USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 329 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 GLY N :NH3+ -118:sc= 0.139 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl -166:sc=-0.00615 (180deg=-0.261) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.276 (180deg=-0.563) USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= 1.04 (180deg=0.907) USER MOD Single : A 19 MET CE :methyl 175:sc=-0.00288 (180deg=-0.0462) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0325 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0778 K(o=-0.078,f=-10!) USER MOD Single : A 31 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-1.5) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.323 X(o=0.32,f=-0.11) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.0173 K(o=0.017,f=-4.3!) USER MOD Single : A 42 SER OG : rot 47:sc= 0.0476 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.109 9.954 -8.877 1.00 0.00 N ATOM 2 CA GLY A 1 -10.170 9.861 -7.873 1.00 0.00 C ATOM 3 C GLY A 1 -9.926 8.696 -6.933 1.00 0.00 C ATOM 4 O GLY A 1 -8.948 7.961 -7.098 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.612 10.862 -8.774 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.435 9.174 -8.743 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.525 9.893 -9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.219 10.789 -7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.134 9.739 -8.367 1.00 0.00 H new ATOM 8 N LEU A 2 -10.771 8.566 -5.908 1.00 0.00 N ATOM 9 CA LEU A 2 -10.719 7.500 -4.916 1.00 0.00 C ATOM 10 C LEU A 2 -12.142 7.113 -4.501 1.00 0.00 C ATOM 11 O LEU A 2 -13.111 7.741 -4.938 1.00 0.00 O ATOM 12 CB LEU A 2 -9.768 7.823 -3.743 1.00 0.00 C ATOM 13 CG LEU A 2 -10.266 8.791 -2.652 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.325 8.708 -1.443 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.315 10.244 -3.130 1.00 0.00 C ATOM 0 H LEU A 2 -11.534 9.223 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.270 6.614 -5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.503 6.883 -3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.850 8.236 -4.162 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.281 8.491 -2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.670 9.390 -0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.320 7.689 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.316 8.986 -1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.673 10.881 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.316 10.563 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.991 10.324 -3.981 1.00 0.00 H new ATOM 27 N GLU A 3 -12.280 6.077 -3.678 1.00 0.00 N ATOM 28 CA GLU A 3 -13.550 5.560 -3.178 1.00 0.00 C ATOM 29 C GLU A 3 -13.570 5.670 -1.656 1.00 0.00 C ATOM 30 O GLU A 3 -12.520 5.583 -1.010 1.00 0.00 O ATOM 31 CB GLU A 3 -13.707 4.083 -3.574 1.00 0.00 C ATOM 32 CG GLU A 3 -13.951 3.887 -5.073 1.00 0.00 C ATOM 33 CD GLU A 3 -14.193 2.417 -5.418 1.00 0.00 C ATOM 34 OE1 GLU A 3 -13.219 1.647 -5.555 1.00 0.00 O ATOM 35 OE2 GLU A 3 -15.373 2.036 -5.582 1.00 0.00 O ATOM 0 H GLU A 3 -11.478 5.554 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.367 6.139 -3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.809 3.537 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.538 3.650 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.812 4.480 -5.382 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.092 4.256 -5.633 1.00 0.00 H new ATOM 42 N HIS A 4 -14.755 5.870 -1.075 1.00 0.00 N ATOM 43 CA HIS A 4 -14.939 5.975 0.368 1.00 0.00 C ATOM 44 C HIS A 4 -15.070 4.564 0.944 1.00 0.00 C ATOM 45 O HIS A 4 -14.269 4.181 1.794 1.00 0.00 O ATOM 46 CB HIS A 4 -16.151 6.862 0.695 1.00 0.00 C ATOM 47 CG HIS A 4 -15.773 8.272 1.077 1.00 0.00 C ATOM 48 ND1 HIS A 4 -15.221 8.651 2.279 1.00 0.00 N ATOM 49 CD2 HIS A 4 -15.917 9.401 0.317 1.00 0.00 C ATOM 50 CE1 HIS A 4 -15.037 9.978 2.245 1.00 0.00 C ATOM 51 NE2 HIS A 4 -15.426 10.485 1.059 1.00 0.00 N ATOM 0 H HIS A 4 -15.623 5.964 -1.603 1.00 0.00 H new ATOM 0 HA HIS A 4 -14.077 6.456 0.829 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -16.814 6.893 -0.170 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -16.713 6.410 1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -16.335 9.449 -0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -14.632 10.562 3.058 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -15.374 11.459 0.761 1.00 0.00 H new ATOM 59 N MET A 5 -16.048 3.786 0.475 1.00 0.00 N ATOM 60 CA MET A 5 -16.300 2.420 0.914 1.00 0.00 C ATOM 61 C MET A 5 -15.838 1.468 -0.176 1.00 0.00 C ATOM 62 O MET A 5 -16.473 1.371 -1.228 1.00 0.00 O ATOM 63 CB MET A 5 -17.784 2.207 1.237 1.00 0.00 C ATOM 64 CG MET A 5 -18.169 2.954 2.515 1.00 0.00 C ATOM 65 SD MET A 5 -19.885 2.743 3.039 1.00 0.00 S ATOM 66 CE MET A 5 -20.700 3.610 1.680 1.00 0.00 C ATOM 0 H MET A 5 -16.703 4.102 -0.241 1.00 0.00 H new ATOM 0 HA MET A 5 -15.744 2.225 1.831 1.00 0.00 H new ATOM 0 HB2 MET A 5 -18.397 2.557 0.406 1.00 0.00 H new ATOM 0 HB3 MET A 5 -17.987 1.143 1.356 1.00 0.00 H new ATOM 0 HG2 MET A 5 -17.516 2.622 3.322 1.00 0.00 H new ATOM 0 HG3 MET A 5 -17.979 4.017 2.367 1.00 