USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 SER OG : rot 140:sc= -0.112 USER MOD Set 1.2: A 28 THR OG1 : rot 119:sc= -0.17 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00248) USER MOD Single : A 10 ASN : amide:sc= -0.912 X(o=-0.91,f=-0.76) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0268 X(o=-0.027,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0597 X(o=-0.06,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -132:sc=-0.00225 (180deg=-0.225) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.965 K(o=-0.97,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.865 11.676 -5.343 1.00 0.00 N ATOM 2 CA GLU A 1 -0.517 11.111 -5.276 1.00 0.00 C ATOM 3 C GLU A 1 -0.521 9.796 -4.482 1.00 0.00 C ATOM 4 O GLU A 1 0.471 9.415 -3.887 1.00 0.00 O ATOM 5 CB GLU A 1 -0.917 10.863 -6.735 1.00 0.00 C ATOM 6 CG GLU A 1 -1.996 11.868 -7.151 1.00 0.00 C ATOM 7 CD GLU A 1 -1.361 13.002 -7.961 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.848 13.926 -7.351 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.400 12.928 -9.179 1.00 0.00 O ATOM 0 H1 GLU A 1 0.851 12.565 -5.883 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.211 11.861 -4.380 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.496 10.996 -5.813 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.212 11.783 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.046 10.961 -7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.289 9.845 -6.852 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.762 11.369 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.490 12.272 -6.267 1.00 0.00 H new ATOM 18 N CYS A 2 -1.636 9.104 -4.465 1.00 0.00 N ATOM 19 CA CYS A 2 -1.718 7.816 -3.707 1.00 0.00 C ATOM 20 C CYS A 2 -0.977 6.694 -4.451 1.00 0.00 C ATOM 21 O CYS A 2 -0.645 6.819 -5.616 1.00 0.00 O ATOM 22 CB CYS A 2 -3.215 7.504 -3.604 1.00 0.00 C ATOM 23 SG CYS A 2 -3.827 6.874 -5.190 1.00 0.00 S ATOM 0 H CYS A 2 -2.494 9.377 -4.945 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.251 7.894 -2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.388 6.767 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.764 8.403 -3.324 1.00 0.00 H new ATOM 28 N LEU A 3 -0.719 5.599 -3.777 1.00 0.00 N ATOM 29 CA LEU A 3 0.000 4.458 -4.425 1.00 0.00 C ATOM 30 C LEU A 3 -0.986 3.329 -4.745 1.00 0.00 C ATOM 31 O LEU A 3 -1.962 3.129 -4.046 1.00 0.00 O ATOM 32 CB LEU A 3 1.032 3.992 -3.392 1.00 0.00 C ATOM 33 CG LEU A 3 2.111 5.065 -3.221 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.920 4.780 -1.954 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.043 5.047 -4.433 1.00 0.00 C ATOM 0 H LEU A 3 -0.977 5.446 -2.802 1.00 0.00 H new ATOM 0 HA LEU A 3 0.471 4.749 -5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.543 3.798 -2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.485 3.054 -3.714 1.00 0.00 H new ATOM 0 HG LEU A 3 1.639 6.044 -3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.688 5.544 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.257 4.791 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.392 3.801 -2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.812 5.810 -4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.514 4.068 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.469 5.250 -5.337 1.00 0.00 H new ATOM 47 N GLU A 4 -0.738 2.594 -5.800 1.00 0.00 N ATOM 48 CA GLU A 4 -1.663 1.481 -6.176 1.00 0.00 C ATOM 49 C GLU A 4 -1.232 0.160 -5.525 1.00 0.00 C ATOM 50 O GLU A 4 -0.238 0.094 -4.826 1.00 0.00 O ATOM 51 CB GLU A 4 -1.572 1.386 -7.700 1.00 0.00 C ATOM 52 CG GLU A 4 -2.965 1.578 -8.302 1.00 0.00 C ATOM 53 CD GLU A 4 -3.227 0.488 -9.343 1.00 0.00 C ATOM 54 OE1 GLU A 4 -2.881 0.698 -10.494 1.00 0.00 O ATOM 55 OE2 GLU A 4 -3.769 -0.541 -8.971 1.00 0.00 O ATOM 0 H GLU A 4 0.065 2.716 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.681 1.671 -5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.890 2.145 -8.083 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.167 0.417 -7.