USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc=-0.00569 X(o=-0.0057,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.0588 (180deg=-0.408) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -6.770 -5.239 0.757 1.00 0.00 N ATOM 40 CA VAL A 4 -6.604 -4.517 2.005 1.00 0.00 C ATOM 41 C VAL A 4 -7.243 -3.134 1.890 1.00 0.00 C ATOM 42 O VAL A 4 -7.012 -2.407 0.920 1.00 0.00 O ATOM 43 CB VAL A 4 -5.112 -4.405 2.401 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.292 -3.768 1.299 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.947 -3.629 3.696 1.00 0.00 C ATOM 0 HA VAL A 4 -7.106 -5.075 2.795 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.742 -5.419 2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.250 -3.705 1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.364 -4.373 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.671 -2.766 1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.889 -3.566 3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.351 -2.624 3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.483 -4.139 4.497 1.00 0.00 H new ATOM 55 N GLU A 5 -8.061 -2.796 2.875 1.00 0.00 N ATOM 56 CA GLU A 5 -8.868 -1.584 2.836 1.00 0.00 C ATOM 57 C GLU A 5 -8.008 -0.339 3.023 1.00 0.00 C ATOM 58 O GLU A 5 -6.840 -0.431 3.412 1.00 0.00 O ATOM 59 CB GLU A 5 -9.951 -1.641 3.919 1.00 0.00 C ATOM 60 CG GLU A 5 -10.922 -2.800 3.762 1.00 0.00 C ATOM 61 CD GLU A 5 -11.903 -2.891 4.909 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.583 -3.547 5.919 1.00 0.00 O ATOM 63 OE2 GLU A 5 -13.002 -2.306 4.806 1.00 0.00 O ATOM 0 H GLU A 5 -8.185 -3.351 3.722 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.339 -1.524 1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.471 -1.712 4.895 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.512 -0.706 3.907 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.470 -2.687 2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.362 -3.732 3.692 1.00 0.00 H new ATOM 70 N ASN A 6 -8.591 0.821 2.743 1.00 0.00 N ATOM 71 CA ASN A 6 -7.871 2.083 2.847 1.00 0.00 C ATOM 72 C ASN A 6 -7.359 2.297 4.267 1.00 0.00 C ATOM 73 O ASN A 6 -8.056 2.018 5.247 1.00 0.00 O ATOM 74 CB ASN A 6 -8.747 3.263 2.395 1.00 0.00 C ATOM 75 CG ASN A 6 -9.910 3.551 3.327 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.979 2.954 3.204 1.00 0.00 O ATOM 77 ND2 ASN A 6 -9.724 4.485 4.247 1.00 0.00 N ATOM 0 H ASN A 6 -9.561 0.913 2.442 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.011 2.034 2.179 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.126 4.156 2.316 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.135 3.055 1.398 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.481 4.731 4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.823 4.958 4.318 1.00 0.00 H new ATOM 84 N GLY A 7 -6.124 2.764 4.361 1.00 0.00 N ATOM 85 CA GLY A 7 -5.484 2.936 5.646 1.00 0.00 C ATOM 86 C GLY A 7 -4.500 1.824 5.929 1.00 0.00 C ATOM 87 O GLY A 7 -3.689 1.917 6.849 1.00 0.00 O ATOM 0 H GLY A 7 -5.549 3.029 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.967 3.895 5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.241 2.962 6.430 1.00 0.00 H new ATOM 91 N GLY A 8 -4.580 0.764 5.131 1.00 0.00 N ATOM 92 CA GLY A 8 -3.661 -0.347 5.266 1.00 0.00 C ATOM 93 C GLY A 8 -2.253 0.016 4.846 1.00 0.00 C ATOM 94 O GLY A 8 -2.057 0.881 3.994 1.00 0.00 O ATOM 0 H GLY A 8 -5.271 0.656 4.388 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.653 -0.684 6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.014 -1.183 4.661 1.00 0.00 H new ATOM 98 N PHE A 9 -1.276 -0.634 5.456 1.00 0.00 N ATOM 99 CA PHE A 9 0.117 -0.407 5.125 1.00 0.00 C ATOM 100 C PHE A 9 0.587 -1.431 4.100 1.00 0.00 C ATOM 101 O PHE A 9 0.466 -2.640 4.316 1.00 0.00 O ATOM 102 CB PHE A 9 0.974 -0.494 6.392 1.00 0.00 C ATOM 103 CG PHE A 9 2.440 -0.225 6.171 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.308 -1.253 5.832 