USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 Single : A 1 CYS N :NH3+ -118:sc= 0.112 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -4.81! C(o=-4.8!,f=-9!) USER MOD Single : A 10 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.022) USER MOD Single : A 12 SER OG : rot 8:sc= 0.426 USER MOD Single : A 15 ASN : amide:sc= -10.4! C(o=-10!,f=-13!) USER MOD Single : A 16 TYR OH : rot -172:sc= 1.07 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -9.9! C(o=-9.9!,f=-7.9!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -3.03! X(o=-3!,f=-2.7) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.512 0.747 -1.448 1.00 0.00 N ATOM 2 CA CYS A 1 1.670 0.695 -2.332 1.00 0.00 C ATOM 3 C CYS A 1 2.136 -0.743 -2.536 1.00 0.00 C ATOM 4 O CYS A 1 1.608 -1.671 -1.921 1.00 0.00 O ATOM 5 CB CYS A 1 2.813 1.537 -1.759 1.00 0.00 C ATOM 6 SG CYS A 1 3.533 0.867 -0.226 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.300 1.144 -1.962 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.280 -0.213 -1.123 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.729 1.347 -0.627 1.00 0.00 H new ATOM 0 HA CYS A 1 1.376 1.103 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.599 1.623 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.446 2.545 -1.565 1.00 0.00 H new ATOM 11 N TYR A 2 3.126 -0.921 -3.403 1.00 0.00 N ATOM 12 CA TYR A 2 3.662 -2.247 -3.690 1.00 0.00 C ATOM 13 C TYR A 2 5.167 -2.290 -3.446 1.00 0.00 C ATOM 14 O TYR A 2 5.853 -1.268 -3.448 1.00 0.00 O ATOM 15 CB TYR A 2 3.357 -2.641 -5.136 1.00 0.00 C ATOM 16 CG TYR A 2 2.536 -3.905 -5.258 1.00 0.00 C ATOM 17 CD1 TYR A 2 2.807 -4.839 -6.251 1.00 0.00 C ATOM 18 CD2 TYR A 2 1.489 -4.165 -4.382 1.00 0.00 C ATOM 19 CE1 TYR A 2 2.060 -5.995 -6.367 1.00 0.00 C ATOM 20 CE2 TYR A 2 0.737 -5.319 -4.490 1.00 0.00 C ATOM 21 CZ TYR A 2 1.026 -6.231 -5.484 1.00 0.00 C ATOM 22 OH TYR A 2 0.279 -7.381 -5.596 1.00 0.00 O ATOM 0 H TYR A 2 3.574 -0.164 -3.920 1.00 0.00 H new ATOM 0 HA TYR A 2 3.183 -2.959 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.825 -1.823 -5.622 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.296 -2.774 -5.673 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.615 -4.658 -6.944 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.259 -3.453 -3.603 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.284 -6.710 -7.145 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.073 -5.506 -3.800 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.408 -7.394 -4.897 1.00 0.00 H new ATOM 32 N PRO A 3 5.696 -3.504 -3.230 1.00 0.00 N ATOM 33 CA PRO A 3 7.125 -3.713 -2.982 1.00 0.00 C ATOM 34 C PRO A 3 7.973 -3.456 -4.223 1.00 0.00 C ATOM 35 O PRO A 3 8.387 -4.391 -4.908 1.00 0.00 O ATOM 36 CB PRO A 3 7.203 -5.187 -2.576 1.00 0.00 C ATOM 37 CG PRO A 3 6.013 -5.818 -3.211 1.00 0.00 C ATOM 38 CD PRO A 3 4.938 -4.767 -3.213 1.00 0.00 C ATOM 0 HA PRO A 3 7.512 -3.028 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.128 -5.645 -2.926 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.180 -5.301 -1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.240 -6.146 -4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.695 -6.700 -2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.289 -4.858 -4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.301 -4.842 -2.332 1.00 0.00 H new ATOM 46 N GLY A 4 8.228 -2.183 -4.507 1.00 0.00 N ATOM 47 CA GLY A 4 9.026 -1.827 -5.666 1.00 0.00 C ATOM 48 C GLY A 4 8.464 -0.633 -6.412 1.00 0.00 C ATOM 49 O GLY A 4 8.997 -0.233 -7.446 1.00 0.00 O ATOM 0 H GLY A 4 7.896 -1.392 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.045 -1.606 -5.348 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.081 -2.681 -6.342 1.00 0.00 H new ATOM 53 N GLN A 5 7.384 -0.063 -5.886 1.00 0.00 N ATOM 54 CA GLN A 5 6.749 1.091 -6.511 1.00 0.00 C ATOM 55 C GLN A 5 7.563 2.357 -6.270 1.00 0.00 C ATOM 56 O GLN A 5 8.324 2.462 -5.308 1.00 0.00 O ATOM 57 CB GLN A 5 5.329 1.272 -5.972 1.00 0.00 C ATOM 58 CG GLN A 5 4.418 0.086 -6.244 1.00 0.00 C ATOM 59 CD GLN A 5 2.949 0.439 -6.122 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.528 1.065 -5.149 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.160 0.037 -7.111 1.00 0.00 N ATOM 0 H GLN A 5 6.931 -0.382 -5.029 1.00 0.00 H new ATOM 0 HA GLN A 5 6.702 0.911 -7.585 