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 Set 1.1: A 1 ASN : amide:sc= -0.504 K(o=-1.2,f=-2.6!) USER MOD Set 1.2: A 8 GLN : amide:sc= -0.742 K(o=-1.2,f=-4!) USER MOD Single : A 1 ASN N :NH3+ 176:sc= 0 (180deg=-0.0137) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -0.239 (180deg=-1.54!) USER MOD Single : A 14 GLN : amide:sc= -0.0761 X(o=-0.076,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.3) USER MOD Single : A 17 THR OG1 : rot 84:sc= 1.21 USER MOD Single : A 18 SER OG : rot 24:sc= 0.0167 USER MOD Single : A 24 GLN : amide:sc= -4.68! C(o=-4.7!,f=-7.5!) USER MOD Single : A 25 HIS : no HD1:sc= -3 X(o=-3,f=-2.6!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 35.692 -31.025 14.944 1.00 0.00 N ATOM 2 CA ASN A 1 35.566 -32.384 14.346 1.00 0.00 C ATOM 3 C ASN A 1 36.593 -33.321 14.985 1.00 0.00 C ATOM 4 O ASN A 1 37.266 -34.073 14.309 1.00 0.00 O ATOM 5 CB ASN A 1 35.818 -32.304 12.839 1.00 0.00 C ATOM 6 CG ASN A 1 35.552 -33.670 12.203 1.00 0.00 C ATOM 7 OD1 ASN A 1 34.758 -34.442 12.703 1.00 0.00 O ATOM 8 ND2 ASN A 1 36.187 -34.004 11.112 1.00 0.00 N ATOM 0 H1 ASN A 1 35.041 -30.372 14.463 1.00 0.00 H new ATOM 0 H2 ASN A 1 35.455 -31.067 15.956 1.00 0.00 H new ATOM 0 H3 ASN A 1 36.669 -30.685 14.832 1.00 0.00 H new ATOM 0 HA ASN A 1 34.562 -32.768 14.527 1.00 0.00 H new ATOM 0 HB2 ASN A 1 35.171 -31.550 12.391 1.00 0.00 H new ATOM 0 HB3 ASN A 1 36.846 -31.996 12.647 1.00 0.00 H new ATOM 0 HD21 ASN A 1 36.016 -34.912 10.680 1.00 0.00 H new ATOM 0 HD22 ASN A 1 36.854 -33.357 10.691 1.00 0.00 H new ATOM 17 N GLU A 2 36.720 -33.284 16.284 1.00 0.00 N ATOM 18 CA GLU A 2 37.705 -34.175 16.958 1.00 0.00 C ATOM 19 C GLU A 2 37.203 -35.620 16.897 1.00 0.00 C ATOM 20 O GLU A 2 37.967 -36.558 17.020 1.00 0.00 O ATOM 21 CB GLU A 2 37.876 -33.741 18.417 1.00 0.00 C ATOM 22 CG GLU A 2 37.885 -32.213 18.497 1.00 0.00 C ATOM 23 CD GLU A 2 38.246 -31.777 19.919 1.00 0.00 C ATOM 24 OE1 GLU A 2 37.997 -32.544 20.834 1.00 0.00 O ATOM 25 OE2 GLU A 2 38.765 -30.682 20.068 1.00 0.00 O ATOM 0 H GLU A 2 36.186 -32.677 16.905 1.00 0.00 H new ATOM 0 HA GLU A 2 38.668 -34.107 16.453 1.00 0.00 H new ATOM 0 HB2 GLU A 2 37.065 -34.143 19.025 1.00 0.00 H new ATOM 0 HB3 GLU A 2 38.806 -34.142 18.820 1.00 0.00 H new ATOM 0 HG2 GLU A 2 38.605 -31.806 17.787 1.00 0.00 H new ATOM 0 HG3 GLU A 2 36.907 -31.818 18.222 1.00 0.00 H new ATOM 32 N LEU A 3 35.926 -35.808 16.698 1.00 0.00 N ATOM 33 CA LEU A 3 35.370 -37.190 16.617 1.00 0.00 C ATOM 34 C LEU A 3 35.451 -37.664 15.166 1.00 0.00 C ATOM 35 O LEU A 3 36.167 -37.104 14.359 1.00 0.00 O ATOM 36 CB LEU A 3 33.900 -37.198 17.063 1.00 0.00 C ATOM 37 CG LEU A 3 33.726 -36.533 18.447 1.00 0.00 C ATOM 38 CD1 LEU A 3 34.785 -37.063 19.420 1.00 0.00 C ATOM 39 CD2 LEU A 3 33.834 -34.995 18.345 1.00 0.00 C ATOM 0 H LEU A 3 35.241 -35.060 16.588 1.00 0.00 H new ATOM 0 HA LEU A 3 35.943 -37.849 17.269 1.00 0.00 H new ATOM 0 HB2 LEU A 3 33.292 -36.673 16.326 1.00 0.00 H new ATOM 0 HB3 LEU A 3 33.536 -38.225 17.103 1.00 0.00 H new ATOM 0 HG LEU A 3 32.732 -36.782 18.819 1.00 0.00 H new ATOM 0 HD11 LEU A 3 34.655 -36.589 20.393 1.00 0.00 H new ATOM 0 HD12 LEU A 3 34.675 -38.142 19.525 1.00 0.00 H new ATOM 0 HD13 LEU A 3 35.779 -36.835 19.035 1.00 0.00 H new ATOM 0 HD21 LEU A 3 33.707 -34.555 19.334 1.00 0.00 H new ATOM 0 HD22 LEU A 3 34.813 -34.724 17.950 1.00 0.00 H new ATOM 0 HD23 LEU A 3 33.058 -34.619 17.679 1.00 0.00 H new ATOM 51 N ASP A 4 34.719 -38.690 14.823 1.00 0.00 N ATOM 52 CA ASP A 4 34.751 -39.191 13.418 1.00 0.00 C ATOM 53 C ASP A 4 33.454 -39.935 13.111 1.00 0.00 C ATOM 54 O ASP A 4 33.421 -40.849 12.311 1.00 0.00 O ATOM 55 CB ASP A 4 35.942 -40.134 13.237 1.00 0.00 C ATOM 56 CG ASP A 4 37.236 -39.394 13.580 1.00 0.00 C ATOM 57 OD1 ASP A 4 37.615 -39.409 14.740 1.00 0.00 O ATOM 58 OD2 ASP A 4 37.825 -38.823 12.677 1.00 0.00 O ATOM 0 H ASP A 4 34.102 -39.202 15.453 1.00 0.00 H new ATOM 0 HA ASP A 4 34.853 -38.348 12.735 1.00 0.00 H new ATOM 0 HB2 ASP A 4 35.829 -41.007 13.879 1.00 0.00 H new ATOM 0 HB3 ASP A 4 35.979 -40.497 12.210 1.00 0.00 H new ATOM 63 N VAL A 5 32.385 -39.538 13.747 1.00 0.00 N ATOM 64 CA VAL A 