USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 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+ 172:sc= 1.31 (180deg=1.19) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0733 F(o=-1.8!,f=-0.073) USER MOD Single : A 9 ASN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.354 X(o=-0.35,f=-0.25) USER MOD Single : A 14 HIS : no HD1:sc= -0.011 X(o=-0.011,f=-0.12) USER MOD Single : A 17 SER OG : rot 74:sc= 0.47 USER MOD Single : A 21 LYS NZ :NH3+ -171:sc= 1.21 (180deg=1.08) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -170:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0521) USER MOD Single : A 38 GLN : amide:sc= 0.663 K(o=0.66,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.556 1.760 -2.168 1.00 0.00 N ATOM 2 CA GLY A 1 -9.074 0.909 -1.054 1.00 0.00 C ATOM 3 C GLY A 1 -8.537 1.740 0.085 1.00 0.00 C ATOM 4 O GLY A 1 -8.953 2.882 0.255 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.792 1.161 -2.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.403 2.281 -1.865 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.812 2.435 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.890 0.282 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.294 0.240 -1.417 1.00 0.00 H new ATOM 10 N PHE A 2 -7.616 1.169 0.854 1.00 0.00 N ATOM 11 CA PHE A 2 -7.013 1.868 1.985 1.00 0.00 C ATOM 12 C PHE A 2 -6.245 3.096 1.503 1.00 0.00 C ATOM 13 O PHE A 2 -6.447 4.202 1.997 1.00 0.00 O ATOM 14 CB PHE A 2 -6.076 0.923 2.747 1.00 0.00 C ATOM 15 CG PHE A 2 -5.505 1.511 4.007 1.00 0.00 C ATOM 16 CD1 PHE A 2 -6.299 1.679 5.132 1.00 0.00 C ATOM 17 CD2 PHE A 2 -4.173 1.891 4.070 1.00 0.00 C ATOM 18 CE1 PHE A 2 -5.776 2.215 6.293 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.645 2.429 5.229 1.00 0.00 C ATOM 20 CZ PHE A 2 -4.447 2.590 6.341 1.00 0.00 C ATOM 0 H PHE A 2 -7.269 0.220 0.714 1.00 0.00 H new ATOM 0 HA PHE A 2 -7.806 2.197 2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -6.621 0.013 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.256 0.633 2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.338 1.387 5.100 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.541 1.765 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.405 2.341 7.162 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.606 2.723 5.264 1.00 0.00 H new ATOM 0 HZ PHE A 2 -4.036 3.009 7.248 1.00 0.00 H new ATOM 30 N GLY A 3 -5.369 2.888 0.530 1.00 0.00 N ATOM 31 CA GLY A 3 -4.595 3.985 -0.008 1.00 0.00 C ATOM 32 C GLY A 3 -5.176 4.502 -1.307 1.00 0.00 C ATOM 33 O GLY A 3 -5.882 5.509 -1.325 1.00 0.00 O ATOM 0 H GLY A 3 -5.182 1.980 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.558 4.795 0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.569 3.658 -0.174 1.00 0.00 H new ATOM 37 N CYS A 4 -4.887 3.804 -2.395 1.00 0.00 N ATOM 38 CA CYS A 4 -5.379 4.186 -3.712 1.00 0.00 C ATOM 39 C CYS A 4 -6.905 4.114 -3.772 1.00 0.00 C ATOM 40 O CYS A 4 -7.518 3.224 -3.174 1.00 0.00 O ATOM 41 CB CYS A 4 -4.762 3.268 -4.768 1.00 0.00 C ATOM 42 SG CYS A 4 -3.809 1.884 -4.060 1.00 0.00 S ATOM 0 H CYS A 4 -4.310 2.963 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.088 5.218 -3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.556 2.867 -5.398 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.109 3.856 -5.413 1.00 0.00 H new ATOM 47 N PRO A 5 -7.547 5.048 -4.493 1.00 0.00 N ATOM 48 CA PRO A 5 -6.880 6.128 -5.214 1.00 0.00 C ATOM 49 C PRO A 5 -6.853 7.443 -4.439 1.00 0.00 C ATOM 50 O PRO A 5 -6.406 8.464 -4.950 1.00 0.00 O ATOM 51 CB PRO A 5 -7.759 6.282 -6.456 1.00 0.00 C ATOM 52 CG PRO A 5 -9.088 5.657 -6.118 1.00 0.00 C ATOM 53 CD PRO A 5 -8.990 5.111 -4.714 1.00 0.00 C ATOM 0 HA PRO A 5 -5.833 5.898 -5.410 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.880 7.333 -6.718 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.306 5.789 -7.316 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.887 6.395 -6.187 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.327 4.861 -6.823 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.482 