USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 PHE N :NH3+ -170:sc= 0 (180deg=-0.0876) USER MOD Single : A 2 ASN : amide:sc= -0.423 K(o=-0.42,f=-1.2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -129:sc= 0.98 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc=-0.00681 X(o=-0.0068,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.644 -16.545 -8.081 1.00 0.00 N ATOM 2 CA PHE A 1 -3.036 -17.000 -9.404 1.00 0.00 C ATOM 3 C PHE A 1 -2.929 -15.867 -10.427 1.00 0.00 C ATOM 4 O PHE A 1 -2.422 -16.067 -11.530 1.00 0.00 O ATOM 5 CB PHE A 1 -4.495 -17.449 -9.309 1.00 0.00 C ATOM 6 CG PHE A 1 -4.787 -18.772 -10.021 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.231 -19.926 -9.565 1.00 0.00 C ATOM 8 CD2 PHE A 1 -5.602 -18.793 -11.109 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.501 -21.154 -10.226 1.00 0.00 C ATOM 10 CE2 PHE A 1 -5.873 -20.020 -11.769 1.00 0.00 C ATOM 11 CZ PHE A 1 -5.317 -21.175 -11.314 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.561 -17.362 -7.443 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.727 -16.057 -8.139 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.362 -15.889 -7.712 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.382 -17.809 -9.728 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.767 -17.546 -8.258 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.132 -16.672 -9.732 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.584 -19.909 -8.700 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -6.043 -17.876 -11.471 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.059 -22.071 -9.865 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -6.521 -20.037 -12.633 1.00 0.00 H new ATOM 0 HZ PHE A 1 -5.523 -22.108 -11.816 1.00 0.00 H new ATOM 21 N ASN A 2 -3.416 -14.702 -10.026 1.00 0.00 N ATOM 22 CA ASN A 2 -3.382 -13.538 -10.894 1.00 0.00 C ATOM 23 C ASN A 2 -2.549 -12.438 -10.232 1.00 0.00 C ATOM 24 O ASN A 2 -1.762 -11.765 -10.896 1.00 0.00 O ATOM 25 CB ASN A 2 -4.788 -12.986 -11.132 1.00 0.00 C ATOM 26 CG ASN A 2 -4.864 -12.229 -12.459 1.00 0.00 C ATOM 27 OD1 ASN A 2 -4.369 -11.124 -12.601 1.00 0.00 O ATOM 28 ND2 ASN A 2 -5.509 -12.884 -13.420 1.00 0.00 N ATOM 0 H ASN A 2 -3.836 -14.539 -9.111 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.948 -13.841 -11.847 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.508 -13.804 -11.135 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.064 -12.321 -10.314 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.613 -12.463 -14.343 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.900 -13.808 -13.234 1.00 0.00 H new ATOM 35 N ALA A 3 -2.750 -12.289 -8.931 1.00 0.00 N ATOM 36 CA ALA A 3 -2.028 -11.282 -8.172 1.00 0.00 C ATOM 37 C ALA A 3 -2.391 -11.408 -6.691 1.00 0.00 C ATOM 38 O ALA A 3 -3.454 -11.926 -6.351 1.00 0.00 O ATOM 39 CB ALA A 3 -2.345 -9.895 -8.733 1.00 0.00 C ATOM 0 H ALA A 3 -3.403 -12.849 -8.383 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.952 -11.432 -8.262 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.803 -9.140 -8.164 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.042 -9.848 -9.779 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.416 -9.708 -8.657 1.00 0.00 H new ATOM 45 N PRO A 4 -1.463 -10.915 -5.828 1.00 0.00 N ATOM 46 CA PRO A 4 -1.675 -10.968 -4.391 1.00 0.00 C ATOM 47 C PRO A 4 -2.696 -9.918 -3.948 1.00 0.00 C ATOM 48 O PRO A 4 -3.310 -10.052 -2.891 1.00 0.00 O ATOM 49 CB PRO A 4 -0.299 -10.751 -3.783 1.00 0.00 C ATOM 50 CG PRO A 4 0.549 -10.126 -4.880 1.00 0.00 C ATOM 51 CD PRO A 4 -0.193 -10.296 -6.196 1.00 0.00 C ATOM 0 HA PRO A 4 -2.096 -11.918 -4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.355 -10.097 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.132 -11.694 -3.446 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.723 -9.070 -4.673 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.526 -10.607 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.348 -9.337 -6.690 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.368 -10.924 -6.889 1.00 0.00 H new ATOM 59 N PHE A 5 -2.845 -8.897 -4.779 1.00 0.00 N ATOM 60 CA PHE A 5 -3.781 -7.824 -4.487 1.00 0.00 C ATOM 61 C PHE A 5 -3.703 -6.724 -5.546 1.00 0.00 C ATOM 62 O PHE A 5 -3.070 -5.692 -5.329 1.00 0.00 O ATOM 63 CB PHE A 5 -3.381 -7.240 -3.130 1.00 0.00 C ATOM 64 CG PHE A 5 -4.232 -7.742 -1.961 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.569 -7.499 -1.940 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.649 -8.430 -0.943 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.358 -7.965 -0.855 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.438 -8.895 0.142 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.775 -8.653 0.163 1.00 0.00 C ATOM 0 H PHE A 5 -2.333 -8.790 -5.655 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.800 -8.211 -4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.336 -7.482 -2.936 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.453 -6.153 -3.178 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.031 -6.952 -2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.586 -8.623 -0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.421 -7.773 -0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.975 -9.441 0.951 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.375 -9.007 0.988 1.00 0.00 H new ATOM 79 N ASP A 6 -4.356 -6.982 -6.671 1.00 0.00 N ATOM 80 CA ASP A 6 -4.369 -6.025 -7.764 1.00 0.00 C ATOM 81 C ASP A 6 -5.338 -6.508 -8.845 1.00 0.00 C ATOM 82 O ASP A 6 -5.849 -7.624 -8.774 1.00 0.00 O ATOM 83 CB ASP A 6 -2.981 -5.894 -8.397 1.00 0.00 C ATOM 84 CG ASP A 6 -2.839 -4.760 -9.414 1.00 0.00 C ATOM 85 OD1 ASP A 6 -3.623 -3.800 -9.412 1.00 0.00 O ATOM 86 OD2 ASP A 6 -1.861 -4.892 -10.245 1.00 0.00 O ATOM 0 H ASP A 6 -4.879 -7.839 -6.848 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.676 -5.058 -7.364 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.249 -5.744 -7.603 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.731 -6.835 -8.887 1.00 0.00 H new ATOM 92 N VAL A 7 -5.561 -5.641 -9.823 1.00 0.00 N ATOM 93 CA VAL A 7 -6.460 -5.965 -10.918 1.00 0.00 C ATOM 94 C VAL A 7 -7.775 -6.505 -10.351 1.00 0.00 C ATOM 95 O VAL A 7 -8.498 -7.231 -11.032 1.00 0.00 O ATOM 96 CB VAL A 7 -5.781 -6.939 -11.883 1.00 0.00 C ATOM 97 CG1 VAL A 7 -4.406 -6.419 -12.309 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.673 -8.335 -11.266 1.00 0.00 C ATOM 0 H VAL A 7 -5.135 -4.716 -9.880 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.697 -5.070 -11.494 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.402 -7.015 -12.776 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.945 -7.130 -12.995 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.519 -5.456 -12.807 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.773 -6.300 -11.429 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.187 -9.008 -11.972 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.085 -8.283 -10.350 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.671 -8.709 -11.036 1.00 0.00 H new ATOM 108 N GLY A 8 -8.046 -6.128 -9.109 1.00 0.00 N ATOM 109 CA GLY A 8 -9.260 -6.565 -8.443 1.00 0.00 C ATOM 110 C GLY A 8 -9.488 -5.782 -7.149 1.00 0.00 C ATOM 111 O GLY A 8 -9.871 -6.355 -6.131 1.00 0.00 O ATOM 0 H GLY