0.00 H new ATOM 0 HE1 MET A 5 -21.739 3.805 1.944 1.00 0.00 H new ATOM 0 HE2 MET A 5 -20.190 4.555 1.493 1.00 0.00 H new ATOM 0 HE3 MET A 5 -20.663 2.994 0.781 1.00 0.00 H new ATOM 76 N ALA A 6 -14.696 0.825 0.038 1.00 0.00 N ATOM 77 CA ALA A 6 -14.114 -0.131 -0.884 1.00 0.00 C ATOM 78 C ALA A 6 -13.409 -1.219 -0.075 1.00 0.00 C ATOM 79 O ALA A 6 -13.308 -1.148 1.155 1.00 0.00 O ATOM 80 CB ALA A 6 -13.139 0.601 -1.821 1.00 0.00 C ATOM 0 H ALA A 6 -14.138 0.961 0.881 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.882 -0.600 -1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.698 -0.113 -2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.677 1.367 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.350 1.068 -1.232 1.00 0.00 H new ATOM 86 N ASP A 7 -12.887 -2.212 -0.780 1.00 0.00 N ATOM 87 CA ASP A 7 -12.149 -3.349 -0.251 1.00 0.00 C ATOM 88 C ASP A 7 -10.726 -3.352 -0.805 1.00 0.00 C ATOM 89 O ASP A 7 -9.895 -4.143 -0.363 1.00 0.00 O ATOM 90 CB ASP A 7 -12.876 -4.663 -0.532 1.00 0.00 C ATOM 91 CG ASP A 7 -12.675 -5.189 -1.952 1.00 0.00 C ATOM 92 OD1 ASP A 7 -11.726 -5.973 -2.190 1.00 0.00 O ATOM 93 OD2 ASP A 7 -13.490 -4.859 -2.839 1.00 0.00 O ATOM 0 H ASP A 7 -12.972 -2.247 -1.796 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.088 -3.253 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.531 -5.416 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.942 -4.522 -0.354 1.00 0.00 H new ATOM 98 N GLU A 8 -10.399 -2.425 -1.715 1.00 0.00 N ATOM 99 CA GLU A 8 -9.070 -2.322 -2.310 1.00 0.00 C ATOM 100 C GLU A 8 -7.988 -2.026 -1.257 1.00 0.00 C ATOM 101 O GLU A 8 -6.803 -2.249 -1.494 1.00 0.00 O ATOM 102 CB GLU A 8 -9.057 -1.281 -3.437 1.00 0.00 C ATOM 103 CG GLU A 8 -9.177 0.170 -2.948 1.00 0.00 C ATOM 104 CD GLU A 8 -8.950 1.165 -4.082 1.00 0.00 C ATOM 105 OE1 GLU A 8 -7.918 1.059 -4.787 1.00 0.00 O ATOM 106 OE2 GLU A 8 -9.780 2.082 -4.256 1.00 0.00 O ATOM 0 H GLU A 8 -11.056 -1.724 -2.058 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.829 -3.293 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.133 -1.387 -4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.878 -1.492 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.165 0.329 -2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.450 0.349 -2.155 1.00 0.00 H new ATOM 113 N GLU A 9 -8.401 -1.525 -0.091 1.00 0.00 N ATOM 114 CA GLU A 9 -7.522 -1.205 1.025 1.00 0.00 C ATOM 115 C GLU A 9 -7.038 -2.473 1.736 1.00 0.00 C ATOM 116 O GLU A 9 -6.153 -2.413 2.587 1.00 0.00 O ATOM 117 CB GLU A 9 -8.308 -0.381 2.054 1.00 0.00 C ATOM 118 CG GLU A 9 -8.376 1.114 1.744 1.00 0.00 C ATOM 119 CD GLU A 9 -8.562 1.910 3.039 1.00 0.00 C ATOM 120 OE1 GLU A 9 -9.418 1.542 3.881 1.00 0.00 O ATOM 121 OE2 GLU A 9 -7.801 2.877 3.254 1.00 0.00 O ATOM 0 H GLU A 9 -9.383 -1.327 0.104 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.665 -0.658 0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.323 -0.773 2.117 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.852 -0.516 3.035 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.463 1.431 1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.202 1.315 1.062 1.00 0.00 H new ATOM 128 N LYS A 10 -7.667 -3.621 1.483 1.00 0.00 N ATOM 129 CA LYS A 10 -7.315 -4.887 2.107 1.00 0.00 C ATOM 130 C LYS A 10 -6.089 -5.469 1.402 1.00 0.00 C ATOM 131 O LYS A 10 -6.192 -6.480 0.700 1.00 0.00 O ATOM 132 CB LYS A 10 -8.540 -5.824 2.102 1.00 0.00 C ATOM 133 CG LYS A 10 -9.852 -5.247 2.676 1.00 0.00 C ATOM 134 CD LYS A 10 -9.949 -5.083 4.204 1.00 0.00 C ATOM 135 CE LYS A 10 -9.043 -4.027 4.848 1.00 0.00 C ATOM 136 NZ LYS A 10 -9.219 -2.679 4.273 1.00 0.00 N ATOM 0 H LYS A 10 -8.446 -3.694 0.829 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.040 -4.749 3.153 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.726 -6.137 1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.286 -6.721 2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.017 -4.270 2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.671 -5.890 2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.982 -4.842 4.454 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.727 -6.046 4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.246 -3.988 5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.003 -4.331 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.440 -2.064 4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.216 -2.741 3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.125 -2.280 4.593 1.00 0.00 H new ATOM 150 N LEU A 11 -4.922 -4.845 1.595 1.00 0.00 N ATOM 151 CA LEU A 11 -3.666 -5.290 0.993 1.00 0.00 C ATOM 152 C LEU A 11 -3.415 -6.767 1.297 1.00 0.00 C ATOM 153 O LEU A 11 -3.876 -7.260 2.331 1.00 0.00 O ATOM 154 CB LEU A 11 -2.483 -4.419 1.473 1.00 0.00 C ATOM 155 CG LEU A 11 -2.274 -3.151 0.627 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.845 -3.459 -0.817 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.533 -2.277 0.636 1.00 0.00 C ATOM 0 H LEU A 11 -4.825 -4.013 2.177 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.749 -5.175 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.651 -4.131 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.571 -5.015 1.452 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.454 -2.602 1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.713 -2.526 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.905 -4.010 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.613 -4.060 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.362 -1.386 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.370 -2.840 0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.764 -1.982 1.660 1.00 0.00 H new ATOM 169 N PRO A 12 -2.726 -7.484 0.397 1.00 0.00 N ATOM 170 CA PRO A 12 -2.444 -8.891 0.600 1.00 0.00 C ATOM 171 C PRO A 12 -1.462 -9.091 1.741 1.00 0.00 C ATOM 172 O PRO A 12 -0.826 -8.135 2.197 1.00 0.00 O ATOM 173 CB PRO A 12 -1.779 -9.386 -0.679 1.00 0.00 C ATOM 174 CG PRO A 12 -1.259 -8.127 -1.360 1.00 0.00 C ATOM 175 CD PRO A 12 -2.129 -7.002 -0.838 1.00 0.00 C ATOM 0 HA PRO A 12 -3.365 -9.424 0.836 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.968 -10.081 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.489 -9.915 -1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.209 -7.956 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.330 -8.208 -2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.537 -6.104 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.898 -6.737 -1.564 1.00 0.00 H new ATOM 183 N PRO A 13 -1.286 -10.346 2.173 1.00 0.00 N ATOM 184 CA PRO A 13 -0.345 -10.630 3.221 1.00 0.00 C ATOM 185 C PRO A 13 1.040 -10.305 2.666 1.00 0.00 C ATOM 186 O PRO A 13 1.331 -10.448 1.473 1.00 0.00 O ATOM 187 CB PRO A 13 -0.554 -12.093 3.574 1.00 0.00 C ATOM 188 CG PRO A 13 -1.078 -12.693 2.281 1.00 0.00 C ATOM 189 CD PRO A 13 -1.943 -11.566 1.728 1.00 0.00 C ATOM 0 HA PRO A 13 -0.466 -10.045 4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.375 -12.567 3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.266 -12.212 4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.270 -12.958 1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.656 -13.600 2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.003 -11.610 0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.963 -11.627 2.106 1.00 0.00 H new ATOM 197 N GLY A 14 1.876 -9.835 3.569 1.00 0.00 N ATOM 198 CA GLY A 14 3.242 -9.416 3.343 1.00 0.00 C ATOM 199 C GLY A 14 3.293 -7.940 2.977 1.00 0.00 C ATOM 200 O GLY A 14 4.235 -7.249 3.354 1.00 0.00 O ATOM 0 H GLY A 14 1.599 -9.729 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.837 -9.595 4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.683 -10.011 2.543 1.00 0.00 H new ATOM 204 N TRP A 15 2.253 -7.403 2.339 1.00 0.00 N ATOM 205 CA TRP A 15 2.206 -6.011 1.944 1.00 0.00 C ATOM 206 C TRP A 15 1.496 -5.181 2.998 1.00 0.00 C ATOM 207 O TRP A 15 0.550 -5.620 3.650 1.00 0.00 O ATOM 208 CB TRP A 15 1.520 -5.890 0.594 1.00 0.00 C ATOM 209 CG TRP A 15 2.349 -6.466 -0.501 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.398 -7.759 -0.883 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.329 -5.772 -1.316 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.273 -7.883 -1.938 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.902 -6.695 -2.231 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.770 -4.438 -1.379 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.884 -6.321 -3.157 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.723 -4.040 -2.328 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.306 -4.978 -3.200 1.00 0.00 C ATOM 0 H TRP A 15 1.419 -7.932 2.084 1.00 0.00 H new ATOM 0 HA TRP A 15 3.222 -5.627 1.854 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.558 -6.400 0.628 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.317 -4.840 0.382 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.840 -8.567 -0.433 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.436 -8.754 -2.444 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.370 -3.711 -0.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.311 -7.052 -3.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.013 -3.001 -2.390 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.071 -4.670 -3.897 1.00 0.00 H new ATOM 228 N GLU A 16 1.887 -3.921 3.083 1.00 0.00 N ATOM 229 CA GLU A 16 1.386 -2.943 4.016 1.00 0.00 C ATOM 230 C GLU A 16 1.247 -1.612 3.310 1.00 0.00 C ATOM 231 O GLU A 16 2.171 -1.162 2.641 1.00 0.00 O ATOM 232 CB GLU A 16 2.423 -2.789 5.147 1.00 0.00 C ATOM 233 CG GLU A 16 2.378 -3.930 6.169 1.00 0.00 C ATOM 234 CD GLU A 16 1.408 -3.590 7.296 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.208 -3.373 7.009 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.849 -3.465 8.462 1.00 0.00 O ATOM 0 H GLU A 16 2.603 -3.538 2.465 1.00 0.00 H new ATOM 0 HA GLU A 16 0.420 -3.256 4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.421 -2.740 4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.252 -1.843 5.661 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.069 -4.854 5.680 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.374 -4.102 6.576 1.00 0.00 H new ATOM 243 N LYS A 17 0.076 -0.999 3.408 1.00 0.00 N ATOM 244 CA LYS A 17 -0.185 0.308 2.833 1.00 0.00 C ATOM 245 C LYS A 17 0.334 1.306 3.851 1.00 0.00 C ATOM 246 O LYS A 17 -0.164 