5.762 -3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.456 4.129 -4.628 1.00 0.00 H new ATOM 61 N PHE A 6 -7.347 7.409 -3.213 1.00 0.00 N ATOM 62 CA PHE A 6 -7.399 8.598 -2.367 1.00 0.00 C ATOM 63 C PHE A 6 -5.999 9.048 -1.961 1.00 0.00 C ATOM 64 O PHE A 6 -5.572 10.156 -2.279 1.00 0.00 O ATOM 65 CB PHE A 6 -8.239 8.324 -1.115 1.00 0.00 C ATOM 66 CG PHE A 6 -9.597 7.753 -1.413 1.00 0.00 C ATOM 67 CD1 PHE A 6 -10.607 8.558 -1.915 1.00 0.00 C ATOM 68 CD2 PHE A 6 -9.863 6.410 -1.191 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.856 8.035 -2.190 1.00 0.00 C ATOM 70 CE2 PHE A 6 -11.110 5.882 -1.465 1.00 0.00 C ATOM 71 CZ PHE A 6 -12.108 6.696 -1.965 1.00 0.00 C ATOM 0 H PHE A 6 -7.721 6.567 -2.776 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.863 9.398 -2.944 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.698 7.633 -0.469 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.359 9.253 -0.558 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.416 9.606 -2.093 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.086 5.770 -0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.635 8.673 -2.581 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.304 4.834 -1.289 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.084 6.286 -2.180 1.00 0.00 H new ATOM 81 N ASN A 7 -5.287 8.179 -1.261 1.00 0.00 N ATOM 82 CA ASN A 7 -3.938 8.482 -0.807 1.00 0.00 C ATOM 83 C ASN A 7 -2.995 7.359 -1.204 1.00 0.00 C ATOM 84 O ASN A 7 -2.338 6.747 -0.361 1.00 0.00 O ATOM 85 CB ASN A 7 -3.905 8.689 0.714 1.00 0.00 C ATOM 86 CG ASN A 7 -4.497 10.020 1.157 1.00 0.00 C ATOM 87 OD1 ASN A 7 -4.496 11.008 0.274 1.00 0.00 O flip ATOM 88 ND2 ASN A 7 -4.961 10.156 2.286 1.00 0.00 N flip ATOM 0 H ASN A 7 -5.623 7.254 -0.994 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.614 9.408 -1.282 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.452 7.878 1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.873 8.626 1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.946 9.374 2.941 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.362 11.051 2.568 1.00 0.00 H new ATOM 95 N GLU A 8 -2.937 7.089 -2.498 1.00 0.00 N ATOM 96 CA GLU A 8 -2.085 6.037 -3.025 1.00 0.00 C ATOM 97 C GLU A 8 -0.617 6.380 -2.830 1.00 0.00 C ATOM 98 O GLU A 8 0.170 5.538 -2.398 1.00 0.00 O ATOM 99 CB GLU A 8 -2.390 5.791 -4.508 1.00 0.00 C ATOM 100 CG GLU A 8 -3.147 6.922 -5.195 1.00 0.00 C ATOM 101 CD GLU A 8 -2.291 8.148 -5.437 1.00 0.00 C ATOM 102 OE1 GLU A 8 -2.087 8.930 -4.482 1.00 0.00 O ATOM 103 OE2 GLU A 8 -1.803 8.319 -6.567 1.00 0.00 O ATOM 0 H GLU A 8 -3.474 7.588 -3.207 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.294 5.121 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.451 5.626 -5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.972 4.874 -4.599 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.537 6.564 -6.148 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.006 7.200 -4.584 1.00 0.00 H new ATOM 110 N ASN A 9 -0.260 7.618 -3.137 1.00 0.00 N ATOM 111 CA ASN A 9 1.111 8.081 -2.982 1.00 0.00 C ATOM 112 C ASN A 9 1.500 8.066 -1.517 1.00 0.00 C ATOM 113 O ASN A 9 2.639 7.762 -1.176 1.00 0.00 O ATOM 114 CB ASN A 9 1.279 9.487 -3.564 1.00 0.00 C ATOM 115 CG ASN A 9 1.687 9.464 -5.025 1.00 0.00 C ATOM 116 OD1 ASN A 9 2.875 9.477 -5.348 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.711 9.421 -5.918 1.00 0.00 N ATOM 0 H ASN A 9 -0.904 8.323 -3.496 1.00 0.00 H new ATOM 0 HA ASN A 9 1.769 7.406 -3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.342 10.035 -3.460 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.030 10.028 -2.988 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.931 9.397 -6.914 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.262 9.412 -5.611 1.00 0.00 H new ATOM 124 N GLU A 10 0.535 8.363 -0.652 1.00 0.00 N ATOM 125 CA GLU A 10 0.774 8.362 0.784 1.00 0.00 C ATOM 126 C GLU A 10 1.035 6.939 1.247 1.00 0.00 C ATOM 127 O GLU A 10 2.071 6.655 1.836 1.00 0.00 O ATOM 128 CB GLU A 10 -0.418 8.973 1.537 1.00 0.00 C ATOM 129 CG GLU A 10 -0.526 8.561 3.007 1.00 0.00 C ATOM 130 CD GLU A 10 0.747 8.804 3.802 1.00 0.00 C ATOM 131 OE1 GLU A 10 1.351 9.882 3.641 1.00 0.00 O ATOM 132 OE2 GLU A 10 1.140 7.907 4.585 1.00 0.00 O ATOM 0 H GLU A 10 -0.418 8.607 -0.922 1.00 0.00 H new ATOM 0 HA GLU A 10 1.648 8.975 1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.346 10.059 1.483 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.338 8.688 1.026 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.345 9.111 3.471 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.782 7.503 3.061 1.00 0.00 H new ATOM 139 N CYS A 11 0.115 6.035 0.933 1.00 0.00 N ATOM 140 CA CYS A 11 0.260 4.642 1.329 1.00 0.00 C ATOM 141 C CYS A 11 1.548 4.063 0.746 1.00 0.00 C ATOM 142 O CYS A 11 2.220 3.249 1.378 1.00 0.00 O ATOM 143 CB CYS A 11 -0.954 3.825 0.878 1.00 0.00 C ATOM 144 SG CYS A 11 -1.353 2.430 1.985 1.00 0.00 S ATOM 0 H CYS A 11 -0.735 6.241 0.408 1.00 0.00 H new ATOM 0 HA CYS A 11 0.317 4.591 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.820 4.484 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.769 3.440 -0.125 1.00 0.00 H new ATOM 149 N HIS A 12 1.901 4.519 -0.453 1.00 0.00 N ATOM 150 CA HIS A 12 3.113 4.070 -1.121 1.00 0.00 C ATOM 151 C HIS A 12 4.346 4.608 -0.394 1.00 0.00 C ATOM 152 O HIS A 12 5.257 3.850 -0.068 1.00 0.00 O ATOM 153 CB HIS A 12 3.112 4.530 -2.585 1.00 0.00 C ATOM 154 CG HIS A 12 4.042 3.761 -3.475 1.00 0.00 C ATOM 155 ND1 HIS A 12 3.614 3.033 -4.565 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.387 3.626 -3.446 1.00 0.00 C ATOM 157 CE1 HIS A 12 4.656 2.487 -5.165 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.744 2.833 -4.507 1.00 0.00 N ATOM 0 H HIS A 12 1.360 5.203 -0.982 1.00 0.00 H new ATOM 0 HA HIS A 12 3.144 2.981 -1.099 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.099 4.446 -2.979 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.382 5.585 -2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.057 4.062 -2.720 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.622 1.863 -6.046 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.696 2.556 -4.747 1.00 0.00 H new ATOM 167 N ALA A 13 4.363 5.915 -0.135 1.00 0.00 N ATOM 168 CA ALA A 13 5.483 6.550 0.557 1.00 0.00 C ATOM 169 C ALA A 13 5.603 6.017 1.977 1.00 0.00 C ATOM 170 O ALA A 13 6.703 5.754 2.466 1.00 0.00 O ATOM 171 CB ALA A 13 5.317 8.062 0.569 1.00 0.00 C ATOM 0 H ALA A 13 3.613 6.555 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 13 6.400 6.309 0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.161 8.517 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.280 8.432 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.392 8.322 1.083 1.00 0.00 H new ATOM 177 N HIS A 14 4.460 5.857 2.631 1.00 0.00 N ATOM 178 CA HIS A 14 4.411 5.330 3.984 1.00 0.00 C ATOM 179 C HIS A 14 5.034 3.945 4.008 1.00 0.00 C ATOM 180 O HIS A 14 5.880 3.641 4.848 1.00 0.00 O ATOM 181 CB HIS A 14 2.965 5.258 4.469 1.00 0.00 C ATOM 182 CG HIS A 14 2.836 4.970 5.930 1.00 0.00 C ATOM 183 ND1 HIS A 14 3.576 5.618 6.895 1.00 0.00 N ATOM 184 CD2 HIS A 14 2.062 4.077 6.588 1.00 0.00 C ATOM 185 CE1 HIS A 14 3.268 5.130 8.083 1.00 0.00 C ATOM 186 NE2 HIS A 14 2.349 4.195 7.927 1.00 0.00 N ATOM 0 H HIS A 14 3.547 6.088 2.239 1.00 0.00 H new ATOM 0 HA HIS A 14 4.969 5.991 4.647 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.470 6.204 4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.441 4.485 3.907 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.350 3.397 6.144 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.696 5.443 9.024 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.922 3.650 8.676 1.00 0.00 H new ATOM 195 N CYS A 15 4.606 3.118 3.067 1.00 0.00 N ATOM 196 CA CYS A 15 5.124 1.763 2.939 1.00 0.00 C ATOM 197 C CYS A 15 6.627 1.809 2.690 1.00 0.00 C ATOM 198 O CYS A 15 7.394 1.003 3.215 1.00 0.00 O ATOM 199 CB CYS A 15 4.412 1.035 1.795 1.00 0.00 C ATOM 200 SG CYS A 15 4.234 -0.762 2.036 1.00 0.00 S ATOM 0 H CYS