A 8 -7.445 -5.525 -8.548 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.113 -6.431 -9.109 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.194 -7.630 -8.221 1.00 0.00 H new ATOM 115 N ILE A 9 -9.243 -4.481 -7.231 1.00 0.00 N ATOM 116 CA ILE A 9 -9.417 -3.613 -6.080 1.00 0.00 C ATOM 117 C ILE A 9 -10.908 -3.337 -5.876 1.00 0.00 C ATOM 118 O ILE A 9 -11.483 -2.482 -6.548 1.00 0.00 O ATOM 119 CB ILE A 9 -8.573 -2.346 -6.232 1.00 0.00 C ATOM 120 CG1 ILE A 9 -7.092 -2.691 -6.396 1.00 0.00 C ATOM 121 CG2 ILE A 9 -8.812 -1.385 -5.066 1.00 0.00 C ATOM 122 CD1 ILE A 9 -6.684 -2.669 -7.871 1.00 0.00 C ATOM 0 H ILE A 9 -8.925 -4.008 -8.077 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.056 -4.103 -5.176 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.887 -1.833 -7.141 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.485 -1.979 -5.836 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.896 -3.677 -5.975 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.200 -0.493 -5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.864 -1.102 -5.037 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.542 -1.874 -4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.626 -2.918 -7.960 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.276 -3.399 -8.423 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.859 -1.675 -8.282 1.00 0.00 H new ATOM 134 N LYS A 10 -11.492 -4.076 -4.943 1.00 0.00 N ATOM 135 CA LYS A 10 -12.905 -3.923 -4.641 1.00 0.00 C ATOM 136 C LYS A 10 -13.073 -3.611 -3.153 1.00 0.00 C ATOM 137 O LYS A 10 -14.056 -4.019 -2.537 1.00 0.00 O ATOM 138 CB LYS A 10 -13.689 -5.151 -5.105 1.00 0.00 C ATOM 139 CG LYS A 10 -15.196 -4.890 -5.057 1.00 0.00 C ATOM 140 CD LYS A 10 -15.962 -6.168 -4.708 1.00 0.00 C ATOM 141 CE LYS A 10 -16.621 -6.769 -5.951 1.00 0.00 C ATOM 142 NZ LYS A 10 -17.346 -8.012 -5.604 1.00 0.00 N ATOM 0 H LYS A 10 -11.011 -4.783 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.323 -3.081 -5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.394 -5.413 -6.121 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.444 -6.004 -4.472 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.412 -4.119 -4.318 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.534 -4.511 -6.021 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.281 -6.895 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -16.723 -5.947 -3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.312 -6.048 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.863 -6.982 -6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.787 -8.407 -6.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.678 -8.704 -5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.082 -7.800 -4.901 1.00 0.00 H new ATOM 155 N LEU A 11 -12.097 -2.891 -2.617 1.00 0.00 N ATOM 156 CA LEU A 11 -12.126 -2.520 -1.213 1.00 0.00 C ATOM 157 C LEU A 11 -10.985 -1.542 -0.925 1.00 0.00 C ATOM 158 O LEU A 11 -11.225 -0.406 -0.522 1.00 0.00 O ATOM 159 CB LEU A 11 -12.102 -3.769 -0.329 1.00 0.00 C ATOM 160 CG LEU A 11 -12.700 -3.611 1.071 1.00 0.00 C ATOM 161 CD1 LEU A 11 -11.918 -2.581 1.887 1.00 0.00 C ATOM 162 CD2 LEU A 11 -14.190 -3.273 0.995 1.00 0.00 C ATOM 0 H LEU A 11 -11.282 -2.555 -3.130 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.056 -2.005 -0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.639 -4.565 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.068 -4.097 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.613 -4.565 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.363 -2.488 2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.882 -2.905 