USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 215 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 152 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 169 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 173 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 181 GLN : amide:sc=-0.00672 X(o=-0.0067,f=-0.49) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 4.189 8.981 1.730 1.00 0.00 N ATOM 2 CA GLY A 149 4.987 7.819 1.330 1.00 0.00 C ATOM 3 C GLY A 149 4.259 6.547 1.661 1.00 0.00 C ATOM 4 O GLY A 149 4.054 6.253 2.827 1.00 0.00 O ATOM 0 HA2 GLY A 149 5.192 7.861 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 149 5.950 7.838 1.840 1.00 0.00 H new ATOM 10 N PRO A 150 3.884 5.734 0.663 1.00 0.00 N ATOM 11 CA PRO A 150 3.062 4.549 0.888 1.00 0.00 C ATOM 12 C PRO A 150 3.843 3.331 1.406 1.00 0.00 C ATOM 13 O PRO A 150 3.558 2.202 1.027 1.00 0.00 O ATOM 14 CB PRO A 150 2.465 4.277 -0.489 1.00 0.00 C ATOM 15 CG PRO A 150 3.483 4.782 -1.459 1.00 0.00 C ATOM 16 CD PRO A 150 4.224 5.904 -0.771 1.00 0.00 C ATOM 0 HA PRO A 150 2.323 4.722 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 150 2.276 3.213 -0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 150 1.512 4.791 -0.614 1.00 0.00 H new ATOM 0 HG2 PRO A 150 4.169 3.986 -1.748 1.00 0.00 H new ATOM 0 HG3 PRO A 150 3.004 5.137 -2.371 1.00 0.00 H new ATOM 0 HD2 PRO A 150 5.299 5.833 -0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 150 3.907 6.878 -1.143 1.00 0.00 H new ATOM 24 N GLY A 151 4.764 3.556 2.326 1.00 0.00 N ATOM 25 CA GLY A 151 5.533 2.465 2.897 1.00 0.00 C ATOM 26 C GLY A 151 4.670 1.576 3.765 1.00 0.00 C ATOM 27 O GLY A 151 4.759 0.358 3.703 1.00 0.00 O ATOM 0 H GLY A 151 4.997 4.479 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 151 5.978 1.873 2.097 1.00 0.00 H new ATOM 0 HA3 GLY A 151 6.354 2.868 3.490 1.00 0.00 H new ATOM 31 N SER A 152 3.840 2.189 4.569 1.00 0.00 N ATOM 32 CA SER A 152 2.934 1.471 5.426 1.00 0.00 C ATOM 33 C SER A 152 1.491 1.637 4.948 1.00 0.00 C ATOM 34 O SER A 152 0.542 1.095 5.536 1.00 0.00 O ATOM 35 CB SER A 152 3.110 2.006 6.833 1.00 0.00 C ATOM 36 OG SER A 152 3.092 3.435 6.812 1.00 0.00 O ATOM 0 H SER A 152 3.774 3.204 4.648 1.00 0.00 H new ATOM 0 HA SER A 152 3.154 0.404 5.403 1.00 0.00 H new ATOM 0 HB2 SER A 152 2.314 1.632 7.477 1.00 0.00 H new ATOM 0 HB3 SER A 152 4.051 1.651 7.252 1.00 0.00 H new ATOM 0 HG SER A 152 3.204 3.777 7.723 1.00 0.00 H new ATOM 42 N GLU A 153 1.329 2.382 3.873 1.00 0.00 N ATOM 43 CA GLU A 153 0.007 2.680 3.358 1.00 0.00 C ATOM 44 C GLU A 153 -0.304 1.835 2.143 1.00 0.00 C ATOM 45 O GLU A 153 -1.433 1.816 1.667 1.00 0.00 O ATOM 46 CB GLU A 153 -0.103 4.157 3.005 1.00 0.00 C ATOM 47 CG GLU A 153 0.241 5.071 4.163 1.00 0.00 C ATOM 48 CD GLU A 153 0.181 6.524 3.806 1.00 0.00 C ATOM 49 OE1 GLU A 153 -0.924 7.083 3.715 1.00 0.00 O ATOM 50 OE2 GLU A 153 1.232 7.148 3.635 1.00 0.00 O ATOM 0 H GLU A 153 2.095 2.792 3.339 1.00 0.00 H new ATOM 0 HA GLU A 153 -0.719 2.444 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 153 0.560 4.375 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -1.118 4.370 2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -0.446 4.877 4.987 1.00 0.00 H new ATOM 0 HG3 GLU A 153 1.243 4.832 4.521 1.00 0.00 H new ATOM 57 N ASP A 154 