USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=5 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= -0.0241 X(o=-0.024,f=-0.05) USER MOD Single : A 1 ASN N :NH3+ 174:sc= -0.179 (180deg=-0.241) USER MOD Single : A 8 GLN : amide:sc= -0.906 K(o=-0.91,f=-0.036) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -0.316 (180deg=-1.56!) USER MOD Single : A 14 GLN : amide:sc= -0.371 K(o=-0.37,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.17) USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.794 USER MOD Single : A 18 SER OG : rot -20:sc= 0.667 USER MOD Single : A 24 GLN : amide:sc= -2.75! K(o=-2.8!,f=-0.34) USER MOD Single : A 25 HIS : no HD1:sc= -1.02 K(o=-1,f=-2!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 36.182 -35.110 11.603 1.00 0.00 N ATOM 2 CA ASN A 1 36.447 -36.044 10.472 1.00 0.00 C ATOM 3 C ASN A 1 37.381 -37.161 10.941 1.00 0.00 C ATOM 4 O ASN A 1 37.974 -37.863 10.145 1.00 0.00 O ATOM 5 CB ASN A 1 37.109 -35.281 9.323 1.00 0.00 C ATOM 6 CG ASN A 1 36.107 -34.300 8.713 1.00 0.00 C ATOM 7 OD1 ASN A 1 36.012 -33.167 9.140 1.00 0.00 O ATOM 8 ND2 ASN A 1 35.348 -34.692 7.726 1.00 0.00 N ATOM 0 H1 ASN A 1 35.631 -34.297 11.260 1.00 0.00 H new ATOM 0 H2 ASN A 1 35.645 -35.605 12.343 1.00 0.00 H new ATOM 0 H3 ASN A 1 37.085 -34.775 11.996 1.00 0.00 H new ATOM 0 HA ASN A 1 35.506 -36.474 10.130 1.00 0.00 H new ATOM 0 HB2 ASN A 1 37.984 -34.743 9.687 1.00 0.00 H new ATOM 0 HB3 ASN A 1 37.458 -35.980 8.563 1.00 0.00 H new ATOM 0 HD21 ASN A 1 34.675 -34.047 7.313 1.00 0.00 H new ATOM 0 HD22 ASN A 1 35.428 -35.644 7.368 1.00 0.00 H new ATOM 17 N GLU A 2 37.518 -37.333 12.228 1.00 0.00 N ATOM 18 CA GLU A 2 38.416 -38.405 12.741 1.00 0.00 C ATOM 19 C GLU A 2 37.949 -39.760 12.203 1.00 0.00 C ATOM 20 O GLU A 2 38.470 -40.254 11.223 1.00 0.00 O ATOM 21 CB GLU A 2 38.384 -38.407 14.270 1.00 0.00 C ATOM 22 CG GLU A 2 39.090 -37.153 14.794 1.00 0.00 C ATOM 23 CD GLU A 2 40.604 -37.314 14.638 1.00 0.00 C ATOM 24 OE1 GLU A 2 41.090 -38.410 14.863 1.00 0.00 O ATOM 25 OE2 GLU A 2 41.251 -36.337 14.295 1.00 0.00 O ATOM 0 H GLU A 2 37.048 -36.779 12.944 1.00 0.00 H new ATOM 0 HA GLU A 2 39.437 -38.222 12.407 1.00 0.00 H new ATOM 0 HB2 GLU A 2 37.353 -38.432 14.623 1.00 0.00 H new ATOM 0 HB3 GLU A 2 38.874 -39.301 14.654 1.00 0.00 H new ATOM 0 HG2 GLU A 2 38.749 -36.275 14.245 1.00 0.00 H new ATOM 0 HG3 GLU A 2 38.837 -36.992 15.842 1.00 0.00 H new ATOM 32 N LEU A 3 36.970 -40.369 12.823 1.00 0.00 N ATOM 33 CA LEU A 3 36.484 -41.690 12.322 1.00 0.00 C ATOM 34 C LEU A 3 35.383 -41.455 11.291 1.00 0.00 C ATOM 35 O LEU A 3 34.521 -42.287 11.085 1.00 0.00 O ATOM 36 CB LEU A 3 35.913 -42.539 13.474 1.00 0.00 C ATOM 37 CG LEU A 3 36.926 -42.724 14.638 1.00 0.00 C ATOM 38 CD1 LEU A 3 38.370 -42.788 14.127 1.00 0.00 C ATOM 39 CD2 LEU A 3 36.797 -41.575 15.646 1.00 0.00 C ATOM 0 H LEU A 3 36.489 -40.012 13.649 1.00 0.00 H new ATOM 0 HA LEU A 3 37.323 -42.223 11.876 1.00 0.00 H new ATOM 0 HB2 LEU A 3 35.009 -42.065 13.856 1.00 0.00 H new ATOM 0 HB3 LEU A 3 35.623 -43.517 13.091 1.00 0.00 H new ATOM 0 HG LEU A 3 36.690 -43.670 15.125 1.00 0.00 H new ATOM 0 HD11 LEU A 3 39.049 -42.918 14.970 1.00 0.00 H new ATOM 0 HD12 LEU A 3 38.477 -43.629 13.442 1.00 0.00 H new ATOM 0 HD13 LEU A 3 38.613 -41.862 13.605 1.00 0.00 H new ATOM 0 HD21 LEU A 3 37.513 -41.719 16.455 1.00 0.00 H new ATOM 0 HD22 LEU A 3 37.000 -40.628 15.146 1.00 0.00 H new ATOM 0 HD23 LEU A 3 35.786 -41.561 16.054 1.00 0.00 H new ATOM 51 N ASP A 4 35.422 -40.328 10.641 1.00 0.00 N ATOM 52 CA ASP A 4 34.394 -40.000 9.603 1.00 0.00 C ATOM 53 C ASP A 4 33.004 -40.456 10.063 1.00 0.00 C ATOM 54 O ASP A 4 32.418 -41.350 9.483 1.00 0.00 O ATOM 55 CB ASP A 4 34.751 -40.708 8.295 1.00 0.00 C ATOM 56 CG ASP A 4 33.854 -40.185 7.171 1.00 0.00 C ATOM 57 OD1 ASP A 4 32.731 -39.807 7.464 1.00 0.00 O ATOM 58 OD2 ASP A 4 34.305 -40.174 6.038 1.00 0.00 O ATOM 0 H ASP A 4 36.130 -39.607 10.783 1.00 0.00 H new ATOM 0 HA ASP A 4 34.379 -38.921 9.451 1.00 0.00 H new ATOM 0 HB2 ASP A 4 35.799 -40.535 8.049 1.00 0.00 H new ATOM 0 HB3 ASP A 4 34.624 -41.785 8.405 1.00 0.00 H new ATOM 63 N VAL A 5 32.472 -39.848 11.096 1.00 0.00 N ATOM 64 CA VAL A 5 31.118 -40.235 11.604 1.00 0.00 C ATOM 65 C VAL A 5 30.124 -39.097 11.300 1.00 0.00 C ATOM 66 O VAL A 5 30.480 -37.937 11.369 1.00 0.00 O ATOM 67 CB VAL A 5 31.203 -40.441 13.126 1.00 0.00 C ATOM 68 CG1 VAL A 5 31.676 -41.863 13.442 1.00 0.00 C ATOM 69 CG2 VAL A 5 32.196 -39.437 13.717 1.00 0.00 C ATOM 0 H VAL A 5 32.922 -39.093 11.614 1.00 0.00 H new ATOM 0 HA VAL A 5 30.783 -41.153 11.122 1.00 0.00 H new ATOM 0 HB VAL A 5 30.215 -40.289 13.561 1.00 0.00 H new ATOM 0 HG11 VAL A 5 31.732 -41.996 14.522 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.972 -42.582 13.024 1.00 0.00 H new ATOM 0 HG13 VAL A 5 32.661 -42.024 13.005 1.00 0.00 H new ATOM 0 HG21 VAL A 5 32.259 -39.580 14.796 1.00 0.00 H new ATOM 0 HG22 VAL A 5 33.179 -39.593 13.272 1.00 0.00 H new ATOM 0 HG23 VAL A 5 31.858 -38.423 13.504 1.00 0.00 H new ATOM 79 N PRO A 6 28.886 -39.411 10.979 1.00 0.00 N ATOM 80 CA PRO A 6 27.857 -38.368 10.685 1.00 0.00 C ATOM 81 C PRO A 6 27.406 -37.649 11.965 1.00 0.00 C ATOM 82 O PRO A 6 26.341 -37.069 12.020 1.00 0.00 O ATOM 83 CB PRO A 6 26.693 -39.162 10.071 1.00 0.00 C ATOM 84 CG PRO A 6 26.831 -40.544 10.629 1.00 0.00 C ATOM 85 CD PRO A 6 28.329 -40.772 10.856 1.00 0.00 C ATOM 0 HA PRO A 6 28.236 -37.587 10.025 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.732 -38.723 10.337 1.00 0.00 H new ATOM 0 HB3 PRO A 6 26.750 -39.168 8.983 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.277 -40.643 11.563 1.00 0.00 H new ATOM 0 HG3 PRO A 6 26.426 -41.284 9.939 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.511 -41.360 11.756 1.00 0.00 H new ATOM 0 HD3 PRO A 6 28.780 -41.314 10.025 1.00 0.00 H new ATOM 93 N GLU A 7 28.212 -37.688 12.990 1.00 0.00 N ATOM 94 CA GLU A 7 27.836 -37.011 14.262 1.00 0.00 C ATOM 95 C GLU A 7 27.510 -35.544 13.958 1.00 0.00 C ATOM 96 O GLU A 7 26.825 -34.875 14.705 1.00 0.00 O ATOM 97 CB GLU A 7 29.023 -37.113 15.254 1.00 0.00 C ATOM 98 CG GLU A 7 28.528 -37.514 16.651 1.00 0.00 C ATOM 99 CD GLU A 7 29.625 -37.239 17.683 1.00 0.00 C ATOM 100 OE1 GLU A 7 30.770 -37.547 17.399 1.00 0.00 O ATOM 101 OE2 GLU A 7 29.300 -36.722 18.740 1.00 0.00 O ATOM 0 H GLU A 7 29.116 -38.160 13.001 1.00 0.00 H new ATOM 0 HA GLU A 7 26.962 -37.484 14.710 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.743 -37.847 14.893 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.542 -36.156 15.307 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.628 -36.953 16.904 1.00 0.00 H new ATOM 0 HG3 GLU A 7 28.260 -38.570 16.663 1.00 0.00 H new ATOM 108 N GLN A 8 28.006 -35.052 12.856 1.00 0.00 N ATOM 109 CA GLN A 8 27.750 -33.640 12.469 1.00 0.00 C ATOM 110 C GLN A 8 26.553 -33.577 11.518 1.00 0.00 C ATOM 111 O GLN A 8 25.595 -32.869 11.760 1.00 0.00 O ATOM 112 CB GLN A 8 28.995 -33.087 11.781 1.00 0.00 C ATOM 113 CG GLN A 8 30.246 -33.591 12.504 1.00 0.00 C ATOM 114 CD GLN A 8 31.461 -32.773 12.061 1.00 0.00 C ATOM 115 OE1 GLN A 8 32.522 -33.317 11.830 1.00 0.00 O ATOM 116 NE2 GLN A 8 31.351 -31.478 11.935 1.00 0.00 N ATOM 0 H GLN A 8 28.585 -35.577 12.200 1.00 0.00 H new ATOM 0 HA GLN A 8 27.526 -33.044 13.354 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.015 -33.399 10.737 1.00 0.00 H new ATOM 0 HB3 GLN A 8 28.973 -31.997 11.787 1.00 0.00 H new ATOM 0 HG2 GLN A 8 30.113 -33.508 13.583 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.405 -34.646 12.283 1.00 0.00 H new ATOM 0 HE21 GLN A 8 30.460 -31.021 12.129 1.00 0.00 H new ATOM 0 HE22 GLN A 8 32.156 -30.924 11.643 1.00 0.00 H new ATOM 125 N VAL A 9 26.600 -34.308 10.437 1.00 0.00 N ATOM 126 CA VAL A 9 25.466 -34.287 9.471 1.00 0.00 C ATOM 127 C VAL A 9 24.147 -34.428 10.234 1.00 0.00 C ATOM 128 O VAL A 9 23.122 -33.926 9.819 1.00 0.00 O ATOM 129 CB VAL A 9 25.617 -35.449 8.484 1.00 0.00 C ATOM 130 CG1 VAL A 9 24.376 -35.535 7.593 1.00 0.00 C ATOM 131 CG2 VAL A 9 26.855 -35.220 7.612 1.00 0.00 C ATOM 0 H VAL A 9 27.376 -34.919 10.182 1.00 0.00 H new ATOM 0 HA VAL A 9 25.468 -33.345 8.923 1.00 0.00 H new ATOM 0 HB VAL A 9 25.728 -36.381 9.039 1.00 0.00 H new ATOM 0 HG11 VAL A 9 24.488 -36.363 6.893 1.00 0.00 H new ATOM 0 