1.357 4.979 1.00 0.00 O ATOM 247 CB LYS A 17 -1.682 0.446 2.577 1.00 0.00 C ATOM 248 CG LYS A 17 -2.130 1.852 2.146 1.00 0.00 C ATOM 249 CD LYS A 17 -3.661 1.854 1.956 1.00 0.00 C ATOM 250 CE LYS A 17 -4.200 3.283 1.878 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.652 3.354 1.606 1.00 0.00 N ATOM 0 H LYS A 17 -0.726 -1.401 3.894 1.00 0.00 H new ATOM 0 HA LYS A 17 0.306 0.470 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.973 -0.266 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.220 0.170 3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.843 2.586 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.635 2.137 1.218 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.919 1.314 1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.135 1.327 2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.989 3.794 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.665 3.822 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.919 4.338 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.882 2.753 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.178 3.021 2.439 1.00 0.00 H new ATOM 265 N ARG A 18 1.340 2.086 3.476 1.00 0.00 N ATOM 266 CA ARG A 18 1.959 3.091 4.330 1.00 0.00 C ATOM 267 C ARG A 18 1.954 4.405 3.567 1.00 0.00 C ATOM 268 O ARG A 18 1.392 4.500 2.474 1.00 0.00 O ATOM 269 CB ARG A 18 3.391 2.666 4.717 1.00 0.00 C ATOM 270 CG ARG A 18 3.526 1.255 5.330 1.00 0.00 C ATOM 271 CD ARG A 18 3.487 1.373 6.852 1.00 0.00 C ATOM 272 NE ARG A 18 3.327 0.078 7.534 1.00 0.00 N ATOM 273 CZ ARG A 18 4.069 -0.397 8.543 1.00 0.00 C ATOM 274 NH1 ARG A 18 5.062 0.312 9.081 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.823 -1.602 9.040 1.00 0.00 N ATOM 0 H ARG A 18 1.758 2.036 2.547 1.00 0.00 H new ATOM 0 HA ARG A 18 1.403 3.203 5.261 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.019 2.718 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.786 3.391 5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.717 0.613 4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.460 0.793 5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.407 1.846 7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.665 2.030 7.137 1.00 0.00 H new ATOM 0 HE ARG A 18 2.571 -0.521 7.203 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.274 1.244 8.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.609 -0.078 9.849 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.068 -2.169 8.654 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.389 -1.962 9.808 1.00 0.00 H new ATOM 289 N MET A 19 2.542 5.432 4.160 1.00 0.00 N ATOM 290 CA MET A 19 2.651 6.762 3.603 1.00 0.00 C ATOM 291 C MET A 19 4.067 7.272 3.852 1.00 0.00 C ATOM 292 O MET A 19 4.667 7.002 4.899 1.00 0.00 O ATOM 293 CB MET A 19 1.576 7.661 4.236 1.00 0.00 C ATOM 294 CG MET A 19 1.636 9.104 3.726 1.00 0.00 C ATOM 295 SD MET A 19 0.301 10.200 4.284 1.00 0.00 S ATOM 296 CE MET A 19 0.453 10.115 6.090 1.00 0.00 C ATOM 0 H MET A 19 2.973 5.353 5.081 1.00 0.00 H new ATOM 0 HA MET A 19 2.479 6.763 2.527 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.591 7.246 4.024 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.697 7.658 5.319 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.588 9.538 4.033 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.631 9.084 2.636 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.250 10.811 6.547 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.232 9.102 6.426 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.469 10.381 6.383 1.00 0.00 H new ATOM 306 N GLU A 20 4.618 7.964 2.861 1.00 0.00 N ATOM 307 CA GLU A 20 5.943 8.564 2.917 1.00 0.00 C ATOM 308 C GLU A 20 5.804 9.784 3.806 1.00 0.00 C ATOM 309 O GLU A 20 5.003 10.646 3.466 1.00 0.00 O ATOM 310 CB GLU A 20 6.400 9.024 1.522 1.00 0.00 C ATOM 311 CG GLU A 20 6.719 7.833 0.622 1.00 0.00 C ATOM 312 CD GLU A 20 7.974 8.061 -0.221 1.00 0.00 C ATOM 313 OE1 GLU A 20 9.108 7.947 0.305 1.00 0.00 O ATOM 314 OE2 GLU A 20 7.863 8.360 -1.430 1.00 0.00 O ATOM 0 H GLU A 20 4.142 8.127 1.974 1.00 0.00 H new ATOM 0 HA GLU A 20 6.674 7.847 3.289 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.619 9.631 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.282 9.658 1.616 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.854 6.943 1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.872 7.641 -0.036 1.00 0.00 H new ATOM 321 N ARG A 21 6.483 9.872 4.949 1.00 0.00 N ATOM 322 CA ARG A 21 6.341 11.071 5.777 1.00 0.00 C ATOM 323 C ARG A 21 7.029 12.282 5.138 1.00 0.00 C ATOM 324 O ARG A 21 6.587 13.406 5.371 1.00 0.00 O ATOM 325 CB ARG A 21 6.762 10.855 7.235 1.00 0.00 C ATOM 326 CG ARG A 21 8.227 10.490 7.486 1.00 0.00 C ATOM 327 CD ARG A 21 8.506 8.991 7.344 1.00 0.00 C ATOM 328 NE ARG A 21 9.806 8.664 7.933 1.00 0.00 N ATOM 329 CZ ARG A 21 10.456 7.505 7.846 1.00 0.00 C ATOM 330 NH1 ARG A 21 9.950 6.488 7.156 1.00 0.00 N ATOM 331 NH2 ARG A 21 11.621 7.375 8.471 1.00 0.00 N ATOM 0 H ARG A 21 7.114 9.158 5.314 1.00 0.00 H new ATOM 0 HA ARG A 21 5.274 11.291 5.818 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.539 11.766 7.791 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.139 10.065 