5 31.060 -40.190 13.522 1.00 0.00 C ATOM 65 C VAL A 5 30.113 -39.171 12.874 1.00 0.00 C ATOM 66 O VAL A 5 30.270 -37.979 13.056 1.00 0.00 O ATOM 67 CB VAL A 5 30.489 -40.617 14.881 1.00 0.00 C ATOM 68 CG1 VAL A 5 31.091 -41.959 15.304 1.00 0.00 C ATOM 69 CG2 VAL A 5 30.836 -39.556 15.929 1.00 0.00 C ATOM 0 H VAL A 5 32.373 -38.776 14.425 1.00 0.00 H new ATOM 0 HA VAL A 5 31.168 -41.059 12.873 1.00 0.00 H new ATOM 0 HB VAL A 5 29.407 -40.720 14.799 1.00 0.00 H new ATOM 0 HG11 VAL A 5 30.680 -42.254 16.269 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.849 -42.717 14.559 1.00 0.00 H new ATOM 0 HG13 VAL A 5 32.174 -41.863 15.385 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.432 -39.855 16.897 1.00 0.00 H new ATOM 0 HG22 VAL A 5 31.919 -39.458 16.002 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.404 -38.599 15.635 1.00 0.00 H new ATOM 79 N PRO A 6 29.130 -39.624 12.134 1.00 0.00 N ATOM 80 CA PRO A 6 28.150 -38.713 11.477 1.00 0.00 C ATOM 81 C PRO A 6 27.215 -38.070 12.509 1.00 0.00 C ATOM 82 O PRO A 6 26.160 -37.564 12.180 1.00 0.00 O ATOM 83 CB PRO A 6 27.370 -39.633 10.524 1.00 0.00 C ATOM 84 CG PRO A 6 27.484 -40.998 11.128 1.00 0.00 C ATOM 85 CD PRO A 6 28.842 -41.040 11.839 1.00 0.00 C ATOM 0 HA PRO A 6 28.632 -37.884 10.959 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.328 -39.324 10.441 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.791 -39.609 9.519 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.671 -41.182 11.831 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.423 -41.770 10.360 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.798 -41.637 12.750 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.612 -41.481 11.205 1.00 0.00 H new ATOM 93 N GLU A 7 27.602 -38.089 13.756 1.00 0.00 N ATOM 94 CA GLU A 7 26.747 -37.484 14.813 1.00 0.00 C ATOM 95 C GLU A 7 26.555 -36.001 14.486 1.00 0.00 C ATOM 96 O GLU A 7 25.450 -35.519 14.351 1.00 0.00 O ATOM 97 CB GLU A 7 27.441 -37.661 16.188 1.00 0.00 C ATOM 98 CG GLU A 7 26.478 -38.296 17.202 1.00 0.00 C ATOM 99 CD GLU A 7 27.104 -38.248 18.597 1.00 0.00 C ATOM 100 OE1 GLU A 7 28.267 -38.595 18.715 1.00 0.00 O ATOM 101 OE2 GLU A 7 26.409 -37.862 19.524 1.00 0.00 O ATOM 0 H GLU A 7 28.475 -38.499 14.087 1.00 0.00 H new ATOM 0 HA GLU A 7 25.773 -37.971 14.853 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.326 -38.288 16.077 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.780 -36.693 16.557 1.00 0.00 H new ATOM 0 HG2 GLU A 7 25.527 -37.763 17.200 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.266 -39.328 16.922 1.00 0.00 H new ATOM 108 N GLN A 8 27.629 -35.279 14.342 1.00 0.00 N ATOM 109 CA GLN A 8 27.504 -33.839 14.006 1.00 0.00 C ATOM 110 C GLN A 8 26.622 -33.712 12.762 1.00 0.00 C ATOM 111 O GLN A 8 25.611 -33.038 12.769 1.00 0.00 O ATOM 112 CB GLN A 8 28.890 -33.254 13.731 1.00 0.00 C ATOM 113 CG GLN A 8 29.890 -33.808 14.749 1.00 0.00 C ATOM 114 CD GLN A 8 31.170 -32.970 14.712 1.00 0.00 C ATOM 115 OE1 GLN A 8 32.261 -33.505 14.677 1.00 0.00 O ATOM 116 NE2 GLN A 8 31.083 -31.666 14.720 1.00 0.00 N ATOM 0 H GLN A 8 28.584 -35.624 14.442 1.00 0.00 H new ATOM 0 HA GLN A 8 27.056 -33.292 14.836 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.208 -33.505 12.719 1.00 0.00 H new ATOM 0 HB3 GLN A 8 28.856 -32.166 13.794 1.00 0.00 H new ATOM 0 HG2 GLN A 8 29.457 -33.787 15.749 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.117 -34.850 14.522 1.00 0.00 H new ATOM 0 HE21 GLN A 8 30.168 -31.216 14.749 1.00 0.00 H new ATOM 0 HE22 GLN A 8 31.930 -31.098 14.697 1.00 0.00 H new ATOM 125 N VAL A 9 26.997 -34.367 11.697 1.00 0.00 N ATOM 126 CA VAL A 9 26.185 -34.301 10.453 1.00 0.00 C ATOM 127 C VAL A 9 24.714 -34.565 10.794 1.00 0.00 C ATOM 128 O VAL A 9 23.821 -34.103 10.115 1.00 0.00 O ATOM 129 CB VAL A 9 26.688 -35.358 9.463 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.717 -35.471 8.284 1.00 0.00 C ATOM 131 CG2 VAL A 9 28.070 -34.950 8.945 1.00 0.00 C ATOM 0 H VAL A 9 27.834 -34.947 11.637 1.00 0.00 H new ATOM 0 HA VAL A 9 26.278 -33.313 10.002 1.00 0.00 H new ATOM 0 HB VAL A 9 26.753 -36.322 9.968 1.00 0.00 H new ATOM 0 HG11 