USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= 0.313 K(o=0.8,f=-0.62) USER MOD Set 1.2: A 14 SER OG : rot -66:sc= 0.584 USER MOD Set 1.3: A 15 MET CE :methyl 179:sc= -0.0964 (180deg=-0.113) USER MOD Single : A 1 GLU N :NH3+ -173:sc= 0.0701 (180deg=0.0491) USER MOD Single : A 3 GLN : amide:sc= 0.012 X(o=0.012,f=0) USER MOD Single : A 5 MET CE :methyl 164:sc= -0.0166 (180deg=-0.558) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -178:sc= 0.404 (180deg=0.4) USER MOD Single : A 24 LYS NZ :NH3+ -113:sc= 0.743 (180deg=-0.127) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 29 HIS : no HD1:sc= -0.0845 K(o=-0.084,f=-0.64) USER MOD Single : A 30 ASN : amide:sc= -0.0986 X(o=-0.099,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.937 -14.042 8.793 1.00 0.00 N ATOM 2 CA GLU A 1 -18.670 -13.040 9.638 1.00 0.00 C ATOM 3 C GLU A 1 -18.010 -11.654 9.509 1.00 0.00 C ATOM 4 O GLU A 1 -16.795 -11.546 9.482 1.00 0.00 O ATOM 5 CB GLU A 1 -18.647 -13.481 11.115 1.00 0.00 C ATOM 6 CG GLU A 1 -19.937 -14.246 11.457 1.00 0.00 C ATOM 7 CD GLU A 1 -19.827 -15.701 10.982 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.179 -15.960 9.841 1.00 0.00 O ATOM 9 OE2 GLU A 1 -19.387 -16.528 11.763 1.00 0.00 O ATOM 0 H1 GLU A 1 -18.457 -14.943 8.793 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.861 -13.686 7.819 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.984 -14.193 9.181 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.702 -12.981 9.293 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.779 -14.114 11.300 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.549 -12.609 11.762 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.111 -14.218 12.533 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.792 -13.764 10.983 1.00 0.00 H new ATOM 18 N ILE A 2 -18.824 -10.603 9.438 1.00 0.00 N ATOM 19 CA ILE A 2 -18.319 -9.178 9.316 1.00 0.00 C ATOM 20 C ILE A 2 -17.654 -8.958 7.937 1.00 0.00 C ATOM 21 O ILE A 2 -16.584 -9.477 7.660 1.00 0.00 O ATOM 22 CB ILE A 2 -17.320 -8.830 10.457 1.00 0.00 C ATOM 23 CG1 ILE A 2 -17.914 -9.189 11.844 1.00 0.00 C ATOM 24 CG2 ILE A 2 -16.981 -7.331 10.418 1.00 0.00 C ATOM 25 CD1 ILE A 2 -19.275 -8.506 12.064 1.00 0.00 C ATOM 0 H ILE A 2 -19.841 -10.679 9.460 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.177 -8.512 9.406 1.00 0.00 H new ATOM 0 HB ILE A 2 -16.414 -9.416 10.304 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -18.030 -10.270 11.923 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -17.221 -8.885 12.628 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.281 -7.095 11.220 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.528 -7.085 9.457 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.893 -6.748 10.549 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -19.664 -8.778 13.045 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -19.152 -7.424 12.009 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -19.974 -8.831 11.293 1.00 0.00 H new ATOM 37 N GLN A 3 -18.286 -8.169 7.085 1.00 0.00 N ATOM 38 CA GLN A 3 -17.711 -7.876 5.719 1.00 0.00 C ATOM 39 C GLN A 3 -17.205 -6.407 5.637 1.00 0.00 C ATOM 40 O GLN A 3 -17.148 -5.826 4.563 1.00 0.00 O ATOM 41 CB GLN A 3 -18.786 -8.150 4.637 1.00 0.00 C ATOM 42 CG GLN A 3 -20.051 -7.300 4.880 1.00 0.00 C ATOM 43 CD GLN A 3 -20.434 -6.550 3.598 1.00 0.00 C ATOM 44 OE1 GLN A 3 -21.270 -7.005 2.845 1.00 0.00 O ATOM 45 NE2 GLN A 3 -19.859 -5.413 3.315 1.00 0.00 N ATOM 0 H GLN A 3 -19.178 -7.714 7.278 1.00 0.00 H new ATOM 0 HA GLN A 3 -16.857 -8.530 5.544 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -18.379 -7.927 3.651 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -19.049 -9.208 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -20.874 -7.941 5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -19.872 -6.590 5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -19.156 -5.026 3.945 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -20.113 -4.911 2.464 1.00 0.00 H new ATOM 54 N LEU A 4 -16.823 -5.814 6.763 1.00 0.00 N ATOM 55 CA LEU A 4 -16.316 -4.398 6.771 1.00 0.00 C ATOM 56 C LEU A 4 -15.077 -4.312 7.681 1.00 0.00 C ATOM 57 O LEU A 4 -15.144 -4.636 8.858 1.00 0.00 O ATOM 58 CB LEU A 4 -17.412 -3.457 7.303 1.00 0.00 C ATOM 59 CG LEU A 4 -18.570 -3.366 6.294 1.00 0.00 C ATOM 60 CD1 LEU A 4 -19.776 -4.156 6.816 1.00 0.00 C ATOM 61 CD2 LEU A 4 -18.971 -1.900 6.100 1.00 0.00 C ATOM 0 H LEU A 4 -16.844 -6.261 7.680 1.00 0.00 H new ATOM 0 HA LEU A 4 -16.050 -4.099 5.757 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.782 -3.823 8.261 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.996 -2.465 7.480 1.00 0.00 H new ATOM 0 HG LEU A 4 -18.246 -3.785 5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.593 -4.089 6.098 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -19.496 -5.201 6.950 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -20.097 -3.741 7.771 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -19.791 -1.839 5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -19.289 -1.481 7.054 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.118 -1.336 5.723 1.00 0.00 H new ATOM 73 N MET A 5 -13.947 -3.888 7.139 1.00 0.00 N ATOM 74 CA MET A 5 -12.685 -3.782 7.960 1.00 0.00 C ATOM 75 C MET A 5 -11.791 -2.626 7.438 1.00 0.00 C ATOM 76 O MET A 5 -10.598 -2.794 7.232 1.00 0.00 O ATOM 77 CB MET A 5 -11.930 -5.136 7.926 1.00 0.00 C ATOM 78 CG MET A 5 -11.670 -5.598 6.478 1.00 0.00 C ATOM 79 SD MET A 5 -12.048 -7.364 6.328 1.00 0.00 S ATOM 80 CE MET A 5 -13.840 -7.212 6.118 1.00 0.00 C ATOM 0 H MET A 5 -13.846 -3.611 6.163 1.00 0.00 H new ATOM 0 HA MET A 5 -12.945 -3.555 8.994 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.982 -5.039 8.455 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.512 -5.893 8.452 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.286 -5.024 5.786 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.630 -5.414 6.208 1.00 0.00 H new ATOM 0 HE1 MET A 5 -14.241 -8.147 5.728 1.00 0.00 H new ATOM 0 HE2 MET A 5 -14.302 -6.992 7.081 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.057 -6.405 5.419 1.00 0.00 H new ATOM 90 N HIS A 6 -12.380 -1.445 7.244 1.00 0.00 N ATOM 91 CA HIS A 6 -11.626 -0.227 6.750 1.00 0.00 C ATOM 92 C HIS A 6 -10.991 -0.496 5.366 1.00 0.00 C ATOM 93 O HIS A 6 -9.865 -0.964 5.261 1.00 0.00 O ATOM 94 CB HIS A 6 -10.547 0.190 7.772 1.00 0.00 C ATOM 95 CG HIS A 6 -11.166 1.047 8.843 1.00 0.00 C ATOM 96 ND1 HIS A 6 -11.414 2.399 8.658 1.00 0.00 N ATOM 97 CD2 HIS A 6 -11.595 0.759 10.114 1.00 0.00 C ATOM 98 CE1 HIS A 6 -11.969 2.868 9.790 1.00 0.00 C ATOM 99 NE2 HIS A 6 -12.101 1.909 10.710 1.00 0.00 N ATOM 0 H HIS A 6 -13.372 -1.277 7.413 1.00 0.00 H new ATOM 0 HA HIS A 6 -12.336 0.593 6.642 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -10.094 -0.695 8.218 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -9.750 0.738 7.270 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -11.547 -0.214 10.581 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -12.271 3.894 9.937 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -12.490 2.000 11.649 1.00 0.00 H new ATOM 107 N ASN A 7 -11.716 -0.189 4.304 1.00 0.00 N ATOM 108 CA ASN A 7 -11.187 -0.406 2.909 1.00 0.00 C ATOM 109 C ASN A 7 -10.125 0.664 2.577 1.00 0.00 C ATOM 110 O ASN A 7 -9.048 0.329 2.118 1.00 0.00 O ATOM 111 CB ASN A 7 -12.341 -0.322 1.893 1.00 0.00 C ATOM 112 CG ASN A 7 -13.244 -1.555 2.029 1.00 0.00 C ATOM 113 OD1 ASN A 7 -14.130 -1.582 2.858 1.00 0.00 O ATOM 114 ND2 ASN A 7 -13.056 -2.584 1.247 1.00 0.00 N ATOM 0 H ASN A 7 -12.656 0.205 4.346 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.730 -1.394 2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -12.921 0.585 2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.942 -0.262 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -13.653 -3.407 1.334 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.312 -2.565 0.549 1.00 0.00 H new ATOM 121 N LEU A 8 -10.438 1.941 2.817 1.00 0.00 N ATOM 122 CA LEU A 8 -9.488 3.088 2.543 1.00 0.00 C ATOM 123 C LEU A 8 -9.209 3.212 1.026 1.00 0.00 C ATOM 124 O LEU A 8 -9.849 4.005 0.354 1.00 0.00 O ATOM 125 CB LEU A 8 -8.165 2.915 3.343 1.00 0.00 C ATOM 126 CG LEU A 8 -8.245 3.597 4.728 1.00 0.00 C ATOM 127 CD1 LEU A 8 -8.487 5.105 4.570 1.00 0.00 C ATOM 128 CD2 LEU A 8 -9.374 2.975 5.567 1.00 0.00 C ATOM 0 H LEU A 8 -11.336 2.234 3.201 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.961 4.012 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.953 1.854 3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.337 3.339 2.775 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.295 3.443 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.541 5.570 5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.667 5.548 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.425 5.269 