7.655 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.857 11.039 6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.509 10.813 8.488 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.720 8.418 7.837 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.493 8.709 6.291 1.00 0.00 H new ATOM 0 HE ARG A 21 10.263 9.403 8.467 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.052 6.589 6.684 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.460 5.607 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.003 8.155 9.006 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.134 6.495 8.416 1.00 0.00 H new ATOM 345 N SER A 22 8.047 12.054 4.306 1.00 0.00 N ATOM 346 CA SER A 22 8.848 13.051 3.598 1.00 0.00 C ATOM 347 C SER A 22 8.038 13.974 2.685 1.00 0.00 C ATOM 348 O SER A 22 8.372 15.154 2.574 1.00 0.00 O ATOM 349 CB SER A 22 9.921 12.318 2.778 1.00 0.00 C ATOM 350 OG SER A 22 9.367 11.178 2.134 1.00 0.00 O ATOM 0 H SER A 22 8.353 11.104 4.096 1.00 0.00 H new ATOM 0 HA SER A 22 9.291 13.701 4.353 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.342 12.994 2.034 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.739 12.012 3.430 1.00 0.00 H new ATOM 0 HG SER A 22 10.064 10.725 1.615 1.00 0.00 H new ATOM 356 N SER A 23 6.998 13.455 2.032 1.00 0.00 N ATOM 357 CA SER A 23 6.142 14.219 1.126 1.00 0.00 C ATOM 358 C SER A 23 4.661 13.937 1.367 1.00 0.00 C ATOM 359 O SER A 23 3.820 14.757 1.013 1.00 0.00 O ATOM 360 CB SER A 23 6.513 13.902 -0.327 1.00 0.00 C ATOM 361 OG SER A 23 7.878 14.177 -0.588 1.00 0.00 O ATOM 0 H SER A 23 6.723 12.477 2.119 1.00 0.00 H new ATOM 0 HA SER A 23 6.307 15.278 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.306 12.852 -0.535 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.888 14.489 -0.999 1.00 0.00 H new ATOM 0 HG SER A 23 8.082 13.963 -1.522 1.00 0.00 H new ATOM 367 N GLY A 24 4.313 12.819 2.004 1.00 0.00 N ATOM 368 CA GLY A 24 2.928 12.483 2.264 1.00 0.00 C ATOM 369 C GLY A 24 2.368 11.837 1.017 1.00 0.00 C ATOM 370 O GLY A 24 1.470 12.405 0.397 1.00 0.00 O ATOM 0 H GLY A 24 4.983 12.131 2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.852 11.804 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.359 13.377 2.520 1.00 0.00 H new ATOM 374 N ARG A 25 2.897 10.679 0.612 1.00 0.00 N ATOM 375 CA ARG A 25 2.424 9.962 -0.570 1.00 0.00 C ATOM 376 C ARG A 25 2.150 8.542 -0.117 1.00 0.00 C ATOM 377 O ARG A 25 3.009 7.949 0.538 1.00 0.00 O ATOM 378 CB ARG A 25 3.472 10.031 -1.689 1.00 0.00 C ATOM 379 CG ARG A 25 2.866 9.865 -3.095 1.00 0.00 C ATOM 380 CD ARG A 25 2.160 11.116 -3.651 1.00 0.00 C ATOM 381 NE ARG A 25 2.984 12.334 -3.575 1.00 0.00 N ATOM 382 CZ ARG A 25 4.132 12.593 -4.208 1.00 0.00 C ATOM 383 NH1 ARG A 25 4.580 11.795 -5.172 1.00 0.00 N ATOM 384 NH2 ARG A 25 4.824 13.666 -3.843 1.00 0.00 N ATOM 0 H ARG A 25 3.665 10.214 1.096 1.00 0.00 H new ATOM 0 HA ARG A 25 1.518 10.402 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.991 10.988 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.219 9.254 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.660 9.577 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.151 9.043 -3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.884 10.937 -4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.234 11.277 -3.099 1.00 0.00 H new ATOM 0 HE ARG A 25 2.635 13.072 -2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.045 10.969 -5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.459 12.009 -5.644 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.476 14.268 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.704 13.888 -4.309 1.00 0.00 H new ATOM 398 N VAL A 26 0.957 8.023 -0.375 1.00 0.00 N ATOM 399 CA VAL A 26 0.594 6.672 0.027 1.00 0.00 C ATOM 400 C VAL A 26 1.272 5.701 -0.931 1.00 0.00 C ATOM 401 O VAL A 26 1.478 6.039 -2.098 1.00 0.00 O ATOM 402 CB VAL A 26 -0.938 6.499 0.034 1.00 0.00 C ATOM 403 CG1 VAL A 26 -1.343 5.205 0.745 1.00 0.00 C ATOM 404 CG2 VAL A 26 -1.622 7.667 0.755 1.00 0.00 C ATOM 0 H VAL A 26 0.217 8.524 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 26 0.932 6.470 1.044 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.255 6.467 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.429 5.109 0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.898 4.353 0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.991 5.231 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.702 7.519 0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.272 7.713 1.786 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.379 8.600 0.247 1.00 0.00 H new ATOM 414 N TYR A 27 1.637 4.514 -0.458 1.00 0.00 N ATOM 415 CA TYR A 27 2.280 3.484 -1.261 1.00 0.00 C ATOM 416 C TYR A 27 2.118 2.148 -0.548 1.00 0.00 C ATOM 417 O TYR A 27 1.600 2.104 0.571 1.00 0.00 O ATOM 418 CB TYR A 27 3.765 3.818 -1.488 1.00 0.00 C ATOM 419 CG TYR A 27 4.683 3.675 -0.288 1.00 0.00 C ATOM 420 CD1 TYR A 27 4.635 4.597 0.776 1.00 0.00 C ATOM 421 CD2 TYR A 27 5.598 2.609 -0.248 1.00 0.00 C ATOM 422 CE1 TYR A 27 5.494 4.450 1.880 1.00 0.00 C ATOM 423 CE2 TYR A 27 6.453 2.450 0.853 1.00 0.00 C ATOM 424 CZ TYR A 27 6.421 3.385 1.913 1.00 0.00 C ATOM 425 OH TYR