USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 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= -0.182 X(o=-0.18,f=-0.18) USER MOD Single : A 1 ASN N :NH3+ -162:sc= 0 (180deg=-0.352) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 137:sc= -9.86! (180deg=-12.7!) USER MOD Single : A 14 GLN : amide:sc= -0.417 K(o=-0.42,f=-1.6!) USER MOD Single : A 15 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.27) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 26:sc= 0.474 USER MOD Single : A 23 CYS SG : rot 63:sc= 0.498 USER MOD Single : A 24 GLN : amide:sc= -11.3! C(o=-11!,f=-15!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 152:sc= 0.326 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.339 -4.553 2.547 1.00 0.00 N ATOM 2 CA ASN A 1 -25.941 -3.201 2.724 1.00 0.00 C ATOM 3 C ASN A 1 -25.369 -2.548 3.984 1.00 0.00 C ATOM 4 O ASN A 1 -24.753 -1.502 3.928 1.00 0.00 O ATOM 5 CB ASN A 1 -27.459 -3.332 2.861 1.00 0.00 C ATOM 6 CG ASN A 1 -28.011 -4.132 1.679 1.00 0.00 C ATOM 7 OD1 ASN A 1 -27.998 -3.668 0.557 1.00 0.00 O ATOM 8 ND2 ASN A 1 -28.499 -5.326 1.884 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.478 -4.869 1.566 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.321 -4.510 2.756 1.00 0.00 H new ATOM 0 H3 ASN A 1 -25.797 -5.225 3.195 1.00 0.00 H new ATOM 0 HA ASN A 1 -25.707 -2.583 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -27.709 -3.829 3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -27.919 -2.344 2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -28.868 -5.867 1.102 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -28.511 -5.717 2.826 1.00 0.00 H new ATOM 17 N GLU A 2 -25.568 -3.156 5.122 1.00 0.00 N ATOM 18 CA GLU A 2 -25.035 -2.569 6.384 1.00 0.00 C ATOM 19 C GLU A 2 -23.536 -2.307 6.231 1.00 0.00 C ATOM 20 O GLU A 2 -23.018 -1.310 6.693 1.00 0.00 O ATOM 21 CB GLU A 2 -25.273 -3.541 7.540 1.00 0.00 C ATOM 22 CG GLU A 2 -24.619 -2.993 8.809 1.00 0.00 C ATOM 23 CD GLU A 2 -25.110 -3.789 10.021 1.00 0.00 C ATOM 24 OE1 GLU A 2 -26.311 -3.953 10.149 1.00 0.00 O ATOM 25 OE2 GLU A 2 -24.275 -4.217 10.801 1.00 0.00 O ATOM 0 H GLU A 2 -26.076 -4.033 5.232 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.546 -1.629 6.593 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -26.342 -3.678 7.699 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.858 -4.520 7.298 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.534 -3.062 8.731 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.863 -1.938 8.930 1.00 0.00 H new ATOM 32 N LEU A 3 -22.835 -3.195 5.582 1.00 0.00 N ATOM 33 CA LEU A 3 -21.371 -2.994 5.395 1.00 0.00 C ATOM 34 C LEU A 3 -21.105 -1.616 4.812 1.00 0.00 C ATOM 35 O LEU A 3 -21.859 -1.120 3.999 1.00 0.00 O ATOM 36 CB LEU A 3 -20.825 -4.011 4.400 1.00 0.00 C ATOM 37 CG LEU A 3 -21.129 -5.442 4.856 1.00 0.00 C ATOM 38 CD1 LEU A 3 -20.356 -6.405 3.961 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.691 -5.652 6.315 1.00 0.00 C ATOM 0 H LEU A 3 -23.212 -4.050 5.174 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.891 -3.105 6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.265 -3.837 3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.748 -3.880 4.294 1.00 0.00 H new ATOM 0 HG LEU A 3 -22.202 -5.622 4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.559 -7.431 4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.668 -6.269 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.288 -6.205 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.916 -6.674 6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.619 -5.475 6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.227 -4.956 6.960 1.00 0.00 H new ATOM 51 N ASP A 4 -20.010 -1.012 5.173 1.00 0.00 N ATOM 52 CA ASP A 4 -19.685 0.302 4.583 1.00 0.00 C ATOM 53 C ASP A 4 -19.566 0.085 3.082 1.00 0.00 C ATOM 54 O ASP A 4 -19.835 -0.993 2.592 1.00 0.00 O ATOM 55 CB ASP A 4 -18.362 0.813 5.160 1.00 0.00 C ATOM 56 CG ASP A 4 -18.618 1.595 6.452 1.00 0.00 C ATOM 57 OD1 ASP A 4 -19.238 2.642 6.374 1.00 0.00 O ATOM 58 OD2 ASP A 4 -18.189 1.132 7.496 1.00 0.00 O ATOM 0 H ASP A 4 -19.334 -1.372 5.846 1.00 0.00 H new ATOM 0 HA ASP A 4 -20.452 1.044 4.806 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.695 -0.026 5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.862 1.452 4.432 1.00 0.00 H new ATOM 63 N VAL A 5 -19.192 1.092 2.343 1.00 0.00 N ATOM 64 CA VAL A 5 -19.087 0.937 0.863 1.00 0.00 C ATOM 65 C VAL A 5 -17.617 0.866 0.426 1.00 0.00 C ATOM 66 O VAL A 5 -17.217 -0.101 -0.193 1.00 0.00 O ATOM 67 CB VAL A 5 -19.863 2.098 0.219 1.00 0.00 C ATOM 68 CG1 VAL A 5 -19.330 2.416 -1.186 1.00 0.00 C ATOM 69 CG2 VAL A 5 -21.342 1.694 0.150 1.00 0.00 C ATOM 0 H VAL A 5 -18.954 2.018 2.700 1.00 0.00 H new ATOM 0 HA VAL A 5 -19.529 -0.002 0.529 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.739 2.999 0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -19.900 3.241 -1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -18.279 2.696 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -19.433 1.537 -1.822 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.919 2.500 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -21.445 0.791 -0.452 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -21.714 1.503 1.156 1.00 0.00 H new ATOM 79 N PRO A 6 -16.802 1.834 0.739 1.00 0.00 N ATOM 80 CA PRO A 6 -15.370 1.801 0.362 1.00 0.00 C ATOM 81 C PRO A 6 -14.545 1.105 1.433 1.00 0.00 C ATOM 82 O PRO A 6 -13.506 1.563 1.834 1.00 0.00 O ATOM 83 CB PRO A 6 -15.036 3.269 0.307 1.00 0.00 C ATOM 84 CG PRO A 6 -15.762 3.811 1.480 1.00 0.00 C ATOM 85 CD PRO A 6 -17.108 3.073 1.478 1.00 0.00 C ATOM 0 HA PRO A 6 -15.167 1.261 -0.563 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.962 3.443 0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.371 3.726 -0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.213 3.631 2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.901 4.889 1.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -17.456 2.865 2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -17.887 3.655 0.986 1.00 0.00 H new ATOM 93 N GLU A 7 -15.024 0.015 1.919 1.00 0.00 N ATOM 94 CA GLU A 7 -14.287 -0.707 2.977 1.00 0.00 C ATOM 95 C GLU A 7 -13.027 -1.330 2.375 1.00 0.00 C ATOM 96 O GLU A 7 -11.969 -1.300 2.971 1.00 0.00 O ATOM 97 CB GLU A 7 -15.219 -1.784 3.574 1.00 0.00 C ATOM 98 CG GLU A 7 -15.096 -1.802 5.098 1.00 0.00 C ATOM 99 CD GLU A 7 -15.758 -3.064 5.655 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.398 -3.763 4.886 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.615 -3.308 6.841 1.00 0.00 O ATOM 0 H GLU A 7 -15.902 -0.415 1.630 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.981 -0.028 3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.251 -1.582 3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.962 -2.763 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.046 -1.773 5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.568 -0.915 5.521 1.00 0.00 H new ATOM 108 N GLN A 8 -13.115 -1.874 1.192 1.00 0.00 N ATOM 109 CA GLN A 8 -11.896 -2.462 0.573 1.00 0.00 C ATOM 110 C GLN A 8 -10.805 -1.388 0.590 1.00 0.00 C ATOM 111 O GLN A 8 -9.668 -1.634 0.932 1.00 0.00 O ATOM 112 CB GLN A 8 -12.197 -2.885 -0.869 1.00 0.00 C ATOM 113 CG GLN A 8 -13.579 -3.539 -0.929 1.00 0.00 C ATOM 114 CD GLN A 8 -13.733 -4.284 -2.255 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.256 -3.745 -3.212 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.297 -5.508 -2.354 1.00 0.00 N ATOM 0 H GLN A 8 -13.967 -1.936 0.634 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.571 -3.344 1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.164 -2.018 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.437 -3.582 -1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.703 -4.230 -0.095 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.356 -2.781 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.859 -5.960 -1.551 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.394 -6.014 -3.234 1.00 0.00 H new ATOM 125 N VAL A 9 -11.171 -0.183 0.247 1.00 0.00 N ATOM 126 CA VAL A 9 -10.205 0.948 0.263 1.00 0.00 C ATOM 127 C VAL A 9 -9.396 0.894 1.554 1.00 0.00 C ATOM 128 O VAL A 