USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 hydrogens (2 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 22 ASN : amide:sc= -3.42! C(o=-2!,f=-9.6!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -173:sc= 1.44 (180deg=0.689) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 1.24 K(o=1.2,f=-0.038) USER MOD Single : A 14 SER OG : rot 162:sc= 0.36 USER MOD Single : A 17 ASN : amide:sc= 1.21 K(o=1.2,f=-0.019) USER MOD Single : A 29 MET CE :methyl -114:sc= -0.273 (180deg=-2.17!) USER MOD Single : A 31 TYR OH : rot -145:sc= 1.24 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -10:sc= -0.36 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.093 17.542 0.889 1.00 0.00 N ATOM 2 CA GLU A 1 -4.126 16.133 0.515 1.00 0.00 C ATOM 3 C GLU A 1 -4.381 15.282 1.731 1.00 0.00 C ATOM 4 O GLU A 1 -3.633 15.345 2.712 1.00 0.00 O ATOM 5 CB GLU A 1 -2.800 15.706 -0.120 1.00 0.00 C ATOM 6 CG GLU A 1 -2.690 14.208 -0.382 1.00 0.00 C ATOM 7 CD GLU A 1 -1.332 13.810 -0.870 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.363 13.862 -0.080 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.202 13.418 -2.045 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.917 18.122 0.044 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.006 17.811 1.309 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.333 17.700 1.582 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.929 15.997 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.672 16.239 -1.062 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.982 16.011 0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.917 13.664 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.438 13.915 -1.119 1.00 0.00 H new ATOM 18 N HIS A 2 -5.441 14.523 1.695 1.00 0.00 N ATOM 19 CA HIS A 2 -5.696 13.563 2.722 1.00 0.00 C ATOM 20 C HIS A 2 -5.290 12.223 2.160 1.00 0.00 C ATOM 21 O HIS A 2 -5.898 11.729 1.209 1.00 0.00 O ATOM 22 CB HIS A 2 -7.191 13.554 3.125 1.00 0.00 C ATOM 23 CG HIS A 2 -7.529 12.596 4.253 1.00 0.00 C ATOM 24 ND1 HIS A 2 -7.813 12.992 5.540 1.00 0.00 N ATOM 25 CD2 HIS A 2 -7.637 11.240 4.254 1.00 0.00 C ATOM 26 CE1 HIS A 2 -8.071 11.905 6.268 1.00 0.00 C ATOM 27 NE2 HIS A 2 -7.980 10.806 5.532 1.00 0.00 N ATOM 0 H HIS A 2 -6.145 14.555 0.957 1.00 0.00 H new ATOM 0 HA HIS A 2 -5.134 13.804 3.624 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.481 14.562 3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.789 13.294 2.252 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.481 10.600 3.398 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -8.321 11.918 7.319 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -8.130 9.844 5.838 1.00 0.00 H new ATOM 35 N CYS A 3 -4.257 11.670 2.688 1.00 0.00 N ATOM 36 CA CYS A 3 -3.800 10.398 2.241 1.00 0.00 C ATOM 37 C CYS A 3 -4.523 9.292 2.995 1.00 0.00 C ATOM 38 O CYS A 3 -4.578 9.297 4.231 1.00 0.00 O ATOM 39 CB CYS A 3 -2.278 10.295 2.361 1.00 0.00 C ATOM 40 SG CYS A 3 -1.619 10.673 4.016 1.00 0.00 S ATOM 0 H CYS A 3 -3.705 12.083 3.440 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.036 10.280 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.973 9.286 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.823 10.974 1.640 1.00 0.00 H new ATOM 45 N ALA A 4 -5.129 8.400 2.261 1.00 0.00 N ATOM 46 CA ALA A 4 -5.835 7.280 2.822 1.00 0.00 C ATOM 47 C ALA A 4 -5.631 6.105 1.911 1.00 0.00 C ATOM 48 O ALA A 4 -5.279 6.295 0.737 1.00 0.00 O ATOM 49 CB ALA A 4 -7.322 7.588 2.973 1.00 0.00 C ATOM 0 H ALA A 4 -5.147 8.431 1.242 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.450 7.061 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.831 6.724 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.451 8.447 3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.748 7.814 1.995 1.00 0.00 H new ATOM 55 N ASP A 5 -5.799 4.912 2.426 1.00 0.00 N ATOM 56 CA ASP A 5 -5.648 3.718 1.604 1.00 0.00 C ATOM 57 C ASP A 5 -6.796 3.643 0.611 1.00 0.00 C ATOM 58 O ASP A 5 -7.907 4.130 0.892 1.00 0.00 O ATOM 59 CB ASP A 5 -5.621 2.426 2.441 1.00 0.00 C ATOM 60 CG ASP A 5 -4.563 2.380 3.526 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.372 2.628 3.268 1.00 0.00 O ATOM 62 OD2 ASP A 5 -4.911 2.045 4.677 1.00 0.00 O ATOM 0 H ASP A 5 -6.038 4.733 3.401 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.691 3.797 1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.599 2.292 2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.467 