1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.951 -1.616 1.382 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.591 -3.166 2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.324 -2.338 0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.719 -4.073 0.477 1.00 0.00 H new ATOM 174 N SER A 12 -9.769 -2.020 -1.144 1.00 0.00 N ATOM 175 CA SER A 12 -8.590 -1.201 -0.913 1.00 0.00 C ATOM 176 C SER A 12 -8.774 0.174 -1.559 1.00 0.00 C ATOM 177 O SER A 12 -8.710 0.303 -2.780 1.00 0.00 O ATOM 178 CB SER A 12 -7.333 -1.881 -1.460 1.00 0.00 C ATOM 179 OG SER A 12 -6.371 -0.934 -1.917 1.00 0.00 O ATOM 0 H SER A 12 -9.574 -2.964 -1.479 1.00 0.00 H new ATOM 0 HA SER A 12 -8.464 -1.076 0.162 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.889 -2.502 -0.682 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.607 -2.544 -2.280 1.00 0.00 H new ATOM 0 HG SER A 12 -6.084 -1.171 -2.824 1.00 0.00 H new ATOM 185 N GLY A 13 -8.997 1.166 -0.710 1.00 0.00 N ATOM 186 CA GLY A 13 -9.190 2.526 -1.182 1.00 0.00 C ATOM 187 C GLY A 13 -7.861 3.280 -1.240 1.00 0.00 C ATOM 188 O GLY A 13 -7.659 4.248 -0.509 1.00 0.00 O ATOM 0 H GLY A 13 -9.048 1.055 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.646 2.510 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.881 3.050 -0.521 1.00 0.00 H new ATOM 192 N ALA A 14 -6.987 2.807 -2.118 1.00 0.00 N ATOM 193 CA ALA A 14 -5.682 3.425 -2.281 1.00 0.00 C ATOM 194 C ALA A 14 -4.995 2.836 -3.514 1.00 0.00 C ATOM 195 O ALA A 14 -5.265 3.253 -4.639 1.00 0.00 O ATOM 196 CB ALA A 14 -4.861 3.228 -1.006 1.00 0.00 C ATOM 0 H ALA A 14 -7.157 2.004 -2.723 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.783 4.499 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.882 3.692 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.379 3.690 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.736 2.162 -0.815 1.00 0.00 H new ATOM 202 N GLN A 15 -4.119 1.874 -3.262 1.00 0.00 N ATOM 203 CA GLN A 15 -3.391 1.224 -4.337 1.00 0.00 C ATOM 204 C GLN A 15 -3.784 -0.252 -4.427 1.00 0.00 C ATOM 205 O GLN A 15 -4.927 -0.611 -4.153 1.00 0.00 O ATOM 206 CB GLN A 15 -1.881 1.378 -4.149 1.00 0.00 C ATOM 207 CG GLN A 15 -1.164 1.444 -5.500 1.00 0.00 C ATOM 208 CD GLN A 15 -0.385 2.753 -5.643 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.924 3.792 -5.988 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.911 2.646 -5.363 1.00 0.00 N ATOM 0 H GLN A 15 -3.897 1.529 -2.328 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.658 1.710 -5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.672 2.283 -3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.496 0.539 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.483 0.599 -5.596 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.892 1.360 -6.307 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.299 1.746 -5.080 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.517 3.464 -5.432 1.00 0.00 H new ATOM 219 N TYR A 16 -2.812 -1.068 -4.812 1.00 0.00 N ATOM 220 CA TYR A 16 -3.042 -2.497 -4.940 1.00 0.00 C ATOM 221 C TYR A 16 -1.987 -3.293 -4.170 1.00 0.00 C ATOM 222 O TYR A 16 -2.305 -4.294 -3.530 1.00 0.00 O ATOM 223 CB TYR A 16 -2.914 -2.812 -6.432 1.00 0.00 C ATOM 224 CG TYR A 16 -1.763 -2.078 -7.126 1.00 0.00 C ATOM 225 CD1 TYR A 16 -1.890 -0.741 -7.443 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.602 -2.755 -7.436 1.00 0.00 C ATOM 227 CE1 TYR A 16 -0.807 -0.052 -8.095 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.481 -2.065 -8.088 1.00 0.00 C ATOM 229 CZ TYR A 16 0.325 -0.748 -8.386 1.00 0.00 C ATOM 230 OH TYR A 16 1.347 -0.097 -9.003 1.00 0.00 O ATOM 0 H TYR A 16 -1.864 -0.766 -5.039 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.019 -2.767 -4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.774 -3.886 -6.556 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.849 -2.553 -6.929 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.800 -0.212 -7.202 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.505 -3.802 -7.190 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.891 0.995 -8.348 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.396 -2.582 -8.335 1.00 0.00 H new ATOM 0 HH TYR A 16 2.091 -0.718 -9.148 1.00 0.00 H new ATOM 240 N GLN A 17 -0.753 -2.820 -4.259 1.00 0.00 N ATOM 241 CA GLN A 17 0.351 -3.476 -3.579 1.00 0.00 C ATOM 242 C GLN A 17 1.140 -2.462 -2.747 1.00 0.00 C ATOM 243 O GLN A 17 2.159 -2.803 -2.150 1.00 0.00 O ATOM 244 CB GLN A 17 1.261 -4.193 -4.577 1.00 0.00 C ATOM 245 CG GLN A 17 1.137 -5.711 -4.440 1.00 0.00 C ATOM 246 CD GLN A 17 2.499 -6.390 -4.602 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.196 -6.679 -3.644 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.838 -6.627 -5.866 1.00 0.00 N ATOM 0 H GLN A 17 -0.493 -1.990 -4.792 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.058 -4.229 -2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.000 -3.894 -5.592 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.296 -3.893 -4.412 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.717 -5.959 -3.465 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.445 -6.092 -5.191 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.208 -6.359 -6.622 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.728 -7.076 -6.080 1.00 0.00 H new ATOM 257 N GLN A 18 0.637 -1.235 -2.735 1.00 0.00 N ATOM 258 CA GLN A 18 1.281 -0.170 -1.986 1.00 0.00 C ATOM 259 C GLN A 18 2.802 -0.271 -2.122 1.00 0.00 C ATOM 260 O GLN A 18 3.527 -0.146 -1.137 1.00 0.00 O ATOM 261 CB GLN A 18 0.860 -0.200 -0.517 1.00 0.00 C ATOM 262 CG GLN A 18 1.318 1.066 0.211 1.00 0.00 C ATOM 263 CD GLN A 18 1.454 0.815 1.715 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.481 0.664 2.436 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.712 0.779 2.146 1.00 0.00 N ATOM 0 H GLN A 18 -0.209 -0.956 -3.232 1.00 0.00 H new ATOM 0 HA GLN A 18 0.960 0.785 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.224 -0.292 -0.447 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.286 -1.078 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.274 1.397 -0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.603 1.869 0.036 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.480 0.913 1.489 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.908 0.617 3.134 1.00 0.00 H new ATOM 274 N HIS A 19 3.241 -0.495 -3.353 1.00 0.00 N ATOM 275 CA HIS A 19 4.662 -0.614 -3.630 1.00 0.00 C ATOM 276 C HIS A 19 5.225 -1.840 -2.908 1.00 0.00 C ATOM 277 O HIS A 19 5.446 -2.880 -3.526 1.00 0.00 O ATOM 278 CB HIS A 19 5.397 0.678 -3.266 1.00 0.00 C ATOM 279 CG HIS A 19 6.351 1.163 -4.331 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.677 1.458 -4.070 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.157 1.400 -5.660 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.247 1.856 -5.199 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.303 1.819 -6.183 1.00 0.00 N ATOM 0 H HIS A 19 2.637 -0.597 -4.169 1.00 0.00 H new ATOM 0 HA HIS A 19 4.816 -0.762 -4.699 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.662 1.458 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.951 0.520 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.229 1.269 -6.196 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.277 2.157 -5.319 