9 -8.227 0.576 1.574 1.00 0.00 O ATOM 129 CB VAL A 9 -10.983 2.269 0.267 1.00 0.00 C ATOM 130 CG1 VAL A 9 -10.010 3.449 0.283 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.916 2.335 -0.948 1.00 0.00 C ATOM 0 H VAL A 9 -12.115 0.068 -0.048 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.554 0.880 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.596 2.323 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.571 4.383 0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.389 3.396 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.376 3.409 -0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.464 3.277 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.327 2.270 -1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.621 1.505 -0.911 1.00 0.00 H new ATOM 141 N ASP A 10 -10.044 1.195 2.636 1.00 0.00 N ATOM 142 CA ASP A 10 -9.383 1.182 3.959 1.00 0.00 C ATOM 143 C ASP A 10 -8.507 -0.056 4.090 1.00 0.00 C ATOM 144 O ASP A 10 -7.460 -0.019 4.698 1.00 0.00 O ATOM 145 CB ASP A 10 -10.487 1.182 5.008 1.00 0.00 C ATOM 146 CG ASP A 10 -9.892 0.942 6.398 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.663 -0.208 6.733 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.676 1.914 7.103 1.00 0.00 O ATOM 0 H ASP A 10 -11.030 1.456 2.658 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.738 2.051 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.016 2.135 4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.218 0.407 4.778 1.00 0.00 H new ATOM 153 N LYS A 11 -8.906 -1.139 3.495 1.00 0.00 N ATOM 154 CA LYS A 11 -8.063 -2.361 3.558 1.00 0.00 C ATOM 155 C LYS A 11 -6.962 -2.217 2.521 1.00 0.00 C ATOM 156 O LYS A 11 -5.825 -2.555 2.756 1.00 0.00 O ATOM 157 CB LYS A 11 -8.888 -3.601 3.232 1.00 0.00 C ATOM 158 CG LYS A 11 -10.058 -3.732 4.198 1.00 0.00 C ATOM 159 CD LYS A 11 -10.921 -4.927 3.773 1.00 0.00 C ATOM 160 CE LYS A 11 -12.315 -4.818 4.381 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.889 -3.471 4.121 1.00 0.00 N ATOM 0 H LYS A 11 -9.775 -1.233 2.970 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.653 -2.472 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.259 -3.540 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.259 -4.489 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.693 -3.873 5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.652 -2.818 4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.993 -4.963 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.449 -5.856 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.964 -5.585 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.266 -4.998 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.886 -3.567 3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.826 -2.894 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.357 -3.009 3.356 1.00 0.00 H new ATOM 175 N LEU A 12 -7.289 -1.701 1.372 1.00 0.00 N ATOM 176 CA LEU A 12 -6.259 -1.519 0.333 1.00 0.00 C ATOM 177 C LEU A 12 -5.159 -0.660 0.926 1.00 0.00 C ATOM 178 O LEU A 12 -4.007 -1.046 0.953 1.00 0.00 O ATOM 179 CB LEU A 12 -6.884 -0.834 -0.858 1.00 0.00 C ATOM 180 CG LEU A 12 -7.804 -1.770 -1.702 1.00 0.00 C ATOM 181 CD1 LEU A 12 -7.220 -1.888 -3.096 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.953 -3.199 -1.149 1.00 0.00 C ATOM 0 H LEU A 12 -8.228 -1.399 1.113 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.847 -2.474 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.467 0.019 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.093 -0.442 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.793 -1.312 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.851 -2.539 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.172 -0.901 -3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.216 -2.309 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.610 -3.775 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.974 -3.677 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.381 -3.159 -0.147 1.00 0.00 H new ATOM 194 N ILE A 13 -5.519 0.489 1.435 1.00 0.00 N ATOM 195 CA ILE A 13 -4.532 1.384 2.088 1.00 0.00 C ATOM 