1.581 1.770 1.00 0.00 H new ATOM 67 N GLU A 6 -6.527 3.101 -0.552 1.00 0.00 N ATOM 68 CA GLU A 6 -7.520 2.917 -1.576 1.00 0.00 C ATOM 69 C GLU A 6 -8.532 1.881 -1.107 1.00 0.00 C ATOM 70 O GLU A 6 -8.164 0.801 -0.660 1.00 0.00 O ATOM 71 CB GLU A 6 -6.824 2.501 -2.894 1.00 0.00 C ATOM 72 CG GLU A 6 -7.743 2.061 -4.025 1.00 0.00 C ATOM 73 CD GLU A 6 -8.781 3.079 -4.408 1.00 0.00 C ATOM 74 OE1 GLU A 6 -8.491 3.988 -5.212 1.00 0.00 O ATOM 75 OE2 GLU A 6 -9.924 2.973 -3.940 1.00 0.00 O ATOM 0 H GLU A 6 -5.598 2.772 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.058 3.846 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.225 3.341 -3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.134 1.686 -2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.137 1.829 -4.901 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.245 1.139 -3.732 1.00 0.00 H new ATOM 82 N LYS A 7 -9.791 2.224 -1.183 1.00 0.00 N ATOM 83 CA LYS A 7 -10.856 1.358 -0.723 1.00 0.00 C ATOM 84 C LYS A 7 -11.143 0.240 -1.705 1.00 0.00 C ATOM 85 O LYS A 7 -11.806 -0.738 -1.371 1.00 0.00 O ATOM 86 CB LYS A 7 -12.118 2.155 -0.444 1.00 0.00 C ATOM 87 CG LYS A 7 -12.694 2.864 -1.656 1.00 0.00 C ATOM 88 CD LYS A 7 -13.977 3.570 -1.306 1.00 0.00 C ATOM 89 CE LYS A 7 -13.762 4.712 -0.325 1.00 0.00 C ATOM 90 NZ LYS A 7 -15.037 5.352 0.032 1.00 0.00 N ATOM 0 H LYS A 7 -10.112 3.113 -1.566 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.517 0.900 0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.874 1.484 -0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.902 2.896 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -11.971 3.584 -2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.877 2.142 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.435 3.958 -2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.677 2.853 -0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.276 4.335 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.091 5.451 -0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.861 6.127 0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.487 5.731 -0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.666 4.651 0.472 1.00 0.00 H new ATOM 104 N ASN A 8 -10.681 0.396 -2.912 1.00 0.00 N ATOM 105 CA ASN A 8 -10.879 -0.622 -3.955 1.00 0.00 C ATOM 106 C ASN A 8 -9.687 -1.547 -4.018 1.00 0.00 C ATOM 107 O ASN A 8 -9.613 -2.438 -4.861 1.00 0.00 O ATOM 108 CB ASN A 8 -11.104 0.021 -5.332 1.00 0.00 C ATOM 109 CG ASN A 8 -12.367 0.851 -5.409 1.00 0.00 C ATOM 110 OD1 ASN A 8 -13.434 0.357 -5.757 1.00 0.00 O ATOM 111 ND2 ASN A 8 -12.260 2.106 -5.073 1.00 0.00 N ATOM 0 H ASN A 8 -10.159 1.217 -3.219 1.00 0.00 H new ATOM 0 HA ASN A 8 -11.770 -1.193 -3.693 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.249 0.651 -5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.147 -0.763 -6.088 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.081 2.711 -5.094 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.356 2.482 -4.789 1.00 0.00 H new ATOM 118 N PHE A 9 -8.776 -1.344 -3.115 1.00 0.00 N ATOM 119 CA PHE A 9 -7.565 -2.100 -3.037 1.00 0.00 C ATOM 120 C PHE A 9 -7.524 -2.692 -1.655 1.00 0.00 C ATOM 121 O PHE A 9 -7.998 -2.056 -0.709 1.00 0.00 O ATOM 122 CB PHE A 9 -6.400 -1.140 -3.214 1.00 0.00 C ATOM 123 CG PHE A 9 -5.111 -1.811 -3.467 1.00 0.00 C ATOM 124 CD1 PHE A 9 -4.874 -2.375 -4.689 1.00 0.00 C ATOM 125 CD2 PHE A 9 -4.137 -1.869 -2.506 1.00 0.00 C ATOM 126 CE1 PHE A 9 -3.694 -2.982 -4.958 1.00 0.00 C ATOM 127 CE2 PHE A 9 -2.939 -2.485 -2.763 1.00 0.00 C ATOM 128 CZ PHE A 9 -2.713 -3.042 -3.994 1.00 0.00 C ATOM 0 H PHE A 9 -8.858 -0.628 -2.393 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.511 -2.879 -3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.618 -0.467 -4.043 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.309 -0.524 -2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.639 -2.336 -5.451 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.314 -1.426 -1.537 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.522 -3.420 -5.930 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.177 -2.531 -1.999 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.771 -3.525 -4.207 1.00 0.00 H new ATOM 138 N ASP A 10 -7.017 -3.883 -1.501 1.00 0.00 N ATOM 139 CA ASP A 10 -6.974 -4.449 -0.182 1.00 0.00 C ATOM 140 C ASP A 10 -5.584 -4.336 0.367 1.00 0.00 C ATOM 141 O ASP A 10 -4.723 -5.192 0.138 1.00 0.00 O ATOM 