USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 ILE N :NH3+ 138:sc= -0.153 (180deg=-0.227) USER MOD Single : A 2 ASN : amide:sc= 0.345 K(o=0.35,f=-3.6!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 53:sc= 1.23 USER MOD Single : A 9 GLN : amide:sc=-0.00276 X(o=-0.0028,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 162:sc= -0.729 (180deg=-0.739) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0371 K(o=-0.037,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= 0.752 (180deg=0.325) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.364 0.453 0.501 1.00 72.43 N ATOM 2 CA ILE A 1 2.054 0.443 -0.783 1.00 71.01 C ATOM 3 C ILE A 1 3.479 -0.079 -0.637 1.00 61.52 C ATOM 4 O ILE A 1 4.172 0.240 0.328 1.00 62.13 O ATOM 5 CB ILE A 1 2.096 1.849 -1.410 1.00 43.10 C ATOM 6 CG1 ILE A 1 2.623 2.867 -0.397 1.00 12.43 C ATOM 7 CG2 ILE A 1 0.714 2.251 -1.904 1.00 24.33 C ATOM 8 CD1 ILE A 1 3.294 4.063 -1.035 1.00 3.21 C ATOM 0 H1 ILE A 1 0.815 1.332 0.593 1.00 72.43 H new ATOM 0 H2 ILE A 1 0.722 -0.363 0.557 1.00 72.43 H new ATOM 0 H3 ILE A 1 2.062 0.398 1.270 1.00 72.43 H new ATOM 0 HA ILE A 1 1.492 -0.222 -1.439 1.00 71.01 H new ATOM 0 HB ILE A 1 2.773 1.830 -2.264 1.00 43.10 H new ATOM 0 HG12 ILE A 1 1.795 3.213 0.223 1.00 12.43 H new ATOM 0 HG13 ILE A 1 3.333 2.373 0.266 1.00 12.43 H new ATOM 0 HG21 ILE A 1 0.761 3.247 -2.344 1.00 24.33 H new ATOM 0 HG22 ILE A 1 0.374 1.538 -2.655 1.00 24.33 H new ATOM 0 HG23 ILE A 1 0.016 2.257 -1.067 1.00 24.33 H new ATOM 0 HD11 ILE A 1 3.643 4.742 -0.257 1.00 3.21 H new ATOM 0 HD12 ILE A 1 4.142 3.729 -1.632 1.00 3.21 H new ATOM 0 HD13 ILE A 1 2.581 4.581 -1.676 1.00 3.21 H new ATOM 20 N ASN A 2 3.911 -0.884 -1.603 1.00 54.45 N ATOM 21 CA ASN A 2 5.254 -1.450 -1.584 1.00 4.25 C ATOM 22 C ASN A 2 6.299 -0.383 -1.897 1.00 10.23 C ATOM 23 O ASN A 2 6.476 0.008 -3.051 1.00 1.35 O ATOM 24 CB ASN A 2 5.362 -2.596 -2.591 1.00 23.31 C ATOM 25 CG ASN A 2 4.840 -2.212 -3.962 1.00 65.20 C ATOM 26 OD1 ASN A 2 3.648 -1.960 -4.136 1.00 61.14 O ATOM 27 ND2 ASN A 2 5.734 -2.166 -4.943 1.00 71.44 N ATOM 0 H ASN A 2 3.349 -1.159 -2.409 1.00 54.45 H new ATOM 0 HA ASN A 2 5.444 -1.836 -0.583 1.00 4.25 H new ATOM 0 HB2 ASN A 2 6.404 -2.905 -2.675 1.00 23.31 H new ATOM 0 HB3 ASN A 2 4.804 -3.456 -2.220 1.00 23.31 H new ATOM 0 HD21 ASN A 2 5.442 -1.914 -5.887 1.00 71.44 H new ATOM 0 HD22 ASN A 2 6.712 -2.383 -4.752 1.00 71.44 H new ATOM 34 N VAL A 3 6.989 0.084 -0.861 1.00 1.10 N ATOM 35 CA VAL A 3 8.018 1.105 -1.025 1.00 75.51 C ATOM 36 C VAL A 3 9.319 0.687 -0.349 1.00 73.02 C ATOM 37 O VAL A 3 9.308 0.051 0.705 1.00 72.42 O ATOM 38 CB VAL A 3 7.563 2.458 -0.447 1.00 32.21 C ATOM 39 CG1 VAL A 3 8.662 3.498 -0.595 1.00 42.51 C ATOM 40 CG2 VAL A 3 6.282 2.923 -1.124 1.00 64.30 C ATOM 0 H VAL A 3 6.854 -0.228 0.101 1.00 1.10 H new ATOM 0 HA VAL A 3 8.188 1.215 -2.096 1.00 75.51 H new ATOM 0 HB VAL A 3 7.359 2.329 0.616 1.00 32.21 H new ATOM 0 HG11 VAL A 3 8.323 4.448 -0.181 1.00 42.51 H new ATOM 0 HG12 VAL A 3 9.552 3.166 -0.060 1.00 42.51 H new ATOM 0 HG13 VAL A 3 8.901 3.627 -1.651 1.00 42.51 H new ATOM 0 HG21 VAL A 3 5.975 3.881 -0.703 1.00 64.30 H new ATOM 0 HG22 VAL A 3 6.456 3.036 -2.194 1.00 64.30 H new ATOM 0 HG23 VAL A 3 5.496 2.186 -0.960 1.00 64.30 H new ATOM 50 N LYS A 4 10.440 1.050 -0.962 1.00 63.33 N ATOM 51 CA LYS A 4 11.752 0.715 -0.420 1.00 52.12 C ATOM 52 C LYS A 4 11.889 1.210 1.016 1.00 44.40 C ATOM 53 O LYS A 4 10.998 1.878 1.541 1.00 30.14 O ATOM 54 CB LYS A 4 12.856 1.323 -1.289 1.00 