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.953 1.055 6.312 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.654 -1.010 5.634 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.299 1.304 6.116 1.00 0.00 C ATOM 108 CZ PHE A 9 5.150 0.271 5.777 1.00 0.00 C ATOM 0 H PHE A 9 -1.426 -1.328 6.188 1.00 0.00 H new ATOM 0 HA PHE A 9 0.222 0.589 4.695 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.593 0.218 7.124 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.861 -1.488 6.825 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.926 -2.257 5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.293 1.868 6.578 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.317 -1.820 5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.685 2.307 6.228 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.201 0.464 5.624 1.00 0.00 H new ATOM 118 N CYS A 10 1.115 -0.948 2.992 1.00 0.00 N ATOM 119 CA CYS A 10 1.653 -1.818 1.957 1.00 0.00 C ATOM 120 C CYS A 10 3.146 -1.574 1.797 1.00 0.00 C ATOM 121 O CYS A 10 3.599 -0.431 1.794 1.00 0.00 O ATOM 122 CB CYS A 10 0.929 -1.582 0.628 1.00 0.00 C ATOM 123 SG CYS A 10 0.714 0.181 0.202 1.00 0.00 S ATOM 0 H CYS A 10 1.184 0.048 2.782 1.00 0.00 H new ATOM 0 HA CYS A 10 1.495 -2.855 2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.487 -2.073 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.051 -2.057 0.671 1.00 0.00 H new ATOM 128 N PRO A 11 3.942 -2.646 1.713 1.00 0.00 N ATOM 129 CA PRO A 11 5.378 -2.538 1.459 1.00 0.00 C ATOM 130 C PRO A 11 5.658 -1.922 0.093 1.00 0.00 C ATOM 131 O PRO A 11 4.797 -1.926 -0.786 1.00 0.00 O ATOM 132 CB PRO A 11 5.873 -3.984 1.519 1.00 0.00 C ATOM 133 CG PRO A 11 4.658 -4.813 1.272 1.00 0.00 C ATOM 134 CD PRO A 11 3.515 -4.042 1.871 1.00 0.00 C ATOM 0 HA PRO A 11 5.878 -1.890 2.179 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.639 -4.171 0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.316 -4.211 2.489 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.505 -4.976 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.753 -5.796 1.734 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.578 -4.239 1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.358 -4.300 2.918 1.00 0.00 H new ATOM 142 N ASP A 12 6.871 -1.409 -0.059 1.00 0.00 N ATOM 143 CA ASP A 12 7.282 -0.649 -1.237 1.00 0.00 C ATOM 144 C ASP A 12 6.940 -1.368 -2.537 1.00 0.00 C ATOM 145 O ASP A 12 7.463 -2.449 -2.817 1.00 0.00 O ATOM 146 CB ASP A 12 8.784 -0.378 -1.168 1.00 0.00 C ATOM 147 CG ASP A 12 9.127 0.751 -0.217 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.914 0.595 1.006 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.598 1.806 -0.690 1.00 0.00 O ATOM 0 H ASP A 12 7.608 -1.509 0.639 1.00 0.00 H new ATOM 0 HA ASP A 12 6.731 0.291 -1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.299 -1.285 -0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.152 -0.134 -2.165 1.00 0.00 H new ATOM 154 N PRO A 13 6.056 -0.755 -3.352 1.00 0.00 N ATOM 155 CA PRO A 13 5.594 -1.326 -4.625 1.00 0.00 C ATOM 156 C PRO A 13 6.734 -1.697 -5.561 1.00 0.00 C ATOM 157 O PRO A 13 6.607 -2.604 -6.381 1.00 0.00 O ATOM 158 CB PRO A 13 4.754 -0.207 -5.242 1.00 0.00 C ATOM 159 CG PRO A 13 4.298 0.600 -4.083 1.00 0.00 C ATOM 160 CD PRO A 13 5.417 0.550 -3.082 1.00 0.00 C ATOM 0 HA PRO A 13 5.048 -2.256 -4.463 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.342 0.393 -5.937 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.910 -0.608 -5.803 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.086 1.627 -4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.378 0.194 -3.662 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.115 1.376 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.045 0.612 -2.059 1.00 0.00 H new ATOM 168 N GLU A 14 7.842 -0.982 -5.443 1.00 0.00 N ATOM 169 CA GLU A 14 9.017 -1.268 -6.250 1.00 0.00 C ATOM 170 C GLU A 14 9.548 -2.673 -5.964 1.00 0.00 C ATOM 171 