USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 ASP N :NH3+ -135:sc= 0.112 (180deg=0.0276) USER MOD Single : A 9 GLN : amide:sc= -1.04 K(o=-1,f=-0.17) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 ASN : amide:sc= -0.419 X(o=-0.42,f=-0.46) USER MOD Single : A 21 THR OG1 : rot -14:sc= 0.586 USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= -0.0213 (180deg=-0.288) USER MOD Single : A 31 SER OG : rot 70:sc= 0.805 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.715 -6.789 -4.574 1.00 0.00 N ATOM 2 CA ASP A 1 -8.460 -7.452 -3.281 1.00 0.00 C ATOM 3 C ASP A 1 -7.813 -6.469 -2.312 1.00 0.00 C ATOM 4 O ASP A 1 -7.578 -5.318 -2.670 1.00 0.00 O ATOM 5 CB ASP A 1 -7.563 -8.691 -3.423 1.00 0.00 C ATOM 6 CG ASP A 1 -6.104 -8.319 -3.579 1.00 0.00 C ATOM 7 OD1 ASP A 1 -5.835 -7.195 -4.046 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.265 -9.176 -3.247 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.672 -7.028 -4.904 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.636 -5.759 -4.457 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.017 -7.112 -5.274 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.424 -7.784 -2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.683 -9.328 -2.547 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.883 -9.273 -4.287 1.00 0.00 H new ATOM 15 N ILE A 2 -7.468 -6.928 -1.110 1.00 0.00 N ATOM 16 CA ILE A 2 -6.811 -6.101 -0.110 1.00 0.00 C ATOM 17 C ILE A 2 -5.529 -5.460 -0.631 1.00 0.00 C ATOM 18 O ILE A 2 -5.179 -4.371 -0.201 1.00 0.00 O ATOM 19 CB ILE A 2 -6.503 -6.947 1.132 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.053 -6.145 2.352 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.423 -8.012 0.892 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.186 -5.316 2.950 1.00 0.00 C ATOM 0 H ILE A 2 -7.638 -7.886 -0.806 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.494 -5.290 0.144 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.468 -7.411 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.666 -6.827 3.109 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.233 -5.485 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.255 -8.573 1.811 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.751 -8.692 0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.495 -7.527 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.816 -4.764 3.814 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.557 -4.614 2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.996 -5.977 3.261 1.00 0.00 H new ATOM 34 N CYS A 3 -4.794 -6.113 -1.524 1.00 0.00 N ATOM 35 CA CYS A 3 -3.558 -5.535 -2.030 1.00 0.00 C ATOM 36 C CYS A 3 -3.846 -4.280 -2.841 1.00 0.00 C ATOM 37 O CYS A 3 -3.067 -3.329 -2.827 1.00 0.00 O ATOM 38 CB CYS A 3 -2.793 -6.548 -2.882 1.00 0.00 C ATOM 39 SG CYS A 3 -1.015 -6.252 -2.839 1.00 0.00 S ATOM 0 H CYS A 3 -5.029 -7.029 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.938 -5.264 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.002 -7.556 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.145 -6.496 -3.912 1.00 0.00 H new ATOM 44 N ASP A 4 -4.974 -4.264 -3.550 1.00 0.00 N ATOM 45 CA ASP A 4 -5.473 -3.061 -4.204 1.00 0.00 C ATOM 46 C ASP A 4 -5.965 -2.062 -3.156 1.00 0.00 C ATOM 47 O ASP A 4 -5.665 -0.872 -3.237 1.00 0.00 O ATOM 48 CB ASP A 4 -6.570 -3.438 -5.201 1.00 0.00 C ATOM 49 CG ASP A 4 -7.350 -2.237 -5.680 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.389 -1.937 -5.052 1.00 0.00 O ATOM 51 OD2 ASP A 4 -6.990 -1.675 -6.740 1.00 0.00 O ATOM 0 H ASP A 4 -5.565 -5.084 -3.685 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.670 -2.578 -4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.121 -3.942 -6.057 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.252 -4.149 -4.735 1.00 0.00 H new ATOM 56 N ILE A 5 -6.708 -2.544 -2.158 1.00 0.00 N ATOM 57 CA ILE A 5 -7.188 -1.692 -1.072 1.00 0.00 C ATOM 58 C ILE A 5 -6.024 -0.925 -0.451 1.00 0.00 C ATOM 