14.25 C ATOM 55 CG LYS A 4 12.859 0.807 -2.717 1.00 43.31 C ATOM 56 CD LYS A 4 13.497 1.805 -3.669 1.00 3.32 C ATOM 57 CE LYS A 4 12.492 2.843 -4.144 1.00 42.12 C ATOM 58 NZ LYS A 4 13.161 4.019 -4.766 1.00 4.32 N ATOM 0 H LYS A 4 10.467 1.577 -1.835 1.00 63.33 H new ATOM 0 HA LYS A 4 11.853 -0.370 -0.423 1.00 52.12 H new ATOM 0 HB2 LYS A 4 12.740 2.407 -1.303 1.00 14.25 H new ATOM 0 HB3 LYS A 4 13.823 1.112 -0.833 1.00 14.25 H new ATOM 0 HG2 LYS A 4 13.401 -0.138 -2.762 1.00 43.31 H new ATOM 0 HG3 LYS A 4 11.836 0.604 -3.034 1.00 43.31 H new ATOM 0 HD2 LYS A 4 14.329 2.303 -3.171 1.00 3.32 H new ATOM 0 HD3 LYS A 4 13.910 1.277 -4.528 1.00 3.32 H new ATOM 0 HE2 LYS A 4 11.813 2.388 -4.865 1.00 42.12 H new ATOM 0 HE3 LYS A 4 11.886 3.174 -3.301 1.00 42.12 H new ATOM 0 HZ1 LYS A 4 12.442 4.703 -5.077 1.00 4.32 H new ATOM 0 HZ2 LYS A 4 13.790 4.469 -4.070 1.00 4.32 H new ATOM 0 HZ3 LYS A 4 13.719 3.707 -5.586 1.00 4.32 H new ATOM 72 N CYS A 5 13.012 0.881 1.646 1.00 61.43 N ATOM 73 CA CYS A 5 13.267 1.292 3.021 1.00 45.43 C ATOM 74 C CYS A 5 14.545 2.123 3.112 1.00 74.34 C ATOM 75 O CYS A 5 15.509 1.879 2.386 1.00 55.32 O ATOM 76 CB CYS A 5 13.377 0.067 3.930 1.00 11.02 C ATOM 77 SG CYS A 5 12.719 0.326 5.609 1.00 74.11 S ATOM 0 H CYS A 5 13.760 0.330 1.225 1.00 61.43 H new ATOM 0 HA CYS A 5 12.430 1.907 3.351 1.00 45.43 H new ATOM 0 HB2 CYS A 5 12.845 -0.765 3.467 1.00 11.02 H new ATOM 0 HB3 CYS A 5 14.425 -0.225 4.003 1.00 11.02 H new ATOM 82 N SER A 6 14.543 3.104 4.008 1.00 24.24 N ATOM 83 CA SER A 6 15.700 3.973 4.192 1.00 30.43 C ATOM 84 C SER A 6 15.513 4.875 5.408 1.00 4.40 C ATOM 85 O SER A 6 14.397 5.056 5.897 1.00 62.42 O ATOM 86 CB SER A 6 15.929 4.823 2.942 1.00 45.34 C ATOM 87 OG SER A 6 16.814 4.179 2.042 1.00 64.22 O ATOM 0 H SER A 6 13.754 3.317 4.618 1.00 24.24 H new ATOM 0 HA SER A 6 16.574 3.344 4.359 1.00 30.43 H new ATOM 0 HB2 SER A 6 14.976 5.012 2.447 1.00 45.34 H new ATOM 0 HB3 SER A 6 16.338 5.792 3.227 1.00 45.34 H new ATOM 0 HG SER A 6 16.491 3.272 1.858 1.00 64.22 H new ATOM 93 N LEU A 7 16.614 5.441 5.892 1.00 70.44 N ATOM 94 CA LEU A 7 16.574 6.326 7.051 1.00 73.53 C ATOM 95 C LEU A 7 15.590 7.470 6.828 1.00 45.21 C ATOM 96 O LEU A 7 15.234 7.804 5.698 1.00 43.23 O ATOM 97 CB LEU A 7 17.968 6.885 7.339 1.00 61.42 C ATOM 98 CG LEU A 7 18.897 5.985 8.155 1.00 74.41 C ATOM 99 CD1 LEU A 7 20.294 6.581 8.224 1.00 53.44 C ATOM 100 CD2 LEU A 7 18.337 5.770 9.554 1.00 61.43 C ATOM 0 H LEU A 7 17.545 5.303 5.499 1.00 70.44 H new ATOM 0 HA LEU A 7 16.238 5.745 7.910 1.00 73.53 H new ATOM 0 HB2 LEU A 7 18.452 7.106 6.388 1.00 61.42 H new ATOM 0 HB3 LEU A 7 17.856 7.832 7.867 1.00 61.42 H new ATOM 0 HG LEU A 7 18.962 5.017 7.658 1.00 74.41 H new ATOM 0 HD11 LEU A 7 20.940 5.926 8.809 1.00 53.44 H new ATOM 0 HD12 LEU A 7 20.696 6.682 7.216 1.00 53.44 H new ATOM 0 HD13 LEU A 7 20.248 7.562 8.697 1.00 53.44 H new ATOM 0 HD21 LEU A 7 19.011 5.127 10.121 1.00 61.43 H new ATOM 0 HD22 LEU A 7 18.242 6.731 10.059 1.00 61.43 H new ATOM 0 HD23 LEU A 7 17.357 5.297 9.485 1.00 61.43 H new ATOM 112 N PRO A 8 15.142 8.088 7.931 1.00 51.34 N ATOM 113 CA PRO A 8 14.196 9.207 7.882 1.00 50.15 C ATOM 114 C PRO A 8 14.824 10.473 7.309 1.00 64.11 C ATOM 115 O PRO A 8 14.121 11.410 6.934 1.00 52.40 O ATOM 116 CB PRO A 8 13.817 9.415 9.350 1.00 53.52 C ATOM 117 CG PRO A 8 14.977 8.886 10.120 1.00 70.14 C ATOM 118 CD PRO A 8 15.524 7.743 9.310 1.00 21.01 C ATOM 0 HA PRO A 8 13.346 8.994 7.234 1.00 50.15 H new ATOM 0 HB2 PRO A 8 13.644 