USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 GLY N :NH3+ 163:sc= 1.09 (180deg=0.863) USER MOD Single : A 6 ASN : amide:sc= 0.00616 K(o=0.0062,f=-6.7!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.41) USER MOD Single : A 11 HIS : no HE2:sc= -1.15 X(o=-1.1,f=-1.4) USER MOD Single : A 13 HIS : no HD1:sc= -2.45! C(o=-2.4!,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -36:sc= 1.25 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.255 K(o=-0.26,f=-1.3) USER MOD Single : A 34 THR OG1 : rot 110:sc= 0.506 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.415 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.713 4.459 2.297 1.00 0.00 N ATOM 2 CA GLY A 1 -6.624 5.467 2.463 1.00 0.00 C ATOM 3 C GLY A 1 -5.441 5.125 1.548 1.00 0.00 C ATOM 4 O GLY A 1 -5.430 4.102 0.883 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.369 4.521 3.101 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.229 4.647 1.414 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.300 3.505 2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.000 6.462 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.295 5.490 3.502 1.00 0.00 H new ATOM 10 N PHE A 2 -4.443 5.981 1.516 1.00 0.00 N ATOM 11 CA PHE A 2 -3.234 5.739 0.655 1.00 0.00 C ATOM 12 C PHE A 2 -3.648 5.637 -0.824 1.00 0.00 C ATOM 13 O PHE A 2 -2.991 4.985 -1.620 1.00 0.00 O ATOM 14 CB PHE A 2 -2.538 4.441 1.095 1.00 0.00 C ATOM 15 CG PHE A 2 -2.402 4.413 2.601 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.563 5.328 3.249 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.121 3.471 3.349 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.442 5.301 4.643 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.000 3.446 4.743 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.160 4.360 5.390 1.00 0.00 C ATOM 0 H PHE A 2 -4.414 6.846 2.055 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.543 6.574 0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.112 3.578 0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.554 4.371 0.631 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.009 6.055 2.673 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.768 2.765 2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.794 6.006 5.142 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.555 2.721 5.320 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.066 4.339 6.466 1.00 0.00 H new ATOM 30 N GLY A 3 -4.729 6.285 -1.199 1.00 0.00 N ATOM 31 CA GLY A 3 -5.194 6.240 -2.618 1.00 0.00 C ATOM 32 C GLY A 3 -5.707 4.836 -2.960 1.00 0.00 C ATOM 33 O GLY A 3 -5.304 4.246 -3.944 1.00 0.00 O ATOM 0 H GLY A 3 -5.310 6.846 -0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.986 6.973 -2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.376 6.509 -3.286 1.00 0.00 H new ATOM 37 N CYS A 4 -6.597 4.303 -2.159 1.00 0.00 N ATOM 38 CA CYS A 4 -7.151 2.941 -2.435 1.00 0.00 C ATOM 39 C CYS A 4 -8.580 3.076 -2.989 1.00 0.00 C ATOM 40 O CYS A 4 -9.219 4.093 -2.793 1.00 0.00 O ATOM 41 CB CYS A 4 -7.179 2.126 -1.137 1.00 0.00 C ATOM 42 SG CYS A 4 -5.566 1.344 -0.878 1.00 0.00 S ATOM 0 H CYS A 4 -6.965 4.755 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.523 2.433 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.420 2.773 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.959 1.366 -1.189 1.00 0.00 H new ATOM 47 N PRO A 5 -9.045 2.041 -3.661 1.00 0.00 N ATOM 48 CA PRO A 5 -8.275 0.799 -3.903 1.00 0.00 C ATOM 49 C PRO A 5 -7.319 0.931 -5.110 1.00 0.00 C ATOM 50 O PRO A 5 -6.925 -0.062 -5.695 1.00 0.00 O ATOM 51 CB PRO A 5 -9.366 -0.235 -4.203 1.00 0.00 C ATOM 52 CG PRO A 5 -10.604 0.560 -4.691 1.00 0.00 C ATOM 53 CD PRO A 5 -10.411 2.014 -4.225 1.00 0.00 C ATOM 0 HA PRO A 5 -7.638 0.540 -3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.033 -0.940 -4.964 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.605 -0.816 -3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.692 0.510 -5.776 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.521 0.140 -4.277 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.512 2.714 -5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.155 2.294 -3.479 1.00 0.00 H new ATOM 61 N ASN A 6 -6.944 2.137 -5.489 1.00 0.00 N ATOM 62 CA ASN A 6 -6.017 2.312 -6.657 1.00 0.00 C ATOM 63 C ASN A 6 -4.690 