VAL A 9 26.080 -36.224 7.584 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.732 -35.761 8.650 1.00 0.00 H new ATOM 0 HG13 VAL A 9 25.646 -34.509 7.777 1.00 0.00 H new ATOM 0 HG21 VAL A 9 28.430 -35.700 8.241 1.00 0.00 H new ATOM 0 HG22 VAL A 9 28.000 -33.985 8.443 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.764 -34.875 9.782 1.00 0.00 H new ATOM 141 N ASP A 10 24.452 -35.302 11.837 1.00 0.00 N ATOM 142 CA ASP A 10 23.033 -35.573 12.203 1.00 0.00 C ATOM 143 C ASP A 10 22.372 -34.250 12.597 1.00 0.00 C ATOM 144 O ASP A 10 21.471 -33.781 11.932 1.00 0.00 O ATOM 145 CB ASP A 10 22.976 -36.557 13.379 1.00 0.00 C ATOM 146 CG ASP A 10 21.585 -37.196 13.458 1.00 0.00 C ATOM 147 OD1 ASP A 10 20.758 -36.877 12.619 1.00 0.00 O ATOM 148 OD2 ASP A 10 21.371 -37.991 14.357 1.00 0.00 O ATOM 0 H ASP A 10 25.151 -35.725 12.447 1.00 0.00 H new ATOM 0 HA ASP A 10 22.507 -36.014 11.356 1.00 0.00 H new ATOM 0 HB2 ASP A 10 23.734 -37.330 13.255 1.00 0.00 H new ATOM 0 HB3 ASP A 10 23.200 -36.037 14.310 1.00 0.00 H new ATOM 153 N LYS A 11 22.807 -33.668 13.692 1.00 0.00 N ATOM 154 CA LYS A 11 22.211 -32.376 14.176 1.00 0.00 C ATOM 155 C LYS A 11 21.802 -31.494 12.985 1.00 0.00 C ATOM 156 O LYS A 11 20.842 -30.753 13.056 1.00 0.00 O ATOM 157 CB LYS A 11 23.232 -31.616 15.048 1.00 0.00 C ATOM 158 CG LYS A 11 23.335 -32.247 16.468 1.00 0.00 C ATOM 159 CD LYS A 11 24.559 -33.185 16.561 1.00 0.00 C ATOM 160 CE LYS A 11 25.811 -32.392 16.964 1.00 0.00 C ATOM 161 NZ LYS A 11 25.558 -31.668 18.243 1.00 0.00 N ATOM 0 H LYS A 11 23.557 -34.036 14.277 1.00 0.00 H new ATOM 0 HA LYS A 11 21.326 -32.607 14.770 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.210 -31.633 14.567 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.936 -30.570 15.132 1.00 0.00 H new ATOM 0 HG2 LYS A 11 23.417 -31.459 17.217 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.425 -32.805 16.690 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.368 -33.971 17.291 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.724 -33.675 15.601 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.659 -33.067 17.079 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.072 -31.682 16.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 26.440 -31.613 18.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.219 -30.707 18.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.839 -32.178 18.794 1.00 0.00 H new ATOM 175 N LEU A 12 22.500 -31.585 11.882 1.00 0.00 N ATOM 176 CA LEU A 12 22.119 -30.768 10.698 1.00 0.00 C ATOM 177 C LEU A 12 20.779 -31.281 10.163 1.00 0.00 C ATOM 178 O LEU A 12 19.876 -30.514 9.897 1.00 0.00 O ATOM 179 CB LEU A 12 23.213 -30.869 9.614 1.00 0.00 C ATOM 180 CG LEU A 12 24.267 -29.748 9.777 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.720 -28.413 9.241 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.661 -29.583 11.257 1.00 0.00 C ATOM 0 H LEU A 12 23.313 -32.187 11.753 1.00 0.00 H new ATOM 0 HA LEU A 12 22.020 -29.720 10.981 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.701 -31.842 9.675 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.757 -30.802 8.626 1.00 0.00 H new ATOM 0 HG LEU A 12 25.150 -30.031 9.204 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.474 -27.635 9.363 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.475 -28.518 8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.823 -28.139 9.796 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.403 -28.790 11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.778 -29.324 11.842 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.081 -30.518 11.628 1.00 0.00 H new ATOM 194 N ILE A 13 20.632 -32.570 10.023 1.00 0.00 N ATOM 195 CA ILE A 13 19.336 -33.109 9.529 1.00 0.00 C ATOM 196 C ILE A 13 18.229 -32.572 10.434 1.00 0.00 C ATOM 197 O ILE A 13 17.249 -32.017 9.977 1.00 0.00 O ATOM 198 CB ILE A 13 19.354 -34.638 9.586 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.370 -35.173 8.573 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.962 -35.178 9.248 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.575 -36.673 8.793 1.00 0.00 C ATOM 0 H ILE A 13 21.348 -33.267 10.228 1.00 0.00 H new ATOM 0 HA ILE A 13 19.166 -32.803 8.497 1.00 0.00 H new ATOM 0 HB ILE A 13 19.635 -34.962 10.588 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.018 -34.989 7.558 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.318 -34.647 8.682 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.975 -36.267 9.289 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.239 -34.796 9.969 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.680 -34.855 8.246 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.298 -37.051 8.071 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.947 -36.845 9.803 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.626 -37.193 8.662 1.00 0.00 H new ATOM 213 N GLN A 14 18.390 -32.724 11.720 1.00 0.00 N ATOM 214 CA GLN A 14 17.369 -32.216 12.669 1.00 0.00 C ATOM 215 C GLN A 14 17.184 -30.714 12.442 1.00 0.00 C ATOM 216 O GLN A 14 16.087 -30.236 12.234 1.00 0.00 O ATOM 217 CB GLN A 14 17.853 -32.466 14.096 1.00 0.00 C ATOM 218 CG GLN A 14 18.043 -33.967 14.316 1.00 0.00 C ATOM 219 CD GLN A 14 18.410 -34.226 15.778 1.00 0.00 C ATOM 220 OE1 GLN A 14 17.549 -34.276 16.633 1.00 0.00 O ATOM 221 NE2 GLN A 14 19.663 -34.392 16.105 1.00 0.00 N ATOM 0 H GLN A 14 19.192 -33.182 12.153 1.00 0.00 H new ATOM 0 HA GLN A 14 16.419 -32.727 12.512 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.792 -31.941 14.270 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.130 -32.072 14.810 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.128 -34.502 14.059 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.828 -34.345 13.661 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.387 -34.350 15.388 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.918 -34.563 17.078 1.00 0.00 H new ATOM 230 N GLN A 15 18.254 -29.967 12.470 1.00 0.00 N ATOM 231 CA GLN A 15 18.140 -28.498 12.241 1.00 0.00 C ATOM 232 C GLN A 15 17.482 -28.269 10.879 1.00 0.00 C ATOM 233 O GLN A 15 16.449 -27.640 10.776 1.00 0.00 O ATOM 234 CB GLN A 15 19.535 -27.863 12.259 1.00 0.00 C ATOM 235 CG GLN A 15 20.020 -27.723 13.704 1.00 0.00 C ATOM 236 CD GLN A 15 19.201 -26.647 14.422 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.639 -26.894 15.470 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.110 -25.456 13.897 1.00 0.00 N ATOM 0 H GLN A 15 19.200 -30.309 12.641 1.00 0.00 H new ATOM 0 HA GLN A 15 17.537 -28.042 13.026 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.232 -28.477 11.689 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.506 -26.885 11.779 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.922 -28.676 14.224 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.077 -27.459 13.719 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.582 -25.249 13.017 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.567 -24.732 14.367 1.00 0.00 H new ATOM 247 N ALA A 16 18.067 -28.779 9.831 1.00 0.00 N ATOM 248 CA ALA A 16 17.459 -28.590 8.486 1.00 0.00 C ATOM 249 C ALA A 16 16.014 -29.094 8.519 1.00 0.00 C ATOM 250 O ALA A 16 15.131 -28.507 7.928 1.00 0.00 O ATOM 251 CB ALA A 16 18.255 -29.379 7.446 1.00 0.00 C ATOM 0 H ALA A 16 18.935 -29.315 9.848 1.00 0.00 H new ATOM 0 HA ALA A 16 17.475 -27.533 8.219 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.807 -29.239 6.462 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.285 -29.024 7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.241 -30.438 7.703 1.00 0.00 H new ATOM 257 N THR A 17 15.763 -30.173 9.213 1.00 0.00 N ATOM 258 CA THR A 17 14.369 -30.701 9.288 1.00 0.00 C ATOM 259 C THR A 17 13.478 -29.651 9.954 1.00 0.00 C ATOM 260 O THR A 17 12.490 -29.224 9.395 1.00 0.00 O ATOM 261 CB THR A 17 14.347 -31.995 10.108 1.00 0.00 C ATOM 262 OG1 THR A 17 15.006 -33.024 9.384 1.00 0.00 O ATOM 263 CG2 THR A 17 12.899 -32.409 10.384 1.00 0.00 C ATOM 0 H THR A 17 16.460 -30.710 9.729 1.00 0.00 H new ATOM 0 HA THR A 17 14.001 -30.914 8.284 1.00 0.00 H new ATOM 0 HB THR A 17 14.859 -31.830 11.056 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.972 -32.965 9.538 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.889 -33.330 10.967 