O GLU A 14 9.998 -3.364 -6.873 1.00 0.00 O ATOM 172 CB GLU A 14 10.130 -0.238 -6.008 1.00 0.00 C ATOM 173 CG GLU A 14 9.774 1.197 -6.383 1.00 0.00 C ATOM 174 CD GLU A 14 8.856 1.863 -5.383 1.00 0.00 C ATOM 175 OE1 GLU A 14 9.346 2.281 -4.316 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.645 1.976 -5.659 1.00 0.00 O ATOM 0 H GLU A 14 7.952 -0.200 -4.797 1.00 0.00 H new ATOM 0 HA GLU A 14 8.711 -1.208 -7.294 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.405 -0.264 -4.954 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.011 -0.538 -6.575 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.690 1.781 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.298 1.202 -7.363 1.00 0.00 H new ATOM 183 N LYS A 15 9.489 -3.094 -4.704 1.00 0.00 N ATOM 184 CA LYS A 15 10.018 -4.400 -4.321 1.00 0.00 C ATOM 185 C LYS A 15 8.919 -5.462 -4.261 1.00 0.00 C ATOM 186 O LYS A 15 9.091 -6.569 -4.774 1.00 0.00 O ATOM 187 CB LYS A 15 10.733 -4.347 -2.957 1.00 0.00 C ATOM 188 CG LYS A 15 12.052 -3.571 -2.924 1.00 0.00 C ATOM 189 CD LYS A 15 11.836 -2.070 -2.990 1.00 0.00 C ATOM 190 CE LYS A 15 13.143 -1.309 -2.809 1.00 0.00 C ATOM 191 NZ LYS A 15 13.764 -1.569 -1.483 1.00 0.00 N ATOM 0 H LYS A 15 9.085 -2.556 -3.937 1.00 0.00 H new ATOM 0 HA LYS A 15 10.737 -4.673 -5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.054 -3.902 -2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.926 -5.369 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.594 -3.819 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.677 -3.884 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.391 -1.807 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.129 -1.769 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.840 -1.594 -3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.958 -0.240 -2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.462 -0.826 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.028 -1.568 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.238 -2.495 -1.497 1.00 0.00 H new ATOM 205 N MET A 16 7.792 -5.133 -3.637 1.00 0.00 N ATOM 206 CA MET A 16 6.753 -6.129 -3.380 1.00 0.00 C ATOM 207 C MET A 16 5.589 -6.018 -4.360 1.00 0.00 C ATOM 208 O MET A 16 4.771 -6.933 -4.470 1.00 0.00 O ATOM 209 CB MET A 16 6.230 -6.009 -1.942 1.00 0.00 C ATOM 210 CG MET A 16 7.273 -6.308 -0.872 1.00 0.00 C ATOM 211 SD MET A 16 8.449 -4.961 -0.637 1.00 0.00 S ATOM 212 CE MET A 16 9.491 -5.638 0.652 1.00 0.00 C ATOM 0 H MET A 16 7.574 -4.194 -3.302 1.00 0.00 H new ATOM 0 HA MET A 16 7.215 -7.106 -3.520 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.848 -5.000 -1.789 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.389 -6.691 -1.815 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.768 -6.511 0.073 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.816 -7.213 -1.145 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.269 -4.918 0.906 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.888 -5.848 1.535 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.952 -6.561 0.300 1.00 0.00 H new ATOM 222 N GLY A 17 5.519 -4.912 -5.080 1.00 0.00 N ATOM 223 CA GLY A 17 4.414 -4.697 -5.993 1.00 0.00 C ATOM 224 C GLY A 17 3.297 -3.886 -5.366 1.00 0.00 C ATOM 225 O GLY A 17 3.277 -3.670 -4.155 1.00 0.00 O ATOM 0 H GLY A 17 6.206 -4.158 -5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.776 -4.184 -6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.022 -5.661 -6.318 1.00 0.00 H new ATOM 229 N ASP A 18 2.372 -3.429 -6.197 1.00 0.00 N ATOM 230 CA ASP A 18 1.231 -2.649 -5.734 1.00 0.00 C ATOM 231 C ASP A 18 0.084 -3.576 -5.364 1.00 0.00 C ATOM 232 O ASP A 18 -0.537 -4.186 -6.238 1.00 0.00 O ATOM 233 CB ASP A 18 0.782 -1.669 -6.830 1.00 0.00 C ATOM 234 CG ASP A 18 -0.420 -0.820 -6.435 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.567 -1.275 -6.626 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.222 0.318 -5.960 1.00 0.00 O ATOM 0 H