USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 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= -0.134 K(o=-0.13,f=-1) USER MOD Single : A 1 ASN N :NH3+ -160:sc= 0.015 (180deg=-0.442) USER MOD Single : A 8 GLN : amide:sc= -2.21 K(o=-2.2,f=-9.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.727 K(o=-0.73,f=-2.4!) USER MOD Single : A 15 GLN : amide:sc= -0.243 K(o=-0.24,f=-0.82) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0178 USER MOD Single : A 23 CYS SG : rot -53:sc= -0.916! USER MOD Single : A 24 GLN : amide:sc= -4.36! C(o=-4.4!,f=-6!) USER MOD Single : A 25 HIS : no HD1:sc= -0.0757 X(o=-0.076,f=-0.39) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0.148 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.677 2.328 0.018 1.00 0.00 N ATOM 2 CA ASN A 1 -25.216 1.469 1.109 1.00 0.00 C ATOM 3 C ASN A 1 -24.773 2.027 2.463 1.00 0.00 C ATOM 4 O ASN A 1 -23.931 2.899 2.541 1.00 0.00 O ATOM 5 CB ASN A 1 -24.685 0.043 0.947 1.00 0.00 C ATOM 6 CG ASN A 1 -24.800 -0.382 -0.518 1.00 0.00 C ATOM 7 OD1 ASN A 1 -25.774 -0.073 -1.176 1.00 0.00 O ATOM 8 ND2 ASN A 1 -23.842 -1.082 -1.059 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.229 2.174 -0.850 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.744 3.327 0.298 1.00 0.00 H new ATOM 0 H3 ASN A 1 -23.681 2.084 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.305 1.459 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.645 -0.008 1.271 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.250 -0.641 1.580 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -23.910 -1.371 -2.035 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -23.025 -1.341 -0.506 1.00 0.00 H new ATOM 17 N GLU A 2 -25.332 1.527 3.532 1.00 0.00 N ATOM 18 CA GLU A 2 -24.939 2.027 4.879 1.00 0.00 C ATOM 19 C GLU A 2 -23.416 1.990 5.008 1.00 0.00 C ATOM 20 O GLU A 2 -22.770 3.004 5.182 1.00 0.00 O ATOM 21 CB GLU A 2 -25.569 1.140 5.957 1.00 0.00 C ATOM 22 CG GLU A 2 -27.022 0.838 5.583 1.00 0.00 C ATOM 23 CD GLU A 2 -27.753 0.259 6.796 1.00 0.00 C ATOM 24 OE1 GLU A 2 -27.988 1.005 7.732 1.00 0.00 O ATOM 25 OE2 GLU A 2 -28.061 -0.920 6.769 1.00 0.00 O ATOM 0 H GLU A 2 -26.043 0.795 3.530 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.289 3.051 5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.006 0.211 6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.528 1.640 6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -27.518 1.748 5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -27.056 0.131 4.754 1.00 0.00 H new ATOM 32 N LEU A 3 -22.842 0.825 4.923 1.00 0.00 N ATOM 33 CA LEU A 3 -21.360 0.711 5.035 1.00 0.00 C ATOM 34 C LEU A 3 -20.689 1.722 4.119 1.00 0.00 C ATOM 35 O LEU A 3 -21.311 2.307 3.253 1.00 0.00 O ATOM 36 CB LEU A 3 -20.902 -0.674 4.579 1.00 0.00 C ATOM 37 CG LEU A 3 -21.665 -1.791 5.312 1.00 0.00 C ATOM 38 CD1 LEU A 3 -20.875 -3.091 5.177 1.00 0.00 C ATOM 39 CD2 LEU A 3 -21.822 -1.463 6.803 1.00 0.00 C ATOM 0 H LEU A 3 -23.335 -0.057 4.780 1.00 0.00 H new ATOM 0 HA LEU A 3 -21.090 0.887 6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.054 -0.773 3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.833 -0.783 4.761 1.00 0.00 H new ATOM 0 HG LEU A 3 -22.656 -1.887 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -21.404 -3.893 5.692 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.769 -3.345 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.887 -2.964 5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -22.365 -2.269 7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.837 -1.356 7.258 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -22.376 -0.531 6.914 1.00 0.00 H new ATOM 51 N ASP A 4 -19.408 1.889 4.268 1.00 0.00 N ATOM 52 CA ASP A 4 -18.685 2.808 3.371 1.00 0.00 C ATOM 53 C ASP A 4 -18.664 2.153 2.002 1.00 0.00 C ATOM 54 O ASP A 4 -19.179 1.067 1.822 1.00 0.00 O ATOM 55 CB ASP A 4 -17.254 3.014 3.879 1.00 0.00 C ATOM 56 CG ASP A 4 -17.210 4.173 4.881 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.166 4.323 5.624 1.00 0.00 O ATOM 58 OD2 ASP A 4 -16.223 4.889 4.884 1.00 0.00 O ATOM 0 H ASP A 4 -18.836 1.426 4.974 