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.377 1.443 -4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.891 2.165 -6.418 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.614 -0.296 -7.246 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.654 -0.717 -5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.552 -0.479 -7.898 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.162 0.245 -7.084 1.00 0.00 H new ATOM 70 N PRO A 6 7.402 3.344 -7.165 1.00 0.00 N ATOM 71 CA PRO A 6 8.114 4.622 -7.070 1.00 0.00 C ATOM 72 C PRO A 6 7.630 5.471 -5.900 1.00 0.00 C ATOM 73 O PRO A 6 6.801 6.364 -6.070 1.00 0.00 O ATOM 74 CB PRO A 6 7.789 5.308 -8.399 1.00 0.00 C ATOM 75 CG PRO A 6 6.494 4.709 -8.828 1.00 0.00 C ATOM 76 CD PRO A 6 6.512 3.288 -8.336 1.00 0.00 C ATOM 0 HA PRO A 6 9.181 4.482 -6.896 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.704 6.388 -8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.571 5.131 -9.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.652 5.257 -8.406 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.387 4.745 -9.912 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.514 2.944 -8.066 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.890 2.604 -9.096 1.00 0.00 H new ATOM 84 N GLY A 7 8.152 5.185 -4.711 1.00 0.00 N ATOM 85 CA GLY A 7 7.760 5.932 -3.530 1.00 0.00 C ATOM 86 C GLY A 7 7.711 5.066 -2.287 1.00 0.00 C ATOM 87 O GLY A 7 7.933 5.549 -1.176 1.00 0.00 O ATOM 0 H GLY A 7 8.839 4.450 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.462 6.750 -3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.780 6.380 -3.696 1.00 0.00 H new ATOM 91 N CYS A 8 7.417 3.784 -2.472 1.00 0.00 N ATOM 92 CA CYS A 8 7.336 2.848 -1.357 1.00 0.00 C ATOM 93 C CYS A 8 8.651 2.092 -1.185 1.00 0.00 C ATOM 94 O CYS A 8 9.449 1.994 -2.116 1.00 0.00 O ATOM 95 CB CYS A 8 6.191 1.858 -1.576 1.00 0.00 C ATOM 96 SG CYS A 8 5.430 1.248 -0.037 1.00 0.00 S ATOM 0 H CYS A 8 7.231 3.369 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 8 7.144 3.420 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.423 2.336 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.565 1.007 -2.146 1.00 0.00 H new ATOM 101 N GLY A 9 8.868 1.559 0.014 1.00 0.00 N ATOM 102 CA GLY A 9 10.086 0.819 0.286 1.00 0.00 C ATOM 103 C GLY A 9 10.161 0.333 1.720 1.00 0.00 C ATOM 104 O GLY A 9 9.222 0.517 2.495 1.00 0.00 O ATOM 0 H GLY A 9 8.222 1.627 0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.146 -0.036 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.947 1.453 0.075 1.00 0.00 H new ATOM 108 N HIS A 10 11.281 -0.290 2.075 1.00 0.00 N ATOM 109 CA HIS A 10 11.474 -0.805 3.426 1.00 0.00 C ATOM 110 C HIS A 10 11.615 0.337 4.427 1.00 0.00 C ATOM 111 O HIS A 10 12.499 1.185 4.298 1.00 0.00 O ATOM 112 CB HIS A 10 12.710 -1.703 3.480 1.00 0.00 C ATOM 113 CG HIS A 10 12.679 -2.699 4.598 1.00 0.00 C ATOM 114 ND1 HIS A 10 13.816 -3.168 5.220 1.00 0.00 N ATOM 115 CD2 HIS A 10 11.638 -3.315 5.206 1.00 0.00 C ATOM 116 CE1 HIS A 10 13.476 -4.031 6.161 1.00 0.00 C ATOM 117 NE2 HIS A 10 12.160 -4.137 6.173 1.00 0.00 N ATOM 0 H HIS A 10 12.068 -0.450 1.446 1.00 0.00 H new ATOM 0 HA HIS A 10 10.596 -1.393 3.694 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.804 -2.235 2.533 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.598 -1.079 3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.592 -3.184 4.973 1.00 0.00 H new ATOM 0 HE1 HIS A 10 14.158 -4.560 6.810 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.619 -4.733 6.799 1.00 0.00 H new ATOM 125 N CYS A 11 10.739 0.353 5.426 1.00 0.00 N ATOM 126 CA CYS A 11 10.764 1.391 6.450 1.00 0.00 C ATOM 127 C CYS A 11 12.063 1.334 7.250 1.00 0.00 C ATOM 128 O CYS A 11 12.810 0.359 7.171 1.00 0.00 O ATOM 129 CB CYS A 11 9.566 1.240 7.389 1.00 0.00 C ATOM 130 SG CYS A 11 9.612 -0.263 8.417 1.00 0.00 S ATOM 0 H CYS A 11 10.002 -0.342 5.548 1.00 0.00 H new ATOM 0 HA CYS A 11 10.706 2.359 5.952 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.517 2.112 8.041 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.652 1.234 6.796 1.00 0.00 H new ATOM 135 N SER A 12 12.323 2.386 8.020 1.00 0.00 N ATOM 136 CA SER A 12 13.532 2.457 8.832 1.00 0.00 C ATOM 137 C SER A 12 13.306 3.323 10.068 1.00 0.00 C ATOM 138 O SER A 12 12.538 4.285 10.033 1.00 0.00 O ATOM 139 CB SER A 12 14.693 3.018 8.008 1.00 