142 CB ASP A 10 -7.464 -5.885 -0.120 1.00 0.00 C ATOM 143 CG ASP A 10 -7.836 -6.271 1.297 1.00 0.00 C ATOM 144 OD1 ASP A 10 -9.014 -6.083 1.680 1.00 0.00 O ATOM 145 OD2 ASP A 10 -6.984 -6.763 2.055 1.00 0.00 O ATOM 0 H ASP A 10 -6.638 -4.466 -2.247 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.666 -3.875 0.434 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.329 -6.007 -0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.688 -6.554 -0.491 1.00 0.00 H new ATOM 150 N CYS A 11 -5.357 -3.261 1.056 1.00 0.00 N ATOM 151 CA CYS A 11 -4.064 -2.946 1.612 1.00 0.00 C ATOM 152 C CYS A 11 -3.689 -3.868 2.740 1.00 0.00 C ATOM 153 O CYS A 11 -2.514 -4.037 3.050 1.00 0.00 O ATOM 154 CB CYS A 11 -4.048 -1.505 2.067 1.00 0.00 C ATOM 155 SG CYS A 11 -4.203 -0.350 0.698 1.00 0.00 S ATOM 0 H CYS A 11 -6.072 -2.562 1.255 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.317 -3.089 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.864 -1.340 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.120 -1.307 2.602 1.00 0.00 H new ATOM 160 N ARG A 12 -4.677 -4.513 3.316 1.00 0.00 N ATOM 161 CA ARG A 12 -4.441 -5.387 4.440 1.00 0.00 C ATOM 162 C ARG A 12 -3.781 -6.663 3.906 1.00 0.00 C ATOM 163 O ARG A 12 -2.793 -7.158 4.460 1.00 0.00 O ATOM 164 CB ARG A 12 -5.759 -5.718 5.149 1.00 0.00 C ATOM 165 CG ARG A 12 -6.768 -4.557 5.235 1.00 0.00 C ATOM 166 CD ARG A 12 -6.203 -3.268 5.853 1.00 0.00 C ATOM 167 NE ARG A 12 -7.213 -2.184 5.832 1.00 0.00 N ATOM 168 CZ ARG A 12 -6.969 -0.855 5.651 1.00 0.00 C ATOM 169 NH1 ARG A 12 -5.736 -0.403 5.475 1.00 0.00 N ATOM 170 NH2 ARG A 12 -7.977 0.011 5.651 1.00 0.00 N ATOM 0 H ARG A 12 -5.652 -4.448 3.024 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.791 -4.902 5.168 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.232 -6.552 4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.534 -6.058 6.160 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.134 -4.335 4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.627 -4.881 5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.890 -3.459 6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.316 -2.955 5.303 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.186 -2.459 5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.950 -1.053 5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.573 0.595 5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.933 -0.319 5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.795 1.005 5.516 1.00 0.00 H new ATOM 184 N ARG A 13 -4.319 -7.147 2.790 1.00 0.00 N ATOM 185 CA ARG A 13 -3.788 -8.295 2.061 1.00 0.00 C ATOM 186 C ARG A 13 -2.351 -8.018 1.620 1.00 0.00 C ATOM 187 O ARG A 13 -1.442 -8.821 1.867 1.00 0.00 O ATOM 188 CB ARG A 13 -4.652 -8.547 0.830 1.00 0.00 C ATOM 189 CG ARG A 13 -4.320 -9.807 0.059 1.00 0.00 C ATOM 190 CD ARG A 13 -5.226 -9.947 -1.149 1.00 0.00 C ATOM 191 NE ARG A 13 -6.650 -9.995 -0.776 1.00 0.00 N ATOM 192 CZ ARG A 13 -7.688 -9.940 -1.633 1.00 0.00 C ATOM 193 NH1 ARG A 13 -7.481 -9.830 -2.953 1.00 0.00 N ATOM 194 NH2 ARG A 13 -8.927 -9.986 -1.162 1.00 0.00 N ATOM 0 H ARG A 13 -5.152 -6.745 2.359 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.799 -9.170 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.696 -8.595 1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.558 -7.693 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.279 -9.780 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.432 -10.676 0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.058 -9.109 -1.826 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.964 -10.854 -1.694 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.869 -10.077 0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.530 -9.787 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.275 -9.789 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.088 -10.062 -0.158 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.719 -9.945 -1.804 1.00 0.00 H new ATOM 208 N SER A 14 -2.144 -6.873 0.992 1.00 0.00 N ATOM 209 CA SER A 14 -0.831 -6.473 0.523 1.00 0.00 C ATOM 210 C SER A 14 0.168 -6.317 1.693 1.00 0.00 C ATOM 211 O SER A 14 1.373 -6.582 1.545 1.00 0.00 O ATOM 212 CB SER A 14 -0.961 -5.194 -0.303 1.00 0.00 C ATOM 213 OG SER A 14 -1.843 -5.418 -1.399 1.00 0.00 O ATOM 0 H SER A 14 -2.881 -6.196 0.794 1.00 0.00 H new ATOM 0 HA SER A 14 -0.423 -7.257 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.339 -4.384 0.321 