A 15 3.897 3.363 2.376 1.00 0.00 H new ATOM 0 HA CYS A 15 4.938 1.217 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.422 1.471 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.962 1.212 0.871 1.00 0.00 H new ATOM 205 N LEU A 16 7.043 2.795 1.919 1.00 0.00 N ATOM 206 CA LEU A 16 8.450 2.982 1.598 1.00 0.00 C ATOM 207 C LEU A 16 9.262 3.272 2.855 1.00 0.00 C ATOM 208 O LEU A 16 10.463 2.985 2.913 1.00 0.00 O ATOM 209 CB LEU A 16 8.616 4.127 0.601 1.00 0.00 C ATOM 210 CG LEU A 16 8.879 3.701 -0.845 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.879 2.642 -1.278 1.00 0.00 C ATOM 212 CD2 LEU A 16 8.812 4.903 -1.775 1.00 0.00 C ATOM 0 H LEU A 16 6.422 3.486 1.498 1.00 0.00 H new ATOM 0 HA LEU A 16 8.820 2.059 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.715 4.740 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.440 4.759 0.932 1.00 0.00 H new ATOM 0 HG LEU A 16 9.881 3.275 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.081 2.351 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.969 1.770 -0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.869 3.045 -1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.001 4.582 -2.799 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.822 5.356 -1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.564 5.634 -1.479 1.00 0.00 H new ATOM 224 N SER A 17 8.594 3.824 3.859 1.00 0.00 N ATOM 225 CA SER A 17 9.241 4.164 5.117 1.00 0.00 C ATOM 226 C SER A 17 9.399 2.939 6.019 1.00 0.00 C ATOM 227 O SER A 17 10.229 2.938 6.924 1.00 0.00 O ATOM 228 CB SER A 17 8.436 5.242 5.847 1.00 0.00 C ATOM 229 OG SER A 17 8.018 6.265 4.957 1.00 0.00 O ATOM 0 H SER A 17 7.599 4.046 3.825 1.00 0.00 H new ATOM 0 HA SER A 17 10.236 4.543 4.885 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.564 4.790 6.320 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.042 5.675 6.643 1.00 0.00 H new ATOM 0 HG SER A 17 7.285 5.933 4.398 1.00 0.00 H new ATOM 235 N ILE A 18 8.625 1.883 5.766 1.00 0.00 N ATOM 236 CA ILE A 18 8.709 0.689 6.598 1.00 0.00 C ATOM 237 C ILE A 18 9.561 -0.392 5.940 1.00 0.00 C ATOM 238 O ILE A 18 9.310 -1.589 6.098 1.00 0.00 O ATOM 239 CB ILE A 18 7.319 0.123 6.979 1.00 0.00 C ATOM 240 CG1 ILE A 18 6.379 0.089 5.774 1.00 0.00 C ATOM 241 CG2 ILE A 18 6.706 0.947 8.107 1.00 0.00 C ATOM 242 CD1 ILE A 18 5.028 -0.529 6.069 1.00 0.00 C ATOM 0 H ILE A 18 7.946 1.832 5.006 1.00 0.00 H new ATOM 0 HA ILE A 18 9.194 1.001 7.523 1.00 0.00 H new ATOM 0 HB ILE A 18 7.457 -0.903 7.321 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.231 1.106 5.412 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.856 -0.470 4.969 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.729 0.539 8.366 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.358 0.910 8.980 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.593 1.981 7.782 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.418 -0.517 5.166 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.164 -1.558 6.402 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.529 0.043 6.852 1.00 0.00 H new ATOM 254 N GLY A 19 10.552 0.042 5.170 1.00 0.00 N ATOM 255 CA GLY A 19 11.459 -0.887 4.520 1.00 0.00 C ATOM 256 C GLY A 19 11.045 -1.249 3.109 1.00 0.00 C ATOM 257 O GLY A 19 11.895 -1.449 2.242 1.00 0.00 O ATOM 0 H GLY A 19 10.745 1.026 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.458 -0.451 4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.523 -1.797 5.116 1.00 0.00 H new ATOM 261 N ARG A 20 9.746 -1.311 2.872 1.00 0.00 N ATOM 262 CA ARG A 20 9.222 -1.675 1.556 1.00 0.00 C ATOM 263 C ARG A 20 9.666 -0.665 0.500 1.00 0.00 C ATOM 264 O ARG A 20 9.792 0.523 0.783 1.00 0.00 O ATOM 265 CB ARG A 20 7.695 -1.752 1.583 1.00 0.00 C ATOM 266 CG ARG A 20 7.105 -2.024 2.960 1.00 0.00 C ATOM 267 CD ARG A 20 7.366 -3.442 3.432 1.00 0.00 C ATOM 268 NE ARG A 20 6.263 -3.947 4.243 1.00 0.00 N ATOM 269 CZ ARG A 20 6.267 -4.006 5.573 1.00 0.00 C ATOM 270 NH1 ARG A 20 7.293 -3.520 6.268 1.00 0.00 N ATOM 271 NH2 ARG A 20 5.226 -4.524 6.208 