A 27 7.275 3.259 2.961 1.00 0.00 O ATOM 0 H TYR A 27 1.491 4.237 0.513 1.00 0.00 H new ATOM 0 HA TYR A 27 1.811 3.431 -2.243 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.141 3.175 -2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.832 4.844 -1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.936 5.420 0.744 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.643 1.909 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.445 5.150 2.701 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.135 1.614 0.891 1.00 0.00 H new ATOM 0 HH TYR A 27 7.844 2.473 2.826 1.00 0.00 H new ATOM 435 N TYR A 28 2.607 1.064 -1.140 1.00 0.00 N ATOM 436 CA TYR A 28 2.550 -0.281 -0.592 1.00 0.00 C ATOM 437 C TYR A 28 3.980 -0.749 -0.338 1.00 0.00 C ATOM 438 O TYR A 28 4.872 -0.476 -1.139 1.00 0.00 O ATOM 439 CB TYR A 28 1.769 -1.190 -1.544 1.00 0.00 C ATOM 440 CG TYR A 28 0.385 -0.655 -1.886 1.00 0.00 C ATOM 441 CD1 TYR A 28 -0.498 -0.332 -0.845 1.00 0.00 C ATOM 442 CD2 TYR A 28 -0.019 -0.437 -3.218 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.755 0.223 -1.122 1.00 0.00 C ATOM 444 CE2 TYR A 28 -1.301 0.077 -3.509 1.00 0.00 C ATOM 445 CZ TYR A 28 -2.173 0.425 -2.451 1.00 0.00 C ATOM 446 OH TYR A 28 -3.397 0.988 -2.655 1.00 0.00 O ATOM 0 H TYR A 28 3.070 1.102 -2.048 1.00 0.00 H new ATOM 0 HA TYR A 28 2.018 -0.309 0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.340 -1.317 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.668 -2.177 -1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.207 -0.513 0.179 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.660 -0.666 -4.026 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.409 0.498 -0.308 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.615 0.204 -4.535 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.562 1.072 -3.617 1.00 0.00 H new ATOM 456 N PHE A 29 4.207 -1.493 0.738 1.00 0.00 N ATOM 457 CA PHE A 29 5.503 -1.997 1.157 1.00 0.00 C ATOM 458 C PHE A 29 5.391 -3.450 1.576 1.00 0.00 C ATOM 459 O PHE A 29 4.511 -3.778 2.359 1.00 0.00 O ATOM 460 CB PHE A 29 5.974 -1.163 2.348 1.00 0.00 C ATOM 461 CG PHE A 29 7.295 -1.633 2.901 1.00 0.00 C ATOM 462 CD1 PHE A 29 8.488 -1.110 2.381 1.00 0.00 C ATOM 463 CD2 PHE A 29 7.335 -2.632 3.890 1.00 0.00 C ATOM 464 CE1 PHE A 29 9.721 -1.532 2.896 1.00 0.00 C ATOM 465 CE2 PHE A 29 8.570 -3.062 4.395 1.00 0.00 C ATOM 466 CZ PHE A 29 9.757 -2.480 3.930 1.00 0.00 C ATOM 0 H PHE A 29 3.456 -1.772 1.369 1.00 0.00 H new ATOM 0 HA PHE A 29 6.211 -1.927 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.063 -0.120 2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.221 -1.203 3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.456 -0.382 1.584 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.418 -3.066 4.259 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.641 -1.129 2.498 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.607 -3.841 5.142 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.703 -2.762 4.369 1.00 0.00 H new ATOM 476 N ASN A 30 6.255 -4.318 1.067 1.00 0.00 N ATOM 477 CA ASN A 30 6.267 -5.738 1.394 1.00 0.00 C ATOM 478 C ASN A 30 7.275 -6.045 2.493 1.00 0.00 C ATOM 479 O ASN A 30 8.475 -6.038 2.232 1.00 0.00 O ATOM 480 CB ASN A 30 6.584 -6.586 0.169 1.00 0.00 C ATOM 481 CG ASN A 30 6.215 -8.046 0.389 1.00 0.00 C ATOM 482 OD1 ASN A 30 6.194 -8.523 1.513 1.00 0.00 O ATOM 483 ND2 ASN A 30 5.942 -8.781 -0.671 1.00 0.00 N ATOM 0 H ASN A 30 6.981 -4.050 0.403 1.00 0.00 H new ATOM 0 HA ASN A 30 5.268 -5.989 1.750 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.041 -6.199 -0.693 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.646 -6.509 -0.063 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.708 -9.768 -0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.965 -8.363 -1.601 1.00 0.00 H new ATOM 490 N HIS A 31 6.834 -6.309 3.720 1.00 0.00 N ATOM 491 CA HIS A 31 7.726 -6.627 4.834 1.00 0.00 C ATOM 492 C HIS A 31 8.459 -7.959 4.655 1.00 0.00 C ATOM 493 O HIS A 31 9.456 -8.193 5.343 1.00 0.00 O ATOM 494 CB HIS A 31 6.966 -6.591 6.168 1.00 0.00 C ATOM 495 CG HIS A 31 5.919 -7.667 6.365 1.00 0.00 C ATOM 496 ND1 HIS A 31 6.130 -8.958 6.796 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.571 -7.514 6.198 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.937 -9.567 6.888 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.945 -8.714 6.565 1.00 0.00 N ATOM 0 H HIS A 31 5.846 -6.309 3.972 1.00 0.00 H new ATOM 0 HA HIS A 31 8.495 -5.854 4.847 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.691 -6.665 6.979 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.481 -5.619 6.261 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.074 -6.623 5.844 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.793 -10.597 7.180 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.943 -8.903 6.584 1.00 0.00 H new ATOM 507 N ILE A 32 7.999 -8.815 3.740 1.00 0.00 N ATOM 508 CA ILE A 32 8.615 -10.116 3.494 1.00 0.00 C ATOM 509 C ILE A 32 10.007 -9.907 2.935 1.00 0.00 C ATOM 510 O ILE A 32 10.933 -10.626 3.322 1.00 0.00 O ATOM 511 CB ILE A 32 7.780 -11.001 2.525 1.00 0.00 C ATOM 512 CG1 ILE A 32 6.416 -11.376 3.145 1.00 0.00 C