0.684 1.091 1.689 1.00 0.00 N ATOM 58 CA ASP A 154 0.558 0.303 0.459 1.00 0.00 C ATOM 59 C ASP A 154 -0.476 -0.800 0.614 1.00 0.00 C ATOM 60 O ASP A 154 -1.361 -0.954 -0.210 1.00 0.00 O ATOM 61 CB ASP A 154 1.905 -0.293 0.064 1.00 0.00 C ATOM 62 CG ASP A 154 1.856 -1.038 -1.242 1.00 0.00 C ATOM 63 OD1 ASP A 154 1.561 -2.249 -1.240 1.00 0.00 O ATOM 64 OD2 ASP A 154 2.141 -0.432 -2.301 1.00 0.00 O ATOM 0 H ASP A 154 1.591 1.009 2.149 1.00 0.00 H new ATOM 0 HA ASP A 154 0.223 0.974 -0.332 1.00 0.00 H new ATOM 0 HB2 ASP A 154 2.643 0.506 -0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 154 2.242 -0.969 0.850 1.00 0.00 H new ATOM 69 N ASP A 155 -0.391 -1.525 1.703 1.00 0.00 N ATOM 70 CA ASP A 155 -1.335 -2.619 1.975 1.00 0.00 C ATOM 71 C ASP A 155 -2.520 -2.086 2.753 1.00 0.00 C ATOM 72 O ASP A 155 -3.422 -2.831 3.144 1.00 0.00 O ATOM 73 CB ASP A 155 -0.676 -3.756 2.787 1.00 0.00 C ATOM 74 CG ASP A 155 0.508 -4.407 2.106 1.00 0.00 C ATOM 75 OD1 ASP A 155 0.311 -5.239 1.176 1.00 0.00 O ATOM 76 OD2 ASP A 155 1.676 -4.112 2.498 1.00 0.00 O ATOM 0 H ASP A 155 0.317 -1.389 2.425 1.00 0.00 H new ATOM 0 HA ASP A 155 -1.656 -3.023 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -0.353 -3.358 3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -1.426 -4.520 2.994 1.00 0.00 H new ATOM 81 N ASP A 156 -2.519 -0.794 2.958 1.00 0.00 N ATOM 82 CA ASP A 156 -3.537 -0.122 3.751 1.00 0.00 C ATOM 83 C ASP A 156 -4.621 0.424 2.854 1.00 0.00 C ATOM 84 O ASP A 156 -5.808 0.154 3.044 1.00 0.00 O ATOM 85 CB ASP A 156 -2.893 1.018 4.543 1.00 0.00 C ATOM 86 CG ASP A 156 -3.833 1.738 5.481 1.00 0.00 C ATOM 87 OD1 ASP A 156 -4.587 2.616 5.040 1.00 0.00 O ATOM 88 OD2 ASP A 156 -3.770 1.488 6.696 1.00 0.00 O ATOM 0 H ASP A 156 -1.809 -0.166 2.580 1.00 0.00 H new ATOM 0 HA ASP A 156 -3.984 -0.838 4.441 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -2.060 0.617 5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -2.476 1.741 3.842 1.00 0.00 H new ATOM 93 N ILE A 157 -4.199 1.175 1.884 1.00 0.00 N ATOM 94 CA ILE A 157 -5.091 1.825 0.952 1.00 0.00 C ATOM 95 C ILE A 157 -5.569 0.838 -0.098 1.00 0.00 C ATOM 96 O ILE A 157 -4.798 0.397 -0.959 1.00 0.00 O ATOM 97 CB ILE A 157 -4.406 3.037 0.240 1.00 0.00 C ATOM 98 CG1 ILE A 157 -3.847 4.046 1.261 1.00 0.00 C ATOM 99 CG2 ILE A 157 -5.375 3.730 -0.726 1.00 0.00 C ATOM 100 CD1 ILE A 157 -4.884 4.675 2.165 1.00 0.00 C ATOM 0 H ILE A 157 -3.212 1.361 1.708 1.00 0.00 H new ATOM 0 HA ILE A 157 -5.939 2.197 1.527 1.00 0.00 H new ATOM 0 HB ILE A 157 -3.569 2.644 -0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -3.104 3.542 1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -3.328 4.838 0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -4.872 4.569 -1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -5.702 3.020 -1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -6.241 4.095 -0.173 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -4.397 5.370 2.849 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -5.615 5.212 1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -5.388 3.896 2.737 1.00 0.00 H new ATOM 112 N ASP A 158 -6.803 0.466 0.004 1.00 0.00 N ATOM 113 CA ASP A 158 -7.440 -0.392 -0.963 1.00 0.00 C ATOM 114 C ASP A 158 -8.605 0.351 -1.559 1.00 0.00 C ATOM 115 O ASP A 158 -9.568 0.688 -0.869 1.00 0.00 O ATOM 116 CB ASP A 158 -7.857 -1.721 -0.334 1.00 0.00 C ATOM 117 CG ASP A 158 -8.808 -2.531 -1.187 1.00 0.00 C ATOM 118 OD1 ASP A 158 -8.557 -2.707 -2.407 1.00 0.00 O ATOM 119 OD2 ASP A 158 -9.839 -2.991 -0.632 1.00 0.00 O ATOM 0 H ASP A 158 -7.413 0.750 0.770 1.00 0.00 H new ATOM 0 HA ASP A 158 -6.739 -0.646 -1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -6.964 -2.315 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -8.327 -1.524 0.630 1.00 0.00 H new ATOM 124 N LEU A 159 -8.480 0.658 -2.819 1.00 0.00 N ATOM 125 CA LEU A 159 -9.432 1.488 -3.502 1.00 0.00 C ATOM 126 C LEU A 159 -10.229 0.749 -4.575 1.00 0.00 C ATOM 127 O LEU A 159 -11.428 0.963 -4.713 1.00 0.00 O ATOM 128 CB LEU A 159 -8.775 2.781 -4.076 1.00 0.00 C ATOM 129 CG LEU A 159 -7.628 2.644 -5.123 1.00 0.00 C ATOM 130 CD1 LEU A 159 -7.343 3.995 -5.737 1.00 0.00 C ATOM 131 CD2 LEU A 159 -6.334 2.121 -4.500 1.00 0.00 C ATOM 0 H LEU A 159 -7.709 0.337 -3.405 1.00 0.00 H new ATOM 0 HA LEU A 159 -10.152 1.786 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -9.566 3.378 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -8.386 3.354 -3.234 1.00 0.00 H new ATOM 0 HG LEU A 159 -7.963 1.929 -5.875 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -6.541 3.900 -6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -8.241 4.368 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -7.041 4.693 -4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -5.566 2.043 -5.269 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -6.001 2.808 -3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -6.512 1.138 -4.064 1.00 0.00 H new ATOM 143 N PHE A 160 -9.584 -0.121 -5.325 1.00 0.00 N ATOM 144 CA PHE A 160 -10.266 -0.802 -6.420 1.00 0.00 C ATOM 145 C PHE A 160 -10.491 -2.270 -6.135 1.00 0.00 C ATOM 146 O PHE A 160 -10.766 -3.065 -7.046 1.00 0.00 O ATOM 147 CB PHE A 160 -9.547 -0.597 -7.757 1.00 0.00 C ATOM 148 CG PHE A 160 -9.558 0.832 -8.228 1.00 0.00 C ATOM 149 CD1 PHE A 160 -10.758 1.515 -8.378 1.00 0.00 C ATOM 150 CD2 PHE A 160 -8.379 1.495 -8.511 1.00 0.00 C ATOM 151 CE1 PHE A 160 -10.778 2.827 -8.797 1.00 0.00 C ATOM 152 CE2 PHE A 160 -8.394 2.811 -8.932 1.00 0.00 C ATOM 153 CZ PHE A 160 -9.597 3.476 -9.076 1.00 0.00 C ATOM 0 H PHE A 160 -8.603 -0.374 -5.204 1.00 0.00 H new ATOM 0 HA PHE A 160 -11.250 -0.340 -6.503 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -8.514 -0.932 -7.661 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -10.017 -1.225 -8.514 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -11.688 1.010 -8.163 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -7.436 0.979 -8.402 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -11.719 3.346 -8.906 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -7.466 3.320 -9.148 1.00 0.00 H new ATOM 0 HZ PHE A 160 -9.610 4.504 -9.407 1.00 0.00 H new ATOM 237 N GLU A 167 -10.460 -10.930 -4.123 1.00 0.00 N ATOM 238 CA GLU A 167 -9.184 -10.616 -4.743 1.00 0.00 C ATOM 239 C GLU A 167 -8.011 -11.186 -3.932 1.00 0.00 C ATOM 240 O GLU A 167 -6.848 -10.814 -4.124 1.00 0.00 O ATOM 241 CB GLU A 167 -9.083 -9.129 -4.929 1.00 0.00 C ATOM 242 CG GLU A 167 -7.924 -8.667 -5.785 1.00 0.00 C ATOM 243 CD GLU A 167 -8.097 -7.263 -6.257 1.00 0.00 C ATOM 244 OE1 GLU A 167 -8.431 -6.381 -5.441 1.00 0.00 O ATOM 245 OE2 GLU A 167 -7.921 -7.020 -7.472 1.00 0.00 O ATOM 0 HA GLU A 167 -9.128 -11.091 -5.723 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.010 -8.770 -5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -9.000 -8.660 -3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -6.999 -8.745 -5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.824 -9.328 -6.646 1.00 0.00 H new ATOM 252 N ASP A 168 -8.336 -12.111 -3.059 1.00 0.00 N ATOM 253 CA ASP A 168 -7.368 -12.859 -2.226 1.00 0.00 C ATOM 254 C ASP A 168 -6.225 -13.397 -3.082 1.00 0.00 C ATOM 255 O ASP A 168 -5.071 -13.449 -2.648 1.00 0.00 O ATOM 256 CB ASP A 168 -8.086 -14.005 -1.517 1.00 0.00 C ATOM 257 CG ASP A 168 -7.178 -14.877 -0.698 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.790 -14.484 0.409 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.857 -16.005 -1.142 1.00 0.00 O ATOM 0 H ASP A 168 -9.303 -12.386 -2.889 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.945 -12.185 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.858 -13.591 -0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.591 -14.621 -2.261 1.00 0.00 H new ATOM 264 N LYS A 169 -6.571 -13.746 -4.326 1.00 0.00 N ATOM 265 CA LYS A 169 -5.611 -14.155 -5.336 1.00 0.00 C ATOM 266 C LYS A 169 -4.468 -13.125 -5.459 1.00 0.00 C ATOM 267 O LYS A 169 -3.321 -13.454 -5.237 1.00 0.00 O ATOM 268 CB LYS A 169 -6.301 -14.345 -6.711 1.00 0.00 C ATOM 269 CG LYS A 169 -7.258 -13.201 -7.096 1.00 0.00 C ATOM 270 CD LYS A 169 -7.495 -13.074 -8.583 1.00 0.00 C ATOM 271 CE LYS A 169 -6.200 -12.801 -9.367 1.00 0.00 C ATOM 272 NZ LYS A 169 -6.447 -12.628 -10.815 1.00 0.00 N ATOM 0 H LYS A 169 -7.537 -13.750 -4.655 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.189 -15.110 -5.023 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.535 -14.438 -7.481 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.858 -15.282 -6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.215 -13.358 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -6.854 -12.261 -6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -7.953 -13.991 -8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.204 -12.266 -8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -5.721 -11.905 -8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.505 -13.627 -9.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -5.546 -12.446 -11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -6.880 -13.492 -11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.089 -11.824 -10.964 1.00 0.00 H new ATOM 286 N GLU A 170 -4.806 -11.862 -5.719 1.00 0.00 N ATOM 287 CA GLU A 170 -3.811 -10.847 -5.917 1.00 0.00 C ATOM 288 C GLU A 170 -3.270 -10.330 -4.650 1.00 0.00 C ATOM 289 O GLU A 170 -2.159 -9.839 -4.633 1.00 0.00 O ATOM 290 CB GLU A 170 -4.267 -9.737 -6.824 1.00 0.00 C ATOM 291 CG GLU A 170 -3.811 -9.941 -8.244 1.00 0.00 C ATOM 292 CD GLU A 170 -4.431 -8.975 -9.205 1.00 0.00 C ATOM 293 OE1 GLU A 170 -3.876 -7.895 -9.401 1.00 0.00 O ATOM 294 OE2 GLU A 170 -5.483 -9.285 -9.789 1.00 0.00 O ATOM 0 H GLU A 170 -5.768 -11.532 -5.794 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.991 -11.345 -6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.355 -9.673 -6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.883 -8.786 -6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.726 -9.843 -8.289 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -4.052 -10.958 -8.554 1.00 0.00 H new ATOM 301 N ALA A 171 -4.035 -10.445 -3.586 1.00 0.00 N ATOM 302 CA ALA A 171 -3.547 -10.071 -2.285 1.00 0.00 C ATOM 303 C ALA A 171 -2.269 -10.855 -2.006 1.00 0.00 C ATOM 304 O ALA A 171 -1.252 -10.282 -1.688 1.00 0.00 O ATOM 305 CB ALA A 171 -4.602 -10.337 -1.220 1.00 0.00 C ATOM 0 H ALA A 171 -4.993 -10.794 -3.600 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.329 -9.003 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -4.214 -10.048 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.497 -9.756 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.851 -11.398 -1.212 1.00 0.00 H new ATOM 311 N ALA A 172 -2.327 -12.154 -2.254 1.00 0.00 N ATOM 312 CA ALA A 172 -1.205 -13.038 -2.072 1.00 0.00 C ATOM 313 C ALA A 172 -0.196 -12.935 -3.233 1.00 0.00 C ATOM 314 O ALA A 172 1.015 -12.931 -3.001 1.00 0.00 O ATOM 315 CB ALA A 172 -1.700 -14.462 -1.914 1.00 0.00 C ATOM 0 H ALA A 172 -3.168 -12.622 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.678 -12.736 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.849 -15.130 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.355 -14.525 -1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.252 -14.757 -2.807 1.00 0.00 H new ATOM 321 N GLN A 173 -0.693 -12.862 -4.471 1.00 0.00 N ATOM 322 CA GLN A 173 0.164 -12.771 -5.658 1.00 0.00 C ATOM 323 C GLN A 173 1.007 -11.514 -5.712 1.00 0.00 C ATOM 324 O GLN A 173 2.232 -11.610 -5.751 1.00 0.00 O ATOM 325 CB GLN A 173 -0.634 -12.924 -6.919 1.00 0.00 C ATOM 326 CG GLN A 173 -1.082 -14.341 -7.137 1.00 0.00 C ATOM 327 CD GLN A 173 -1.859 -14.529 -8.393 1.00 0.00 C ATOM 328 OE1 GLN A 173 -2.561 -13.630 -8.858 1.00 0.00 O ATOM 329 NE2 GLN A 173 -1.731 -15.679 -8.965 1.00 0.00 N ATOM 0 H GLN A 173 -1.692 -12.864 -4.679 1.00 0.00 H new ATOM 0 HA GLN A 173 0.863 -13.603 -5.574 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.506 -12.271 -6.877 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -0.034 -12.599 -7.769 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -0.208 -14.991 -7.159 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.692 -14.656 -6.290 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -1.139 -16.395 -8.544 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -2.222 -15.872 -9.838 1.00 0.00 H new ATOM 338 N LEU A 174 0.360 -10.340 -5.712 1.00 0.00 N ATOM 339 CA LEU A 174 1.077 -9.047 -5.713 1.00 0.00 C ATOM 340 C LEU A 174 2.052 -9.013 -4.582 1.00 0.00 C ATOM 341 O LEU A 174 3.208 -8.636 -4.755 1.00 0.00 O ATOM 342 CB LEU A 174 0.102 -7.897 -5.528 1.00 0.00 C ATOM 343 CG LEU A 174 -0.917 -7.722 -6.625 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.995 -6.746 -6.176 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.251 -7.201 -7.880 1.00 0.00 C ATOM 0 H LEU A 174 -0.656 -10.254 -5.711 1.00 0.00 H new ATOM 0 HA LEU A 174 1.592 -8.944 -6.668 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.427 -8.041 -4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.672 -6.973 -5.436 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.371 -8.689 -6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.729 -6.623 -6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.488 -7.134 -5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.541 -5.781 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -0.998 -7.079 -8.664 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.216 -6.239 -7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.509 -7.910 -8.210 1.00 0.00 H new ATOM 357 N ARG A 175 1.571 -9.430 -3.434 1.00 0.00 N ATOM 358 CA ARG A 175 2.366 -9.509 -2.228 1.00 0.00 C ATOM 359 C ARG A 175 3.665 -10.291 -2.452 1.00 0.00 C ATOM 360 O ARG A 175 4.758 -9.724 -2.320 1.00 0.00 O ATOM 361 CB ARG A 175 1.540 -10.169 -1.149 1.00 0.00 C ATOM 362 CG ARG A 175 2.228 -10.432 0.157 1.00 0.00 C ATOM 363 CD ARG A 175 1.320 -11.253 1.032 1.00 0.00 C ATOM 364 NE ARG A 175 1.907 -11.536 2.340 1.00 0.00 N ATOM 365 CZ ARG A 175 1.536 -12.533 3.147 1.00 0.00 C ATOM 366 NH1 ARG A 175 0.566 -13.369 2.782 1.00 0.00 N ATOM 367 NH2 ARG A 175 2.146 -12.696 4.311 1.00 0.00 N ATOM 0 H ARG A 175 0.604 -9.728 -3.309 1.00 0.00 H new ATOM 0 HA ARG A 175 2.647 -8.500 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.669 -9.542 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.170 -11.118 -1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.167 -10.960 -0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.475 -9.491 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.376 -10.724 1.168 1.00 0.00 H new ATOM 0 HD3 ARG A 175 1.090 -12.193 0.530 1.00 0.00 H new ATOM 0 HE ARG A 175 2.658 -10.925 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 175 0.102 -13.250 1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 175 0.287 -14.129 3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 175 2.895 -12.062 4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 175 1.866 -13.456 4.931 1.00 0.00 H new ATOM 381 N GLU A 176 3.541 -11.556 -2.859 1.00 0.00 N ATOM 382 CA GLU A 176 4.691 -12.438 -2.970 1.00 0.00 C ATOM 383 C GLU A 176 5.682 -11.949 -4.013 1.00 0.00 C ATOM 384 O GLU A 176 6.890 -11.993 -3.797 1.00 0.00 O ATOM 385 CB GLU A 176 4.248 -13.911 -3.188 1.00 0.00 C ATOM 386 CG GLU A 176 3.782 -14.329 -4.602 1.00 0.00 C ATOM 387 CD GLU A 176 4.929 -14.778 -5.497 1.00 0.00 C ATOM 388 OE1 GLU A 176 5.957 -15.217 -4.978 1.00 0.00 O ATOM 389 OE2 GLU A 176 4.819 -14.692 -6.744 1.00 0.00 O ATOM 0 H GLU A 176 2.653 -11.987 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 176 5.227 -12.413 -2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 176 5.081 -14.555 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.435 -14.121 -2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 176 3.057 -15.139 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 176 3.268 -13.490 -5.072 1.00 0.00 H new ATOM 396 N GLU A 177 5.175 -11.418 -5.107 1.00 0.00 N ATOM 397 CA GLU A 177 6.035 -10.949 -6.167 1.00 0.00 C ATOM 398 C GLU A 177 6.810 -9.719 -5.742 1.00 0.00 C ATOM 399 O GLU A 177 8.025 -9.670 -5.883 1.00 0.00 O ATOM 400 CB GLU A 177 5.249 -10.670 -7.443 1.00 0.00 C ATOM 401 CG GLU A 177 4.492 -11.872 -7.942 1.00 0.00 C ATOM 402 CD GLU A 177 3.896 -11.687 -9.306 1.00 0.00 C ATOM 403 OE1 GLU A 177 2.799 -11.101 -9.427 1.00 0.00 O ATOM 404 OE2 GLU A 177 4.521 -12.155 -10.295 1.00 0.00 O ATOM 0 H GLU A 177 4.177 -11.302 -5.282 1.00 0.00 H new ATOM 0 HA GLU A 177 6.748 -11.746 