ASP A 18 2.389 -3.586 -7.205 1.00 0.00 H new ATOM 0 HA ASP A 18 1.526 -2.081 -4.852 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.614 -1.011 -7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.538 -2.232 -7.731 1.00 0.00 H new ATOM 241 N TRP A 19 -0.169 -3.717 -4.072 1.00 0.00 N ATOM 242 CA TRP A 19 -1.302 -4.491 -3.613 1.00 0.00 C ATOM 243 C TRP A 19 -2.061 -3.725 -2.540 1.00 0.00 C ATOM 244 O TRP A 19 -1.567 -3.489 -1.441 1.00 0.00 O ATOM 245 CB TRP A 19 -0.849 -5.864 -3.095 1.00 0.00 C ATOM 246 CG TRP A 19 0.036 -5.809 -1.884 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.344 -5.419 -1.837 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.327 -6.157 -0.540 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.811 -5.490 -0.553 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.806 -5.945 0.264 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.502 -6.622 0.063 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.801 -6.183 1.636 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.504 -6.858 1.423 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.359 -6.638 2.196 1.00 0.00 C ATOM 0 H TRP A 19 0.395 -3.306 -3.328 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.974 -4.659 -4.455 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.731 -6.459 -2.858 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.319 -6.383 -3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.925 -5.101 -2.690 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.754 -5.244 -0.251 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.391 -6.793 -0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.683 -6.014 2.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.404 -7.218 1.898 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.393 -6.832 3.258 1.00 0.00 H new ATOM 265 N CYS A 20 -3.261 -3.325 -2.897 1.00 0.00 N ATOM 266 CA CYS A 20 -4.173 -2.643 -2.003 1.00 0.00 C ATOM 267 C CYS A 20 -5.570 -2.781 -2.563 1.00 0.00 C ATOM 268 O CYS A 20 -5.738 -3.248 -3.690 1.00 0.00 O ATOM 269 CB CYS A 20 -3.829 -1.154 -1.919 1.00 0.00 C ATOM 270 SG CYS A 20 -2.324 -0.748 -0.970 1.00 0.00 S ATOM 0 H CYS A 20 -3.638 -3.467 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.099 -3.081 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.714 -0.768 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.673 -0.629 -1.471 1.00 0.00 H new ATOM 275 N CYS A 21 -6.577 -2.391 -1.806 1.00 0.00 N ATOM 276 CA CYS A 21 -7.847 -2.107 -2.423 1.00 0.00 C ATOM 277 C CYS A 21 -7.779 -0.663 -2.886 1.00 0.00 C ATOM 278 O CYS A 21 -7.856 0.269 -2.085 1.00 0.00 O ATOM 279 CB CYS A 21 -9.008 -2.327 -1.454 1.00 0.00 C ATOM 280 SG CYS A 21 -10.469 -3.106 -2.217 1.00 0.00 S ATOM 0 H CYS A 21 -6.540 -2.268 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.031 -2.781 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.666 -2.950 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.301 -1.367 -1.029 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.399 -3.255 -1.321 1.00 0.00 H new ATOM 285 N GLY A 22 -7.617 -0.495 -4.180 1.00 0.00 N ATOM 286 CA GLY A 22 -7.351 0.811 -4.737 1.00 0.00 C ATOM 287 C GLY A 22 -5.911 0.927 -5.201 1.00 0.00 C ATOM 288 O GLY A 22 -5.494 0.239 -6.138 1.00 0.00 O ATOM 0 H GLY A 22 -7.665 -1.248 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.022 0.995 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.558 1.577 -3.990 1.00 0.00 H new ATOM 292 N ARG A 23 -5.137 1.770 -4.533 1.00 0.00 N ATOM 293 CA ARG A 23 -3.734 1.976 -4.889 1.00 0.00 C ATOM 294 C ARG A 23 -2.843 1.936 -3.656 1.00 0.00 C ATOM 295 O ARG A 23 -3.288 2.256 -2.552 1.00 0.00 O ATOM 296 CB ARG A 23 -3.555 3.324 -5.589 1.00 0.00 C ATOM 297 CG ARG A 23 -4.130 3.377 -6.993 1.00 0.00 C ATOM 298 CD ARG A 23 -3.906 4.738 -7.633 1.00 0.00 C ATOM 299 NE ARG A 23 -2.486 5.085 -7.698 1.00 0.00 N ATOM 300 CZ ARG A 23 -2.025 6.325 -7.862 1.00 0.00 C ATOM 301 NH1 ARG A 23 -2.871 