ATOM 513 CG2 ILE A 32 8.537 -12.273 2.086 1.00 0.00 C ATOM 514 CD1 ILE A 32 5.409 -11.903 2.115 1.00 0.00 C ATOM 0 H ILE A 32 7.189 -8.624 3.150 1.00 0.00 H new ATOM 0 HA ILE A 32 8.661 -10.647 4.445 1.00 0.00 H new ATOM 0 HB ILE A 32 7.606 -10.401 1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.569 -12.133 3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.996 -10.500 3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 32 7.910 -12.855 1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.457 -11.990 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 32 8.780 -12.873 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.472 -12.148 2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.228 -11.139 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.811 -12.797 1.638 1.00 0.00 H new ATOM 526 N THR A 33 10.145 -8.999 1.963 1.00 0.00 N ATOM 527 CA THR A 33 11.457 -8.775 1.366 1.00 0.00 C ATOM 528 C THR A 33 11.913 -7.328 1.405 1.00 0.00 C ATOM 529 O THR A 33 12.999 -7.029 0.908 1.00 0.00 O ATOM 530 CB THR A 33 11.531 -9.521 0.021 1.00 0.00 C ATOM 531 OG1 THR A 33 12.858 -9.924 -0.271 1.00 0.00 O ATOM 532 CG2 THR A 33 10.905 -8.767 -1.144 1.00 0.00 C ATOM 0 H THR A 33 9.390 -8.427 1.586 1.00 0.00 H new ATOM 0 HA THR A 33 12.235 -9.221 1.986 1.00 0.00 H new ATOM 0 HB THR A 33 10.918 -10.414 0.147 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.875 -10.396 -1.129 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.999 -9.360 -2.054 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.850 -8.586 -0.936 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.417 -7.814 -1.278 1.00 0.00 H new ATOM 540 N ASN A 34 11.144 -6.455 2.061 1.00 0.00 N ATOM 541 CA ASN A 34 11.408 -5.016 2.177 1.00 0.00 C ATOM 542 C ASN A 34 11.125 -4.317 0.834 1.00 0.00 C ATOM 543 O ASN A 34 11.702 -3.264 0.551 1.00 0.00 O ATOM 544 CB ASN A 34 12.837 -4.757 2.694 1.00 0.00 C ATOM 545 CG ASN A 34 13.027 -3.443 3.427 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.136 -3.444 4.648 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.095 -2.320 2.739 1.00 0.00 N ATOM 0 H ASN A 34 10.291 -6.739 2.543 1.00 0.00 H new ATOM 0 HA ASN A 34 10.732 -4.586 2.916 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.119 -5.572 3.361 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.524 -4.786 1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.240 -1.434 3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.002 -2.338 1.723 1.00 0.00 H new ATOM 554 N ALA A 35 10.329 -4.953 -0.037 1.00 0.00 N ATOM 555 CA ALA A 35 9.979 -4.407 -1.340 1.00 0.00 C ATOM 556 C ALA A 35 8.907 -3.342 -1.167 1.00 0.00 C ATOM 557 O ALA A 35 8.417 -3.104 -0.067 1.00 0.00 O ATOM 558 CB ALA A 35 9.487 -5.510 -2.291 1.00 0.00 C ATOM 0 H ALA A 35 9.912 -5.865 0.151 1.00 0.00 H new ATOM 0 HA ALA A 35 10.870 -3.961 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.233 -5.072 -3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.274 -6.252 -2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.605 -5.989 -1.867 1.00 0.00 H new ATOM 564 N SER A 36 8.497 -2.711 -2.258 1.00 0.00 N ATOM 565 CA SER A 36 7.482 -1.691 -2.270 1.00 0.00 C ATOM 566 C SER A 36 6.974 -1.435 -3.686 1.00 0.00 C ATOM 567 O SER A 36 7.654 -1.771 -4.665 1.00 0.00 O ATOM 568 CB SER A 36 8.089 -0.436 -1.644 1.00 0.00 C ATOM 569 OG SER A 36 9.015 0.233 -2.476 1.00 0.00 O ATOM 0 H SER A 36 8.879 -2.908 -3.183 1.00 0.00 H new ATOM 0 HA SER A 36 6.613 -2.008 -1.694 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.285 0.253 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.585 -0.711 -0.713 1.00 0.00 H new ATOM 0 HG SER A 36 9.360 1.024 -2.012 1.00 0.00 H new ATOM 575 N GLN A 37 5.763 -0.885 -3.792 1.00 0.00 N ATOM 576 CA GLN A 37 5.155 -0.522 -5.054 1.00 0.00 C ATOM 577 C GLN A 37 4.008 0.458 -4.817 1.00 0.00 C ATOM 578 O GLN A 37 3.577 0.672 -3.688 1.00 0.00 O ATOM 579 CB GLN A 37 4.626 -1.748 -5.847 1.00 0.00 C ATOM 580 CG GLN A 37 5.403 -2.036 -7.139 1.00 0.00 C ATOM 581 CD GLN A 37 5.735 -0.752 -7.897 1.00 0.00 C ATOM 582 OE1 GLN A 37 4.844 0.026 -8.249 1.00 0.00 O ATOM 583 NE2 GLN A 37 7.013 -0.446 -8.038 1.00 0.00 N ATOM 0 H GLN A 37 5.175 -0.680 -2.984 1.00 0.00 H new ATOM 0 HA GLN A 37 5.937 -0.058 -5.655 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.668 -2.628 -5.206 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.577 -1.583 -6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.325 -2.565 -6.899 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.815 -2.694 -7.778 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.731 -1.106 -7.739 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.281 0.450 -8.445 1.00 0.00 H new ATOM 592 N TRP A 38 3.505 1.050 -5.893 1.00 0.00 N ATOM 593 CA TRP A 38 2.387 1.985 -5.889 1.00 0.00 C ATOM 594 C TRP A 38 1.153 1.252 -6.419 1.00 0.00 C ATOM 595 O TRP A 38 0.036 1.571 -6.022 1.00 0.00 O ATOM 596 CB TRP A 38 2.729 3.210 -6.736 1.00 0.00 C ATOM 597 CG TRP A 38 4.036 3.860 -6.403 1.00 0.00 C ATOM 598 CD1 TRP A 38 5.223 3.486 -6.928 1.00 0.00 C ATOM 599 CD2 TRP A 38 4.334 4.933 -5.454 1.00 0.00 C ATOM 600 NE1 TRP A 38 6.219 4.287 -6.417 1.00 0.00 N ATOM 601 CE2 TRP A 38 5.739 5.179 -5.486 1.00 0.00 C ATOM 602 CE3 TRP A 38 3.580 5.716 -4.553 1.00 0.00 C ATOM 603 CZ2 TRP A 38 6.357 6.152 -4.684 1.00 0.00 C ATOM 604 CZ3 TRP A 38 4.196 6.673 -3.724 1.00 0.00 C ATOM 605 CH2 TRP A 38 5.580 6.897 -3.784 1.00 0.00 C ATOM 0 H TRP A 38 3.879 0.886 -6.828 1.00 0.00 H new ATOM 0 HA TRP A 38 2.181 2.341 -4.880 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.743 2.916 -7.785 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.934 3.947 -6.622 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.368 2.684 -7.637 1.00 0.00 H new ATOM 0 HE1 TRP A 38 7.198 4.226 -6.696 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.510 5.578 -4.