USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 263 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 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.03) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.0111 F(o=-1.4!,f=-0.011) USER MOD Single : A 11 LYS NZ :NH3+ 145:sc= -0.319 (180deg=-1.54!) USER MOD Single : A 14 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.18) USER MOD Single : A 15 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.16) USER MOD Single : A 17 THR OG1 : rot 99:sc= 1.22 USER MOD Single : A 18 SER OG : rot -64:sc= -0.862! USER MOD Single : A 24 GLN : amide:sc= -0.0539 X(o=-0.054,f=-0.057) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.393 F(o=-1.7,f=-0.39) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 41.881 -36.750 16.805 1.00 0.00 N ATOM 2 CA ASN A 1 40.996 -35.666 16.291 1.00 0.00 C ATOM 3 C ASN A 1 39.596 -35.827 16.887 1.00 0.00 C ATOM 4 O ASN A 1 38.686 -36.285 16.228 1.00 0.00 O ATOM 5 CB ASN A 1 40.914 -35.754 14.766 1.00 0.00 C ATOM 6 CG ASN A 1 40.150 -34.543 14.226 1.00 0.00 C ATOM 7 OD1 ASN A 1 39.008 -34.658 13.830 1.00 0.00 O ATOM 8 ND2 ASN A 1 40.738 -33.378 14.195 1.00 0.00 N ATOM 0 H1 ASN A 1 42.833 -36.642 16.401 1.00 0.00 H new ATOM 0 H2 ASN A 1 41.936 -36.691 17.842 1.00 0.00 H new ATOM 0 H3 ASN A 1 41.492 -37.675 16.532 1.00 0.00 H new ATOM 0 HA ASN A 1 41.404 -34.697 16.577 1.00 0.00 H new ATOM 0 HB2 ASN A 1 41.916 -35.786 14.338 1.00 0.00 H new ATOM 0 HB3 ASN A 1 40.412 -36.675 14.471 1.00 0.00 H new ATOM 0 HD21 ASN A 1 40.238 -32.564 13.838 1.00 0.00 H new ATOM 0 HD22 ASN A 1 41.697 -33.282 14.528 1.00 0.00 H new ATOM 17 N GLU A 2 39.429 -35.448 18.132 1.00 0.00 N ATOM 18 CA GLU A 2 38.096 -35.564 18.811 1.00 0.00 C ATOM 19 C GLU A 2 37.376 -36.845 18.368 1.00 0.00 C ATOM 20 O GLU A 2 37.995 -37.868 18.153 1.00 0.00 O ATOM 21 CB GLU A 2 37.238 -34.330 18.495 1.00 0.00 C ATOM 22 CG GLU A 2 37.011 -34.189 16.984 1.00 0.00 C ATOM 23 CD GLU A 2 35.939 -33.128 16.731 1.00 0.00 C ATOM 24 OE1 GLU A 2 36.147 -31.996 17.137 1.00 0.00 O ATOM 25 OE2 GLU A 2 34.929 -33.464 16.137 1.00 0.00 O ATOM 0 H GLU A 2 40.169 -35.058 18.715 1.00 0.00 H new ATOM 0 HA GLU A 2 38.255 -35.616 19.888 1.00 0.00 H new ATOM 0 HB2 GLU A 2 36.278 -34.410 19.004 1.00 0.00 H new ATOM 0 HB3 GLU A 2 37.728 -33.435 18.878 1.00 0.00 H new ATOM 0 HG2 GLU A 2 37.941 -33.908 16.490 1.00 0.00 H new ATOM 0 HG3 GLU A 2 36.701 -35.144 16.560 1.00 0.00 H new ATOM 32 N LEU A 3 36.077 -36.802 18.225 1.00 0.00 N ATOM 33 CA LEU A 3 35.345 -38.025 17.790 1.00 0.00 C ATOM 34 C LEU A 3 35.517 -38.201 16.281 1.00 0.00 C ATOM 35 O LEU A 3 36.245 -37.470 15.640 1.00 0.00 O ATOM 36 CB LEU A 3 33.846 -37.904 18.117 1.00 0.00 C ATOM 37 CG LEU A 3 33.618 -37.478 19.588 1.00 0.00 C ATOM 38 CD1 LEU A 3 34.579 -38.237 20.514 1.00 0.00 C ATOM 39 CD2 LEU A 3 33.818 -35.954 19.776 1.00 0.00 C ATOM 0 H LEU A 3 35.497 -35.980 18.389 1.00 0.00 H new ATOM 0 HA LEU A 3 35.752 -38.886 18.320 1.00 0.00 H new ATOM 0 HB2 LEU A 3 33.385 -37.175 17.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 33.354 -38.859 17.934 1.00 0.00 H new ATOM 0 HG LEU A 3 32.588 -37.723 19.846 1.00 0.00 H new ATOM 0 HD11 LEU A 3 34.409 -37.929 21.546 1.00 0.00 H new ATOM 0 HD12 LEU A 3 34.403 -39.309 20.422 1.00 0.00 H new ATOM 0 HD13 LEU A 3 35.608 -38.013 20.233 1.00 0.00 H new ATOM 0 HD21 LEU A 3 33.650 -35.691 20.820 1.00 0.00 H new ATOM 0 HD22 LEU A 3 34.835 -35.683 19.493 1.00 0.00 H new ATOM 0 HD23 LEU A 3 33.110 -35.414 19.147 1.00 0.00 H new ATOM 51 N ASP A 4 34.850 -39.167 15.706 1.00 0.00 N ATOM 52 CA ASP A 4 34.974 -39.391 14.235 1.00 0.00 C ATOM 53 C ASP A 4 33.695 -40.046 13.712 1.00 0.00 C ATOM 54 O ASP A 4 33.733 -40.918 12.866 1.00 0.00 O ATOM 55 CB ASP A 4 36.170 -40.304 13.955 1.00 0.00 C ATOM 56 CG ASP A 4 36.066 -41.562 14.820 1.00 0.00 C ATOM 57 OD1 ASP A 4 34.983 -41.831 15.312 1.00 0.00 O ATOM 58 OD2 ASP A 4 37.072 -42.235 14.974 1.00 0.00 O ATOM 0 H ASP A 4 34.225 -39.811 16.191 1.00 0.00 H new ATOM 0 HA ASP A 4 35.125 -38.436 13.732 1.00 0.00 H new ATOM 0 HB2 ASP A 4 36.194 -40.576 12.900 1.00 0.00 H new ATOM 0 HB3 ASP A 4 37.100 -39.778 14.170 1.00 