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.169 3.784 3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.893 2.101 4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.589 3.223 3.041 1.00 0.00 H new ATOM 63 N VAL A 5 -18.093 2.805 1.035 1.00 0.00 N ATOM 64 CA VAL A 5 -18.052 2.234 -0.340 1.00 0.00 C ATOM 65 C VAL A 5 -16.645 1.713 -0.660 1.00 0.00 C ATOM 66 O VAL A 5 -16.488 0.549 -0.971 1.00 0.00 O ATOM 67 CB VAL A 5 -18.541 3.321 -1.311 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.957 3.111 -2.717 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.072 3.263 -1.349 1.00 0.00 C ATOM 0 H VAL A 5 -17.648 3.717 1.136 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.710 1.370 -0.436 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.207 4.300 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.320 3.894 -3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.869 3.151 -2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.268 2.138 -3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.448 4.025 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.390 2.279 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.468 3.444 -0.350 1.00 0.00 H new ATOM 79 N PRO A 6 -15.623 2.519 -0.567 1.00 0.00 N ATOM 80 CA PRO A 6 -14.244 2.057 -0.833 1.00 0.00 C ATOM 81 C PRO A 6 -13.631 1.487 0.434 1.00 0.00 C ATOM 82 O PRO A 6 -12.706 2.030 0.999 1.00 0.00 O ATOM 83 CB PRO A 6 -13.559 3.336 -1.235 1.00 0.00 C ATOM 84 CG PRO A 6 -14.146 4.333 -0.309 1.00 0.00 C ATOM 85 CD PRO A 6 -15.625 3.950 -0.207 1.00 0.00 C ATOM 0 HA PRO A 6 -14.170 1.269 -1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.477 3.267 -1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.755 3.589 -2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.661 4.300 0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.025 5.347 -0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.016 4.113 0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.242 4.537 -0.888 1.00 0.00 H new ATOM 93 N GLU A 7 -14.173 0.407 0.902 1.00 0.00 N ATOM 94 CA GLU A 7 -13.669 -0.211 2.142 1.00 0.00 C ATOM 95 C GLU A 7 -12.512 -1.147 1.785 1.00 0.00 C ATOM 96 O GLU A 7 -11.486 -1.143 2.437 1.00 0.00 O ATOM 97 CB GLU A 7 -14.837 -0.956 2.812 1.00 0.00 C ATOM 98 CG GLU A 7 -14.305 -2.025 3.753 1.00 0.00 C ATOM 99 CD GLU A 7 -15.431 -2.519 4.663 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.707 -1.853 5.646 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.998 -3.557 4.360 1.00 0.00 O ATOM 0 H GLU A 7 -14.957 -0.080 0.468 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.290 0.532 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.459 -0.251 3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.471 -1.413 2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.897 -2.857 3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.490 -1.621 4.354 1.00 0.00 H new ATOM 108 N GLN A 8 -12.637 -1.922 0.736 1.00 0.00 N ATOM 109 CA GLN A 8 -11.498 -2.803 0.347 1.00 0.00 C ATOM 110 C GLN A 8 -10.267 -1.912 0.247 1.00 0.00 C ATOM 111 O GLN A 8 -9.203 -2.226 0.726 1.00 0.00 O ATOM 112 CB GLN A 8 -11.776 -3.448 -1.003 1.00 0.00 C ATOM 113 CG GLN A 8 -13.202 -3.988 -1.026 1.00 0.00 C ATOM 114 CD GLN A 8 -13.486 -4.827 0.214 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.520 -4.330 1.321 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.715 -6.086 0.054 1.00 0.00 N ATOM 0 H GLN A 8 -13.464 -1.982 0.142 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.352 -3.598 1.079 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.639 -2.719 -1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.067 -4.256 -1.185 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.908 -3.159 -1.079 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.352 -4.592 -1.921 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.684 -6.495 -0.880 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.927 -6.672 0.861 1.00 0.00 H new ATOM 125 N VAL A 9 -10.447 -0.768 -0.349 1.00 0.00 N ATOM 126 CA VAL A 9 -9.346 0.222 -0.469 1.00 0.00 C ATOM 127 C VAL A 9 -8.614 0.307 0.866 1.00 0.00 C ATOM 128 O VAL A 9 -7.498 -0.135 1.022 1.00 0.00 O ATOM 