59 O ILE A 5 -6.084 0.291 -0.349 1.00 0.00 O ATOM 60 CB ILE A 5 -7.929 -2.484 0.020 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.143 -3.202 -0.573 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.393 -1.587 1.173 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.030 -3.902 0.457 1.00 0.00 C ATOM 0 H ILE A 5 -6.990 -3.521 -2.081 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.903 -0.995 -1.509 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.220 -3.211 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.746 -2.478 -1.121 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.796 -3.940 -1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.910 -2.191 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.528 -1.107 1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.071 -0.824 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.866 -4.384 -0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.446 -4.653 0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.411 -3.168 1.167 1.00 0.00 H new ATOM 75 N ALA A 6 -4.996 -1.624 0.018 1.00 0.00 N ATOM 76 CA ALA A 6 -3.862 -1.064 0.731 1.00 0.00 C ATOM 77 C ALA A 6 -3.229 0.060 -0.079 1.00 0.00 C ATOM 78 O ALA A 6 -2.872 1.097 0.479 1.00 0.00 O ATOM 79 CB ALA A 6 -2.854 -2.184 1.011 1.00 0.00 C ATOM 0 H ALA A 6 -4.931 -2.636 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.191 -0.637 1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.997 -1.776 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.327 -2.956 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.520 -2.617 0.068 1.00 0.00 H new ATOM 85 N ILE A 7 -3.124 -0.141 -1.393 1.00 0.00 N ATOM 86 CA ILE A 7 -2.653 0.880 -2.306 1.00 0.00 C ATOM 87 C ILE A 7 -3.591 2.079 -2.287 1.00 0.00 C ATOM 88 O ILE A 7 -3.150 3.193 -2.008 1.00 0.00 O ATOM 89 CB ILE A 7 -2.411 0.280 -3.700 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.215 -0.685 -3.616 1.00 0.00 C ATOM 91 CG2 ILE A 7 -2.104 1.370 -4.730 1.00 0.00 C ATOM 92 CD1 ILE A 7 -1.004 -1.422 -4.936 1.00 0.00 C ATOM 0 H ILE A 7 -3.366 -1.022 -1.847 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.685 1.260 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.313 -0.243 -4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.313 -0.129 -3.359 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.383 -1.407 -2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.938 0.913 -5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.946 2.060 -4.791 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.210 1.915 -4.428 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.152 -2.096 -4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.897 -1.997 -5.178 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.812 -0.700 -5.729 1.00 0.00 H new ATOM 104 N ALA A 8 -4.878 1.869 -2.553 1.00 0.00 N ATOM 105 CA ALA A 8 -5.845 2.957 -2.580 1.00 0.00 C ATOM 106 C ALA A 8 -5.813 3.755 -1.269 1.00 0.00 C ATOM 107 O ALA A 8 -5.829 4.988 -1.257 1.00 0.00 O ATOM 108 CB ALA A 8 -7.221 2.345 -2.822 1.00 0.00 C ATOM 0 H ALA A 8 -5.274 0.951 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.603 3.659 -3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.971 3.135 -2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.221 1.814 -3.774 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.456 1.648 -2.017 1.00 0.00 H new ATOM 114 N GLN A 9 -5.740 3.022 -0.162 1.00 0.00 N ATOM 115 CA GLN A 9 -5.768 3.528 1.196 1.00 0.00 C ATOM 116 C GLN A 9 -4.395 4.039 1.630 1.00 0.00 C ATOM 117 O GLN A 9 -4.296 4.560 2.740 1.00 0.00 O ATOM 118 CB GLN A 9 -6.253 2.405 2.131 1.00 0.00 C ATOM 119 CG GLN A 9 -7.768 2.449 2.363 1.00 0.00 C ATOM 120 CD GLN A 9 -8.616 2.530 1.098 1.00 0.00 C ATOM 121 OE1 GLN A 9 -9.372 3.474 0.904 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.546 1.517 0.246 1.00 0.00 N ATOM 0 H GLN A 9 -5.655 2.006 -0.196 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.453 4.374 1.248 