HG12 VAL A 9 23.494 -35.700 8.212 1.00 0.00 H new ATOM 0 HG13 VAL A 9 24.261 -34.604 7.039 1.00 0.00 H new ATOM 0 HG21 VAL A 9 26.963 -36.046 6.909 1.00 0.00 H new ATOM 0 HG22 VAL A 9 26.744 -34.287 7.060 1.00 0.00 H new ATOM 0 HG23 VAL A 9 27.741 -35.164 8.245 1.00 0.00 H new ATOM 141 N ASP A 10 24.168 -35.095 11.354 1.00 0.00 N ATOM 142 CA ASP A 10 22.915 -35.247 12.146 1.00 0.00 C ATOM 143 C ASP A 10 22.384 -33.855 12.490 1.00 0.00 C ATOM 144 O ASP A 10 21.388 -33.416 11.954 1.00 0.00 O ATOM 145 CB ASP A 10 23.210 -36.015 13.435 1.00 0.00 C ATOM 146 CG ASP A 10 23.869 -37.352 13.095 1.00 0.00 C ATOM 147 OD1 ASP A 10 23.995 -37.647 11.918 1.00 0.00 O ATOM 148 OD2 ASP A 10 24.238 -38.060 14.018 1.00 0.00 O ATOM 0 H ASP A 10 24.994 -35.540 11.754 1.00 0.00 H new ATOM 0 HA ASP A 10 22.174 -35.798 11.567 1.00 0.00 H new ATOM 0 HB2 ASP A 10 23.866 -35.428 14.078 1.00 0.00 H new ATOM 0 HB3 ASP A 10 22.287 -36.183 13.989 1.00 0.00 H new ATOM 153 N LYS A 11 23.038 -33.182 13.408 1.00 0.00 N ATOM 154 CA LYS A 11 22.588 -31.816 13.842 1.00 0.00 C ATOM 155 C LYS A 11 21.973 -31.047 12.661 1.00 0.00 C ATOM 156 O LYS A 11 21.017 -30.315 12.821 1.00 0.00 O ATOM 157 CB LYS A 11 23.785 -31.017 14.389 1.00 0.00 C ATOM 158 CG LYS A 11 24.236 -31.572 15.767 1.00 0.00 C ATOM 159 CD LYS A 11 25.421 -32.547 15.595 1.00 0.00 C ATOM 160 CE LYS A 11 26.750 -31.779 15.607 1.00 0.00 C ATOM 161 NZ LYS A 11 26.856 -30.971 16.855 1.00 0.00 N ATOM 0 H LYS A 11 23.874 -33.524 13.881 1.00 0.00 H new ATOM 0 HA LYS A 11 21.836 -31.938 14.621 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.614 -31.067 13.683 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.512 -29.966 14.487 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.526 -30.749 16.420 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.403 -32.084 16.250 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.413 -33.285 16.397 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.318 -33.094 14.658 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.584 -32.477 15.543 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.812 -31.128 14.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.852 -30.917 17.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.495 -30.012 16.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.295 -31.419 17.608 1.00 0.00 H new ATOM 175 N LEU A 12 22.502 -31.214 11.478 1.00 0.00 N ATOM 176 CA LEU A 12 21.932 -30.501 10.302 1.00 0.00 C ATOM 177 C LEU A 12 20.534 -31.057 10.016 1.00 0.00 C ATOM 178 O LEU A 12 19.601 -30.318 9.772 1.00 0.00 O ATOM 179 CB LEU A 12 22.851 -30.707 9.080 1.00 0.00 C ATOM 180 CG LEU A 12 23.930 -29.604 9.010 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.321 -28.273 8.529 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.574 -29.408 10.394 1.00 0.00 C ATOM 0 H LEU A 12 23.303 -31.813 11.277 1.00 0.00 H new ATOM 0 HA LEU A 12 21.860 -29.433 10.509 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.328 -31.685 9.140 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.256 -30.698 8.167 1.00 0.00 H new ATOM 0 HG LEU A 12 24.692 -29.917 8.296 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.099 -27.511 8.487 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.891 -28.407 7.536 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.541 -27.958 9.222 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.334 -28.628 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.809 -29.115 11.113 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.036 -30.341 10.716 1.00 0.00 H new ATOM 194 N ILE A 13 20.379 -32.350 10.057 1.00 0.00 N ATOM 195 CA ILE A 13 19.038 -32.939 9.801 1.00 0.00 C ATOM 196 C ILE A 13 18.050 -32.336 10.798 1.00 0.00 C ATOM 197 O ILE A 13 17.028 -31.797 10.425 1.00 0.00 O ATOM 198 CB ILE A 13 19.099 -34.458 9.983 1.00 0.00 C ATOM 199 CG1 ILE A 13 19.986 -35.059 8.887 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.686 -35.039 9.878 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.229 -36.544 9.170 1.00 0.00 C ATOM 0 H ILE A 13 21.120 -33.022 10.256 1.00 0.00 H new ATOM 0 HA ILE A 13 18.719 -32.722 8.782 1.00 0.00 