1.00 0.00 N ATOM 0 H ARG A 20 9.030 -1.115 3.571 1.00 0.00 H new ATOM 0 HA ARG A 20 9.621 -2.656 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.289 -0.813 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.370 -2.537 0.900 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.527 -1.321 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.030 -1.845 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.513 -4.092 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.288 -3.469 4.012 1.00 0.00 H new ATOM 0 HE ARG A 20 5.430 -4.278 3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.084 -3.098 5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.288 -3.569 7.287 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.428 -4.875 5.678 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.222 -4.572 7.227 1.00 0.00 H new ATOM 285 N LYS A 21 9.942 -1.140 -0.708 1.00 0.00 N ATOM 286 CA LYS A 21 10.374 -0.254 -1.784 1.00 0.00 C ATOM 287 C LYS A 21 9.271 -0.043 -2.815 1.00 0.00 C ATOM 288 O LYS A 21 9.241 0.970 -3.510 1.00 0.00 O ATOM 289 CB LYS A 21 11.645 -0.791 -2.443 1.00 0.00 C ATOM 290 CG LYS A 21 12.867 -0.702 -1.540 1.00 0.00 C ATOM 291 CD LYS A 21 13.208 0.743 -1.199 1.00 0.00 C ATOM 292 CE LYS A 21 13.389 0.941 0.301 1.00 0.00 C ATOM 293 NZ LYS A 21 12.242 1.673 0.911 1.00 0.00 N ATOM 0 H LYS A 21 9.876 -2.124 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 21 10.597 0.718 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.487 -1.831 -2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.836 -0.233 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.683 -1.259 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.719 -1.171 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.122 1.033 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.415 1.399 -1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.497 -0.030 0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.311 1.493 0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.472 1.920 1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.057 2.542 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.396 1.068 0.894 1.00 0.00 H new ATOM 307 N PHE A 22 8.367 -1.002 -2.905 1.00 0.00 N ATOM 308 CA PHE A 22 7.248 -0.919 -3.839 1.00 0.00 C ATOM 309 C PHE A 22 6.018 -1.549 -3.209 1.00 0.00 C ATOM 310 O PHE A 22 6.141 -2.414 -2.340 1.00 0.00 O ATOM 311 CB PHE A 22 7.532 -1.636 -5.167 1.00 0.00 C ATOM 312 CG PHE A 22 8.979 -1.674 -5.577 1.00 0.00 C ATOM 313 CD1 PHE A 22 9.538 -0.628 -6.295 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.777 -2.761 -5.252 1.00 0.00 C ATOM 315 CE1 PHE A 22 10.865 -0.664 -6.678 1.00 0.00 C ATOM 316 CE2 PHE A 22 11.105 -2.801 -5.633 1.00 0.00 C ATOM 317 CZ PHE A 22 11.650 -1.751 -6.346 1.00 0.00 C ATOM 0 H PHE A 22 8.382 -1.852 -2.342 1.00 0.00 H new ATOM 0 HA PHE A 22 7.089 0.138 -4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.164 -2.660 -5.095 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.960 -1.147 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.929 0.225 -6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.356 -3.585 -4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.288 0.158 -7.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.716 -3.653 -5.373 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.688 -1.780 -6.643 1.00 0.00 H new ATOM 327 N GLY A 23 4.848 -1.126 -3.660 1.00 0.00 N ATOM 328 CA GLY A 23 3.608 -1.658 -3.137 1.00 0.00 C ATOM 329 C GLY A 23 2.410 -0.812 -3.515 1.00 0.00 C ATOM 330 O GLY A 23 2.561 0.350 -3.907 1.00 0.00 O ATOM 0 H GLY A 23 4.735 -0.418 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.465 -2.672 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.674 -1.724 -2.051 1.00 0.00 H new ATOM 334 N PHE A 24 1.226 -1.397 -3.406 1.00 0.00 N ATOM 335 CA PHE A 24 -0.024 -0.714 -3.729 1.00 0.00 C ATOM 336 C PHE A 24 -1.187 -1.435 -3.062 1.00 0.00 C ATOM 337 O PHE A 24 -0.994 -2.475 -2.442 1.00 0.00 O ATOM 338 CB PHE A 24 -0.244 -0.640 -5.248 1.00 0.00 C ATOM 339 CG PHE