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.018 -4.885 -0.669 1.00 0.00 H new ATOM 0 HG SER A 14 -2.150 -4.557 -1.753 1.00 0.00 H new ATOM 219 N LEU A 15 -0.335 -5.935 2.857 1.00 0.00 N ATOM 220 CA LEU A 15 0.495 -5.824 4.039 1.00 0.00 C ATOM 221 C LEU A 15 0.974 -7.202 4.473 1.00 0.00 C ATOM 222 O LEU A 15 2.170 -7.419 4.659 1.00 0.00 O ATOM 223 CB LEU A 15 -0.260 -5.139 5.181 1.00 0.00 C ATOM 224 CG LEU A 15 0.526 -4.923 6.477 1.00 0.00 C ATOM 225 CD1 LEU A 15 1.732 -4.031 6.231 1.00 0.00 C ATOM 226 CD2 LEU A 15 -0.370 -4.331 7.549 1.00 0.00 C ATOM 0 H LEU A 15 -1.316 -5.697 3.005 1.00 0.00 H new ATOM 0 HA LEU A 15 1.360 -5.209 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.610 -4.169 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.145 -5.733 5.412 1.00 0.00 H new ATOM 0 HG LEU A 15 0.885 -5.891 6.826 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.277 -3.890 7.165 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.387 -4.499 5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.398 -3.063 5.856 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.205 -4.184 8.463 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.761 -3.372 7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.199 -5.011 7.747 1.00 0.00 H new ATOM 238 N ARG A 16 0.034 -8.126 4.567 1.00 0.00 N ATOM 239 CA ARG A 16 0.294 -9.505 4.988 1.00 0.00 C ATOM 240 C ARG A 16 1.227 -10.235 4.028 1.00 0.00 C ATOM 241 O ARG A 16 2.088 -11.012 4.451 1.00 0.00 O ATOM 242 CB ARG A 16 -1.022 -10.265 5.102 1.00 0.00 C ATOM 243 CG ARG A 16 -1.924 -9.768 6.212 1.00 0.00 C ATOM 244 CD ARG A 16 -3.299 -10.408 6.144 1.00 0.00 C ATOM 245 NE ARG A 16 -3.248 -11.876 6.165 1.00 0.00 N ATOM 246 CZ ARG A 16 -4.312 -12.678 6.266 1.00 0.00 C ATOM 247 NH1 ARG A 16 -5.524 -12.165 6.448 1.00 0.00 N ATOM 248 NH2 ARG A 16 -4.154 -13.993 6.185 1.00 0.00 N ATOM 0 H ARG A 16 -0.946 -7.944 4.352 1.00 0.00 H new ATOM 0 HA ARG A 16 0.789 -9.463 5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.555 -10.193 4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.807 -11.321 5.267 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.468 -9.986 7.178 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.023 -8.685 6.144 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.899 -10.058 6.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.802 -10.080 5.235 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.331 -12.317 6.097 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.646 -11.154 6.511 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.333 -12.782 6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.224 -14.387 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.963 -14.610 6.262 1.00 0.00 H new ATOM 262 N ASN A 17 1.069 -9.982 2.742 1.00 0.00 N ATOM 263 CA ASN A 17 1.889 -10.652 1.728 1.00 0.00 C ATOM 264 C ASN A 17 3.234 -9.995 1.567 1.00 0.00 C ATOM 265 O ASN A 17 4.134 -10.542 0.935 1.00 0.00 O ATOM 266 CB ASN A 17 1.173 -10.774 0.384 1.00 0.00 C ATOM 267 CG ASN A 17 0.042 -11.778 0.413 1.00 0.00 C ATOM 268 OD1 ASN A 17 0.226 -12.967 0.139 1.00 0.00 O ATOM 269 ND2 ASN A 17 -1.122 -11.330 0.767 1.00 0.00 N ATOM 0 H ASN A 17 0.387 -9.323 2.368 1.00 0.00 H new ATOM 0 HA ASN A 17 2.057 -11.665 2.095 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.780 -9.799 0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.893 -11.066 -0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.917 -11.966 0.825 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.243 -10.341 0.987 1.00 0.00 H new ATOM 276 N GLY A 18 3.366 -8.807 2.094 1.00 0.00 N ATOM 277 CA GLY A 18 4.660 -8.164 2.108 1.00 0.00 C ATOM 278 C GLY A 18 4.876 -7.211 0.962 1.00 0.00 C ATOM 279 O GLY A 18 5.966 -6.711 0.781 1.00 0.00 O ATOM 0 H GLY A 18 2.608 -8.269 2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.776 -7.622 3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.436 -8.929 2.084 1.00 0.00 H new ATOM 283 N ASP A 19 3.827 -6.922 0.219 1.00 0.00 N ATOM 284 CA ASP A 19 3.905 -5.970 -0.910 1.00 0.00 C ATOM 285 C ASP A 19 4.150 -4.603 -0.349 1.00 0.00 C ATOM 286 O ASP A 19 4.893 -3.804 -0.896 1.00 0.00 O ATOM 287 CB ASP A 19 2.589 -5.928 -1.697 1.00 0.00 C ATOM 288 CG ASP A 19 2.251 -7.206 -2.397 1.00 0.00 C ATOM 289 OD1 ASP A 19 2.309 -7.247 -3.645 1.00 0.00 O ATOM 290 OD2 ASP A 19 1.916 -8.195 -1.723 1.00 0.00 O ATOM 0 H ASP A 19 2.901 -7.325 0.364 1.00 0.00 H new ATOM 0 HA ASP A 19 4.705 -6.287 -1.579 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.778 -5.676 -1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.645 -5.127 -2.434 1.00 0.00 H new ATOM 295 N CYS A 20 3.562 -4.393 0.801 1.00 0.00 N ATOM 296 CA CYS A 20 3.628 -3.150 1.536 1.00 0.00 C ATOM 297 C CYS A 20 5.025 -2.958 2.163 1.00 0.00 C ATOM 298 O CYS A 20 5.357 -1.890 2.677 1.00 0.00 O ATOM 299 CB CYS A 20 2.546 -3.199 2.616 1.00 0.00 C ATOM 300 SG CYS A 20 2.343 -1.715 3.634 1.00 0.00 S ATOM 0 H CYS A 20 3.004 -5.106 1.270 1.00 0.00 H new ATOM 0 HA CYS A 20 3.460 -2.304 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.593 -3.413 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.763 -4.038 3.277 1.00 0.00 H new ATOM 305 N ASP A 21 5.842 -3.992 2.109 1.00 0.00 N ATOM 306 CA ASP A 21 7.184 -3.934 2.668 1.00 0.00 C ATOM 307 C ASP A 21 8.203 -4.031 1.556 1.00 0.00 C ATOM 308 O ASP A 21 9.383 -3.764 1.741 1.00 0.00 O ATOM 309 CB ASP A 21 7.385 -5.100 3.639 1.00 0.00 C ATOM 310 CG ASP A 21 8.717 -5.064 4.359 1.00 0.00 C ATOM 311 OD1 ASP A 21 8.839 -4.314 5.350 1.00 0.00 O ATOM 312 OD2 ASP A 21 9.649 -5.806 3.976 1.00 0.00 O ATOM 0 H ASP A 21 5.601 -4.887 1.683 1.00 0.00 H new ATOM 0 HA ASP A 21 7.311 -2.990 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.582 -5.091 4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.303 -6.038 3.090 1.00 0.00 H new ATOM 317 N ASN A 22 7.733 -4.345 0.387 1.00 0.00 N ATOM 318 CA ASN A 22 8.602 -4.589 -0.722 1.00 0.00 C ATOM 319 C ASN A 22 8.988 -3.284 -1.370 1.00 0.00 C ATOM 320 O ASN A 22 8.137 -2.591 -1.925 1.00 0.00 O ATOM 321 CB ASN A 22 7.945 -5.545 -1.719 1.00 0.00 C ATOM 322 CG ASN A 22 8.880 -5.965 -2.829 1.00 0.00 C ATOM 323 OD1 ASN A 22 8.911 -5.367 -3.903 1.00 0.00 O ATOM 324 ND2 ASN A 22 9.655 -6.976 -2.573 1.00 0.00 N ATOM 0 H ASN A 22 6.739 -4.439 0.176 1.00 0.00 H new ATOM 0 HA ASN A 22 9.513 -5.069 -0.365 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.595 -6.431 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.067 -5.065 -2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.320 -7.300 -3.276 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.599 -7.446 -1.669 1.00 0.00 H new ATOM 331 N ASP A 23 10.278 -2.963 -1.289 1.00 0.00 N ATOM 332 CA ASP A 23 10.851 -1.694 -1.782 1.00 0.00 C ATOM 333 C ASP A 23 10.414 -1.396 -3.200 1.00 0.00 C ATOM 334 O ASP A 23 9.970 -0.293 -3.510 1.00 0.00 O ATOM 335 CB ASP A 23 12.382 -1.731 -1.713 1.00 0.00 C ATOM 336 CG ASP A 23 13.025 -0.441 -2.188 1.00 0.00 C ATOM 337 OD1 ASP A 23 13.341 -0.315 -3.404 1.00 0.00 O ATOM 338 OD2 ASP A 23 13.223 0.479 -1.359 1.00 0.00 O ATOM 0 H ASP A 23 10.973 -3.583 -0.873 1.00 0.00 H new ATOM 0 HA ASP A 23 10.478 -0.899 -1.136 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.690 -1.928 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 23 12.748 -2.559 -2.320 1.00 0.00 H new ATOM 343 N ASP A 24 10.477 -2.408 -4.029 1.00 0.00 N ATOM 344 CA ASP A 24 10.121 -2.313 -5.441 1.00 0.00 C ATOM 345 C ASP A 24 8.659 -1.890 -5.650 1.00 0.00 C ATOM 346 O ASP A 24 8.336 -1.153 -6.586 1.00 0.00 O ATOM 347 CB ASP A 24 10.374 -3.660 -6.112 1.00 0.00 C ATOM 348 CG ASP A 24 10.002 -3.678 -7.564 1.00 0.00 C ATOM 349 OD1 ASP A 24 8.930 -4.197 -7.902 1.00 0.00 O ATOM 350 OD2 ASP A 24 10.786 -3.168 -8.391 1.00 0.00 O ATOM 0 H ASP A 24 10.781 -3.340 -3.747 1.00 0.00 H new ATOM 0 HA ASP A 24 10.744 -1.540 -5.891 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.429 -3.916 -6.011 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.807 -4.431 -5.589 1.00 0.00 H new ATOM 355 N LYS A 25 7.800 -2.301 -4.747 1.00 0.00 N ATOM 356 CA LYS A 25 6.374 -2.047 -4.877 1.00 0.00 C ATOM 357 C LYS A 25 5.972 -0.785 -4.125 1.00 0.00 C ATOM 358 O LYS A 25 4.838 -0.330 -4.246 1.00 0.00 O ATOM 359 CB LYS A 25 5.568 -3.233 -4.317 1.00 0.00 C ATOM 360 CG LYS A 25 6.007 -4.582 -4.812 1.00 0.00 C ATOM 361 CD LYS A 25 5.867 -4.710 -6.302 1.00 0.00 C ATOM 362 CE LYS A 25 6.351 -6.055 -6.751 1.00 0.00 C ATOM 363 NZ LYS A 25 7.805 -6.214 -6.542 1.00 0.00 N ATOM 0 H LYS A 25 8.061 -2.817 -3.907 1.00 0.00 H new ATOM 0 HA LYS A 25 6.158 -1.917 -5.937 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.638 -3.220 -3.229 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.517 -3.092 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.046 -4.750 -4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.415 -5.357 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.824 -4.575 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.438 -3.925 -6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.818 -6.834 -6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.119 -6.191 -7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.122 -7.107 -6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.308 -5.419 -6.