0.00 C ATOM 140 OG SER A 12 15.156 2.066 7.065 1.00 0.00 O ATOM 0 H SER A 12 11.713 3.200 8.098 1.00 0.00 H new ATOM 0 HA SER A 12 13.781 1.447 9.158 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.372 3.922 7.490 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.509 3.304 8.671 1.00 0.00 H new ATOM 0 HG SER A 12 14.551 1.295 7.054 1.00 0.00 H new ATOM 146 N ARG A 13 13.980 2.974 11.158 1.00 0.00 N ATOM 147 CA ARG A 13 13.853 3.718 12.406 1.00 0.00 C ATOM 148 C ARG A 13 13.781 5.218 12.140 1.00 0.00 C ATOM 149 O ARG A 13 14.397 5.739 11.209 1.00 0.00 O ATOM 150 CB ARG A 13 15.032 3.409 13.331 1.00 0.00 C ATOM 151 CG ARG A 13 15.039 1.981 13.853 1.00 0.00 C ATOM 152 CD ARG A 13 15.076 1.943 15.372 1.00 0.00 C ATOM 153 NE ARG A 13 15.872 0.826 15.873 1.00 0.00 N ATOM 154 CZ ARG A 13 17.196 0.770 15.784 1.00 0.00 C ATOM 155 NH1 ARG A 13 17.869 1.762 15.218 1.00 0.00 N ATOM 156 NH2 ARG A 13 17.851 -0.281 16.263 1.00 0.00 N ATOM 0 H ARG A 13 14.620 2.181 11.203 1.00 0.00 H new ATOM 0 HA ARG A 13 12.928 3.408 12.892 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.962 3.595 12.794 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.009 4.096 14.177 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.152 1.458 13.496 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.904 1.451 13.454 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.489 2.879 15.748 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.059 1.865 15.757 1.00 0.00 H new ATOM 0 HE ARG A 13 15.385 0.047 16.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.370 2.572 14.849 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.886 1.716 15.151 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.337 -1.046 16.700 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.868 -0.323 16.194 1.00 0.00 H new ATOM 170 N PRO A 14 13.012 5.932 12.975 1.00 0.00 N ATOM 171 CA PRO A 14 12.274 5.323 14.086 1.00 0.00 C ATOM 172 C PRO A 14 11.117 4.454 13.607 1.00 0.00 C ATOM 173 O PRO A 14 10.245 4.078 14.389 1.00 0.00 O ATOM 174 CB PRO A 14 11.748 6.531 14.866 1.00 0.00 C ATOM 175 CG PRO A 14 11.671 7.627 13.860 1.00 0.00 C ATOM 176 CD PRO A 14 12.802 7.387 12.899 1.00 0.00 C ATOM 0 HA PRO A 14 12.903 4.657 14.677 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.771 6.325 15.303 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.415 6.793 15.687 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.711 7.616 13.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.765 8.602 14.337 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.544 7.703 11.888 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.698 7.938 13.187 1.00 0.00 H new ATOM 184 N ASN A 15 11.116 4.137 12.316 1.00 0.00 N ATOM 185 CA ASN A 15 10.066 3.311 11.732 1.00 0.00 C ATOM 186 C ASN A 15 10.380 1.828 11.907 1.00 0.00 C ATOM 187 O ASN A 15 11.538 1.416 11.837 1.00 0.00 O ATOM 188 CB ASN A 15 9.898 3.637 10.246 1.00 0.00 C ATOM 189 CG ASN A 15 10.160 5.099 9.942 1.00 0.00 C ATOM 190 OD1 ASN A 15 9.967 5.966 10.794 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.603 5.379 8.722 1.00 0.00 N ATOM 0 H ASN A 15 11.831 4.440 11.655 1.00 0.00 H new ATOM 0 HA ASN A 15 9.134 3.531 12.252 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.580 3.019 9.662 1.00 0.00 H new ATOM 0 HB3 ASN A 15 8.887 3.379 9.932 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.798 6.345 8.459 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.749 4.628 8.047 1.00 0.00 H new ATOM 198 N TYR A 16 9.341 1.032 12.132 1.00 0.00 N ATOM 199 CA TYR A 16 9.505 -0.405 12.319 1.00 0.00 C ATOM 200 C TYR A 16 8.345 -1.172 11.692 1.00 0.00 C ATOM 201 O TYR A 16 7.489 -0.590 11.025 1.00 0.00 O ATOM 202 CB TYR A 16 9.606 -0.739 13.808 1.00 0.00 C ATOM 203 CG TYR A 16 8.274 -0.730 14.523 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.687 0.464 14.924 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.602 -1.915 14.797 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.470 0.477 15.578 1.00 0.00 C ATOM 207 CE2 TYR A 16 6.384 -1.911 15.448 1.00 0.00 C ATOM 208 CZ TYR A 16 5.822 -0.713 15.837 1.00 0.00 C ATOM 209 OH TYR A 16 4.610 -0.706 16.488 1.00 0.00 O ATOM 0 H TYR A 16 8.376 1.357 12.189 1.00 0.00 H new ATOM 0 HA TYR A 16 10.427 -0.707 11.823 1.00 0.00 H new ATOM 0 HB2 TYR A 16 10.063 -1.722 13.921 