0.00 H new ATOM 63 N VAL A 5 32.562 -39.623 14.214 1.00 0.00 N ATOM 64 CA VAL A 5 31.252 -40.194 13.769 1.00 0.00 C ATOM 65 C VAL A 5 30.415 -39.059 13.155 1.00 0.00 C ATOM 66 O VAL A 5 30.626 -37.901 13.457 1.00 0.00 O ATOM 67 CB VAL A 5 30.521 -40.790 14.994 1.00 0.00 C ATOM 68 CG1 VAL A 5 30.858 -42.278 15.137 1.00 0.00 C ATOM 69 CG2 VAL A 5 30.961 -40.056 16.267 1.00 0.00 C ATOM 0 H VAL A 5 32.488 -38.895 14.924 1.00 0.00 H new ATOM 0 HA VAL A 5 31.404 -40.980 13.029 1.00 0.00 H new ATOM 0 HB VAL A 5 29.447 -40.673 14.851 1.00 0.00 H new ATOM 0 HG11 VAL A 5 30.338 -42.687 16.003 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.543 -42.810 14.239 1.00 0.00 H new ATOM 0 HG13 VAL A 5 31.933 -42.396 15.270 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.444 -40.479 17.128 1.00 0.00 H new ATOM 0 HG22 VAL A 5 32.037 -40.169 16.399 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.715 -38.998 16.180 1.00 0.00 H new ATOM 79 N PRO A 6 29.475 -39.381 12.299 1.00 0.00 N ATOM 80 CA PRO A 6 28.609 -38.356 11.643 1.00 0.00 C ATOM 81 C PRO A 6 27.631 -37.713 12.636 1.00 0.00 C ATOM 82 O PRO A 6 26.556 -37.281 12.270 1.00 0.00 O ATOM 83 CB PRO A 6 27.856 -39.148 10.561 1.00 0.00 C ATOM 84 CG PRO A 6 27.840 -40.560 11.059 1.00 0.00 C ATOM 85 CD PRO A 6 29.134 -40.746 11.859 1.00 0.00 C ATOM 0 HA PRO A 6 29.189 -37.527 11.238 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.844 -38.766 10.424 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.358 -39.075 9.596 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.966 -40.742 11.684 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.791 -41.265 10.229 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.987 -41.415 12.707 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.925 -41.178 11.246 1.00 0.00 H new ATOM 93 N GLU A 7 28.000 -37.638 13.887 1.00 0.00 N ATOM 94 CA GLU A 7 27.094 -37.013 14.889 1.00 0.00 C ATOM 95 C GLU A 7 26.829 -35.566 14.477 1.00 0.00 C ATOM 96 O GLU A 7 25.812 -34.990 14.801 1.00 0.00 O ATOM 97 CB GLU A 7 27.754 -37.041 16.270 1.00 0.00 C ATOM 98 CG GLU A 7 29.175 -36.487 16.167 1.00 0.00 C ATOM 99 CD GLU A 7 29.828 -36.492 17.550 1.00 0.00 C ATOM 100 OE1 GLU A 7 29.640 -37.460 18.268 1.00 0.00 O ATOM 101 OE2 GLU A 7 30.503 -35.527 17.869 1.00 0.00 O ATOM 0 H GLU A 7 28.887 -37.982 14.256 1.00 0.00 H new ATOM 0 HA GLU A 7 26.155 -37.565 14.933 1.00 0.00 H new ATOM 0 HB2 GLU A 7 27.171 -36.448 16.975 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.777 -38.061 16.653 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.762 -37.090 15.474 1.00 0.00 H new ATOM 0 HG3 GLU A 7 29.153 -35.473 15.768 1.00 0.00 H new ATOM 108 N GLN A 8 27.745 -34.983 13.756 1.00 0.00 N ATOM 109 CA GLN A 8 27.565 -33.580 13.307 1.00 0.00 C ATOM 110 C GLN A 8 26.602 -33.550 12.120 1.00 0.00 C ATOM 111 O GLN A 8 25.574 -32.905 12.158 1.00 0.00 O ATOM 112 CB GLN A 8 28.921 -33.005 12.896 1.00 0.00 C ATOM 113 CG GLN A 8 29.996 -33.492 13.869 1.00 0.00 C ATOM 114 CD GLN A 8 31.276 -32.681 13.661 1.00 0.00 C ATOM 115 OE1 GLN A 8 31.332 -31.813 12.689 1.00 0.00 O flip ATOM 116 NE2 GLN A 8 32.234 -32.839 14.391 1.00 0.00 N flip ATOM 0 H GLN A 8 28.615 -35.423 13.458 1.00 0.00 H new ATOM 0 HA GLN A 8 27.152 -32.980 14.118 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.167 -33.315 11.880 1.00 0.00 H new ATOM 0 HB3 GLN A 8 28.881 -31.916 12.896 1.00 0.00 H new ATOM 0 HG2 GLN A 8 29.648 -33.385 14.896 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.194 -34.552 13.709 1.00 0.00 H new ATOM 0 HE21 GLN A 8 32.190 -33.518 15.151 1.00 0.00 H new ATOM 0 HE22 GLN A 8 33.083 -32.293 14.244 1.00 0.00 H new ATOM 125 N VAL A 9 26.933 -34.246 11.064 1.00 0.00 N ATOM 126 CA VAL A 9 26.048 -34.269 9.864 1.00 0.00 C ATOM 127 C VAL A 9 24.593 -34.453 10.305 1.00 0.00 C ATOM 128 O VAL A 9 23.671 -34.067 9.615 1.00 0.00 O ATOM 129 CB VAL A 9 26.468 -35.429 8.955 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.432 -35.626 7.847 1.00 0.00 C ATOM 131 CG2 VAL A 9 27.829 -35.114 8.328 1.00 0.00 C ATOM 0 H VAL A 9 27.784 -34.803 10.982 1.00 0.00 H new ATOM 0 HA VAL A 9 26.138 -33.329 9.319 1.00 0.00 H new ATOM 0 HB