10.469 9.569 1.00 53.52 H new ATOM 0 HB3 PRO A 8 12.899 8.883 9.601 1.00 53.52 H new ATOM 0 HG2 PRO A 8 15.733 9.658 10.267 1.00 70.14 H new ATOM 0 HG3 PRO A 8 14.668 8.550 11.110 1.00 70.14 H new ATOM 0 HD2 PRO A 8 16.605 7.656 9.417 1.00 21.01 H new ATOM 0 HD3 PRO A 8 15.095 6.790 9.619 1.00 21.01 H new ATOM 126 N GLN A 9 16.152 10.492 7.244 1.00 32.02 N ATOM 127 CA GLN A 9 16.874 11.644 6.717 1.00 30.20 C ATOM 128 C GLN A 9 16.790 11.689 5.195 1.00 73.01 C ATOM 129 O GLN A 9 16.916 12.753 4.589 1.00 72.40 O ATOM 130 CB GLN A 9 18.338 11.600 7.158 1.00 61.34 C ATOM 131 CG GLN A 9 19.107 10.415 6.596 1.00 61.14 C ATOM 132 CD GLN A 9 20.576 10.443 6.968 1.00 44.23 C ATOM 133 OE1 GLN A 9 21.449 10.433 6.099 1.00 40.10 O ATOM 134 NE2 GLN A 9 20.858 10.479 8.265 1.00 43.12 N ATOM 0 H GLN A 9 16.749 9.723 7.549 1.00 32.02 H new ATOM 0 HA GLN A 9 16.409 12.546 7.115 1.00 30.20 H new ATOM 0 HB2 GLN A 9 18.830 12.522 6.848 1.00 61.34 H new ATOM 0 HB3 GLN A 9 18.380 11.567 8.247 1.00 61.34 H new ATOM 0 HG2 GLN A 9 18.661 9.490 6.963 1.00 61.14 H new ATOM 0 HG3 GLN A 9 19.011 10.407 5.510 1.00 61.14 H new ATOM 0 HE21 GLN A 9 20.103 10.486 8.951 1.00 43.12 H new ATOM 0 HE22 GLN A 9 21.829 10.500 8.575 1.00 43.12 H new ATOM 143 N GLN A 10 16.576 10.528 4.584 1.00 24.12 N ATOM 144 CA GLN A 10 16.477 10.436 3.132 1.00 34.04 C ATOM 145 C GLN A 10 15.101 9.930 2.712 1.00 15.23 C ATOM 146 O GLN A 10 14.939 9.366 1.630 1.00 73.40 O ATOM 147 CB GLN A 10 17.563 9.510 2.583 1.00 21.21 C ATOM 148 CG GLN A 10 18.909 10.193 2.399 1.00 74.32 C ATOM 149 CD GLN A 10 19.688 9.638 1.223 1.00 4.00 C ATOM 150 OE1 GLN A 10 20.473 8.701 1.370 1.00 22.35 O ATOM 151 NE2 GLN A 10 19.476 10.215 0.046 1.00 10.32 N ATOM 0 H GLN A 10 16.468 9.639 5.072 1.00 24.12 H new ATOM 0 HA GLN A 10 16.619 11.435 2.719 1.00 34.04 H new ATOM 0 HB2 GLN A 10 17.684 8.664 3.260 1.00 21.21 H new ATOM 0 HB3 GLN A 10 17.235 9.107 1.625 1.00 21.21 H new ATOM 0 HG2 GLN A 10 18.753 11.262 2.255 1.00 74.32 H new ATOM 0 HG3 GLN A 10 19.499 10.077 3.308 1.00 74.32 H new ATOM 0 HE21 GLN A 10 18.816 10.989 -0.031 1.00 10.32 H new ATOM 0 HE22 GLN A 10 19.973 9.884 -0.781 1.00 10.32 H new ATOM 160 N CYS A 11 14.111 10.136 3.575 1.00 22.23 N ATOM 161 CA CYS A 11 12.748 9.700 3.295 1.00 5.30 C ATOM 162 C CYS A 11 11.823 10.898 3.104 1.00 11.53 C ATOM 163 O CYS A 11 10.600 10.762 3.136 1.00 75.24 O ATOM 164 CB CYS A 11 12.229 8.817 4.431 1.00 23.30 C ATOM 165 SG CYS A 11 11.122 7.477 3.885 1.00 44.15 S ATOM 0 H CYS A 11 14.228 10.602 4.475 1.00 22.23 H new ATOM 0 HA CYS A 11 12.760 9.121 2.371 1.00 5.30 H new ATOM 0 HB2 CYS A 11 13.079 8.381 4.955 1.00 23.30 H new ATOM 0 HB3 CYS A 11 11.699 9.442 5.149 1.00 23.30 H new ATOM 170 N ILE A 12 12.416 12.071 2.907 1.00 55.25 N ATOM 171 CA ILE A 12 11.645 13.292 2.709 1.00 13.44 C ATOM 172 C ILE A 12 10.925 13.277 1.365 1.00 44.51 C ATOM 173 O ILE A 12 9.801 13.764 1.244 1.00 40.40 O ATOM 174 CB ILE A 12 12.541 14.542 2.785 1.00 2.43 C ATOM 175 CG1 ILE A 12 13.058 14.740 4.212 1.00 43.13 C ATOM 176 CG2 ILE A 12 11.776 15.772 2.318 1.00 25.12 C ATOM 177 CD1 ILE A 12 14.225 13.843 4.561 1.00 32.24 C ATOM 0 H ILE A 12 13.427 12.201 2.880 1.00 55.25 H new ATOM 0 HA ILE A 12 10.909 13.333 3.512 1.00 13.44 H new ATOM 0 HB ILE A 12 13.396 14.398 2.125 1.00 2.43 H new ATOM 0 HG12 ILE A 12 13.358 15.780 4.340 1.00 43.13 H new ATOM 0 HG13 ILE A 12 12.245 14.554 4.914 1.00 43.13 H new ATOM 0 HG21 ILE A 12 12.423 16.647 2.378 1.00 25.12 H new ATOM 0 HG22 ILE A 12 11.452 15.630 