USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 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+ 143:sc= 0.0625 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 5 MET CE :methyl -115:sc= -0.044 (180deg=-0.419) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -172:sc= 0 (180deg=-0.123) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0096 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= -0.137 K(o=-0.14,f=-9.1!) USER MOD Single : A 31 HIS : no HD1:sc= -0.58 K(o=-0.58,f=-1.8) USER MOD Single : A 33 THR OG1 : rot -33:sc= 0.0314 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.633 K(o=0.63,f=-2.6!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.503 -2.059 -3.957 1.00 0.00 N ATOM 2 CA GLY A 1 -19.396 -0.956 -3.579 1.00 0.00 C ATOM 3 C GLY A 1 -18.557 0.263 -3.242 1.00 0.00 C ATOM 4 O GLY A 1 -17.354 0.251 -3.500 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.888 -2.956 -3.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.428 -2.105 -4.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.560 -1.898 -3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.080 -0.728 -4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.006 -1.242 -2.722 1.00 0.00 H new ATOM 8 N LEU A 2 -19.174 1.325 -2.715 1.00 0.00 N ATOM 9 CA LEU A 2 -18.466 2.555 -2.355 1.00 0.00 C ATOM 10 C LEU A 2 -18.452 2.622 -0.836 1.00 0.00 C ATOM 11 O LEU A 2 -17.401 2.548 -0.213 1.00 0.00 O ATOM 12 CB LEU A 2 -19.139 3.796 -2.979 1.00 0.00 C ATOM 13 CG LEU A 2 -18.834 4.022 -4.474 1.00 0.00 C ATOM 14 CD1 LEU A 2 -19.347 2.882 -5.358 1.00 0.00 C ATOM 15 CD2 LEU A 2 -19.512 5.307 -4.955 1.00 0.00 C ATOM 0 H LEU A 2 -20.176 1.355 -2.527 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.448 2.546 -2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.218 3.707 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.825 4.679 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.749 4.079 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.106 3.093 -6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.874 1.947 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -20.428 2.793 -5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -19.293 5.461 -6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -20.590 5.223 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.137 6.154 -4.380 1.00 0.00 H new ATOM 27 N GLU A 3 -19.638 2.726 -0.233 1.00 0.00 N ATOM 28 CA GLU A 3 -19.778 2.792 1.216 1.00 0.00 C ATOM 29 C GLU A 3 -19.524 1.419 1.849 1.00 0.00 C ATOM 30 O GLU A 3 -19.198 1.317 3.031 1.00 0.00 O ATOM 31 CB GLU A 3 -21.209 3.251 1.542 1.00 0.00 C ATOM 32 CG GLU A 3 -21.356 3.777 2.975 1.00 0.00 C ATOM 33 CD GLU A 3 -20.686 5.142 3.127 1.00 0.00 C ATOM 34 OE1 GLU A 3 -21.264 6.144 2.633 1.00 0.00 O ATOM 35 OE2 GLU A 3 -19.578 5.214 3.707 1.00 0.00 O ATOM 0 H GLU A 3 -20.524 2.766 -0.737 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.048 3.493 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.503 4.033 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.895 2.417 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.413 3.856 3.231 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -20.911 3.069 3.674 1.00 0.00 H new ATOM 42 N HIS A 4 -19.716 0.349 1.081 1.00 0.00 N ATOM 43 CA HIS A 4 -19.554 -1.039 1.475 1.00 0.00 C ATOM 44 C HIS A 4 -18.783 -1.770 0.379 1.00 0.00 C ATOM 45 O HIS A 4 -18.704 -1.298 -0.756 1.00 0.00 O ATOM 46 CB HIS A 4 -20.956 -1.655 1.658 1.00 0.00 C ATOM 47 CG HIS A 4 -21.819 -1.547 0.418 1.00 0.00 C ATOM 48 ND1 HIS A 4 -22.683 -0.517 0.113 1.00 0.00 N ATOM 49 CD2 HIS A 4 -21.809 -2.404 -0.649 1.00 0.00 C ATOM 50 CE1 HIS A 4 -23.167 -0.744 -1.121 1.00 0.00 C ATOM 51 NE2 HIS A 4 -22.650 -1.873 -1.630 1.00 0.00 N ATOM 0 H HIS A 4 -20.007 0.439 0.107 1.00 0.00 H new ATOM 0 HA HIS A 4 -19.000 -1.122 2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -20.852 -2.705 1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -21.459 -1.158 2.488 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -21.251 -3.326 -0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -23.874 -0.106 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -22.835 -2.266 -2.553 1.00 0.00 H new ATOM 59 N MET A 5 -18.240 -2.943 0.699 1.00 0.00 N ATOM 60 CA MET A 5 -17.483 -3.817 -0.199 1.00 0.00 C ATOM 61 C MET A 5 -16.213 -3.242 -0.834 1.00 0.00 C ATOM 62 O MET A 5 -15.534 -3.965 -1.562 1.00 0.00 O ATOM 63 CB MET A 5 -18.450 -4.412 -1.238 1.00 0.00 C ATOM 64 CG MET A 5 -19.264 -5.553 -0.622 1.00 0.00 C ATOM 65 SD MET A 5 -18.362 -7.119 -0.625 1.00 0.00 S ATOM 66 CE MET A 5 -18.559 -7.493 -2.378 1.00 0.00 C ATOM 0 H MET A 5 -18.319 -3.330 1.639 1.00 0.00 H new ATOM 0 HA MET A 5 -17.062 -4.597 0.435 1.00 0.00 H new ATOM 0 HB2 MET A 5 -19.121 -3.636 -1.605 1.00 0.00 H new ATOM 0 HB3 MET A 5 -17.889 -4.780 -2.097 1.00 0.00 H new ATOM 0 HG2 MET A 5 -19.533 -5.293 0.402 1.00 0.00 H new ATOM 0 HG3 MET A 5 -20.195 -5.672 -1.176 1.00 0.00 H new ATOM 0 HE1 MET A 5 -19.165 -8.392 -2.492 1.00 0.00 H new ATOM 0 HE2 MET A 5 -19.052 -6.658 -2.875 1.00 0.00 H new ATOM 0 HE3 MET A 5 -17.579 -7.656 -2.828 1.00 0.00 H