VAL A 9 26.536 -36.342 9.547 1.00 0.00 H new ATOM 0 HG11 VAL A 9 25.738 -36.452 7.205 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.463 -35.851 8.291 1.00 0.00 H new ATOM 0 HG13 VAL A 9 25.356 -34.715 7.254 1.00 0.00 H new ATOM 0 HG21 VAL A 9 28.131 -35.937 7.681 1.00 0.00 H new ATOM 0 HG22 VAL A 9 27.756 -34.199 7.741 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.571 -34.981 9.116 1.00 0.00 H new ATOM 141 N ASP A 10 24.383 -35.030 11.455 1.00 0.00 N ATOM 142 CA ASP A 10 22.989 -35.224 11.941 1.00 0.00 C ATOM 143 C ASP A 10 22.347 -33.854 12.162 1.00 0.00 C ATOM 144 O ASP A 10 21.437 -33.471 11.453 1.00 0.00 O ATOM 145 CB ASP A 10 23.007 -36.000 13.261 1.00 0.00 C ATOM 146 CG ASP A 10 23.477 -37.433 13.006 1.00 0.00 C ATOM 147 OD1 ASP A 10 24.215 -37.635 12.056 1.00 0.00 O ATOM 148 OD2 ASP A 10 23.090 -38.306 13.766 1.00 0.00 O ATOM 0 H ASP A 10 25.114 -35.375 12.078 1.00 0.00 H new ATOM 0 HA ASP A 10 22.417 -35.787 11.204 1.00 0.00 H new ATOM 0 HB2 ASP A 10 23.670 -35.510 13.974 1.00 0.00 H new ATOM 0 HB3 ASP A 10 22.011 -36.006 13.705 1.00 0.00 H new ATOM 153 N LYS A 11 22.808 -33.131 13.159 1.00 0.00 N ATOM 154 CA LYS A 11 22.231 -31.778 13.468 1.00 0.00 C ATOM 155 C LYS A 11 21.816 -31.068 12.171 1.00 0.00 C ATOM 156 O LYS A 11 20.791 -30.419 12.113 1.00 0.00 O ATOM 157 CB LYS A 11 23.271 -30.915 14.210 1.00 0.00 C ATOM 158 CG LYS A 11 23.423 -31.371 15.688 1.00 0.00 C ATOM 159 CD LYS A 11 24.634 -32.315 15.841 1.00 0.00 C ATOM 160 CE LYS A 11 25.919 -31.502 16.051 1.00 0.00 C ATOM 161 NZ LYS A 11 25.757 -30.597 17.224 1.00 0.00 N ATOM 0 H LYS A 11 23.565 -33.422 13.777 1.00 0.00 H new ATOM 0 HA LYS A 11 21.354 -31.914 14.101 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.234 -30.985 13.704 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.969 -29.868 14.178 1.00 0.00 H new ATOM 0 HG2 LYS A 11 23.549 -30.501 16.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.515 -31.879 16.013 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.477 -32.985 16.686 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.732 -32.940 14.953 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.763 -32.173 16.211 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.141 -30.918 15.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 26.664 -30.512 17.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.452 -29.658 16.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.041 -30.989 17.869 1.00 0.00 H new ATOM 175 N LEU A 12 22.588 -31.205 11.127 1.00 0.00 N ATOM 176 CA LEU A 12 22.210 -30.555 9.844 1.00 0.00 C ATOM 177 C LEU A 12 20.879 -31.148 9.370 1.00 0.00 C ATOM 178 O LEU A 12 19.930 -30.434 9.114 1.00 0.00 O ATOM 179 CB LEU A 12 23.316 -30.799 8.798 1.00 0.00 C ATOM 180 CG LEU A 12 24.365 -29.665 8.839 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.798 -28.375 8.211 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.789 -29.392 10.295 1.00 0.00 C ATOM 0 H LEU A 12 23.459 -31.736 11.109 1.00 0.00 H new ATOM 0 HA LEU A 12 22.097 -29.480 9.981 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.800 -31.756 8.990 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.876 -30.858 7.803 1.00 0.00 H new ATOM 0 HG LEU A 12 25.235 -29.980 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.552 -27.589 8.250 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.525 -28.565 7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.915 -28.058 8.766 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.528 -28.591 10.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.917 -29.095 10.878 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.222 -30.296 10.724 1.00 0.00 H new ATOM 194 N ILE A 13 20.795 -32.445 9.268 1.00 0.00 N ATOM 195 CA ILE A 13 19.515 -33.064 8.831 1.00 0.00 C ATOM 196 C ILE A 13 18.407 -32.579 9.765 1.00 0.00 C ATOM 197 O ILE A 13 17.381 -32.095 9.332 1.00 0.00 O ATOM 198 CB ILE A 13 19.627 -34.588 8.907 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.642 -35.075 7.870 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.264 -35.218 8.617 1.00 0.00 C ATOM 201 CD1 ILE A 13 21.011 -36.531 8.158 1.00 0.00 C ATOM 0 H ILE A 