A 24 -0.232 -1.978 -5.940 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.959 -2.536 -6.381 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.412 -2.675 -6.153 1.00 0.00 C ATOM 342 CE1 PHE A 24 0.972 -3.761 -7.018 1.00 0.00 C ATOM 343 CE2 PHE A 24 -1.403 -3.901 -6.791 1.00 0.00 C ATOM 344 CZ PHE A 24 -0.210 -4.444 -7.223 1.00 0.00 C ATOM 0 H PHE A 24 1.102 -2.359 -3.091 1.00 0.00 H new ATOM 0 HA PHE A 24 0.035 0.307 -3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.199 -0.152 -5.442 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.531 -0.010 -5.686 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.887 -2.006 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.348 -2.255 -5.817 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.906 -4.185 -7.356 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.329 -4.434 -6.951 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.201 -5.402 -7.721 1.00 0.00 H new ATOM 354 N CYS A 25 -2.390 -0.896 -3.188 1.00 0.00 N ATOM 355 CA CYS A 25 -3.554 -1.514 -2.571 1.00 0.00 C ATOM 356 C CYS A 25 -4.070 -2.677 -3.410 1.00 0.00 C ATOM 357 O CYS A 25 -4.397 -2.517 -4.584 1.00 0.00 O ATOM 358 CB CYS A 25 -4.661 -0.480 -2.339 1.00 0.00 C ATOM 359 SG CYS A 25 -5.194 0.417 -3.834 1.00 0.00 S ATOM 0 H CYS A 25 -2.585 -0.040 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.247 -1.910 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.525 -0.984 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.314 0.244 -1.602 1.00 0.00 H new ATOM 364 N ALA A 26 -4.127 -3.846 -2.794 1.00 0.00 N ATOM 365 CA ALA A 26 -4.597 -5.043 -3.464 1.00 0.00 C ATOM 366 C ALA A 26 -5.758 -5.661 -2.696 1.00 0.00 C ATOM 367 O ALA A 26 -5.791 -5.621 -1.466 1.00 0.00 O ATOM 368 CB ALA A 26 -3.463 -6.046 -3.617 1.00 0.00 C ATOM 0 H ALA A 26 -3.851 -3.990 -1.823 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.950 -4.768 -4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.832 -6.939 -4.122 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.661 -5.601 -4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.082 -6.317 -2.632 1.00 0.00 H new ATOM 374 N GLY A 27 -6.715 -6.208 -3.428 1.00 0.00 N ATOM 375 CA GLY A 27 -7.865 -6.831 -2.806 1.00 0.00 C ATOM 376 C GLY A 27 -9.172 -6.269 -3.332 1.00 0.00 C ATOM 377 O GLY A 27 -9.298 -5.061 -3.499 1.00 0.00 O ATOM 0 H GLY A 27 -6.716 -6.232 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.835 -7.906 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.816 -6.685 -1.727 1.00 0.00 H new ATOM 381 N PRO A 28 -10.161 -7.129 -3.621 1.00 0.00 N ATOM 382 CA PRO A 28 -11.461 -6.682 -4.132 1.00 0.00 C ATOM 383 C PRO A 28 -12.280 -5.927 -3.080 1.00 0.00 C ATOM 384 O PRO A 28 -12.428 -4.709 -3.152 1.00 0.00 O ATOM 385 CB PRO A 28 -12.157 -7.987 -4.535 1.00 0.00 C ATOM 386 CG PRO A 28 -11.494 -9.053 -3.727 1.00 0.00 C ATOM 387 CD PRO A 28 -10.080 -8.595 -3.496 1.00 0.00 C ATOM 0 HA PRO A 28 -11.352 -5.975 -4.955 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.226 -7.943 -4.327 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.048 -8.178 -5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.013 -9.202 -2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.512 -10.007 -4.254 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.719 -8.893 -2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.396 -9.022 -4.230 1.00 0.00 H new ATOM 395 N LEU A 29 -12.799 -6.655 -2.097 1.00 0.00 N ATOM 396 CA LEU A 29 -13.605 -6.049 -1.041 1.00 0.00 C ATOM 397 C LEU A 29 -12.718 -5.434 0.036 1.00 0.00 C ATOM 398 O LEU A 29 -13.165 -4.605 0.832 1.00 0.00 O ATOM 399 CB LEU A 29 -14.536 -7.091 -0.411 1.00 0.00 C ATOM 400 CG LEU A 29 -15.645 -7.623 -1.324 1.00 0.00 C ATOM 401 CD1 LEU A 29 -15.170 -8.844 -2.098 1.00 0.00 C ATOM 402 CD2 LEU A 29 -16.886 -7.956 -0.512 1.00 0.00 C ATOM 0 H LEU A 29 -12.677 -7.664 -2.009 1.00 0.00 H new ATOM 0 HA LEU A 29 -14.206 -5.259 -1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.933 -7.934 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -14.997 -6.653 0.474 1.00 0.00 H new ATOM 0 HG LEU A 29 -15.899 -6.844 -2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -15.975 -9.204 -2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.310 -8.574 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.885 -9.630 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -17.665 -8.333 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -16.642 -8.716 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -17.242 -7.058 -0.007 1.00 0.00 H new ATOM 414 N ARG A 30 -11.459 -5.847 0.059 1.00 0.00 N ATOM 415 CA ARG A 30 -10.506 -5.345 1.038 1.00 0.00 C ATOM 416 C ARG A 30 -9.219 -4.910 0.354 1.00 0.00 C ATOM 417 O ARG A 30 -8.181 -5.554 0.502 1.00 0.00 O ATOM 418 CB ARG A 30 -10.203 -6.411 2.095 1.00 0.00 C ATOM 419 CG ARG A 30 -11.276 -6.542 3.168 1.00 0.00 C ATOM 420 CD ARG A 30 -11.392 -5.278 4.009 1.00 0.00 C ATOM 421 NE ARG A 30 -12.269 -4.281 3.389 1.00 0.00 N ATOM 422 CZ ARG A 30 -12.557 -3.098 3.927 1.00 0.00 C ATOM 423 NH1 ARG A 30 -12.024 -2.743 5.093 1.00 0.00 N ATOM 424 NH2 ARG A 30 -13.379 -2.267 3.292 1.00 0.00 N ATOM 0 H ARG A 30 -11.073 -6.531 -0.592 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.951 -4.482 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.079 -7.374 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.253 -6.174 2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.236 -6.755 2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.043 -7.388 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.776 -5.534 4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.401 -4.848 4.155 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.686 -4.508 2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.391 -3.378 5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.248 -1.835 5.501 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.786 -2.537 2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.602 -1.360 3.701 1.00 0.00 H new ATOM 438 N ALA A 31 -9.300 -3.825 -0.406 1.00 0.00 N ATOM 439 CA ALA A 31 -8.142 -3.294 -1.115 1.00 0.00 C ATOM 440 C ALA A 31 -7.167 -2.629 -0.149 1.00 0.00 C ATOM 441 O ALA A 31 -7.120 -1.400 -0.032 1.00 0.00 O ATOM 442 CB ALA A 31 -8.583 -2.310 -2.190 1.00 0.00 C ATOM 0 H ALA A 31 -10.159 -3.294 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.627 -4.126 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -7.707 -1.923 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.233 -2.817 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.125 -1.485 -1.728 1.00 0.00 H new ATOM 448 N THR A 32 -6.401 -3.448 0.543 1.00 0.00 N ATOM 449 CA THR A 32 -5.424 -2.969 1.501 1.00 0.00 C ATOM 450 C THR A 32 -4.056 -2.880 0.838 1.00 0.00 C ATOM 451 O THR A 32 -3.748 -3.662 -0.059 1.00 0.00 O ATOM 452 CB THR A 32 -5.361 -3.908 2.721 1.00 0.00 C ATOM 453 OG1 THR A 32 -6.675 -4.412 3.006 1.00 0.00 O ATOM 454 CG2 THR A 32 -4.817 -3.182 3.943 1.00 0.00 C ATOM 0 H THR A 32 -6.438 -4.464 0.458 1.00 0.00 H new ATOM 0 HA THR A 32 -5.722 -1.978 1.843 1.00 0.00 H new ATOM 0 HB THR A 32 -4.689 -4.733 2.486 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.635 -5.011 3.781 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.784 -3.868 4.789 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.812 -2.817 3.732 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.466 -2.340 4.185 1.00 0.00 H new ATOM 462 N CYS A 33 -3.245 -1.919 1.253 1.00 0.00 N ATOM 463 CA CYS A 33 -1.925 -1.756 0.665 1.00 0.00 C ATOM 464 C CYS A 33 -1.032 -2.941 0.980 1.00 0.00 C ATOM 465 O CYS A 33 -0.841 -3.311 2.135 1.00 0.00 O ATOM 466 CB CYS A 33 -1.261 -0.471 1.141 1.00 0.00 C ATOM 467 SG CYS A 33 -2.212 1.042 0.779 1.00 0.00 S ATOM 0 H CYS A 33 -3.474 -1.248 1.986 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.062 -1.698 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.099 -0.536 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.279 -0.389 0.676 1.00 0.00 H new ATOM 472 N THR A 34 -0.523 -3.535 -0.072 1.00 0.00 N ATOM 473 CA THR A 34 0.370 -4.670 0.021 1.00 