1.584 -6.394 1.00 0.00 C ATOM 64 O ASN A 6 -4.161 1.607 -5.297 1.00 0.00 O ATOM 65 CB ASN A 6 -5.746 3.802 -6.881 1.00 0.00 C ATOM 66 CG ASN A 6 -5.142 4.004 -8.273 1.00 0.00 C ATOM 67 OD1 ASN A 6 -3.977 4.321 -8.401 1.00 0.00 O ATOM 68 ND2 ASN A 6 -5.889 3.827 -9.328 1.00 0.00 N ATOM 0 H ASN A 6 -7.240 3.004 -5.040 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.485 1.888 -7.545 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.672 4.370 -6.788 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.064 4.178 -6.118 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.494 3.955 -10.260 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.868 3.561 -9.221 1.00 0.00 H new ATOM 75 N ASN A 7 -4.157 0.935 -7.403 1.00 0.00 N ATOM 76 CA ASN A 7 -2.870 0.188 -7.243 1.00 0.00 C ATOM 77 C ASN A 7 -1.680 1.150 -7.340 1.00 0.00 C ATOM 78 O ASN A 7 -0.723 1.030 -6.596 1.00 0.00 O ATOM 79 CB ASN A 7 -2.758 -0.876 -8.341 1.00 0.00 C ATOM 80 CG ASN A 7 -3.751 -2.007 -8.059 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.482 -2.880 -7.257 1.00 0.00 O ATOM 82 ND2 ASN A 7 -4.896 -2.029 -8.686 1.00 0.00 N ATOM 0 H ASN A 7 -4.563 0.891 -8.338 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.858 -0.290 -6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.963 -0.432 -9.315 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.742 -1.270 -8.378 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.564 -2.778 -8.503 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.123 -1.297 -9.359 1.00 0.00 H new ATOM 89 N TYR A 8 -1.728 2.099 -8.249 1.00 0.00 N ATOM 90 CA TYR A 8 -0.598 3.068 -8.390 1.00 0.00 C ATOM 91 C TYR A 8 -0.450 3.871 -7.093 1.00 0.00 C ATOM 92 O TYR A 8 0.621 3.939 -6.519 1.00 0.00 O ATOM 93 CB TYR A 8 -0.874 4.018 -9.565 1.00 0.00 C ATOM 94 CG TYR A 8 0.102 5.174 -9.527 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.459 4.955 -9.799 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.349 6.461 -9.211 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.363 6.022 -9.755 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.555 7.527 -9.165 1.00 0.00 C ATOM 99 CZ TYR A 8 1.910 7.308 -9.438 1.00 0.00 C ATOM 100 OH TYR A 8 2.802 8.361 -9.390 1.00 0.00 O ATOM 0 H TYR A 8 -2.502 2.242 -8.898 1.00 0.00 H new ATOM 0 HA TYR A 8 0.326 2.523 -8.583 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.780 3.481 -10.509 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.897 4.391 -9.511 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.807 3.962 -10.043 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.395 6.631 -9.003 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.409 5.854 -9.965 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.207 8.519 -8.919 1.00 0.00 H new ATOM 0 HH TYR A 8 2.324 9.184 -9.157 1.00 0.00 H new ATOM 110 N GLN A 9 -1.522 4.476 -6.630 1.00 0.00 N ATOM 111 CA GLN A 9 -1.458 5.279 -5.369 1.00 0.00 C ATOM 112 C GLN A 9 -1.026 4.381 -4.206 1.00 0.00 C ATOM 113 O GLN A 9 -0.171 4.745 -3.417 1.00 0.00 O ATOM 114 CB GLN A 9 -2.836 5.870 -5.070 1.00 0.00 C ATOM 115 CG GLN A 9 -3.187 6.914 -6.131 1.00 0.00 C ATOM 116 CD GLN A 9 -4.468 7.645 -5.724 1.00 0.00 C ATOM 117 OE1 GLN A 9 -4.436 8.536 -4.898 1.00 0.00 O ATOM 118 NE2 GLN A 9 -5.603 7.303 -6.270 1.00 0.00 N ATOM 0 H GLN A 9 -2.440 4.446 -7.075 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.734 6.084 -5.492 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.587 5.080 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.840 6.327 -4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.369 7.626 -6.241 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.323 6.432 -7.099 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.631 6.555 -6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.462 7.783 -6.003 1.00 0.00 H new ATOM 127 N CYS A 10 -1.605 3.208 -4.103 1.00 0.00 N ATOM 128 CA CYS A 10 -1.229 2.269 -3.004 1.00 0.00 C ATOM 129 C CYS A 10 0.255 1.913 -3.136 1.00 0.00 C ATOM 130 O CYS A 10 0.980 1.869 -2.157 1.00 0.00 O ATOM 131 CB CYS A 10 -2.066 0.993 -3.106 1.00 0.00 C ATOM 132 SG CYS A 10 -1.951 0.071 -1.553 1.00 0.00 S ATOM 0 H CYS A 10 -2.325 2.861 -4.737 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.413 2.744 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.106 1.243 