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.271 -0.022 14.288 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.191 1.398 14.721 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.040 -2.855 14.496 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.028 1.414 15.885 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.874 -2.841 15.651 1.00 0.00 H new ATOM 0 HH TYR A 16 4.350 -1.626 16.705 1.00 0.00 H new ATOM 219 N CYS A 17 8.323 -2.482 11.911 1.00 0.00 N ATOM 220 CA CYS A 17 7.270 -3.331 11.370 1.00 0.00 C ATOM 221 C CYS A 17 6.095 -3.428 12.339 1.00 0.00 C ATOM 222 O CYS A 17 6.280 -3.680 13.529 1.00 0.00 O ATOM 223 CB CYS A 17 7.815 -4.730 11.072 1.00 0.00 C ATOM 224 SG CYS A 17 8.381 -4.957 9.355 1.00 0.00 S ATOM 0 H CYS A 17 9.024 -2.979 12.460 1.00 0.00 H new ATOM 0 HA CYS A 17 6.917 -2.880 10.443 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.645 -4.936 11.747 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.039 -5.464 11.288 1.00 0.00 H new ATOM 229 N GLU A 18 4.888 -3.224 11.821 1.00 0.00 N ATOM 230 CA GLU A 18 3.685 -3.288 12.641 1.00 0.00 C ATOM 231 C GLU A 18 2.506 -3.829 11.837 1.00 0.00 C ATOM 232 O GLU A 18 2.065 -3.211 10.869 1.00 0.00 O ATOM 233 CB GLU A 18 3.345 -1.903 13.196 1.00 0.00 C ATOM 234 CG GLU A 18 2.505 -1.943 14.461 1.00 0.00 C ATOM 235 CD GLU A 18 2.813 -3.149 15.328 1.00 0.00 C ATOM 236 OE1 GLU A 18 3.751 -3.065 16.148 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.116 -4.175 15.185 1.00 0.00 O ATOM 0 H GLU A 18 4.718 -3.013 10.838 1.00 0.00 H new ATOM 0 HA GLU A 18 3.878 -3.967 13.471 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.271 -1.366 13.402 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.811 -1.336 12.433 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.677 -1.033 15.036 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.449 -1.954 14.191 1.00 0.00 H new ATOM 244 N GLY A 19 2.001 -4.989 12.246 1.00 0.00 N ATOM 245 CA GLY A 19 0.879 -5.595 11.553 1.00 0.00 C ATOM 246 C GLY A 19 -0.451 -5.003 11.975 1.00 0.00 C ATOM 247 O GLY A 19 -1.472 -5.226 11.325 1.00 0.00 O ATOM 0 H GLY A 19 2.349 -5.520 13.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.006 -5.465 10.478 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.873 -6.668 11.746 1.00 0.00 H new ATOM 251 N ALA A 20 -0.441 -4.247 13.068 1.00 0.00 N ATOM 252 CA ALA A 20 -1.655 -3.621 13.576 1.00 0.00 C ATOM 253 C ALA A 20 -1.433 -2.139 13.857 1.00 0.00 C ATOM 254 O ALA A 20 -0.488 -1.536 13.348 1.00 0.00 O ATOM 255 CB ALA A 20 -2.130 -4.334 14.833 1.00 0.00 C ATOM 0 H ALA A 20 0.395 -4.053 13.619 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.426 -3.706 12.810 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.038 -3.856 15.202 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.338 -5.379 14.602 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.355 -4.279 15.597 1.00 0.00 H new ATOM 261 N ARG A 21 -2.308 -1.558 14.671 1.00 0.00 N ATOM 262 CA ARG A 21 -2.208 -0.145 15.018 1.00 0.00 C ATOM 263 C ARG A 21 -0.928 0.132 15.802 1.00 0.00 C ATOM 264 O ARG A 21 -0.623 -0.556 16.776 1.00 0.00 O ATOM 265 CB ARG A 21 -3.425 0.288 15.838 1.00 0.00 C ATOM 266 CG ARG A 21 -4.690 0.448 15.012 1.00 0.00 C ATOM 267 CD ARG A 21 -5.267 1.849 15.142 1.00 0.00 C ATOM 268 NE ARG A 21 -6.079 2.217 13.985 1.00 0.00 N ATOM 269 CZ ARG A 21 -6.607 3.423 13.811 1.00 0.00 C ATOM 270 NH1 ARG A 21 -6.408 4.374 14.714 1.00 0.00 N ATOM 271 NH2 ARG A 21 -7.334 3.681 12.732 1.00 0.00 N ATOM 0 H ARG A 21 -3.094 -2.044 15.103 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.179 0.430 14.093 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.604 -0.447 16.623 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.202 1.234 16.332 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.471 0.239 13.965 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.431 -0.283 15.334 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.875 1.908 16.045 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.454 2.566 15.257 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.250 1.509 13.271 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.848 4.180 15.544 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.815 5.300 14.578 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.488 2.953 12.035 