1.287 1.00 25.12 H new ATOM 0 HG23 ILE A 12 10.904 15.921 2.955 1.00 25.12 H new ATOM 0 HD11 ILE A 12 14.539 14.037 5.586 1.00 32.24 H new ATOM 0 HD12 ILE A 12 13.923 12.800 4.465 1.00 32.24 H new ATOM 0 HD13 ILE A 12 15.054 14.045 3.883 1.00 32.24 H new ATOM 189 N LYS A 13 11.581 12.714 0.356 1.00 74.52 N ATOM 190 CA LYS A 13 11.004 12.631 -0.981 1.00 12.03 C ATOM 191 C LYS A 13 9.656 11.918 -0.948 1.00 55.45 C ATOM 192 O LYS A 13 8.623 12.474 -1.324 1.00 2.50 O ATOM 193 CB LYS A 13 11.958 11.897 -1.926 1.00 11.31 C ATOM 194 CG LYS A 13 12.587 12.798 -2.975 1.00 22.14 C ATOM 195 CD LYS A 13 11.582 13.199 -4.041 1.00 12.20 C ATOM 196 CE LYS A 13 12.266 13.838 -5.240 1.00 71.41 C ATOM 197 NZ LYS A 13 12.696 12.821 -6.239 1.00 60.15 N ATOM 0 H LYS A 13 12.513 12.308 0.439 1.00 74.52 H new ATOM 0 HA LYS A 13 10.850 13.646 -1.347 1.00 12.03 H new ATOM 0 HB2 LYS A 13 12.749 11.429 -1.339 1.00 11.31 H new ATOM 0 HB3 LYS A 13 11.415 11.095 -2.426 1.00 11.31 H new ATOM 0 HG2 LYS A 13 12.987 13.692 -2.496 1.00 22.14 H new ATOM 0 HG3 LYS A 13 13.427 12.284 -3.441 1.00 22.14 H new ATOM 0 HD2 LYS A 13 11.024 12.321 -4.365 1.00 12.20 H new ATOM 0 HD3 LYS A 13 10.860 13.897 -3.618 1.00 12.20 H new ATOM 0 HE2 LYS A 13 11.585 14.546 -5.712 1.00 71.41 H new ATOM 0 HE3 LYS A 13 13.133 14.406 -4.903 1.00 71.41 H new ATOM 0 HZ1 LYS A 13 13.158 13.296 -7.041 1.00 60.15 H new ATOM 0 HZ2 LYS A 13 13.366 12.160 -5.796 1.00 60.15 H new ATOM 0 HZ3 LYS A 13 11.865 12.296 -6.579 1.00 60.15 H new ATOM 211 N PRO A 14 9.662 10.659 -0.488 1.00 71.41 N ATOM 212 CA PRO A 14 8.447 9.844 -0.394 1.00 12.01 C ATOM 213 C PRO A 14 7.499 10.340 0.693 1.00 41.23 C ATOM 214 O PRO A 14 6.365 9.873 0.803 1.00 61.13 O ATOM 215 CB PRO A 14 8.979 8.452 -0.044 1.00 41.05 C ATOM 216 CG PRO A 14 10.285 8.703 0.628 1.00 55.52 C ATOM 217 CD PRO A 14 10.856 9.933 -0.024 1.00 32.54 C ATOM 0 HA PRO A 14 7.865 9.874 -1.315 1.00 12.01 H new ATOM 0 HB2 PRO A 14 8.292 7.919 0.613 1.00 41.05 H new ATOM 0 HB3 PRO A 14 9.105 7.840 -0.937 1.00 41.05 H new ATOM 0 HG2 PRO A 14 10.150 8.856 1.699 1.00 55.52 H new ATOM 0 HG3 PRO A 14 10.955 7.852 0.509 1.00 55.52 H new ATOM 0 HD2 PRO A 14 11.439 10.527 0.680 1.00 32.54 H new ATOM 0 HD3 PRO A 14 11.518 9.678 -0.851 1.00 32.54 H new ATOM 225 N CYS A 15 7.970 11.290 1.494 1.00 62.12 N ATOM 226 CA CYS A 15 7.165 11.850 2.572 1.00 2.24 C ATOM 227 C CYS A 15 7.015 13.360 2.411 1.00 2.23 C ATOM 228 O CYS A 15 6.868 14.089 3.393 1.00 42.25 O ATOM 229 CB CYS A 15 7.798 11.531 3.928 1.00 4.22 C ATOM 230 SG CYS A 15 7.911 9.751 4.296 1.00 72.42 S ATOM 0 H CYS A 15 8.906 11.688 1.416 1.00 62.12 H new ATOM 0 HA CYS A 15 6.175 11.397 2.525 1.00 2.24 H new ATOM 0 HB2 CYS A 15 8.799 11.962 3.960 1.00 4.22 H new ATOM 0 HB3 CYS A 15 7.217 12.017 4.712 1.00 4.22 H new ATOM 235 N LYS A 16 7.053 13.823 1.167 1.00 42.45 N ATOM 236 CA LYS A 16 6.920 15.246 0.875 1.00 61.35 C ATOM 237 C LYS A 16 5.452 15.640 0.748 1.00 41.21 C ATOM 238 O LYS A 16 5.005 16.609 1.362 1.00 51.35 O ATOM 239 CB LYS A 16 7.666 15.594 -0.415 1.00 50.55 C ATOM 240 CG LYS A 16 7.790 17.088 -0.661 1.00 41.15 C ATOM 241 CD LYS A 16 7.970 17.397 -2.138 1.00 41.03 C ATOM 242 CE LYS A 16 9.357 17.006 -2.625 1.00 21.34 C ATOM 243 NZ LYS A 16 9.695 17.657 -3.920 1.00 51.33 N ATOM 0 H LYS A 16 7.175 13.234 0.344 1.00 42.45 H new ATOM 0 HA LYS A 16 7.357 15.804 1.703 1.00 61.35 H new ATOM 0 HB2 LYS A 16 8.664 15.156 -0.377 1.00 50.55 H new ATOM 0 HB3 LYS A 16 7.149 15.137 -1.259 1.00 50.55 H new ATOM 0 