H new ATOM 0 HB ILE A 13 19.515 -34.697 10.962 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.509 -34.938 7.914 1.00 0.00 H new ATOM 0 HG13 ILE A 13 20.937 -34.528 8.844 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.727 -36.121 10.007 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.055 -34.604 10.654 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.269 -34.806 8.898 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.860 -36.965 8.387 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.725 -36.654 10.134 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.275 -37.071 9.190 1.00 0.00 H new ATOM 213 N GLN A 14 18.355 -32.412 12.063 1.00 0.00 N ATOM 214 CA GLN A 14 17.444 -31.834 13.085 1.00 0.00 C ATOM 215 C GLN A 14 17.257 -30.341 12.801 1.00 0.00 C ATOM 216 O GLN A 14 16.151 -29.844 12.737 1.00 0.00 O ATOM 217 CB GLN A 14 18.063 -32.022 14.471 1.00 0.00 C ATOM 218 CG GLN A 14 17.895 -33.478 14.913 1.00 0.00 C ATOM 219 CD GLN A 14 16.432 -33.734 15.279 1.00 0.00 C ATOM 220 OE1 GLN A 14 15.621 -32.831 15.254 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.058 -34.937 15.621 1.00 0.00 N ATOM 0 H GLN A 14 19.198 -32.851 12.432 1.00 0.00 H new ATOM 0 HA GLN A 14 16.476 -32.334 13.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.120 -31.758 14.447 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.584 -31.356 15.188 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.204 -34.150 14.112 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.537 -33.686 15.769 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.739 -35.696 15.642 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.085 -35.118 15.867 1.00 0.00 H new ATOM 230 N GLN A 15 18.335 -29.625 12.621 1.00 0.00 N ATOM 231 CA GLN A 15 18.228 -28.167 12.332 1.00 0.00 C ATOM 232 C GLN A 15 17.456 -27.968 11.027 1.00 0.00 C ATOM 233 O GLN A 15 16.407 -27.358 11.003 1.00 0.00 O ATOM 234 CB GLN A 15 19.633 -27.578 12.190 1.00 0.00 C ATOM 235 CG GLN A 15 20.281 -27.461 13.569 1.00 0.00 C ATOM 236 CD GLN A 15 19.659 -26.288 14.329 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.039 -26.475 15.357 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.798 -25.077 13.863 1.00 0.00 N ATOM 0 H GLN A 15 19.287 -29.989 12.662 1.00 0.00 H new ATOM 0 HA GLN A 15 17.703 -27.666 13.145 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.241 -28.212 11.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.581 -26.597 11.717 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.140 -28.386 14.128 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.356 -27.312 13.466 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.318 -24.919 13.000 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.386 -24.288 14.362 1.00 0.00 H new ATOM 247 N ALA A 16 17.959 -28.486 9.940 1.00 0.00 N ATOM 248 CA ALA A 16 17.237 -28.325 8.648 1.00 0.00 C ATOM 249 C ALA A 16 15.811 -28.850 8.811 1.00 0.00 C ATOM 250 O ALA A 16 14.869 -28.289 8.289 1.00 0.00 O ATOM 251 CB ALA A 16 17.955 -29.118 7.554 1.00 0.00 C ATOM 0 H ALA A 16 18.833 -29.010 9.891 1.00 0.00 H new ATOM 0 HA ALA A 16 17.214 -27.272 8.366 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.424 -28.998 6.610 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.975 -28.748 7.446 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.978 -30.173 7.826 1.00 0.00 H new ATOM 257 N THR A 17 15.641 -29.915 9.546 1.00 0.00 N ATOM 258 CA THR A 17 14.272 -30.461 9.752 1.00 0.00 C ATOM 259 C THR A 17 13.422 -29.396 10.444 1.00 0.00 C ATOM 260 O THR A 17 12.394 -28.985 9.943 1.00 0.00 O ATOM 261 CB THR A 17 14.342 -31.716 10.629 1.00 0.00 C ATOM 262 OG1 THR A 17 14.945 -32.770 9.893 1.00 0.00 O ATOM 263 CG2 THR A 17 12.932 -32.132 11.056 1.00 0.00 C ATOM 0 H THR A 17 16.389 -30.429 10.011 1.00 0.00 H new ATOM 0 HA THR A 17 13.829 -30.726 8.792 1.00 0.00 H new ATOM 0 HB THR A 17 14.936 -31.502 11.518 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.907 -32.604 9.812 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.989 -33.025 11.679 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.470 -31.323 11.622 