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.739 4.608 12.600 1.00 0.00 H new ATOM 285 N CYS A 22 -0.184 1.144 15.369 1.00 0.00 N ATOM 286 CA CYS A 22 1.063 1.513 16.028 1.00 0.00 C ATOM 287 C CYS A 22 0.838 1.767 17.516 1.00 0.00 C ATOM 288 O CYS A 22 -0.286 2.017 17.949 1.00 0.00 O ATOM 289 CB CYS A 22 1.662 2.759 15.372 1.00 0.00 C ATOM 290 SG CYS A 22 1.466 2.813 13.562 1.00 0.00 S ATOM 0 H CYS A 22 -0.423 1.723 14.564 1.00 0.00 H new ATOM 0 HA CYS A 22 1.761 0.683 15.920 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.195 3.644 15.804 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.724 2.809 15.613 1.00 0.00 H new ATOM 295 N GLU A 23 1.915 1.700 18.292 1.00 0.00 N ATOM 296 CA GLU A 23 1.834 1.922 19.731 1.00 0.00 C ATOM 297 C GLU A 23 1.590 3.396 20.041 1.00 0.00 C ATOM 298 O GLU A 23 1.880 4.269 19.224 1.00 0.00 O ATOM 299 CB GLU A 23 3.120 1.451 20.415 1.00 0.00 C ATOM 300 CG GLU A 23 3.824 0.324 19.678 1.00 0.00 C ATOM 301 CD GLU A 23 4.463 -0.678 20.620 1.00 0.00 C ATOM 302 OE1 GLU A 23 3.807 -1.062 21.611 1.00 0.00 O ATOM 303 OE2 GLU A 23 5.618 -1.079 20.366 1.00 0.00 O ATOM 0 H GLU A 23 2.853 1.494 17.949 1.00 0.00 H new ATOM 0 HA GLU A 23 0.994 1.344 20.116 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.803 2.296 20.507 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.883 1.120 21.426 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.107 -0.190 19.038 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.590 0.744 19.026 1.00 0.00 H new ATOM 310 N SER A 24 1.055 3.664 21.228 1.00 0.00 N ATOM 311 CA SER A 24 0.767 5.031 21.645 1.00 0.00 C ATOM 312 C SER A 24 2.019 5.899 21.564 1.00 0.00 C ATOM 313 O SER A 24 2.707 6.111 22.562 1.00 0.00 O ATOM 314 CB SER A 24 0.214 5.045 23.072 1.00 0.00 C ATOM 315 OG SER A 24 -1.174 4.760 23.084 1.00 0.00 O ATOM 0 H SER A 24 0.812 2.953 21.918 1.00 0.00 H new ATOM 0 HA SER A 24 0.018 5.441 20.968 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.744 4.311 23.678 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.392 6.020 23.525 1.00 0.00 H new ATOM 0 HG SER A 24 -1.503 4.773 24.007 1.00 0.00 H new ATOM 321 N GLY A 25 2.308 6.399 20.366 1.00 0.00 N ATOM 322 CA GLY A 25 3.477 7.238 20.175 1.00 0.00 C ATOM 323 C GLY A 25 3.935 7.273 18.731 1.00 0.00 C ATOM 324 O GLY A 25 4.449 8.288 18.260 1.00 0.00 O ATOM 0 H GLY A 25 1.754 6.238 19.525 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.251 8.252 20.506 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.290 6.872 20.802 1.00 0.00 H new ATOM 328 N PHE A 26 3.752 6.162 18.026 1.00 0.00 N ATOM 329 CA PHE A 26 4.153 6.069 16.627 1.00 0.00 C ATOM 330 C PHE A 26 2.979 6.378 15.703 1.00 0.00 C ATOM 331 O PHE A 26 1.860 6.615 16.160 1.00 0.00 O ATOM 332 CB PHE A 26 4.701 4.673 16.324 1.00 0.00 C ATOM 333 CG PHE A 26 5.984 4.364 17.041 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.060 4.451 18.422 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.115 3.987 16.334 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.239 4.167 19.085 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.297 3.702 16.992 1.00 0.00 C ATOM 338 CZ PHE A 26 8.359 3.793 18.368 1.00 0.00 C ATOM 0 H PHE A 26 3.328 5.313 18.400 1.00 0.00 H new ATOM 0 HA PHE A 26 4.936 6.806 16.449 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.952 3.930 16.599 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.863 4.580 15.250 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.187 4.744 18.987 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.072 3.915 15.257 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.285 4.237 20.162 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.171 3.408 16.430 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.282 3.572 18.883 1.00 0.00 H new ATOM 348 N HIS A 27 3.242 6.375 14.400 1.00 0.00 N ATOM 349 CA HIS A 27 2.208 6.655 13.410 1.00 0.00 C ATOM 350 C HIS A 27 2.299 5.681 12.239 1.00 0.00 C ATOM 351 O HIS A 27 3.375 5.464 11.682 1.00 0.00 O ATOM 352 CB HIS A 27 2.334 8.093 12.904 1.00 0.00 C ATOM 353 CG HIS A 27 3.750 8.561 12.776 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.394 9.287 13.756 1.00 0.00 N ATOM 355 CD2 HIS A 27 4.648 8.402 11.776 1.00 0.00 C ATOM 356 CE1 HIS A 27 5.627 9.556 13.363 1.00 0.00 C ATOM 357 NE2 HIS A 27 5.806 9.029 12.165 1.00 0.00 N ATOM 0 H HIS A 27 4.162 