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.982 1.439 1.705 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.739 2.487 3.089 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.060 1.559 2.921 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.998 3.309 2.992 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.909 0.741 0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.129 1.513 -0.591 1.00 0.00 H new ATOM 131 N CYS A 10 -3.358 3.870 0.804 1.00 0.00 N ATOM 132 CA CYS A 10 -1.991 4.239 1.117 1.00 0.00 C ATOM 133 C CYS A 10 -1.609 4.045 2.582 1.00 0.00 C ATOM 134 O CYS A 10 -1.272 4.983 3.300 1.00 0.00 O ATOM 135 CB CYS A 10 -1.515 5.538 0.456 1.00 0.00 C ATOM 136 SG CYS A 10 -2.522 6.405 -0.765 1.00 0.00 S ATOM 0 H CYS A 10 -3.459 3.461 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.378 3.491 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.314 6.246 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.560 5.318 -0.021 1.00 0.00 H new ATOM 141 N SER A 11 -1.670 2.790 3.022 1.00 0.00 N ATOM 142 CA SER A 11 -1.411 2.376 4.390 1.00 0.00 C ATOM 143 C SER A 11 -0.452 1.190 4.329 1.00 0.00 C ATOM 144 O SER A 11 -0.840 0.106 3.893 1.00 0.00 O ATOM 145 CB SER A 11 -2.751 2.018 5.049 1.00 0.00 C ATOM 146 OG SER A 11 -2.586 1.539 6.373 1.00 0.00 O ATOM 0 H SER A 11 -1.910 2.010 2.411 1.00 0.00 H new ATOM 0 HA SER A 11 -0.953 3.163 4.989 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.395 2.898 5.060 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.257 1.260 4.451 1.00 0.00 H new ATOM 0 HG SER A 11 -3.463 1.325 6.755 1.00 0.00 H new ATOM 152 N LEU A 12 0.794 1.375 4.770 1.00 0.00 N ATOM 153 CA LEU A 12 1.768 0.293 4.780 1.00 0.00 C ATOM 154 C LEU A 12 1.306 -0.805 5.726 1.00 0.00 C ATOM 155 O LEU A 12 1.459 -1.986 5.436 1.00 0.00 O ATOM 156 CB LEU A 12 3.162 0.790 5.192 1.00 0.00 C ATOM 157 CG LEU A 12 3.837 1.746 4.192 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.347 1.764 4.456 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.647 1.270 2.757 1.00 0.00 C ATOM 0 H LEU A 12 1.147 2.264 5.123 1.00 0.00 H new ATOM 0 HA LEU A 12 1.843 -0.103 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.081 1.295 6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.810 -0.074 5.339 1.00 0.00 H new ATOM 0 HG LEU A 12 3.387 2.730 4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.832 2.439 3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.534 2.106 5.474 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.750 0.759 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.135 1.966 2.075 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.087 0.280 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.583 1.223 2.527 1.00 0.00 H new ATOM 171 N THR A 13 0.694 -0.438 6.845 1.00 0.00 N ATOM 172 CA THR A 13 0.143 -1.427 7.749 1.00 0.00 C ATOM 173 C THR A 13 -0.822 -2.360 7.012 1.00 0.00 C ATOM 174 O THR A 13 -0.761 -3.578 7.171 1.00 0.00 O ATOM 175 CB THR A 13 -0.494 -0.697 8.937 1.00 0.00 C ATOM 176 OG1 THR A 13 0.422 0.269 9.428 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.874 -1.645 10.072 1.00 0.00 C ATOM 0 H THR A 13 0.570 0.530 7.142 1.00 0.00 H new ATOM 0 HA THR A 13 0.928 -2.075 8.139 1.00 0.00 H new ATOM 0 HB THR A 13 -1.411 -0.227 8.582 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.022 0.742 10.187 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.321 -1.076 10.887 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.591 -2.380 9.707 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.018 -2.157 10.433 1.00 0.00 H new ATOM 185 N LEU A 14 -1.672 -1.815 6.147 1.00 0.00 N ATOM 186 CA LEU A 14 -2.665 -2.578 5.449 1.00 0.00 C ATOM 187 C LEU A 14 -2.015 -3.427 4.350 1.00 0.00 C ATOM 188 O LEU A 14 -2.566 -4.447 3.944 1.00 0.00 O ATOM 189 CB LEU A 14 -3.658 -1.531 4.951 1.00 0.00 C ATOM 190 CG LEU A 14 -4.922 -2.075 4.343 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.549 -3.104 5.262 