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.721 1.535 -7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.040 2.562 -8.764 1.00 0.00 H new ATOM 62 N ILE A 5 -1.984 -0.892 -5.752 1.00 0.00 N ATOM 63 CA ILE A 5 -1.638 -2.221 -5.151 1.00 0.00 C ATOM 64 C ILE A 5 -0.295 -2.730 -5.698 1.00 0.00 C ATOM 65 O ILE A 5 0.079 -2.441 -6.820 1.00 0.00 O ATOM 66 CB ILE A 5 -2.790 -3.158 -5.554 1.00 0.00 C ATOM 67 CG1 ILE A 5 -2.643 -4.500 -4.827 1.00 0.00 C ATOM 68 CG2 ILE A 5 -2.768 -3.399 -7.066 1.00 0.00 C ATOM 69 CD1 ILE A 5 -3.104 -4.352 -3.376 1.00 0.00 C ATOM 0 H ILE A 5 -2.825 -0.887 -6.329 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.526 -2.164 -4.068 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.736 -2.692 -5.277 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.235 -5.264 -5.331 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.604 -4.829 -4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.587 -4.063 -7.340 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.881 -2.449 -7.588 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.820 -3.857 -7.348 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.999 -5.307 -2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.494 -3.601 -2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.149 -4.043 -3.356 1.00 0.00 H new ATOM 81 N PHE A 6 0.428 -3.484 -4.899 1.00 0.00 N ATOM 82 CA PHE A 6 1.757 -4.027 -5.335 1.00 0.00 C ATOM 83 C PHE A 6 2.686 -2.884 -5.771 1.00 0.00 C ATOM 84 O PHE A 6 3.411 -2.994 -6.743 1.00 0.00 O ATOM 85 CB PHE A 6 1.463 -4.972 -6.511 1.00 0.00 C ATOM 86 CG PHE A 6 0.429 -6.001 -6.105 1.00 0.00 C ATOM 87 CD1 PHE A 6 0.570 -6.706 -4.902 1.00 0.00 C ATOM 88 CD2 PHE A 6 -0.672 -6.247 -6.934 1.00 0.00 C ATOM 89 CE1 PHE A 6 -0.390 -7.656 -4.531 1.00 0.00 C ATOM 90 CE2 PHE A 6 -1.631 -7.196 -6.562 1.00 0.00 C ATOM 91 CZ PHE A 6 -1.490 -7.900 -5.360 1.00 0.00 C ATOM 0 H PHE A 6 0.150 -3.748 -3.954 1.00 0.00 H new ATOM 0 HA PHE A 6 2.262 -4.552 -4.524 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.102 -4.400 -7.366 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.380 -5.471 -6.825 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.419 -6.517 -4.261 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.781 -5.704 -7.861 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.281 -8.200 -3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.480 -7.385 -7.202 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.231 -8.632 -5.073 1.00 0.00 H new ATOM 101 N LYS A 7 2.664 -1.788 -5.052 1.00 0.00 N ATOM 102 CA LYS A 7 3.539 -0.631 -5.407 1.00 0.00 C ATOM 103 C LYS A 7 4.438 -0.274 -4.219 1.00 0.00 C ATOM 104 O LYS A 7 3.984 -0.191 -3.093 1.00 0.00 O ATOM 105 CB LYS A 7 2.574 0.515 -5.720 1.00 0.00 C ATOM 106 CG LYS A 7 3.291 1.578 -6.558 1.00 0.00 C ATOM 107 CD LYS A 7 2.435 1.935 -7.775 1.00 0.00 C ATOM 108 CE LYS A 7 2.745 0.970 -8.924 1.00 0.00 C ATOM 109 NZ LYS A 7 1.446 0.769 -9.628 1.00 0.00 N ATOM 0 H LYS A 7 2.075 -1.646 -4.232 1.00 0.00 H new ATOM 0 HA LYS A 7 4.195 -0.847 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.707 0.136 -6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.205 0.956 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.474 2.468 -5.956 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.263 1.206 -6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.377 1.881 -7.517 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.635 2.961 -8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.496 1.386 -9.595 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.140 0.026 -8.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.588 0.145 -10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.762 0.334 -8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.081 1.687 -9.951 1.00 0.00 H new ATOM 123 N ALA A 8 5.709 -0.068 -4.466 1.00 0.00 N ATOM 124 CA ALA A 8 6.654 0.276 -3.355 1.00 0.00 C ATOM 125 C ALA A 8 6.130 1.470 -2.545 1.00 0.00 C ATOM 126 O ALA A 8 5.920 2.547 -3.072 1.00 0.00 O ATOM 127 CB ALA A 8 7.971 0.634 -4.048 1.00 0.00 C ATOM 0 H ALA A 8 6.135 -0.123 -5.391 1.00 0.00 H new ATOM 0 HA ALA A 8 6.772 -0.549 -2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.717 0.899 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.323 -0.222 -4.624 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.812 1.480 -4.716 1.00 0.00 H new ATOM 133 N CYS A 9 5.914 1.277 -1.267 1.00 