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.453 2.072 -7.160 1.00 0.00 H new ATOM 291 N GLY A 20 5.442 -1.676 -1.612 1.00 0.00 N ATOM 292 CA GLY A 20 5.974 -2.756 -0.800 1.00 0.00 C ATOM 293 C GLY A 20 7.314 -2.362 -0.173 1.00 0.00 C ATOM 294 O GLY A 20 8.328 -3.016 -0.407 1.00 0.00 O ATOM 0 H GLY A 20 5.259 -0.811 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.262 -3.010 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.104 -3.647 -1.414 1.00 0.00 H new ATOM 298 N ARG A 21 7.274 -1.294 0.609 1.00 0.00 N ATOM 299 CA ARG A 21 8.471 -0.805 1.271 1.00 0.00 C ATOM 300 C ARG A 21 9.373 -1.975 1.669 1.00 0.00 C ATOM 301 O ARG A 21 9.068 -2.704 2.612 1.00 0.00 O ATOM 302 CB ARG A 21 8.119 0.007 2.519 1.00 0.00 C ATOM 303 CG ARG A 21 8.920 1.309 2.570 1.00 0.00 C ATOM 304 CD ARG A 21 9.795 1.364 3.824 1.00 0.00 C ATOM 305 NE ARG A 21 10.114 2.771 4.156 1.00 0.00 N ATOM 306 CZ ARG A 21 11.041 3.143 5.065 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.749 2.214 5.740 1.00 0.00 N ATOM 308 NH2 ARG A 21 11.245 4.429 5.282 1.00 0.00 N ATOM 0 H ARG A 21 6.431 -0.753 0.799 1.00 0.00 H new ATOM 0 HA ARG A 21 8.997 -0.159 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.052 0.232 2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.323 -0.585 3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.546 1.390 1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.239 2.160 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.278 0.893 4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.715 0.802 3.661 1.00 0.00 H new ATOM 0 HE ARG A 21 9.602 3.505 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.586 1.222 5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.447 2.503 6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.706 5.125 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.941 4.727 5.965 1.00 0.00 H new ATOM 321 N ALA A 22 10.464 -2.118 0.931 1.00 0.00 N ATOM 322 CA ALA A 22 11.411 -3.187 1.196 1.00 0.00 C ATOM 323 C ALA A 22 10.647 -4.477 1.498 1.00 0.00 C ATOM 324 O ALA A 22 10.324 -4.757 2.652 1.00 0.00 O ATOM 325 CB ALA A 22 12.337 -2.776 2.344 1.00 0.00 C ATOM 0 H ALA A 22 10.713 -1.511 0.150 1.00 0.00 H new ATOM 0 HA ALA A 22 12.036 -3.371 0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.048 -3.578 2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.879 -1.871 2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.745 -2.586 3.239 1.00 0.00 H new ATOM 331 N LEU A 23 10.380 -5.230 0.440 1.00 0.00 N ATOM 332 CA LEU A 23 9.659 -6.484 0.578 1.00 0.00 C ATOM 333 C LEU A 23 10.324 -7.332 1.663 1.00 0.00 C ATOM 334 O LEU A 23 11.382 -7.918 1.439 1.00 0.00 O ATOM 335 CB LEU A 23 9.551 -7.190 -0.775 1.00 0.00 C ATOM 336 CG LEU A 23 8.756 -6.455 -1.855 1.00 0.00 C ATOM 337 CD1 LEU A 23 9.161 -6.927 -3.252 1.00 0.00 C ATOM 338 CD2 LEU A 23 7.251 -6.594 -1.617 1.00 0.00 C ATOM 0 H LEU A 23 10.650 -4.996 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 23 8.634 -6.302 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.559 -7.367 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.094 -8.167 -0.617 1.00 0.00 H new ATOM 0 HG LEU A 23 8.996 -5.394 -1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.580 -6.388 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.222 -6.734 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.969 -7.996 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.708 -6.062 -2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.975 -7.648 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.996 -6.170 -0.646 1.00 0.00 H new HETATM 350 N NH2 A 224 9.675 -7.373 2.819 1.00 0.00 N TER 353 NH2 A 224