new ATOM 76 N ALA A 6 -15.884 -1.980 -0.575 1.00 0.00 N ATOM 77 CA ALA A 6 -14.699 -1.320 -1.095 1.00 0.00 C ATOM 78 C ALA A 6 -13.506 -1.936 -0.368 1.00 0.00 C ATOM 79 O ALA A 6 -13.425 -1.827 0.862 1.00 0.00 O ATOM 80 CB ALA A 6 -14.786 0.191 -0.839 1.00 0.00 C ATOM 0 H ALA A 6 -16.452 -1.375 0.019 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.601 -1.456 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.894 0.679 -1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.668 0.594 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.858 0.375 0.233 1.00 0.00 H new ATOM 86 N ASP A 7 -12.597 -2.596 -1.086 1.00 0.00 N ATOM 87 CA ASP A 7 -11.420 -3.232 -0.487 1.00 0.00 C ATOM 88 C ASP A 7 -10.135 -2.468 -0.817 1.00 0.00 C ATOM 89 O ASP A 7 -9.194 -2.508 -0.024 1.00 0.00 O ATOM 90 CB ASP A 7 -11.353 -4.726 -0.829 1.00 0.00 C ATOM 91 CG ASP A 7 -10.808 -5.009 -2.224 1.00 0.00 C ATOM 92 OD1 ASP A 7 -9.592 -4.851 -2.449 1.00 0.00 O ATOM 93 OD2 ASP A 7 -11.588 -5.428 -3.107 1.00 0.00 O ATOM 0 H ASP A 7 -12.654 -2.706 -2.098 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.522 -3.180 0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.726 -5.231 -0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.352 -5.155 -0.744 1.00 0.00 H new ATOM 98 N GLU A 8 -10.127 -1.665 -1.893 1.00 0.00 N ATOM 99 CA GLU A 8 -8.958 -0.873 -2.300 1.00 0.00 C ATOM 100 C GLU A 8 -8.574 0.143 -1.208 1.00 0.00 C ATOM 101 O GLU A 8 -7.460 0.662 -1.158 1.00 0.00 O ATOM 102 CB GLU A 8 -9.260 -0.151 -3.633 1.00 0.00 C ATOM 103 CG GLU A 8 -10.066 1.159 -3.475 1.00 0.00 C ATOM 104 CD GLU A 8 -10.467 1.785 -4.814 1.00 0.00 C ATOM 105 OE1 GLU A 8 -9.645 2.505 -5.434 1.00 0.00 O ATOM 106 OE2 GLU A 8 -11.631 1.581 -5.234 1.00 0.00 O ATOM 0 H GLU A 8 -10.934 -1.547 -2.506 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.111 -1.544 -2.441 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.318 0.073 -4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.813 -0.829 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.965 0.957 -2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.473 1.877 -2.909 1.00 0.00 H new ATOM 113 N GLU A 9 -9.533 0.438 -0.327 1.00 0.00 N ATOM 114 CA GLU A 9 -9.450 1.366 0.783 1.00 0.00 C ATOM 115 C GLU A 9 -8.355 1.012 1.800 1.00 0.00 C ATOM 116 O GLU A 9 -8.007 1.862 2.624 1.00 0.00 O ATOM 117 CB GLU A 9 -10.835 1.438 1.449 1.00 0.00 C ATOM 118 CG GLU A 9 -11.204 2.886 1.789 1.00 0.00 C ATOM 119 CD GLU A 9 -12.461 3.005 2.656 1.00 0.00 C ATOM 120 OE1 GLU A 9 -13.216 2.018 2.820 1.00 0.00 O ATOM 121 OE2 GLU A 9 -12.652 4.087 3.257 1.00 0.00 O ATOM 0 H GLU A 9 -10.451 -0.002 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 9 -9.160 2.342 0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -11.586 1.014 0.782 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.838 0.835 2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.368 3.354 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.356 3.442 0.864 1.00 0.00 H new ATOM 128 N LYS A 10 -7.805 -0.207 1.777 1.00 0.00 N ATOM 129 CA LYS A 10 -6.752 -0.679 2.656 1.00 0.00 C ATOM 130 C LYS A 10 -5.879 -1.683 1.912 1.00 0.00 C ATOM 131 O LYS A 10 -6.394 -2.549 1.201 1.00 0.00 O ATOM 132 CB LYS A 10 -7.418 -1.267 3.893 1.00 0.00 C ATOM 133 CG LYS A 10 -8.192 -2.581 3.675 1.00 0.00 C ATOM 134 CD LYS A 10 -9.430 -2.638 4.568 1.00 0.00 C ATOM 135 CE LYS A 10 -10.489 -1.679 4.023 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.418 -1.224 5.073 1.00 0.00 N ATOM 0 H LYS A 10 -8.103 -0.918 1.110 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.090 0.127 2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.651 -1.440 4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.105 -0.525 4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.489 -2.664 2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.543 -3.430 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.824 -3.654 4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.168 -2.366 5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.999 -0.815 3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.052 -2.173 3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.119 -0.576 4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.906 -2.045 5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.886 -0.729 5.817 1.00 0.00 H new ATOM 150 N LEU A 11 -4.567 -1.592 2.105 1.00 0.00 N ATOM 151 CA LEU A 11 -3.601 -2.474 1.457 1.00 0.00 C ATOM 152 C LEU A 11 -3.850 -3.959 1.767 1.00 0.00 C ATOM 153 O LEU A 11 -4.410 -4.286 2.818 1.00 0.00 O ATOM 154 CB LEU A 11 -2.170 -2.036 1.840 1.00 0.00 C ATOM 155 CG LEU A 11 -1.626 -0.886 0.972 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.330 -1.357 -0.457 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.589 0.307 0.952 1.00 0.00 C ATOM 0 H LEU A 11 -4.141 -0.899 2.720 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.725 -2.380 0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.161 -1.727 2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.501 -2.893 1.755 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.690 -0.559 