4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.418 3.466 6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.325 3.106 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.180 1.911 5.706 1.00 0.00 H new ATOM 140 N GLY A 9 -8.273 2.441 0.485 1.00 0.00 N ATOM 141 CA GLY A 9 -7.958 2.507 -0.978 1.00 0.00 C ATOM 142 C GLY A 9 -7.000 3.665 -1.261 1.00 0.00 C ATOM 143 O GLY A 9 -5.804 3.461 -1.328 1.00 0.00 O ATOM 0 H GLY A 9 -7.715 1.766 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.511 1.568 -1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.877 2.638 -1.550 1.00 0.00 H new ATOM 147 N LYS A 10 -7.536 4.869 -1.431 1.00 0.00 N ATOM 148 CA LYS A 10 -6.708 6.102 -1.729 1.00 0.00 C ATOM 149 C LYS A 10 -6.099 5.990 -3.139 1.00 0.00 C ATOM 150 O LYS A 10 -6.624 6.547 -4.088 1.00 0.00 O ATOM 151 CB LYS A 10 -5.616 6.330 -0.648 1.00 0.00 C ATOM 152 CG LYS A 10 -6.253 6.428 0.749 1.00 0.00 C ATOM 153 CD LYS A 10 -6.891 7.810 0.942 1.00 0.00 C ATOM 154 CE LYS A 10 -7.819 7.781 2.162 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.553 9.077 2.273 1.00 0.00 N ATOM 0 H LYS A 10 -8.538 5.049 -1.374 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.359 6.975 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.898 5.511 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.064 7.244 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.008 5.651 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.496 6.258 1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.116 8.564 1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.453 8.090 0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.528 6.958 2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.239 7.603 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.180 9.051 3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.871 9.854 2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.120 9.229 1.415 1.00 0.00 H new ATOM 169 N HIS A 11 -5.025 5.259 -3.267 1.00 0.00 N ATOM 170 CA HIS A 11 -4.355 5.048 -4.598 1.00 0.00 C ATOM 171 C HIS A 11 -3.940 3.558 -4.753 1.00 0.00 C ATOM 172 O HIS A 11 -2.963 3.244 -5.418 1.00 0.00 O ATOM 173 CB HIS A 11 -3.120 5.966 -4.689 1.00 0.00 C ATOM 174 CG HIS A 11 -3.563 7.378 -4.971 1.00 0.00 C ATOM 175 ND1 HIS A 11 -3.909 7.804 -6.244 1.00 0.00 N ATOM 176 CD2 HIS A 11 -3.736 8.465 -4.151 1.00 0.00 C ATOM 177 CE1 HIS A 11 -4.269 9.098 -6.153 1.00 0.00 C ATOM 178 NE2 HIS A 11 -4.183 9.549 -4.899 1.00 0.00 N ATOM 0 H HIS A 11 -4.567 4.784 -2.489 1.00 0.00 H new ATOM 0 HA HIS A 11 -5.046 5.295 -5.403 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.557 5.930 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.453 5.619 -5.478 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.553 8.477 -3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.588 9.698 -6.992 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.399 10.487 -4.562 1.00 0.00 H new ATOM 186 N LEU A 12 -4.684 2.638 -4.141 1.00 0.00 N ATOM 187 CA LEU A 12 -4.352 1.173 -4.239 1.00 0.00 C ATOM 188 C LEU A 12 -5.584 0.314 -3.875 1.00 0.00 C ATOM 189 O LEU A 12 -6.494 0.779 -3.208 1.00 0.00 O ATOM 190 CB LEU A 12 -3.157 0.828 -3.309 1.00 0.00 C ATOM 191 CG LEU A 12 -3.436 1.235 -1.848 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.798 0.215 -0.899 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.830 2.617 -1.562 1.00 0.00 C ATOM 0 H LEU A 12 -5.508 2.850 -3.578 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.068 0.950 -5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.956 -0.242 -3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.261 1.337 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.515 1.267 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.996 0.504 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.222 -0.772 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.721 0.185 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.032 2.896 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.753 2.583 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.274 3.355 -2.230 1.00 0.00 H new ATOM 205 N ASN A 13 -5.618 -0.936 -4.318 1.00 0.00 N ATOM 206 CA ASN A 13 -6.796 -1.837 -4.007 1.00 0.00 C ATOM 207 C ASN A 13 -6.441 -3.327 -4.201 1.00 0.00 C ATOM 208 O ASN A 13 -6.674 -4.125 -3.309 1.00 0.00 O ATOM 209 CB ASN A 13 -8.024 -1.471 -4.880 1.00 0.00 C ATOM 210 CG ASN A 13 -7.630 -1.234 -6.347 1.00 0.00 C ATOM 211 OD1 ASN A 13 -7.604 -2.154 -7.137 