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.332 -32.345 10.171 1.00 0.00 H new ATOM 271 N SER A 18 13.841 -28.948 11.596 1.00 0.00 N ATOM 272 CA SER A 18 13.055 -27.911 12.322 1.00 0.00 C ATOM 273 C SER A 18 12.658 -26.794 11.350 1.00 0.00 C ATOM 274 O SER A 18 11.533 -26.732 10.897 1.00 0.00 O ATOM 275 CB SER A 18 13.897 -27.326 13.459 1.00 0.00 C ATOM 276 OG SER A 18 15.170 -26.947 12.955 1.00 0.00 O ATOM 0 H SER A 18 14.693 -29.255 12.065 1.00 0.00 H new ATOM 0 HA SER A 18 12.156 -28.366 12.738 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.393 -26.462 13.892 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.013 -28.061 14.256 1.00 0.00 H new ATOM 0 HG SER A 18 15.339 -27.413 12.109 1.00 0.00 H new ATOM 282 N ILE A 19 13.575 -25.913 11.036 1.00 0.00 N ATOM 283 CA ILE A 19 13.286 -24.776 10.103 1.00 0.00 C ATOM 284 C ILE A 19 12.291 -25.196 9.006 1.00 0.00 C ATOM 285 O ILE A 19 11.281 -24.552 8.803 1.00 0.00 O ATOM 286 CB ILE A 19 14.631 -24.321 9.478 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.327 -23.320 10.408 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.415 -23.649 8.115 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.766 -24.013 11.695 1.00 0.00 C ATOM 0 H ILE A 19 14.530 -25.933 11.393 1.00 0.00 H new ATOM 0 HA ILE A 19 12.826 -23.954 10.652 1.00 0.00 H new ATOM 0 HB ILE A 19 15.248 -25.209 9.343 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.192 -22.887 9.906 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.650 -22.498 10.642 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.377 -23.342 7.704 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.938 -24.353 7.434 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.777 -22.774 8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.259 -23.292 12.347 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.893 -24.424 12.203 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.460 -24.819 11.456 1.00 0.00 H new ATOM 301 N GLU A 20 12.571 -26.250 8.293 1.00 0.00 N ATOM 302 CA GLU A 20 11.639 -26.681 7.208 1.00 0.00 C ATOM 303 C GLU A 20 10.188 -26.649 7.709 1.00 0.00 C ATOM 304 O GLU A 20 9.343 -25.992 7.137 1.00 0.00 O ATOM 305 CB GLU A 20 11.999 -28.102 6.758 1.00 0.00 C ATOM 306 CG GLU A 20 13.250 -28.062 5.873 1.00 0.00 C ATOM 307 CD GLU A 20 12.874 -27.566 4.475 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.374 -28.364 3.699 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.092 -26.396 4.203 1.00 0.00 O ATOM 0 H GLU A 20 13.401 -26.831 8.412 1.00 0.00 H new ATOM 0 HA GLU A 20 11.735 -25.996 6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.177 -28.735 7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.167 -28.542 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.999 -27.404 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.695 -29.055 5.810 1.00 0.00 H new ATOM 316 N ARG A 21 9.885 -27.366 8.759 1.00 0.00 N ATOM 317 CA ARG A 21 8.486 -27.387 9.272 1.00 0.00 C ATOM 318 C ARG A 21 8.215 -26.186 10.190 1.00 0.00 C ATOM 319 O ARG A 21 7.078 -25.829 10.423 1.00 0.00 O ATOM 320 CB ARG A 21 8.255 -28.681 10.057 1.00 0.00 C ATOM 321 CG ARG A 21 8.597 -29.892 9.180 1.00 0.00 C ATOM 322 CD ARG A 21 7.613 -29.993 8.005 1.00 0.00 C ATOM 323 NE ARG A 21 7.601 -31.395 7.488 1.00 0.00 N ATOM 324 CZ ARG A 21 6.711 -32.250 7.919 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.545 -32.430 9.201 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.987 -32.924 7.067 1.00 0.00 N ATOM 0 H ARG A 21 10.547 -27.938 9.283 1.00 0.00 H new ATOM 0 HA ARG A 21 7.807 -27.333 8.421 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.872 -28.686 10.956 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.216 -28.739 10.383 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.616 -29.801 8.803 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.558 -30.804 9.776 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.613 -29.704 8.328 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.904 -29.304 7.212 1.00 0.00 H new ATOM 0 HE ARG A 21 8.291 -31.686 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.110 -31.903 9.867 