7.345 -7.962 1.00 0.00 N ATOM 302 NH2 ARG A 23 -0.718 6.548 -7.920 1.00 0.00 N ATOM 0 H ARG A 23 -5.455 2.325 -3.739 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.444 1.169 -5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.027 4.100 -4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.492 3.559 -5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.667 2.604 -7.607 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.198 3.160 -6.959 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.326 4.739 -8.639 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.440 5.499 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.806 4.330 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.876 7.180 -7.913 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.515 8.293 -8.087 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.064 5.770 -7.839 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.368 7.498 -8.046 1.00 0.00 H new ATOM 316 N CYS A 24 -1.587 1.543 -3.850 1.00 0.00 N ATOM 317 CA CYS A 24 -0.593 1.614 -2.790 1.00 0.00 C ATOM 318 C CYS A 24 0.227 2.885 -2.968 1.00 0.00 C ATOM 319 O CYS A 24 1.015 3.013 -3.908 1.00 0.00 O ATOM 320 CB CYS A 24 0.313 0.374 -2.818 1.00 0.00 C ATOM 321 SG CYS A 24 1.660 0.386 -1.583 1.00 0.00 S ATOM 0 H CYS A 24 -1.236 1.172 -4.733 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.092 1.638 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.301 -0.512 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.750 0.283 -3.812 1.00 0.00 H new ATOM 326 N ILE A 25 0.017 3.823 -2.062 1.00 0.00 N ATOM 327 CA ILE A 25 0.600 5.149 -2.155 1.00 0.00 C ATOM 328 C ILE A 25 1.296 5.514 -0.844 1.00 0.00 C ATOM 329 O ILE A 25 0.641 5.627 0.189 1.00 0.00 O ATOM 330 CB ILE A 25 -0.496 6.197 -2.458 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.221 5.862 -3.764 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.089 7.596 -2.517 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.324 6.837 -4.116 1.00 0.00 C ATOM 0 H ILE A 25 -0.566 3.685 -1.237 1.00 0.00 H new ATOM 0 HA ILE A 25 1.330 5.146 -2.964 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.221 6.167 -1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.495 5.840 -4.577 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.644 4.861 -3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.703 8.313 -2.732 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.549 7.839 -1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.843 7.642 -3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.791 6.535 -5.053 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.072 6.842 -3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.904 7.837 -4.226 1.00 0.00 H new ATOM 345 N ARG A 26 2.618 5.692 -0.894 1.00 0.00 N ATOM 346 CA ARG A 26 3.415 6.016 0.298 1.00 0.00 C ATOM 347 C ARG A 26 3.299 4.909 1.341 1.00 0.00 C ATOM 348 O ARG A 26 3.192 5.183 2.538 1.00 0.00 O ATOM 349 CB ARG A 26 2.963 7.334 0.930 1.00 0.00 C ATOM 350 CG ARG A 26 2.960 8.520 -0.011 1.00 0.00 C ATOM 351 CD ARG A 26 2.275 9.712 0.639 1.00 0.00 C ATOM 352 NE ARG A 26 0.971 9.343 1.197 1.00 0.00 N ATOM 353 CZ ARG A 26 0.329 10.048 2.126 1.00 0.00 C ATOM 354 NH1 ARG A 26 0.820 11.207 2.552 1.00 0.00 N ATOM 355 NH2 ARG A 26 -0.817 9.601 2.626 1.00 0.00 N ATOM 0 H ARG A 26 3.165 5.617 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 26 4.451 6.112 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.958 7.203 1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.615 7.559 1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.984 8.782 -0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.446 8.257 -0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.910 10.112 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.146 10.505 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 26 0.527 8.492 0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.695 11.563 