6.182 14.005 1.00 0.00 H new ATOM 0 HA HIS A 27 1.237 6.530 13.889 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.845 8.172 11.933 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.801 8.757 13.584 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.484 7.879 10.845 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.363 10.112 13.925 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.665 9.080 11.618 1.00 0.00 H new ATOM 365 N ASP A 28 1.163 5.098 11.873 1.00 0.00 N ATOM 366 CA ASP A 28 1.114 4.147 10.768 1.00 0.00 C ATOM 367 C ASP A 28 1.504 4.819 9.455 1.00 0.00 C ATOM 368 O ASP A 28 0.772 5.660 8.933 1.00 0.00 O ATOM 369 CB ASP A 28 -0.286 3.543 10.649 1.00 0.00 C ATOM 370 CG ASP A 28 -0.549 2.956 9.276 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.623 3.238 8.705 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.320 2.214 8.773 1.00 0.00 O ATOM 0 H ASP A 28 0.264 5.267 12.325 1.00 0.00 H new ATOM 0 HA ASP A 28 1.829 3.351 10.975 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.408 2.765 11.403 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.029 4.312 10.861 1.00 0.00 H new ATOM 377 N CYS A 29 2.664 4.443 8.927 1.00 0.00 N ATOM 378 CA CYS A 29 3.154 5.010 7.676 1.00 0.00 C ATOM 379 C CYS A 29 3.204 3.948 6.581 1.00 0.00 C ATOM 380 O CYS A 29 3.991 4.048 5.640 1.00 0.00 O ATOM 381 CB CYS A 29 4.545 5.617 7.877 1.00 0.00 C ATOM 382 SG CYS A 29 5.712 4.526 8.752 1.00 0.00 S ATOM 0 H CYS A 29 3.282 3.748 9.346 1.00 0.00 H new ATOM 0 HA CYS A 29 2.464 5.795 7.366 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.963 5.872 6.903 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.446 6.548 8.435 1.00 0.00 H new ATOM 387 N GLY A 30 2.357 2.932 6.710 1.00 0.00 N ATOM 388 CA GLY A 30 2.320 1.867 5.725 1.00 0.00 C ATOM 389 C GLY A 30 2.139 2.388 4.314 1.00 0.00 C ATOM 390 O GLY A 30 2.337 1.656 3.344 1.00 0.00 O ATOM 0 H GLY A 30 1.695 2.827 7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.245 1.292 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.505 1.184 5.964 1.00 0.00 H new ATOM 394 N SER A 31 1.761 3.657 4.197 1.00 0.00 N ATOM 395 CA SER A 31 1.548 4.275 2.894 1.00 0.00 C ATOM 396 C SER A 31 2.657 3.886 1.921 1.00 0.00 C ATOM 397 O SER A 31 2.451 3.072 1.021 1.00 0.00 O ATOM 398 CB SER A 31 1.484 5.797 3.031 1.00 0.00 C ATOM 399 OG SER A 31 0.503 6.183 3.977 1.00 0.00 O ATOM 0 H SER A 31 1.596 4.277 4.990 1.00 0.00 H new ATOM 0 HA SER A 31 0.598 3.914 2.499 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.458 6.179 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.256 6.243 2.063 1.00 0.00 H new ATOM 0 HG SER A 31 0.483 7.160 4.047 1.00 0.00 H new ATOM 405 N ASP A 32 3.833 4.475 2.109 1.00 0.00 N ATOM 406 CA ASP A 32 4.976 4.191 1.249 1.00 0.00 C ATOM 407 C ASP A 32 6.017 3.356 1.988 1.00 0.00 C ATOM 408 O ASP A 32 7.216 3.473 1.733 1.00 0.00 O ATOM 409 CB ASP A 32 5.606 5.494 0.755 1.00 0.00 C ATOM 410 CG ASP A 32 5.435 6.631 1.744 1.00 0.00 C ATOM 411 OD1 ASP A 32 5.455 6.365 2.964 1.00 0.00 O ATOM 412 OD2 ASP A 32 5.283 7.787 1.297 1.00 0.00 O ATOM 0 H ASP A 32 4.020 5.152 2.849 1.00 0.00 H new ATOM 0 HA ASP A 32 4.621 3.620 0.391 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.668 5.334 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.156 5.774 -0.197 1.00 0.00 H new ATOM 417 N HIS A 33 5.551 2.515 2.906 1.00 0.00 N ATOM 418 CA HIS A 33 6.442 1.661 3.683 1.00 0.00 C ATOM 419 C HIS A 33 5.771 0.330 4.009 1.00 0.00 C ATOM 420 O HIS A 33 4.763 0.290 4.715 1.00 0.00 O ATOM 421 CB HIS A 33 6.861 2.365 4.973 1.00 0.00 C ATOM 422 CG HIS A 33 7.484 3.708 4.748 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.079 4.847 5.412 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.490 4.091 3.928 1.00 0.00 C ATOM 425 CE1 HIS A 33 7.807 5.872 5.008 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.672 5.440 4.108 1.00 0.00 N ATOM 0 H HIS A 33 4.562 2.407 3.130 1.00 0.00 H new ATOM 0 HA HIS A 33 7.330 1.462 3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.987 2.482 5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.567 1.732 5.510 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.046 3.454 3.257 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.711 6.890 5.355 1.00 0.00 H new ATOM 0 HE2 HIS A 33 9.363 6.015 3.625 1.00 0.00 H new ATOM 434 N TRP