608 -3.193 -5.805 1.00 0.00 H new ATOM 137 N ARG A 509 -11.391 -1.111 -4.469 1.00 0.00 N ATOM 138 CA ARG A 509 -11.948 -0.141 -3.513 1.00 0.00 C ATOM 139 C ARG A 509 -12.081 -0.690 -2.082 1.00 0.00 C ATOM 140 O ARG A 509 -12.340 0.067 -1.156 1.00 0.00 O ATOM 141 CB ARG A 509 -13.316 0.342 -4.004 1.00 0.00 C ATOM 142 CG ARG A 509 -14.358 -0.761 -4.064 1.00 0.00 C ATOM 143 CD ARG A 509 -15.724 -0.238 -4.474 1.00 0.00 C ATOM 144 NE ARG A 509 -16.754 -1.259 -4.289 1.00 0.00 N ATOM 145 CZ ARG A 509 -18.006 -1.164 -4.734 1.00 0.00 C ATOM 146 NH1 ARG A 509 -18.405 -0.101 -5.417 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.862 -2.144 -4.493 1.00 0.00 N ATOM 0 H ARG A 509 -11.968 -1.246 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.239 0.686 -3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.672 1.133 -3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.204 0.780 -4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -14.036 -1.525 -4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.433 -1.242 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.972 0.644 -3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.699 0.074 -5.518 1.00 0.00 H new ATOM 0 HE ARG A 509 -16.495 -2.106 -3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.751 0.658 -5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -19.367 -0.041 -5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -18.562 -2.966 -3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -19.822 -2.077 -4.831 1.00 0.00 H new ATOM 161 N GLU A 510 -11.885 -1.991 -1.900 1.00 0.00 N ATOM 162 CA GLU A 510 -11.967 -2.630 -0.608 1.00 0.00 C ATOM 163 C GLU A 510 -10.890 -2.138 0.363 1.00 0.00 C ATOM 164 O GLU A 510 -10.849 -2.566 1.518 1.00 0.00 O ATOM 165 CB GLU A 510 -11.823 -4.126 -0.816 1.00 0.00 C ATOM 166 CG GLU A 510 -13.081 -4.804 -1.320 1.00 0.00 C ATOM 167 CD GLU A 510 -13.473 -4.347 -2.706 1.00 0.00 C ATOM 168 OE1 GLU A 510 -12.683 -4.561 -3.650 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.562 -3.752 -2.857 1.00 0.00 O ATOM 0 H GLU A 510 -11.662 -2.633 -2.661 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.929 -2.380 -0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.016 -4.307 -1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -11.528 -4.586 0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.930 -5.883 -1.327 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -13.900 -4.601 -0.630 1.00 0.00 H new ATOM 176 N ALA A 511 -10.009 -1.276 -0.134 1.00 0.00 N ATOM 177 CA ALA A 511 -8.922 -0.701 0.659 1.00 0.00 C ATOM 178 C ALA A 511 -9.385 -0.203 2.023 1.00 0.00 C ATOM 179 O ALA A 511 -10.451 0.406 2.158 1.00 0.00 O ATOM 180 CB ALA A 511 -8.256 0.434 -0.094 1.00 0.00 C ATOM 0 H ALA A 511 -10.027 -0.954 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.206 -1.505 0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.450 0.849 0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.848 0.058 -1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.990 1.212 -0.303 1.00 0.00 H new ATOM 186 N MET A 512 -8.559 -0.444 3.028 1.00 0.00 N ATOM 187 CA MET A 512 -8.891 -0.061 4.389 1.00 0.00 C ATOM 188 C MET A 512 -7.636 0.300 5.193 1.00 0.00 C ATOM 189 O MET A 512 -7.710 1.044 6.168 1.00 0.00 O ATOM 190 CB MET A 512 -9.660 -1.195 5.079 1.00 0.00 C ATOM 191 CG MET A 512 -10.139 -0.860 6.485 1.00 0.00 C ATOM 192 SD MET A 512 -10.976 -2.249 7.282 1.00 0.00 S ATOM 193 CE MET A 512 -12.350 -2.511 6.160 1.00 0.00 C ATOM 0 H MET A 512 -7.654 -0.903 2.926 1.00 0.00 H new ATOM 0 HA MET A 512 -9.522 0.827 4.346 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.522 -1.459 4.467 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.021 -2.076 5.126 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.287 -0.557 7.093 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.818 -0.008 6.441 1.00 0.00 H new ATOM 0 HE1 MET A 