196 C ILE A 13 -3.537 0.533 2.889 1.00 0.00 C ATOM 197 O ILE A 13 -2.338 0.647 2.732 1.00 0.00 O ATOM 198 CB ILE A 13 -5.329 2.307 3.019 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.740 3.571 2.265 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.506 2.688 4.253 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.665 3.220 1.104 1.00 0.00 C ATOM 0 H ILE A 13 -6.474 0.847 1.423 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.967 1.970 1.363 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.218 1.772 3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.243 4.260 2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.854 4.083 1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.095 3.342 4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.236 1.786 4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.600 3.207 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.949 4.131 0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.149 2.549 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.559 2.729 1.487 1.00 0.00 H new ATOM 213 N GLN A 14 -4.035 -0.338 3.729 1.00 0.00 N ATOM 214 CA GLN A 14 -3.123 -1.205 4.511 1.00 0.00 C ATOM 215 C GLN A 14 -2.158 -1.866 3.537 1.00 0.00 C ATOM 216 O GLN A 14 -0.960 -1.875 3.741 1.00 0.00 O ATOM 217 CB GLN A 14 -3.928 -2.273 5.242 1.00 0.00 C ATOM 218 CG GLN A 14 -4.978 -1.612 6.133 1.00 0.00 C ATOM 219 CD GLN A 14 -5.970 -2.667 6.622 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.730 -3.851 6.495 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.086 -2.283 7.182 1.00 0.00 N ATOM 0 H GLN A 14 -5.030 -0.481 3.902 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.577 -0.616 5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.412 -2.933 4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.264 -2.892 5.845 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.497 -1.129 6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.503 -0.834 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.287 -1.289 7.289 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.756 -2.977 7.513 1.00 0.00 H new ATOM 230 N GLN A 15 -2.669 -2.391 2.458 1.00 0.00 N ATOM 231 CA GLN A 15 -1.768 -3.012 1.457 1.00 0.00 C ATOM 232 C GLN A 15 -0.812 -1.932 0.957 1.00 0.00 C ATOM 233 O GLN A 15 0.388 -2.035 1.079 1.00 0.00 O ATOM 234 CB GLN A 15 -2.578 -3.554 0.272 1.00 0.00 C ATOM 235 CG GLN A 15 -3.745 -4.402 0.777 1.00 0.00 C ATOM 236 CD GLN A 15 -4.445 -5.070 -0.408 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.756 -6.243 -0.361 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.707 -4.368 -1.475 1.00 0.00 N ATOM 0 H GLN A 15 -3.663 -2.415 2.230 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.223 -3.839 1.912 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.953 -2.727 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.936 -4.153 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.383 -5.159 1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.451 -3.778 1.325 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.446 -3.383 -1.514 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.173 -4.804 -2.271 1.00 0.00 H new ATOM 247 N ALA A 16 -1.349 -0.888 0.399 1.00 0.00 N ATOM 248 CA ALA A 16 -0.493 0.221 -0.118 1.00 0.00 C ATOM 249 C ALA A 16 0.581 0.575 0.914 1.00 0.00 C ATOM 250 O ALA A 16 1.735 0.761 0.580 1.00 0.00 O ATOM 251 CB ALA A 16 -1.367 1.451 -0.373 1.00 0.00 C ATOM 0 H ALA A 16 -2.352 -0.750 0.276 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.013 -0.096 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.748 2.265 -0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.134 1.207 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.843 1.759 0.558 1.00 0.00 H new ATOM 257 N THR A 17 0.217 0.673 2.163 1.00 0.00 N ATOM 258 CA THR A 17 1.213 1.016 3.200 1.00 0.00 C ATOM 259 C THR A 17 2.341 -0.025 3.185 1.00 0.00 C ATOM 260 O THR A 17 3.506 0.315 3.260 1.00 0.00 O ATOM 261 CB THR A 17 0.493 1.045 4.557 1.00 0.00 C ATOM 262 OG1 THR A 17 -0.117 2.315 4.735 1.00 0.00 O ATOM 263 CG2 THR A 17 1.477 0.794 5.693 1.00 0.00 C ATOM 