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.328 -0.030 -6.748 1.00 0.00 N ATOM 0 H ASN A 13 -4.884 -1.369 -4.879 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.049 -1.679 -2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.760 -2.273 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.499 -0.575 -4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.072 0.134 -7.722 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.348 0.747 -6.088 1.00 0.00 H new ATOM 219 N SER A 14 -5.902 -3.707 -5.352 1.00 0.00 N ATOM 220 CA SER A 14 -5.552 -5.152 -5.604 1.00 0.00 C ATOM 221 C SER A 14 -4.063 -5.269 -5.988 1.00 0.00 C ATOM 222 O SER A 14 -3.245 -5.585 -5.141 1.00 0.00 O ATOM 223 CB SER A 14 -6.462 -5.727 -6.710 1.00 0.00 C ATOM 224 OG SER A 14 -6.475 -4.857 -7.842 1.00 0.00 O ATOM 0 H SER A 14 -5.691 -3.075 -6.125 1.00 0.00 H new ATOM 0 HA SER A 14 -5.716 -5.732 -4.696 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.107 -6.714 -7.006 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.475 -5.853 -6.328 1.00 0.00 H new ATOM 0 HG SER A 14 -6.906 -4.011 -7.599 1.00 0.00 H new ATOM 230 N MET A 15 -3.699 -4.995 -7.239 1.00 0.00 N ATOM 231 CA MET A 15 -2.247 -5.071 -7.668 1.00 0.00 C ATOM 232 C MET A 15 -1.432 -3.950 -6.990 1.00 0.00 C ATOM 233 O MET A 15 -0.246 -4.110 -6.746 1.00 0.00 O ATOM 234 CB MET A 15 -2.125 -4.973 -9.206 1.00 0.00 C ATOM 235 CG MET A 15 -2.756 -3.671 -9.740 1.00 0.00 C ATOM 236 SD MET A 15 -4.181 -4.073 -10.785 1.00 0.00 S ATOM 237 CE MET A 15 -5.287 -2.773 -10.182 1.00 0.00 C ATOM 0 H MET A 15 -4.347 -4.723 -7.978 1.00 0.00 H new ATOM 0 HA MET A 15 -1.845 -6.035 -7.355 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.074 -5.014 -9.492 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.614 -5.831 -9.667 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.068 -3.038 -8.909 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.020 -3.106 -10.312 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.236 -2.826 -10.715 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.462 -2.910 -9.115 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.830 -1.798 -10.352 1.00 0.00 H new ATOM 247 N GLU A 16 -2.068 -2.849 -6.645 1.00 0.00 N ATOM 248 CA GLU A 16 -1.363 -1.745 -5.927 1.00 0.00 C ATOM 249 C GLU A 16 -1.377 -2.081 -4.420 1.00 0.00 C ATOM 250 O GLU A 16 -0.463 -1.723 -3.711 1.00 0.00 O ATOM 251 CB GLU A 16 -2.063 -0.392 -6.150 1.00 0.00 C ATOM 252 CG GLU A 16 -2.576 -0.247 -7.596 1.00 0.00 C ATOM 253 CD GLU A 16 -4.104 -0.362 -7.611 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.608 -1.441 -7.320 1.00 0.00 O ATOM 255 OE2 GLU A 16 -4.744 0.630 -7.908 1.00 0.00 O ATOM 0 H GLU A 16 -3.055 -2.672 -6.835 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.345 -1.660 -6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.898 -0.296 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.369 0.418 -5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.269 0.715 -8.007 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.137 -1.019 -8.228 1.00 0.00 H new ATOM 262 N ARG A 17 -2.408 -2.787 -3.934 1.00 0.00 N ATOM 263 CA ARG A 17 -2.481 -3.166 -2.477 1.00 0.00 C ATOM 264 C ARG A 17 -1.813 -4.545 -2.205 1.00 0.00 C ATOM 265 O ARG A 17 -2.191 -5.253 -1.285 1.00 0.00 O ATOM 266 CB ARG A 17 -3.954 -3.197 -2.043 1.00 0.00 C ATOM 267 CG ARG A 17 -4.070 -2.973 -0.526 1.00 0.00 C ATOM 268 CD ARG A 17 -5.403 -3.537 -0.017 1.00 0.00 C ATOM 269 NE ARG A 17 -6.155 -2.465 0.706 1.00 0.00 N ATOM 270 CZ ARG A 17 -7.103 -1.799 0.097 1.00 0.00 C ATOM 271 NH1 ARG A 17 -6.792 -0.836 -0.733 1.00 0.00 N ATOM 272 NH2 ARG A 17 -8.359 -2.096 0.325 1.00 0.00 N ATOM 0 H ARG A 17 -3.195 -3.110 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.934 -2.422 -1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.513 -2.427 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.399 -4.155 -2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.240 -3.459 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.005 -1.909 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.995 -3.911 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.222 -4.381 0.648 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.928 -2.252 1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.813 -0.606 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.529 -0.315 -1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.596 -2.845 