USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.0098) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.050 -2.646 -2.029 1.00 0.00 C HETATM 2 O ACE A 1B -12.479 -2.081 -2.965 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.999 -4.167 -1.896 1.00 0.00 C HETATM 0 H1 ACE A 1B -12.534 -4.434 -0.947 1.00 0.00 H new HETATM 0 H2 ACE A 1B -14.011 -4.569 -1.930 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.415 -4.585 -2.716 1.00 0.00 H new ATOM 7 N GLU A 1 -13.749 -2.007 -1.076 1.00 0.00 N ATOM 8 CA GLU A 1 -14.095 -0.563 -1.154 1.00 0.00 C ATOM 9 C GLU A 1 -12.879 0.378 -0.848 1.00 0.00 C ATOM 10 O GLU A 1 -11.716 0.004 -1.030 1.00 0.00 O ATOM 11 CB GLU A 1 -15.337 -0.346 -0.226 1.00 0.00 C ATOM 12 CG GLU A 1 -16.692 -0.950 -0.651 1.00 0.00 C ATOM 13 CD GLU A 1 -16.873 -2.451 -0.401 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.818 -3.298 -1.292 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.101 -2.733 0.922 1.00 0.00 O ATOM 0 H GLU A 1 -14.092 -2.466 -0.232 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.356 -0.281 -2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.090 -0.747 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.477 0.728 -0.106 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.484 -0.417 -0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.833 -0.761 -1.715 1.00 0.00 H new ATOM 23 N SER A 2 -13.156 1.615 -0.390 1.00 0.00 N ATOM 24 CA SER A 2 -12.125 2.636 -0.049 1.00 0.00 C ATOM 25 C SER A 2 -11.077 2.165 0.976 1.00 0.00 C ATOM 26 O SER A 2 -9.882 2.374 0.772 1.00 0.00 O ATOM 27 CB SER A 2 -12.827 3.919 0.408 1.00 0.00 C ATOM 28 OG SER A 2 -11.945 5.036 0.381 1.00 0.00 O ATOM 0 H SER A 2 -14.110 1.944 -0.242 1.00 0.00 H new ATOM 0 HA SER A 2 -11.547 2.825 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.684 4.115 -0.237 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.213 3.783 1.418 1.00 0.00 H new ATOM 0 HG SER A 2 -12.424 5.838 0.677 1.00 0.00 H new ATOM 34 N ALA A 3 -11.556 1.543 2.067 1.00 0.00 N ATOM 35 CA ALA A 3 -10.663 0.974 3.115 1.00 0.00 C ATOM 36 C ALA A 3 -9.959 -0.397 2.839 1.00 0.00 C ATOM 37 O ALA A 3 -9.378 -1.042 3.716 1.00 0.00 O ATOM 38 CB ALA A 3 -11.428 0.961 4.436 1.00 0.00 C ATOM 0 H ALA A 3 -12.551 1.417 2.254 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.800 1.640 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.793 0.548 5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.715 1.979 4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.323 0.347 4.332 1.00 0.00 H new ATOM 44 N LYS A 4 -10.053 -0.783 1.576 1.00 0.00 N ATOM 45 CA LYS A 4 -9.464 -1.971 0.929 1.00 0.00 C ATOM 46 C LYS A 4 -8.951 -1.664 -0.539 1.00 0.00 C ATOM 47 O LYS A 4 -8.762 -2.556 -1.371 1.00 0.00 O ATOM 48 CB LYS A 4 -10.428 -3.182 0.956 1.00 0.00 C ATOM 49 CG LYS A 4 -10.706 -3.818 2.335 1.00 0.00 C ATOM 50 CD LYS A 4 -11.640 -5.045 2.249 1.00 0.00 C ATOM 51 CE LYS A 4 -11.919 -5.743 3.595 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.775 -4.951 4.499 1.00 0.00 N ATOM 0 H LYS A 4 -10.590 -0.230 0.908 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.588 -2.243 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.380 -2.868 0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.023 -3.954 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.761 -4.117 2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.153 -3.071 2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.589 -4.731 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.201 -5.770 1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.396 -6.705 3.405 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.971 -5.949 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.924 -5.476 5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.313 -4.043 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.693 -4.775 4.042 1.00 0.00 H new ATOM 65 N HIS A 5 -8.734 -0.370 -0.814 1.00 0.00 N ATOM 66 CA HIS A 5 -8.203 0.232 -2.056 1.00 0.00 C ATOM 67 C HIS A 5 -7.065 1.193 -1.597 1.00 0.00 C ATOM 68 O HIS A 5 -5.991 1.167 -2.200 1.00 0.00 O ATOM 