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.712 0.378 -3.934 1.00 0.00 H new ATOM 137 N HIS A 11 0.703 1.669 -4.347 1.00 0.00 N ATOM 138 CA HIS A 11 2.138 1.324 -4.579 1.00 0.00 C ATOM 139 C HIS A 11 3.022 2.490 -4.123 1.00 0.00 C ATOM 140 O HIS A 11 4.053 2.288 -3.509 1.00 0.00 O ATOM 141 CB HIS A 11 2.364 1.056 -6.072 1.00 0.00 C ATOM 142 CG HIS A 11 3.759 0.537 -6.289 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.146 -0.734 -5.896 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.872 1.109 -6.855 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.442 -0.885 -6.228 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.933 0.209 -6.815 1.00 0.00 N ATOM 0 H HIS A 11 0.128 1.695 -5.189 1.00 0.00 H new ATOM 0 HA HIS A 11 2.396 0.431 -4.010 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.635 0.331 -6.435 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.214 1.973 -6.643 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.556 -1.429 -5.438 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.917 2.106 -7.268 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.015 -1.782 -6.042 1.00 0.00 H new ATOM 154 N ARG A 12 2.618 3.709 -4.413 1.00 0.00 N ATOM 155 CA ARG A 12 3.421 4.899 -3.991 1.00 0.00 C ATOM 156 C ARG A 12 3.580 4.884 -2.466 1.00 0.00 C ATOM 157 O ARG A 12 4.666 5.081 -1.949 1.00 0.00 O ATOM 158 CB ARG A 12 2.702 6.185 -4.422 1.00 0.00 C ATOM 159 CG ARG A 12 3.655 7.379 -4.289 1.00 0.00 C ATOM 160 CD ARG A 12 3.445 8.061 -2.932 1.00 0.00 C ATOM 161 NE ARG A 12 2.288 8.999 -3.017 1.00 0.00 N ATOM 162 CZ ARG A 12 2.400 10.220 -2.566 1.00 0.00 C ATOM 163 NH1 ARG A 12 3.010 11.126 -3.285 1.00 0.00 N ATOM 164 NH2 ARG A 12 1.906 10.533 -1.397 1.00 0.00 N ATOM 0 H ARG A 12 1.764 3.927 -4.925 1.00 0.00 H new ATOM 0 HA ARG A 12 4.404 4.863 -4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.360 6.094 -5.453 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.817 6.343 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.688 7.044 -4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.477 8.090 -5.095 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.263 7.312 -2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.345 8.603 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 12 1.408 8.687 -3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.397 10.879 -4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.099 12.080 -2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.433 9.824 -0.837 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.994 11.486 -1.045 1.00 0.00 H new ATOM 178 N HIS A 13 2.506 4.643 -1.746 1.00 0.00 N ATOM 179 CA HIS A 13 2.586 4.603 -0.253 1.00 0.00 C ATOM 180 C HIS A 13 3.532 3.474 0.178 1.00 0.00 C ATOM 181 O HIS A 13 4.416 3.677 0.988 1.00 0.00 O ATOM 182 CB HIS A 13 1.189 4.360 0.334 1.00 0.00 C ATOM 183 CG HIS A 13 1.294 4.188 1.827 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.877 5.144 2.644 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.907 3.169 2.661 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.825 4.684 3.907 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.243 3.484 3.974 1.00 0.00 N ATOM 0 H HIS A 13 1.577 4.472 -2.132 1.00 0.00 H new ATOM 0 HA HIS A 13 2.968 5.556 0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.533 5.199 0.099 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.744 3.472 -0.115 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.416 2.260 2.346 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.208 5.220 4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.080 2.920 4.808 1.00 0.00 H new ATOM 195 N CYS A 14 3.353 2.289 -0.361 1.00 0.00 N ATOM 196 CA CYS A 14 4.243 1.144 0.011 1.00 0.00 C ATOM 197 C CYS A 14 5.696 1.475 -0.359 1.00 0.00 C ATOM 198 O CYS A 14 6.618 1.121 0.356 1.00 0.00 O ATOM 199 CB CYS A 14 3.795 -0.115 -0.734 1.00 0.00 C ATOM 200 SG CYS A 14 2.191 -0.651 -0.089 1.00 0.00 S ATOM 0 H CYS A 14 2.628 2.067 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 14 4.178 0.971 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.721 0.087 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.533 -0.907 -0.610 1.00 0.00 H new ATOM 205 N LYS A 15 5.901 2.153 -1.468 1.00 0.00 N ATOM 206 CA LYS A 15 7.286 2.520 -1.894 1.00 0.00 C ATOM 207 C LYS A 15 7.892 3.501 -0.882 