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.395 -31.620 10.942 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.381 -32.572 9.439 1.00 0.00 H new ATOM 271 N SER A 18 13.816 -29.238 11.149 1.00 0.00 N ATOM 272 CA SER A 18 12.984 -28.216 11.853 1.00 0.00 C ATOM 273 C SER A 18 12.614 -27.098 10.867 1.00 0.00 C ATOM 274 O SER A 18 11.505 -27.042 10.377 1.00 0.00 O ATOM 275 CB SER A 18 13.777 -27.639 13.039 1.00 0.00 C ATOM 276 OG SER A 18 15.163 -27.668 12.734 1.00 0.00 O ATOM 0 H SER A 18 14.632 -29.564 11.667 1.00 0.00 H new ATOM 0 HA SER A 18 12.070 -28.676 12.229 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.459 -26.616 13.241 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.579 -28.219 13.941 1.00 0.00 H new ATOM 0 HG SER A 18 15.284 -27.673 11.762 1.00 0.00 H new ATOM 282 N ILE A 19 13.531 -26.206 10.592 1.00 0.00 N ATOM 283 CA ILE A 19 13.268 -25.064 9.661 1.00 0.00 C ATOM 284 C ILE A 19 12.287 -25.456 8.538 1.00 0.00 C ATOM 285 O ILE A 19 11.309 -24.772 8.310 1.00 0.00 O ATOM 286 CB ILE A 19 14.635 -24.644 9.060 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.339 -23.649 9.995 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.470 -23.989 7.683 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.728 -24.329 11.305 1.00 0.00 C ATOM 0 H ILE A 19 14.473 -26.221 10.982 1.00 0.00 H new ATOM 0 HA ILE A 19 12.804 -24.241 10.205 1.00 0.00 H new ATOM 0 HB ILE A 19 15.232 -25.549 8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.229 -23.250 9.508 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.681 -22.804 10.198 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.449 -23.708 7.294 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.996 -24.693 6.999 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.848 -23.099 7.776 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.226 -23.609 11.955 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.833 -24.706 11.799 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.404 -25.158 11.098 1.00 0.00 H new ATOM 301 N GLU A 20 12.547 -26.515 7.822 1.00 0.00 N ATOM 302 CA GLU A 20 11.630 -26.903 6.704 1.00 0.00 C ATOM 303 C GLU A 20 10.161 -26.774 7.136 1.00 0.00 C ATOM 304 O GLU A 20 9.382 -26.090 6.503 1.00 0.00 O ATOM 305 CB GLU A 20 11.913 -28.346 6.275 1.00 0.00 C ATOM 306 CG GLU A 20 13.244 -28.408 5.515 1.00 0.00 C ATOM 307 CD GLU A 20 13.045 -27.906 4.083 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.229 -28.482 3.381 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.713 -26.955 3.711 1.00 0.00 O ATOM 0 H GLU A 20 13.350 -27.129 7.959 1.00 0.00 H new ATOM 0 HA GLU A 20 11.808 -26.231 5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.952 -28.995 7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.105 -28.713 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.992 -27.800 6.023 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.619 -29.431 5.503 1.00 0.00 H new ATOM 316 N ARG A 21 9.762 -27.438 8.190 1.00 0.00 N ATOM 317 CA ARG A 21 8.337 -27.362 8.631 1.00 0.00 C ATOM 318 C ARG A 21 8.125 -26.198 9.613 1.00 0.00 C ATOM 319 O ARG A 21 7.005 -25.818 9.889 1.00 0.00 O ATOM 320 CB ARG A 21 7.953 -28.676 9.324 1.00 0.00 C ATOM 321 CG ARG A 21 7.720 -29.771 8.277 1.00 0.00 C ATOM 322 CD ARG A 21 9.016 -30.041 7.509 1.00 0.00 C ATOM 323 NE ARG A 21 8.931 -31.384 6.853 1.00 0.00 N ATOM 324 CZ ARG A 21 8.974 -31.492 5.549 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.866 -31.555 4.863 1.00 0.00 N ATOM 326 NH2 ARG A 21 10.124 -31.536 4.935 1.00 0.00 N ATOM 0 H ARG A 21 10.362 -28.030 8.765 1.00 0.00 H new ATOM 0 HA ARG A 21 7.712 -27.196 7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.744 -28.980 10.010 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.051 -28.533 9.920 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.378 -30.685 8.763 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.935 -29.465 7.586 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.176 -29.266 6.759 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.868 -30.008 8.188 1.00 0.00 H new ATOM 0 HE ARG A 21 8.839 -32.222 7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.967 -31.520 5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.899 -31.639 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.990 -31.486 5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.157 -31.620 3.919 1.00 0.00 H new ATOM 340 N LEU A 22 9.174 -25.612 10.128 1.00 0.00 N ATOM 341 CA LEU A 22 9.007 -24.460 11.070 1.00 0.00 C ATOM 342 C LEU A 22 8.958 -23.140 10.285 1.00 0.00 C ATOM 343 O LEU A 22 8.075 -22.326 10.465 1.00 0.00 O ATOM 344 CB LEU A 22 10.182 -24.448 12.071 1.00 0.00 C ATOM 345 CG LEU A 22 9.823 -25.276 13.323 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.498 -26.718 12.914 1.00 0.00 C ATOM 347 CD2 LEU A 22 10.997 -25.271 14.335 1.00 0.00 C ATOM 0 H LEU A 22 10.140 -25.879 9.939 1.00 0.00 H new ATOM 0 HA LEU A 22 8.071 -24.569 11.617 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.075 -24.857 11.599 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.414 -23.423 12.358 1.00 0.00 H new ATOM 0 HG LEU A 22 8.951 -24.827 13.799 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.245 -27.299 13.801 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.653 -26.719 12.226 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.365 -27.162 12.424 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.725 -25.860 15.211 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.882 -25.703 13.868 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.211 -24.246 14.639 1.00 0.00 H new ATOM 359 N CYS A 23 9.920 -22.925 9.428 1.00 0.00 N ATOM 360 CA CYS A 23 9.961 -21.660 8.643 1.00 0.00 C ATOM 361 C CYS A 23 8.763 -21.586 7.691 1.00 0.00 C ATOM 362 O CYS A 23 8.404 -20.525 7.218 1.00 0.00 O ATOM 363 CB CYS A 23 11.266 -21.603 7.843 1.00 0.00 C ATOM 364 SG CYS A 23 12.628 -21.082 8.921 1.00 0.00 S ATOM 0 H CYS A 23 10.682 -23.575 9.238 1.00 0.00 H new ATOM 0 HA CYS A 23 9.914 -20.813 9.327 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.483 -22.582 7.415 1.00 0.00 H new ATOM 0 HB3 CYS A 23 11.163 -20.907 7.011 1.00 0.00 H new ATOM 369 N GLN A 24 8.136 -22.694 7.401 1.00 0.00 N ATOM 370 CA GLN A 24 6.967 -22.667 6.480 1.00 0.00 C ATOM 371 C GLN A 24 5.715 -22.264 7.268 1.00 0.00 C ATOM 372 O GLN A 24 4.730 -21.829 6.706 1.00 0.00 O ATOM 373 CB GLN A 24 6.783 -24.072 5.877 1.00 0.00 C ATOM 374 CG GLN A 24 7.662 -24.245 4.626 1.00 0.00 C ATOM 375 CD GLN A 24 9.060 -23.655 4.857 1.00 0.00 C ATOM 376 OE1 GLN A 24 9.644 -23.831 5.906 1.00 0.00 O ATOM 377 NE2 GLN A 24 9.623 -22.959 3.908 1.00 0.00 N ATOM 0 H GLN A 24 8.384 -23.615 7.762 1.00 0.00 H new ATOM 0 HA GLN A 24 7.130 -21.946 5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.043 -24.828 6.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.736 -24.227 5.617 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.745 -25.303 4.378 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.191 -23.754 3.774 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.133 -22.810 3.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.553 -22.564 4.048 1.00 0.00 H new ATOM 386 N HIS A 25 5.745 -22.406 8.565 1.00 0.00 N ATOM 387 CA HIS A 25 4.558 -22.031 9.384 1.00 0.00 C ATOM 388 C HIS A 25 4.529 -20.513 9.578 1.00 0.00 C ATOM 389 O HIS A 25 3.490 -19.887 9.499 1.00 0.00 O ATOM 390 CB HIS A 25 4.640 -22.717 10.750 1.00 0.00 C ATOM 391 CG HIS A 25 4.578 -24.210 10.568 1.00 0.00 C ATOM 392 ND1 HIS A 25 4.751 -25.089 11.626 1.00 0.00 N ATOM 393 CD2 HIS A 25 4.362 -24.993 9.461 1.00 0.00 C ATOM 394 CE1 HIS A 25 4.637 -26.338 11.138 1.00 0.00 C ATOM 395 NE2 HIS A 25 4.400 -26.337 9.823 1.00 0.00 N ATOM 0 H HIS A 25 6.540 -22.766 9.093 1.00 0.00 H new ATOM 0 HA HIS A 25 3.650 -22.350 8.871 1.00 0.00 H new ATOM 0 HB2 HIS A 25 5.567 -22.440 11.253 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.820 -22.383 11.386 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.189 -24.623 8.461 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.726 -27.233 11.737 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.274 -27.146 9.215 1.00 0.00 H new ATOM 403 N TYR A 26 5.663 -19.917 9.829 1.00 0.00 N ATOM 404 CA TYR A 26 5.718 -18.444 10.031 1.00 0.00 C ATOM 405 C TYR A 26 5.957 -17.754 