0 H THR A 17 -0.733 0.528 2.505 1.00 0.00 H new ATOM 0 HA THR A 17 1.659 1.992 3.012 1.00 0.00 H new ATOM 0 HB THR A 17 -0.263 0.260 4.571 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.579 2.338 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.947 0.819 6.645 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.943 -0.183 5.562 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.246 1.566 5.686 1.00 0.00 H new ATOM 271 N SER A 18 2.015 -1.285 3.087 1.00 0.00 N ATOM 272 CA SER A 18 3.082 -2.316 3.068 1.00 0.00 C ATOM 273 C SER A 18 3.892 -2.173 1.777 1.00 0.00 C ATOM 274 O SER A 18 5.104 -2.231 1.791 1.00 0.00 O ATOM 275 CB SER A 18 2.452 -3.712 3.153 1.00 0.00 C ATOM 276 OG SER A 18 1.225 -3.725 2.440 1.00 0.00 O ATOM 0 H SER A 18 1.061 -1.640 3.020 1.00 0.00 H new ATOM 0 HA SER A 18 3.745 -2.182 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.133 -4.455 2.738 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.282 -3.982 4.195 1.00 0.00 H new ATOM 0 HG SER A 18 1.247 -3.040 1.739 1.00 0.00 H new ATOM 282 N ILE A 19 3.238 -1.969 0.664 1.00 0.00 N ATOM 283 CA ILE A 19 3.968 -1.811 -0.612 1.00 0.00 C ATOM 284 C ILE A 19 5.059 -0.741 -0.425 1.00 0.00 C ATOM 285 O ILE A 19 6.126 -0.823 -0.996 1.00 0.00 O ATOM 286 CB ILE A 19 2.949 -1.381 -1.694 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.251 -2.612 -2.305 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.649 -0.613 -2.810 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.159 -3.115 -1.372 1.00 0.00 C ATOM 0 H ILE A 19 2.223 -1.906 0.591 1.00 0.00 H new ATOM 0 HA ILE A 19 4.445 -2.742 -0.919 1.00 0.00 H new ATOM 0 HB ILE A 19 2.207 -0.742 -1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.821 -2.352 -3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.981 -3.402 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.918 -0.318 -3.563 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.124 0.277 -2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.406 -1.248 -3.269 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.674 -3.985 -1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.599 -3.394 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.421 -2.328 -1.217 1.00 0.00 H new ATOM 301 N GLU A 20 4.789 0.264 0.362 1.00 0.00 N ATOM 302 CA GLU A 20 5.797 1.343 0.575 1.00 0.00 C ATOM 303 C GLU A 20 7.104 0.744 1.105 1.00 0.00 C ATOM 304 O GLU A 20 8.183 1.081 0.659 1.00 0.00 O ATOM 305 CB GLU A 20 5.238 2.344 1.597 1.00 0.00 C ATOM 306 CG GLU A 20 5.947 3.699 1.473 1.00 0.00 C ATOM 307 CD GLU A 20 5.136 4.767 2.213 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.077 5.123 1.722 1.00 0.00 O ATOM 309 OE2 GLU A 20 5.587 5.210 3.257 1.00 0.00 O ATOM 0 H GLU A 20 3.912 0.385 0.868 1.00 0.00 H new ATOM 0 HA GLU A 20 6.000 1.846 -0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.167 2.473 1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.367 1.952 2.606 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.952 3.636 1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.055 3.971 0.423 1.00 0.00 H new ATOM 316 N ARG A 21 7.008 -0.125 2.065 1.00 0.00 N ATOM 317 CA ARG A 21 8.229 -0.740 2.653 1.00 0.00 C ATOM 318 C ARG A 21 8.901 -1.671 1.632 1.00 0.00 C ATOM 319 O ARG A 21 10.109 -1.808 1.610 1.00 0.00 O ATOM 320 CB ARG A 21 7.828 -1.539 3.900 1.00 0.00 C ATOM 321 CG ARG A 21 7.604 -0.588 5.087 1.00 0.00 C ATOM 322 CD ARG A 21 6.666 0.552 4.680 1.00 0.00 C ATOM 323 NE ARG A 21 6.172 1.252 5.901 1.00 0.00 N ATOM 324 CZ ARG A 21 6.949 2.079 6.547 1.00 0.00 C ATOM 325 NH1 ARG A 21 8.171 2.284 6.138 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.504 2.698 7.604 1.00 0.00 N ATOM 0 H ARG A 21 6.128 -0.440 2.473 1.00 0.00 H new ATOM 0 HA ARG A 21 8.937 0.043 2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.918 -2.106 3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.607 -2.261 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.178 -1.137 5.927 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.558 -0.182 5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.191 1.255 4.033 