1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.948 -0.522 -1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.586 -2.153 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.246 -1.732 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.173 1.100 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.550 -0.008 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.730 0.678 1.967 1.00 0.00 H new ATOM 169 N PRO A 12 -3.423 -4.865 0.871 1.00 0.00 N ATOM 170 CA PRO A 12 -3.593 -6.302 1.023 1.00 0.00 C ATOM 171 C PRO A 12 -2.724 -6.885 2.140 1.00 0.00 C ATOM 172 O PRO A 12 -1.783 -6.241 2.613 1.00 0.00 O ATOM 173 CB PRO A 12 -3.219 -6.910 -0.329 1.00 0.00 C ATOM 174 CG PRO A 12 -2.289 -5.884 -0.943 1.00 0.00 C ATOM 175 CD PRO A 12 -2.767 -4.561 -0.386 1.00 0.00 C ATOM 0 HA PRO A 12 -4.619 -6.533 1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.727 -7.875 -0.211 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.099 -7.075 -0.951 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.251 -6.077 -0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.343 -5.900 -2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.931 -3.878 -0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.455 -4.074 -1.077 1.00 0.00 H new ATOM 183 N PRO A 13 -2.978 -8.147 2.517 1.00 0.00 N ATOM 184 CA PRO A 13 -2.243 -8.817 3.571 1.00 0.00 C ATOM 185 C PRO A 13 -0.761 -8.983 3.223 1.00 0.00 C ATOM 186 O PRO A 13 -0.384 -9.759 2.341 1.00 0.00 O ATOM 187 CB PRO A 13 -2.975 -10.141 3.785 1.00 0.00 C ATOM 188 CG PRO A 13 -3.684 -10.406 2.465 1.00 0.00 C ATOM 189 CD PRO A 13 -4.051 -9.000 2.015 1.00 0.00 C ATOM 0 HA PRO A 13 -2.222 -8.237 4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.279 -10.944 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.685 -10.073 4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.035 -10.908 1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.564 -11.036 2.594 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.126 -8.941 0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.017 -8.697 2.418 1.00 0.00 H new ATOM 197 N GLY A 14 0.077 -8.290 4.006 1.00 0.00 N ATOM 198 CA GLY A 14 1.529 -8.261 3.896 1.00 0.00 C ATOM 199 C GLY A 14 2.036 -6.882 3.500 1.00 0.00 C ATOM 200 O GLY A 14 3.134 -6.496 3.891 1.00 0.00 O ATOM 0 H GLY A 14 -0.264 -7.707 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.972 -8.552 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.853 -8.994 3.157 1.00 0.00 H new ATOM 204 N TRP A 15 1.234 -6.114 2.762 1.00 0.00 N ATOM 205 CA TRP A 15 1.635 -4.796 2.322 1.00 0.00 C ATOM 206 C TRP A 15 1.195 -3.729 3.320 1.00 0.00 C ATOM 207 O TRP A 15 0.188 -3.871 4.014 1.00 0.00 O ATOM 208 CB TRP A 15 1.038 -4.546 0.943 1.00 0.00 C ATOM 209 CG TRP A 15 1.615 -5.405 -0.141 1.00 0.00 C ATOM 210 CD1 TRP A 15 1.229 -6.649 -0.509 1.00 0.00 C ATOM 211 CD2 TRP A 15 2.715 -5.065 -1.027 1.00 0.00 C ATOM 212 NE1 TRP A 15 1.956 -7.053 -1.612 1.00 0.00 N ATOM 213 CE2 TRP A 15 2.895 -6.114 -1.972 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.552 -3.939 -1.139 1.00 0.00 C ATOM 215 CZ2 TRP A 15 3.856 -6.044 -2.990 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.508 -3.852 -2.163 1.00 0.00 C ATOM 217 CH2 TRP A 15 4.670 -4.903 -3.084 1.00 0.00 C ATOM 0 H TRP A 15 0.300 -6.392 2.460 1.00 0.00 H new ATOM 0 HA TRP A 15 2.722 -4.742 2.262 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.038 -4.713 0.990 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.187 -3.499 0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.469 -7.236 -0.016 1.00 0.00 H new ATOM 0 HE1 TRP A 15 1.814 -7.938 -2.099 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.457 -3.132 -0.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 3.969 -6.856 -3.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.125 -2.970 -2.245 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.417 -4.833 -3.860 1.00 0.00 H new ATOM 228 N GLU A 16 1.923 -2.616 3.318 1.00 0.00 N ATOM 229 CA GLU A 16 1.729 -1.444 4.155 1.00 0.00 C ATOM 230 C GLU A 16 2.016 -0.207 3.325 1.00 0.00 C ATOM 231 O GLU A 16 2.965 -0.194 2.547 1.00 0.00 O ATOM 232 CB GLU A 16 2.756 -1.458 5.299 1.00 0.00 C ATOM 233 CG GLU A 16 2.281 -2.245 6.525 1.00 0.00 C ATOM 234 CD GLU A 16 1.290 -1.405 7.352 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.183 -1.100 6.846 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.692 -0.897 8.426 1.00 0.00 O ATOM 0 H GLU A 16 2.717 -2.505 2.687 1.00 0.00 H new ATOM 0 HA GLU A 16 0.711 -1.444 4.544 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.689 -1.890 4.936 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.974 -0.432 5.596 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.805 -3.172 6.207 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.136 -2.521 7.142 1.00 0.00 H new ATOM 243 N LYS A 17 1.193 0.824 3.447 1.00 0.00 N ATOM 244 CA LYS A 17 1.364 2.085 2.749 1.00 0.00 C ATOM 245 C LYS A 17 2.246 2.950 3.636 1.00 0.00 C ATOM 246 O LYS A 17 1.875 3.315 4.750 1.00 0.00 O ATOM 247 CB LYS A 17 -0.007 2.675 2.471 1.00 0.00 C ATOM 248 CG LYS A 17 0.079 4.025 1.759 1.00 0.00 C ATOM 249 CD LYS A 17 -1.323 4.646 1.688 1.00 0.00 C ATOM 250 CE LYS A 17 -1.194 6.127 1.351 1.00 0.00 C ATOM 251 NZ LYS A 17 -2.434 6.872 1.630 1.00 0.00 N ATOM 0 H LYS A 17 0.369 0.804 4.048 1.00 0.00 H new ATOM 0 HA LYS A 17 1.850 1.987 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.583 1.980 1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.546 2.795 3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.758 4.689 2.