USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 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 7 ASN : amide:sc= -0.762 K(o=-0.76,f=-3.3!) USER MOD Single : A 8 GLN : amide:sc=-0.00409 X(o=-0.0041,f=-0.075) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -1.43 F(o=-3.9!,f=-1.4) USER MOD Single : A 13 ASN :FLIP amide:sc= -2.96! C(o=-5.8!,f=-3!) USER MOD Single : A 14 HIS : no HD1:sc= -0.511 X(o=-0.51,f=-0.72) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 84:sc= 0.948 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 58:sc= -0.399 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 5.464 3.386 -1.263 1.00 0.00 N ATOM 29 CA GLY A 3 5.849 4.765 -1.514 1.00 0.00 C ATOM 30 C GLY A 3 4.628 5.687 -1.493 1.00 0.00 C ATOM 31 O GLY A 3 4.646 6.730 -0.841 1.00 0.00 O ATOM 0 HA2 GLY A 3 6.567 5.089 -0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.347 4.837 -2.481 1.00 0.00 H new ATOM 35 N CYS A 4 3.598 5.270 -2.214 1.00 0.00 N ATOM 36 CA CYS A 4 2.372 6.045 -2.286 1.00 0.00 C ATOM 37 C CYS A 4 1.743 6.080 -0.892 1.00 0.00 C ATOM 38 O CYS A 4 2.083 5.269 -0.033 1.00 0.00 O ATOM 39 CB CYS A 4 1.408 5.484 -3.333 1.00 0.00 C ATOM 40 SG CYS A 4 1.428 6.357 -4.941 1.00 0.00 S ATOM 0 H CYS A 4 3.588 4.405 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 4 2.600 7.062 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.649 4.434 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.396 5.518 -2.930 1.00 0.00 H new ATOM 45 N PRO A 5 0.812 7.055 -0.705 1.00 0.00 N ATOM 46 CA PRO A 5 0.468 7.975 -1.775 1.00 0.00 C ATOM 47 C PRO A 5 1.569 9.018 -1.978 1.00 0.00 C ATOM 48 O PRO A 5 2.397 9.231 -1.093 1.00 0.00 O ATOM 49 CB PRO A 5 -0.860 8.586 -1.357 1.00 0.00 C ATOM 50 CG PRO A 5 -0.980 8.338 0.138 1.00 0.00 C ATOM 51 CD PRO A 5 0.066 7.304 0.524 1.00 0.00 C ATOM 0 HA PRO A 5 0.377 7.480 -2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.886 9.653 -1.579 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.688 8.127 -1.897 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.825 9.264 0.692 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.979 7.981 0.387 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.718 7.676 1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.398 6.391 0.897 1.00 0.00 H new ATOM 59 N GLY A 6 1.543 9.640 -3.147 1.00 0.00 N ATOM 60 CA GLY A 6 2.529 10.656 -3.476 1.00 0.00 C ATOM 61 C GLY A 6 3.901 10.027 -3.725 1.00 0.00 C ATOM 62 O GLY A 6 4.907 10.491 -3.190 1.00 0.00 O ATOM 0 H GLY A 6 0.855 9.460 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.210 11.204 -4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.598 11.378 -2.662 1.00 0.00 H new ATOM 66 N ASN A 7 3.899 8.980 -4.537 1.00 0.00 N ATOM 67 CA ASN A 7 5.131 8.283 -4.863 1.00 0.00 C ATOM 68 C ASN A 7 4.834 7.179 -5.880 1.00 0.00 C ATOM 69 O ASN A 7 4.789 6.001 -5.528 1.00 0.00 O ATOM 70 CB ASN A 7 5.740 7.629 -3.621 1.00 0.00 C ATOM 71 CG ASN A 7 6.988 8.385 -3.159 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.314 9.453 -3.649 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.664 7.772 -2.192 1.00 0.00 N ATOM 0 H ASN A 7 3.063 8.598 -4.979 1.00 0.00 H new ATOM 0 HA ASN A 7 5.833 9.012 -5.268 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.004 7.610 -2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.999 6.593 -3.841 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.512 8.195 -1.815 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.335 6.878 -1.827 1.00 0.00 H new ATOM 80 N GLN A 8 4.639 7.599 -7.121 1.00 0.00 N ATOM 81 CA GLN A 8 4.347 6.661 -8.192 1.00 0.00 C ATOM 82 C GLN A 8 5.644 6.197 -8.859 1.00 0.00 C ATOM 83 O GLN A 8 5.684 5.132 -9.473 1.00 0.00 O ATOM 84 CB GLN A 8 3.394 7.278 -9.217 1.00 0.00 C ATOM 85 CG GLN A 8 2.234 6.330 -9.527 1.00 0.00 C ATOM 86 CD GLN A 8 0.912 7.094 -9.625 1.00 0.00 C ATOM 87 OE1 GLN A 8 0.510 7.809 -8.722 1.00 0.00 O ATOM 88 NE2 GLN A 8 0.260 6.903 -10.768 1.00 0.00 N ATOM 0 H GLN A 8 4.677 8.577 -7.409 1.00 0.00 H new ATOM 0 HA GLN A 8 3.851 5.791 -7.762 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.005 8.222 -8.835 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.938 7.505 -10.134 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.427 5.808 -10.464 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.162 5.571 -8.748 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.653 6.291 -11.483 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.633 7.369 -10.930 1.00 0.00 H new ATOM 97 N LEU A 9 6.673 7.020 -8.716 1.00 0.00 N ATOM 98 CA LEU A 9 7.967 6.708 -9.297 1.00 0.00 C ATOM 99 C LEU A 9 8.691 5.698 -8.405 1.00 0.00 C ATOM 100 O LEU A 9 9.566 4.969 -8.870 1.00 0.00 O ATOM 101 CB LEU A 9 8.765 7.989 -9.549 1.00 0.00 C ATOM 102 CG LEU A 9 9.530 8.549 -8.349 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.988 8.837 -8.714 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.828 9.783 -7.779 1.00 0.00 C ATOM 0 H LEU A 9 6.636 7.903 -8.206 1.00 0.00 H new ATOM 0 HA LEU A 9 7.843 6.240 -10.274 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.477 7.798 -10.352 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.079 8.756 -9.908 1.00 0.00 H new ATOM 0 HG LEU A 9 9.538 7.792 -7.565 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.509 9.234 -7.843 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.471 7.915 -9.037 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.023 9.567 -9.522 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.392 10.161 -6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.769 10.555 -8.546 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.822 9.513 -7.457 1.00 0.00 H new ATOM 116 N LYS A 10 8.300 5.688 -7.139 1.00 0.00 N ATOM 117 CA LYS A 10 8.901 4.779 -6.177 1.00 0.00 C ATOM 118 C LYS A 10 8.415 3.356 -6.453 1.00 0.00 C ATOM 119 O LYS A 10 9.092 2.387 -6.113 1.00 0.00 O ATOM 120 CB LYS A 10 8.631 5.256 -4.749 1.00 0.00 C ATOM 121 CG LYS A 10 9.929 5.339 -3.943 1.00 0.00 C ATOM 122 CD LYS A 10 9.725 4.818 -2.519 1.00 0.00 C ATOM 123 CE LYS A 10 11.065 4.500 -1.854 1.00 0.00 C ATOM 124 NZ LYS A 10 11.042 4.893 -0.427 1.00 0.00 N ATOM 0 H LYS A 10 7.575 6.295 -6.757 1.00 0.00 H new ATOM 0 HA LYS A 10 9.986 4.771 -6.286 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.151 6.234 -4.773 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.938 4.573 -4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.707 4.758 -4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.275 6.372 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.190 5.562 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.104 3.922 -2.541 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.277 3.434 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.868 5.027 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.959 4.670 0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.861 5.914 -0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.289 4.371 0.065 1.00 0.00 H new ATOM 137 N CYS A 11 7.244 3.274 -7.068 1.00 0.00 N ATOM 138 CA CYS A 11 6.658 1.984 -7.394 1.00 0.00 C ATOM 139 C CYS A 11 7.349 1.446 -8.648 1.00 0.00 C ATOM 140 O CYS A 11 7.524 0.237 -8.794 1.00 0.00 O ATOM 141 CB CYS A 11 5.142 2.081 -7.575 1.00 0.00 C ATOM 142 SG CYS A 11 4.230 2.684 -6.107 1.00 0.00 S ATOM 0 H CYS A 11 6.685 4.080 -7.349 1.00 0.00 H new ATOM 0 HA CYS A 11 6.816 1.291 -6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.932 2.745 -8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.759 1.097 -7.844 1.00 0.00 H new ATOM 147 N ASN A 12 7.724 2.370 -9.521 1.00 0.00 N ATOM 148 CA ASN A 12 8.393 2.003 -10.758 1.00 0.00 C ATOM 149 C ASN A 12 9.831 1.580 -10.449 1.00 0.00 C ATOM 150 O ASN A 12 10.325 0.598 -11.001 1.00 0.00 O ATOM 151 CB ASN A 12 8.445 3.185 -11.727 1.00 0.00 C ATOM 152 CG ASN A 12 9.549 2.992 -12.768 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.751 1.724 -13.114 1.00 0.00 O flip ATOM 154 ND2 ASN A 12 10.177 3.933 -13.228 1.00 0.00 N flip ATOM 0 H ASN A 12 7.577 3.372 -9.396 1.00 0.00 H new ATOM 0 HA ASN A 12 7.834 1.187 -11.215 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.483 3.292 -12.228 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.620 4.107 -11.173 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.972 4.883 -12.919 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.907 3.769 -13.921 1.00 0.00 H new ATOM 161 N ASN A 13 10.462 2.343 -9.569 1.00 0.00 N ATOM 162 CA ASN A 13 11.833 2.060 -9.181 1.00 0.00 C ATOM 163 C ASN A 13 11.869 0.775 -8.351 1.00 0.00 C ATOM 164 O ASN A 13 12.823 0.003 -8.438 1.00 0.00 O ATOM 165 CB ASN A 13 12.408 3.191 -8.325 1.00 0.00 C ATOM 166 CG ASN A 13 12.141 4.554 -8.967 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.918 5.530 -8.091 1.00 0.00 O flip ATOM 168 ND2 ASN A 13 12.138 4.709 -10.177 1.00 0.00 N flip ATOM 0 H ASN A 13 10.049 3.157 -9.114 1.00 0.00 H new ATOM 0 HA ASN A 13 12.426 1.958 -10.090 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.964 3.160 -7.330 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.481 3.048 -8.200 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.317 3.916 -10.793 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.957 5.632 -10.573 1.00 0.00 H new ATOM 175 N HIS A 14 10.818 0.585 -7.567 1.00 0.00 N ATOM 176 CA HIS A 14 10.718 -0.593 -6.723 1.00 0.00 C ATOM 177 C HIS A 14 10.428 -1.821 -7.588 1.00 0.00 C ATOM 178 O HIS A 14 10.878 -2.923 -7.279 1.00 0.00 O ATOM 179 CB HIS A 14 9.676 -0.385 -5.621 1.00 0.00 C ATOM 180 CG HIS A 14 9.256 -1.657 -4.925 1.00 0.00 C ATOM 181 ND1 HIS A 14 9.724 -2.016 -3.673 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.407 -2.650 -5.318 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.176 -3.175 -3.338 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.360 -3.566 -4.359 1.00 0.00 N ATOM 0 H HIS A 14 10.028 1.227 -7.499 1.00 0.00 H new ATOM 0 HA HIS A 14 11.668 -0.764 -6.217 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.078 0.306 -4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.795 0.089 -6.053 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.865 -2.685 -6.251 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.346 -3.715 -2.418 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.805 -4.422 -4.382 1.00 0.00 H new ATOM 192 N CYS A 15 9.678 -1.589 -8.656 1.00 0.00 N ATOM 193 CA CYS A 15 9.323 -2.663 -9.568 1.00 0.00 C ATOM 194 C CYS A 15 10.543 -2.978 -10.437 1.00 0.00 C ATOM 195 O CYS A 15 10.697 -4.103 -10.911 1.00 0.00 O ATOM 196 CB CYS A 15 8.098 -2.306 -10.412 1.00 0.00 C ATOM 197 SG CYS A 15 6.520 -2.245 -9.488 1.00 0.00 S ATOM 0 H CYS A 15 9.307 -0.673 -8.910 1.00 0.00 H new ATOM 0 HA CYS A 15 9.045 -3.550 -8.999 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.267 -1.336 -10.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.004 -3.035 -11.217 1.00 0.00 H new ATOM 202 N LYS A 16 11.378 -1.966 -10.619 1.00 0.00 N ATOM 203 CA LYS A 16 12.578 -2.121 -11.422 1.00 0.00 C ATOM 204 C LYS A 16 13.678 -2.758 -10.570 1.00 0.00 C ATOM 205 O LYS A 16 14.587 -3.395 -11.099 1.00 0.00 O ATOM 206 CB LYS A 16 12.982 -0.783 -12.046 1.00 0.00 C ATOM 207 CG LYS A 16 14.161 -0.162 -11.295 1.00 0.00 C ATOM 208 CD LYS A 16 14.240 1.345 -11.549 1.00 0.00 C ATOM 209 CE LYS A 16 15.439 1.690 -12.435 1.00 0.00 C ATOM 210 NZ LYS A 16 16.363 2.601 -11.725 1.00 0.00 N ATOM 0 H LYS A 16 11.247 -1.035 -10.224 1.00 0.00 H new ATOM 0 HA LYS A 16 12.392 -2.794 -12.259 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.250 -0.932 -13.092 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.134 -0.099 -12.028 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.055 -0.349 -10.226 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.089 -0.637 -11.612 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.321 1.686 -12.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.321 1.874 -10.599 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.964 0.778 -12.718 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.094 2.158 -13.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.171 2.825 -12.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.863 3.479 -11.