0.00 N ATOM 134 CA CYS A 9 5.398 2.387 -0.405 1.00 0.00 C ATOM 135 C CYS A 9 6.315 2.593 0.811 1.00 0.00 C ATOM 136 O CYS A 9 7.258 1.852 1.019 1.00 0.00 O ATOM 137 CB CYS A 9 4.007 1.927 0.037 1.00 0.00 C ATOM 138 SG CYS A 9 4.156 0.442 1.064 1.00 0.00 S ATOM 0 H CYS A 9 6.073 0.394 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 9 5.364 3.339 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.511 2.720 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.388 1.718 -0.835 1.00 0.00 H new ATOM 143 N ASN A 10 6.046 3.596 1.613 1.00 0.00 N ATOM 144 CA ASN A 10 6.904 3.851 2.812 1.00 0.00 C ATOM 145 C ASN A 10 6.126 3.578 4.107 1.00 0.00 C ATOM 146 O ASN A 10 4.950 3.880 4.200 1.00 0.00 O ATOM 147 CB ASN A 10 7.289 5.331 2.721 1.00 0.00 C ATOM 148 CG ASN A 10 8.743 5.508 3.165 1.00 0.00 C ATOM 149 OD1 ASN A 10 9.657 5.218 2.418 1.00 0.00 O ATOM 150 ND2 ASN A 10 9.000 5.974 4.358 1.00 0.00 N ATOM 0 H ASN A 10 5.271 4.247 1.489 1.00 0.00 H new ATOM 0 HA ASN A 10 7.778 3.200 2.830 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.164 5.688 1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.630 5.929 3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.966 6.094 4.661 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.234 6.218 4.986 1.00 0.00 H new ATOM 157 N PRO A 11 6.820 3.020 5.075 1.00 0.00 N ATOM 158 CA PRO A 11 6.192 2.710 6.386 1.00 0.00 C ATOM 159 C PRO A 11 5.956 4.001 7.186 1.00 0.00 C ATOM 160 O PRO A 11 4.948 4.150 7.851 1.00 0.00 O ATOM 161 CB PRO A 11 7.222 1.818 7.075 1.00 0.00 C ATOM 162 CG PRO A 11 8.532 2.173 6.444 1.00 0.00 C ATOM 163 CD PRO A 11 8.238 2.629 5.039 1.00 0.00 C ATOM 0 HA PRO A 11 5.218 2.230 6.293 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.241 1.997 8.150 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.989 0.763 6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.030 2.961 7.008 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.202 1.313 6.438 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.874 3.466 4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.413 1.832 4.317 1.00 0.00 H new ATOM 171 N SER A 12 6.878 4.936 7.120 1.00 0.00 N ATOM 172 CA SER A 12 6.711 6.220 7.870 1.00 0.00 C ATOM 173 C SER A 12 5.707 7.132 7.152 1.00 0.00 C ATOM 174 O SER A 12 4.953 7.850 7.782 1.00 0.00 O ATOM 175 CB SER A 12 8.101 6.861 7.883 1.00 0.00 C ATOM 176 OG SER A 12 8.083 8.010 8.723 1.00 0.00 O ATOM 0 H SER A 12 7.739 4.863 6.578 1.00 0.00 H new ATOM 0 HA SER A 12 6.328 6.058 8.877 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.840 6.145 8.243 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.394 7.141 6.871 1.00 0.00 H new ATOM 0 HG SER A 12 8.973 8.421 8.734 1.00 0.00 H new ATOM 182 N ASN A 13 5.691 7.107 5.841 1.00 0.00 N ATOM 183 CA ASN A 13 4.739 7.968 5.081 1.00 0.00 C ATOM 184 C ASN A 13 3.772 7.086 4.283 1.00 0.00 C ATOM 185 O ASN A 13 3.973 6.819 3.112 1.00 0.00 O ATOM 186 CB ASN A 13 5.619 8.817 4.157 1.00 0.00 C ATOM 187 CG ASN A 13 4.942 10.165 3.902 1.00 0.00 C ATOM 188 OD1 ASN A 13 4.870 10.998 4.783 1.00 0.00 O ATOM 189 ND2 ASN A 13 4.436 10.415 2.726 1.00 0.00 N ATOM 0 H ASN A 13 6.299 6.525 5.265 1.00 0.00 H new ATOM 0 HA ASN A 13 4.127 8.598 5.727 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.598 8.970 4.610 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.782 8.296 3.214 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.980 11.310 2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.496 9.716 1.986 1.00 0.00 H new ATOM 196 N ASP A 14 2.727 6.626 4.925 1.00 0.00 N ATOM 197 CA ASP A 14 1.733 5.748 4.235 1.00 0.00 C ATOM 198 C ASP A 14 0.937 6.548 3.194 1.00 0.00 C ATOM 199 O ASP A 14 -0.006 7.245 3.520 1.00 0.00 O ATOM 200 CB ASP A 14 0.815 5.239 5.353 1.00 0.00 C ATOM 201 CG ASP A 14 1.168 3.787 5.684 1.00 0.00 C ATOM 202 OD1 ASP A 14 2.290 3.548 6.102 1.00 0.00 O ATOM 203 OD2 ASP A 14 0.309 2.937 5.515 1.00 0.00 O ATOM 0 H ASP A 14 2.519 6.823 5.904 1.00 0.00 H new ATOM 0 HA ASP A 14 2.209 4.930 3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.925 5.862 6.