129 CB VAL A 9 -9.957 1.596 -0.750 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.853 2.657 -0.781 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.734 1.570 -2.077 1.00 0.00 C ATOM 0 H VAL A 9 -11.330 -0.473 -0.766 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.664 -0.075 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.657 1.849 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.293 3.634 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.343 2.679 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.137 2.414 -1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.164 2.553 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.057 1.308 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.532 0.830 -2.017 1.00 0.00 H new ATOM 141 N ASP A 10 -9.269 0.865 1.836 1.00 0.00 N ATOM 142 CA ASP A 10 -8.667 0.994 3.184 1.00 0.00 C ATOM 143 C ASP A 10 -7.981 -0.313 3.568 1.00 0.00 C ATOM 144 O ASP A 10 -6.948 -0.312 4.198 1.00 0.00 O ATOM 145 CB ASP A 10 -9.785 1.321 4.167 1.00 0.00 C ATOM 146 CG ASP A 10 -9.254 1.263 5.601 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.294 1.958 5.885 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.819 0.524 6.391 1.00 0.00 O ATOM 0 H ASP A 10 -10.212 1.244 1.751 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.918 1.786 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.185 2.313 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.606 0.614 4.045 1.00 0.00 H new ATOM 153 N LYS A 11 -8.524 -1.423 3.160 1.00 0.00 N ATOM 154 CA LYS A 11 -7.868 -2.721 3.477 1.00 0.00 C ATOM 155 C LYS A 11 -6.710 -2.913 2.507 1.00 0.00 C ATOM 156 O LYS A 11 -5.639 -3.350 2.875 1.00 0.00 O ATOM 157 CB LYS A 11 -8.850 -3.879 3.315 1.00 0.00 C ATOM 158 CG LYS A 11 -10.031 -3.715 4.260 1.00 0.00 C ATOM 159 CD LYS A 11 -10.994 -4.883 4.041 1.00 0.00 C ATOM 160 CE LYS A 11 -12.260 -4.685 4.874 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.007 -5.124 6.277 1.00 0.00 N ATOM 0 H LYS A 11 -9.389 -1.489 2.624 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.519 -2.708 4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.204 -3.921 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.344 -4.823 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.688 -3.696 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.536 -2.767 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.253 -4.958 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.510 -5.820 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.558 -3.637 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.083 -5.257 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.869 -4.989 6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.742 -6.130 6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.234 -4.560 6.683 1.00 0.00 H new ATOM 175 N LEU A 12 -6.914 -2.566 1.268 1.00 0.00 N ATOM 176 CA LEU A 12 -5.829 -2.697 0.271 1.00 0.00 C ATOM 177 C LEU A 12 -4.626 -1.939 0.812 1.00 0.00 C ATOM 178 O LEU A 12 -3.547 -2.470 0.961 1.00 0.00 O ATOM 179 CB LEU A 12 -6.288 -2.089 -1.037 1.00 0.00 C ATOM 180 CG LEU A 12 -7.386 -2.928 -1.771 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.920 -3.202 -3.188 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.689 -4.292 -1.121 1.00 0.00 C ATOM 0 H LEU A 12 -7.793 -2.196 0.906 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.569 -3.741 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.676 -1.088 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.428 -1.977 -1.697 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.298 -2.333 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.676 -3.787 -3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.765 -2.257 -3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.984 -3.759 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.461 -4.805 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.783 -4.898 -1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.038 -4.139 -0.100 1.00 0.00 H new ATOM 194 N ILE A 13 -4.831 -0.701 1.140 1.00 0.00 N ATOM 195 CA ILE A 13 -3.759 0.131 1.719 1.00 0.00 C ATOM 196 C ILE A 13 -2.969 -0.685 2.760 1.00 