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.100 -1.578 -0.148 1.00 0.00 H new ATOM 286 N VAL A 18 -0.815 -4.911 -2.981 1.00 0.00 N ATOM 287 CA VAL A 18 -0.077 -6.209 -2.769 1.00 0.00 C ATOM 288 C VAL A 18 1.436 -5.928 -2.853 1.00 0.00 C ATOM 289 O VAL A 18 2.189 -6.282 -1.959 1.00 0.00 O ATOM 290 CB VAL A 18 -0.542 -7.259 -3.800 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.394 -6.697 -5.205 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.283 -8.547 -3.666 1.00 0.00 C ATOM 0 H VAL A 18 -0.473 -4.357 -3.766 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.295 -6.623 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.589 -7.495 -3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.723 -7.441 -5.931 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.004 -5.799 -5.304 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.651 -6.448 -5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.059 -9.276 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.336 -8.324 -3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.158 -8.956 -2.664 1.00 0.00 H new ATOM 302 N GLU A 19 1.853 -5.229 -3.887 1.00 0.00 N ATOM 303 CA GLU A 19 3.290 -4.820 -4.042 1.00 0.00 C ATOM 304 C GLU A 19 3.579 -3.719 -3.016 1.00 0.00 C ATOM 305 O GLU A 19 4.647 -3.670 -2.424 1.00 0.00 O ATOM 306 CB GLU A 19 3.558 -4.289 -5.467 1.00 0.00 C ATOM 307 CG GLU A 19 4.869 -4.877 -6.031 1.00 0.00 C ATOM 308 CD GLU A 19 6.038 -4.670 -5.051 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.551 -3.563 -4.978 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.395 -5.626 -4.386 1.00 0.00 O ATOM 0 H GLU A 19 1.245 -4.919 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 19 3.938 -5.681 -3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.726 -4.551 -6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.620 -3.201 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.739 -5.941 -6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.102 -4.404 -6.985 1.00 0.00 H new ATOM 317 N TRP A 20 2.589 -2.876 -2.781 1.00 0.00 N ATOM 318 CA TRP A 20 2.692 -1.784 -1.761 1.00 0.00 C ATOM 319 C TRP A 20 3.033 -2.381 -0.411 1.00 0.00 C ATOM 320 O TRP A 20 3.795 -1.816 0.337 1.00 0.00 O ATOM 321 CB TRP A 20 1.333 -1.055 -1.610 1.00 0.00 C ATOM 322 CG TRP A 20 1.345 -0.168 -0.393 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.120 0.906 -0.246 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.604 -0.296 0.857 1.00 0.00 C ATOM 325 NE1 TRP A 20 1.883 1.449 0.998 1.00 0.00 N ATOM 326 CE2 TRP A 20 0.956 0.759 1.703 1.00 0.00 C ATOM 327 CE3 TRP A 20 -0.328 -1.199 1.319 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.400 0.920 2.969 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.896 -1.060 2.594 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.536 0.003 3.418 1.00 0.00 C ATOM 0 H TRP A 20 1.694 -2.906 -3.270 1.00 0.00 H new ATOM 0 HA TRP A 20 3.462 -1.086 -2.090 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.132 -0.459 -2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.528 -1.786 -1.527 1.00 0.00 H new ATOM 0 HD1 TRP A 20 2.816 1.287 -0.978 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.355 2.282 1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.626 -2.026 0.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.695 1.750 3.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.619 -1.784 2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.981 0.111 4.396 1.00 0.00 H new ATOM 341 N LEU A 21 2.420 -3.481 -0.089 1.00 0.00 N ATOM 342 CA LEU A 21 2.658 -4.089 1.257 1.00 0.00 C ATOM 343 C LEU A 21 4.117 -4.519 1.428 1.00 0.00 C ATOM 344 O LEU A 21 4.692 -4.355 2.490 1.00 0.00 O ATOM 345 CB LEU A 21 1.707 -5.262 1.541 1.00 0.00 C ATOM 346 CG LEU A 21 0.382 -4.739 2.141 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.637 -3.620 3.181 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.481 -4.193 1.007 1.00 0.00 C ATOM 0 H LEU A 21 1.769 -3.987 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 21 2.445 -3.312 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.507 -5.809 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.177 -5.962 2.232 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.123 -5.560 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.315 -3.274 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.254 -4.010 3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.152 -2.788 2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.421 -3.819 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.047 -3.381 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.686 -4.988 0.290 1.00 0.00 H new ATOM 360 N ARG A 22 4.715 -5.012 0.375 1.00 0.00 N ATOM 361 CA ARG A 22 6.162 -5.413 0.412 1.00 0.00 C ATOM 362 C ARG A 22 7.021 -4.130 0.513 1.00 0.00 C ATOM 363 O ARG A 22 7.986 -4.094 1.250 1.00 0.00 O ATOM 364 CB ARG A 22 6.514 -6.212 -0.862 1.00 0.00 C ATOM 365 CG ARG A 22 8.024 -6.534 -0.906 1.00 0.00 C ATOM 366 CD ARG A 22 8.650 -6.031 -2.219 1.00 0.00 C ATOM 367 NE ARG A 22 8.403 -4.560 -2.391 1.00 0.00 N ATOM 368 CZ ARG A 22 9.402 -3.723 -2.474 1.00 0.00 C ATOM 369 NH1 ARG A 22 10.116 -3.445 -1.408 1.00 0.00 N ATOM 370 NH2 ARG A 22 9.676 -3.158 -3.624 1.00 0.00 N ATOM 0 H ARG A 22 4.258 -5.158 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 22 6.360 -6.049 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.939 -7.138 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.234 -5.639 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.525 -6.069 -0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.174 -7.610 -0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.722 -6.228 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.228 -6.577 -3.062 1.00 0.00 H new ATOM 0 HE ARG A 22 7.446 -4.211 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.891 -3.883 -0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.896 -2.791 -1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.111 -3.373 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.454 -2.503 -3.698 1.00 0.00 H new ATOM 384 N LYS A 23 6.656 -3.078 -0.213 1.00 0.00 N ATOM 385 CA LYS A 23 7.426 -1.786 -0.160 1.00 0.00 C ATOM 386 C LYS A 23 7.171 -1.076 1.189 1.00 0.00 C ATOM 387 O LYS A 23 8.111 -0.683 1.855 1.00 0.00 O ATOM 388 CB LYS A 23 6.989 -0.878 -1.324 1.00 0.00 C ATOM 389 CG LYS A 23 8.200 -0.107 -1.872 1.00 0.00 C ATOM 390 CD LYS A 23 8.570 1.041 -0.916 1.00 0.00 C ATOM 391 CE LYS A 23 9.997 0.836 -0.378 1.00 0.00 C ATOM 392 NZ LYS A 23 10.075 1.274 1.046 1.00 0.00 N ATOM 0 H LYS A 23 5.852 -3.067 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 23 8.491 -1.997 -0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.541 -1.478 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.226 -0.178 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.048 -0.781 -1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.971 0.291 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.502 1.996 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.862 1.079 -0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.278 -0.214 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.706 1.403 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.050 1.164 1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.793 2.273 1.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.436 0.692 1.624 1.00 0.00 H new ATOM 406 N LYS A 24 5.911 -0.932 1.593 1.00 0.00 N ATOM 407 CA LYS A 24 5.562 -0.270 2.904 1.00 0.00 C ATOM 408 C LYS A 24 6.268 -1.013 4.058 1.00 0.00 C ATOM 409 O LYS A 24 6.826 -0.388 4.944 1.00 0.00 O ATOM 410 CB LYS A 24 4.025 -0.258 3.113 1.00 0.00 C ATOM 411 CG LYS A 24 3.670 0.706 4.260 1.00 0.00 C ATOM 412 CD LYS A 24 3.575 -0.060 5.590 1.00 0.00 C ATOM 413 CE LYS A 24 2.104 -0.269 5.976 1.00 0.00 C ATOM 414 NZ LYS A 24 1.594 -1.527 5.355 1.00 0.00 N ATOM 0 H LYS A 24 5.104 -1.252 1.058 1.00 0.00 H new ATOM 0 HA LYS A 24 5.905 0.765 2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.525 0.052 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.671 -1.262 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.427 1.487 4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.722 1.200 4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.076 -1.024 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.090 0.494 6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.007 -0.322 7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.507 0.580 5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.875 -1.295 4.