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.227 5.309 5.042 1.00 0.00 H new ATOM 208 N GLN A 15 1.318 6.450 1.943 1.00 0.00 N ATOM 209 CA GLN A 15 0.598 7.201 0.868 1.00 0.00 C ATOM 210 C GLN A 15 -0.127 6.228 -0.072 1.00 0.00 C ATOM 211 O GLN A 15 -0.040 6.338 -1.280 1.00 0.00 O ATOM 212 CB GLN A 15 1.695 7.966 0.118 1.00 0.00 C ATOM 213 CG GLN A 15 2.025 9.261 0.866 1.00 0.00 C ATOM 214 CD GLN A 15 0.914 10.289 0.633 1.00 0.00 C ATOM 215 OE1 GLN A 15 0.611 10.631 -0.494 1.00 0.00 O ATOM 216 NE2 GLN A 15 0.288 10.803 1.659 1.00 0.00 N ATOM 0 H GLN A 15 2.100 5.880 1.620 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.163 7.870 1.270 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.588 7.347 0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.365 8.194 -0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.130 9.060 1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.980 9.658 0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.540 10.518 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.453 11.489 1.513 1.00 0.00 H new ATOM 225 N CYS A 16 -0.850 5.282 0.476 1.00 0.00 N ATOM 226 CA CYS A 16 -1.592 4.302 -0.378 1.00 0.00 C ATOM 227 C CYS A 16 -2.950 4.884 -0.787 1.00 0.00 C ATOM 228 O CYS A 16 -3.456 5.796 -0.160 1.00 0.00 O ATOM 229 CB CYS A 16 -1.790 3.068 0.504 1.00 0.00 C ATOM 230 SG CYS A 16 -1.743 1.582 -0.526 1.00 0.00 S ATOM 0 H CYS A 16 -0.959 5.146 1.481 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.051 4.065 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.011 3.022 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.744 3.131 1.028 1.00 0.00 H new ATOM 235 N CYS A 17 -3.545 4.361 -1.830 1.00 0.00 N ATOM 236 CA CYS A 17 -4.872 4.883 -2.274 1.00 0.00 C ATOM 237 C CYS A 17 -5.994 4.250 -1.442 1.00 0.00 C ATOM 238 O CYS A 17 -6.179 3.046 -1.445 1.00 0.00 O ATOM 239 CB CYS A 17 -4.995 4.483 -3.747 1.00 0.00 C ATOM 240 SG CYS A 17 -5.539 5.911 -4.716 1.00 0.00 S ATOM 0 H CYS A 17 -3.169 3.597 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.953 5.962 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.036 4.122 -4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.707 3.665 -3.854 1.00 0.00 H new ATOM 245 N LYS A 18 -6.742 5.057 -0.731 1.00 0.00 N ATOM 246 CA LYS A 18 -7.859 4.512 0.106 1.00 0.00 C ATOM 247 C LYS A 18 -9.082 4.183 -0.764 1.00 0.00 C ATOM 248 O LYS A 18 -9.960 3.451 -0.348 1.00 0.00 O ATOM 249 CB LYS A 18 -8.200 5.625 1.102 1.00 0.00 C ATOM 250 CG LYS A 18 -7.171 5.633 2.236 1.00 0.00 C ATOM 251 CD LYS A 18 -7.392 4.418 3.142 1.00 0.00 C ATOM 252 CE LYS A 18 -8.110 4.855 4.425 1.00 0.00 C ATOM 253 NZ LYS A 18 -9.429 4.159 4.392 1.00 0.00 N ATOM 0 H LYS A 18 -6.629 6.070 -0.693 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.571 3.588 0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.206 6.590 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.200 5.471 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.162 5.613 1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.261 6.552 2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.984 3.666 2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.436 3.957 3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.539 4.575 5.310 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.237 5.937 4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.976 4.411 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.954 4.450 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.278 3.130 4.370 1.00 0.00 H new ATOM 267 N SER A 19 -9.145 4.717 -1.965 1.00 0.00 N ATOM 268 CA SER A 19 -10.312 4.433 -2.864 1.00 0.00 C ATOM 269 C SER A 19 -10.463 2.922 -3.091 1.00 0.00 C ATOM 270 O SER A 19 -11.562 2.406 -3.150 1.00 0.00 O ATOM 271 CB SER A 19 -9.986 5.139 -4.181 1.00 0.00 C ATOM 272 OG SER A 19 -10.122 6.544 -4.008 1.00 0.00 O ATOM 0 H SER A 19 -8.438 5.337 -2.360 1.00 0.00 H new ATOM 0 HA SER A 19 -11.250 4.783 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.971 4.896 -4.495 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.655 4.792 -4.968 1.00 0.00 H new ATOM 0 HG SER A 19 -9.912 6.999 -4.850 1.00 0.00 H new ATOM 278 N SER A 20 -9.366 2.213 -3.212 1.00 0.00 N ATOM 279 CA SER A 20 -9.441 0.736 -3.427 1.00 0.00 C ATOM 280 C SER A 20 -9.122 -0.021 -2.126 1.00 0.00 C ATOM 281 O SER A 20 -8.786 -1.191 -2.153 1.00 0.00 O ATOM 282 CB SER A 20 -8.388 0.440 -4.496 1.00 0.00 C ATOM 283 OG SER A 20 -8.874 -0.575 -5.365 1.00 0.00 O ATOM 0 H SER A 20 -8.421 2.596 -3.171 1.00 0.00 H new ATOM 0 HA SER A 20 -10.437 0.417 -3.