HG2 LYS A 16 6.899 17.594 -0.288 1.00 41.15 H new ATOM 0 HG3 LYS A 16 8.638 17.481 -0.100 1.00 41.15 H new ATOM 0 HD2 LYS A 16 7.216 16.863 -2.717 1.00 41.03 H new ATOM 0 HD3 LYS A 16 7.810 18.461 -2.310 1.00 41.03 H new ATOM 0 HE2 LYS A 16 10.097 17.285 -1.875 1.00 21.34 H new ATOM 0 HE3 LYS A 16 9.410 15.923 -2.738 1.00 21.34 H new ATOM 0 HZ1 LYS A 16 10.648 17.365 -4.217 1.00 51.33 H new ATOM 0 HZ2 LYS A 16 9.004 17.371 -4.643 1.00 51.33 H new ATOM 0 HZ3 LYS A 16 9.670 18.690 -3.806 1.00 51.33 H new ATOM 257 N ASP A 17 4.708 14.883 -0.050 1.00 35.21 N ATOM 258 CA ASP A 17 3.289 15.152 -0.255 1.00 31.04 C ATOM 259 C ASP A 17 2.539 15.157 1.074 1.00 25.31 C ATOM 260 O ASP A 17 1.525 15.837 1.223 1.00 1.23 O ATOM 261 CB ASP A 17 2.680 14.109 -1.194 1.00 5.42 C ATOM 262 CG ASP A 17 1.167 14.187 -1.242 1.00 62.04 C ATOM 263 OD1 ASP A 17 0.515 13.650 -0.322 1.00 64.22 O ATOM 264 OD2 ASP A 17 0.635 14.786 -2.200 1.00 33.40 O ATOM 0 H ASP A 17 5.063 14.078 -0.566 1.00 35.21 H new ATOM 0 HA ASP A 17 3.194 16.138 -0.709 1.00 31.04 H new ATOM 0 HB2 ASP A 17 3.080 14.250 -2.198 1.00 5.42 H new ATOM 0 HB3 ASP A 17 2.979 13.113 -0.869 1.00 5.42 H new ATOM 269 N ALA A 18 3.046 14.392 2.036 1.00 72.01 N ATOM 270 CA ALA A 18 2.425 14.309 3.352 1.00 30.21 C ATOM 271 C ALA A 18 2.851 15.477 4.235 1.00 63.11 C ATOM 272 O ALA A 18 2.153 15.840 5.180 1.00 12.51 O ATOM 273 CB ALA A 18 2.775 12.986 4.018 1.00 12.30 C ATOM 0 H ALA A 18 3.885 13.821 1.928 1.00 72.01 H new ATOM 0 HA ALA A 18 1.344 14.363 3.221 1.00 30.21 H new ATOM 0 HB1 ALA A 18 2.305 12.937 5.000 1.00 12.30 H new ATOM 0 HB2 ALA A 18 2.415 12.162 3.402 1.00 12.30 H new ATOM 0 HB3 ALA A 18 3.857 12.910 4.130 1.00 12.30 H new ATOM 279 N GLY A 19 4.004 16.061 3.920 1.00 14.12 N ATOM 280 CA GLY A 19 4.503 17.181 4.695 1.00 2.55 C ATOM 281 C GLY A 19 5.137 16.746 6.002 1.00 63.14 C ATOM 282 O GLY A 19 5.242 17.534 6.941 1.00 33.54 O ATOM 0 H GLY A 19 4.600 15.778 3.142 1.00 14.12 H new ATOM 0 HA2 GLY A 19 5.236 17.730 4.104 1.00 2.55 H new ATOM 0 HA3 GLY A 19 3.683 17.868 4.904 1.00 2.55 H new ATOM 286 N MET A 20 5.560 15.487 6.061 1.00 4.55 N ATOM 287 CA MET A 20 6.187 14.949 7.263 1.00 61.30 C ATOM 288 C MET A 20 7.662 15.334 7.326 1.00 33.24 C ATOM 289 O MET A 20 8.264 15.689 6.313 1.00 1.22 O ATOM 290 CB MET A 20 6.044 13.426 7.300 1.00 54.01 C ATOM 291 CG MET A 20 4.814 12.950 8.057 1.00 65.43 C ATOM 292 SD MET A 20 3.277 13.552 7.334 1.00 54.52 S ATOM 293 CE MET A 20 2.262 12.079 7.420 1.00 52.15 C ATOM 0 H MET A 20 5.480 14.822 5.292 1.00 4.55 H new ATOM 0 HA MET A 20 5.681 15.376 8.129 1.00 61.30 H new ATOM 0 HB2 MET A 20 6.001 13.048 6.278 1.00 54.01 H new ATOM 0 HB3 MET A 20 6.933 12.997 7.761 1.00 54.01 H new ATOM 0 HG2 MET A 20 4.801 11.860 8.073 1.00 65.43 H new ATOM 0 HG3 MET A 20 4.878 13.283 9.093 1.00 65.43 H new ATOM 0 HE1 MET A 20 1.212 12.354 7.317 1.00 52.15 H new ATOM 0 HE2 MET A 20 2.539 11.398 6.615 1.00 52.15 H new ATOM 0 HE3 MET A 20 2.416 11.587 8.380 1.00 52.15 H new ATOM 303 N ARG A 21 8.237 15.261 8.522 1.00 12.23 N ATOM 304 CA ARG A 21 9.640 15.604 8.717 1.00 24.11 C ATOM 305 C ARG A 21 10.488 14.347 8.887 1.00 24.23 C ATOM 306 O ARG A 21 11.456 14.135 8.157 1.00 64.53 O ATOM 307 CB ARG A 21 9.801 16.510 9.939 1.00 24.12 C ATOM 308 CG ARG A 21 9.618 17.987 9.631 1.00 62.13 C ATOM 309 CD ARG A 21 10.935 18.643 9.246 1.00 52.05 C ATOM 310 NE ARG A 21 10.735 19.812 8.393 1.00 1.14 N ATOM 311 CZ ARG A 21 11.705 20.380 7.685 1.00 21.23 C ATOM 312 NH1 ARG A 21 12.936 