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.381 -2.034 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.170 -2.130 6.089 1.00 0.00 H new ATOM 428 N LEU A 25 6.285 -2.338 4.020 1.00 0.00 N ATOM 429 CA LEU A 25 6.999 -3.138 5.073 1.00 0.00 C ATOM 430 C LEU A 25 8.527 -2.948 4.909 1.00 0.00 C ATOM 431 O LEU A 25 9.249 -2.886 5.887 1.00 0.00 O ATOM 432 CB LEU A 25 6.637 -4.626 4.918 1.00 0.00 C ATOM 433 CG LEU A 25 7.217 -5.443 6.086 1.00 0.00 C ATOM 434 CD1 LEU A 25 6.174 -6.450 6.577 1.00 0.00 C ATOM 435 CD2 LEU A 25 8.468 -6.197 5.617 1.00 0.00 C ATOM 0 H LEU A 25 5.830 -2.896 3.298 1.00 0.00 H new ATOM 0 HA LEU A 25 6.697 -2.798 6.064 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.554 -4.742 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.025 -5.005 3.973 1.00 0.00 H new ATOM 0 HG LEU A 25 7.482 -4.767 6.899 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.587 -7.027 7.404 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.285 -5.918 6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.907 -7.123 5.762 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.877 -6.775 6.446 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.203 -6.870 4.802 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.214 -5.483 5.270 1.00 0.00 H new ATOM 447 N GLN A 26 9.011 -2.838 3.674 1.00 0.00 N ATOM 448 CA GLN A 26 10.484 -2.643 3.411 1.00 0.00 C ATOM 449 C GLN A 26 10.898 -1.142 3.507 1.00 0.00 C ATOM 450 O GLN A 26 11.898 -0.739 2.926 1.00 0.00 O ATOM 451 CB GLN A 26 10.791 -3.181 2.001 1.00 0.00 C ATOM 452 CG GLN A 26 12.287 -3.495 1.847 1.00 0.00 C ATOM 453 CD GLN A 26 12.463 -4.948 1.394 1.00 0.00 C ATOM 454 OE1 GLN A 26 12.327 -5.250 0.225 1.00 0.00 O ATOM 455 NE2 GLN A 26 12.756 -5.869 2.273 1.00 0.00 N ATOM 0 H GLN A 26 8.436 -2.876 2.833 1.00 0.00 H new ATOM 0 HA GLN A 26 11.054 -3.182 4.168 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.205 -4.082 1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.491 -2.446 1.254 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.738 -2.820 1.120 1.00 0.00 H new ATOM 0 HG3 GLN A 26 12.802 -3.334 2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.871 -5.619 3.255 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.870 -6.838 1.977 1.00 0.00 H new ATOM 464 N ASP A 27 10.171 -0.323 4.252 1.00 0.00 N ATOM 465 CA ASP A 27 10.546 1.126 4.404 1.00 0.00 C ATOM 466 C ASP A 27 11.698 1.243 5.416 1.00 0.00 C ATOM 467 O ASP A 27 12.687 1.908 5.150 1.00 0.00 O ATOM 468 CB ASP A 27 9.330 1.940 4.878 1.00 0.00 C ATOM 469 CG ASP A 27 8.698 2.648 3.678 1.00 0.00 C ATOM 470 OD1 ASP A 27 7.845 2.053 3.044 1.00 0.00 O ATOM 471 OD2 ASP A 27 9.089 3.769 3.403 1.00 0.00 O ATOM 0 H ASP A 27 9.332 -0.602 4.761 1.00 0.00 H new ATOM 0 HA ASP A 27 10.869 1.524 3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 27 8.601 1.284 5.353 1.00 0.00 H new ATOM 0 HB3 ASP A 27 9.636 2.671 5.626 1.00 0.00 H new ATOM 476 N VAL A 28 11.592 0.572 6.556 1.00 0.00 N ATOM 477 CA VAL A 28 12.698 0.607 7.582 1.00 0.00 C ATOM 478 C VAL A 28 13.566 -0.682 7.469 1.00 0.00 C ATOM 479 O VAL A 28 14.253 -1.065 8.406 1.00 0.00 O ATOM 480 CB VAL A 28 12.097 0.732 9.004 1.00 0.00 C ATOM 481 CG1 VAL A 28 13.195 1.130 10.003 1.00 0.00 C ATOM 482 CG2 VAL A 28 10.999 1.808 9.026 1.00 0.00 C ATOM 0 H VAL A 28 10.786 0.003 6.816 1.00 0.00 H new ATOM 0 HA VAL A 28 13.333 1.473 7.396 1.00 0.00 H new ATOM 0 HB VAL A 28 11.671 -0.232 9.283 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.765 1.216 11.001 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.975 0.369 10.008 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.624 2.088 9.709 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.585 1.885 10.031 1.00 0.00 H new ATOM 0 HG22 VAL A 28 11.425 2.768 8.734 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.208 1.535 8.328 1.00 0.00 H new ATOM 492 N HIS A 29 13.564 -1.331 6.314 1.00 0.00 N ATOM 493 CA HIS A 29 14.394 -2.565 6.110 1.00 0.00 C ATOM 494 C HIS A 29 15.727 -2.215 5.393 1.00 0.00 C ATOM 495 O HIS A 29 16.470 -3.110 5.017 1.00 0.00 O ATOM 496 CB HIS A 29 13.595 -3.560 5.250 1.00 0.00 C ATOM 497 CG HIS A 29 12.734 -4.430 6.128 1.00 0.00 C ATOM 498 ND1 HIS A 29 11.714 -3.915 6.914 1.00 0.00 N ATOM 499 CD2 HIS A 29 12.727 -5.784 6.347 1.00 0.00 C ATOM 500 CE1 HIS A 29 11.143 -4.946 7.563 1.00 0.00 C ATOM 501 NE2 HIS A 29 11.723 -6.107 7.254 1.00 0.00 N ATOM 0 H HIS A 29 13.015 -1.050 5.501 1.00 0.00 H new ATOM 0 HA HIS A 29 14.629 -3.004 7.080 1.00 0.00 H new ATOM 0 HB2 HIS A 29 12.972 -3.018 4.539 1.00 0.00 H new ATOM 0 HB3 HIS A 29 14.278 -4.180 4.669 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.399 -6.492 5.885 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.316 -4.846 8.250 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.482 -7.033 7.607 1.00 0.00 H new