1.00 0.00 C ATOM 208 O LYS A 15 9.055 3.393 -0.534 1.00 0.00 O ATOM 209 CB LYS A 15 7.245 3.170 -3.281 1.00 0.00 C ATOM 210 CG LYS A 15 7.240 2.079 -4.355 1.00 0.00 C ATOM 211 CD LYS A 15 7.791 2.645 -5.667 1.00 0.00 C ATOM 212 CE LYS A 15 8.884 1.718 -6.208 1.00 0.00 C ATOM 213 NZ LYS A 15 10.185 2.047 -5.557 1.00 0.00 N ATOM 0 H LYS A 15 5.162 2.467 -2.097 1.00 0.00 H new ATOM 0 HA LYS A 15 7.900 1.620 -1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.356 3.793 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.108 3.823 -3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.845 1.233 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.226 1.707 -4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.988 2.743 -6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.196 3.644 -5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.622 0.678 -6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.968 1.830 -7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.926 1.417 -5.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.436 3.035 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.101 1.919 -4.528 1.00 0.00 H new ATOM 227 N SER A 16 7.114 4.448 -0.401 1.00 0.00 N ATOM 228 CA SER A 16 7.644 5.427 0.599 1.00 0.00 C ATOM 229 C SER A 16 8.024 4.685 1.893 1.00 0.00 C ATOM 230 O SER A 16 8.896 5.116 2.627 1.00 0.00 O ATOM 231 CB SER A 16 6.585 6.502 0.891 1.00 0.00 C ATOM 232 OG SER A 16 5.511 5.944 1.641 1.00 0.00 O ATOM 0 H SER A 16 6.137 4.582 -0.660 1.00 0.00 H new ATOM 0 HA SER A 16 8.532 5.914 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.036 7.326 1.445 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.208 6.915 -0.045 1.00 0.00 H new ATOM 0 HG SER A 16 5.343 5.027 1.340 1.00 0.00 H new ATOM 238 N ILE A 17 7.386 3.566 2.167 1.00 0.00 N ATOM 239 CA ILE A 17 7.717 2.779 3.397 1.00 0.00 C ATOM 240 C ILE A 17 8.995 1.961 3.139 1.00 0.00 C ATOM 241 O ILE A 17 9.093 1.274 2.136 1.00 0.00 O ATOM 242 CB ILE A 17 6.558 1.830 3.736 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.265 2.634 3.916 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.870 1.080 5.035 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.060 1.741 3.614 1.00 0.00 C ATOM 0 H ILE A 17 6.648 3.166 1.587 1.00 0.00 H new ATOM 0 HA ILE A 17 7.875 3.459 4.234 1.00 0.00 H new ATOM 0 HB ILE A 17 6.432 1.116 2.922 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.201 3.016 4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.266 3.498 3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.046 0.407 5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.786 0.502 4.911 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.000 1.796 5.846 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.141 2.314 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.122 1.381 2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.056 0.892 4.297 1.00 0.00 H new ATOM 257 N PRO A 18 9.938 2.065 4.049 1.00 0.00 N ATOM 258 CA PRO A 18 11.230 1.353 3.948 1.00 0.00 C ATOM 259 C PRO A 18 11.073 -0.125 4.335 1.00 0.00 C ATOM 260 O PRO A 18 10.547 -0.451 5.384 1.00 0.00 O ATOM 261 CB PRO A 18 12.126 2.092 4.948 1.00 0.00 C ATOM 262 CG PRO A 18 11.179 2.786 5.955 1.00 0.00 C ATOM 263 CD PRO A 18 9.806 2.900 5.264 1.00 0.00 C ATOM 0 HA PRO A 18 11.637 1.352 2.937 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.793 1.397 5.458 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.755 2.823 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.102 2.208 6.876 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.558 3.771 6.228 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.005 2.540 5.909 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.572 3.934 5.012 1.00 0.00 H new ATOM 271 N GLY A 19 11.532 -1.016 3.488 1.00 0.00 N ATOM 272 CA GLY A 19 11.421 -2.476 3.783 1.00 0.00 C ATOM 273 C GLY A 19 10.418 -3.129 2.826 1.00 0.00 C ATOM 274 O GLY A 19 10.541 -4.294 2.494 1.00 0.00 O ATOM 0 H GLY A 19 11.981 -0.791 2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.397 -2.951 3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.101 -2.624 4.815 1.00 0.00 H new ATOM 278 N ARG A 20 9.427 -2.390 2.382 1.00 0.00 N ATOM 279 CA ARG A 20 8.412 -2.968 1.446 1.00 0.00 C ATOM 280 C ARG A 20 8.777 -2.610 0.001 1.00 0.00 C ATOM 281 O