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.010 -6.229 -5.522 1.00 0.00 H new ATOM 377 N LEU A 26 6.906 -0.208 -3.371 1.00 0.00 N ATOM 378 CA LEU A 26 6.611 0.940 -2.508 1.00 0.00 C ATOM 379 C LEU A 26 6.021 2.138 -3.221 1.00 0.00 C ATOM 380 O LEU A 26 5.172 2.804 -2.655 1.00 0.00 O ATOM 381 CB LEU A 26 7.785 1.349 -1.618 1.00 0.00 C ATOM 382 CG LEU A 26 8.163 0.366 -0.507 1.00 0.00 C ATOM 383 CD1 LEU A 26 9.312 0.912 0.317 1.00 0.00 C ATOM 384 CD2 LEU A 26 6.965 0.070 0.389 1.00 0.00 C ATOM 0 H LEU A 26 7.878 -0.516 -3.339 1.00 0.00 H new ATOM 0 HA LEU A 26 5.822 0.564 -1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.658 1.503 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.550 2.310 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 26 8.480 -0.566 -0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.567 0.200 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.178 1.069 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.018 1.860 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.259 -0.631 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.614 0.996 0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.164 -0.367 -0.207 1.00 0.00 H new ATOM 396 N LEU A 27 6.433 2.397 -4.464 1.00 0.00 N ATOM 397 CA LEU A 27 5.900 3.498 -5.224 1.00 0.00 C ATOM 398 C LEU A 27 4.382 3.335 -5.328 1.00 0.00 C ATOM 399 O LEU A 27 3.622 4.236 -4.961 1.00 0.00 O ATOM 400 CB LEU A 27 6.544 3.464 -6.594 1.00 0.00 C ATOM 401 CG LEU A 27 6.584 4.750 -7.408 1.00 0.00 C ATOM 402 CD1 LEU A 27 5.209 5.191 -7.890 1.00 0.00 C ATOM 403 CD2 LEU A 27 7.268 5.863 -6.635 1.00 0.00 C ATOM 0 H LEU A 27 7.138 1.848 -4.956 1.00 0.00 H new ATOM 0 HA LEU A 27 6.111 4.455 -4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.570 3.118 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.023 2.712 -7.187 1.00 0.00 H new ATOM 0 HG LEU A 27 7.171 4.531 -8.300 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.303 6.113 -8.464 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.778 4.413 -8.520 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.560 5.363 -7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.283 6.770 -7.239 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.723 6.052 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.290 5.567 -6.399 1.00 0.00 H new ATOM 415 N GLU A 28 3.969 2.140 -5.729 1.00 0.00 N ATOM 416 CA GLU A 28 2.569 1.790 -5.858 1.00 0.00 C ATOM 417 C GLU A 28 1.885 1.841 -4.508 1.00 0.00 C ATOM 418 O GLU A 28 0.742 2.274 -4.402 1.00 0.00 O ATOM 419 CB GLU A 28 2.400 0.394 -6.488 1.00 0.00 C ATOM 420 CG GLU A 28 2.502 0.342 -8.016 1.00 0.00 C ATOM 421 CD GLU A 28 3.752 0.967 -8.580 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.679 2.114 -9.059 1.00 0.00 O ATOM 423 OE2 GLU A 28 4.823 0.320 -8.569 1.00 0.00 O ATOM 0 H GLU A 28 4.606 1.382 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 28 2.101 2.519 -6.519 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.157 -0.269 -6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.429 -0.003 -6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.455 -0.699 -8.335 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.635 0.846 -8.443 1.00 0.00 H new ATOM 430 N MET A 29 2.622 1.492 -3.468 1.00 0.00 N ATOM 431 CA MET A 29 2.070 1.443 -2.126 1.00 0.00 C ATOM 432 C MET A 29 1.879 2.846 -1.598 1.00 0.00 C ATOM 433 O MET A 29 1.035 3.081 -0.778 1.00 0.00 O ATOM 434 CB MET A 29 2.963 0.641 -1.166 1.00 0.00 C ATOM 435 CG MET A 29 3.211 -0.848 -1.506 1.00 0.00 C ATOM 436 SD MET A 29 1.749 -1.942 -1.411 1.00 0.00 S ATOM 437 CE MET A 29 0.915 -1.644 -2.974 1.00 0.00 C ATOM 0 H MET A 29 3.608 1.238 -3.528 1.00 0.00 H new ATOM 0 HA MET A 29 1.107 0.935 -2.183 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.930 1.140 -1.109 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.520 0.691 -0.172 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.620 -0.907 -2.514 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.974 -1.233 -0.829 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.045 -1.163 -2.788 