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.484 3.896 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.921 4.139 0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.839 4.520 2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.376 6.559 1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.935 6.237 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.299 7.874 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.211 6.478 1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.668 6.790 2.640 1.00 0.00 H new ATOM 265 N ARG A 18 3.445 3.237 3.147 1.00 0.00 N ATOM 266 CA ARG A 18 4.455 4.021 3.837 1.00 0.00 C ATOM 267 C ARG A 18 4.731 5.295 3.043 1.00 0.00 C ATOM 268 O ARG A 18 4.083 5.578 2.033 1.00 0.00 O ATOM 269 CB ARG A 18 5.710 3.122 3.982 1.00 0.00 C ATOM 270 CG ARG A 18 5.530 1.828 4.814 1.00 0.00 C ATOM 271 CD ARG A 18 5.745 2.032 6.324 1.00 0.00 C ATOM 272 NE ARG A 18 4.948 1.089 7.135 1.00 0.00 N ATOM 273 CZ ARG A 18 5.330 0.170 8.038 1.00 0.00 C ATOM 274 NH1 ARG A 18 6.610 -0.059 8.298 1.00 0.00 N ATOM 275 NH2 ARG A 18 4.425 -0.519 8.717 1.00 0.00 N ATOM 0 H ARG A 18 3.749 2.918 2.227 1.00 0.00 H new ATOM 0 HA ARG A 18 4.130 4.334 4.829 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.050 2.844 2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.505 3.714 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.527 1.436 4.648 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.230 1.074 4.454 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.802 1.907 6.559 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.478 3.054 6.592 1.00 0.00 H new ATOM 0 HE ARG A 18 3.941 1.145 6.985 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.332 0.468 7.808 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.872 -0.763 8.988 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.432 -0.353 8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.722 -1.215 9.401 1.00 0.00 H new ATOM 289 N MET A 19 5.665 6.101 3.527 1.00 0.00 N ATOM 290 CA MET A 19 6.113 7.347 2.929 1.00 0.00 C ATOM 291 C MET A 19 7.630 7.414 3.094 1.00 0.00 C ATOM 292 O MET A 19 8.160 7.129 4.169 1.00 0.00 O ATOM 293 CB MET A 19 5.396 8.553 3.552 1.00 0.00 C ATOM 294 CG MET A 19 5.965 9.862 2.997 1.00 0.00 C ATOM 295 SD MET A 19 5.229 11.381 3.647 1.00 0.00 S ATOM 296 CE MET A 19 3.738 11.462 2.629 1.00 0.00 C ATOM 0 H MET A 19 6.157 5.890 4.395 1.00 0.00 H new ATOM 0 HA MET A 19 5.863 7.379 1.868 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.328 8.496 3.342 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.510 8.531 4.636 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.036 9.885 3.199 1.00 0.00 H new ATOM 0 HG3 MET A 19 5.845 9.858 1.914 1.00 0.00 H new ATOM 0 HE1 MET A 19 3.234 12.414 2.797 1.00 0.00 H new ATOM 0 HE2 MET A 19 4.010 11.376 1.577 1.00 0.00 H new ATOM 0 HE3 MET A 19 3.069 10.645 2.898 1.00 0.00 H new ATOM 306 N GLU A 20 8.335 7.762 2.024 1.00 0.00 N ATOM 307 CA GLU A 20 9.784 7.888 1.974 1.00 0.00 C ATOM 308 C GLU A 20 10.200 9.029 2.882 1.00 0.00 C ATOM 309 O GLU A 20 9.919 10.172 2.542 1.00 0.00 O ATOM 310 CB GLU A 20 10.263 8.197 0.546 1.00 0.00 C ATOM 311 CG GLU A 20 10.038 7.037 -0.429 1.00 0.00 C ATOM 312 CD GLU A 20 11.306 6.708 -1.217 1.00 0.00 C ATOM 313 OE1 GLU A 20 11.937 7.628 -1.780 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.759 5.546 -1.220 1.00 0.00 O ATOM 0 H GLU A 20 7.892 7.973 1.130 1.00 0.00 H new ATOM 0 HA GLU A 20 10.229 6.946 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.741 9.080 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.325 8.442 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.713 6.155 0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.236 7.293 -1.121 1.00 0.00 H new ATOM 321 N ARG A 21 10.860 8.777 4.012 1.00 0.00 N ATOM 322 CA ARG A 21 11.284 9.860 4.902 1.00 0.00 C ATOM 323 C ARG A 21 12.319 10.778 4.229 1.00 0.00 C ATOM 324 O ARG A 21 12.519 11.906 4.680 1.00 0.00 O ATOM 325 CB ARG A 21 11.796 9.251 6.220 1.00 0.00 C ATOM 326 CG ARG A 21 11.860 10.249 7.381 1.00 0.00 C ATOM 327 CD ARG A 21 10.469 10.680 7.872 1.00 0.00 C ATOM 328 NE ARG A 21 10.599 11.744 8.871 1.00 0.00 N ATOM 329 CZ ARG A 21 9.626 12.476 9.418 1.00 0.00 C ATOM 330 NH1 ARG A 21 8.368 12.063 9.427 1.00 0.00 N ATOM 331 NH2 ARG A 21 9.965 13.633 9.959 1.00 0.00 N ATOM 0 H ARG A 21 11.111 7.842 4.332 1.00 0.00 H new ATOM 0 HA ARG A 21 10.432 10.501 5.127 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.147 8.422 6.502 1.00 0.00 H new ATOM 0 HB3 ARG A 21 12.790 8.836 6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.410 9.802 8.209 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.419 11.130 7.066 