8.688 1.00 0.00 C ATOM 406 O TYR A 26 5.770 -18.333 7.637 1.00 0.00 O ATOM 407 CB TYR A 26 6.872 -18.123 10.976 1.00 0.00 C ATOM 408 CG TYR A 26 6.815 -19.048 12.166 1.00 0.00 C ATOM 409 CD1 TYR A 26 5.850 -18.844 13.161 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.721 -20.110 12.277 1.00 0.00 C ATOM 411 CE1 TYR A 26 5.792 -19.702 14.266 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.663 -20.968 13.382 1.00 0.00 C ATOM 413 CZ TYR A 26 6.698 -20.764 14.376 1.00 0.00 C ATOM 414 OH TYR A 26 6.640 -21.610 15.464 1.00 0.00 O ATOM 0 H TYR A 26 6.562 -20.394 9.903 1.00 0.00 H new ATOM 0 HA TYR A 26 4.778 -18.092 10.455 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.824 -18.237 10.458 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.810 -17.085 11.304 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.151 -18.025 13.076 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.465 -20.267 11.510 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.049 -19.545 15.033 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.362 -21.787 13.468 1.00 0.00 H new ATOM 0 HH TYR A 26 7.338 -22.293 15.385 1.00 0.00 H new ATOM 424 N ILE A 27 6.378 -16.517 8.715 1.00 0.00 N ATOM 425 CA ILE A 27 6.637 -15.784 7.443 1.00 0.00 C ATOM 426 C ILE A 27 8.095 -16.015 7.035 1.00 0.00 C ATOM 427 O ILE A 27 8.892 -16.484 7.823 1.00 0.00 O ATOM 428 CB ILE A 27 6.389 -14.278 7.663 1.00 0.00 C ATOM 429 CG1 ILE A 27 5.255 -14.087 8.681 1.00 0.00 C ATOM 430 CG2 ILE A 27 6.000 -13.611 6.340 1.00 0.00 C ATOM 431 CD1 ILE A 27 4.023 -14.911 8.282 1.00 0.00 C ATOM 0 H ILE A 27 6.554 -15.982 9.566 1.00 0.00 H new ATOM 0 HA ILE A 27 5.972 -16.144 6.658 1.00 0.00 H new ATOM 0 HB ILE A 27 7.303 -13.820 8.041 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.595 -14.388 9.672 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.989 -13.032 8.742 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.827 -12.548 6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.806 -13.739 5.617 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.090 -14.071 5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.232 -14.761 9.016 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.673 -14.590 7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.288 -15.968 8.245 1.00 0.00 H new ATOM 443 N GLY A 28 8.446 -15.698 5.813 1.00 0.00 N ATOM 444 CA GLY A 28 9.856 -15.899 5.353 1.00 0.00 C ATOM 445 C GLY A 28 10.823 -15.476 6.461 1.00 0.00 C ATOM 446 O GLY A 28 11.782 -16.157 6.757 1.00 0.00 O ATOM 0 H GLY A 28 7.816 -15.308 5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.019 -16.945 5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.042 -15.315 4.452 1.00 0.00 H new ATOM 450 N TRP A 29 10.571 -14.356 7.077 1.00 0.00 N ATOM 451 CA TRP A 29 11.461 -13.881 8.172 1.00 0.00 C ATOM 452 C TRP A 29 11.362 -14.850 9.368 1.00 0.00 C ATOM 453 O TRP A 29 11.112 -14.456 10.488 1.00 0.00 O ATOM 454 CB TRP A 29 11.019 -12.464 8.574 1.00 0.00 C ATOM 455 CG TRP A 29 11.662 -12.049 9.860 1.00 0.00 C ATOM 456 CD1 TRP A 29 12.992 -11.899 10.061 1.00 0.00 C ATOM 457 CD2 TRP A 29 11.016 -11.732 11.126 1.00 0.00 C ATOM 458 NE1 TRP A 29 13.202 -11.510 11.372 1.00 0.00 N ATOM 459 CE2 TRP A 29 12.015 -11.393 12.069 1.00 0.00 C ATOM 460 CE3 TRP A 29 9.672 -11.705 11.545 1.00 0.00 C ATOM 461 CZ2 TRP A 29 11.693 -11.040 13.380 1.00 0.00 C ATOM 462 CZ3 TRP A 29 9.345 -11.350 12.864 1.00 0.00 C ATOM 463 CH2 TRP A 29 10.355 -11.018 13.779 1.00 0.00 C ATOM 0 H TRP A 29 9.781 -13.745 6.868 1.00 0.00 H new ATOM 0 HA TRP A 29 12.500 -13.853 7.842 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.284 -11.759 7.786 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.934 -12.433 8.678 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.762 -12.057 9.320 1.00 0.00 H new ATOM 0 HE1 TRP A 29 14.122 -11.331 11.775 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.887 -11.959 10.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 12.474 -10.785 14.