ARG A 20 9.318 -1.554 -0.270 1.00 0.00 O ATOM 282 CB ARG A 20 7.019 -2.405 1.759 1.00 0.00 C ATOM 283 CG ARG A 20 6.774 -2.399 3.272 1.00 0.00 C ATOM 284 CD ARG A 20 6.310 -3.786 3.728 1.00 0.00 C ATOM 285 NE ARG A 20 5.237 -3.642 4.754 1.00 0.00 N ATOM 286 CZ ARG A 20 5.513 -3.122 5.921 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.053 -3.863 6.852 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.251 -1.863 6.152 1.00 0.00 N ATOM 0 H ARG A 20 9.279 -1.411 2.628 1.00 0.00 H new ATOM 0 HA ARG A 20 8.403 -4.051 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.932 -1.392 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.257 -3.006 1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.688 -2.121 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.021 -1.652 3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.938 -4.355 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.150 -4.344 4.142 1.00 0.00 H new ATOM 0 HE ARG A 20 4.287 -3.950 4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.258 -4.845 6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.269 -3.459 7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.832 -1.287 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.466 -1.456 7.062 1.00 0.00 H new ATOM 302 N CYS A 21 8.467 -3.482 -0.929 1.00 0.00 N ATOM 303 CA CYS A 21 8.776 -3.202 -2.367 1.00 0.00 C ATOM 304 C CYS A 21 7.487 -2.797 -3.090 1.00 0.00 C ATOM 305 O CYS A 21 7.425 -1.762 -3.729 1.00 0.00 O ATOM 306 CB CYS A 21 9.362 -4.454 -3.029 1.00 0.00 C ATOM 307 SG CYS A 21 11.020 -4.082 -3.651 1.00 0.00 S ATOM 0 H CYS A 21 8.012 -4.378 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 21 9.504 -2.393 -2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.406 -5.272 -2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.720 -4.782 -3.846 1.00 0.00 H new ATOM 312 N GLY A 22 6.461 -3.607 -2.985 1.00 0.00 N ATOM 313 CA GLY A 22 5.163 -3.286 -3.651 1.00 0.00 C ATOM 314 C GLY A 22 4.024 -3.395 -2.633 1.00 0.00 C ATOM 315 O GLY A 22 4.244 -3.691 -1.469 1.00 0.00 O ATOM 0 H GLY A 22 6.469 -4.483 -2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.196 -2.280 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.989 -3.971 -4.481 1.00 0.00 H new ATOM 319 N GLY A 23 2.805 -3.162 -3.059 1.00 0.00 N ATOM 320 CA GLY A 23 1.654 -3.255 -2.111 1.00 0.00 C ATOM 321 C GLY A 23 0.325 -3.275 -2.869 1.00 0.00 C ATOM 322 O GLY A 23 0.255 -2.957 -4.044 1.00 0.00 O ATOM 0 H GLY A 23 2.560 -2.913 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.747 -4.158 -1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.673 -2.409 -1.424 1.00 0.00 H new ATOM 326 N TYR A 24 -0.730 -3.650 -2.187 1.00 0.00 N ATOM 327 CA TYR A 24 -2.079 -3.709 -2.825 1.00 0.00 C ATOM 328 C TYR A 24 -3.147 -3.247 -1.818 1.00 0.00 C ATOM 329 O TYR A 24 -2.951 -3.314 -0.616 1.00 0.00 O ATOM 330 CB TYR A 24 -2.372 -5.154 -3.259 1.00 0.00 C ATOM 331 CG TYR A 24 -2.579 -6.026 -2.038 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.477 -6.574 -1.370 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.875 -6.274 -1.571 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.673 -7.374 -0.236 1.00 0.00 C ATOM 335 CE2 TYR A 24 -4.070 -7.072 -0.438 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.970 -7.621 0.229 1.00 0.00 C ATOM 337 OH TYR A 24 -3.164 -8.404 1.348 1.00 0.00 O ATOM 0 H TYR A 24 -0.712 -3.921 -1.204 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.099 -3.054 -3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.260 -5.180 -3.891 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.545 -5.539 -3.856 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.477 -6.380 -1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.725 -5.849 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.824 -7.799 0.279 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.070 -7.264 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.123 -8.474 1.536 1.00 0.00 H new ATOM 347 N CYS A 25 -4.276 -2.793 -2.304 1.00 0.00 N ATOM 348 CA CYS A 25 -5.364 -2.340 -1.386 1.00 0.00 C ATOM 349 C CYS A 25 -6.187 -3.556 -0.952 1.00 0.00 C ATOM 350 O CYS A 25 -6.826 -4.204 -1.764 1.00 0.00 O ATOM 351 CB CYS A 25 -6.267 -1.335 -2.108 1.00 0.00 C ATOM 352 SG CYS A 25 -5.318 0.158 -2.494 1.00 0.00 S ATOM 0 H CYS A 25 -4.490 -2.717 