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.870 11.030 7.032 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.946 9.827 8.303 1.00 0.00 H new ATOM 0 HE ARG A 21 11.547 11.950 9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.123 11.165 9.009 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.644 12.642 9.852 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.939 13.935 9.948 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.253 14.224 10.388 1.00 0.00 H new ATOM 345 N SER A 22 12.941 10.323 3.138 1.00 0.00 N ATOM 346 CA SER A 22 13.934 11.051 2.363 1.00 0.00 C ATOM 347 C SER A 22 13.346 12.362 1.834 1.00 0.00 C ATOM 348 O SER A 22 13.929 13.426 2.047 1.00 0.00 O ATOM 349 CB SER A 22 14.399 10.177 1.185 1.00 0.00 C ATOM 350 OG SER A 22 14.649 8.841 1.595 1.00 0.00 O ATOM 0 H SER A 22 12.754 9.395 2.759 1.00 0.00 H new ATOM 0 HA SER A 22 14.783 11.287 3.005 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.639 10.183 0.404 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.305 10.601 0.751 1.00 0.00 H new ATOM 0 HG SER A 22 14.941 8.311 0.824 1.00 0.00 H new ATOM 356 N SER A 23 12.177 12.302 1.185 1.00 0.00 N ATOM 357 CA SER A 23 11.528 13.478 0.611 1.00 0.00 C ATOM 358 C SER A 23 10.024 13.576 0.889 1.00 0.00 C ATOM 359 O SER A 23 9.455 14.662 0.771 1.00 0.00 O ATOM 360 CB SER A 23 11.836 13.505 -0.888 1.00 0.00 C ATOM 361 OG SER A 23 13.242 13.557 -1.097 1.00 0.00 O ATOM 0 H SER A 23 11.658 11.435 1.045 1.00 0.00 H new ATOM 0 HA SER A 23 11.937 14.360 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.422 12.619 -1.368 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.360 14.370 -1.350 1.00 0.00 H new ATOM 0 HG SER A 23 13.429 13.572 -2.059 1.00 0.00 H new ATOM 367 N GLY A 24 9.366 12.487 1.284 1.00 0.00 N ATOM 368 CA GLY A 24 7.946 12.466 1.595 1.00 0.00 C ATOM 369 C GLY A 24 7.121 11.962 0.420 1.00 0.00 C ATOM 370 O GLY A 24 6.138 12.609 0.054 1.00 0.00 O ATOM 0 H GLY A 24 9.818 11.580 1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.773 11.828 2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.618 13.469 1.867 1.00 0.00 H new ATOM 374 N ARG A 25 7.505 10.834 -0.194 1.00 0.00 N ATOM 375 CA ARG A 25 6.784 10.271 -1.332 1.00 0.00 C ATOM 376 C ARG A 25 6.127 8.993 -0.852 1.00 0.00 C ATOM 377 O ARG A 25 6.776 8.180 -0.204 1.00 0.00 O ATOM 378 CB ARG A 25 7.749 10.058 -2.503 1.00 0.00 C ATOM 379 CG ARG A 25 7.031 9.952 -3.856 1.00 0.00 C ATOM 380 CD ARG A 25 6.523 11.312 -4.359 1.00 0.00 C ATOM 381 NE ARG A 25 5.944 11.207 -5.706 1.00 0.00 N ATOM 382 CZ ARG A 25 5.536 12.215 -6.484 1.00 0.00 C ATOM 383 NH1 ARG A 25 5.416 13.452 -6.018 1.00 0.00 N ATOM 384 NH2 ARG A 25 5.212 11.981 -7.743 1.00 0.00 N ATOM 0 H ARG A 25 8.322 10.292 0.087 1.00 0.00 H new ATOM 0 HA ARG A 25 6.009 10.941 -1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.459 10.885 -2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.326 9.149 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.712 9.527 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.190 9.264 -3.765 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.773 11.699 -3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.346 12.027 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 25 5.843 10.266 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.637 13.653 -5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.102 14.201 -6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.274 11.034 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.900 12.747 -8.340 1.00 0.00 H new ATOM 398 N VAL A 26 4.831 8.859 -1.058 1.00 0.00 N ATOM 399 CA VAL A 26 4.051 7.709 -0.634 1.00 0.00 C ATOM 400 C VAL A 26 4.389 6.513 -1.513 1.00 0.00 C ATOM 401 O VAL A 26 4.653 6.680 -2.704 1.00 0.00 O ATOM 402 CB VAL A 26 2.561 8.067 -0.688 1.00 0.00 C ATOM 403 CG1 VAL A 26 1.724 6.927 -0.111 1.00 0.00 C ATOM 404 CG2 VAL A 26 2.283 9.338 0.134 1.00 0.00 C ATOM 0 H VAL A 26 4.275 9.566 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 26 4.293 7.437 0.393 1.00 0.00 H new ATOM 0 HB VAL A 26 2.293 8.237 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.668 7.193 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.894 6.020 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.012 6.753 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.221 9.578 0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.569 9.170 1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.862 10.168 -0.272 1.00 0.00 H new ATOM 414 N TYR A 27 4.392 5.318 -0.932 1.00 0.00 N ATOM 415 CA TYR A 27 4.691 4.066 -1.602 1.00 0.00 C ATOM 416 C TYR A 27 4.111 2.934 -0.748 1.00 0.00 C ATOM 417 O TYR A 27 3.508 3.185 0.301 1.00 0.00 O ATOM 418 CB TYR A 27 6.211 3.910 -1.814 1.00 0.00 C ATOM 419 CG TYR A 27 7.014 3.600 -0.566 1.00 0.00 C ATOM 420 CD1 TYR A 27 7.298 4.610 0.369 1.00 0.00 C ATOM 421 CD2 TYR A 27 7.492 2.297 -0.346 1.00 0.00 C ATOM 422 CE1 TYR A 27 8.022 4.309 1.533 1.00 0.00 C ATOM 423 CE2 TYR A 27 8.182 1.979 0.835 1.00 0.00 C ATOM 424 CZ TYR A 27 8.445 2.986 1.788 1.00 0.00 C ATOM 425 OH TYR A 27 9.126 2.687 2.928 1.00 0.00 O ATOM 0 H TYR A 27 4.177 5.195 0.057 1.00 0.00 H