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.548 -9.856 -7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.935 -10.332 -8.219 1.00 0.00 H new ATOM 0 HG2 GLU A 177 5.164 -12.730 -7.962 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.695 -12.107 -7.236 1.00 0.00 H new ATOM 411 N ARG A 178 6.120 -8.760 -5.162 1.00 0.00 N ATOM 412 CA ARG A 178 6.735 -7.495 -4.786 1.00 0.00 C ATOM 413 C ARG A 178 7.729 -7.660 -3.637 1.00 0.00 C ATOM 414 O ARG A 178 8.797 -7.030 -3.646 1.00 0.00 O ATOM 415 CB ARG A 178 5.669 -6.448 -4.488 1.00 0.00 C ATOM 416 CG ARG A 178 4.778 -6.170 -5.697 1.00 0.00 C ATOM 417 CD ARG A 178 3.588 -5.302 -5.349 1.00 0.00 C ATOM 418 NE ARG A 178 3.950 -3.925 -5.021 1.00 0.00 N ATOM 419 CZ ARG A 178 3.330 -3.176 -4.103 1.00 0.00 C ATOM 420 NH1 ARG A 178 2.478 -3.729 -3.238 1.00 0.00 N ATOM 421 NH2 ARG A 178 3.587 -1.887 -4.028 1.00 0.00 N ATOM 0 H ARG A 178 5.127 -8.829 -4.938 1.00 0.00 H new ATOM 0 HA ARG A 178 7.317 -7.138 -5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.053 -6.787 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.150 -5.522 -4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.366 -5.681 -6.474 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.426 -7.115 -6.111 1.00 0.00 H new ATOM 0 HD2 ARG A 178 2.893 -5.297 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 178 3.061 -5.743 -4.503 1.00 0.00 H new ATOM 0 HE ARG A 178 4.730 -3.506 -5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 178 2.295 -4.732 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 178 2.010 -3.149 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 178 4.257 -1.462 -4.669 1.00 0.00 H new ATOM 0 HH22 ARG A 178 3.116 -1.313 -3.329 1.00 0.00 H new ATOM 435 N LEU A 179 7.423 -8.544 -2.684 1.00 0.00 N ATOM 436 CA LEU A 179 8.347 -8.788 -1.579 1.00 0.00 C ATOM 437 C LEU A 179 9.585 -9.534 -2.066 1.00 0.00 C ATOM 438 O LEU A 179 10.681 -9.394 -1.503 1.00 0.00 O ATOM 439 CB LEU A 179 7.655 -9.482 -0.363 1.00 0.00 C ATOM 440 CG LEU A 179 7.016 -10.881 -0.561 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.046 -11.994 -0.616 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.010 -11.161 0.528 1.00 0.00 C ATOM 0 H LEU A 179 6.562 -9.091 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 179 8.680 -7.820 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.395 -9.568 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.875 -8.812 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 179 6.512 -10.861 -1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.541 -12.950 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.728 -11.818 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.610 -12.014 0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.571 -12.147 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.506 -11.133 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.224 -10.406 0.500 1.00 0.00 H new ATOM 454 N ARG A 180 9.415 -10.331 -3.118 1.00 0.00 N ATOM 455 CA ARG A 180 10.536 -11.013 -3.712 1.00 0.00 C ATOM 456 C ARG A 180 11.361 -10.076 -4.524 1.00 0.00 C ATOM 457 O ARG A 180 12.554 -10.204 -4.545 1.00 0.00 O ATOM 458 CB ARG A 180 10.150 -12.210 -4.547 1.00 0.00 C ATOM 459 CG ARG A 180 9.732 -13.417 -3.751 1.00 0.00 C ATOM 460 CD ARG A 180 9.526 -14.603 -4.660 1.00 