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.164 1.344 -5.063 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.458 0.119 -4.028 1.00 0.00 H new ATOM 0 HG SER A 20 -8.202 -0.766 -6.052 1.00 0.00 H new ATOM 289 N LYS A 21 -9.232 0.636 -0.988 1.00 0.00 N ATOM 290 CA LYS A 21 -8.945 -0.034 0.321 1.00 0.00 C ATOM 291 C LYS A 21 -7.534 -0.646 0.323 1.00 0.00 C ATOM 292 O LYS A 21 -7.369 -1.850 0.391 1.00 0.00 O ATOM 293 CB LYS A 21 -10.018 -1.122 0.451 1.00 0.00 C ATOM 294 CG LYS A 21 -10.285 -1.407 1.930 1.00 0.00 C ATOM 295 CD LYS A 21 -11.394 -0.481 2.439 1.00 0.00 C ATOM 296 CE LYS A 21 -12.643 -1.307 2.762 1.00 0.00 C ATOM 297 NZ LYS A 21 -12.567 -1.579 4.226 1.00 0.00 N ATOM 0 H LYS A 21 -9.511 1.614 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.973 0.666 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.937 -0.801 -0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.690 -2.032 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.577 -2.449 2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.375 -1.255 2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.058 0.052 3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.628 0.272 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.552 -0.761 2.510 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.660 -2.235 2.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.392 -2.141 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.696 -2.107 4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.560 -0.679 4.746 1.00 0.00 H new ATOM 311 N LEU A 22 -6.519 0.180 0.245 1.00 0.00 N ATOM 312 CA LEU A 22 -5.118 -0.346 0.237 1.00 0.00 C ATOM 313 C LEU A 22 -4.280 0.325 1.333 1.00 0.00 C ATOM 314 O LEU A 22 -4.498 1.472 1.680 1.00 0.00 O ATOM 315 CB LEU A 22 -4.562 0.012 -1.146 1.00 0.00 C ATOM 316 CG LEU A 22 -5.351 -0.717 -2.239 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.907 -0.209 -3.612 1.00 0.00 C ATOM 318 CD2 LEU A 22 -5.087 -2.222 -2.147 1.00 0.00 C ATOM 0 H LEU A 22 -6.600 1.195 0.187 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.089 -1.419 0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.621 1.089 -1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.508 -0.261 -1.204 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.416 -0.526 -2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.468 -0.727 -4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.095 0.862 -3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.842 -0.400 -3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.649 -2.738 -2.925 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.022 -2.413 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.401 -2.587 -1.169 1.00 0.00 H new ATOM 330 N VAL A 23 -3.311 -0.382 1.866 1.00 0.00 N ATOM 331 CA VAL A 23 -2.435 0.205 2.931 1.00 0.00 C ATOM 332 C VAL A 23 -0.986 -0.248 2.717 1.00 0.00 C ATOM 333 O VAL A 23 -0.733 -1.310 2.180 1.00 0.00 O ATOM 334 CB VAL A 23 -2.971 -0.321 4.273 1.00 0.00 C ATOM 335 CG1 VAL A 23 -4.418 0.139 4.474 1.00 0.00 C ATOM 336 CG2 VAL A 23 -2.913 -1.854 4.300 1.00 0.00 C ATOM 0 H VAL A 23 -3.088 -1.344 1.608 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.448 1.295 2.907 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.351 0.075 5.077 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.790 -0.238 5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.457 1.228 4.474 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.038 -0.246 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.295 -2.216 5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.522 -2.255 3.490 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.881 -2.181 4.175 1.00 0.00 H new ATOM 346 N CYS A 24 -0.036 0.550 3.130 1.00 0.00 N ATOM 347 CA CYS A 24 1.397 0.168 2.945 1.00 0.00 C ATOM 348 C CYS A 24 1.828 -0.850 4.008 1.00 0.00 C ATOM 349 O CYS A 24 1.845 -0.558 5.190 1.00 0.00 O ATOM 350 CB CYS A 24 2.182 1.472 3.100 1.00 0.00 C ATOM 351 SG CYS A 24 3.952 1.128 2.951 1.00 0.00 S ATOM 0 H CYS A 24 -0.189 1.449 3.587 1.00 0.00 H new ATOM 0 HA CYS A 24 1.571 -0.301 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.874 2.188 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.968 1.925 4.068 1.00 0.00 H new ATOM 356 N SER A 25 2.188 -2.040 3.589 1.00 0.00 N ATOM 357 CA SER A 25 2.637 -3.082 4.565 1.00 0.00 C ATOM 358 C SER A 25 4.171 -3.094 4.639 1.00 0.00 C ATOM 359 O SER A 25 4.850 -2.859 3.656 1.00 0.00 O ATOM 360 CB SER A 25 2.099 -4.407 4.013 1.00 0.00 C ATOM 361 OG SER A 25 2.908 -5.483 4.479 1.00 0.00 O ATOM 0 H SER A 25 2.190 -2.334 2.612 1.00 0.00 H new ATOM 0 HA SER A 25 2.272 -2.898 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.066 -4.552 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.098 -4.385 2.923 1.00 0.00 H new ATOM 0 HG SER A 25 2.337 -6.245 4.711 1.00 0.00 H new ATOM 367 N ARG A 26 4.717 -3.357 5.801 1.00 0.00 N ATOM 368 CA ARG A 26 6.206 -3.375 5.951 1.00 0.00 C ATOM 369 C ARG A 26 6.786 -4.717 5.480 1.00 0.00 C ATOM 370 O ARG A 26 7.771 -4.754 4.765 1.00 0.00 O ATOM 371 CB ARG A 26 6.454 -3.175 7.449 1.00 0.00 C ATOM 372 CG ARG A 26 7.918 -2.794 7.684 1.00 0.00 C ATOM 373 CD ARG A 26 8.544 -3.756 8.700 1.00 0.00 C ATOM 374 NE ARG A 26 8.786 -5.020 7.944 1.00 0.00 N ATOM 375 CZ ARG A 26 8.742 -6.170 8.564 1.00 0.00 C ATOM 376 NH1 ARG A 26 7.587 -6.692 8.891 1.00 0.00 N ATOM 377 NH2 ARG A 26 9.853 -6.796 8.860 1.00 0.00 N ATOM 0 H ARG A 26 4.195 -3.560 6.653 1.00 0.00 H new ATOM 0 HA ARG A 26 6.686 -2.604 5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.799 -2.394 7.835 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.215 -4.089 7.992 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.469 -2.832 6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.983 -1.769 8.050 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.474 -3.354 9.102 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.877 -3.924 9.546 1.00 0.00 H new ATOM 0 HE ARG A 26 8.986 -4.986 6.944 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.722 -6.201 8.662 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.552 -7.589 9.375 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.752 -6.386 8.607 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.819 -7.693 9.344 1.00 0.00 H new ATOM 391 N LYS A 27 6.188 -5.815 5.879 1.00 0.00 N ATOM 392 CA LYS A 27 6.708 -7.158 5.461 1.00 0.00 C ATOM 393 C LYS A 27 6.689 -7.301 3.933 1.00 0.00 C ATOM 394 O LYS A 27 7.612 -7.832 3.344 1.00 0.00 O ATOM 395 CB LYS A 27 5.759 -8.176 6.102 1.00 0.00 C ATOM 396 CG LYS A 27 6.569 -9.187 6.918 1.00 0.00 C ATOM 397 CD LYS A 27 7.074 -10.304 5.999 1.00 0.00 C ATOM 398 CE LYS A 27 6.209 -11.554 6.188 1.00 0.00 C ATOM 399 NZ LYS A 27 6.940 -12.387 7.186 1.00 0.00 N ATOM 0 H LYS A 27 5.362 -5.840 6.476 1.00 0.00 H new ATOM 0 HA LYS A 27 7.741 -7.304 5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.042 -7.666 6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.186 -8.691 5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.411 -8.690 7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.951 -9.607 7.712 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.038 -9.978 4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.116 -10.532 6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.213 -11.293 6.546 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.079 -12.089 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.406 -13.261 7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.882 -12.626 6.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.042 -11.855 8.074 1.00 0.00 H new ATOM 413 N THR A 28 5.650 -6.832 3.290 1.00 0.00 N ATOM 414 CA THR A 28 5.576 -6.942 1.796 1.00 0.00 C ATOM 415 C THR A 28 6.377 -5.811 1.131 1.00 0.00 C ATOM 416 O THR A 28 6.763 -5.917 -0.018 1.00 0.00 O ATOM 417 CB THR A 28 4.085 -6.826 1.437 1.00 0.00 C ATOM 418 OG1 THR A 28 3.628 -5.496 1.662 1.00 0.00 O ATOM 419 CG2 THR A 28 3.263 -7.806 2.279 1.00 0.00 C ATOM 0 H THR A 28 4.850 -6.378 3.731 1.00 0.00 H new ATOM 0 HA THR A 28 6.000 -7.883 1.445 1.00 0.00 H new ATOM 0 HB THR A 28 3.960 -7.071 0.382 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.310 -5.112 0.818 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.209 -7.716 2.017 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.599 -8.824 2.084 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.395 -7.577 3.336 1.00 0.00 H new ATOM 427 N ARG A 29 6.623 -4.731 1.847 1.00 0.00 N ATOM 428 CA ARG A 29 7.396 -3.575 1.281 1.00 0.00 C ATOM 429 C ARG A 29 6.588 -2.825 0.204 1.00 0.00 C ATOM 430 O ARG A 29 7.124 -1.993 -0.504 1.00 0.00 O ATOM 431 CB ARG A 29 8.673 -4.179 0.681 1.00 0.00 C ATOM 432 CG ARG A 29 9.867 -3.277 0.998 1.00 0.00 C ATOM 433 CD ARG A 29 11.104 -3.792 0.258 1.00 0.00 C ATOM 434 NE ARG A 29 12.261 -3.418 1.121 1.00 0.00 N ATOM 435 CZ ARG A 29 13.430 -3.199 0.583 1.00 0.00 C ATOM 436 NH1 ARG A 29 14.260 -4.193 0.400 1.00 0.00 N ATOM 437 NH2 ARG A 29 13.768 -1.987 0.226 1.00 0.00 N ATOM 0 H ARG A 29 6.316 -4.603 2.811 1.00 0.00 H new ATOM 0 HA ARG A 29 7.621 -2.841 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.841 -5.177 1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.563 -4.288 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.651 -2.251 0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.052 -3.264 2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.054 -4.871 0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.188 -3.340 -0.730 1.00 0.00 H new ATOM 0 HE ARG A 29 12.139 -3.333 2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.993 -5.138 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.174 -4.024 -0.020 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.118 -1.214 0.368 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.681 -1.815 -0.194 1.00 0.00 H new ATOM 451 N TRP A 30 5.304 -3.091 0.082 1.00 0.00 N ATOM 452 CA TRP A 30 4.485 -2.366 -0.941 1.00 0.00 C ATOM 453 C TRP A 30 3.039 -2.189 -0.461 1.00 0.00 C ATOM 454 O TRP A 30 2.675 -2.613 0.622 1.00 0.00 O ATOM 455 CB TRP A 30 4.544 -3.216 -2.225 1.00 0.00 C ATOM 456 CG TRP A 30 4.038 -4.612 -1.993 1.00 0.00 C ATOM 457 CD1 TRP A 30 2.831 -4.939 -1.470 1.00 0.00 C ATOM 458 CD2 TRP A 30 4.704 -5.873 -2.293 1.00 0.00 C ATOM 459 NE1 TRP A 30 2.721 -6.316 -1.423 1.00 0.00 N ATOM 460 CE2 TRP A 30 3.850 -6.937 -1.919 1.00 0.00 C ATOM 461 CE3 TRP A 30 5.958 -6.193 -2.844 1.00 0.00 C ATOM 462 CZ2 TRP A 30 4.226 -8.270 -2.087 1.00 0.00 C ATOM 463 CZ3 TRP A 30 6.339 -7.534 -3.015 1.00 0.00 C ATOM 464 CH2 TRP A 30 5.474 -8.570 -2.637 1.00 0.00 C ATOM 0 H TRP A 30 4.794 -3.774 0.643 1.00 0.00 H new ATOM 0 HA TRP A 30 4.875 -1.364 -1.118 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.950 -2.739 -3.005 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.571 -3.257 -2.587 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.078 -4.238 -1.143 1.00 0.00 H new ATOM 0 HE1 TRP A 30 1.905 -6.813 -1.065 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.632 -5.402 -3.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.556 -9.065 -1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 7.304 -7.768 -3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 30 5.772 -9.599 -2.771 1.00 0.00 H new ATOM 475 N CYS A 31 2.217 -1.561 -1.264 1.00 0.00 N ATOM 476 CA CYS A 31 0.791 -1.343 -0.870 1.00 0.00 C ATOM 477 C CYS A 31 -0.017 -2.633 -1.051 1.00 0.00 C ATOM 478 O CYS A 31 0.049 -3.279 -2.079 1.00 0.00 O ATOM 479 CB CYS A 31 0.277 -0.254 -1.813 1.00 0.00 C ATOM 480 SG CYS A 31 0.217 1.325 -0.932 1.00 0.00 S ATOM 0 H CYS A 31 2.473 -1.189 -2.178 1.00 0.00 H new ATOM 0 HA CYS A 31 0.696 -1.054 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.929 -0.173 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.715 -0.515 -2.182 1.00 0.00 H new ATOM 485 N LYS A 32 -0.781 -3.004 -0.055 1.00 0.00 N ATOM 486 CA LYS A 32 -1.602 -4.247 -0.153 1.00 0.00 C ATOM 487 C LYS A 32 -3.003 -3.993 0.418 1.00 0.00 C ATOM 488 O LYS A 32 -3.175 -3.200 1.324 1.00 0.00 O ATOM 489 CB LYS A 32 -0.847 -5.283 0.690 1.00 0.00 C ATOM 490 CG LYS A 32 -1.724 -6.522 0.903 1.00 0.00 C ATOM 491 CD LYS A 32 -0.850 -7.715 1.306 1.00 0.00 C ATOM 492 CE LYS A 32 -0.335 -7.525 2.739 1.00 0.00 C ATOM 493 NZ LYS A 32 -1.477 -7.899 3.624 1.00 0.00 N ATOM 0 H LYS A 32 -0.871 -2.497 0.825 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.736 -4.583 -1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.080 -5.565 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.573 -4.851 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.466 -6.325 1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.271 -6.753 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.425 -8.638 1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.010 -7.810 0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.533 -8.155 2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.025 -6.494 2.