new ATOM 0 HA TYR A 27 4.240 4.040 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.380 3.115 -2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.596 4.830 -2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.958 5.620 0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.327 1.533 -1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.257 5.093 2.237 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.511 0.966 1.014 1.00 0.00 H new ATOM 0 HH TYR A 27 9.338 1.730 2.941 1.00 0.00 H new ATOM 435 N TYR A 28 4.288 1.692 -1.177 1.00 0.00 N ATOM 436 CA TYR A 28 3.816 0.498 -0.493 1.00 0.00 C ATOM 437 C TYR A 28 5.007 -0.396 -0.186 1.00 0.00 C ATOM 438 O TYR A 28 5.953 -0.445 -0.968 1.00 0.00 O ATOM 439 CB TYR A 28 2.791 -0.238 -1.352 1.00 0.00 C ATOM 440 CG TYR A 28 1.640 0.632 -1.816 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.789 1.238 -0.877 1.00 0.00 C ATOM 442 CD2 TYR A 28 1.423 0.845 -3.186 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.294 2.030 -1.295 1.00 0.00 C ATOM 444 CE2 TYR A 28 0.338 1.626 -3.613 1.00 0.00 C ATOM 445 CZ TYR A 28 -0.535 2.209 -2.676 1.00 0.00 C ATOM 446 OH TYR A 28 -1.586 2.961 -3.108 1.00 0.00 O ATOM 0 H TYR A 28 4.783 1.482 -2.044 1.00 0.00 H new ATOM 0 HA TYR A 28 3.326 0.778 0.440 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.294 -0.653 -2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.392 -1.079 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.969 1.094 0.178 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.092 0.407 -3.913 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.938 2.499 -0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.172 1.781 -4.669 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.597 2.975 -4.088 1.00 0.00 H new ATOM 456 N PHE A 29 4.956 -1.136 0.917 1.00 0.00 N ATOM 457 CA PHE A 29 6.023 -2.023 1.355 1.00 0.00 C ATOM 458 C PHE A 29 5.452 -3.339 1.844 1.00 0.00 C ATOM 459 O PHE A 29 4.552 -3.333 2.685 1.00 0.00 O ATOM 460 CB PHE A 29 6.833 -1.370 2.477 1.00 0.00 C ATOM 461 CG PHE A 29 8.079 -2.170 2.790 1.00 0.00 C ATOM 462 CD1 PHE A 29 8.021 -3.255 3.687 1.00 0.00 C ATOM 463 CD2 PHE A 29 9.276 -1.887 2.105 1.00 0.00 C ATOM 464 CE1 PHE A 29 9.165 -4.045 3.897 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.423 -2.658 2.340 1.00 0.00 C ATOM 466 CZ PHE A 29 10.367 -3.731 3.239 1.00 0.00 C ATOM 0 H PHE A 29 4.152 -1.134 1.544 1.00 0.00 H new ATOM 0 HA PHE A 29 6.678 -2.212 0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.112 -0.357 2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.217 -1.286 3.372 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.103 -3.479 4.210 1.00 0.00 H new ATOM 0 HD2 PHE A 29 9.311 -1.073 1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.120 -4.893 4.564 1.00 0.00 H new ATOM 0 HE2 PHE A 29 11.346 -2.426 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.252 -4.320 3.428 1.00 0.00 H new ATOM 476 N ASN A 30 5.949 -4.446 1.313 1.00 0.00 N ATOM 477 CA ASN A 30 5.525 -5.794 1.684 1.00 0.00 C ATOM 478 C ASN A 30 6.465 -6.396 2.727 1.00 0.00 C ATOM 479 O ASN A 30 7.592 -6.751 2.380 1.00 0.00 O ATOM 480 CB ASN A 30 5.463 -6.725 0.470 1.00 0.00 C ATOM 481 CG ASN A 30 4.684 -7.990 0.810 1.00 0.00 C ATOM 482 OD1 ASN A 30 4.528 -8.332 1.976 1.00 0.00 O ATOM 483 ND2 ASN A 30 4.191 -8.712 -0.175 1.00 0.00 N ATOM 0 H ASN A 30 6.674 -4.435 0.596 1.00 0.00 H new ATOM 0 HA ASN A 30 4.524 -5.702 2.105 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.988 -6.212 -0.366 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.472 -6.986 0.152 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.673 -9.566 0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.328 -8.417 -1.142 1.00 0.00 H new ATOM 490 N HIS A 31 6.055 -6.538 3.990 1.00 0.00 N ATOM 491 CA HIS A 31 6.927 -7.115 5.010 1.00 0.00 C ATOM 492 C HIS A 31 7.118 -8.623 4.848 1.00 0.00 C ATOM 493 O HIS A 31 8.055 -9.170 5.432 1.00 0.00 O ATOM 494 CB HIS A 31 6.379 -6.842 6.418 1.00 0.00 C ATOM 495 CG HIS A 31 5.160 -7.651 6.796 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.173 -8.948 7.258 1.00 0.00 N ATOM 497 CD2 HIS A 31 3.852 -7.251 6.726 1.00 0.00 C ATOM 498 CE1 HIS A 31 3.900 -9.332 7.415 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.053 -8.339 7.103 1.00 0.00 N ATOM 0 H HIS A 31 5.132 -6.263 4.327 1.00 0.00 H new ATOM 0 HA HIS A 31 7.895 -6.632 4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.168 -7.041 7.144 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.133 -5.783 6.497 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.500 -6.273 6.433 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.595 -10.313 7.749 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.034 -8.370 7.134 1.00 0.00 H new ATOM 507 N ILE A 32 6.249 -9.303 4.100 1.00 0.00 N ATOM 508 CA ILE A 32 6.320 -10.750 3.909 1.00 0.00 C ATOM 509 C ILE A 32 7.544 -11.131 3.098 1.00 0.00 C ATOM 510 O ILE A 32 8.206 -12.113 3.428 1.00 0.00 O ATOM 511 CB ILE A 32 5.018 -11.273 3.255 1.00 0.00 C ATOM 512 CG1 ILE A 32 3.880 -11.148 4.297 1.00 0.00 C ATOM 513 CG2 ILE A 32 5.159 -12.700 2.696 1.00 0.00 C ATOM 514 CD1 