0.00 C ATOM 197 O ILE A 13 -1.754 -0.672 2.782 1.00 0.00 O ATOM 198 CB ILE A 13 -4.460 1.326 2.389 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.602 2.476 1.388 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.684 1.811 3.618 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.528 2.079 0.240 1.00 0.00 C ATOM 0 H ILE A 13 -5.724 -0.221 1.026 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.052 0.466 0.960 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.446 0.996 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.997 3.358 1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.622 2.746 0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.206 2.656 4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.610 1.002 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.683 2.121 3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.616 2.910 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.117 1.211 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.513 1.832 0.636 1.00 0.00 H new ATOM 213 N GLN A 14 -3.655 -1.371 3.633 1.00 0.00 N ATOM 214 CA GLN A 14 -2.953 -2.154 4.679 1.00 0.00 C ATOM 215 C GLN A 14 -1.995 -3.148 4.040 1.00 0.00 C ATOM 216 O GLN A 14 -0.843 -3.237 4.418 1.00 0.00 O ATOM 217 CB GLN A 14 -3.969 -2.907 5.531 1.00 0.00 C ATOM 218 CG GLN A 14 -4.935 -1.918 6.181 1.00 0.00 C ATOM 219 CD GLN A 14 -6.152 -2.671 6.720 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.215 -3.882 6.647 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.131 -1.999 7.264 1.00 0.00 N ATOM 0 H GLN A 14 -4.673 -1.421 3.664 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.387 -1.467 5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.521 -3.616 4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.455 -3.486 6.299 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.436 -1.385 6.991 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.250 -1.170 5.454 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.079 -0.982 7.326 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.947 -2.491 7.627 1.00 0.00 H new ATOM 230 N GLN A 15 -2.445 -3.900 3.081 1.00 0.00 N ATOM 231 CA GLN A 15 -1.512 -4.880 2.448 1.00 0.00 C ATOM 232 C GLN A 15 -0.514 -4.114 1.585 1.00 0.00 C ATOM 233 O GLN A 15 0.494 -4.642 1.166 1.00 0.00 O ATOM 234 CB GLN A 15 -2.267 -5.911 1.600 1.00 0.00 C ATOM 235 CG GLN A 15 -3.322 -5.225 0.744 1.00 0.00 C ATOM 236 CD GLN A 15 -4.054 -6.269 -0.100 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.261 -7.385 0.338 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.458 -5.954 -1.299 1.00 0.00 N ATOM 0 H GLN A 15 -3.395 -3.885 2.711 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.990 -5.428 3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.566 -6.450 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.739 -6.649 2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.031 -4.693 1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.854 -4.483 0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.284 -5.018 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.948 -6.643 -1.870 1.00 0.00 H new ATOM 247 N ALA A 16 -0.781 -2.859 1.341 1.00 0.00 N ATOM 248 CA ALA A 16 0.149 -2.028 0.526 1.00 0.00 C ATOM 249 C ALA A 16 1.150 -1.353 1.468 1.00 0.00 C ATOM 250 O ALA A 16 2.259 -1.034 1.091 1.00 0.00 O ATOM 251 CB ALA A 16 -0.655 -0.961 -0.218 1.00 0.00 C ATOM 0 H ALA A 16 -1.612 -2.370 1.675 1.00 0.00 H new ATOM 0 HA ALA A 16 0.679 -2.649 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.019 -0.349 -0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.383 -1.443 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.175 -0.329 0.502 1.00 0.00 H new ATOM 257 N THR A 17 0.767 -1.145 2.700 1.00 0.00 N ATOM 258 CA THR A 17 1.690 -0.511 3.666 1.00 0.00 C ATOM 259 C THR A 17 2.976 -1.346 3.709 1.00 0.00 C ATOM 260 O THR A 17 4.071 -0.819 3.703 1.00 0.00 O ATOM 261 CB THR A 17 0.995 -0.470 5.038 1.00 0.00 C ATOM 262 OG1 THR A 17 0.246 0.733 5.145 1.00 0.00 O ATOM 263 CG2 THR A 17 2.017 -0.528 6.170 1.00 0.00 C ATOM 0 H THR A 17 -0.150 -1.390 3.073 1.00 0.00 H new ATOM 0 HA THR A 17 1.946 0.509 3.379 1.00 