512 -13.128 -3.083 6.665 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.753 -1.548 5.847 1.00 0.00 H new ATOM 0 HE3 MET A 512 -12.005 -3.061 5.285 1.00 0.00 H new ATOM 203 N SER A 513 -6.482 -0.226 4.794 1.00 0.00 N ATOM 204 CA SER A 513 -5.257 0.021 5.537 1.00 0.00 C ATOM 205 C SER A 513 -4.180 0.629 4.642 1.00 0.00 C ATOM 206 O SER A 513 -4.052 0.279 3.470 1.00 0.00 O ATOM 207 CB SER A 513 -4.769 -1.270 6.190 1.00 0.00 C ATOM 208 OG SER A 513 -5.792 -1.843 6.989 1.00 0.00 O ATOM 0 H SER A 513 -6.372 -0.818 3.971 1.00 0.00 H new ATOM 0 HA SER A 513 -5.471 0.745 6.323 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.461 -1.979 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.892 -1.064 6.804 1.00 0.00 H new ATOM 0 HG SER A 513 -5.463 -2.670 7.398 1.00 0.00 H new ATOM 214 N GLU A 514 -3.415 1.544 5.213 1.00 0.00 N ATOM 215 CA GLU A 514 -2.379 2.265 4.487 1.00 0.00 C ATOM 216 C GLU A 514 -0.991 1.774 4.894 1.00 0.00 C ATOM 217 O GLU A 514 -0.837 1.106 5.924 1.00 0.00 O ATOM 218 CB GLU A 514 -2.505 3.763 4.775 1.00 0.00 C ATOM 219 CG GLU A 514 -2.411 4.113 6.249 1.00 0.00 C ATOM 220 CD GLU A 514 -2.614 5.588 6.510 1.00 0.00 C ATOM 221 OE1 GLU A 514 -1.669 6.370 6.297 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.715 5.972 6.952 1.00 0.00 O ATOM 0 H GLU A 514 -3.494 1.809 6.195 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.508 2.084 3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.722 4.295 4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.459 4.119 4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.158 3.544 6.802 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.435 3.812 6.629 1.00 0.00 H new ATOM 229 N CYS A 515 0.009 2.106 4.092 1.00 0.00 N ATOM 230 CA CYS A 515 1.390 1.795 4.424 1.00 0.00 C ATOM 231 C CYS A 515 1.913 2.767 5.467 1.00 0.00 C ATOM 232 O CYS A 515 1.804 3.982 5.320 1.00 0.00 O ATOM 233 CB CYS A 515 2.290 1.846 3.177 1.00 0.00 C ATOM 234 SG CYS A 515 4.069 2.019 3.558 1.00 0.00 S ATOM 0 H CYS A 515 -0.111 2.593 3.204 1.00 0.00 H new ATOM 0 HA CYS A 515 1.413 0.782 4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.139 0.937 2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.979 2.682 2.550 1.00 0.00 H new ATOM 0 HG CYS A 515 4.765 1.826 2.477 1.00 0.00 H new ATOM 239 N THR A 516 2.426 2.222 6.565 1.00 0.00 N ATOM 240 CA THR A 516 3.196 3.004 7.503 1.00 0.00 C ATOM 241 C THR A 516 4.600 3.201 6.943 1.00 0.00 C ATOM 242 O THR A 516 5.313 2.239 6.645 1.00 0.00 O ATOM 243 CB THR A 516 3.243 2.350 8.904 1.00 0.00 C ATOM 244 OG1 THR A 516 4.159 3.052 9.755 1.00 0.00 O ATOM 245 CG2 THR A 516 3.636 0.883 8.818 1.00 0.00 C ATOM 0 H THR A 516 2.318 1.240 6.820 1.00 0.00 H new ATOM 0 HA THR A 516 2.712 3.972 7.632 1.00 0.00 H new ATOM 0 HB THR A 516 2.242 2.410 9.330 1.00 0.00 H new ATOM 0 HG1 THR A 516 4.176 2.627 10.638 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.660 0.453 9.819 1.00 0.00 H new ATOM 0 HG22 THR A 516 2.908 0.346 8.210 1.00 0.00 H new ATOM 0 HG23 THR A 516 4.623 0.797 8.363 1.00 0.00 H new ATOM 253 N GLY A 517 4.983 4.448 6.788 1.00 0.00 N ATOM 254 CA GLY A 517 6.214 4.765 6.107 1.00 0.00 C ATOM 255 C GLY A 517 5.972 5.776 5.018 1.00 0.00 C ATOM 256 O GLY A 517 6.622 6.825 4.979 1.00 0.00 O ATOM 0 H GLY A 517 4.460 5.257 7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 517 6.940 5.157 6.820 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.644 3.859 5.680 1.00 0.00 H new ATOM 260 N CYS A 518 5.016 5.484 4.145 1.00 0.00 N ATOM 261 CA CYS A 518 4.613 6.446 3.143 1.00 0.00 C ATOM 262 C CYS A 518 3.094 6.445 3.030 1.00 0.00 C ATOM 263 O CYS A 518 2.455 5.415 3.199 1.00 0.00 O ATOM 264 CB CYS A 518 5.255 6.131 1.790 1.00 0.00 C ATOM 265 SG CYS A 518 4.476 4.738 0.911 1.00 0.00 S ATOM 0 H CYS A 518 4.513 4.597 4.115 1.00 0.00 H new ATOM 0 HA CYS A 518 4.953 7.437 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.206 