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.706 2.141 -10.858 1.00 0.00 H new ATOM 223 N SER A 17 13.558 -2.565 -9.264 1.00 0.00 N ATOM 224 CA SER A 17 14.530 -3.113 -8.334 1.00 0.00 C ATOM 225 C SER A 17 14.182 -4.567 -8.010 1.00 0.00 C ATOM 226 O SER A 17 15.070 -5.381 -7.760 1.00 0.00 O ATOM 227 CB SER A 17 14.593 -2.283 -7.050 1.00 0.00 C ATOM 228 OG SER A 17 15.934 -1.989 -6.669 1.00 0.00 O ATOM 0 H SER A 17 12.802 -2.037 -8.829 1.00 0.00 H new ATOM 0 HA SER A 17 15.512 -3.078 -8.805 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.045 -1.352 -7.193 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.098 -2.824 -6.244 1.00 0.00 H new ATOM 0 HG SER A 17 15.931 -1.457 -5.846 1.00 0.00 H new ATOM 234 N ILE A 18 12.887 -4.849 -8.024 1.00 0.00 N ATOM 235 CA ILE A 18 12.411 -6.191 -7.734 1.00 0.00 C ATOM 236 C ILE A 18 12.608 -7.075 -8.967 1.00 0.00 C ATOM 237 O ILE A 18 13.231 -8.133 -8.884 1.00 0.00 O ATOM 238 CB ILE A 18 10.966 -6.150 -7.233 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.024 -5.624 -8.317 1.00 0.00 C ATOM 240 CG2 ILE A 18 10.858 -5.342 -5.938 1.00 0.00 C ATOM 241 CD1 ILE A 18 9.589 -6.748 -9.259 1.00 0.00 C ATOM 0 H ILE A 18 12.153 -4.171 -8.231 1.00 0.00 H new ATOM 0 HA ILE A 18 12.993 -6.635 -6.926 1.00 0.00 H new ATOM 0 HB ILE A 18 10.655 -7.169 -7.004 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.146 -5.173 -7.854 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.522 -4.840 -8.887 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.821 -5.328 -5.603 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.481 -5.800 -5.170 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.195 -4.321 -6.117 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.920 -6.346 -10.020 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.467 -7.180 -9.739 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.070 -7.519 -8.690 1.00 0.00 H new ATOM 253 N SER A 19 12.067 -6.609 -10.083 1.00 0.00 N ATOM 254 CA SER A 19 12.176 -7.344 -11.332 1.00 0.00 C ATOM 255 C SER A 19 10.927 -7.114 -12.185 1.00 0.00 C ATOM 256 O SER A 19 10.138 -8.034 -12.398 1.00 0.00 O ATOM 257 CB SER A 19 12.376 -8.839 -11.075 1.00 0.00 C ATOM 258 OG SER A 19 13.752 -9.176 -10.929 1.00 0.00 O ATOM 0 H SER A 19 11.552 -5.731 -10.148 1.00 0.00 H new ATOM 0 HA SER A 19 13.049 -6.976 -11.871 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.835 -9.128 -10.174 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.949 -9.409 -11.900 1.00 0.00 H new ATOM 0 HG SER A 19 14.032 -9.015 -10.004 1.00 0.00 H new ATOM 264 N CYS A 20 10.786 -5.882 -12.651 1.00 0.00 N ATOM 265 CA CYS A 20 9.646 -5.520 -13.476 1.00 0.00 C ATOM 266 C CYS A 20 10.043 -4.323 -14.344 1.00 0.00 C ATOM 267 O CYS A 20 11.209 -3.935 -14.377 1.00 0.00 O ATOM 268 CB CYS A 20 8.406 -5.225 -12.630 1.00 0.00 C ATOM 269 SG CYS A 20 7.283 -6.650 -12.392 1.00 0.00 S ATOM 0 H CYS A 20 11.442 -5.122 -12.473 1.00 0.00 H new ATOM 0 HA CYS A 20 9.376 -6.359 -14.117 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.727 -4.866 -11.652 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.848 -4.415 -13.099 1.00 0.00 H new ATOM 274 N ARG A 21 9.049 -3.772 -15.025 1.00 0.00 N ATOM 275 CA ARG A 21 9.279 -2.628 -15.891 1.00 0.00 C ATOM 276 C ARG A 21 8.827 -1.340 -15.199 1.00 0.00 C ATOM 277 O ARG A 21 9.634 -0.441 -14.966 1.00 0.00 O ATOM 278 CB ARG A 21 8.527 -2.779 -17.214 1.00 0.00 C ATOM 279 CG ARG A 21 9.139 -3.890 -18.069 1.00 0.00 C ATOM 280 CD ARG A 21 10.125 -3.317 -19.089 1.00 0.00 C ATOM 281 NE ARG A 21 9.991 -4.031 -20.379 1.00 0.00 N ATOM 282 CZ ARG A 21 8.866 -4.042 -21.124 1.00 0.00 C ATOM 283 NH1 ARG A 21 7.765 -3.378 -20.712 1.00 0.00 N ATOM 284 NH2 ARG A 21 8.857 -4.713 -22.261 1.00 0.00 N ATOM 0 H ARG A 21 8.082 -4.097 -14.995 1.00 0.00 H new ATOM 0 HA ARG A 21 10.348 -2.578 -16.098 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.479 -3.003 -17.017 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.554 -1.837 -17.762 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.650 -4.608 -17.427 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.348 -4.432 -18.587 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.936 -2.253 -19.232 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.144 -3.413 -18.715 1.00 0.00 H new ATOM 0 HE ARG A 21 10.800 -4.547 -20.726 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.780 -2.863 -19.832 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.919 -3.391 -21.281 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.692 -5.213 -22.565 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.015 -4.731 -22.836 1.00 0.00 H new ATOM 297 N ALA A 22 7.540 -1.292 -14.891 1.00 0.00 N ATOM 298 CA ALA A 22 6.971 -0.129 -14.231 1.00 0.00 C ATOM 299 C ALA A 22 5.621 -0.505 -13.618 1.00 0.00 C ATOM 300 O ALA A 22 4.848 -1.250 -14.219 1.00 0.00 O ATOM 301 CB ALA A 22 6.856 1.022 -15.233 1.00 0.00 C ATOM 0 H ALA A 22 6.874 -2.040 -15.086 1.00 0.00 H new ATOM 0 HA ALA A 22 7.619 0.207 -13.421 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.429 1.894 -14.738 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.845 1.271 -15.617 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.211 0.722 -16.059 1.00 0.00 H new ATOM 307 N GLY A 23 5.378 0.028 -12.429 1.00 0.00 N ATOM 308 CA GLY A 23 4.134 -0.242 -11.728 1.00 0.00 C ATOM 309 C GLY A 23 3.315 1.038 -11.551 1.00 0.00 C ATOM 310 O GLY A 23 3.506 2.007 -12.283 1.00 0.00 O ATOM 0 H GLY A 23 6.021 0.645 -11.934 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.551 -0.977 -12.284 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.349 -0.678 -10.752 1.00 0.00 H new ATOM 314 N TYR A 24 2.421 0.999 -10.574 1.00 0.00 N ATOM 315 CA TYR A 24 1.572 2.144 -10.291 1.00 0.00 C ATOM 316 C TYR A 24 0.744 1.914 -9.025 1.00 0.00 C ATOM 317 O TYR A 24 0.545 0.774 -8.608 1.00 0.00 O ATOM 318 CB TYR A 24 0.627 2.274 -11.487 1.00 0.00 C ATOM 319 CG TYR A 24 -0.363 1.116 -11.627 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.358 0.941 -10.688 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.259 0.245 -12.694 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.290 -0.149 -10.820 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.191 -0.845 -12.826 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.160 -0.988 -11.882 1.00 0.00 C ATOM 325 OH TYR A 24 -3.039 -2.018 -12.007 1.00 0.00 O ATOM 0 H TYR A 24 2.266 0.193 -9.969 1.00 0.00 H new ATOM 0 HA TYR A 24 2.175 3.039 -10.135 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.069 3.206 -11.397 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.220 2.344 -12.399 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.438 1.622 -9.853 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.521 0.381 -13.429 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.074 -0.297 -10.092 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.122 -1.533 -13.656 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.826 -2.534 -12.813 1.00 0.00 H new ATOM 335 N CYS A 25 0.284 3.014 -8.449 1.00 0.00 N ATOM 336 CA CYS A 25 -0.517 2.946 -7.239 1.00 0.00 C ATOM 337 C CYS A 25 -1.981 2.756 -7.642 1.00 0.00 C ATOM 338 O CYS A 25 -2.532 3.562 -8.390 1.00 0.00 O ATOM 339 CB CYS A 25 -0.323 4.185 -6.362 1.00 0.00 C ATOM 340 SG CYS A 25 1.421 4.661 -6.080 1.00 0.00 S ATOM 0 H CYS A 25 0.451 3.958 -8.798 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.195 2.099 -6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.844 5.024 -6.823 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.797 4.007 -5.397 1.00 0.00 H new ATOM 345 N ASP A 26 -2.568 1.685 -7.128 1.00 0.00 N ATOM 346 CA ASP A 26 -3.957 1.379 -7.426 1.00 0.00 C ATOM 347 C ASP A 26 -4.762 2.679 -7.479 1.00 0.00 C ATOM 348 O ASP A 26 -5.132 3.226 -6.441 1.00 0.00 O ATOM 349 CB ASP A 26 -4.569 0.488 -6.342 1.00 0.00 C ATOM 350 CG ASP A 26 -5.750 -0.369 -6.801 1.00 0.00 C ATOM 351 OD1 ASP A 26 -6.349 -0.119 -7.858 1.00 0.00 O ATOM 352 OD2 ASP A 26 -6.055 -1.343 -6.012 1.00 0.00 O ATOM 0 H ASP A 26 -2.108 1.019 -6.508 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.990 0.858 -8.383 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.792 -0.170 -5.952 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.897 1.119 -5.516 1.00 0.00 H new ATOM 358 N ALA A 27 -5.008 3.135 -8.698 1.00 0.00 N ATOM 359 CA ALA A 27 -5.762 4.361 -8.900 1.00 0.00 C ATOM 360 C ALA A 27 -7.215 4.136 -8.476 1.00 0.00 C ATOM 361 O ALA A 27 -8.007 5.077 -8.438 1.00 0.00 O ATOM 362 CB ALA A 27 -5.642 4.800 -10.360 1.00 0.00 C ATOM 0 H ALA A 27 -4.699 2.678 -9.556 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.359 5.165 -8.284 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.208 5.719 -10.511 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.594 4.975 -10.602 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.039 4.019 -11.009 1.00 0.00 H new ATOM 368 N ALA A 28 -7.521 2.885 -8.167 1.00 0.00 N ATOM 369 CA ALA A 28 -8.865 2.525 -7.747 1.00 0.00 C ATOM 370 C ALA A 28 -8.905 2.412 -6.222 1.00 0.00 C ATOM 371 O ALA A 28 -9.941 2.081 -5.647 1.00 0.00 O ATOM 372 CB ALA A 28 -9.286 1.227 -8.440 1.00 0.00 C ATOM 0 H ALA A 28 -6.862 2.108 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.578 3.296 -8.039 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.294 0.957 -8.125 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.269 1.369 -9.521 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.595 0.429 -8.169 1.00 0.00 H new ATOM 378 N THR A 29 -7.764 2.692 -5.610 1.00 0.00 N ATOM 379 CA THR A 29 -7.656 2.626 -4.162 1.00 0.00 C ATOM 380 C THR A 29 -7.161 3.961 -3.603 1.00 0.00 C ATOM 381 O THR A 29 -6.591 4.009 -2.514 1.00 0.00 O ATOM 382 CB THR A 29 -6.748 1.446 -3.810 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.359 0.869 -2.658 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.371 1.893 -3.316 1.00 0.00 C ATOM 0 H THR A 29 -6.906 2.965 -6.090 1.00 0.00 H new ATOM 0 HA THR A 29 -8.628 2.456 -3.700 1.00 0.00 H new ATOM 0 HB THR A 29 -6.630 0.806 -4.685 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.835 0.095 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.767 1.017 -3.080 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.877 2.476 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.486 2.505 -2.422 1.00 0.00 H new ATOM 392 N LEU A 30 -7.397 5.013 -4.373 1.00 0.00 N ATOM 393 CA LEU A 30 -6.983 6.345 -3.968 1.00 0.00 C ATOM 394 C LEU A 30 -5.455 6.431 -3.999 1.00 0.00 C ATOM 395 O LEU A 30 -4.861 7.239 -3.288 1.00 0.00 O ATOM 396 CB LEU A 30 -7.591 6.707 -2.612 1.00 0.00 C ATOM 397 CG LEU A 30 -9.069 6.356 -2.425 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.457 6.387 -0.946 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.960 7.269 -3.270 1.00 0.00 C ATOM 0 H LEU A 30 -7.870 4.970 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.360 7.090 -4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.017 6.205 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.470 7.779 -2.456 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.225 5.337 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.512 6.134 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.854 5.664 -0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.282 7.385 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.005 6.999 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.806 8.306 -2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.704 7.154 -4.323 1.00 0.00 H new ATOM 411 N TRP A 31 -4.864 5.586 -4.831 1.00 0.00 N ATOM 412 CA TRP A 31 -3.417 5.557 -4.964 1.00 0.00 C ATOM 413 C TRP A 31 -2.818 5.370 -3.569 1.00 0.00 C ATOM 414 O TRP A 31 -2.604 6.342 -2.846 1.00 0.00 O ATOM 415 CB TRP A 31 -2.906 6.814 -5.671 1.00 0.00 C ATOM 416 CG TRP A 31 -3.289 6.895 -7.150 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.521 6.634 -8.217 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.574 7.276 -7.686 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.214 6.818 -9.396 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.502 7.221 -9.063 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.757 7.655 -7.028 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.581 7.532 -9.899 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.826 7.963 -7.879 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.770 7.912 -9.267 1.00 0.00 C ATOM 0 H TRP A 31 -5.360 4.917 -5.419 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.104 4.723 -5.592 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.297 7.692 -5.156 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.820 6.851 -5.585 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.489 6.319 -8.161 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.848 6.683 -10.339 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.835 7.705 -5.