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.608 -7.166 4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.344 -7.982 3.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.276 -8.810 4.084 1.00 0.00 H new ATOM 507 N TYR A 33 -4.003 -4.662 -0.102 1.00 0.00 N ATOM 508 CA TYR A 33 -5.393 -4.461 0.417 1.00 0.00 C ATOM 509 C TYR A 33 -5.461 -4.835 1.904 1.00 0.00 C ATOM 510 O TYR A 33 -4.689 -5.645 2.386 1.00 0.00 O ATOM 511 CB TYR A 33 -6.291 -5.385 -0.424 1.00 0.00 C ATOM 512 CG TYR A 33 -6.010 -6.837 -0.096 1.00 0.00 C ATOM 513 CD1 TYR A 33 -6.656 -7.450 0.986 1.00 0.00 C ATOM 514 CD2 TYR A 33 -5.106 -7.570 -0.876 1.00 0.00 C ATOM 515 CE1 TYR A 33 -6.397 -8.792 1.288 1.00 0.00 C ATOM 516 CE2 TYR A 33 -4.848 -8.912 -0.574 1.00 0.00 C ATOM 517 CZ TYR A 33 -5.493 -9.523 0.508 1.00 0.00 C ATOM 518 OH TYR A 33 -5.239 -10.847 0.805 1.00 0.00 O ATOM 0 H TYR A 33 -3.918 -5.337 -0.862 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.712 -3.422 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -7.339 -5.158 -0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -6.117 -5.205 -1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -7.354 -6.887 1.587 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.608 -7.099 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.894 -9.263 2.123 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.151 -9.476 -1.176 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.589 -11.207 0.166 1.00 0.00 H new ATOM 528 N GLN A 34 -6.377 -4.249 2.632 1.00 0.00 N ATOM 529 CA GLN A 34 -6.496 -4.568 4.087 1.00 0.00 C ATOM 530 C GLN A 34 -7.082 -5.972 4.272 1.00 0.00 C ATOM 531 O GLN A 34 -8.241 -6.216 3.987 1.00 0.00 O ATOM 532 CB GLN A 34 -7.437 -3.505 4.661 1.00 0.00 C ATOM 533 CG GLN A 34 -6.612 -2.313 5.155 1.00 0.00 C ATOM 534 CD GLN A 34 -7.504 -1.074 5.279 1.00 0.00 C ATOM 535 OE1 GLN A 34 -8.217 -0.728 4.357 1.00 0.00 O ATOM 536 NE2 GLN A 34 -7.490 -0.382 6.387 1.00 0.00 N ATOM 0 H GLN A 34 -7.047 -3.564 2.282 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.529 -4.559 4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -8.146 -3.181 3.899 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -8.020 -3.924 5.481 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.163 -2.546 6.120 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.794 -2.114 4.463 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.892 -0.671 7.161 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.077 0.447 6.478 1.00 0.00 H new ATOM 545 N ILE A 35 -6.282 -6.896 4.740 1.00 0.00 N ATOM 546 CA ILE A 35 -6.776 -8.295 4.944 1.00 0.00 C ATOM 547 C ILE A 35 -7.547 -8.414 6.272 1.00 0.00 C ATOM 548 O ILE A 35 -7.250 -7.661 7.188 1.00 0.00 O ATOM 549 CB ILE A 35 -5.512 -9.173 4.950 1.00 0.00 C ATOM 550 CG1 ILE A 35 -5.918 -10.649 5.041 1.00 0.00 C ATOM 551 CG2 ILE A 35 -4.615 -8.816 6.143 1.00 0.00 C ATOM 552 CD1 ILE A 35 -4.789 -11.526 4.496 1.00 0.00 C ATOM 553 OXT ILE A 35 -8.426 -9.257 6.346 1.00 0.00 O ATOM 0 H ILE A 35 -5.305 -6.743 4.991 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.472 -8.601 4.163 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.957 -8.997 4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.131 -10.915 6.076 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.832 -10.821 4.473 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.726 -9.447 6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.318 -7.769 6.075 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.163 -8.978 7.071 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.079 -12.575 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.597 -11.267 3.455 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.885 -11.362 5.083 1.00 0.00 H new TER 565 ILE A 35