19.888 7.727 1.00 13.00 N ATOM 313 NH2 ARG A 21 11.445 21.442 6.933 1.00 31.51 N ATOM 0 H ARG A 21 7.753 14.967 9.370 1.00 12.23 H new ATOM 0 HA ARG A 21 9.984 16.137 7.831 1.00 24.11 H new ATOM 0 HB2 ARG A 21 9.077 16.214 10.698 1.00 24.12 H new ATOM 0 HB3 ARG A 21 10.792 16.357 10.366 1.00 24.12 H new ATOM 0 HG2 ARG A 21 8.901 18.104 8.819 1.00 62.13 H new ATOM 0 HG3 ARG A 21 9.199 18.492 10.501 1.00 62.13 H new ATOM 0 HD2 ARG A 21 11.470 18.940 10.148 1.00 52.05 H new ATOM 0 HD3 ARG A 21 11.563 17.919 8.727 1.00 52.05 H new ATOM 0 HE ARG A 21 9.799 20.214 8.338 1.00 1.14 H new ATOM 0 HH11 ARG A 21 13.140 19.072 8.304 1.00 13.00 H new ATOM 0 HH12 ARG A 21 13.679 20.326 7.182 1.00 13.00 H new ATOM 0 HH21 ARG A 21 10.500 21.823 6.898 1.00 31.51 H new ATOM 0 HH22 ARG A 21 12.191 21.877 6.390 1.00 31.51 H new ATOM 327 N PHE A 22 10.118 13.517 9.857 1.00 65.42 N ATOM 328 CA PHE A 22 10.846 12.281 10.124 1.00 13.24 C ATOM 329 C PHE A 22 10.053 11.069 9.645 1.00 32.32 C ATOM 330 O PHE A 22 8.988 11.207 9.045 1.00 50.32 O ATOM 331 CB PHE A 22 11.142 12.152 11.620 1.00 12.40 C ATOM 332 CG PHE A 22 9.946 12.410 12.492 1.00 23.11 C ATOM 333 CD1 PHE A 22 9.658 13.691 12.935 1.00 24.21 C ATOM 334 CD2 PHE A 22 9.110 11.371 12.868 1.00 1.24 C ATOM 335 CE1 PHE A 22 8.559 13.930 13.738 1.00 4.13 C ATOM 336 CE2 PHE A 22 8.009 11.605 13.671 1.00 24.52 C ATOM 337 CZ PHE A 22 7.733 12.886 14.106 1.00 62.02 C ATOM 0 H PHE A 22 9.319 13.677 10.471 1.00 65.42 H new ATOM 0 HA PHE A 22 11.787 12.317 9.576 1.00 13.24 H new ATOM 0 HB2 PHE A 22 11.520 11.150 11.822 1.00 12.40 H new ATOM 0 HB3 PHE A 22 11.934 12.851 11.887 1.00 12.40 H new ATOM 0 HD1 PHE A 22 10.299 14.512 12.650 1.00 24.21 H new ATOM 0 HD2 PHE A 22 9.321 10.367 12.530 1.00 1.24 H new ATOM 0 HE1 PHE A 22 8.346 14.933 14.078 1.00 4.13 H new ATOM 0 HE2 PHE A 22 7.365 10.786 13.958 1.00 24.52 H new ATOM 0 HZ PHE A 22 6.873 13.071 14.733 1.00 62.02 H new ATOM 347 N GLY A 23 10.581 9.879 9.915 1.00 24.11 N ATOM 348 CA GLY A 23 9.911 8.659 9.504 1.00 23.03 C ATOM 349 C GLY A 23 10.421 7.439 10.246 1.00 2.40 C ATOM 350 O GLY A 23 11.125 7.562 11.249 1.00 40.13 O ATOM 0 H GLY A 23 11.461 9.738 10.411 1.00 24.11 H new ATOM 0 HA2 GLY A 23 8.839 8.762 9.674 1.00 23.03 H new ATOM 0 HA3 GLY A 23 10.052 8.514 8.433 1.00 23.03 H new ATOM 354 N LYS A 24 10.065 6.258 9.754 1.00 34.31 N ATOM 355 CA LYS A 24 10.490 5.009 10.376 1.00 12.53 C ATOM 356 C LYS A 24 10.660 3.911 9.332 1.00 44.35 C ATOM 357 O LYS A 24 9.730 3.597 8.588 1.00 2.52 O ATOM 358 CB LYS A 24 9.473 4.570 11.432 1.00 21.13 C ATOM 359 CG LYS A 24 9.591 5.328 12.743 1.00 4.01 C ATOM 360 CD LYS A 24 9.168 4.470 13.924 1.00 52.24 C ATOM 361 CE LYS A 24 10.243 3.460 14.293 1.00 43.01 C ATOM 362 NZ LYS A 24 9.811 2.571 15.407 1.00 54.42 N ATOM 0 H LYS A 24 9.482 6.139 8.925 1.00 34.31 H new ATOM 0 HA LYS A 24 11.453 5.181 10.856 1.00 12.53 H new ATOM 0 HB2 LYS A 24 8.467 4.704 11.034 1.00 21.13 H new ATOM 0 HB3 LYS A 24 9.600 3.505 11.625 1.00 21.13 H new ATOM 0 HG2 LYS A 24 10.621 5.658 12.882 1.00 4.01 H new ATOM 0 HG3 LYS A 24 8.972 6.224 12.703 1.00 4.01 H new ATOM 0 HD2 LYS A 24 8.957 5.109 14.782 1.00 52.24 H new ATOM 0 HD3 LYS A 24 8.243 3.946 13.682 1.00 52.24 H new ATOM 0 HE2 LYS A 24 10.488 2.855 13.420 1.00 43.01 H new ATOM 0 HE3 LYS A 24 11.153 3.987 14.581 1.00 43.01 H new ATOM 0 HZ1 LYS A 24 10.572 1.897 15.628 1.00 54.42 H new ATOM 0 HZ2 LYS A 24 9.602 3.145 16.248 1.00 54.42 H new ATOM 0 HZ3 LYS A 24 8.958 2.049 15.123 1.00 54.42 H new