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.910 -0.926 4.130 1.00 0.00 C ATOM 0 H LEU A 14 -1.679 -0.821 5.919 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.181 -3.314 6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.926 -0.884 5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.159 -0.906 4.211 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.683 -2.549 3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.463 -3.488 4.808 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.849 -3.925 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.787 -2.640 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.829 -1.313 3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.136 -0.458 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.470 -0.187 3.460 1.00 0.00 H new ATOM 204 N CYS A 15 -0.813 -3.056 3.892 1.00 0.00 N ATOM 205 CA CYS A 15 -0.081 -3.865 2.913 1.00 0.00 C ATOM 206 C CYS A 15 0.293 -5.215 3.507 1.00 0.00 C ATOM 207 O CYS A 15 0.536 -6.166 2.773 1.00 0.00 O ATOM 208 CB CYS A 15 1.205 -3.191 2.416 1.00 0.00 C ATOM 209 SG CYS A 15 1.027 -1.964 1.117 1.00 0.00 S ATOM 0 H CYS A 15 -0.330 -2.206 4.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.756 -3.985 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.690 -2.715 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.880 -3.969 2.058 1.00 0.00 H new ATOM 214 N GLN A 16 0.382 -5.318 4.829 1.00 0.00 N ATOM 215 CA GLN A 16 0.824 -6.538 5.485 1.00 0.00 C ATOM 216 C GLN A 16 -0.159 -7.686 5.240 1.00 0.00 C ATOM 217 O GLN A 16 0.238 -8.853 5.269 1.00 0.00 O ATOM 218 CB GLN A 16 1.050 -6.246 6.967 1.00 0.00 C ATOM 219 CG GLN A 16 2.107 -5.138 7.113 1.00 0.00 C ATOM 220 CD GLN A 16 2.221 -4.612 8.531 1.00 0.00 C ATOM 221 OE1 GLN A 16 1.323 -4.764 9.350 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.346 -3.980 8.851 1.00 0.00 N ATOM 0 H GLN A 16 0.150 -4.560 5.471 1.00 0.00 H new ATOM 0 HA GLN A 16 1.771 -6.871 5.059 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.115 -5.936 7.435 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.380 -7.149 7.481 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.076 -5.523 6.795 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.857 -4.314 6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.082 -3.864 8.154 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.473 -3.611 9.793 1.00 0.00 H new ATOM 231 N ASP A 17 -1.429 -7.363 4.984 1.00 0.00 N ATOM 232 CA ASP A 17 -2.457 -8.327 4.615 1.00 0.00 C ATOM 233 C ASP A 17 -2.272 -8.803 3.175 1.00 0.00 C ATOM 234 O ASP A 17 -2.824 -9.840 2.807 1.00 0.00 O ATOM 235 CB ASP A 17 -3.850 -7.702 4.767 1.00 0.00 C ATOM 236 CG ASP A 17 -4.270 -7.588 6.215 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.561 -6.945 7.011 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.298 -8.194 6.575 1.00 0.00 O ATOM 0 H ASP A 17 -1.774 -6.404 5.030 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.365 -9.184 5.282 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.854 -6.712 4.310 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.578 -8.306 4.226 1.00 0.00 H new ATOM 243 N CYS A 18 -1.547 -8.040 2.351 1.00 0.00 N ATOM 244 CA CYS A 18 -1.214 -8.438 0.992 1.00 0.00 C ATOM 245 C CYS A 18 0.010 -9.338 0.990 1.00 0.00 C ATOM 246 O CYS A 18 1.008 -9.026 1.641 1.00 0.00 O ATOM 247 CB CYS A 18 -0.971 -7.241 0.077 1.00 0.00 C ATOM 248 SG CYS A 18 -0.391 -7.774 -1.552 1.00 0.00 S ATOM 0 H CYS A 18 -1.176 -7.127 2.615 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.074 -8.982 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.892 -6.669 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.234 -6.577 0.529 1.00 0.00 H new ATOM 253 N GLU A 19 -0.084 -10.431 0.226 1.00 0.00 N ATOM 254 CA GLU A 19 0.962 -11.405 -0.024 1.00 0.00 C ATOM 255 C GLU A 19 2.338 -10.744 -0.078 1.00 0.00 C ATOM 256 O GLU A 19 3.176 -10.956 0.795 1.00 0.00 O ATOM 257 CB GLU A 19 0.609 -12.164 -1.306 1.00 0.00 C ATOM 258 CG GLU A 19 