7.019 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.311 5.907 1.943 1.00 0.00 H new ATOM 0 HG CYS A 518 4.315 3.743 1.732 1.00 0.00 H new ATOM 270 N HIS A 519 2.514 7.593 2.748 1.00 0.00 N ATOM 271 CA HIS A 519 1.066 7.694 2.652 1.00 0.00 C ATOM 272 C HIS A 519 0.653 7.896 1.205 1.00 0.00 C ATOM 273 O HIS A 519 -0.438 8.392 0.927 1.00 0.00 O ATOM 274 CB HIS A 519 0.539 8.859 3.497 1.00 0.00 C ATOM 275 CG HIS A 519 0.920 8.798 4.943 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.075 8.341 5.927 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.058 9.171 5.575 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.670 8.441 7.097 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.874 8.939 6.914 1.00 0.00 N ATOM 0 H HIS A 519 3.015 8.466 2.582 1.00 0.00 H new ATOM 0 HA HIS A 519 0.638 6.766 3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.909 9.794 3.076 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.548 8.884 3.421 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.867 7.980 5.774 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.945 9.576 5.111 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.242 8.161 8.048 1.00 0.00 H new ATOM 288 N LYS A 520 1.529 7.523 0.278 1.00 0.00 N ATOM 289 CA LYS A 520 1.275 7.780 -1.128 1.00 0.00 C ATOM 290 C LYS A 520 0.470 6.660 -1.774 1.00 0.00 C ATOM 291 O LYS A 520 -0.186 6.885 -2.792 1.00 0.00 O ATOM 292 CB LYS A 520 2.585 8.003 -1.897 1.00 0.00 C ATOM 293 CG LYS A 520 3.497 6.785 -1.974 1.00 0.00 C ATOM 294 CD LYS A 520 4.653 7.019 -2.938 1.00 0.00 C ATOM 295 CE LYS A 520 4.150 7.282 -4.355 1.00 0.00 C ATOM 296 NZ LYS A 520 5.251 7.638 -5.293 1.00 0.00 N ATOM 0 H LYS A 520 2.410 7.048 0.475 1.00 0.00 H new ATOM 0 HA LYS A 520 0.681 8.692 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.345 8.324 -2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.132 8.819 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.888 6.558 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.922 5.917 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.247 7.867 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 520 5.310 6.149 -2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 520 3.634 6.396 -4.725 1.00 0.00 H new ATOM 0 HE3 LYS A 520 3.419 8.090 -4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 4.858 7.807 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.728 8.499 -4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 5.936 6.857 -5.336 1.00 0.00 H new ATOM 310 N VAL A 521 0.511 5.456 -1.210 1.00 0.00 N ATOM 311 CA VAL A 521 -0.234 4.333 -1.758 1.00 0.00 C ATOM 312 C VAL A 521 -1.132 3.718 -0.688 1.00 0.00 C ATOM 313 O VAL A 521 -0.882 3.868 0.509 1.00 0.00 O ATOM 314 CB VAL A 521 0.694 3.237 -2.324 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.504 3.757 -3.500 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.609 2.697 -1.239 1.00 0.00 C ATOM 0 H VAL A 521 1.053 5.236 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.838 4.725 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 521 0.068 2.421 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.148 2.963 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.829 4.083 -4.291 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.117 4.598 -3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.255 1.926 -1.658 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.221 3.507 -0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 521 1.008 2.270 -0.436 1.00 0.00 H new ATOM 326 N ASN A 522 -2.174 3.029 -1.125 1.00 0.00 N ATOM 327 CA ASN A 522 -3.139 2.446 -0.198 1.00 0.00 C ATOM 328 C ASN A 522 -3.390 0.981 -0.513 1.00 0.00 C ATOM 329 O ASN A 522 -3.360 0.559 -1.672 1.00 0.00 O ATOM 330 CB ASN A 522 -4.465 3.221 -0.205 1.00 0.00 C ATOM 331 CG ASN A 522 -4.653 4.077 -1.441 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.427 