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.825 0.159 4.109 1.00 0.00 H new ATOM 0 HE ARG A 21 5.222 1.084 6.233 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.521 1.798 5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.776 2.930 6.644 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.550 2.536 7.926 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.110 3.344 8.109 1.00 0.00 H new ATOM 340 N LEU A 22 8.136 -2.319 0.797 1.00 0.00 N ATOM 341 CA LEU A 22 8.743 -3.247 -0.205 1.00 0.00 C ATOM 342 C LEU A 22 9.587 -2.468 -1.214 1.00 0.00 C ATOM 343 O LEU A 22 10.798 -2.567 -1.234 1.00 0.00 O ATOM 344 CB LEU A 22 7.637 -3.986 -0.960 1.00 0.00 C ATOM 345 CG LEU A 22 6.648 -4.622 0.009 1.00 0.00 C ATOM 346 CD1 LEU A 22 5.785 -5.622 -0.753 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.379 -5.353 1.144 1.00 0.00 C ATOM 0 H LEU A 22 7.119 -2.248 0.763 1.00 0.00 H new ATOM 0 HA LEU A 22 9.377 -3.958 0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.113 -3.292 -1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.076 -4.756 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 22 6.032 -3.835 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.073 -6.084 -0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.244 -5.106 -1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.420 -6.392 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.649 -5.797 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.010 -6.137 0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.998 -4.644 1.694 1.00 0.00 H new ATOM 359 N CYS A 23 8.956 -1.713 -2.068 1.00 0.00 N ATOM 360 CA CYS A 23 9.714 -0.944 -3.097 1.00 0.00 C ATOM 361 C CYS A 23 10.911 -0.243 -2.446 1.00 0.00 C ATOM 362 O CYS A 23 12.037 -0.407 -2.869 1.00 0.00 O ATOM 363 CB CYS A 23 8.781 0.085 -3.769 1.00 0.00 C ATOM 364 SG CYS A 23 7.055 -0.368 -3.483 1.00 0.00 S ATOM 0 H CYS A 23 7.943 -1.594 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 23 10.087 -1.628 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.976 1.080 -3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.982 0.126 -4.839 1.00 0.00 H new ATOM 0 HG CYS A 23 6.801 -0.328 -2.209 1.00 0.00 H new ATOM 370 N GLN A 24 10.684 0.531 -1.414 1.00 0.00 N ATOM 371 CA GLN A 24 11.815 1.223 -0.742 1.00 0.00 C ATOM 372 C GLN A 24 12.936 0.206 -0.502 1.00 0.00 C ATOM 373 O GLN A 24 14.085 0.556 -0.324 1.00 0.00 O ATOM 374 CB GLN A 24 11.324 1.800 0.592 1.00 0.00 C ATOM 375 CG GLN A 24 10.686 3.176 0.366 1.00 0.00 C ATOM 376 CD GLN A 24 9.603 3.070 -0.710 1.00 0.00 C ATOM 377 OE1 GLN A 24 9.892 2.779 -1.854 1.00 0.00 O ATOM 378 NE2 GLN A 24 8.359 3.300 -0.389 1.00 0.00 N ATOM 0 H GLN A 24 9.764 0.710 -1.012 1.00 0.00 H new ATOM 0 HA GLN A 24 12.192 2.036 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.599 1.124 1.045 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.158 1.887 1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.254 3.545 1.296 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.446 3.895 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.117 3.544 0.571 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.629 3.236 -1.098 1.00 0.00 H new ATOM 387 N HIS A 25 12.599 -1.056 -0.513 1.00 0.00 N ATOM 388 CA HIS A 25 13.619 -2.121 -0.310 1.00 0.00 C ATOM 389 C HIS A 25 14.075 -2.630 -1.682 1.00 0.00 C ATOM 390 O HIS A 25 15.218 -2.492 -2.071 1.00 0.00 O ATOM 391 CB HIS A 25 12.972 -3.272 0.482 1.00 0.00 C ATOM 392 CG HIS A 25 14.007 -3.975 1.324 1.00 0.00 C ATOM 393 ND1 HIS A 25 15.250 -4.336 0.823 1.00 0.00 N ATOM 394 CD2 HIS A 25 13.997 -4.385 2.635 1.00 0.00 C ATOM 395 CE1 HIS A 25 15.930 -4.933 1.818 1.00 0.00 C ATOM 396 NE2 HIS A 25 15.212 -4.988 2.940 1.00 0.00 N ATOM 0 H HIS A 25 11.648 -1.396 -0.656 1.00 0.00 H new ATOM 0 HA HIS A 25 14.477 -1.734 0.239 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.178 -2.883 1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.510 -3.981 -0.205 1.00 0.00 H new ATOM 0 HD2 HIS A 25 13.173 -4.259 3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.934 -5.320 1.720 1.00 0.00 H new ATOM 0 HE2 HIS A 25 15.495 -5.388 3.834 1.00 0.00 H