0.00 C ATOM 474 C THR A 34 1.669 -4.339 -0.698 1.00 0.00 C ATOM 475 O THR A 34 1.656 -3.914 -1.860 1.00 0.00 O ATOM 476 CB THR A 34 -0.260 -5.928 -0.606 1.00 0.00 C ATOM 477 OG1 THR A 34 -1.676 -5.927 -0.378 1.00 0.00 O ATOM 478 CG2 THR A 34 0.350 -7.192 -0.020 1.00 0.00 C ATOM 0 H THR A 34 -0.718 -3.242 -1.029 1.00 0.00 H new ATOM 0 HA THR A 34 0.562 -4.877 1.074 1.00 0.00 H new ATOM 0 HB THR A 34 -0.060 -5.913 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.049 -6.796 -0.636 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.112 -8.066 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.422 -7.203 -0.216 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.178 -7.214 1.056 1.00 0.00 H new ATOM 486 N CYS A 35 2.781 -4.497 -0.007 1.00 0.00 N ATOM 487 CA CYS A 35 4.074 -4.200 -0.587 1.00 0.00 C ATOM 488 C CYS A 35 4.892 -5.473 -0.792 1.00 0.00 C ATOM 489 O CYS A 35 4.406 -6.574 -0.525 1.00 0.00 O ATOM 490 CB CYS A 35 4.818 -3.204 0.300 1.00 0.00 C ATOM 491 SG CYS A 35 4.210 -1.489 0.142 1.00 0.00 S ATOM 0 H CYS A 35 2.814 -4.829 0.957 1.00 0.00 H new ATOM 0 HA CYS A 35 3.923 -3.752 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.728 -3.518 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.879 -3.229 0.050 1.00 0.00 H new ATOM 496 N GLY A 36 6.125 -5.313 -1.278 1.00 0.00 N ATOM 497 CA GLY A 36 7.006 -6.451 -1.528 1.00 0.00 C ATOM 498 C GLY A 36 7.136 -7.389 -0.341 1.00 0.00 C ATOM 499 O GLY A 36 7.294 -8.596 -0.505 1.00 0.00 O ATOM 0 H GLY A 36 6.534 -4.407 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.629 -7.011 -2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.995 -6.082 -1.799 1.00 0.00 H new ATOM 503 N LYS A 37 7.093 -6.828 0.854 1.00 0.00 N ATOM 504 CA LYS A 37 7.189 -7.613 2.072 1.00 0.00 C ATOM 505 C LYS A 37 5.994 -7.318 2.962 1.00 0.00 C ATOM 506 O LYS A 37 6.142 -7.098 4.165 1.00 0.00 O ATOM 507 CB LYS A 37 8.498 -7.311 2.810 1.00 0.00 C ATOM 508 CG LYS A 37 9.719 -7.952 2.168 1.00 0.00 C ATOM 509 CD LYS A 37 9.590 -9.468 2.118 1.00 0.00 C ATOM 510 CE LYS A 37 10.772 -10.109 1.407 1.00 0.00 C ATOM 511 NZ LYS A 37 12.043 -9.923 2.161 1.00 0.00 N ATOM 0 H LYS A 37 6.992 -5.825 1.008 1.00 0.00 H new ATOM 0 HA LYS A 37 7.188 -8.672 1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.643 -6.231 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.414 -7.659 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.847 -7.563 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.612 -7.680 2.730 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.518 -9.861 3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.667 -9.738 1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.581 -11.174 1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.874 -9.677 0.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.800 -10.473 1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.301 -8.915 2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.917 -10.251 3.140 1.00 0.00 H new ATOM 525 N GLN A 38 4.816 -7.300 2.339 1.00 0.00 N ATOM 526 CA GLN A 38 3.563 -7.018 3.029 1.00 0.00 C ATOM 527 C GLN A 38 3.601 -5.603 3.595 1.00 0.00 C ATOM 528 O GLN A 38 3.200 -5.397 4.759 1.00 0.00 O ATOM 529 CB GLN A 38 3.296 -8.050 4.134 1.00 0.00 C ATOM 530 CG GLN A 38 1.838 -8.117 4.559 1.00 0.00 C ATOM 531 CD GLN A 38 1.668 -8.065 6.063 1.00 0.00 C ATOM 532 OE1 GLN A 38 1.492 -9.091 6.721 1.00 0.00 O ATOM 533 NE2 GLN A 38 1.749 -6.869 6.620 1.00 0.00 N ATOM 534 OXT GLN A 38 4.081 -4.703 2.872 1.00 0.00 O ATOM 0 H GLN A 38 4.706 -7.481 1.341 1.00 0.00 H new ATOM 0 HA GLN A 38 2.742 -7.090 2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.611 -9.034 3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.909 -7.808 5.002 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.293 -7.289 4.106 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.394 -9.037 4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.895 -6.044 6.038 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.665 -6.771 7.632 1.00 0.00 H new TER 543 GLN A 38