5.287 -1.415 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.043 3.455 -2.537 1.00 0.00 N ATOM 0 H ASN A 522 -2.375 2.859 -2.110 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.706 2.517 0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.291 2.514 -0.132 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.511 3.857 0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.167 3.978 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.220 2.451 -2.518 1.00 0.00 H new ATOM 340 N TYR A 523 -3.648 0.221 0.539 1.00 0.00 N ATOM 341 CA TYR A 523 -3.890 -1.208 0.429 1.00 0.00 C ATOM 342 C TYR A 523 -5.221 -1.546 1.093 1.00 0.00 C ATOM 343 O TYR A 523 -5.941 -0.650 1.534 1.00 0.00 O ATOM 344 CB TYR A 523 -2.769 -2.009 1.106 1.00 0.00 C ATOM 345 CG TYR A 523 -1.374 -1.734 0.580 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.875 -2.422 -0.520 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.550 -0.801 1.198 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.405 -2.186 -0.990 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.731 -0.563 0.735 1.00 0.00 C ATOM 350 CZ TYR A 523 1.202 -1.255 -0.360 1.00 0.00 C ATOM 351 OH TYR A 523 2.483 -1.025 -0.808 1.00 0.00 O ATOM 0 H TYR A 523 -3.696 0.578 1.493 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.917 -1.474 -0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.786 -1.796 2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.982 -3.072 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.497 -3.153 -1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -0.916 -0.253 2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.777 -2.729 -1.846 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.360 0.162 1.229 1.00 0.00 H new ATOM 0 HH TYR A 523 2.627 -1.507 -1.649 1.00 0.00 H new ATOM 361 N CYS A 524 -5.528 -2.828 1.214 1.00 0.00 N ATOM 362 CA CYS A 524 -6.767 -3.241 1.848 1.00 0.00 C ATOM 363 C CYS A 524 -6.457 -3.914 3.178 1.00 0.00 C ATOM 364 O CYS A 524 -7.189 -3.767 4.158 1.00 0.00 O ATOM 365 CB CYS A 524 -7.556 -4.183 0.932 1.00 0.00 C ATOM 366 SG CYS A 524 -6.794 -5.818 0.696 1.00 0.00 S ATOM 0 H CYS A 524 -4.941 -3.594 0.884 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.385 -2.362 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.556 -4.318 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.675 -3.708 -0.042 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.823 -6.133 -0.565 1.00 0.00 H new ATOM 371 N SER A 525 -5.337 -4.620 3.206 1.00 0.00 N ATOM 372 CA SER A 525 -4.912 -5.352 4.381 1.00 0.00 C ATOM 373 C SER A 525 -3.389 -5.353 4.481 1.00 0.00 C ATOM 374 O SER A 525 -2.704 -4.900 3.559 1.00 0.00 O ATOM 375 CB SER A 525 -5.449 -6.781 4.310 1.00 0.00 C ATOM 376 OG SER A 525 -5.309 -7.303 3.000 1.00 0.00 O ATOM 0 H SER A 525 -4.700 -4.699 2.413 1.00 0.00 H new ATOM 0 HA SER A 525 -5.309 -4.868 5.273 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.912 -7.412 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.499 -6.795 4.603 1.00 0.00 H new ATOM 0 HG SER A 525 -5.930 -6.844 2.397 1.00 0.00 H new ATOM 382 N THR A 526 -2.865 -5.856 5.588 1.00 0.00 N ATOM 383 CA THR A 526 -1.427 -5.929 5.790 1.00 0.00 C ATOM 384 C THR A 526 -0.797 -6.939 4.833 1.00 0.00 C ATOM 385 O THR A 526 0.376 -6.826 4.476 1.00 0.00 O ATOM 386 CB THR A 526 -1.100 -6.312 7.243 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.819 -5.448 8.130 1.00 0.00 O ATOM 388 CG2 THR A 526 0.391 -6.196 7.525 1.00 0.00 C ATOM 0 H THR A 526 -3.418 -6.221 6.364 1.00 0.00 H new ATOM 0 HA THR A 526 -1.010 -4.943 5.584 1.00 0.00 H new ATOM 0 HB THR A 526 -1.396 -7.349 7.399 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.615 -5.689 9.058 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.588 -6.474 8.560 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.940 -6.862 6.860 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.714 -5.169 7.357 1.00 0.00 H new ATOM 396 N PHE A 527 -1.591 -7.911 4.400 1.00 0.00 N ATOM 397 CA PHE A 527 -1.127 -8.910 3.448 1.00 0.00 C ATOM 398 C PHE A 527 -0.687 -8.255 2.140 1.00 0.00 C ATOM 399 O PHE A 527 0.414 -8.519 1.653 1.00 0.00 O ATOM 400 CB PHE A 527 -2.233 -9.936 3.183 1.00 0.00 C ATOM 401 CG PHE A 527 -2.002 -10.780 1.960 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.013 -11.751 1.941 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.778 -10.597 0.829 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.803 -12.522 0.814 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.574 -11.365 -0.300 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.585 -12.328 -0.308 1.00 0.00 C ATOM 0 H PHE A 527 -2.561 -8.028 4.694 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.265 -9.420 3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.325 -10.589 4.051 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.183 -9.412 3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.400 -11.906 2.817 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.553 -9.844 0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.029 -13.275 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -3.187 -11.213 -1.176 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.423 -12.929 -1.191 1.00 0.00 H new ATOM 416 N CYS A 528 -1.527 -7.385 1.584 1.00 0.00 N ATOM 417 CA CYS A 528 -1.176 -6.690 0.354 1.00 0.00 C ATOM 418 C CYS A 528 -0.008 -5.748 0.591 1.00 0.00 C ATOM 419 O CYS A 528 0.851 -5.581 -0.273 1.00 0.00 O ATOM 420 CB CYS A 528 -2.376 -5.946 -0.220 1.00 0.00 C ATOM 421 SG CYS A 528 -3.697 -7.059 -0.781 1.00 0.00 S ATOM 0 H CYS A 528 -2.444 -7.148 1.962 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.870 -7.434 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.774 -5.271 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.048 -5.329 -1.057 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.836 -6.657 -0.301 1.00 0.00 H new ATOM 426 N GLN A 529 0.021 -5.148 1.774 1.00 0.00 N ATOM 427 CA GLN A 529 1.108 -4.257 2.148 1.00 0.00 C ATOM 428 C GLN A 529 2.438 -5.004 2.098 1.00 0.00 C ATOM 429 O GLN A 529 3.419 -4.518 1.530 1.00 0.00 O ATOM 430 CB GLN A 529 0.869 -3.702 3.562 1.00 0.00 C ATOM 431 CG GLN A 529 2.143 -3.351 4.319 1.00 0.00 C ATOM 432 CD GLN A 529 2.620 -1.940 4.060 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.277 -1.023 4.802 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.407 -1.752 3.012 1.00 0.00 N ATOM 0 H GLN A 529 -0.696 -5.263 2.490 1.00 0.00 H new ATOM 0 HA GLN A 529 1.143 -3.427 1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.246 -2.811 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.308 -4.437 4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 529 1.970 -3.479 5.388 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.930 -4.051 4.038 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.668 -2.542 2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.753 -0.817 2.795 1.00 0.00 H new ATOM 443 N ARG A 530 2.461 -6.182 2.713 1.00 0.00 N ATOM 444 CA ARG A 530 3.680 -6.967 2.813 1.00 0.00 C ATOM 445 C ARG A 530 4.052 -7.617 1.477 1.00 0.00 C ATOM 446 O ARG A 530 5.232 -7.730 1.151 1.00 0.00 O ATOM 447 CB ARG A 530 3.561 -8.013 3.922 1.00 0.00 C ATOM 448 CG ARG A 530 4.899 -8.565 4.375 1.00 0.00 C ATOM 449 CD ARG A 530 4.746 -9.481 5.575 1.00 0.00 C ATOM 450 NE ARG A 530 6.030 -9.756 6.218 1.00 0.00 N ATOM 451 CZ ARG A 530 6.176 -10.567 7.261 1.00 0.00 C ATOM 452 NH1 ARG A 530 5.124 -11.206 7.756 1.00 0.00 N ATOM 453 NH2 ARG A 530 7.370 -10.741 7.810 1.00 0.00 N ATOM 0 H ARG A 530 1.646 -6.612 3.150 1.00 0.00 H new ATOM 0 HA ARG A 530 4.489 -6.284 3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.051 -7.569 4.777 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.937 -8.835 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 