0.00 H new ATOM 0 HB THR A 17 0.337 -1.335 5.121 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.201 0.764 6.017 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.500 -0.498 7.129 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.590 -1.452 6.096 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.692 0.324 6.095 1.00 0.00 H new ATOM 271 N SER A 18 2.847 -2.645 3.735 1.00 0.00 N ATOM 272 CA SER A 18 4.051 -3.509 3.759 1.00 0.00 C ATOM 273 C SER A 18 4.857 -3.250 2.485 1.00 0.00 C ATOM 274 O SER A 18 6.051 -3.035 2.525 1.00 0.00 O ATOM 275 CB SER A 18 3.614 -4.975 3.815 1.00 0.00 C ATOM 276 OG SER A 18 2.455 -5.149 3.011 1.00 0.00 O ATOM 0 H SER A 18 1.956 -3.142 3.741 1.00 0.00 H new ATOM 0 HA SER A 18 4.665 -3.288 4.632 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.418 -5.620 3.460 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.404 -5.265 4.844 1.00 0.00 H new ATOM 0 HG SER A 18 2.173 -6.087 3.043 1.00 0.00 H new ATOM 282 N ILE A 19 4.201 -3.253 1.357 1.00 0.00 N ATOM 283 CA ILE A 19 4.898 -2.996 0.083 1.00 0.00 C ATOM 284 C ILE A 19 5.672 -1.676 0.215 1.00 0.00 C ATOM 285 O ILE A 19 6.719 -1.495 -0.374 1.00 0.00 O ATOM 286 CB ILE A 19 3.825 -2.910 -1.030 1.00 0.00 C ATOM 287 CG1 ILE A 19 3.516 -4.313 -1.600 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.288 -1.992 -2.158 1.00 0.00 C ATOM 289 CD1 ILE A 19 2.527 -5.049 -0.697 1.00 0.00 C ATOM 0 H ILE A 19 3.199 -3.426 1.272 1.00 0.00 H new ATOM 0 HA ILE A 19 5.605 -3.788 -0.164 1.00 0.00 H new ATOM 0 HB ILE A 19 2.918 -2.498 -0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.102 -4.221 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.438 -4.889 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.519 -1.946 -2.929 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.466 -0.992 -1.763 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.211 -2.381 -2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.320 -6.035 -1.112 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.955 -5.157 0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.600 -4.480 -0.633 1.00 0.00 H new ATOM 301 N GLU A 20 5.160 -0.755 0.985 1.00 0.00 N ATOM 302 CA GLU A 20 5.859 0.547 1.158 1.00 0.00 C ATOM 303 C GLU A 20 7.261 0.292 1.717 1.00 0.00 C ATOM 304 O GLU A 20 8.244 0.792 1.206 1.00 0.00 O ATOM 305 CB GLU A 20 5.049 1.417 2.131 1.00 0.00 C ATOM 306 CG GLU A 20 5.357 2.899 1.902 1.00 0.00 C ATOM 307 CD GLU A 20 6.802 3.191 2.310 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.312 2.479 3.158 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.372 4.123 1.766 1.00 0.00 O ATOM 0 H GLU A 20 4.286 -0.850 1.502 1.00 0.00 H new ATOM 0 HA GLU A 20 5.947 1.062 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.983 1.234 1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.288 1.144 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.206 3.155 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.672 3.517 2.483 1.00 0.00 H new ATOM 316 N ARG A 21 7.361 -0.488 2.757 1.00 0.00 N ATOM 317 CA ARG A 21 8.695 -0.782 3.341 1.00 0.00 C ATOM 318 C ARG A 21 9.543 -1.516 2.297 1.00 0.00 C ATOM 319 O ARG A 21 10.722 -1.259 2.147 1.00 0.00 O ATOM 320 CB ARG A 21 8.527 -1.672 4.581 1.00 0.00 C ATOM 321 CG ARG A 21 8.001 -0.854 5.779 1.00 0.00 C ATOM 322 CD ARG A 21 6.474 -0.743 5.717 1.00 0.00 C ATOM 323 NE ARG A 21 5.984 0.005 6.910 1.00 0.00 N ATOM 324 CZ ARG A 21 5.983 -0.563 8.085 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.414 -1.787 8.220 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.552 0.096 9.126 1.00 0.00 N ATOM 0 H ARG A 21 6.574 -0.934 3.227 1.00 0.00 H new ATOM 0 HA ARG A 21 9.185 0.148 3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.836 -2.485 4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.483 -2.128 4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.300 -1.330 6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.445 0.141 5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.172 -0.231 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.027 -1.737 5.688 1.00 0.00 H new ATOM 0 HE ARG A 21 5.649 0.963 6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.752 -2.301 7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.413 -2.230 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.217 1.053 9.020 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.551 -0.347 10.045 1.00 0.00 H new ATOM 340 N LEU A 22 8.950 -2.423 1.569 1.00 0.00 N ATOM 341 CA LEU A 22 9.717 -3.168 0.532 1.00 0.00 C ATOM 342 C LEU A 22 10.074 -2.225 -0.617 1.00 0.00 C ATOM 343 O LEU A 22 11.230 -2.008 -0.919 1.00 0.00 O ATOM 344 CB LEU A 22 8.866 -4.318 -0.010 1.00 0.00 C ATOM 345 CG LEU A 22 8.306 -5.162 1.131 1.00 0.00 C ATOM 346 CD1 LEU A 22 7.773 -6.473 0.565 1.00 0.00 C ATOM 347 CD2 LEU A 22 9.392 -5.472 2.172 1.00 0.00 C ATOM 0 H LEU A 22 7.966 -2.680 1.648 1.00 0.00 H new ATOM 0 HA LEU A 22 10.629 -3.566 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.047 -3.920 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.469 -4.943 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 22 7.508 -4.601 1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.371 -7.082 1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.984 -6.263 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.582 -7.012 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.966 -6.075 2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.205 -6.022 1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.777 -4.540 2.584 1.00 0.00 H new ATOM 359 N CYS A 23 9.088 -1.669 -1.265 1.00 0.00 N ATOM 360 CA CYS A 23 9.366 -0.745 -2.400 1.00 0.00 C ATOM 361 C CYS A 23 10.458 0.255 -2.001 1.00 0.00 C ATOM 362 O CYS A 23 11.409 0.465 -2.727 1.00 0.00 O ATOM 363 CB CYS A 23 8.068 -0.020 -2.786 1.00 0.00 C ATOM 364 SG CYS A 23 7.813 1.442 -1.741 1.00 0.00 S ATOM 0 H CYS A 23 8.100 -1.815 -1.057 1.00 0.00 H new ATOM 0 HA CYS A 23 9.723 -1.308 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.110 0.279 -3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.222 -0.699 -2.682 1.00 0.00 H new ATOM 0 HG CYS A 23 7.879 1.097 -0.489 1.00 0.00 H new ATOM 370 N GLN A 24 10.347 0.863 -0.850 1.00 0.00 N ATOM 371 CA GLN A 24 11.393 1.824 -0.423 1.00 0.00 C ATOM 372 C GLN A 24 12.754 1.134 -0.526 1.00 0.00 C ATOM 373 O GLN A 24 13.784 1.769 -0.625 1.00 0.00 O ATOM 374 CB GLN A 24 11.125 2.245 1.026 1.00 0.00 C ATOM 375 CG GLN A 24 10.050 3.334 1.064 1.00 0.00 C ATOM 376 CD GLN A 24 9.887 3.838 2.499 1.00 0.00 C ATOM 377 OE1 GLN A 24 9.590 3.072 3.394 1.00 0.00 O ATOM 378 NE2 GLN A 24 10.072 5.105 2.757 1.00 0.00 N ATOM 0 H GLN A 24 9.578 0.733 -0.192 1.00 0.00 H new ATOM 0 HA GLN A 24 11.382 2.710 -1.058 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.802 1.383 1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.044 2.613 1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.328 4.158 0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.103 2.939 0.696 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.321 5.747 2.005 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.967 5.452 3.710 1.00 0.00 H new ATOM 387 N HIS A 25 12.756 -0.172 -0.504 1.00 0.00 N ATOM 388 CA HIS A 25 14.033 -0.937 -0.606 1.00 0.00 C ATOM 389 C HIS A 25 14.256 -1.345 -2.065 1.00 0.00 C ATOM 390 O HIS A 25 15.223 -0.969 -2.697 1.00 0.00 O ATOM 391 CB HIS A 25 13.917 -2.198 0.268 1.00 0.00 C ATOM 392 CG HIS A 25 15.278 -2.627 0.758 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.449 -2.260 0.108 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.668 -3.390 1.831 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.476 -2.799 0.790 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.054 -3.495 1.847 1.00 0.00 N ATOM 0 H HIS A 25 11.918 -0.748 -0.419 1.00 0.00 H new ATOM 0 HA HIS A 25 14.870 -0.326 -0.269 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.264 -2.000 1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.459 -3.004 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.001 -3.839 2.552 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.514 -2.683 0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.627 -3.998 2.524 1.00 0.00 H new ATOM 405 N TYR A 26 13.359 -2.137 -2.582 1.00 0.00 N ATOM 406 CA TYR A 26 13.483 -2.620 -3.985 1.00 0.00 C ATOM 407 C TYR A 