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.531 -0.996 -3.597 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.752 -2.592 -3.486 1.00 0.00 H new ATOM 447 N GLY A 30 2.657 3.781 -2.117 1.00 0.00 N ATOM 448 CA GLY A 30 2.560 5.161 -1.696 1.00 0.00 C ATOM 449 C GLY A 30 1.226 5.775 -2.043 1.00 0.00 C ATOM 450 O GLY A 30 0.709 6.606 -1.302 1.00 0.00 O ATOM 0 H GLY A 30 3.363 3.605 -2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.716 5.221 -0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.356 5.738 -2.166 1.00 0.00 H new ATOM 454 N TYR A 31 0.666 5.381 -3.164 1.00 0.00 N ATOM 455 CA TYR A 31 -0.626 5.893 -3.537 1.00 0.00 C ATOM 456 C TYR A 31 -1.762 4.950 -3.209 1.00 0.00 C ATOM 457 O TYR A 31 -2.845 5.386 -2.806 1.00 0.00 O ATOM 458 CB TYR A 31 -0.673 6.432 -4.962 1.00 0.00 C ATOM 459 CG TYR A 31 -0.165 5.538 -6.055 1.00 0.00 C ATOM 460 CD1 TYR A 31 -1.001 4.667 -6.709 1.00 0.00 C ATOM 461 CD2 TYR A 31 1.152 5.610 -6.464 1.00 0.00 C ATOM 462 CE1 TYR A 31 -0.542 3.891 -7.739 1.00 0.00 C ATOM 463 CE2 TYR A 31 1.621 4.835 -7.482 1.00 0.00 C ATOM 464 CZ TYR A 31 0.773 3.976 -8.124 1.00 0.00 C ATOM 465 OH TYR A 31 1.233 3.210 -9.165 1.00 0.00 O ATOM 0 H TYR A 31 1.079 4.719 -3.821 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.787 6.762 -2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.707 6.690 -5.191 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.100 7.359 -4.991 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.035 4.593 -6.407 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.824 6.294 -5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.212 3.214 -8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.657 4.899 -7.780 1.00 0.00 H new ATOM 0 HH TYR A 31 2.158 2.939 -8.988 1.00 0.00 H new ATOM 475 N TYR A 32 -1.520 3.672 -3.357 1.00 0.00 N ATOM 476 CA TYR A 32 -2.525 2.663 -3.008 1.00 0.00 C ATOM 477 C TYR A 32 -2.739 2.538 -1.514 1.00 0.00 C ATOM 478 O TYR A 32 -3.874 2.554 -1.052 1.00 0.00 O ATOM 479 CB TYR A 32 -2.244 1.274 -3.622 1.00 0.00 C ATOM 480 CG TYR A 32 -2.623 1.164 -5.070 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.675 0.966 -6.058 1.00 0.00 C ATOM 482 CD2 TYR A 32 -3.949 1.269 -5.447 1.00 0.00 C ATOM 483 CE1 TYR A 32 -2.042 0.877 -7.384 1.00 0.00 C ATOM 484 CE2 TYR A 32 -4.325 1.179 -6.759 1.00 0.00 C ATOM 485 CZ TYR A 32 -3.370 0.984 -7.728 1.00 0.00 C ATOM 486 OH TYR A 32 -3.748 0.912 -9.051 1.00 0.00 O ATOM 0 H TYR A 32 -0.643 3.293 -3.714 1.00 0.00 H new ATOM 0 HA TYR A 32 -3.447 3.036 -3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.183 1.048 -3.516 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.789 0.519 -3.055 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.633 0.880 -5.787 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.703 1.425 -4.690 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.293 0.724 -8.147 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.367 1.261 -7.032 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.721 1.005 -9.119 1.00 0.00 H new ATOM 496 N CYS A 33 -1.665 2.468 -0.760 1.00 0.00 N ATOM 497 CA CYS A 33 -1.772 2.202 0.668 1.00 0.00 C ATOM 498 C CYS A 33 -0.846 3.109 1.502 1.00 0.00 C ATOM 499 O CYS A 33 0.039 2.609 2.237 1.00 0.00 O ATOM 500 CB CYS A 33 -1.408 0.747 0.921 1.00 0.00 C ATOM 501 SG CYS A 33 -2.344 -0.427 -0.094 1.00 0.00 S ATOM 0 H CYS A 33 -0.712 2.590 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.797 2.410 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.344 0.610 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.576 0.518 1.973 1.00 0.00 H new ATOM 506 N PRO A 34 -1.028 4.455 1.446 1.00 0.00 N ATOM 507 CA PRO A 34 -0.175 5.375 2.180 1.00 0.00 C ATOM 508 C PRO A 34 -0.329 5.214 3.692 1.00 0.00 C ATOM 509 O PRO A 34 0.589 5.486 4.464 1.00 0.00 O ATOM 510 CB PRO A 34 -0.666 6.753 1.743 1.00 0.00 C ATOM 511 CG PRO A 34 -2.064 6.523 1.322 1.00 0.00 C ATOM 512 CD PRO A 34 -2.067 5.174 0.685 1.00 0.00 C ATOM 0 HA PRO A 34 0.881 5.203 1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.609 7.473 2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.064 7.150 0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.742 6.557 2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.395 7.290 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.039 4.689 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.828 5.227 -0.377 1.00 0.00 H new ATOM 520 N VAL A 35 -1.463 4.736 4.108 