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.929 -1.858 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.661 -1.776 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.123 -1.083 -1.482 1.00 0.00 H new ATOM 357 N GLY A 26 -6.168 -3.874 0.320 1.00 0.00 N ATOM 358 CA GLY A 26 -6.936 -5.057 0.818 1.00 0.00 C ATOM 359 C GLY A 26 -6.784 -5.167 2.339 1.00 0.00 C ATOM 360 O GLY A 26 -5.719 -4.932 2.883 1.00 0.00 O ATOM 0 H GLY A 26 -5.652 -3.363 1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.989 -4.957 0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.573 -5.967 0.340 1.00 0.00 H new ATOM 364 N GLY A 27 -7.844 -5.523 3.023 1.00 0.00 N ATOM 365 CA GLY A 27 -7.781 -5.651 4.511 1.00 0.00 C ATOM 366 C GLY A 27 -8.950 -4.890 5.136 1.00 0.00 C ATOM 367 O GLY A 27 -9.949 -5.478 5.514 1.00 0.00 O ATOM 0 H GLY A 27 -8.754 -5.731 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.821 -6.702 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.835 -5.255 4.881 1.00 0.00 H new ATOM 371 N TRP A 28 -8.832 -3.589 5.240 1.00 0.00 N ATOM 372 CA TRP A 28 -9.930 -2.770 5.835 1.00 0.00 C ATOM 373 C TRP A 28 -10.819 -2.224 4.711 1.00 0.00 C ATOM 374 O TRP A 28 -10.568 -1.163 4.166 1.00 0.00 O ATOM 375 CB TRP A 28 -9.327 -1.610 6.638 1.00 0.00 C ATOM 376 CG TRP A 28 -10.408 -0.884 7.380 1.00 0.00 C ATOM 377 CD1 TRP A 28 -10.952 -1.287 8.552 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.081 0.361 7.026 1.00 0.00 C ATOM 379 NE1 TRP A 28 -11.909 -0.368 8.940 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.026 0.665 8.033 1.00 0.00 C ATOM 381 CE3 TRP A 28 -10.963 1.248 5.939 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -12.825 1.807 7.967 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -11.766 2.398 5.870 1.00 0.00 C ATOM 384 CH2 TRP A 28 -12.693 2.677 6.883 1.00 0.00 C ATOM 0 H TRP A 28 -8.016 -3.057 4.936 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.531 -3.388 6.502 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.585 -1.990 7.340 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.810 -0.923 5.968 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.682 -2.181 9.095 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.462 -0.444 9.794 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.251 1.043 5.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.540 2.016 8.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -11.668 3.071 5.031 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.305 3.565 6.825 1.00 0.00 H new ATOM 395 N HIS A 29 -11.859 -2.951 4.365 1.00 0.00 N ATOM 396 CA HIS A 29 -12.790 -2.502 3.280 1.00 0.00 C ATOM 397 C HIS A 29 -12.007 -2.273 1.978 1.00 0.00 C ATOM 398 O HIS A 29 -12.363 -1.433 1.168 1.00 0.00 O ATOM 399 CB HIS A 29 -13.479 -1.199 3.714 1.00 0.00 C ATOM 400 CG HIS A 29 -14.122 -1.395 5.061 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.256 -0.362 5.972 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.654 -2.503 5.671 1.00 0.00 C ATOM 403 CE1 HIS A 29 -14.844 -0.864 7.073 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.110 -2.167 6.942 1.00 0.00 N ATOM 0 H HIS A 29 -12.103 -3.844 4.793 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.542 -3.271 3.105 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.751 -0.389 3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.230 -0.910 2.979 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -13.962 0.605 5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.710 -3.488 5.231 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.073 -0.285 7.955 1.00 0.00 H new ATOM 412 N ARG A 30 -10.935 -3.011 1.780 1.00 0.00 N ATOM 413 CA ARG A 30 -10.098 -2.850 0.550 1.00 0.00 C ATOM 414 C ARG A 30 -9.589 -1.399 0.450 1.00 0.00 C ATOM 415 O ARG A 30 -9.309 -0.897 -0.625 1.00 0.00 O ATOM 416 CB ARG A 30 -10.929 -3.214 -0.687 1.00 0.00 C ATOM 417 CG ARG A 30 -9.995 -3.443 -1.879 1.00 0.00 C ATOM 418 CD ARG A 30 -10.580 -4.517 -2.798 1.00 0.00 C ATOM 419 NE ARG A 30 -9.492 -5.441 -3.234 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.880 -5.241 -4.373 1.00 0.00 C ATOM 421 NH1 ARG A 30 -8.027 -4.257 -4.490 1.00 0.00 N ATOM 422 NH2 ARG A 30 -9.122 -6.026 -5.391 1.00 0.00 N ATOM 0 H ARG A 30 -10.604 -3.725 2.428 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.237 -3.516 