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.500 7.481 -10.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.759 8.261 -7.425 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.640 8.165 -9.855 1.00 0.00 H new ATOM 435 N LEU A 32 -2.563 4.114 -3.233 1.00 0.00 N ATOM 436 CA LEU A 32 -1.993 3.787 -1.937 1.00 0.00 C ATOM 437 C LEU A 32 -1.025 2.612 -2.092 1.00 0.00 C ATOM 438 O LEU A 32 0.106 2.667 -1.612 1.00 0.00 O ATOM 439 CB LEU A 32 -3.100 3.540 -0.911 1.00 0.00 C ATOM 440 CG LEU A 32 -3.703 4.788 -0.261 1.00 0.00 C ATOM 441 CD1 LEU A 32 -4.745 4.408 0.793 1.00 0.00 C ATOM 442 CD2 LEU A 32 -2.609 5.690 0.313 1.00 0.00 C ATOM 0 H LEU A 32 -2.741 3.311 -3.836 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.416 4.628 -1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.902 2.985 -1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.702 2.901 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.219 5.360 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.158 5.313 1.239 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.546 3.837 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.275 3.803 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.064 6.569 0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.044 5.142 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.938 6.003 -0.487 1.00 0.00 H new ATOM 454 N ARG A 33 -1.505 1.576 -2.765 1.00 0.00 N ATOM 455 CA ARG A 33 -0.697 0.390 -2.989 1.00 0.00 C ATOM 456 C ARG A 33 0.390 0.677 -4.027 1.00 0.00 C ATOM 457 O ARG A 33 0.435 1.765 -4.600 1.00 0.00 O ATOM 458 CB ARG A 33 -1.557 -0.779 -3.471 1.00 0.00 C ATOM 459 CG ARG A 33 -1.235 -2.056 -2.691 1.00 0.00 C ATOM 460 CD ARG A 33 -2.405 -2.457 -1.790 1.00 0.00 C ATOM 461 NE ARG A 33 -2.952 -3.762 -2.222 1.00 0.00 N ATOM 462 CZ ARG A 33 -2.250 -4.915 -2.220 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.965 -4.934 -1.808 1.00 0.00 N ATOM 464 NH2 ARG A 33 -2.839 -6.024 -2.628 1.00 0.00 N ATOM 0 H ARG A 33 -2.444 1.534 -3.162 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.235 0.119 -2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.612 -0.532 -3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.387 -0.946 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.013 -2.865 -3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.342 -1.902 -2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.073 -2.518 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.184 -1.695 -1.831 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.920 -3.792 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.517 -4.073 -1.495 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.442 -5.810 -1.810 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.810 -6.001 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.323 -6.904 -2.633 1.00 0.00 H new ATOM 477 N CYS A 34 1.239 -0.318 -4.238 1.00 0.00 N ATOM 478 CA CYS A 34 2.323 -0.186 -5.197 1.00 0.00 C ATOM 479 C CYS A 34 2.359 -1.450 -6.058 1.00 0.00 C ATOM 480 O CYS A 34 3.128 -2.370 -5.784 1.00 0.00 O ATOM 481 CB CYS A 34 3.663 0.072 -4.505 1.00 0.00 C ATOM 482 SG CYS A 34 4.248 1.804 -4.586 1.00 0.00 S ATOM 0 H CYS A 34 1.198 -1.219 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 34 2.145 0.681 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.577 -0.219 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.418 -0.573 -4.954 1.00 0.00 H new ATOM 487 N THR A 35 1.517 -1.456 -7.081 1.00 0.00 N ATOM 488 CA THR A 35 1.443 -2.592 -7.984 1.00 0.00 C ATOM 489 C THR A 35 2.582 -2.538 -9.003 1.00 0.00 C ATOM 490 O THR A 35 3.193 -1.489 -9.203 1.00 0.00 O ATOM 491 CB THR A 35 0.054 -2.597 -8.625 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.390 -3.943 -8.480 1.00 0.00 O ATOM 493 CG2 THR A 35 0.107 -2.382 -10.139 1.00 0.00 C ATOM 0 H THR A 35 0.880 -0.692 -7.305 1.00 0.00 H new ATOM 0 HA THR A 35 1.573 -3.532 -7.448 1.00 0.00 H new ATOM 0 HB THR A 35 -0.559 -1.819 -8.170 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.285 -4.036 -8.868 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.905 -2.394 -10.544 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.572 -1.420 -10.354 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.692 -3.178 -10.599 1.00 0.00 H new ATOM 501 N CYS A 36 2.835 -3.682 -9.622 1.00 0.00 N ATOM 502 CA CYS A 36 3.890 -3.779 -10.616 1.00 0.00 C ATOM 503 C CYS A 36 3.271 -4.264 -11.928 1.00 0.00 C ATOM 504 O CYS A 36 2.533 -5.248 -11.945 1.00 0.00 O ATOM 505 CB CYS A 36 5.025 -4.692 -10.149 1.00 0.00 C ATOM 506 SG CYS A 36 6.061 -4.004 -8.807 1.00 0.00 S ATOM 0 H CYS A 36 2.327 -4.550 -9.454 1.00 0.00 H new ATOM 0 HA CYS A 36 4.340 -2.798 -10.769 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.597 -5.636 -9.811 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.664 -4.919 -11.002 1.00 0.00 H new ATOM 511 N THR A 37 3.593 -3.550 -12.997 1.00 0.00 N ATOM 512 CA THR A 37 3.078 -3.895 -14.311 1.00 0.00 C ATOM 513 C THR A 37 4.224 -4.030 -15.315 1.00 0.00 C ATOM 514 O THR A 37 5.229 -3.327 -15.214 1.00 0.00 O ATOM 515 CB THR A 37 2.045 -2.838 -14.706 1.00 0.00 C ATOM 516 OG1 THR A 37 2.538 -1.635 -14.122 1.00 0.00 O ATOM 517 CG2 THR A 37 0.693 -3.056 -14.024 1.00 0.00 C ATOM 0 H THR A 37 4.204 -2.734 -12.980 1.00 0.00 H new ATOM 0 HA THR A 37 2.583 -4.866 -14.299 1.00 0.00 H new ATOM 0 HB THR A 37 1.912 -2.848 -15.788 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.437 -1.449 -14.465 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.003 -2.279 -14.339 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.297 -4.032 -14.304 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.820 -3.013 -12.942 1.00 0.00 H new ATOM 525 N ASP A 38 4.036 -4.938 -16.261 1.00 0.00 N ATOM 526 CA ASP A 38 5.042 -5.174 -17.283 1.00 0.00 C ATOM 527 C ASP A 38 6.350 -5.603 -16.615 1.00 0.00 C ATOM 528 O ASP A 38 6.973 -4.820 -15.900 1.00 0.00 O ATOM 529 CB ASP A 38 5.318 -3.903 -18.088 1.00 0.00 C ATOM 530 CG ASP A 38 4.326 -3.627 -19.220 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.623 -4.534 -19.688 1.00 0.00 O ATOM 532 OD2 ASP A 38 4.291 -2.403 -19.627 1.00 0.00 O ATOM 0 H ASP A 38 3.202 -5.519 -16.342 1.00 0.00 H new ATOM 0 HA ASP A 38 4.668 -5.950 -17.951 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.315 -3.052 -17.407 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.320 -3.969 -18.511 1.00 0.00 H new ATOM 538 N CYS A 39 6.728 -6.847 -16.871 1.00 0.00 N ATOM 539 CA CYS A 39 7.950 -7.390 -16.304 1.00 0.00 C ATOM 540 C CYS A 39 8.671 -8.189 -17.392 1.00 0.00 C ATOM 541 O CYS A 39 8.032 -8.773 -18.265 1.00 0.00 O ATOM 542 CB CYS A 39 7.669 -8.240 -15.063 1.00 0.00 C ATOM 543 SG CYS A 39 6.591 -7.446 -13.816 1.00 0.00 S ATOM 0 H CYS A 39 6.209 -7.494 -17.464 1.00 0.00 H new ATOM 0 HA CYS A 39 8.591 -6.575 -15.968 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.208 -9.176 -15.378 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.618 -8.495 -14.592 1.00 0.00 H new ATOM 548 N ASN A 40 9.993 -8.189 -17.303 1.00 0.00 N ATOM 549 CA ASN A 40 10.808 -8.906 -18.269 1.00 0.00 C ATOM 550 C ASN A 40 11.463 -10.108 -17.585 1.00 0.00 C ATOM 551 O ASN A 40 12.644 -10.065 -17.243 1.00 0.00 O ATOM 552 CB ASN A 40 11.921 -8.013 -18.822 1.00 0.00 C ATOM 553 CG ASN A 40 12.557 -8.636 -20.066 1.00 0.00 C ATOM 554 OD1 ASN A 40 13.683 -9.106 -20.049 1.00 0.00 O ATOM 555 ND2 ASN A 40 11.775 -8.615 -21.141 1.00 0.00 N ATOM 0 H ASN A 40 10.520 -7.704 -16.577 1.00 0.00 H new ATOM 0 HA ASN A 40 10.161 -9.223 -19.086 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.516 -7.032 -19.069 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.683 -7.860 -18.058 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.108 -9.008 -22.021 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.842 -8.206 -21.085 1.00 0.00 H new