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.850 -33.097 9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.116 -32.783 6.065 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.293 -33.591 7.403 1.00 0.00 H new ATOM 340 N LEU A 22 9.235 -25.554 10.713 1.00 0.00 N ATOM 341 CA LEU A 22 9.004 -24.378 11.610 1.00 0.00 C ATOM 342 C LEU A 22 8.881 -23.093 10.776 1.00 0.00 C ATOM 343 O LEU A 22 7.997 -22.289 10.991 1.00 0.00 O ATOM 344 CB LEU A 22 10.181 -24.255 12.604 1.00 0.00 C ATOM 345 CG LEU A 22 9.883 -25.054 13.887 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.611 -26.515 13.530 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.074 -24.969 14.875 1.00 0.00 C ATOM 0 H LEU A 22 10.213 -25.799 10.560 1.00 0.00 H new ATOM 0 HA LEU A 22 8.076 -24.522 12.164 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.096 -24.624 12.142 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.349 -23.207 12.851 1.00 0.00 H new ATOM 0 HG LEU A 22 9.004 -24.625 14.368 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.400 -27.079 14.439 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.753 -26.572 12.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.486 -26.938 13.036 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.842 -25.540 15.774 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.967 -25.380 14.404 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.251 -23.927 15.143 1.00 0.00 H new ATOM 359 N CYS A 23 9.773 -22.881 9.846 1.00 0.00 N ATOM 360 CA CYS A 23 9.719 -21.635 9.030 1.00 0.00 C ATOM 361 C CYS A 23 8.613 -21.716 7.972 1.00 0.00 C ATOM 362 O CYS A 23 8.225 -20.715 7.405 1.00 0.00 O ATOM 363 CB CYS A 23 11.068 -21.432 8.342 1.00 0.00 C ATOM 364 SG CYS A 23 12.287 -20.863 9.557 1.00 0.00 S ATOM 0 H CYS A 23 10.537 -23.517 9.616 1.00 0.00 H new ATOM 0 HA CYS A 23 9.499 -20.795 9.689 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.400 -22.365 7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.972 -20.702 7.538 1.00 0.00 H new ATOM 369 N GLN A 24 8.100 -22.884 7.687 1.00 0.00 N ATOM 370 CA GLN A 24 7.028 -22.984 6.658 1.00 0.00 C ATOM 371 C GLN A 24 5.693 -22.548 7.267 1.00 0.00 C ATOM 372 O GLN A 24 4.773 -22.180 6.567 1.00 0.00 O ATOM 373 CB GLN A 24 6.932 -24.436 6.174 1.00 0.00 C ATOM 374 CG GLN A 24 8.055 -24.719 5.169 1.00 0.00 C ATOM 375 CD GLN A 24 7.715 -24.071 3.824 1.00 0.00 C ATOM 376 OE1 GLN A 24 8.438 -24.232 2.861 1.00 0.00 O ATOM 377 NE2 GLN A 24 6.640 -23.341 3.718 1.00 0.00 N ATOM 0 H GLN A 24 8.375 -23.766 8.119 1.00 0.00 H new ATOM 0 HA GLN A 24 7.263 -22.335 5.814 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.008 -25.118 7.021 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.962 -24.612 5.709 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.000 -24.327 5.544 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.183 -25.794 5.044 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.033 -23.206 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.406 -22.905 2.826 1.00 0.00 H new ATOM 386 N HIS A 25 5.584 -22.578 8.567 1.00 0.00 N ATOM 387 CA HIS A 25 4.311 -22.154 9.214 1.00 0.00 C ATOM 388 C HIS A 25 4.261 -20.627 9.253 1.00 0.00 C ATOM 389 O HIS A 25 3.205 -20.026 9.216 1.00 0.00 O ATOM 390 CB HIS A 25 4.254 -22.704 10.638 1.00 0.00 C ATOM 391 CG HIS A 25 4.278 -24.207 10.596 1.00 0.00 C ATOM 392 ND1 HIS A 25 4.305 -24.912 9.403 1.00 0.00 N ATOM 393 CD2 HIS A 25 4.283 -25.152 11.591 1.00 0.00 C ATOM 394 CE1 HIS A 25 4.324 -26.223 9.707 1.00 0.00 C ATOM 395 NE2 HIS A 25 4.312 -26.425 11.028 1.00 0.00 N ATOM 0 H HIS A 25 6.319 -22.877 9.207 1.00 0.00 H new ATOM 0 HA HIS A 25 3.462 -22.537 8.648 1.00 0.00 H new ATOM 0 HB2 HIS A 25 5.099 -22.332 11.217 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.349 -22.358 11.137 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.267 -24.940 12.650 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.346 -27.015 8.973 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.322 -27.319 11.518 1.00 0.00 H new ATOM 403 N TYR A 26 5.403 -19.996 9.323 1.00 0.00 N ATOM 404 CA TYR A 26 5.458 -18.511 9.360 1.00 0.00 C ATOM 405 C TYR A 26 