A 34 6.336 -0.754 3.491 1.00 0.00 N ATOM 435 CA TRP A 34 5.791 -2.086 3.728 1.00 0.00 C ATOM 436 C TRP A 34 6.793 -2.960 4.475 1.00 0.00 C ATOM 437 O TRP A 34 7.970 -2.617 4.583 1.00 0.00 O ATOM 438 CB TRP A 34 5.409 -2.746 2.402 1.00 0.00 C ATOM 439 CG TRP A 34 6.286 -2.334 1.259 1.00 0.00 C ATOM 440 CD1 TRP A 34 5.912 -1.626 0.152 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.684 -2.607 1.109 1.00 0.00 C ATOM 442 NE1 TRP A 34 6.993 -1.442 -0.676 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.092 -2.033 -0.111 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.630 -3.277 1.888 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.405 -2.112 -0.568 1.00 0.00 C ATOM 446 CZ3 TRP A 34 9.933 -3.355 1.433 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.311 -2.775 0.215 1.00 0.00 C ATOM 0 H TRP A 34 7.170 -0.737 2.905 1.00 0.00 H new ATOM 0 HA TRP A 34 4.898 -1.982 4.345 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.458 -3.829 2.516 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.375 -2.497 2.165 1.00 0.00 H new ATOM 0 HD1 TRP A 34 4.913 -1.264 -0.044 1.00 0.00 H new ATOM 0 HE1 TRP A 34 6.979 -0.946 -1.567 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.349 -3.726 2.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.698 -1.666 -1.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.672 -3.872 2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.337 -2.853 -0.112 1.00 0.00 H new ATOM 458 N CYS A 35 6.319 -4.090 4.988 1.00 0.00 N ATOM 459 CA CYS A 35 7.173 -5.013 5.725 1.00 0.00 C ATOM 460 C CYS A 35 7.580 -6.195 4.849 1.00 0.00 C ATOM 461 O CYS A 35 7.094 -6.346 3.728 1.00 0.00 O ATOM 462 CB CYS A 35 6.454 -5.516 6.978 1.00 0.00 C ATOM 463 SG CYS A 35 6.575 -4.393 8.407 1.00 0.00 S ATOM 0 H CYS A 35 5.347 -4.389 4.907 1.00 0.00 H new ATOM 0 HA CYS A 35 8.074 -4.477 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.402 -5.673 6.741 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.867 -6.486 7.256 1.00 0.00 H new ATOM 468 N ASP A 36 8.473 -7.029 5.370 1.00 0.00 N ATOM 469 CA ASP A 36 8.944 -8.199 4.637 1.00 0.00 C ATOM 470 C ASP A 36 7.771 -9.016 4.105 1.00 0.00 C ATOM 471 O ASP A 36 7.815 -9.529 2.988 1.00 0.00 O ATOM 472 CB ASP A 36 9.824 -9.070 5.535 1.00 0.00 C ATOM 473 CG ASP A 36 11.278 -8.643 5.511 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.580 -7.533 5.995 1.00 0.00 O ATOM 475 OD2 ASP A 36 12.116 -9.421 5.007 1.00 0.00 O ATOM 0 H ASP A 36 8.885 -6.917 6.296 1.00 0.00 H new ATOM 0 HA ASP A 36 9.535 -7.852 3.789 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.452 -9.024 6.558 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.748 -10.109 5.215 1.00 0.00 H new ATOM 480 N ALA A 37 6.724 -9.134 4.915 1.00 0.00 N ATOM 481 CA ALA A 37 5.539 -9.889 4.526 1.00 0.00 C ATOM 482 C ALA A 37 4.485 -8.976 3.908 1.00 0.00 C ATOM 483 O ALA A 37 4.045 -8.010 4.531 1.00 0.00 O ATOM 484 CB ALA A 37 4.964 -10.624 5.727 1.00 0.00 C ATOM 0 H ALA A 37 6.672 -8.717 5.844 1.00 0.00 H new ATOM 0 HA ALA A 37 5.835 -10.620 3.774 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.080 -11.183 5.422 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.710 -11.313 6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.690 -9.903 6.497 1.00 0.00 H new ATOM 490 N SER A 38 4.086 -9.287 2.679 1.00 0.00 N ATOM 491 CA SER A 38 3.088 -8.492 1.974 1.00 0.00 C ATOM 492 C SER A 38 1.783 -8.436 2.763 1.00 0.00 C ATOM 493 O SER A 38 0.829 -9.151 2.458 1.00 0.00 O ATOM 494 CB SER A 38 2.831 -9.073 0.582 1.00 0.00 C ATOM 495 OG SER A 38 3.983 -8.965 -0.235 1.00 0.00 O ATOM 0 H SER A 38 4.439 -10.085 2.151 1.00 0.00 H new ATOM 0 HA SER A 38 3.474 -7.478 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.540 -10.120 0.669 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.998 -8.549 0.113 1.00 0.00 H new ATOM 0 HG SER A 38 3.794 -9.345 -1.119 1.00 0.00 H new ATOM 501 N GLY A 39 1.749 -7.581 3.780 1.00 0.00 N ATOM 502 CA GLY A 39 0.558 -7.447 4.598 1.00 0.00 C ATOM 503 C GLY A 39 0.802 -6.624 5.848 1.00 0.00 C ATOM 504 O GLY A 39 -0.132 -6.066 6.424 1.00 0.00 O ATOM 0 H GLY A 39 2.526 -6.978 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.233 -6.982 4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.203 -8.438 4.883 1.00 0.00 H new ATOM 508 N ASP A 40 2.059 -6.550 6.269 1.00 0.00 N ATOM 