26 13.737 -1.454 -4.952 1.00 0.00 C ATOM 408 O TYR A 26 14.805 -1.345 -5.521 1.00 0.00 O ATOM 409 CB TYR A 26 12.191 -3.349 -4.380 1.00 0.00 C ATOM 410 CG TYR A 26 12.185 -4.742 -3.790 1.00 0.00 C ATOM 411 CD1 TYR A 26 11.667 -4.957 -2.507 1.00 0.00 C ATOM 412 CD2 TYR A 26 12.697 -5.816 -4.526 1.00 0.00 C ATOM 413 CE1 TYR A 26 11.661 -6.248 -1.961 1.00 0.00 C ATOM 414 CE2 TYR A 26 12.692 -7.106 -3.981 1.00 0.00 C ATOM 415 CZ TYR A 26 12.175 -7.321 -2.698 1.00 0.00 C ATOM 416 OH TYR A 26 12.170 -8.592 -2.160 1.00 0.00 O ATOM 0 H TYR A 26 12.535 -2.474 -2.085 1.00 0.00 H new ATOM 0 HA TYR A 26 14.332 -3.301 -4.047 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.325 -2.791 -4.025 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.112 -3.404 -5.466 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.272 -4.128 -1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 26 13.097 -5.650 -5.516 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.260 -6.415 -0.972 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.087 -7.935 -4.550 1.00 0.00 H new ATOM 0 HH TYR A 26 12.561 -9.221 -2.802 1.00 0.00 H new ATOM 426 N ILE A 27 12.772 -0.591 -5.174 1.00 0.00 N ATOM 427 CA ILE A 27 13.002 0.528 -6.133 1.00 0.00 C ATOM 428 C ILE A 27 13.760 1.667 -5.445 1.00 0.00 C ATOM 429 O ILE A 27 14.580 2.326 -6.053 1.00 0.00 O ATOM 430 CB ILE A 27 11.667 1.037 -6.694 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.953 2.087 -7.767 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.810 1.633 -5.588 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.652 2.505 -8.450 1.00 0.00 C ATOM 0 H ILE A 27 11.850 -0.615 -4.738 1.00 0.00 H new ATOM 0 HA ILE A 27 13.605 0.157 -6.962 1.00 0.00 H new ATOM 0 HB ILE A 27 11.117 0.203 -7.130 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.433 2.956 -7.318 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.648 1.685 -8.505 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.869 1.987 -6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.607 0.872 -4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.339 2.468 -5.128 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.866 3.253 -9.213 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.189 1.635 -8.915 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.971 2.926 -7.710 1.00 0.00 H new ATOM 445 N GLY A 28 13.494 1.904 -4.180 1.00 0.00 N ATOM 446 CA GLY A 28 14.200 3.003 -3.440 1.00 0.00 C ATOM 447 C GLY A 28 13.180 4.031 -2.945 1.00 0.00 C ATOM 448 O GLY A 28 13.283 4.542 -1.848 1.00 0.00 O ATOM 0 H GLY A 28 12.816 1.381 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.753 2.590 -2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.928 3.484 -4.093 1.00 0.00 H new ATOM 452 N TRP A 29 12.202 4.342 -3.758 1.00 0.00 N ATOM 453 CA TRP A 29 11.161 5.348 -3.370 1.00 0.00 C ATOM 454 C TRP A 29 9.774 4.716 -3.509 1.00 0.00 C ATOM 455 O TRP A 29 9.639 3.512 -3.514 1.00 0.00 O ATOM 456 CB TRP A 29 11.282 6.559 -4.301 1.00 0.00 C ATOM 457 CG TRP A 29 11.046 6.132 -5.712 1.00 0.00 C ATOM 458 CD1 TRP A 29 11.846 5.295 -6.407 1.00 0.00 C ATOM 459 CD2 TRP A 29 9.966 6.508 -6.615 1.00 0.00 C ATOM 460 NE1 TRP A 29 11.308 5.106 -7.666 1.00 0.00 N ATOM 461 CE2 TRP A 29 10.155 5.835 -7.845 1.00 0.00 C ATOM 462 CE3 TRP A 29 8.847 7.349 -6.487 1.00 0.00 C ATOM 463 CZ2 TRP A 29 9.269 5.988 -8.908 1.00 0.00 C ATOM 464 CZ3 TRP A 29 7.951 7.508 -7.559 1.00 0.00 C ATOM 465 CH2 TRP A 29 8.162 6.826 -8.767 1.00 0.00 C ATOM 0 H TRP A 29 12.077 3.938 -4.686 1.00 0.00 H new ATOM 0 HA TRP A 29 11.304 5.665 -2.337 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.559 7.323 -4.016 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.272 7.006 -4.206 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.757 4.847 -6.039 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.717 4.499 -8.377 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.674 7.876 -5.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 9.437 5.462 -9.