ILE A 32 2.539 -11.737 3.857 1.00 0.00 C ATOM 0 H ILE A 32 5.472 -8.862 3.607 1.00 0.00 H new ATOM 0 HA ILE A 32 6.418 -11.224 4.886 1.00 0.00 H new ATOM 0 HB ILE A 32 4.782 -10.666 2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.193 -11.642 5.217 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.737 -10.094 4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.214 -13.011 2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.941 -12.718 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.421 -13.383 3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.805 -11.603 4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.196 -11.228 2.956 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.659 -12.800 3.650 1.00 0.00 H new ATOM 526 N THR A 33 7.859 -10.351 2.071 1.00 0.00 N ATOM 527 CA THR A 33 8.988 -10.632 1.197 1.00 0.00 C ATOM 528 C THR A 33 9.976 -9.460 1.183 1.00 0.00 C ATOM 529 O THR A 33 10.946 -9.484 0.426 1.00 0.00 O ATOM 530 CB THR A 33 8.401 -11.115 -0.149 1.00 0.00 C ATOM 531 OG1 THR A 33 9.362 -11.688 -1.007 1.00 0.00 O ATOM 532 CG2 THR A 33 7.660 -10.029 -0.919 1.00 0.00 C ATOM 0 H THR A 33 7.340 -9.509 1.822 1.00 0.00 H new ATOM 0 HA THR A 33 9.629 -11.441 1.547 1.00 0.00 H new ATOM 0 HB THR A 33 7.688 -11.882 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.223 -11.236 -0.882 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.276 -10.442 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.830 -9.659 -0.318 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.343 -9.209 -1.139 1.00 0.00 H new ATOM 540 N ASN A 34 9.793 -8.467 2.068 1.00 0.00 N ATOM 541 CA ASN A 34 10.649 -7.282 2.182 1.00 0.00 C ATOM 542 C ASN A 34 10.708 -6.522 0.847 1.00 0.00 C ATOM 543 O ASN A 34 11.760 -6.016 0.450 1.00 0.00 O ATOM 544 CB ASN A 34 12.027 -7.703 2.727 1.00 0.00 C ATOM 545 CG ASN A 34 12.773 -6.571 3.415 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.706 -5.973 2.887 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.389 -6.255 4.639 1.00 0.00 N ATOM 0 H ASN A 34 9.025 -8.469 2.740 1.00 0.00 H new ATOM 0 HA ASN A 34 10.228 -6.574 2.896 1.00 0.00 H new ATOM 0 HB2 ASN A 34 11.896 -8.524 3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 34 12.634 -8.083 1.905 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.868 -5.512 5.148 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.613 -6.754 5.075 1.00 0.00 H new ATOM 554 N ALA A 35 9.597 -6.555 0.108 1.00 0.00 N ATOM 555 CA ALA A 35 9.426 -5.909 -1.186 1.00 0.00 C ATOM 556 C ALA A 35 8.751 -4.556 -0.997 1.00 0.00 C ATOM 557 O ALA A 35 8.382 -4.171 0.107 1.00 0.00 O ATOM 558 CB ALA A 35 8.593 -6.808 -2.114 1.00 0.00 C ATOM 0 H ALA A 35 8.761 -7.054 0.411 1.00 0.00 H new ATOM 0 HA ALA A 35 10.402 -5.751 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.469 -6.318 -3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.104 -7.761 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.614 -6.983 -1.668 1.00 0.00 H new ATOM 564 N SER A 36 8.551 -3.839 -2.093 1.00 0.00 N ATOM 565 CA SER A 36 7.920 -2.545 -2.149 1.00 0.00 C ATOM 566 C SER A 36 7.433 -2.247 -3.565 1.00 0.00 C ATOM 567 O SER A 36 7.859 -2.895 -4.524 1.00 0.00 O ATOM 568 CB SER A 36 8.936 -1.507 -1.672 1.00 0.00 C ATOM 569 OG SER A 36 9.940 -1.204 -2.617 1.00 0.00 O ATOM 0 H SER A 36 8.843 -4.170 -3.013 1.00 0.00 H new ATOM 0 HA SER A 36 7.042 -2.518 -1.503 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.407 -0.590 -1.413 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.409 -1.870 -0.760 1.00 0.00 H new ATOM 0 HG SER A 36 10.550 -0.534 -2.243 1.00 0.00 H new ATOM 575 N GLN A 37 6.492 -1.313 -3.702 1.00 0.00 N ATOM 576 CA GLN A 37 5.977 -0.891 -4.994 1.00 0.00 C ATOM 577 C GLN A 37 5.216 0.417 -4.801 1.00 0.00 C ATOM 578 O GLN A 37 4.858 0.774 -3.683 1.00 0.00 O ATOM 579 CB GLN A 37 5.073 -1.959 -5.649 1.00 0.00 C ATOM 580 CG GLN A 37 5.556 -2.391 -7.044 1.00 0.00 C ATOM 581 CD GLN A 37 5.297 -1.322 -8.104 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.001 -0.319 -8.200 1.00 0.00 O ATOM 583 NE2 GLN A 37 4.252 -1.453 -8.898 1.00 0.00 N ATOM 0 H GLN A 37 6.066 -0.828 -2.912 1.00 0.00 H new ATOM 0 HA GLN A 37 6.816 -0.748 -5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.028 -2.834 -5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.059 -1.568 -5.728 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.623 -2.610 -7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.052 -3.314 -7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.659 -2.280 -8.829 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.036 -0.727 -9.581 1.00 0.00 H new ATOM 592 N TRP A 38 4.904 1.125 -5.879 1.00 0.00 N ATOM 593 CA TRP A 38 4.177 2.390 -5.812 1.00 0.00 C ATOM 594 C TRP A 38 2.725 2.244 -6.245 1.00 0.00 C ATOM 595 O TRP A 38 1.907 3.099 -5.900 1.00 0.00 O ATOM 596 CB TRP A 38 4.886 3.431 -6.667 1.00 0.00 C ATOM 597 CG TRP A 38 6.357 3.527 -6.420 1.00 0.00 C ATOM 598 CD1 TRP A 38 7.273 2.655 -6.886 1.00 0.00 C ATOM 599 CD2 TRP A 38 7.101 4.497 -5.631 1.00 0.00 C ATOM 600 NE1 TRP A 38 8.528 3.022 -6.456 1.00 0.00 N ATOM 601 CE2 TRP A 38 8.484 4.157 -5.676 1.00 0.00 C ATOM 602 CE3 TRP A 38 6.742 5.628 -4.878 1.00 0.00 C ATOM 603 CZ2 TRP A 38 9.463 4.934 -5.039 1.00 0.00 C ATOM 604 CZ3 TRP A 38 7.712 6.399 -4.212 1.00 0.00 C ATOM 605 CH2 TRP A 38 9.074 6.065 -4.302 1.00 0.00 C ATOM 0 H TRP A 38 5.148 0.839 -6.827 1.00 0.00 H new ATOM 0 HA TRP A 38 4.166 2.715 -4.771 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.720 3.196 -7.718 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.434 4.405 -6.483 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.055 1.797 -7.504 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.384 2.517 -6.686 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.702 5.911 -4.