1.616 -13.248 -1.720 1.00 0.00 C ATOM 259 CD GLU A 19 2.499 -12.769 -2.857 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.989 -12.703 -3.992 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.694 -12.534 -2.609 1.00 0.00 O ATOM 0 H GLU A 19 -0.949 -10.666 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 19 1.021 -12.119 0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.369 -12.628 -1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.516 -11.446 -2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.235 -13.519 -0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.081 -14.148 -2.025 1.00 0.00 H new ATOM 268 N ASN A 20 2.569 -9.932 -1.103 1.00 0.00 N ATOM 269 CA ASN A 20 3.856 -9.314 -1.326 1.00 0.00 C ATOM 270 C ASN A 20 3.858 -7.938 -0.688 1.00 0.00 C ATOM 271 O ASN A 20 3.976 -6.912 -1.357 1.00 0.00 O ATOM 272 CB ASN A 20 4.222 -9.302 -2.805 1.00 0.00 C ATOM 273 CG ASN A 20 3.109 -8.872 -3.746 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.585 -7.764 -3.678 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.717 -9.757 -4.647 1.00 0.00 N ATOM 0 H ASN A 20 1.864 -9.688 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 20 4.639 -9.902 -0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.073 -8.635 -2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.550 -10.302 -3.089 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.968 -9.523 -5.299 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.163 -10.673 -4.690 1.00 0.00 H new ATOM 282 N THR A 21 3.795 -7.938 0.641 1.00 0.00 N ATOM 283 CA THR A 21 3.871 -6.750 1.468 1.00 0.00 C ATOM 284 C THR A 21 4.799 -5.660 0.903 1.00 0.00 C ATOM 285 O THR A 21 4.301 -4.571 0.660 1.00 0.00 O ATOM 286 CB THR A 21 4.156 -7.155 2.912 1.00 0.00 C ATOM 287 OG1 THR A 21 3.227 -8.160 3.293 1.00 0.00 O ATOM 288 CG2 THR A 21 4.100 -5.978 3.892 1.00 0.00 C ATOM 0 H THR A 21 3.686 -8.795 1.183 1.00 0.00 H new ATOM 0 HA THR A 21 2.900 -6.254 1.457 1.00 0.00 H new ATOM 0 HB THR A 21 5.177 -7.534 2.957 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.496 -8.194 2.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.312 -6.334 4.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.842 -5.232 3.607 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.107 -5.530 3.866 1.00 0.00 H new ATOM 296 N PRO A 22 6.094 -5.885 0.622 1.00 0.00 N ATOM 297 CA PRO A 22 6.981 -4.809 0.187 1.00 0.00 C ATOM 298 C PRO A 22 6.743 -4.362 -1.260 1.00 0.00 C ATOM 299 O PRO A 22 7.082 -3.235 -1.620 1.00 0.00 O ATOM 300 CB PRO A 22 8.386 -5.366 0.379 1.00 0.00 C ATOM 301 CG PRO A 22 8.189 -6.849 0.098 1.00 0.00 C ATOM 302 CD PRO A 22 6.847 -7.122 0.769 1.00 0.00 C ATOM 0 HA PRO A 22 6.803 -3.904 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.100 -4.913 -0.309 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.759 -5.189 1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.162 -7.062 -0.971 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.989 -7.455 0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.331 -7.957 0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.977 -7.383 1.819 1.00 0.00 H new ATOM 310 N ILE A 23 6.184 -5.204 -2.128 1.00 0.00 N ATOM 311 CA ILE A 23 5.766 -4.727 -3.443 1.00 0.00 C ATOM 312 C ILE A 23 4.622 -3.743 -3.208 1.00 0.00 C ATOM 313 O ILE A 23 4.600 -2.643 -3.757 1.00 0.00 O ATOM 314 CB ILE A 23 5.359 -5.904 -4.330 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.604 -6.749 -4.652 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.550 -5.495 -5.572 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.109 -6.677 -6.092 1.00 0.00 C ATOM 0 H ILE A 23 6.014 -6.194 -1.951 1.00 0.00 H new ATOM 0 HA ILE A 23 6.577 -4.224 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 23 4.658 -6.525 -3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.411 -6.438 -3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.382 -7.790 -4.417 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.298 -6.383 -6.151 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.634 -4.993 -5.260 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.144 -4.818 -6.186 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.989 -7.311 -6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.327 -7.021 -6.769 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.372 -5.647 -6.334 1.00 0.00 H new ATOM 329 N CYS A 24 3.684 -4.136 -2.350 1.00 0.00 N ATOM 330 CA CYS A 24 2.590 -3.268 -1.956 1.00 0.00 C ATOM 331 C CYS A 24 3.121 -1.994 -1.299 1.00 0.00 C ATOM 332 O CYS A 24 2.633 -0.914 -1.610 1.00 0.00 O ATOM 333 CB CYS A 24 1.590 -4.033 -1.094 1.00 0.00 C ATOM 334 SG CYS A 24 0.218 -3.041 -0.477 1.00 0.00 S ATOM 0 H CYS A 24 3.665 -5.058 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 24 2.044 -2.942 -2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.188 -4.862 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.119 -4.466 -0.245 1.00 0.00 H new ATOM 339 N GLU A 25 4.151 -2.086 -0.450 1.00 0.00 N ATOM 340 CA GLU A 25 4.814 -0.931 0.141 1.00 0.00 C ATOM 341 C GLU A 25 5.262 0.025 -0.962 1.00 0.00 C ATOM 342 O GLU A 25 5.001 1.227 -0.920 1.00 0.00 O ATOM 343 CB GLU A 25 6.054 -1.345 0.962 1.00 0.00 C ATOM 344 CG GLU A 25 5.825 -2.059 2.304 1.00 0.00 C ATOM 345 CD GLU A 25 7.138 -2.425 2.979 1.00 0.00 C ATOM 346 OE1 GLU A 25 8.210 -2.065 2.444 1.00 0.00 O ATOM 347 OE2 GLU A 25 7.086 -3.056 4.051 1.00 0.00 O ATOM 0 H GLU A 25 4.548 -2.978 -0.154 1.00 0.00 H new ATOM 0 HA GLU A 25 4.099 -0.446 0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.666 -1.996 0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.640 -0.447 1.157 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.244 -1.415 2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.236 -2.962 2.140 1.00 0.00 H new ATOM 354 N LEU A 26 5.982 -0.523 -1.937 1.00 0.00 N ATOM 355 CA LEU A 26 6.539 0.235 -3.037 1.00 0.00 C ATOM 356 C LEU A 26 5.434 0.966 -3.786 1.00 0.00 C ATOM 357 O LEU A 26 5.539 2.169 -4.051 1.00 0.00 O ATOM 358 CB LEU A 26 7.308 -0.743 -3.940 1.00 0.00 C ATOM 359 CG LEU A 26 8.152 -0.054 -5.016 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.403 -0.894 -5.280 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.375 0.111 -6.327 1.00 0.00 C ATOM 0 H LEU A 26 6.194 -1.520 -1.979 1.00 0.00 H new ATOM 0 HA LEU A 26 7.227 1.000 -2.677 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.959 -1.360 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.597 -1.414 -4.423 1.00 0.00 H new ATOM 0 HG LEU A 26 8.420 0.939 -4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.011 -0.411 -6.045 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.982 -0.984 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.109 -1.886 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.008 0.604 -7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.078 -0.869 -6.700 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.486 0.716 -6.149 1.00 0.00 H new ATOM 373 N ALA A 27 4.374 0.235 -4.124 1.00 0.00 N ATOM 374 CA ALA A 27 3.232 0.799 -4.811 1.00 0.00 C ATOM 375 C ALA A 27 2.594 1.896 -3.962 1.00 0.00 C ATOM 376 O ALA A 27 2.328 2.981 -4.471 1.00 0.00 O ATOM 377 CB ALA A 27 2.238 -0.304 -5.166 1.00 0.00 C ATOM 0 H ALA A 27 4.290 -0.762 -3.926 1.00 0.00 H new ATOM 0 HA ALA A 27 3.559 1.259 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.382 0.130 -5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.721 -1.034 -5.815 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.900 -0.796 -4.254 1.00 0.00 H new ATOM 383 N VAL A 28 2.376 1.640 -2.674 1.00 0.00 N ATOM 384 CA VAL A 28 1.841 2.606 -1.730 1.00 0.00 C ATOM 385 C VAL A 28 2.679 3.886 -1.758 1.00 0.00 C ATOM 386 O VAL A 28 2.108 4.961 -1.947 1.00 0.00 O ATOM 387 CB VAL A 28 1.679 1.988 -0.332 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.575 3.051 0.758 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.412 1.142 -0.243 1.00 0.00 C ATOM 0 H VAL A 28 