5.700 -17.980 7.950 1.00 0.00 C ATOM 406 O TYR A 26 5.143 -18.462 6.984 1.00 0.00 O ATOM 407 CB TYR A 26 6.611 -18.091 10.271 1.00 0.00 C ATOM 408 CG TYR A 26 6.423 -18.707 11.641 1.00 0.00 C ATOM 409 CD1 TYR A 26 5.358 -18.294 12.452 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.311 -19.688 12.100 1.00 0.00 C ATOM 411 CE1 TYR A 26 5.183 -18.863 13.719 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.135 -20.257 13.367 1.00 0.00 C ATOM 413 CZ TYR A 26 6.070 -19.844 14.176 1.00 0.00 C ATOM 414 OH TYR A 26 5.895 -20.403 15.426 1.00 0.00 O ATOM 0 H TYR A 26 6.312 -20.457 9.356 1.00 0.00 H new ATOM 0 HA TYR A 26 4.519 -18.108 9.738 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.561 -18.412 9.844 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.648 -17.005 10.351 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.673 -17.537 12.100 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.133 -20.006 11.476 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.362 -18.544 14.345 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.820 -21.014 13.720 1.00 0.00 H new ATOM 0 HH TYR A 26 6.596 -21.068 15.588 1.00 0.00 H new ATOM 424 N ILE A 27 6.552 -17.004 7.836 1.00 0.00 N ATOM 425 CA ILE A 27 6.892 -16.418 6.499 1.00 0.00 C ATOM 426 C ILE A 27 8.343 -16.790 6.174 1.00 0.00 C ATOM 427 O ILE A 27 9.092 -17.179 7.047 1.00 0.00 O ATOM 428 CB ILE A 27 6.748 -14.888 6.555 1.00 0.00 C ATOM 429 CG1 ILE A 27 5.260 -14.505 6.575 1.00 0.00 C ATOM 430 CG2 ILE A 27 7.404 -14.255 5.320 1.00 0.00 C ATOM 431 CD1 ILE A 27 4.587 -14.995 7.867 1.00 0.00 C ATOM 0 H ILE A 27 7.039 -16.575 8.623 1.00 0.00 H new ATOM 0 HA ILE A 27 6.221 -16.805 5.732 1.00 0.00 H new ATOM 0 HB ILE A 27 7.236 -14.524 7.459 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.157 -13.423 6.494 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.757 -14.938 5.711 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.298 -13.171 5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.462 -14.515 5.296 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.918 -14.628 4.418 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.534 -14.712 7.859 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.671 -16.080 7.932 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.078 -14.541 8.728 1.00 0.00 H new ATOM 443 N GLY A 28 8.738 -16.684 4.927 1.00 0.00 N ATOM 444 CA GLY A 28 10.144 -17.037 4.533 1.00 0.00 C ATOM 445 C GLY A 28 11.127 -16.579 5.617 1.00 0.00 C ATOM 446 O GLY A 28 12.091 -17.251 5.923 1.00 0.00 O ATOM 0 H GLY A 28 8.145 -16.367 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.229 -18.114 4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.393 -16.565 3.583 1.00 0.00 H new ATOM 450 N TRP A 29 10.868 -15.449 6.215 1.00 0.00 N ATOM 451 CA TRP A 29 11.759 -14.953 7.302 1.00 0.00 C ATOM 452 C TRP A 29 11.307 -15.584 8.621 1.00 0.00 C ATOM 453 O TRP A 29 10.129 -15.648 8.909 1.00 0.00 O ATOM 454 CB TRP A 29 11.651 -13.427 7.394 1.00 0.00 C ATOM 455 CG TRP A 29 12.401 -12.933 8.592 1.00 0.00 C ATOM 456 CD1 TRP A 29 13.669 -12.461 8.575 1.00 0.00 C ATOM 457 CD2 TRP A 29 11.953 -12.853 9.977 1.00 0.00 C ATOM 458 NE1 TRP A 29 14.027 -12.096 9.861 1.00 0.00 N ATOM 459 CE2 TRP A 29 13.003 -12.319 10.760 1.00 0.00 C ATOM 460 CE3 TRP A 29 10.749 -13.187 10.621 1.00 0.00 C ATOM 461 CZ2 TRP A 29 12.863 -12.124 12.135 1.00 0.00 C ATOM 462 CZ3 TRP A 29 10.605 -12.992 12.005 1.00 0.00 C ATOM 463 CH2 TRP A 29 11.660 -12.462 12.760 1.00 0.00 C ATOM 0 H TRP A 29 10.075 -14.846 5.997 1.00 0.00 H new ATOM 0 HA TRP A 29 12.795 -15.222 7.095 1.00 0.00 H new ATOM 0 HB2 TRP A 29 12.052 -12.970 6.489 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.604 -13.132 7.463 1.00 0.00 H new ATOM 0 HD1 TRP A 29 14.299 -12.382 7.701 1.00 0.00 H new ATOM 0 HE1 TRP A 29 14.936 -11.709 10.114 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.930 -13.596 10.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 13.679 -11.715 12.