1.00 0.00 N ATOM 521 CA VAL A 35 -1.723 4.593 5.508 1.00 0.00 C ATOM 522 C VAL A 35 -1.205 3.268 6.027 1.00 0.00 C ATOM 523 O VAL A 35 -0.454 3.236 7.003 1.00 0.00 O ATOM 524 CB VAL A 35 -3.209 4.773 5.833 1.00 0.00 C ATOM 525 CG1 VAL A 35 -3.453 4.654 7.329 1.00 0.00 C ATOM 526 CG2 VAL A 35 -3.654 6.121 5.330 1.00 0.00 C ATOM 0 H VAL A 35 -2.224 4.438 3.497 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.183 5.389 6.020 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.786 3.989 5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.515 4.785 7.536 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.135 3.669 7.672 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.884 5.422 7.853 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.711 6.262 5.555 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.071 6.902 5.818 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.502 6.175 4.252 1.00 0.00 H new ATOM 536 N THR A 36 -1.545 2.196 5.344 1.00 0.00 N ATOM 537 CA THR A 36 -1.130 0.855 5.751 1.00 0.00 C ATOM 538 C THR A 36 0.402 0.724 5.792 1.00 0.00 C ATOM 539 O THR A 36 0.967 0.164 6.733 1.00 0.00 O ATOM 540 CB THR A 36 -1.710 -0.206 4.800 1.00 0.00 C ATOM 541 OG1 THR A 36 -3.123 -0.069 4.747 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.387 -1.606 5.275 1.00 0.00 C ATOM 0 H THR A 36 -2.112 2.220 4.497 1.00 0.00 H new ATOM 0 HA THR A 36 -1.517 0.690 6.756 1.00 0.00 H new ATOM 0 HB THR A 36 -1.266 -0.053 3.816 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.417 0.555 5.443 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.811 -2.332 4.582 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.306 -1.735 5.319 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.812 -1.761 6.267 1.00 0.00 H new ATOM 550 N CYS A 37 1.058 1.274 4.802 1.00 0.00 N ATOM 551 CA CYS A 37 2.501 1.183 4.706 1.00 0.00 C ATOM 552 C CYS A 37 3.229 2.269 5.513 1.00 0.00 C ATOM 553 O CYS A 37 4.454 2.338 5.506 1.00 0.00 O ATOM 554 CB CYS A 37 2.915 1.193 3.251 1.00 0.00 C ATOM 555 SG CYS A 37 2.240 -0.198 2.305 1.00 0.00 S ATOM 0 H CYS A 37 0.616 1.794 4.044 1.00 0.00 H new ATOM 0 HA CYS A 37 2.803 0.238 5.157 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.588 2.127 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.003 1.171 3.190 1.00 0.00 H new ATOM 560 N GLY A 38 2.482 3.110 6.203 1.00 0.00 N ATOM 561 CA GLY A 38 3.094 4.094 7.077 1.00 0.00 C ATOM 562 C GLY A 38 3.748 5.266 6.362 1.00 0.00 C ATOM 563 O GLY A 38 4.871 5.651 6.688 1.00 0.00 O ATOM 0 H GLY A 38 1.463 3.133 6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.333 4.480 7.755 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.845 3.597 7.691 1.00 0.00 H new ATOM 567 N PHE A 39 3.067 5.821 5.391 1.00 0.00 N ATOM 568 CA PHE A 39 3.525 7.033 4.708 1.00 0.00 C ATOM 569 C PHE A 39 2.887 8.235 5.377 1.00 0.00 C ATOM 570 O PHE A 39 3.317 9.378 5.200 1.00 0.00 O ATOM 571 CB PHE A 39 3.110 7.034 3.227 1.00 0.00 C ATOM 572 CG PHE A 39 3.765 6.001 2.365 1.00 0.00 C ATOM 573 CD1 PHE A 39 3.230 4.737 2.240 1.00 0.00 C ATOM 574 CD2 PHE A 39 4.908 6.314 1.653 1.00 0.00 C ATOM 575 CE1 PHE A 39 3.838 3.799 1.416 1.00 0.00 C ATOM 576 CE2 PHE A 39 5.514 5.384 0.837 1.00 0.00 C ATOM 577 CZ PHE A 39 4.980 4.126 0.720 1.00 0.00 C ATOM 0 H PHE A 39 2.180 5.456 5.043 1.00 0.00 H new ATOM 0 HA PHE A 39 4.613 7.070 4.768 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.030 6.894 3.172 1.00 0.00 H new ATOM 0 HB3 PHE A 39 3.326 8.018 2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.335 4.475 2.785 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.333 7.303 1.738 1.00 0.00 H new ATOM 0 HE1 PHE A 39 3.414 2.810 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 39 6.408 5.645 0.290 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.454 3.394 0.083 1.00 0.00 H new ATOM 587 N CYS A 40 1.849 7.964 6.134 1.00 0.00 N ATOM 588 CA CYS A 40 1.082 8.991 6.790 1.00 0.00 C ATOM 589 C CYS A 40 1.030 8.730 8.285 1.00 0.00 C ATOM 590 O CYS A 40 0.136 8.033 8.777 1.00 0.00 O ATOM 591 CB CYS A 40 -0.330 9.010 6.208 1.00 0.00 C ATOM 592 SG CYS A 40 -0.367 9.131 4.389 1.00 0.00 S ATOM 0 H CYS A 40 1.513 7.017 6.311 1.00 0.00 H new ATOM 0 HA CYS A 40 1.555 9.959 6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.853 8.104 6.514 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.877 9.852 6.631 1.00 0.00 H new HETATM 596 N NH2 A 41 1.987 9.252 9.004 1.00 0.00 N TER 599 NH2 A 41