13 21.552 -33.099 9.467 1.00 0.00 H new ATOM 0 HA ILE A 13 19.290 -32.781 7.803 1.00 0.00 H new ATOM 0 HB ILE A 13 19.955 -34.878 9.905 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.224 -34.987 6.867 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.535 -34.450 7.899 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.346 -36.304 8.672 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.539 -34.871 9.353 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.934 -34.929 7.619 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.734 -36.876 7.419 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.447 -36.606 9.154 1.00 0.00 H new ATOM 0 HD13 ILE A 13 20.115 -37.150 8.107 1.00 0.00 H new ATOM 213 N GLN A 14 18.617 -32.698 11.048 1.00 0.00 N ATOM 214 CA GLN A 14 17.592 -32.237 12.019 1.00 0.00 C ATOM 215 C GLN A 14 17.363 -30.733 11.832 1.00 0.00 C ATOM 216 O GLN A 14 16.242 -30.270 11.757 1.00 0.00 O ATOM 217 CB GLN A 14 18.089 -32.512 13.438 1.00 0.00 C ATOM 218 CG GLN A 14 18.013 -34.014 13.722 1.00 0.00 C ATOM 219 CD GLN A 14 16.549 -34.431 13.876 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.054 -35.242 13.119 1.00 0.00 O ATOM 221 NE2 GLN A 14 15.831 -33.907 14.832 1.00 0.00 N ATOM 0 H GLN A 14 19.459 -33.097 11.464 1.00 0.00 H new ATOM 0 HA GLN A 14 16.655 -32.768 11.854 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.115 -32.161 13.550 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.484 -31.963 14.160 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.478 -34.572 12.909 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.567 -34.252 14.630 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.247 -33.226 15.467 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.854 -34.179 14.944 1.00 0.00 H new ATOM 230 N GLN A 15 18.420 -29.969 11.749 1.00 0.00 N ATOM 231 CA GLN A 15 18.266 -28.496 11.560 1.00 0.00 C ATOM 232 C GLN A 15 17.564 -28.230 10.226 1.00 0.00 C ATOM 233 O GLN A 15 16.500 -27.646 10.183 1.00 0.00 O ATOM 234 CB GLN A 15 19.646 -27.830 11.554 1.00 0.00 C ATOM 235 CG GLN A 15 20.178 -27.732 12.986 1.00 0.00 C ATOM 236 CD GLN A 15 19.434 -26.624 13.735 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.690 -26.892 14.657 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.605 -25.381 13.375 1.00 0.00 N ATOM 0 H GLN A 15 19.383 -30.301 11.804 1.00 0.00 H new ATOM 0 HA GLN A 15 17.672 -28.084 12.376 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.336 -28.407 10.938 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.579 -26.836 11.112 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.046 -28.684 13.500 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.248 -27.522 12.974 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.230 -25.156 12.601 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.114 -24.635 13.868 1.00 0.00 H new ATOM 247 N ALA A 16 18.143 -28.660 9.137 1.00 0.00 N ATOM 248 CA ALA A 16 17.491 -28.430 7.817 1.00 0.00 C ATOM 249 C ALA A 16 16.076 -29.000 7.858 1.00 0.00 C ATOM 250 O ALA A 16 15.168 -28.480 7.242 1.00 0.00 O ATOM 251 CB ALA A 16 18.287 -29.123 6.716 1.00 0.00 C ATOM 0 H ALA A 16 19.033 -29.157 9.105 1.00 0.00 H new ATOM 0 HA ALA A 16 17.456 -27.361 7.609 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.804 -28.950 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.300 -28.721 6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.327 -30.194 6.915 1.00 0.00 H new ATOM 257 N THR A 17 15.877 -30.052 8.601 1.00 0.00 N ATOM 258 CA THR A 17 14.513 -30.635 8.704 1.00 0.00 C ATOM 259 C THR A 17 13.674 -29.691 9.560 1.00 0.00 C ATOM 260 O THR A 17 12.590 -29.294 9.190 1.00 0.00 O ATOM 261 CB THR A 17 14.583 -32.016 9.369 1.00 0.00 C ATOM 262 OG1 THR A 17 15.126 -32.953 8.450 1.00 0.00 O ATOM 263 CG2 THR A 17 13.181 -32.468 9.791 1.00 0.00 C ATOM 0 H THR A 17 16.598 -30.532 9.140 1.00 0.00 H new ATOM 0 HA THR A 17 14.071 -30.753 7.715 1.00 0.00 H new ATOM 0 HB THR A 17 15.218 -31.956 10.253 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.077 -33.087 8.643 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.241 -33.449 10.262 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.765 -31.751 10.499 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.538 -32.526 8.913 1.00 0.00 H new ATOM 271 N SER A 18 14.181 -29.335 10.708 1.00 0.00 N ATOM 272 CA SER A 18 13.437 -28.415 11.610 1.00 0.00 C ATOM 273 C SER A 18 12.831 -27.265 10.793 1.00 0.00 C ATOM 274 O SER A 18 11.635 -27.213 10.586 1.00 0.00 O ATOM 275 CB SER A 18 14.401 -27.861 12.660 1.00 0.00 C ATOM 276 OG SER A 18 15.238 -26.881 12.061 1.00 0.00 O ATOM 0 H SER A 18 15.086 -29.645 11.061 1.00 0.00 H new ATOM 0 HA SER A 18 12.630 -28.955 12.105 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.843 -27.422 13.487 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.006 -28.667 13.076 1.00 0.00 H new ATOM 0 HG SER A 18 15.799 -27.303 11.377 1.00 0.00 H new ATOM 282 N ILE A 19 13.639 -26.347 10.328 1.00 0.00 N ATOM 283 CA ILE A 19 13.136 -25.191 9.525 1.00 0.00 C ATOM 284 C ILE A 19 11.960 -25.587 8.612 1.00 0.00 C ATOM 285 O ILE A 19 10.949 -24.917 8.580 1.00 0.00 O ATOM 286 CB ILE A 19 14.333 -24.671 8.682 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.174 -23.697 9.519 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.859 -23.939 7.418 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.745 -24.412 10.745 1.00 0.00 C ATOM 0 H ILE A 19 14.648 -26.350 10.474 1.00 0.00 H new ATOM 0 HA ILE A 19 12.754 -24.417 10.190 1.00 0.00 H new ATOM 0 HB ILE A 19 14.925 -25.537 8.387 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.985 -23.293 8.914 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.560 -22.853 9.834 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.724 -23.590 6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.274 -24.621 6.800 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.242 -23.086 7.701 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.340 -23.711 11.331 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.928 -24.794 11.357 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.375 -25.241 10.422 1.00 0.00 H new ATOM 301 N GLU A 20 12.087 -26.638 7.854 1.00 0.00 N ATOM 302 CA GLU A 20 10.978 -27.023 6.928 1.00 0.00 C ATOM 303 C GLU A 20 9.617 -26.953 7.633 1.00 0.00 C ATOM 304 O GLU A 20 8.714 -26.281 7.177 1.00 0.00 O ATOM 305 CB GLU A 20 11.210 -28.444 6.406 1.00 0.00 C ATOM 306 CG GLU A 20 12.467 -28.471 5.532 1.00 0.00 C ATOM 307 CD GLU A 20 12.158 -27.854 4.166 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.398 -28.456 3.425 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.687 -26.792 3.885 1.00 0.00 O ATOM 0 H GLU A 20 12.905 -27.247 7.832 1.00 0.00 H new ATOM 0 HA GLU A 20 10.971 -26.319 6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.321 -29.136 7.241 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.347 -28.776 5.829 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.271 -27.919 6.018 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.814 -29.497 5.408 1.00 0.00 H new ATOM 316 N ARG A 21 9.446 -27.653 8.721 1.00 0.00 N ATOM 317 CA ARG A 21 8.129 -27.635 9.421 1.00 0.00 C ATOM 318 C ARG A 21 8.062 -26.478 10.426 1.00 0.00 C ATOM 319 O ARG A 21 6.995 -26.081 10.851 1.00 0.00 O ATOM 320 CB ARG A 21 7.935 -28.961 10.163 1.00 0.00 C ATOM 321 CG ARG A 21 7.630 -30.074 9.153 1.00 0.00 C ATOM 322 CD ARG A 21 8.815 -30.253 8.195 1.00 0.00 C ATOM 323 NE ARG A 21 8.784 -31.627 7.619 1.00 0.00 N ATOM 324 CZ ARG A 21 7.896 -31.940 6.714 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.268 -31.001 6.058 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.635 -33.194 6.464 1.00 0.00 N ATOM 0 H ARG A 21 10.161 -28.237 9.156 1.00 0.00 H new ATOM 0 HA ARG A 21 7.341 -27.499 8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.833 -29.207 10.731 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.119 -28.872 10.880 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.432 -31.008 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.730 -29.828 8.589 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.767 -29.512 7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.753 -30.090 8.725 1.00 0.00 H new ATOM 0 HE ARG A 21 9.458 -32.325 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.471 -30.020 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.575 -31.248 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.124 -33.929 6.975 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.942 -33.440 5.757 1.00 0.00 H new ATOM 340 N LEU A 22 9.184 -25.941 10.821 1.00 0.00 N ATOM 341 CA LEU A 22 9.171 -24.821 11.811 1.00 0.00 C ATOM 342 C LEU A 22 8.984 -23.471 11.094 1.00 0.00 C ATOM 343 O LEU A 22 8.385 -22.563 11.627 1.00 0.00 O ATOM 344 CB LEU A 22 10.507 -24.824 12.584 1.00 0.00 C ATOM 345 CG LEU A 22 10.416 -25.739 13.823 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.040 -27.162 13.394 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.774 -25.762 14.563 1.00 0.00 C ATOM 0 H LEU A 22 10.110 -26.228 10.503 1.00 0.00 H new ATOM 0 HA LEU A 22 8.340 -24.959 12.503 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.310 -25.166 11.931 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.757 -23.809 12.893 1.00 0.00 H new ATOM 0 HG LEU A 22 9.649 -25.351 14.493 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.978 -27.803 14.274 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.075 -27.146 12.887 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.800 -27.550 12.716 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.701 -26.410 15.436 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.547 -26.140 13.894 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.032 -24.752 14.881 1.00 0.00 H new ATOM 359 N CYS A 23 9.507 -23.328 9.904 1.00 0.00 N ATOM 360 CA CYS A 23 9.379 -22.025 9.175 1.00 0.00 C ATOM 361 C CYS A 23 8.130 -22.009 8.285 1.00 0.00 C ATOM 362 O CYS A 23 7.764 -20.983 7.746 1.00 0.00 O ATOM 363 CB CYS A 23 10.620 -21.817 8.307 1.00 0.00 C ATOM 364 SG CYS A 23 12.019 -21.321 9.347 1.00 0.00 S ATOM 0 H CYS A 23 10.018 -24.055 9.403 1.00 0.00 H new ATOM 0 HA CYS A 23 9.287 -21.224 9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.860 -22.736 7.773 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.425 -21.053 7.555 1.00 0.00 H new ATOM 369 N GLN A 24 7.474 -23.121 8.114 1.00 0.00 N ATOM 370 CA GLN A 24 6.264 -23.133 7.246 1.00 0.00 C ATOM 371 C GLN A 24 5.081 -22.507 7.995 1.00 0.00 C ATOM 372 O GLN A 24 4.067 -22.185 7.408 1.00 0.00 O ATOM 373 CB GLN A 24 5.933 -24.585 6.866 1.00 0.00 C ATOM 374 CG GLN A 24 6.786 -25.019 5.664 1.00 0.00 C ATOM 375 CD GLN A 24 6.176 -24.472 4.371 1.00 0.00 C ATOM 376 OE1 GLN A 24 5.107 -24.886 3.968 1.00 0.00 O ATOM 377 NE2 GLN A 24 6.814 -23.552 3.701 1.00 0.00 N ATOM 0 H GLN A 24 7.720 -24.017 8.534 1.00 0.00 H new ATOM 0 HA GLN A 24 6.455 -22.554 6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.122 -25.244 7.714 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.874 -24.674 6.623 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.806 -24.653 5.779 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.841 -26.107 5.619 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.711 -23.205 4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.415 -23.180 2.839 1.00 0.00 H new ATOM 386 N HIS A 25 5.194 -22.342 9.287 1.00 0.00 N ATOM 387 CA HIS A 25 4.067 -21.750 10.073 1.00 0.00 C ATOM 388 C HIS A 25 4.295 -20.250 10.293 1.00 0.00 C ATOM 389 O HIS A 25 3.382 -19.529 10.646 1.00 0.00 O ATOM 390 CB HIS A 25 3.986 -22.441 11.437 1.00 0.00 C ATOM 391 CG HIS A 25 3.757 -23.915 11.246 1.00 0.00 C ATOM 392 ND1 HIS A 25 4.430 -24.862 10.514 1.00 0.00 N flip ATOM 393 CD2 HIS A 25 2.716 -24.587 11.867 1.00 0.00 C flip ATOM 394 CE1 HIS A 25 3.819 -26.102 10.678 1.00 0.00 C flip ATOM 395 NE2 HIS A 25 2.792 -25.880 11.502 1.00 0.00 N flip ATOM 0 H HIS A 25 6.018 -22.591 9.834 1.00 0.00 H new ATOM 0 HA HIS A 25 3.140 -21.893 9.517 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.908 -22.276 11.994 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.176 -22.011 12.026 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.978 -24.152 12.524 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.113 -27.042 10.234 1.00 0.00 H new ATOM 0 HE2 HIS A 25 2.144 -26.602 11.816 1.00 0.00 H new ATOM 403 N TYR A 26 5.504 -19.771 10.117 1.00 0.00 N ATOM 404 CA TYR A 26 5.782 -18.322 10.351 