ATOM 376 N CYS A 25 11.854 3.329 9.281 1.00 11.20 N ATOM 377 CA CYS A 25 12.147 2.265 8.328 1.00 14.15 C ATOM 378 C CYS A 25 11.938 0.894 8.964 1.00 73.40 C ATOM 379 O CYS A 25 12.622 0.531 9.920 1.00 31.24 O ATOM 380 CB CYS A 25 13.584 2.390 7.819 1.00 73.44 C ATOM 381 SG CYS A 25 14.137 0.981 6.804 1.00 4.43 S ATOM 0 H CYS A 25 12.635 3.577 9.889 1.00 11.20 H new ATOM 0 HA CYS A 25 11.461 2.364 7.487 1.00 14.15 H new ATOM 0 HB2 CYS A 25 13.672 3.304 7.232 1.00 73.44 H new ATOM 0 HB3 CYS A 25 14.253 2.494 8.673 1.00 73.44 H new ATOM 386 N MET A 26 10.988 0.136 8.425 1.00 51.32 N ATOM 387 CA MET A 26 10.690 -1.196 8.938 1.00 11.21 C ATOM 388 C MET A 26 9.901 -2.008 7.916 1.00 65.40 C ATOM 389 O MET A 26 9.205 -1.450 7.069 1.00 21.05 O ATOM 390 CB MET A 26 9.902 -1.097 10.246 1.00 62.31 C ATOM 391 CG MET A 26 10.024 -2.333 11.123 1.00 5.54 C ATOM 392 SD MET A 26 9.819 -1.962 12.876 1.00 22.41 S ATOM 393 CE MET A 26 11.528 -1.888 13.409 1.00 74.41 C ATOM 0 H MET A 26 10.412 0.422 7.633 1.00 51.32 H new ATOM 0 HA MET A 26 11.635 -1.705 9.129 1.00 11.21 H new ATOM 0 HB2 MET A 26 10.250 -0.229 10.805 1.00 62.31 H new ATOM 0 HB3 MET A 26 8.850 -0.927 10.015 1.00 62.31 H new ATOM 0 HG2 MET A 26 9.275 -3.064 10.820 1.00 5.54 H new ATOM 0 HG3 MET A 26 11.000 -2.792 10.964 1.00 5.54 H new ATOM 0 HE1 MET A 26 11.567 -1.666 14.475 1.00 74.41 H new ATOM 0 HE2 MET A 26 12.010 -2.847 13.220 1.00 74.41 H new ATOM 0 HE3 MET A 26 12.048 -1.106 12.856 1.00 74.41 H new ATOM 403 N ASN A 27 10.017 -3.330 8.001 1.00 14.21 N ATOM 404 CA ASN A 27 9.315 -4.219 7.082 1.00 13.15 C ATOM 405 C ASN A 27 9.627 -3.860 5.633 1.00 40.01 C ATOM 406 O ASN A 27 8.756 -3.922 4.765 1.00 64.14 O ATOM 407 CB ASN A 27 7.806 -4.147 7.324 1.00 75.34 C ATOM 408 CG ASN A 27 7.403 -4.758 8.652 1.00 75.53 C ATOM 409 OD1 ASN A 27 8.243 -4.994 9.520 1.00 41.31 O ATOM 410 ND2 ASN A 27 6.111 -5.019 8.815 1.00 13.13 N ATOM 0 H ASN A 27 10.590 -3.809 8.696 1.00 14.21 H new ATOM 0 HA ASN A 27 9.658 -5.237 7.267 1.00 13.15 H new ATOM 0 HB2 ASN A 27 7.485 -3.106 7.294 1.00 75.34 H new ATOM 0 HB3 ASN A 27 7.286 -4.664 6.517 1.00 75.34 H new ATOM 0 HD21 ASN A 27 5.780 -5.432 9.687 1.00 13.13 H new ATOM 0 HD22 ASN A 27 5.450 -4.807 8.068 1.00 13.13 H new ATOM 417 N LYS A 28 10.876 -3.485 5.378 1.00 51.30 N ATOM 418 CA LYS A 28 11.306 -3.117 4.034 1.00 33.40 C ATOM 419 C LYS A 28 10.467 -1.965 3.490 1.00 31.24 C ATOM 420 O LYS A 28 10.258 -1.851 2.282 1.00 24.23 O ATOM 421 CB LYS A 28 11.204 -4.323 3.097 1.00 43.34 C ATOM 422 CG LYS A 28 12.312 -5.343 3.296 1.00 73.12 C ATOM 423 CD LYS A 28 12.424 -6.283 2.107 1.00 23.02 C ATOM 424 CE LYS A 28 11.401 -7.406 2.186 1.00 42.23 C ATOM 425 NZ LYS A 28 11.384 -8.228 0.944 1.00 32.03 N ATOM 0 H LYS A 28 11.609 -3.428 6.085 1.00 51.30 H new ATOM 0 HA LYS A 28 12.345 -2.792 4.088 1.00 33.40 H new ATOM 0 HB2 LYS A 28 10.241 -4.811 3.249 1.00 43.34 H new ATOM 0 HB3 LYS A 28 11.224 -3.973 2.065 1.00 43.34 H new ATOM 0 HG2 LYS A 28 13.261 -4.827 3.444 1.00 73.12 H new ATOM 0 HG3 LYS A 28 12.119 -5.920 4.200 1.00 73.12 H new ATOM 0 HD2 LYS A 28 12.280 -5.722 1.184 1.00 23.02 H new ATOM 0 HD3 LYS A 28 13.428 -6.706 2.069 1.00 23.02 H new ATOM 0 HE2 LYS A 28 11.627 -8.044 3.041 1.00 42.23 H new ATOM 0 HE3 LYS A 28 10.411 -6.984 2.356 1.00 42.23 H new ATOM 0 HZ1 LYS A 28 10.674 -8.983 1.037 1.00 32.03 H new ATOM 0 HZ2 LYS A 28 11.144 -7.625 0.132 1.00 32.03 H new ATOM 0 HZ3 LYS A 28 12.322 -8.652 0.795 1.00 32.03 H new ATOM 439 N LYS A 29 9.989 -1.112 4.390 1.00 