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 8.311 -11.333 13.175 1.00 0.00 H new ATOM 0 HH2 TRP A 29 10.098 -10.745 14.792 1.00 0.00 H new ATOM 474 N CYS A 30 11.556 -16.122 9.133 1.00 0.00 N ATOM 475 CA CYS A 30 11.474 -17.103 10.256 1.00 0.00 C ATOM 476 C CYS A 30 12.799 -17.061 11.047 1.00 0.00 C ATOM 477 O CYS A 30 13.839 -17.379 10.506 1.00 0.00 O ATOM 478 CB CYS A 30 11.249 -18.518 9.699 1.00 0.00 C ATOM 479 SG CYS A 30 12.684 -19.067 8.746 1.00 0.00 S ATOM 0 H CYS A 30 11.766 -16.522 8.219 1.00 0.00 H new ATOM 0 HA CYS A 30 10.641 -16.846 10.910 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.064 -19.212 10.519 1.00 0.00 H new ATOM 0 HB3 CYS A 30 10.361 -18.528 9.067 1.00 0.00 H new ATOM 484 N PRO A 31 12.789 -16.655 12.306 1.00 0.00 N ATOM 485 CA PRO A 31 14.044 -16.574 13.110 1.00 0.00 C ATOM 486 C PRO A 31 14.520 -17.958 13.567 1.00 0.00 C ATOM 487 O PRO A 31 14.600 -18.243 14.747 1.00 0.00 O ATOM 488 CB PRO A 31 13.658 -15.694 14.311 1.00 0.00 C ATOM 489 CG PRO A 31 12.179 -15.877 14.478 1.00 0.00 C ATOM 490 CD PRO A 31 11.612 -16.236 13.096 1.00 0.00 C ATOM 0 HA PRO A 31 14.875 -16.165 12.535 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.196 -15.997 15.209 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.907 -14.649 14.128 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.967 -16.667 15.199 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.718 -14.966 14.859 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.876 -17.037 13.166 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.112 -15.382 12.639 1.00 0.00 H new ATOM 498 N PHE A 32 14.836 -18.821 12.635 1.00 0.00 N ATOM 499 CA PHE A 32 15.313 -20.195 12.986 1.00 0.00 C ATOM 500 C PHE A 32 16.634 -20.457 12.265 1.00 0.00 C ATOM 501 O PHE A 32 17.485 -21.182 12.743 1.00 0.00 O ATOM 502 CB PHE A 32 14.275 -21.220 12.532 1.00 0.00 C ATOM 503 CG PHE A 32 13.073 -21.165 13.447 1.00 0.00 C ATOM 504 CD1 PHE A 32 12.195 -20.077 13.384 1.00 0.00 C ATOM 505 CD2 PHE A 32 12.833 -22.206 14.352 1.00 0.00 C ATOM 506 CE1 PHE A 32 11.078 -20.030 14.227 1.00 0.00 C ATOM 507 CE2 PHE A 32 11.715 -22.161 15.193 1.00 0.00 C ATOM 508 CZ PHE A 32 10.837 -21.072 15.131 1.00 0.00 C ATOM 0 H PHE A 32 14.783 -18.631 11.634 1.00 0.00 H new ATOM 0 HA PHE A 32 15.456 -20.276 14.063 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.972 -21.015 11.505 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.708 -22.220 12.544 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.379 -19.274 12.686 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.511 -23.045 14.401 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.402 -19.189 14.180 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.530 -22.966 15.889 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.974 -21.036 15.780 1.00 0.00 H new ATOM 518 N TRP A 33 16.814 -19.865 11.116 1.00 0.00 N ATOM 519 CA TRP A 33 18.080 -20.067 10.358 1.00 0.00 C ATOM 520 C TRP A 33 19.260 -19.610 11.221 1.00 0.00 C ATOM 521 O TRP A 33 19.114 -18.613 11.909 1.00 0.00 O ATOM 522 CB TRP A 33 18.041 -19.233 9.073 1.00 0.00 C ATOM 523 CG TRP A 33 16.941 -19.708 8.171 1.00 0.00 C ATOM 524 CD1 TRP A 33 16.725 -20.993 7.822 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.921 -18.924 7.482 1.00 0.00 C ATOM 526 NE1 TRP A 33 15.617 -21.056 7.000 1.00 0.00 N ATOM 527 CE2 TRP A 33 15.091 -19.810 6.751 1.00 0.00 C ATOM 528 CE3 TRP A 33 15.628 -17.549 7.429 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.015 -19.350 5.994 1.00 0.00 C ATOM 530 CZ3 TRP A 33 14.545 -17.083 6.662 1.00 0.00 C ATOM 531 CH2 TRP A 33 13.742 -17.983 5.947 1.00 0.00 C ATOM 532 OXT TRP A 33 20.289 -20.266 11.178 1.00 0.00 O ATOM 0 H TRP A 33 16.136 -19.248 10.669 1.00 0.00 H new ATOM 0 HA TRP A 33 18.193 -21.121 10.106 1.00 0.00 H new ATOM 0 HB2 TRP A 33 17.889 -18.182 9.319 1.00 0.00 H new ATOM 0 HB3 TRP A 33 18.999 -19.304 8.557 1.00 0.00 H new ATOM 0 HD1 TRP A 33 17.322 -21.837 8.135 1.00 0.00 H new ATOM 0 HE1 TRP A 33 15.235 -21.923 6.623 1.00 0.00 H new ATOM 0 HE3 TRP A 33 16.238 -16.848 7.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.397 -20.047 5.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 14.331 -16.025 6.624 1.00 0.00 H new ATOM 0 HH2 TRP A 33 12.912 -17.618 5.360 1.00 0.00 H new TER 543 TRP A 33