509 CA ASP A 40 2.423 -5.790 7.459 1.00 0.00 C ATOM 510 C ASP A 40 2.758 -4.345 7.100 1.00 0.00 C ATOM 511 O ASP A 40 3.531 -4.088 6.177 1.00 0.00 O ATOM 512 CB ASP A 40 3.614 -6.443 8.163 1.00 0.00 C ATOM 513 CG ASP A 40 3.185 -7.440 9.221 1.00 0.00 C ATOM 514 OD1 ASP A 40 2.037 -7.337 9.703 1.00 0.00 O ATOM 515 OD2 ASP A 40 3.997 -8.323 9.568 1.00 0.00 O ATOM 0 H ASP A 40 2.843 -7.007 5.804 1.00 0.00 H new ATOM 0 HA ASP A 40 1.568 -5.789 8.135 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.237 -6.947 7.424 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.228 -5.670 8.624 1.00 0.00 H new ATOM 520 N ARG A 41 2.171 -3.407 7.836 1.00 0.00 N ATOM 521 CA ARG A 41 2.406 -1.988 7.593 1.00 0.00 C ATOM 522 C ARG A 41 3.496 -1.452 8.516 1.00 0.00 C ATOM 523 O ARG A 41 3.482 -1.701 9.722 1.00 0.00 O ATOM 524 CB ARG A 41 1.114 -1.194 7.796 1.00 0.00 C ATOM 525 CG ARG A 41 0.060 -1.941 8.598 1.00 0.00 C ATOM 526 CD ARG A 41 -1.140 -1.057 8.899 1.00 0.00 C ATOM 527 NE ARG A 41 -2.090 -1.026 7.790 1.00 0.00 N ATOM 528 CZ ARG A 41 -1.983 -0.200 6.754 1.00 0.00 C ATOM 529 NH1 ARG A 41 -0.974 0.657 6.687 1.00 0.00 N ATOM 530 NH2 ARG A 41 -2.887 -0.232 5.783 1.00 0.00 N ATOM 0 H ARG A 41 1.530 -3.603 8.605 1.00 0.00 H new ATOM 0 HA ARG A 41 2.738 -1.871 6.561 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.349 -0.258 8.303 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.700 -0.934 6.822 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.265 -2.821 8.043 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.496 -2.296 9.532 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.642 -1.420 9.796 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.799 -0.044 9.113 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.878 -1.673 7.812 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.277 0.684 7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.894 1.290 5.891 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.664 -0.891 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.804 0.402 4.988 1.00 0.00 H new ATOM 544 N CYS A 42 4.440 -0.715 7.941 1.00 0.00 N ATOM 545 CA CYS A 42 5.539 -0.143 8.711 1.00 0.00 C ATOM 546 C CYS A 42 5.092 1.119 9.442 1.00 0.00 C ATOM 547 O CYS A 42 4.542 2.039 8.836 1.00 0.00 O ATOM 548 CB CYS A 42 6.720 0.177 7.792 1.00 0.00 C ATOM 549 SG CYS A 42 7.900 -1.196 7.592 1.00 0.00 S ATOM 0 H CYS A 42 4.466 -0.500 6.944 1.00 0.00 H new ATOM 0 HA CYS A 42 5.853 -0.878 9.452 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.337 0.459 6.811 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.250 1.043 8.188 1.00 0.00 H new ATOM 554 N CYS A 43 5.333 1.156 10.748 1.00 0.00 N ATOM 555 CA CYS A 43 4.956 2.305 11.564 1.00 0.00 C ATOM 556 C CYS A 43 6.165 3.192 11.844 1.00 0.00 C ATOM 557 O CYS A 43 7.240 2.704 12.196 1.00 0.00 O ATOM 558 CB CYS A 43 4.335 1.839 12.882 1.00 0.00 C ATOM 559 SG CYS A 43 2.580 1.366 12.751 1.00 0.00 S ATOM 0 H CYS A 43 5.788 0.403 11.265 1.00 0.00 H new ATOM 0 HA CYS A 43 4.220 2.888 11.010 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.903 0.988 13.258 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.431 2.637 13.619 1.00 0.00 H new ATOM 564 N CYS A 44 5.982 4.499 11.687 1.00 0.00 N ATOM 565 CA CYS A 44 7.056 5.456 11.922 1.00 0.00 C ATOM 566 C CYS A 44 6.798 6.261 13.193 1.00 0.00 C ATOM 567 O CYS A 44 5.698 6.769 13.406 1.00 0.00 O ATOM 568 CB CYS A 44 7.197 6.401 10.727 1.00 0.00 C ATOM 569 SG CYS A 44 7.385 5.552 9.127 1.00 0.00 S ATOM 0 H CYS A 44 5.099 4.920 11.398 1.00 0.00 H new ATOM 0 HA CYS A 44 7.984 4.899 12.047 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.320 7.047 10.683 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.061 7.046 10.888 1.00 0.00 H new ATOM 574 N ALA A 45 7.821 6.372 14.034 1.00 0.00 N ATOM 575 CA ALA A 45 7.707 7.117 15.282 1.00 0.00 C ATOM 576 C ALA A 45 7.824 8.617 15.039 1.00 0.00 C ATOM 577 O ALA A 45 7.635 9.421 15.954 1.00 0.00 O ATOM 578 CB ALA A 45 8.768 6.656 16.271 1.00 0.00 C ATOM 0 H ALA A 45 8.738 5.955 13.874 1.00 0.00 H new ATOM 0 HA ALA A 45 6.722 6.920 15.705 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.671 7.221 17.198 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.636 5.594 16.478 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.758 6.823 15.847 1.00 0.00 H new TER 584 ALA A 45