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.516 -4.112 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.635 -2.415 -0.912 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.861 -2.513 -2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.010 -3.750 -1.527 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.358 -5.074 -2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.048 -4.053 -3.666 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.225 -6.229 -2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.840 -3.647 -3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.549 -4.099 -5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.787 -6.793 -5.296 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.645 -5.871 -6.279 1.00 0.00 H new ATOM 436 N LEU A 31 -9.464 -0.727 1.573 1.00 0.00 N ATOM 437 CA LEU A 31 -8.970 0.682 1.570 1.00 0.00 C ATOM 438 C LEU A 31 -7.586 0.758 2.237 1.00 0.00 C ATOM 439 O LEU A 31 -6.894 1.753 2.118 1.00 0.00 O ATOM 440 CB LEU A 31 -9.957 1.566 2.340 1.00 0.00 C ATOM 441 CG LEU A 31 -11.259 1.702 1.544 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.366 2.230 2.459 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.052 2.677 0.381 1.00 0.00 C ATOM 0 H LEU A 31 -9.686 -1.101 2.496 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.888 1.030 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.162 1.132 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.521 2.550 2.513 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.545 0.726 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.292 2.326 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.517 1.535 3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.079 3.205 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.980 2.772 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.763 3.653 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.266 2.301 -0.274 1.00 0.00 H new ATOM 455 N ARG A 32 -7.175 -0.283 2.932 1.00 0.00 N ATOM 456 CA ARG A 32 -5.839 -0.271 3.599 1.00 0.00 C ATOM 457 C ARG A 32 -4.768 -0.717 2.598 1.00 0.00 C ATOM 458 O ARG A 32 -5.007 -1.575 1.765 1.00 0.00 O ATOM 459 CB ARG A 32 -5.856 -1.229 4.794 1.00 0.00 C ATOM 460 CG ARG A 32 -4.868 -0.745 5.858 1.00 0.00 C ATOM 461 CD ARG A 32 -5.634 -0.082 7.006 1.00 0.00 C ATOM 462 NE ARG A 32 -4.674 0.624 7.902 1.00 0.00 N ATOM 463 CZ ARG A 32 -4.485 0.199 9.122 1.00 0.00 C ATOM 464 NH1 ARG A 32 -5.343 0.503 10.060 1.00 0.00 N ATOM 465 NH2 ARG A 32 -3.436 -0.530 9.403 1.00 0.00 N ATOM 0 H ARG A 32 -7.713 -1.140 3.063 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.614 0.737 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.860 -1.283 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.591 -2.235 4.469 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.283 -1.584 6.234 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.164 -0.037 5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.365 0.623 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.188 -0.833 7.569 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.165 1.440 7.562 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.160 1.072 9.839 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.196 0.171 11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.767 -0.766 8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.287 -0.863 10.355 1.00 0.00 H new ATOM 479 N CYS A 33 -3.593 -0.140 2.674 1.00 0.00 N ATOM 480 CA CYS A 33 -2.500 -0.522 1.728 1.00 0.00 C ATOM 481 C CYS A 33 -1.608 -1.591 2.366 1.00 0.00 C ATOM 482 O CYS A 33 -0.769 -1.299 3.202 1.00 0.00 O ATOM 483 CB CYS A 33 -1.660 0.713 1.386 1.00 0.00 C ATOM 484 SG CYS A 33 -2.292 1.463 -0.132 1.00 0.00 S ATOM 0 H CYS A 33 -3.344 0.580 3.352 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.941 -0.923 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.700 1.432 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.615 0.432 1.259 1.00 0.00 H new ATOM 489 N THR A 34 -1.783 -2.829 1.969 1.00 0.00 N ATOM 490 CA THR A 34 -0.949 -3.931 2.534 1.00 0.00 C ATOM 491 C THR A 34 0.318 -4.090 1.680 1.00 0.00 C ATOM 492 O THR A 34 0.259 -4.503 0.533 1.00 0.00 O ATOM 493 CB THR A 34 -1.758 -5.236 2.532 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.914 -5.078 3.346 