new ATOM 405 N TYR A 26 13.171 -3.234 -2.400 1.00 0.00 N ATOM 406 CA TYR A 26 13.503 -3.787 -3.743 1.00 0.00 C ATOM 407 C TYR A 26 14.229 -2.740 -4.601 1.00 0.00 C ATOM 408 O TYR A 26 15.368 -2.932 -4.979 1.00 0.00 O ATOM 409 CB TYR A 26 12.209 -4.222 -4.441 1.00 0.00 C ATOM 410 CG TYR A 26 11.716 -5.524 -3.845 1.00 0.00 C ATOM 411 CD1 TYR A 26 12.293 -6.737 -4.238 1.00 0.00 C ATOM 412 CD2 TYR A 26 10.680 -5.518 -2.900 1.00 0.00 C ATOM 413 CE1 TYR A 26 11.837 -7.942 -3.689 1.00 0.00 C ATOM 414 CE2 TYR A 26 10.224 -6.722 -2.352 1.00 0.00 C ATOM 415 CZ TYR A 26 10.803 -7.934 -2.746 1.00 0.00 C ATOM 416 OH TYR A 26 10.352 -9.121 -2.205 1.00 0.00 O ATOM 0 H TYR A 26 12.203 -3.370 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 26 14.165 -4.644 -3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.448 -3.450 -4.330 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.385 -4.345 -5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.091 -6.744 -4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.234 -4.583 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.283 -8.877 -3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.425 -6.716 -1.625 1.00 0.00 H new ATOM 0 HH TYR A 26 9.632 -8.937 -1.566 1.00 0.00 H new ATOM 426 N ILE A 27 13.590 -1.642 -4.935 1.00 0.00 N ATOM 427 CA ILE A 27 14.279 -0.623 -5.785 1.00 0.00 C ATOM 428 C ILE A 27 15.147 0.290 -4.915 1.00 0.00 C ATOM 429 O ILE A 27 16.191 0.745 -5.337 1.00 0.00 O ATOM 430 CB ILE A 27 13.248 0.212 -6.566 1.00 0.00 C ATOM 431 CG1 ILE A 27 13.994 1.164 -7.504 1.00 0.00 C ATOM 432 CG2 ILE A 27 12.352 1.002 -5.618 1.00 0.00 C ATOM 433 CD1 ILE A 27 13.001 1.879 -8.422 1.00 0.00 C ATOM 0 H ILE A 27 12.635 -1.411 -4.660 1.00 0.00 H new ATOM 0 HA ILE A 27 14.918 -1.142 -6.499 1.00 0.00 H new ATOM 0 HB ILE A 27 12.610 -0.457 -7.144 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.555 1.895 -6.922 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.717 0.608 -8.100 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.633 1.583 -6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.819 0.313 -4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.963 1.675 -5.017 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.541 2.554 -9.086 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.459 1.143 -9.016 1.00 0.00 H new ATOM 0 HD13 ILE A 27 12.295 2.450 -7.819 1.00 0.00 H new ATOM 445 N GLY A 28 14.718 0.567 -3.705 1.00 0.00 N ATOM 446 CA GLY A 28 15.505 1.462 -2.795 1.00 0.00 C ATOM 447 C GLY A 28 14.654 2.682 -2.430 1.00 0.00 C ATOM 448 O GLY A 28 14.635 3.124 -1.299 1.00 0.00 O ATOM 0 H GLY A 28 13.850 0.209 -3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.793 0.921 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.426 1.779 -3.284 1.00 0.00 H new ATOM 452 N TRP A 29 13.952 3.228 -3.392 1.00 0.00 N ATOM 453 CA TRP A 29 13.089 4.426 -3.145 1.00 0.00 C ATOM 454 C TRP A 29 11.660 4.111 -3.600 1.00 0.00 C ATOM 455 O TRP A 29 11.299 2.966 -3.767 1.00 0.00 O ATOM 456 CB TRP A 29 13.647 5.607 -3.948 1.00 0.00 C ATOM 457 CG TRP A 29 13.598 5.284 -5.407 1.00 0.00 C ATOM 458 CD1 TRP A 29 14.316 4.307 -6.004 1.00 0.00 C ATOM 459 CD2 TRP A 29 12.819 5.920 -6.462 1.00 0.00 C ATOM 460 NE1 TRP A 29 14.002 4.280 -7.349 1.00 0.00 N ATOM 461 CE2 TRP A 29 13.090 5.257 -7.680 1.00 0.00 C ATOM 462 CE3 TRP A 29 11.905 6.988 -6.479 1.00 0.00 C ATOM 463 CZ2 TRP A 29 12.480 5.636 -8.873 1.00 0.00 C ATOM 464 CZ3 TRP A 29 11.288 7.376 -7.682 1.00 0.00 C ATOM 465 CH2 TRP A 29 11.574 6.698 -8.876 1.00 0.00 C ATOM 0 H TRP A 29 13.940 2.889 -4.354 1.00 0.00 H new ATOM 0 HA TRP A 29 13.081 4.679 -2.085 1.00 0.00 H new ATOM 0 HB2 TRP A 29 13.066 6.506 -3.744 1.00 0.00 H new ATOM 0 HB3 TRP A 29 14.673 5.815 -3.645 1.00 0.00 H new ATOM 0 HD1 TRP A 29 15.020 3.654 -5.510 1.00 0.00 H new ATOM 0 HE1 TRP A 29 14.398 3.617 -8.016 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.675 7.513 -5.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 12.706 5.112 -9.