ATOM 509 N ASN A 30 16.039 -0.932 5.200 1.00 0.00 N ATOM 510 CA ASN A 30 17.314 -0.544 4.504 1.00 0.00 C ATOM 511 C ASN A 30 18.013 0.573 5.312 1.00 0.00 C ATOM 512 O ASN A 30 18.052 1.727 4.905 1.00 0.00 O ATOM 513 CB ASN A 30 17.000 -0.063 3.065 1.00 0.00 C ATOM 514 CG ASN A 30 16.027 -1.030 2.362 1.00 0.00 C ATOM 515 OD1 ASN A 30 14.897 -0.677 2.091 1.00 0.00 O ATOM 516 ND2 ASN A 30 16.413 -2.242 2.063 1.00 0.00 N ATOM 0 H ASN A 30 15.459 -0.148 5.498 1.00 0.00 H new ATOM 0 HA ASN A 30 17.979 -1.405 4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 30 16.566 0.936 3.098 1.00 0.00 H new ATOM 0 HB3 ASN A 30 17.924 0.010 2.492 1.00 0.00 H new ATOM 0 HD21 ASN A 30 15.767 -2.885 1.605 1.00 0.00 H new ATOM 0 HD22 ASN A 30 17.361 -2.545 2.288 1.00 0.00 H new ATOM 523 N PHE A 31 18.558 0.228 6.469 1.00 0.00 N ATOM 524 CA PHE A 31 19.254 1.247 7.332 1.00 0.00 C ATOM 525 C PHE A 31 20.311 0.565 8.224 1.00 0.00 C ATOM 526 O PHE A 31 21.484 0.880 8.129 1.00 0.00 O ATOM 527 CB PHE A 31 18.219 1.976 8.210 1.00 0.00 C ATOM 528 CG PHE A 31 18.740 3.347 8.589 1.00 0.00 C ATOM 529 CD1 PHE A 31 19.664 3.484 9.636 1.00 0.00 C ATOM 530 CD2 PHE A 31 18.302 4.481 7.892 1.00 0.00 C ATOM 531 CE1 PHE A 31 20.147 4.751 9.982 1.00 0.00 C ATOM 532 CE2 PHE A 31 18.787 5.747 8.241 1.00 0.00 C ATOM 533 CZ PHE A 31 19.707 5.882 9.285 1.00 0.00 C ATOM 0 H PHE A 31 18.548 -0.718 6.849 1.00 0.00 H new ATOM 0 HA PHE A 31 19.756 1.970 6.688 1.00 0.00 H new ATOM 0 HB2 PHE A 31 17.276 2.072 7.672 1.00 0.00 H new ATOM 0 HB3 PHE A 31 18.016 1.393 9.108 1.00 0.00 H new ATOM 0 HD1 PHE A 31 20.003 2.611 10.175 1.00 0.00 H new ATOM 0 HD2 PHE A 31 17.591 4.378 7.086 1.00 0.00 H new ATOM 0 HE1 PHE A 31 20.859 4.856 10.787 1.00 0.00 H new ATOM 0 HE2 PHE A 31 18.450 6.621 7.703 1.00 0.00 H new ATOM 0 HZ PHE A 31 20.078 6.860 9.554 1.00 0.00 H new ATOM 543 N VAL A 32 19.894 -0.360 9.091 1.00 0.00 N ATOM 544 CA VAL A 32 20.844 -1.085 10.019 1.00 0.00 C ATOM 545 C VAL A 32 21.532 -0.062 10.962 1.00 0.00 C ATOM 546 O VAL A 32 22.708 0.245 10.826 1.00 0.00 O ATOM 547 CB VAL A 32 21.890 -1.896 9.204 1.00 0.00 C ATOM 548 CG1 VAL A 32 22.705 -2.798 10.141 1.00 0.00 C ATOM 549 CG2 VAL A 32 21.179 -2.778 8.165 1.00 0.00 C ATOM 0 H VAL A 32 18.919 -0.642 9.190 1.00 0.00 H new ATOM 0 HA VAL A 32 20.283 -1.794 10.628 1.00 0.00 H new ATOM 0 HB VAL A 32 22.554 -1.194 8.700 1.00 0.00 H new ATOM 0 HG11 VAL A 32 23.435 -3.362 9.560 1.00 0.00 H new ATOM 0 HG12 VAL A 32 23.224 -2.184 10.877 1.00 0.00 H new ATOM 0 HG13 VAL A 32 22.036 -3.490 10.653 1.00 0.00 H new ATOM 0 HG21 VAL A 32 21.920 -3.342 7.599 1.00 0.00 H new ATOM 0 HG22 VAL A 32 20.507 -3.469 8.673 1.00 0.00 H new ATOM 0 HG23 VAL A 32 20.605 -2.148 7.485 1.00 0.00 H new ATOM 559 N ALA A 33 20.783 0.467 11.919 1.00 0.00 N ATOM 560 CA ALA A 33 21.350 1.469 12.886 1.00 0.00 C ATOM 561 C ALA A 33 21.812 0.746 14.164 1.00 0.00 C ATOM 562 O ALA A 33 21.015 0.122 14.852 1.00 0.00 O ATOM 563 CB ALA A 33 20.277 2.510 13.238 1.00 0.00 C ATOM 0 H ALA A 33 19.799 0.242 12.067 1.00 0.00 H new ATOM 0 HA ALA A 33 22.202 1.972 12.429 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.690 3.235 13.939 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.957 3.023 12.331 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.422 2.011 13.694 1.00 0.00 H new ATOM 569 N LEU A 34 23.096 0.821 14.473 1.00 0.00 N ATOM 570 CA LEU A 34 23.644 0.139 15.700 1.00 0.00 C ATOM 571 C LEU A 34 24.576 1.099 16.467 1.00 0.00 C ATOM 572 O LEU A 34 24.355 1.278 17.653 1.00 0.00 O ATOM 573 CB LEU A 34 24.420 -1.123 15.286 1.00 0.00 C ATOM 574 CG LEU A 34 23.439 -2.229 14.861 1.00 0.00 C ATOM 575 CD1 LEU A 34 23.376 -2.307 13.334 1.00 0.00 C ATOM 576 CD2 LEU A 34 23.910 -3.574 15.420 1.00 0.00 C ATOM 577 OXT LEU A 34 25.495 1.639 15.860 1.00 0.00 O ATOM 0 H LEU A 34 23.789 1.329 13.923 1.00 0.00 H new ATOM 0 HA LEU A 34 22.817 -0.144 16.351 1.00 0.00 H new ATOM 0 HB2 LEU A 34 25.097 -0.890 14.464 1.00 0.00 H new ATOM 0 HB3 LEU A 34 25.035 -1.470 16.116 1.00 0.00 H new ATOM 0 HG LEU A 34 22.448 -1.998 15.252 1.00 0.00 H new ATOM 0 HD11 LEU A 34 22.680 -3.092 13.038 1.00 0.00 H new ATOM 0 HD12 LEU A 34 23.036 -1.351 12.935 1.00 0.00 H new ATOM 0 HD13 LEU A 34 24.367 -2.533 12.940 1.00 0.00 H new ATOM 0 HD21 LEU A 34 23.214 -4.357 15.118 1.00 0.00 H new ATOM 0 HD22 LEU A 34 24.903 -3.802 15.032 1.00 0.00 H new ATOM 0 HD23 LEU A 34 23.949 -3.522 16.508 1.00 0.00 H new TER 589 LEU A 34