69 CB HIS A 5 -9.298 0.862 -2.945 1.00 0.00 C ATOM 70 CG HIS A 5 -8.754 1.317 -4.295 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.820 2.622 -4.771 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.081 0.482 -5.202 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.165 2.440 -5.964 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.691 1.203 -6.312 1.00 0.00 N ATOM 0 H HIS A 5 -8.941 0.347 -0.118 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.793 -0.517 -2.734 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.097 0.137 -3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.738 1.714 -2.427 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.896 -0.571 -5.052 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.023 3.277 -6.632 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.193 0.902 -7.150 1.00 0.00 H new ATOM 82 N MET A 6 -7.298 2.062 -0.579 1.00 0.00 N ATOM 83 CA MET A 6 -6.285 2.968 -0.001 1.00 0.00 C ATOM 84 C MET A 6 -5.365 2.047 0.835 1.00 0.00 C ATOM 85 O MET A 6 -4.165 2.100 0.610 1.00 0.00 O ATOM 86 CB MET A 6 -6.879 4.158 0.799 1.00 0.00 C ATOM 87 CG MET A 6 -8.038 4.899 0.104 1.00 0.00 C ATOM 88 SD MET A 6 -7.949 6.687 0.393 1.00 0.00 S ATOM 89 CE MET A 6 -8.673 6.825 2.041 1.00 0.00 C ATOM 0 H MET A 6 -8.211 2.150 -0.134 1.00 0.00 H new ATOM 0 HA MET A 6 -5.728 3.487 -0.781 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.230 3.789 1.763 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.082 4.873 1.003 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.008 4.700 -0.967 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.990 4.516 0.473 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.683 7.871 2.348 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.694 6.442 2.023 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.080 6.245 2.748 1.00 0.00 H new ATOM 99 N PHE A 7 -5.899 1.201 1.748 1.00 0.00 N ATOM 100 CA PHE A 7 -5.110 0.227 2.543 1.00 0.00 C ATOM 101 C PHE A 7 -4.388 -0.815 1.636 1.00 0.00 C ATOM 102 O PHE A 7 -3.284 -1.240 1.981 1.00 0.00 O ATOM 103 CB PHE A 7 -6.057 -0.465 3.548 1.00 0.00 C ATOM 104 CG PHE A 7 -6.207 0.270 4.881 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.200 1.242 5.040 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.335 -0.004 5.938 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.319 1.932 6.241 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.454 0.688 7.138 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.447 1.656 7.293 1.00 0.00 C ATOM 0 H PHE A 7 -6.897 1.174 1.956 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.324 0.758 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.041 -0.568 3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.689 -1.473 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.877 1.457 4.227 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.567 -0.755 5.823 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.087 2.682 6.359 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.776 0.476 7.952 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.540 2.191 8.227 1.00 0.00 H new ATOM 119 N ASP A 8 -5.010 -1.224 0.502 1.00 0.00 N ATOM 120 CA ASP A 8 -4.388 -2.168 -0.477 1.00 0.00 C ATOM 121 C ASP A 8 -3.129 -1.492 -1.110 1.00 0.00 C ATOM 122 O ASP A 8 -2.059 -2.105 -1.153 1.00 0.00 O ATOM 123 CB ASP A 8 -5.430 -2.541 -1.558 1.00 0.00 C ATOM 124 CG ASP A 8 -5.047 -3.726 -2.454 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.509 -3.596 -3.553 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.369 -4.932 -1.887 1.00 0.00 O ATOM 0 H ASP A 8 -5.946 -0.917 0.237 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.072 -3.084 0.023 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.375 -2.769 -1.065 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.602 -1.670 -2.190 1.00 0.00 H new ATOM 132 N ARG A 9 -3.292 -0.226 -1.580 1.00 0.00 N ATOM 133 CA ARG A 9 -2.196 0.592 -2.155 1.00 0.00 C ATOM 134 C ARG A 9 -1.129 0.877 -1.078 1.00 0.00 C ATOM 135 O ARG A 9 0.016 0.464 -1.256 1.00 0.00 O ATOM 136 CB ARG A 9 -2.710 1.896 -2.804 1.00 0.00 C ATOM 137 CG ARG A 9 -3.382 1.697 -4.182 1.00 0.00 C ATOM 138 CD ARG A 9 -3.970 2.999 -4.761 1.00 0.00 C ATOM 139 NE ARG A 9 -4.423 2.802 -6.159 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.910 3.779 -6.949 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.062 5.044 -6.561 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.259 3.463 -8.183 1.00 0.00 N ATOM 0 H ARG A 9 -4.191 0.255 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.737 0.015 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.424 2.367 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.874 2.586 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.650 1.293 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.176 0.956 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.808 3.329 -4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.219 3.788 -4.726 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.362 1.862 -6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.803 5.322 -5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.437 5.735 -7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.156 2.503 -8.512 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.631 4.179 -8.807 1.00 0.00 H new ATOM 155 N ILE A 10 -1.502 1.517 0.046 1.00 0.00 N ATOM 156 CA ILE A 10 -0.598 1.809 1.208 1.00 0.00 C ATOM 157 C ILE A 10 0.266 0.576 1.639 1.00 0.00 C ATOM 158 O ILE A 10 1.466 0.712 1.894 1.00 0.00 O ATOM 159 CB ILE A 10 -1.519 2.415 2.313 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.954 3.856 1.931 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.001 2.347 3.759 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.179 4.379 2.675 1.00 0.00 C ATOM 0 H ILE A 10 -2.453 1.857 0.189 1.00 0.00 H new ATOM 0 HA ILE A 10 0.180 2.530 0.954 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.384 1.752 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.119 4.532 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.158 3.886 0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.732 2.800 4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.847 1.306 4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.057 2.887 3.833 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.404 5.392 2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.032 3.732 2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.978 4.388 3.746 1.00 0.00 H new ATOM 174 N GLY A 11 -0.385 -0.603 1.695 1.00 0.00 N ATOM 175 CA GLY A 11 0.261 -1.892 2.014 1.00 0.00 C ATOM 176 C GLY A 11 1.418 -2.337 1.081 1.00 0.00 C ATOM 177 O GLY A 11 2.230 -3.164 1.496 1.00 0.00 O ATOM 0 H GLY A 11 -1.386 -0.688 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.646 -1.838 3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.504 -2.669 2.003 1.00 0.00 H new ATOM 181 N LYS A 12 1.408 -1.871 -0.183 1.00 0.00 N ATOM 182 CA LYS A 12 2.459 -2.124 -1.200 1.00 0.00 C ATOM 183 C LYS A 12 2.783 -0.828 -2.033 1.00 0.00 C ATOM 184 O LYS A 12 2.942 -0.858 -3.258 1.00 0.00 O ATOM 185 CB LYS A 12 2.176 -3.374 -2.086 1.00 0.00 C ATOM 186 CG LYS A 12 2.185 -4.743 -1.364 1.00 0.00 C ATOM 187 CD LYS A 12 1.943 -5.964 -2.276 1.00 0.00 C ATOM 188 CE LYS A 12 3.117 -6.311 -3.213 1.00 0.00 C ATOM 189 NZ LYS A 12 2.834 -7.520 -4.007 1.00 0.00 N ATOM 0 H LYS A 12 0.649 -1.291 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 12 3.367 -2.378 -0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.203 -3.244 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.918 -3.403 -2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.146 -4.867 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.421 -4.732 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.727 -6.830 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.056 -5.778 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.311 -5.472 -3.882 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.021 -6.464 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.644 -7.726 -4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.673 -8.325 -3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.985 -7.364 -4.587 1.00 0.00 H new ATOM 202 N ASP A 13 2.926 0.310 -1.324 1.00 0.00 N ATOM 203 CA ASP A 13 3.285 1.642 -1.868 1.00 0.00 C ATOM 204 C ASP A 13 4.349 2.116 -0.896 1.00 0.00 C ATOM 205 O ASP A 13 5.471 2.349 -1.345 1.00 0.00 O ATOM 206 CB ASP A 13 2.103 2.591 -2.058 1.00 0.00 C ATOM 207 CG ASP A 13 2.374 3.804 -2.953 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.774 4.886 -2.524 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.124 3.539 -4.275 1.00 0.00 O ATOM 0 H ASP A 13 2.789 0.330 -0.313 1.00 0.00 H new ATOM 0 HA ASP A 13 3.650 1.601 -2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.270 2.028 -2.480 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.783 2.947 -1.079 1.00 0.00 H new ATOM 215 N VAL A 14 3.991 2.358 0.383 1.00 0.00 N ATOM 216 CA VAL A 14 5.012 2.735 1.399 1.00 0.00 C ATOM 217 C VAL A 14 5.339 1.508 2.329 1.00 0.00 C ATOM 218 O VAL A 14 5.384 1.502 3.560 1.00 0.00 O ATOM 219 CB VAL A 14 4.756 4.084 2.081 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.711 5.199 1.024 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.496 4.078 2.964 1.00 0.00 C ATOM 0 H VAL A 14 3.035 2.303 0.735 1.00 0.00 H new ATOM 0 HA VAL A 14 5.948 2.957 0.886 1.00 0.00 H new ATOM 0 HB VAL A 14 5.586 4.277 2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.529 6.156 1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.663 5.237 0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.909 4.995 0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.367 5.059 3.420 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.624 3.844 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.603 3.326 3.746 1.00 0.00 H new ATOM 231 N TYR A 15 5.612 0.488 1.536 1.00 0.00 N ATOM 232 CA TYR A 15 6.031 -0.879 1.845 1.00 0.00 C ATOM 233 C TYR A 15 6.920 -1.219 0.608 1.00 0.00 C ATOM 234 O TYR A 15 8.002 -1.767 0.817 1.00 0.00 O ATOM 235 CB TYR A 15 4.881 -1.855 2.134 1.00 0.00 C ATOM 236 CG TYR A 15 5.359 -3.291 2.396 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.886 -3.632 3.645 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.384 -4.230 1.358 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.419 -4.900 3.859 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.918 -5.497 1.574 1.00 0.00 C ATOM 241 CZ TYR A 15 6.432 -5.835 2.825 1.00 0.00 C ATOM 242 OH TYR A 15 6.977 -7.077 3.031 1.00 0.00 O ATOM 0 H TYR A 15 5.537 0.610 0.526 1.00 0.00 H new ATOM 0 HA TYR A 15 6.569 -0.973 2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.322 -1.501 3.000 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.193 -1.856 1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.880 -2.909 4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.988 -3.971 0.387 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.823 -5.160 4.827 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.934 -6.219 0.771 1.00 0.00 H new ATOM 0 HH TYR A 15 6.904 -7.606 2.210 1.00 0.00 H new ATOM 252 N ASP A 16 6.460 -0.985 -0.659 1.00 0.00 N ATOM 253 CA ASP A 16 7.288 -1.216 -1.866 1.00 0.00 C ATOM 254 C ASP A 16 8.406 -0.124 -1.910 1.00 0.00 C ATOM 255 O ASP A 16 9.559 -0.475 -2.176 1.00 0.00 O ATOM 256 CB ASP A 16 6.423 -1.369 -3.125 1.00 0.00 C ATOM 257 CG ASP A 16 7.173 -1.842 -4.376 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.346 -3.028 -4.653 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.626 -0.795 -5.138 1.00 0.00 O ATOM 0 H ASP A 16 5.522 -0.638 -0.861 1.00 0.00 H new ATOM 0 HA ASP A 16 7.805 -2.175 -1.823 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.621 -2.076 -2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.953 -0.410 -3.343 1.00 0.00 H new ATOM 265 N LYS A 17 8.080 1.174 -1.668 1.00 0.00 N ATOM 266 CA LYS A 17 9.093 2.259 -1.610 1.00 0.00 C ATOM 267 C LYS A 17 9.981 2.136 -0.299 1.00 0.00 C ATOM 268 O LYS A 17 11.059 2.731 -0.237 1.00 0.00 O ATOM 269 CB LYS A 17 8.416 3.655 -1.677 1.00 0.00 C ATOM 270 CG LYS A 17 7.769 4.006 -3.037 1.00 0.00 C ATOM 271 CD LYS A 17 6.972 5.327 -3.004 1.00 0.00 C ATOM 272 CE LYS A 17 6.394 5.771 -4.363 1.00 0.00 C ATOM 273 NZ LYS A 17 5.310 4.899 -4.856 1.00 0.00 N ATOM 0 H LYS A 17 7.124 1.493 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 17 9.745 2.153 -2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.650 3.707 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.161 4.415 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.548 4.077 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.105 3.195 -3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.152 5.222 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.621 6.117 -2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.017 6.790 -4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.196 5.792 -5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.968 5.254 -5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.670 3.930 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.527 4.897 -4.171 1.00 0.00 H new ATOM 286 N VAL A 18 9.512 1.369 0.725 1.00 0.00 N ATOM 287 CA VAL A 18 10.217 1.092 2.004 1.00 0.00 C ATOM 288 C VAL A 18 11.258 -0.040 1.801 1.00 0.00 C ATOM 289 O VAL A 18 12.429 0.156 2.140 1.00 0.00 O ATOM 290 CB VAL A 18 9.223 0.939 3.204 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.775 0.277 4.472 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.529 2.262 3.580 1.00 0.00 C ATOM 0 H VAL A 18 8.601 0.912 0.678 1.00 0.00 H new ATOM 0 HA VAL A 18 10.808 1.956 2.307 1.00 0.00 H new ATOM 0 HB VAL A 18 8.495 0.237 2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.992 0.230 5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.114 -0.732 4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.612 0.862 4.853 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.852 2.093 4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.280 2.999 3.863 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.963 2.631 2.725 1.00 0.00 H new ATOM 302 N LYS A 19 10.839 -1.207 1.273 1.00 0.00 N ATOM 303 CA LYS A 19 11.751 -2.342 0.973 1.00 0.00 C ATOM 304 C LYS A 19 12.854 -2.009 -0.107 1.00 0.00 C ATOM 305 O LYS A 19 13.844 -2.739 -0.207 1.00 0.00 O ATOM 306 CB LYS A 19 10.856 -3.543 0.551 1.00 0.00 C ATOM 307 CG LYS A 19 11.528 -4.930 0.412 1.00 0.00 C ATOM 308 CD LYS A 19 12.090 -5.516 1.728 1.00 0.00 C ATOM 309 CE LYS A 19 12.711 -6.922 1.599 1.00 0.00 C ATOM 310 NZ LYS A 19 11.711 -7.984 1.372 1.00 0.00 N ATOM 0 H LYS A 19 9.864 -1.395 1.041 1.00 0.00 H new ATOM 0 HA LYS A 19 12.331 -2.582 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.050 -3.633 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.395 -3.297 -0.405 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.801 -5.630 0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.340 -4.853 -0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.846 -4.835 2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.287 -5.556 2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.424 -6.922 0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.272 -7.148 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.192 -8.903 1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.044 -8.009 2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.192 -7.790 0.492 1.00 0.00 H new ATOM 323 N GLU A 20 12.682 -0.914 -0.888 1.00 0.00 N ATOM 324 CA GLU A 20 13.633 -0.439 -1.907 1.00 0.00 C ATOM 325 C GLU A 20 14.720 0.474 -1.296 1.00 0.00 C ATOM 326 O GLU A 20 15.904 0.141 -1.285 1.00 0.00 O ATOM 327 CB GLU A 20 12.820 0.155 -3.075 1.00 0.00 C ATOM 328 CG GLU A 20 13.628 0.541 -4.330 1.00 0.00 C ATOM 329 CD GLU A 20 12.744 1.084 -5.455 1.00 0.00 C ATOM 330 OE1 GLU A 20 12.288 0.381 -6.356 1.00 0.00 O ATOM 331 OE2 GLU A 20 12.523 2.433 -5.337 1.00 0.00 O ATOM 0 H GLU A 20 11.852 -0.325 -0.819 1.00 0.00 H new ATOM 0 HA GLU A 20 14.222 -1.258 -2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.057 -0.567 -3.366 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.299 1.042 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.371 1.292 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.172 -0.332 -4.690 1.00 0.00 H new HETATM 339 N NH2 A 21 14.331 1.576 -0.685 1.00 0.00 N TER 342 NH2 A 21