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.676 -13.252 12.490 1.00 0.00 H new ATOM 0 HH2 TRP A 29 11.543 -12.315 13.824 1.00 0.00 H new ATOM 474 N CYS A 30 12.221 -16.050 9.430 1.00 0.00 N ATOM 475 CA CYS A 30 11.816 -16.668 10.725 1.00 0.00 C ATOM 476 C CYS A 30 13.009 -16.626 11.697 1.00 0.00 C ATOM 477 O CYS A 30 14.148 -16.686 11.279 1.00 0.00 O ATOM 478 CB CYS A 30 11.384 -18.123 10.485 1.00 0.00 C ATOM 479 SG CYS A 30 12.445 -18.876 9.223 1.00 0.00 S ATOM 0 H CYS A 30 13.225 -16.030 9.251 1.00 0.00 H new ATOM 0 HA CYS A 30 10.980 -16.116 11.155 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.449 -18.690 11.414 1.00 0.00 H new ATOM 0 HB3 CYS A 30 10.343 -18.155 10.165 1.00 0.00 H new ATOM 484 N PRO A 31 12.759 -16.517 12.984 1.00 0.00 N ATOM 485 CA PRO A 31 13.848 -16.461 14.010 1.00 0.00 C ATOM 486 C PRO A 31 14.545 -17.818 14.184 1.00 0.00 C ATOM 487 O PRO A 31 15.215 -18.054 15.169 1.00 0.00 O ATOM 488 CB PRO A 31 13.113 -16.062 15.300 1.00 0.00 C ATOM 489 CG PRO A 31 11.709 -16.540 15.106 1.00 0.00 C ATOM 490 CD PRO A 31 11.424 -16.434 13.606 1.00 0.00 C ATOM 0 HA PRO A 31 14.638 -15.765 13.729 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.571 -16.524 16.175 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.145 -14.984 15.456 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.597 -17.568 15.452 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.008 -15.933 15.679 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.774 -17.240 13.265 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.926 -15.496 13.359 1.00 0.00 H new ATOM 498 N PHE A 32 14.388 -18.708 13.236 1.00 0.00 N ATOM 499 CA PHE A 32 15.034 -20.056 13.336 1.00 0.00 C ATOM 500 C PHE A 32 16.185 -20.148 12.331 1.00 0.00 C ATOM 501 O PHE A 32 17.121 -20.900 12.512 1.00 0.00 O ATOM 502 CB PHE A 32 13.997 -21.136 13.029 1.00 0.00 C ATOM 503 CG PHE A 32 13.012 -21.232 14.170 1.00 0.00 C ATOM 504 CD1 PHE A 32 11.973 -20.300 14.285 1.00 0.00 C ATOM 505 CD2 PHE A 32 13.133 -22.260 15.111 1.00 0.00 C ATOM 506 CE1 PHE A 32 11.058 -20.398 15.340 1.00 0.00 C ATOM 507 CE2 PHE A 32 12.218 -22.359 16.165 1.00 0.00 C ATOM 508 CZ PHE A 32 11.180 -21.428 16.279 1.00 0.00 C ATOM 0 H PHE A 32 13.837 -18.559 12.391 1.00 0.00 H new ATOM 0 HA PHE A 32 15.424 -20.201 14.343 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.474 -20.899 12.103 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.491 -22.096 12.880 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.878 -19.506 13.560 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.934 -22.979 15.024 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.258 -19.678 15.429 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.313 -23.154 16.890 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.473 -21.504 17.092 1.00 0.00 H new ATOM 518 N TRP A 33 16.129 -19.376 11.281 1.00 0.00 N ATOM 519 CA TRP A 33 17.227 -19.401 10.270 1.00 0.00 C ATOM 520 C TRP A 33 18.516 -18.886 10.925 1.00 0.00 C ATOM 521 O TRP A 33 19.578 -19.350 10.542 1.00 0.00 O ATOM 522 CB TRP A 33 16.833 -18.491 9.090 1.00 0.00 C ATOM 523 CG TRP A 33 16.104 -19.266 8.029 1.00 0.00 C ATOM 524 CD1 TRP A 33 15.395 -20.395 8.238 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.999 -18.980 6.602 1.00 0.00 C ATOM 526 NE1 TRP A 33 14.877 -20.832 7.032 1.00 0.00 N ATOM 527 CE2 TRP A 33 15.219 -19.992 5.994 1.00 0.00 C ATOM 528 CE3 TRP A 33 16.506 -17.954 5.783 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.949 -19.987 4.625 1.00 0.00 C ATOM 530 CZ3 TRP A 33 16.236 -17.945 4.405 1.00 0.00 C ATOM 531 CH2 TRP A 33 15.459 -18.960 3.826 1.00 0.00 C ATOM 532 OXT TRP A 33 18.416 -18.037 11.796 1.00 0.00 O ATOM 0 H TRP A 33 15.369 -18.727 11.078 1.00 0.00 H new ATOM 0 HA TRP A 33 17.390 -20.415 9.906 1.00 0.00 H new ATOM 0 HB2 TRP A 33 16.202 -17.678 9.449 1.00 0.00 H new ATOM 0 HB3 TRP A 33 17.727 -18.036 8.663 1.00 0.00 H new ATOM 0 HD1 TRP A 33 15.255 -20.879 9.193 1.00 0.00 H new ATOM 0 HE1 TRP A 33 14.311 -21.674 6.924 1.00 0.00 H new ATOM 0 HE3 TRP A 33 17.107 -17.168 6.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 14.350 -20.771 4.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 16.629 -17.152 3.787 1.00 0.00 H new ATOM 0 HH2 TRP A 33 15.256 -18.948 2.765 1.00 0.00 H new TER 543 TRP A 33