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 7.096 8.159 -7.452 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.469 6.949 -9.586 1.00 0.00 H new ATOM 476 N CYS A 30 8.745 5.519 -3.613 1.00 0.00 N ATOM 477 CA CYS A 30 7.360 4.970 -3.749 1.00 0.00 C ATOM 478 C CYS A 30 7.000 4.876 -5.250 1.00 0.00 C ATOM 479 O CYS A 30 6.802 5.886 -5.888 1.00 0.00 O ATOM 480 CB CYS A 30 6.386 5.926 -3.051 1.00 0.00 C ATOM 481 SG CYS A 30 6.930 7.633 -3.308 1.00 0.00 S ATOM 0 H CYS A 30 8.805 6.537 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 30 7.299 3.980 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.380 5.790 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.342 5.703 -1.985 1.00 0.00 H new ATOM 0 HG CYS A 30 6.104 8.445 -2.719 1.00 0.00 H new ATOM 487 N PRO A 31 6.919 3.693 -5.824 1.00 0.00 N ATOM 488 CA PRO A 31 6.599 3.548 -7.271 1.00 0.00 C ATOM 489 C PRO A 31 5.117 3.817 -7.564 1.00 0.00 C ATOM 490 O PRO A 31 4.775 4.554 -8.469 1.00 0.00 O ATOM 491 CB PRO A 31 6.979 2.096 -7.608 1.00 0.00 C ATOM 492 CG PRO A 31 6.989 1.351 -6.301 1.00 0.00 C ATOM 493 CD PRO A 31 7.101 2.390 -5.170 1.00 0.00 C ATOM 0 HA PRO A 31 7.143 4.272 -7.877 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.262 1.657 -8.301 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.956 2.051 -8.089 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.079 0.762 -6.190 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.826 0.654 -6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.342 2.224 -4.406 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.070 2.330 -4.675 1.00 0.00 H new ATOM 501 N PHE A 32 4.242 3.221 -6.806 1.00 0.00 N ATOM 502 CA PHE A 32 2.790 3.431 -7.032 1.00 0.00 C ATOM 503 C PHE A 32 2.404 4.833 -6.548 1.00 0.00 C ATOM 504 O PHE A 32 1.998 5.677 -7.322 1.00 0.00 O ATOM 505 CB PHE A 32 1.999 2.366 -6.250 1.00 0.00 C ATOM 506 CG PHE A 32 1.895 1.090 -7.066 1.00 0.00 C ATOM 507 CD1 PHE A 32 3.055 0.459 -7.531 1.00 0.00 C ATOM 508 CD2 PHE A 32 0.638 0.540 -7.358 1.00 0.00 C ATOM 509 CE1 PHE A 32 2.962 -0.716 -8.284 1.00 0.00 C ATOM 510 CE2 PHE A 32 0.545 -0.636 -8.111 1.00 0.00 C ATOM 511 CZ PHE A 32 1.707 -1.264 -8.574 1.00 0.00 C ATOM 0 H PHE A 32 4.473 2.594 -6.035 1.00 0.00 H new ATOM 0 HA PHE A 32 2.559 3.342 -8.093 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.492 2.160 -5.300 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.002 2.740 -6.017 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.024 0.881 -7.308 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -0.259 1.025 -7.001 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.858 -1.200 -8.642 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.423 -1.059 -8.335 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.635 -2.172 -9.155 1.00 0.00 H new ATOM 521 N TRP A 33 2.532 5.087 -5.273 1.00 0.00 N ATOM 522 CA TRP A 33 2.180 6.431 -4.728 1.00 0.00 C ATOM 523 C TRP A 33 3.439 7.304 -4.682 1.00 0.00 C ATOM 524 O TRP A 33 4.403 6.952 -5.340 1.00 0.00 O ATOM 525 CB TRP A 33 1.608 6.264 -3.315 1.00 0.00 C ATOM 526 CG TRP A 33 2.334 5.164 -2.615 1.00 0.00 C ATOM 527 CD1 TRP A 33 3.411 5.331 -1.815 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.060 3.735 -2.643 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.815 4.092 -1.349 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.014 3.079 -1.832 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.086 2.953 -3.286 1.00 0.00 C ATOM 532 CZ2 TRP A 33 3.004 1.697 -1.664 1.00 0.00 C ATOM 533 CZ3 TRP A 33 1.072 1.559 -3.122 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.030 0.932 -2.312 1.00 0.00 C ATOM 535 OXT TRP A 33 3.415 8.307 -3.988 1.00 0.00 O ATOM 0 H TRP A 33 2.867 4.417 -4.581 1.00 0.00 H new ATOM 0 HA TRP A 33 1.436 6.909 -5.365 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.710 7.195 -2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.543 6.037 -3.366 1.00 0.00 H new ATOM 0 HD1 TRP A 33 3.879 6.275 -1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.608 3.946 -0.725 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.343 3.427 -3.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.743 1.220 -1.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.320 0.967 -3.622 1.00 0.00 H new ATOM 0 HH2 TRP A 33 2.015 -0.141 -2.189 1.00 0.00 H new TER 546 TRP A 33