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.897 -6.376 3.084 1.00 0.00 C ATOM 0 H THR A 34 -2.471 -3.122 1.275 1.00 0.00 H new ATOM 0 HA THR A 34 -0.663 -3.695 3.559 1.00 0.00 H new ATOM 0 HB THR A 34 -2.060 -5.473 1.512 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.713 -5.061 2.779 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.473 -7.301 3.082 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.012 -6.498 2.460 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.592 -6.141 4.104 1.00 0.00 H new ATOM 503 N CYS A 35 1.458 -3.751 2.232 1.00 0.00 N ATOM 504 CA CYS A 35 2.740 -3.863 1.469 1.00 0.00 C ATOM 505 C CYS A 35 3.504 -5.117 1.908 1.00 0.00 C ATOM 506 O CYS A 35 3.419 -5.541 3.046 1.00 0.00 O ATOM 507 CB CYS A 35 3.608 -2.624 1.725 1.00 0.00 C ATOM 508 SG CYS A 35 2.562 -1.149 1.834 1.00 0.00 S ATOM 0 H CYS A 35 1.555 -3.399 3.184 1.00 0.00 H new ATOM 0 HA CYS A 35 2.511 -3.934 0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.172 -2.749 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.335 -2.506 0.921 1.00 0.00 H new ATOM 513 N TYR A 36 4.258 -5.705 1.009 1.00 0.00 N ATOM 514 CA TYR A 36 5.042 -6.934 1.358 1.00 0.00 C ATOM 515 C TYR A 36 6.544 -6.621 1.345 1.00 0.00 C ATOM 516 O TYR A 36 6.987 -5.665 0.732 1.00 0.00 O ATOM 517 CB TYR A 36 4.742 -8.068 0.359 1.00 0.00 C ATOM 518 CG TYR A 36 4.497 -7.510 -1.027 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.574 -7.272 -1.889 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.190 -7.234 -1.447 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.343 -6.758 -3.171 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.960 -6.719 -2.728 1.00 0.00 C ATOM 523 CZ TYR A 36 4.037 -6.482 -3.591 1.00 0.00 C ATOM 524 OH TYR A 36 3.811 -5.973 -4.853 1.00 0.00 O ATOM 0 H TYR A 36 4.365 -5.386 0.046 1.00 0.00 H new ATOM 0 HA TYR A 36 4.749 -7.257 2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.578 -8.767 0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.868 -8.629 0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.582 -7.485 -1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.359 -7.419 -0.782 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.174 -6.574 -3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.952 -6.504 -3.051 1.00 0.00 H new ATOM 0 HH TYR A 36 2.849 -5.840 -4.985 1.00 0.00 H new ATOM 534 N ARG A 37 7.328 -7.425 2.027 1.00 0.00 N ATOM 535 CA ARG A 37 8.808 -7.196 2.076 1.00 0.00 C ATOM 536 C ARG A 37 9.432 -7.430 0.694 1.00 0.00 C ATOM 537 O ARG A 37 8.889 -8.135 -0.141 1.00 0.00 O ATOM 538 CB ARG A 37 9.440 -8.162 3.084 1.00 0.00 C ATOM 539 CG ARG A 37 9.333 -7.576 4.495 1.00 0.00 C ATOM 540 CD ARG A 37 9.518 -8.690 5.528 1.00 0.00 C ATOM 541 NE ARG A 37 8.195 -9.040 6.123 1.00 0.00 N ATOM 542 CZ ARG A 37 7.987 -8.865 7.401 1.00 0.00 C ATOM 543 NH1 ARG A 37 7.645 -7.683 7.846 1.00 0.00 N ATOM 544 NH2 ARG A 37 8.123 -9.866 8.229 1.00 0.00 N ATOM 0 H ARG A 37 7.003 -8.235 2.555 1.00 0.00 H new ATOM 0 HA ARG A 37 8.994 -6.166 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.937 -9.128 3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.486 -8.336 2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.090 -6.804 4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.362 -7.099 4.629 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.961 -9.568 5.057 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.206 -8.366 6.309 1.00 0.00 H new ATOM 0 HE ARG A 37 7.453 -9.416 5.532 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.542 -6.904 7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.481 -7.541 8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.392 -10.785 7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.960 -9.728 9.227 1.00 0.00 H new ATOM 558 N CYS A 38 10.579 -6.840 0.458 1.00 0.00 N ATOM 559 CA CYS A 38 11.269 -7.012 -0.857 1.00 0.00 C ATOM 560 C CYS A 38 12.338 -8.104 -0.734 1.00 0.00 C ATOM 561 O CYS A 38 13.181 -8.060 0.146 1.00 0.00 O ATOM 562 CB CYS A 38 11.933 -5.697 -1.269 1.00 0.00 C ATOM 563 SG CYS A 38 12.130 -5.663 -3.068 1.00 0.00 S ATOM 0 H CYS A 38 11.069 -6.243 1.125 1.00 0.00 H new ATOM 0 HA CYS A 38 10.537 -7.299 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.327 -4.852 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.904 -5.599 -0.784 1.00 0.00 H new