2.573 0.732 -2.252 1.00 0.00 H new ATOM 0 HA VAL A 28 0.833 2.893 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 28 2.569 1.377 -0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.462 2.567 1.728 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.479 3.660 0.760 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.710 3.686 0.566 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.326 0.719 0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.458 1.766 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.461 0.336 -0.975 1.00 0.00 H new ATOM 399 N LYS A 29 4.007 3.807 -1.608 1.00 0.00 N ATOM 400 CA LYS A 29 4.859 4.967 -1.738 1.00 0.00 C ATOM 401 C LYS A 29 4.705 5.648 -3.099 1.00 0.00 C ATOM 402 O LYS A 29 4.741 6.870 -3.199 1.00 0.00 O ATOM 403 CB LYS A 29 6.315 4.520 -1.509 1.00 0.00 C ATOM 404 CG LYS A 29 7.040 5.586 -0.695 1.00 0.00 C ATOM 405 CD LYS A 29 8.489 5.756 -1.173 1.00 0.00 C ATOM 406 CE LYS A 29 9.381 4.664 -0.594 1.00 0.00 C ATOM 407 NZ LYS A 29 9.595 4.855 0.853 1.00 0.00 N ATOM 0 H LYS A 29 4.504 2.942 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 29 4.567 5.708 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.337 3.565 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.817 4.370 -2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.512 6.536 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.032 5.311 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.524 5.721 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.863 6.735 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.927 3.689 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.342 4.666 -1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.452 4.345 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.708 5.869 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.776 4.486 1.377 1.00 0.00 H new ATOM 421 N GLY A 30 4.567 4.851 -4.156 1.00 0.00 N ATOM 422 CA GLY A 30 4.303 5.373 -5.484 1.00 0.00 C ATOM 423 C GLY A 30 2.946 6.077 -5.557 1.00 0.00 C ATOM 424 O GLY A 30 2.749 6.959 -6.387 1.00 0.00 O ATOM 0 H GLY A 30 4.635 3.834 -4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.091 6.072 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.329 4.558 -6.207 1.00 0.00 H new ATOM 428 N SER A 31 1.988 5.686 -4.719 1.00 0.00 N ATOM 429 CA SER A 31 0.648 6.236 -4.750 1.00 0.00 C ATOM 430 C SER A 31 0.644 7.532 -3.949 1.00 0.00 C ATOM 431 O SER A 31 0.716 8.610 -4.541 1.00 0.00 O ATOM 432 CB SER A 31 -0.365 5.202 -4.249 1.00 0.00 C ATOM 433 OG SER A 31 -0.211 4.026 -5.023 1.00 0.00 O ATOM 0 H SER A 31 2.127 4.976 -4.000 1.00 0.00 H new ATOM 0 HA SER A 31 0.344 6.474 -5.769 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.200 4.987 -3.193 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.380 5.588 -4.341 1.00 0.00 H new ATOM 0 HG SER A 31 0.638 3.593 -4.794 1.00 0.00 H new ATOM 439 N CYS A 32 0.595 7.444 -2.622 1.00 0.00 N ATOM 440 CA CYS A 32 0.534 8.637 -1.787 1.00 0.00 C ATOM 441 C CYS A 32 1.959 9.081 -1.481 1.00 0.00 C ATOM 442 O CYS A 32 2.792 8.230 -1.169 1.00 0.00 O ATOM 443 CB CYS A 32 -0.171 8.384 -0.456 1.00 0.00 C ATOM 444 SG CYS A 32 -1.974 8.389 -0.425 1.00 0.00 S ATOM 0 H CYS A 32 0.596 6.564 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.029 9.394 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.165 7.417 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.175 9.138 0.251 1.00 0.00 H new ATOM 449 N PRO A 33 2.254 10.389 -1.508 1.00 0.00 N ATOM 450 CA PRO A 33 3.579 10.886 -1.191 1.00 0.00 C ATOM 451 C PRO A 33 3.891 10.563 0.277 1.00 0.00 C ATOM 452 O PRO A 33 3.139 10.997 1.152 1.00 0.00 O ATOM 453 CB PRO A 33 3.512 12.395 -1.449 1.00 0.00 C ATOM 454 CG PRO A 33 2.035 12.742 -1.272 1.00 0.00 C ATOM 455 CD PRO A 33 1.332 11.482 -1.777 1.00 0.00 C ATOM 0 HA PRO A 33 4.370 10.433 -1.788 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.137 12.947 -0.747 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.862 