1.00 0.00 C ATOM 405 C TYR A 26 5.829 -17.540 9.033 1.00 0.00 C ATOM 406 O TYR A 26 5.512 -18.040 7.972 1.00 0.00 O ATOM 407 CB TYR A 26 7.131 -18.186 11.056 1.00 0.00 C ATOM 408 CG TYR A 26 7.019 -18.704 12.476 1.00 0.00 C ATOM 409 CD1 TYR A 26 6.177 -18.064 13.395 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.753 -19.830 12.870 1.00 0.00 C ATOM 411 CE1 TYR A 26 6.071 -18.550 14.705 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.644 -20.316 14.178 1.00 0.00 C ATOM 413 CZ TYR A 26 6.804 -19.676 15.095 1.00 0.00 C ATOM 414 OH TYR A 26 6.698 -20.155 16.385 1.00 0.00 O ATOM 0 H TYR A 26 6.309 -20.323 9.821 1.00 0.00 H new ATOM 0 HA TYR A 26 4.979 -17.912 10.964 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.894 -18.745 10.514 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.445 -17.142 11.063 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.610 -17.196 13.094 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.404 -20.324 12.164 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.423 -18.055 15.414 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.209 -21.186 14.479 1.00 0.00 H new ATOM 0 HH TYR A 26 7.272 -20.943 16.490 1.00 0.00 H new ATOM 424 N ILE A 27 6.217 -16.297 9.128 1.00 0.00 N ATOM 425 CA ILE A 27 6.291 -15.417 7.924 1.00 0.00 C ATOM 426 C ILE A 27 7.676 -15.541 7.280 1.00 0.00 C ATOM 427 O ILE A 27 8.619 -15.987 7.902 1.00 0.00 O ATOM 428 CB ILE A 27 6.048 -13.962 8.344 1.00 0.00 C ATOM 429 CG1 ILE A 27 4.587 -13.789 8.782 1.00 0.00 C ATOM 430 CG2 ILE A 27 6.332 -13.024 7.167 1.00 0.00 C ATOM 431 CD1 ILE A 27 4.297 -14.633 10.031 1.00 0.00 C ATOM 0 H ILE A 27 6.490 -15.847 10.002 1.00 0.00 H new ATOM 0 HA ILE A 27 5.531 -15.721 7.204 1.00 0.00 H new ATOM 0 HB ILE A 27 6.713 -13.717 9.172 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.386 -12.738 8.991 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.921 -14.086 7.972 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.157 -11.993 7.473 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.369 -13.138 6.853 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.672 -13.273 6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.257 -14.498 10.328 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.478 -15.685 9.809 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.950 -14.316 10.844 1.00 0.00 H new ATOM 443 N GLY A 28 7.784 -15.165 6.024 1.00 0.00 N ATOM 444 CA GLY A 28 9.087 -15.260 5.287 1.00 0.00 C ATOM 445 C GLY A 28 10.265 -14.985 6.226 1.00 0.00 C ATOM 446 O GLY A 28 11.242 -15.707 6.235 1.00 0.00 O ATOM 0 H GLY A 28 7.012 -14.791 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.190 -16.252 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.097 -14.545 4.464 1.00 0.00 H new ATOM 450 N TRP A 29 10.177 -13.960 7.026 1.00 0.00 N ATOM 451 CA TRP A 29 11.292 -13.667 7.968 1.00 0.00 C ATOM 452 C TRP A 29 11.308 -14.740 9.056 1.00 0.00 C ATOM 453 O TRP A 29 10.738 -14.569 10.114 1.00 0.00 O ATOM 454 CB TRP A 29 11.083 -12.294 8.610 1.00 0.00 C ATOM 455 CG TRP A 29 12.243 -11.989 9.503 1.00 0.00 C ATOM 456 CD1 TRP A 29 13.532 -11.930 9.101 1.00 0.00 C ATOM 457 CD2 TRP A 29 12.246 -11.706 10.933 1.00 0.00 C ATOM 458 NE1 TRP A 29 14.328 -11.629 10.191 1.00 0.00 N ATOM 459 CE2 TRP A 29 13.583 -11.480 11.344 1.00 0.00 C ATOM 460 CE3 TRP A 29 11.232 -11.623 11.905 1.00 0.00 C ATOM 461 CZ2 TRP A 29 13.901 -11.183 12.670 1.00 0.00 C ATOM 462 CZ3 TRP A 29 11.549 -11.325 13.240 1.00 0.00 C ATOM 463 CH2 TRP A 29 12.881 -11.105 13.622 1.00 0.00 C ATOM 0 H TRP A 29 9.387 -13.316 7.069 1.00 0.00 H new ATOM 0 HA TRP A 29 12.239 -13.665 7.428 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.991 -11.529 7.839 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.155 -12.284 9.182 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.883 -12.092 8.093 1.00 0.00 H new ATOM 0 HE1 TRP A 29 15.342 -11.529 10.148 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.203 -11.790 11.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 14.928 -11.015 12.