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.506 4.665 -5.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.408 7.254 -3.627 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.817 6.674 -3.808 1.00 0.00 H new ATOM 616 N GLU A 39 2.418 1.186 -6.993 1.00 0.00 N ATOM 617 CA GLU A 39 1.085 0.862 -7.507 1.00 0.00 C ATOM 618 C GLU A 39 0.392 -0.095 -6.538 1.00 0.00 C ATOM 619 O GLU A 39 1.083 -0.845 -5.851 1.00 0.00 O ATOM 620 CB GLU A 39 1.208 0.199 -8.882 1.00 0.00 C ATOM 621 CG GLU A 39 1.995 1.047 -9.889 1.00 0.00 C ATOM 622 CD GLU A 39 2.442 0.212 -11.079 1.00 0.00 C ATOM 623 OE1 GLU A 39 1.589 -0.306 -11.837 1.00 0.00 O ATOM 624 OE2 GLU A 39 3.671 0.051 -11.252 1.00 0.00 O ATOM 0 H GLU A 39 3.120 0.500 -7.270 1.00 0.00 H new ATOM 0 HA GLU A 39 0.499 1.776 -7.602 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.697 -0.769 -8.770 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.210 0.008 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.376 1.875 -10.234 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.866 1.483 -9.399 1.00 0.00 H new ATOM 631 N ARG A 40 -0.947 -0.082 -6.484 1.00 0.00 N ATOM 632 CA ARG A 40 -1.744 -0.928 -5.591 1.00 0.00 C ATOM 633 C ARG A 40 -1.474 -2.426 -5.787 1.00 0.00 C ATOM 634 O ARG A 40 -1.898 -2.974 -6.812 1.00 0.00 O ATOM 635 CB ARG A 40 -3.238 -0.647 -5.798 1.00 0.00 C ATOM 636 CG ARG A 40 -3.711 0.562 -4.980 1.00 0.00 C ATOM 637 CD ARG A 40 -5.114 0.998 -5.412 1.00 0.00 C ATOM 638 NE ARG A 40 -5.101 1.475 -6.805 1.00 0.00 N ATOM 639 CZ ARG A 40 -5.010 2.746 -7.204 1.00 0.00 C ATOM 640 NH1 ARG A 40 -5.272 3.753 -6.381 1.00 0.00 N ATOM 641 NH2 ARG A 40 -4.623 2.986 -8.449 1.00 0.00 N ATOM 0 H ARG A 40 -1.515 0.529 -7.071 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.447 -0.676 -4.573 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.431 -0.468 -6.856 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.816 -1.526 -5.514 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.714 0.310 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.013 1.389 -5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.807 0.162 -5.314 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.474 1.789 -4.754 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.168 0.766 -7.535 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.551 3.565 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.195 4.715 -6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.404 2.210 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.544 3.947 -8.782 1.00 0.00 H new ATOM 655 N PRO A 41 -0.814 -3.103 -4.832 1.00 0.00 N ATOM 656 CA PRO A 41 -0.527 -4.529 -4.912 1.00 0.00 C ATOM 657 C PRO A 41 -1.795 -5.331 -4.605 1.00 0.00 C ATOM 658 O PRO A 41 -2.851 -4.760 -4.309 1.00 0.00 O ATOM 659 CB PRO A 41 0.534 -4.772 -3.836 1.00 0.00 C ATOM 660 CG PRO A 41 0.192 -3.729 -2.775 1.00 0.00 C ATOM 661 CD PRO A 41 -0.288 -2.547 -3.595 1.00 0.00 C ATOM 0 HA PRO A 41 -0.185 -4.835 -5.901 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.480 -5.785 -3.438 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.543 -4.636 -4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.580 -4.086 -2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.060 -3.472 -2.168 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.056 -1.988 -3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.529 -1.854 -3.795 1.00 0.00 H new ATOM 669 N SER A 42 -1.686 -6.661 -4.628 1.00 0.00 N ATOM 670 CA SER A 42 -2.789 -7.554 -4.332 1.00 0.00 C ATOM 671 C SER A 42 -2.257 -8.911 -3.842 1.00 0.00 C ATOM 672 O SER A 42 -2.324 -9.920 -4.555 1.00 0.00 O ATOM 673 CB SER A 42 -3.725 -7.619 -5.546 1.00 0.00 C ATOM 674 OG SER A 42 -5.071 -7.768 -5.133 1.00 0.00 O ATOM 0 H SER A 42 -0.818 -7.145 -4.856 1.00 0.00 H new ATOM 0 HA SER A 42 -3.394 -7.178 -3.507 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.620 -6.712 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.441 -8.454 -6.186 1.00 0.00 H new ATOM 0 HG SER A 42 -5.653 -7.806 -5.921 1.00 0.00 H new ATOM 680 N GLY A 43 -1.797 -8.932 -2.586 1.00 0.00 N ATOM 681 CA GLY A 43 -1.252 -10.095 -1.889 1.00 0.00 C ATOM 682 C GLY A 43 0.232 -10.263 -2.168 1.00 0.00 C ATOM 683 O GLY A 43 0.794 -11.291 -1.732 1.00 0.00 O ATOM 0 H GLY A 43 -1.796 -8.096 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.412 -9.986 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.786 -10.992 -2.202 1.00 0.00 H new TER 687 GLY A 43