12.643 -2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.790 12.953 -0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.754 13.622 -1.850 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.382 11.330 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.111 11.556 -2.842 1.00 0.00 H new ATOM 463 N PRO A 34 4.968 9.825 0.583 1.00 0.00 N ATOM 464 CA PRO A 34 5.280 9.367 1.936 1.00 0.00 C ATOM 465 C PRO A 34 5.703 10.562 2.806 1.00 0.00 C ATOM 466 O PRO A 34 6.112 11.593 2.266 1.00 0.00 O ATOM 467 CB PRO A 34 6.443 8.382 1.743 1.00 0.00 C ATOM 468 CG PRO A 34 7.174 8.997 0.548 1.00 0.00 C ATOM 469 CD PRO A 34 6.025 9.460 -0.342 1.00 0.00 C ATOM 0 HA PRO A 34 4.432 8.902 2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.080 8.322 2.626 1.00 0.00 H new ATOM 0 HB3 PRO A 34 6.093 7.371 1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.814 9.827 0.848 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.810 8.270 0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.320 10.307 -0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.704 8.668 -1.018 1.00 0.00 H new ATOM 477 N PRO A 35 5.674 10.465 4.141 1.00 0.00 N ATOM 478 CA PRO A 35 5.163 9.343 4.905 1.00 0.00 C ATOM 479 C PRO A 35 3.633 9.337 4.898 1.00 0.00 C ATOM 480 O PRO A 35 2.977 10.244 4.383 1.00 0.00 O ATOM 481 CB PRO A 35 5.712 9.544 6.319 1.00 0.00 C ATOM 482 CG PRO A 35 5.779 11.064 6.435 1.00 0.00 C ATOM 483 CD PRO A 35 6.179 11.500 5.027 1.00 0.00 C ATOM 0 HA PRO A 35 5.470 8.384 4.487 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.058 9.108 7.074 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.692 9.084 6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.820 11.489 6.732 1.00 0.00 H new ATOM 0 HG3 PRO A 35 6.511 11.380 7.178 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.750 12.471 4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.261 11.598 4.939 1.00 0.00 H new ATOM 491 N TRP A 36 3.072 8.270 5.446 1.00 0.00 N ATOM 492 CA TRP A 36 1.651 7.968 5.458 1.00 0.00 C ATOM 493 C TRP A 36 1.090 8.198 6.862 1.00 0.00 C ATOM 494 O TRP A 36 1.821 8.626 7.760 1.00 0.00 O ATOM 495 CB TRP A 36 1.500 6.519 4.986 1.00 0.00 C ATOM 496 CG TRP A 36 2.213 6.188 3.705 1.00 0.00 C ATOM 497 CD1 TRP A 36 1.670 6.189 2.464 1.00 0.00 C ATOM 498 CD2 TRP A 36 3.592 5.744 3.525 1.00 0.00 C ATOM 499 NE1 TRP A 36 2.605 5.768 1.548 1.00 0.00 N ATOM 500 CE2 TRP A 36 3.766 5.367 2.168 1.00 0.00 C ATOM 501 CE3 TRP A 36 4.712 5.580 4.367 1.00 0.00 C ATOM 502 CZ2 TRP A 36 4.924 4.721 1.722 1.00 0.00 C ATOM 503 CZ3 TRP A 36 5.906 5.006 3.913 1.00 0.00 C ATOM 504 CH2 TRP A 36 6.001 4.540 2.598 1.00 0.00 C ATOM 0 H TRP A 36 3.625 7.555 5.918 1.00 0.00 H new ATOM 0 HA TRP A 36 1.084 8.619 4.792 1.00 0.00 H new ATOM 0 HB2 TRP A 36 1.869 5.858 5.770 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.439 6.303 4.859 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.656 6.477 2.229 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.457 5.755 0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 36 4.647 5.907 5.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.987 4.363 0.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.753 4.923 4.578 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.899 4.044 2.260 1.00 0.00 H new ATOM 515 N SER A 37 -0.193 7.929 7.064 1.00 0.00 N ATOM 516 CA SER A 37 -0.863 7.970 8.353 1.00 0.00 C ATOM 517 C SER A 37 -1.897 6.847 8.368 1.00 0.00 C ATOM 518 O SER A 37 -2.272 6.452 7.242 1.00 0.00 O ATOM 519 CB SER A 37 -1.522 9.337 8.560 1.00 0.00 C ATOM 520 OG SER A 37 -0.572 10.359 8.308 1.00 0.00 O ATOM 521 OXT SER A 37 -1.887 6.080 9.353 1.00 0.00 O ATOM 0 H SER A 37 -0.819 7.666 6.303 1.00 0.00 H new ATOM 0 HA SER A 37 -0.153 7.829 9.168 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.376 9.446 7.892 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.901 9.420 9.579 1.00 0.00 H new ATOM 0 HG SER A 37 -0.992 11.235 8.438 1.00 0.00 H new TER 527 SER A 37