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.590 8.200 -7.686 1.00 0.00 H new ATOM 0 HH2 TRP A 29 11.094 6.997 -9.796 1.00 0.00 H new ATOM 476 N CYS A 30 10.843 5.115 -3.796 1.00 0.00 N ATOM 477 CA CYS A 30 9.436 4.874 -4.238 1.00 0.00 C ATOM 478 C CYS A 30 9.373 4.921 -5.780 1.00 0.00 C ATOM 479 O CYS A 30 9.528 5.974 -6.358 1.00 0.00 O ATOM 480 CB CYS A 30 8.552 5.986 -3.670 1.00 0.00 C ATOM 481 SG CYS A 30 9.399 7.577 -3.852 1.00 0.00 S ATOM 0 H CYS A 30 11.092 6.096 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 30 9.094 3.901 -3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.596 6.008 -4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.337 5.794 -2.619 1.00 0.00 H new ATOM 0 HG CYS A 30 8.519 8.529 -3.949 1.00 0.00 H new ATOM 487 N PRO A 31 9.145 3.812 -6.456 1.00 0.00 N ATOM 488 CA PRO A 31 9.084 3.809 -7.941 1.00 0.00 C ATOM 489 C PRO A 31 7.759 4.394 -8.443 1.00 0.00 C ATOM 490 O PRO A 31 7.698 5.040 -9.469 1.00 0.00 O ATOM 491 CB PRO A 31 9.221 2.331 -8.331 1.00 0.00 C ATOM 492 CG PRO A 31 8.798 1.545 -7.125 1.00 0.00 C ATOM 493 CD PRO A 31 8.911 2.473 -5.898 1.00 0.00 C ATOM 0 HA PRO A 31 9.865 4.426 -8.385 1.00 0.00 H new ATOM 0 HB2 PRO A 31 8.594 2.094 -9.191 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.248 2.095 -8.611 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.775 1.187 -7.241 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.431 0.666 -7.000 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.001 2.448 -5.299 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.730 2.168 -5.246 1.00 0.00 H new ATOM 501 N PHE A 32 6.699 4.167 -7.715 1.00 0.00 N ATOM 502 CA PHE A 32 5.378 4.699 -8.122 1.00 0.00 C ATOM 503 C PHE A 32 5.280 6.163 -7.700 1.00 0.00 C ATOM 504 O PHE A 32 5.302 7.060 -8.520 1.00 0.00 O ATOM 505 CB PHE A 32 4.279 3.889 -7.435 1.00 0.00 C ATOM 506 CG PHE A 32 4.181 2.527 -8.080 1.00 0.00 C ATOM 507 CD1 PHE A 32 3.452 2.361 -9.264 1.00 0.00 C ATOM 508 CD2 PHE A 32 4.821 1.428 -7.493 1.00 0.00 C ATOM 509 CE1 PHE A 32 3.363 1.097 -9.861 1.00 0.00 C ATOM 510 CE2 PHE A 32 4.732 0.164 -8.091 1.00 0.00 C ATOM 511 CZ PHE A 32 4.003 0.000 -9.274 1.00 0.00 C ATOM 0 H PHE A 32 6.698 3.630 -6.848 1.00 0.00 H new ATOM 0 HA PHE A 32 5.261 4.624 -9.203 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.499 3.785 -6.372 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.325 4.410 -7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 32 2.958 3.208 -9.717 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.383 1.555 -6.580 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.801 0.969 -10.774 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.226 -0.683 -7.639 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.934 -0.974 -9.735 1.00 0.00 H new ATOM 521 N TRP A 33 5.179 6.414 -6.419 1.00 0.00 N ATOM 522 CA TRP A 33 5.087 7.817 -5.926 1.00 0.00 C ATOM 523 C TRP A 33 6.474 8.282 -5.468 1.00 0.00 C ATOM 524 O TRP A 33 6.623 8.575 -4.294 1.00 0.00 O ATOM 525 CB TRP A 33 4.104 7.873 -4.753 1.00 0.00 C ATOM 526 CG TRP A 33 4.279 6.671 -3.878 1.00 0.00 C ATOM 527 CD1 TRP A 33 5.101 6.604 -2.806 1.00 0.00 C ATOM 528 CD2 TRP A 33 3.625 5.373 -3.975 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.989 5.347 -2.237 1.00 0.00 N ATOM 530 CE2 TRP A 33 4.093 4.553 -2.922 1.00 0.00 C ATOM 531 CE3 TRP A 33 2.682 4.833 -4.865 1.00 0.00 C ATOM 532 CZ2 TRP A 33 3.640 3.246 -2.755 1.00 0.00 C ATOM 533 CZ3 TRP A 33 2.222 3.515 -4.703 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.700 2.722 -3.649 1.00 0.00 C ATOM 535 OXT TRP A 33 7.363 8.333 -6.302 1.00 0.00 O ATOM 0 H TRP A 33 5.156 5.700 -5.691 1.00 0.00 H new ATOM 0 HA TRP A 33 4.734 8.471 -6.723 1.00 0.00 H new ATOM 0 HB2 TRP A 33 4.268 8.781 -4.174 1.00 0.00 H new ATOM 0 HB3 TRP A 33 3.081 7.914 -5.127 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.740 7.400 -2.452 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.506 5.045 -1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 33 2.308 5.435 -5.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.012 2.642 -1.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 1.497 3.110 -5.393 1.00 0.00 H new ATOM 0 HH2 TRP A 33 2.343 1.710 -3.528 1.00 0.00 H new TER 546 TRP A 33