2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.322 11.741 3.264 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.206 8.717 2.298 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.308 10.142 3.338 1.00 0.00 H new ATOM 369 N ASN A 27 3.314 3.662 0.876 1.00 0.00 N ATOM 370 CA ASN A 27 3.148 2.495 1.745 1.00 0.00 C ATOM 371 C ASN A 27 1.795 2.531 2.450 1.00 0.00 C ATOM 372 O ASN A 27 1.640 2.026 3.564 1.00 0.00 O ATOM 373 CB ASN A 27 4.271 2.406 2.785 1.00 0.00 C ATOM 374 CG ASN A 27 5.648 2.278 2.162 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.356 3.269 1.981 1.00 0.00 O ATOM 376 ND2 ASN A 27 6.023 1.062 1.803 1.00 0.00 N ATOM 0 H ASN A 27 3.441 3.430 -0.109 1.00 0.00 H new ATOM 0 HA ASN A 27 3.195 1.610 1.110 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.245 3.294 3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.091 1.549 3.434 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.929 0.918 1.358 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.406 0.267 1.971 1.00 0.00 H new ATOM 383 N GLU A 28 0.827 3.139 1.795 1.00 0.00 N ATOM 384 CA GLU A 28 -0.514 3.269 2.332 1.00 0.00 C ATOM 385 C GLU A 28 -1.523 2.874 1.265 1.00 0.00 C ATOM 386 O GLU A 28 -1.312 3.126 0.084 1.00 0.00 O ATOM 387 CB GLU A 28 -0.742 4.717 2.794 1.00 0.00 C ATOM 388 CG GLU A 28 -2.172 5.047 3.193 1.00 0.00 C ATOM 389 CD GLU A 28 -2.334 6.504 3.570 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.375 7.360 2.658 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.408 6.805 4.784 1.00 0.00 O ATOM 0 H GLU A 28 0.947 3.558 0.873 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.639 2.609 3.191 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.088 4.919 3.642 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.440 5.390 1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.843 4.810 2.367 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.468 4.420 4.034 1.00 0.00 H new ATOM 398 N CYS A 29 -2.615 2.272 1.677 1.00 0.00 N ATOM 399 CA CYS A 29 -3.630 1.835 0.741 1.00 0.00 C ATOM 400 C CYS A 29 -4.775 2.822 0.722 1.00 0.00 C ATOM 401 O CYS A 29 -5.364 3.122 1.755 1.00 0.00 O ATOM 402 CB CYS A 29 -4.138 0.450 1.135 1.00 0.00 C ATOM 403 SG CYS A 29 -2.887 -0.857 0.978 1.00 0.00 S ATOM 0 H CYS A 29 -2.825 2.073 2.655 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.195 1.782 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.491 0.482 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.996 0.196 0.512 1.00 0.00 H new ATOM 408 N ARG A 30 -5.062 3.352 -0.455 1.00 0.00 N ATOM 409 CA ARG A 30 -6.117 4.335 -0.606 1.00 0.00 C ATOM 410 C ARG A 30 -7.092 3.886 -1.680 1.00 0.00 C ATOM 411 O ARG A 30 -6.686 3.326 -2.701 1.00 0.00 O ATOM 412 CB ARG A 30 -5.526 5.704 -0.955 1.00 0.00 C ATOM 413 CG ARG A 30 -4.416 6.143 -0.012 1.00 0.00 C ATOM 414 CD ARG A 30 -4.029 7.598 -0.228 1.00 0.00 C ATOM 415 NE ARG A 30 -5.146 8.498 0.048 1.00 0.00 N ATOM 416 CZ ARG A 30 -5.291 9.183 1.180 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.420 9.039 2.170 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.326 9.999 1.328 1.00 0.00 N ATOM 0 H ARG A 30 -4.577 3.116 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.653 4.426 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.137 5.674 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.321 6.449 -0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.740 6.003 1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.542 5.509 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.189 7.851 0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.694 7.737 -1.256 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.860 8.608 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.632 8.400 2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.538 9.568 3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.007 10.100 0.576 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.441 10.526 2.194 1.00 0.00 H new