530 5.364 -9.112 3.555 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.567 -7.741 4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.069 -9.024 6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.290 -10.419 5.260 1.00 0.00 H new ATOM 0 HE ARG A 530 6.862 -9.299 5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 530 4.204 -11.075 7.336 1.00 0.00 H new ATOM 0 HH12 ARG A 530 5.236 -11.828 8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 530 8.181 -10.252 7.432 1.00 0.00 H new ATOM 0 HH22 ARG A 530 7.477 -11.364 8.610 1.00 0.00 H new ATOM 467 N LYS A 531 3.060 -8.055 0.703 1.00 0.00 N ATOM 468 CA LYS A 531 3.350 -8.707 -0.574 1.00 0.00 C ATOM 469 C LYS A 531 3.925 -7.706 -1.570 1.00 0.00 C ATOM 470 O LYS A 531 4.820 -8.033 -2.353 1.00 0.00 O ATOM 471 CB LYS A 531 2.112 -9.436 -1.146 1.00 0.00 C ATOM 472 CG LYS A 531 0.923 -8.560 -1.549 1.00 0.00 C ATOM 473 CD LYS A 531 1.115 -7.882 -2.905 1.00 0.00 C ATOM 474 CE LYS A 531 1.312 -8.886 -4.033 1.00 0.00 C ATOM 475 NZ LYS A 531 0.053 -9.592 -4.389 1.00 0.00 N ATOM 0 H LYS A 531 2.069 -7.973 0.930 1.00 0.00 H new ATOM 0 HA LYS A 531 4.104 -9.472 -0.392 1.00 0.00 H new ATOM 0 HB2 LYS A 531 2.427 -10.006 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.768 -10.156 -0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 531 0.021 -9.172 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.765 -7.797 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.247 -7.260 -3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.979 -7.219 -2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.697 -8.370 -4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 531 2.065 -9.617 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 0.254 -10.323 -5.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -0.348 -10.037 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.630 -8.910 -4.777 1.00 0.00 H new ATOM 489 N ASP A 532 3.419 -6.484 -1.524 1.00 0.00 N ATOM 490 CA ASP A 532 3.894 -5.416 -2.398 1.00 0.00 C ATOM 491 C ASP A 532 5.281 -4.948 -1.974 1.00 0.00 C ATOM 492 O ASP A 532 5.983 -4.295 -2.739 1.00 0.00 O ATOM 493 CB ASP A 532 2.918 -4.236 -2.372 1.00 0.00 C ATOM 494 CG ASP A 532 3.179 -3.239 -3.486 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.108 -3.641 -4.668 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.454 -2.057 -3.190 1.00 0.00 O ATOM 0 H ASP A 532 2.674 -6.203 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 532 3.954 -5.809 -3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.898 -4.611 -2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.993 -3.729 -1.410 1.00 0.00 H new ATOM 501 N TRP A 533 5.693 -5.358 -0.777 1.00 0.00 N ATOM 502 CA TRP A 533 6.941 -4.894 -0.174 1.00 0.00 C ATOM 503 C TRP A 533 8.156 -5.228 -1.037 1.00 0.00 C ATOM 504 O TRP A 533 9.167 -4.543 -0.980 1.00 0.00 O ATOM 505 CB TRP A 533 7.118 -5.489 1.223 1.00 0.00 C ATOM 506 CG TRP A 533 8.237 -4.847 1.979 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.378 -5.444 2.427 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.329 -3.467 2.350 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.174 -4.518 3.055 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.551 -3.298 3.020 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.493 -2.358 2.179 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.963 -2.067 3.517 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.901 -1.136 2.676 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.128 -0.997 3.337 1.00 0.00 C ATOM 0 H TRP A 533 5.174 -6.019 -0.199 1.00 0.00 H new ATOM 0 HA TRP A 533 6.874 -3.809 -0.099 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.191 -5.373 1.784 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.308 -6.559 1.138 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.620 -6.490 2.306 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.082 -4.708 3.479 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.547 -2.456 1.