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.420 6.325 -4.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 3.594 7.243 -3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.042 7.635 -3.145 1.00 0.00 H new ATOM 616 N GLU A 39 1.349 0.284 -7.325 1.00 0.00 N ATOM 617 CA GLU A 39 0.267 -0.514 -7.888 1.00 0.00 C ATOM 618 C GLU A 39 -0.147 -1.573 -6.862 1.00 0.00 C ATOM 619 O GLU A 39 0.671 -1.995 -6.043 1.00 0.00 O ATOM 620 CB GLU A 39 0.698 -1.177 -9.212 1.00 0.00 C ATOM 621 CG GLU A 39 1.819 -2.226 -9.072 1.00 0.00 C ATOM 622 CD GLU A 39 2.055 -2.993 -10.373 1.00 0.00 C ATOM 623 OE1 GLU A 39 2.793 -2.482 -11.254 1.00 0.00 O ATOM 624 OE2 GLU A 39 1.544 -4.132 -10.517 1.00 0.00 O ATOM 0 H GLU A 39 2.270 0.036 -7.686 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.581 0.134 -8.111 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.172 -1.653 -9.664 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.030 -0.400 -9.900 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.742 -1.731 -8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.561 -2.928 -8.279 1.00 0.00 H new ATOM 631 N ARG A 40 -1.400 -2.029 -6.914 1.00 0.00 N ATOM 632 CA ARG A 40 -1.925 -3.047 -6.011 1.00 0.00 C ATOM 633 C ARG A 40 -1.182 -4.374 -6.197 1.00 0.00 C ATOM 634 O ARG A 40 -1.306 -4.961 -7.275 1.00 0.00 O ATOM 635 CB ARG A 40 -3.416 -3.289 -6.275 1.00 0.00 C ATOM 636 CG ARG A 40 -4.296 -2.322 -5.485 1.00 0.00 C ATOM 637 CD ARG A 40 -5.759 -2.397 -5.944 1.00 0.00 C ATOM 638 NE ARG A 40 -6.285 -3.773 -5.952 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.661 -4.506 -4.899 1.00 0.00 C ATOM 640 NH1 ARG A 40 -6.599 -4.032 -3.661 1.00 0.00 N ATOM 641 NH2 ARG A 40 -7.130 -5.726 -5.101 1.00 0.00 N ATOM 0 H ARG A 40 -2.084 -1.696 -7.593 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.783 -2.684 -4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.619 -3.178 -7.340 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.671 -4.314 -6.007 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.234 -2.556 -4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.925 -1.305 -5.610 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.373 -1.782 -5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.843 -1.975 -6.945 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.372 -4.218 -6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.258 -3.085 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.893 -4.614 -2.877 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.201 -6.095 -6.049 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.421 -6.298 -4.308 1.00 0.00 H new ATOM 655 N PRO A 41 -0.433 -4.860 -5.200 1.00 0.00 N ATOM 656 CA PRO A 41 0.280 -6.128 -5.281 1.00 0.00 C ATOM 657 C PRO A 41 -0.697 -7.285 -5.054 1.00 0.00 C ATOM 658 O PRO A 41 -1.878 -7.054 -4.789 1.00 0.00 O ATOM 659 CB PRO A 41 1.280 -6.075 -4.128 1.00 0.00 C ATOM 660 CG PRO A 41 0.554 -5.229 -3.079 1.00 0.00 C ATOM 661 CD PRO A 41 -0.235 -4.232 -3.907 1.00 0.00 C ATOM 0 HA PRO A 41 0.757 -6.279 -6.249 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.514 -7.071 -3.751 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.222 -5.619 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.100 -5.838 -2.455 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.256 -4.729 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.190 -4.000 -3.435 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.307 -3.292 -4.008 1.00 0.00 H new ATOM 669 N SER A 42 -0.222 -8.530 -5.115 1.00 0.00 N ATOM 670 CA SER A 42 -1.036 -9.710 -4.880 1.00 0.00 C ATOM 671 C SER A 42 -0.169 -10.801 -4.219 1.00 0.00 C ATOM 672 O SER A 42 0.104 -11.853 -4.795 1.00 0.00 O ATOM 673 CB SER A 42 -1.761 -10.121 -6.177 1.00 0.00 C ATOM 674 OG SER A 42 -0.908 -10.488 -7.254 1.00 0.00 O ATOM 0 H SER A 42 0.752 -8.743 -5.332 1.00 0.00 H new ATOM 0 HA SER A 42 -1.840 -9.511 -4.172 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.422 -10.959 -5.956 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.393 -9.293 -6.500 1.00 0.00 H new ATOM 0 HG SER A 42 -0.217 -11.102 -6.929 1.00 0.00 H new ATOM 680 N GLY A 43 0.133 -10.621 -2.928 1.00 0.00 N ATOM 681 CA GLY A 43 0.961 -11.530 -2.134 1.00 0.00 C ATOM 682 C GLY A 43 2.403 -11.398 -2.602 1.00 0.00 C ATOM 683 O GLY A 43 3.181 -12.368 -2.500 1.00 0.00 O ATOM 0 H GLY A 43 -0.201 -9.818 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.882 -11.287 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.617 -12.557 -2.252 1.00 0.00 H new TER 687 GLY A 43