53.25 N ATOM 440 CA LYS A 29 9.175 0.034 4.001 1.00 72.22 C ATOM 441 C LYS A 29 9.452 1.230 4.906 1.00 55.02 C ATOM 442 O LYS A 29 9.753 1.070 6.089 1.00 72.20 O ATOM 443 CB LYS A 29 7.689 -0.328 4.056 1.00 72.00 C ATOM 444 CG LYS A 29 6.844 0.414 3.035 1.00 13.44 C ATOM 445 CD LYS A 29 5.384 0.470 3.455 1.00 43.33 C ATOM 446 CE LYS A 29 4.778 -0.921 3.550 1.00 60.32 C ATOM 447 NZ LYS A 29 5.008 -1.713 2.310 1.00 43.35 N ATOM 0 H LYS A 29 10.151 -1.193 5.394 1.00 53.25 H new ATOM 0 HA LYS A 29 9.439 0.306 2.979 1.00 72.22 H new ATOM 0 HB2 LYS A 29 7.579 -1.401 3.896 1.00 72.00 H new ATOM 0 HB3 LYS A 29 7.308 -0.114 5.055 1.00 72.00 H new ATOM 0 HG2 LYS A 29 7.227 1.427 2.911 1.00 13.44 H new ATOM 0 HG3 LYS A 29 6.926 -0.079 2.066 1.00 13.44 H new ATOM 0 HD2 LYS A 29 5.301 0.971 4.419 1.00 43.33 H new ATOM 0 HD3 LYS A 29 4.820 1.065 2.737 1.00 43.33 H new ATOM 0 HE2 LYS A 29 5.209 -1.447 4.402 1.00 60.32 H new ATOM 0 HE3 LYS A 29 3.707 -0.839 3.735 1.00 60.32 H new ATOM 0 HZ1 LYS A 29 4.403 -2.559 2.321 1.00 43.35 H new ATOM 0 HZ2 LYS A 29 4.776 -1.132 1.479 1.00 43.35 H new ATOM 0 HZ3 LYS A 29 6.006 -2.002 2.263 1.00 43.35 H new ATOM 461 N CYS A 30 9.346 2.429 4.343 1.00 40.02 N ATOM 462 CA CYS A 30 9.584 3.653 5.099 1.00 73.24 C ATOM 463 C CYS A 30 8.272 4.376 5.390 1.00 73.31 C ATOM 464 O CYS A 30 7.522 4.715 4.475 1.00 54.14 O ATOM 465 CB CYS A 30 10.528 4.578 4.328 1.00 20.40 C ATOM 466 SG CYS A 30 11.061 6.045 5.267 1.00 44.15 S ATOM 0 H CYS A 30 9.097 2.579 3.365 1.00 40.02 H new ATOM 0 HA CYS A 30 10.047 3.381 6.047 1.00 73.24 H new ATOM 0 HB2 CYS A 30 11.410 4.012 4.028 1.00 20.40 H new ATOM 0 HB3 CYS A 30 10.033 4.905 3.414 1.00 20.40 H new ATOM 471 N ARG A 31 8.002 4.608 6.670 1.00 22.24 N ATOM 472 CA ARG A 31 6.781 5.289 7.083 1.00 41.22 C ATOM 473 C ARG A 31 7.047 6.768 7.348 1.00 52.35 C ATOM 474 O ARG A 31 8.129 7.145 7.799 1.00 71.31 O ATOM 475 CB ARG A 31 6.203 4.631 8.337 1.00 4.33 C ATOM 476 CG ARG A 31 6.224 3.112 8.293 1.00 54.14 C ATOM 477 CD ARG A 31 5.628 2.510 9.556 1.00 64.33 C ATOM 478 NE ARG A 31 5.158 1.144 9.342 1.00 64.34 N ATOM 479 CZ ARG A 31 4.837 0.314 10.328 1.00 51.00 C ATOM 480 NH1 ARG A 31 4.934 0.710 11.590 1.00 70.23 N ATOM 481 NH2 ARG A 31 4.417 -0.914 10.053 1.00 31.21 N ATOM 0 H ARG A 31 8.613 4.334 7.440 1.00 22.24 H new ATOM 0 HA ARG A 31 6.057 5.207 6.272 1.00 41.22 H new ATOM 0 HB2 ARG A 31 6.767 4.969 9.207 1.00 4.33 H new ATOM 0 HB3 ARG A 31 5.175 4.968 8.473 1.00 4.33 H new ATOM 0 HG2 ARG A 31 5.665 2.764 7.424 1.00 54.14 H new ATOM 0 HG3 ARG A 31 7.250 2.765 8.172 1.00 54.14 H new ATOM 0 HD2 ARG A 31 6.376 2.516 10.348 1.00 64.33 H new ATOM 0 HD3 ARG A 31 4.798 3.130 9.896 1.00 64.33 H new ATOM 0 HE ARG A 31 5.071 0.809 8.383 1.00 64.34 H new ATOM 0 HH11 ARG A 31 5.256 1.654 11.805 1.00 70.23 H new ATOM 0 HH12 ARG A 31 4.687 0.071 12.346 1.00 70.23 H new ATOM 0 HH21 ARG A 31 4.340 -1.222 9.084 1.00 31.21 H new ATOM 0 HH22 ARG A 31 4.171 -1.551 10.811 1.00 31.21 H new ATOM 495 N CYS A 32 6.053 7.603 7.063 1.00 35.23 N ATOM 496 CA CYS A 32 6.178 9.041 7.269 1.00 32.41 C ATOM 497 C CYS A 32 5.540 9.458 8.591 1.00 5.42 C ATOM 498 O CYS A 32 4.454 8.997 8.942 1.00 41.00 O ATOM 499 CB CYS A 32 5.525 9.801 6.113 1.00 44.20 C ATOM 500 SG CYS A 32 5.998 9.192 4.462 1.00 15.52 S ATOM 0 H CYS A 32 5.151 7.308 6.688 1.00 35.23 H new ATOM 0 HA CYS A 32 7.239 9.288 7.304 1.00 32.41 H new ATOM 0 HB2 CYS A 32 4.442 9.737 6.216 1.00 44.20 H new ATOM 0 HB3 CYS A 32 5.790 10.855 6.189 1.00 44.20 H new