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.909 -1.958 4.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.263 -0.273 2.553 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.421 -0.027 3.712 1.00 0.00 H new ATOM 525 N LYS A 534 8.053 -6.274 -1.838 1.00 0.00 N ATOM 526 CA LYS A 534 9.153 -6.679 -2.711 1.00 0.00 C ATOM 527 C LYS A 534 9.463 -5.584 -3.727 1.00 0.00 C ATOM 528 O LYS A 534 10.624 -5.367 -4.065 1.00 0.00 O ATOM 529 CB LYS A 534 8.848 -8.000 -3.422 1.00 0.00 C ATOM 530 CG LYS A 534 8.569 -9.162 -2.483 1.00 0.00 C ATOM 531 CD LYS A 534 8.451 -10.467 -3.254 1.00 0.00 C ATOM 532 CE LYS A 534 8.156 -11.645 -2.340 1.00 0.00 C ATOM 533 NZ LYS A 534 6.787 -11.581 -1.766 1.00 0.00 N ATOM 0 H LYS A 534 7.222 -6.861 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 534 10.032 -6.834 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.986 -7.859 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.692 -8.259 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.370 -9.241 -1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.647 -8.976 -1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.659 -10.378 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 534 9.378 -10.653 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.271 -12.574 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 534 8.887 -11.667 -1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 6.600 -12.445 -1.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 6.710 -10.752 -1.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 6.091 -11.501 -2.535 1.00 0.00 H new ATOM 547 N ASP A 535 8.452 -4.884 -4.204 1.00 0.00 N ATOM 548 CA ASP A 535 8.696 -3.715 -5.039 1.00 0.00 C ATOM 549 C ASP A 535 8.724 -2.479 -4.179 1.00 0.00 C ATOM 550 O ASP A 535 9.529 -1.580 -4.348 1.00 0.00 O ATOM 551 CB ASP A 535 7.607 -3.542 -6.090 1.00 0.00 C ATOM 552 CG ASP A 535 7.922 -2.433 -7.075 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.878 -2.591 -7.864 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.210 -1.407 -7.079 1.00 0.00 O ATOM 0 H ASP A 535 7.469 -5.096 -4.034 1.00 0.00 H new ATOM 0 HA ASP A 535 9.652 -3.861 -5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.477 -4.479 -6.632 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.660 -3.326 -5.595 1.00 0.00 H new ATOM 559 N HIS A 536 7.840 -2.466 -3.229 1.00 0.00 N ATOM 560 CA HIS A 536 7.570 -1.285 -2.469 1.00 0.00 C ATOM 561 C HIS A 536 8.771 -0.882 -1.629 1.00 0.00 C ATOM 562 O HIS A 536 8.989 0.293 -1.404 1.00 0.00 O ATOM 563 CB HIS A 536 6.351 -1.509 -1.580 1.00 0.00 C ATOM 564 CG HIS A 536 5.775 -0.254 -1.019 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.261 0.760 -1.798 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.612 0.136 0.270 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.812 1.716 -0.978 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.997 1.375 0.274 1.00 0.00 N ATOM 0 H HIS A 536 7.284 -3.277 -2.958 1.00 0.00 H new ATOM 0 HA HIS A 536 7.363 -0.471 -3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.583 -2.024 -2.157 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.629 -2.169 -0.758 1.00 0.00 H new ATOM 0 HD1 HIS A 536 5.229 0.778 -2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.911 -0.425 1.143 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.359 2.641 -1.302 1.00 0.00 H new ATOM 576 N GLN A 537 9.553 -1.853 -1.172 1.00 0.00 N ATOM 577 CA GLN A 537 10.685 -1.551 -0.296 1.00 0.00 C ATOM 578 C GLN A 537 11.710 -0.649 -0.985 1.00 0.00 C ATOM 579 O GLN A 537 12.351 0.171 -0.330 1.00 0.00 O ATOM 580 CB GLN A 537 11.359 -2.832 0.196 1.00 0.00 C ATOM 581 CG GLN A 537 12.057 -3.617 -0.902 1.00 0.00 C ATOM 582 CD GLN A 537 12.582 -4.949 -0.413 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.721 -5.053 0.041 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.749 -5.973 -0.482 1.00 0.00 N ATOM 0 H GLN A 537 9.430 -2.842 -1.388 1.00 0.00 H new ATOM 0 HA GLN A 537 10.286 -1.013 0.564 1.00 0.00 H new ATOM 0 HB2 GLN A 537 12.087 -2.576 0.966 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.609 -3.469 0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.361 -3.783 -1.725 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.883 -3.027 -1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.813 -5.844 -0.866 1.00 0.00 H new ATOM 0 HE22 GLN A 537 12.042 -6.892 -0.152 1.00 0.00 H new ATOM 593 N HIS A 538 11.880 -0.799 -2.296 1.00 0.00 N ATOM 594 CA HIS A 538 12.825 0.050 -3.014 1.00 0.00 C ATOM 595 C HIS A 538 12.213 1.415 -3.320 1.00 0.00 C ATOM 596 O HIS A 538 12.941 2.379 -3.565 1.00 0.00 O ATOM 597 CB HIS A 538 13.369 -0.622 -4.298 1.00 0.00 C ATOM 598 CG HIS A 538 12.452 -0.609 -5.492 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.345 0.493 -6.307 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.653 -1.587 -5.973 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.488 0.161 -7.257 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.044 -1.091 -7.099 1.00 0.00 N ATOM 0 H HIS A 538 11.389 -1.483 -2.871 1.00 0.00 H new ATOM 0 HA HIS A 538 13.680 0.200 -2.354 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.300 -0.128 -4.575 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.615 -1.658 -4.065 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.519 -2.572 -5.551 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.185 0.817 -8.059 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.381 -1.582 -7.699 1.00 0.00 H new ATOM 610 N ILE A 539 10.884 1.509 -3.302 1.00 0.00 N ATOM 611 CA ILE A 539 10.224 2.784 -3.562 1.00 0.00 C ATOM 612 C ILE A 539 9.956 3.539 -2.251 1.00 0.00 C ATOM 613 O ILE A 539 10.228 4.740 -2.145 1.00 0.00 O ATOM 614 CB ILE A 539 8.910 2.588 -4.396 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.650 2.418 -3.537 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.047 1.394 -5.321 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.959 3.723 -3.186 1.00 0.00 C ATOM 0 H ILE A 539 10.253 0.730 -3.113 1.00 0.00 H new ATOM 0 HA ILE A 539 10.898 3.395 -4.163 1.00 0.00 H new ATOM 0 HB ILE A 539 8.783 3.507 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.945 1.777 -4.067 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.919 1.902 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.128 1.270 -5.894 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.881 1.557 -6.004 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.231 0.496 -4.731 1.00 0.00 H new ATOM 0 HD11 ILE A 539 6.078 3.516 -2.578 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.645 4.359 -2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.657 4.232 -4.101 1.00 0.00 H new ATOM 629 N CYS A 540 9.407 2.825 -1.272 1.00 0.00 N ATOM 630 CA CYS A 540 9.050 3.404 0.009 1.00 0.00 C ATOM 631 C CYS A 540 10.263 4.073 0.655 1.00 0.00 C ATOM 632 O CYS A 540 11.289 3.439 0.912 1.00 0.00 O ATOM 633 CB CYS A 540 8.520 2.299 0.925 1.00 0.00 C ATOM 634 SG CYS A 540 7.471 2.896 2.288 1.00 0.00 S ATOM 0 H CYS A 540 9.199 1.829 -1.350 1.00 0.00 H new ATOM 0 HA CYS A 540 8.282 4.162 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.949 1.589 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.366 1.754 1.345 1.00 0.00 H new ATOM 0 HG CYS A 540 6.446 3.530 1.801 1.00 0.00 H new ATOM 639 N GLY A 541 10.122 5.358 0.898 1.00 0.00 N ATOM 640 CA GLY A 541 11.223 6.126 1.439 1.00 0.00 C ATOM 641 C GLY A 541 11.283 7.510 0.851 1.00 0.00 C ATOM 642 O GLY A 541 11.576 8.479 1.550 1.00 0.00 O ATOM 0 H GLY A 541 9.267 5.888 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 541 11.120 6.196 2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 541 12.160 5.606 1.241 1.00 0.00 H new