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.762 -11.265 13.978 1.00 0.00 H new ATOM 0 HH2 TRP A 29 13.118 -10.876 14.650 1.00 0.00 H new ATOM 474 N CYS A 30 11.945 -15.853 8.799 1.00 0.00 N ATOM 475 CA CYS A 30 11.991 -16.952 9.811 1.00 0.00 C ATOM 476 C CYS A 30 13.308 -16.865 10.612 1.00 0.00 C ATOM 477 O CYS A 30 14.360 -17.162 10.081 1.00 0.00 O ATOM 478 CB CYS A 30 11.937 -18.298 9.075 1.00 0.00 C ATOM 479 SG CYS A 30 11.419 -19.599 10.224 1.00 0.00 S ATOM 0 H CYS A 30 12.438 -16.049 7.928 1.00 0.00 H new ATOM 0 HA CYS A 30 11.147 -16.861 10.495 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.240 -18.239 8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.916 -18.536 8.658 1.00 0.00 H new ATOM 484 N PRO A 31 13.277 -16.473 11.873 1.00 0.00 N ATOM 485 CA PRO A 31 14.521 -16.379 12.690 1.00 0.00 C ATOM 486 C PRO A 31 14.980 -17.770 13.147 1.00 0.00 C ATOM 487 O PRO A 31 15.291 -17.993 14.300 1.00 0.00 O ATOM 488 CB PRO A 31 14.116 -15.502 13.885 1.00 0.00 C ATOM 489 CG PRO A 31 12.635 -15.691 14.035 1.00 0.00 C ATOM 490 CD PRO A 31 12.084 -16.080 12.652 1.00 0.00 C ATOM 0 HA PRO A 31 15.360 -15.960 12.135 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.644 -15.803 14.790 1.00 0.00 H new ATOM 0 HB3 PRO A 31 14.362 -14.455 13.705 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.419 -16.468 14.768 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.165 -14.775 14.393 1.00 0.00 H new ATOM 0 HD2 PRO A 31 11.371 -16.901 12.726 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.562 -15.245 12.184 1.00 0.00 H new ATOM 498 N PHE A 32 15.008 -18.709 12.233 1.00 0.00 N ATOM 499 CA PHE A 32 15.428 -20.106 12.571 1.00 0.00 C ATOM 500 C PHE A 32 16.714 -20.446 11.815 1.00 0.00 C ATOM 501 O PHE A 32 17.599 -21.092 12.340 1.00 0.00 O ATOM 502 CB PHE A 32 14.317 -21.075 12.154 1.00 0.00 C ATOM 503 CG PHE A 32 13.156 -20.959 13.120 1.00 0.00 C ATOM 504 CD1 PHE A 32 12.404 -19.777 13.175 1.00 0.00 C ATOM 505 CD2 PHE A 32 12.831 -22.031 13.964 1.00 0.00 C ATOM 506 CE1 PHE A 32 11.333 -19.667 14.070 1.00 0.00 C ATOM 507 CE2 PHE A 32 11.757 -21.920 14.857 1.00 0.00 C ATOM 508 CZ PHE A 32 11.010 -20.738 14.910 1.00 0.00 C ATOM 0 H PHE A 32 14.755 -18.566 11.255 1.00 0.00 H new ATOM 0 HA PHE A 32 15.606 -20.191 13.643 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.985 -20.849 11.141 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.696 -22.097 12.145 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.651 -18.950 12.526 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.409 -22.943 13.926 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.756 -18.755 14.112 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.506 -22.747 15.505 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.183 -20.652 15.600 1.00 0.00 H new ATOM 518 N TRP A 33 16.826 -20.016 10.588 1.00 0.00 N ATOM 519 CA TRP A 33 18.058 -20.317 9.804 1.00 0.00 C ATOM 520 C TRP A 33 19.290 -19.948 10.633 1.00 0.00 C ATOM 521 O TRP A 33 20.246 -20.707 10.608 1.00 0.00 O ATOM 522 CB TRP A 33 18.053 -19.502 8.508 1.00 0.00 C ATOM 523 CG TRP A 33 17.007 -20.032 7.578 1.00 0.00 C ATOM 524 CD1 TRP A 33 16.921 -21.312 7.153 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.904 -19.317 6.947 1.00 0.00 C ATOM 526 NE1 TRP A 33 15.832 -21.433 6.310 1.00 0.00 N ATOM 527 CE2 TRP A 33 15.173 -20.231 6.150 1.00 0.00 C ATOM 528 CE3 TRP A 33 15.469 -17.981 6.990 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.051 -19.832 5.422 1.00 0.00 C ATOM 530 CZ3 TRP A 33 14.341 -17.576 6.259 1.00 0.00 C ATOM 531 CH2 TRP A 33 13.633 -18.500 5.477 1.00 0.00 C ATOM 532 OXT TRP A 33 19.258 -18.913 11.278 1.00 0.00 O ATOM 0 H TRP A 33 16.119 -19.470 10.095 1.00 0.00 H new ATOM 0 HA TRP A 33 18.085 -21.380 9.563 1.00 0.00 H new ATOM 0 HB2 TRP A 33 17.858 -18.453 8.729 1.00 0.00 H new ATOM 0 HB3 TRP A 33 19.033 -19.551 8.033 1.00 0.00 H new ATOM 0 HD1 TRP A 33 17.594 -22.111 7.427 1.00 0.00 H new ATOM 0 HE1 TRP A 33 15.550 -22.304 5.861 1.00 0.00 H new ATOM 0 HE3 TRP A 33 16.006 -17.261 7.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.510 -20.548 4.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 14.017 -16.547 6.299 1.00 0.00 H new ATOM 0 HH2 TRP A 33 12.765 -18.182 4.918 1.00 0.00 H new TER 543 TRP A 33