0.00 C ATOM 461 NE ARG A 180 8.409 -14.423 -5.587 1.00 0.00 N ATOM 462 CZ ARG A 180 8.500 -14.245 -6.908 1.00 0.00 C ATOM 463 NH1 ARG A 180 9.683 -14.031 -7.495 1.00 0.00 N ATOM 464 NH2 ARG A 180 7.392 -14.246 -7.634 1.00 0.00 N ATOM 0 H ARG A 180 8.516 -10.512 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 180 11.122 -11.391 -2.874 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.332 -11.926 -5.210 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.994 -12.483 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.493 -13.650 -3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.811 -13.202 -3.210 1.00 0.00 H new ATOM 0 HD2 ARG A 180 10.439 -14.781 -5.229 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.349 -15.492 -4.055 1.00 0.00 H new ATOM 0 HE ARG A 180 7.471 -14.434 -5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.533 -14.002 -6.933 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.734 -13.897 -8.505 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.487 -14.381 -7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.444 -14.111 -8.644 1.00 0.00 H new ATOM 478 N GLN A 181 10.721 -9.128 -5.188 1.00 0.00 N ATOM 479 CA GLN A 181 11.430 -8.098 -5.952 1.00 0.00 C ATOM 480 C GLN A 181 12.425 -7.378 -5.060 1.00 0.00 C ATOM 481 O GLN A 181 13.581 -7.207 -5.418 1.00 0.00 O ATOM 482 CB GLN A 181 10.444 -7.108 -6.572 1.00 0.00 C ATOM 483 CG GLN A 181 9.593 -7.694 -7.676 1.00 0.00 C ATOM 484 CD GLN A 181 8.543 -6.732 -8.171 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.716 -5.516 -8.120 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.460 -7.259 -8.650 1.00 0.00 N ATOM 0 H GLN A 181 9.705 -9.045 -5.217 1.00 0.00 H new ATOM 0 HA GLN A 181 11.976 -8.581 -6.763 1.00 0.00 H new ATOM 0 HB2 GLN A 181 9.790 -6.724 -5.789 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.000 -6.258 -6.968 1.00 0.00 H new ATOM 0 HG2 GLN A 181 10.234 -7.986 -8.508 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.108 -8.601 -7.314 1.00 0.00 H new ATOM 0 HE21 GLN A 181 7.354 -8.273 -8.675 1.00 0.00 H new ATOM 0 HE22 GLN A 181 6.714 -6.660 -9.002 1.00 0.00 H new ATOM 495 N TYR A 182 11.975 -7.042 -3.878 1.00 0.00 N ATOM 496 CA TYR A 182 12.785 -6.383 -2.867 1.00 0.00 C ATOM 497 C TYR A 182 14.022 -7.251 -2.535 1.00 0.00 C ATOM 498 O TYR A 182 15.162 -6.760 -2.478 1.00 0.00 O ATOM 499 CB TYR A 182 11.899 -6.172 -1.633 1.00 0.00 C ATOM 500 CG TYR A 182 12.495 -5.367 -0.506 1.00 0.00 C ATOM 501 CD1 TYR A 182 12.752 -4.013 -0.658 1.00 0.00 C ATOM 502 CD2 TYR A 182 12.750 -5.950 0.730 1.00 0.00 C ATOM 503 CE1 TYR A 182 13.248 -3.263 0.384 1.00 0.00 C ATOM 504 CE2 TYR A 182 13.255 -5.206 1.777 1.00 0.00 C ATOM 505 CZ TYR A 182 13.500 -3.863 1.597 1.00 0.00 C ATOM 506 OH TYR A 182 13.979 -3.102 2.648 1.00 0.00 O ATOM 0 H TYR A 182 11.016 -7.220 -3.578 1.00 0.00 H new ATOM 0 HA TYR A 182 13.153 -5.421 -3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 182 10.980 -5.682 -1.953 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.619 -7.150 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 182 12.560 -3.539 -1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 182 12.550 -7.002 0.873 1.00 0.00 H new ATOM 0 HE1 TYR A 182 13.439 -2.208 0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 182 13.456 -5.673 2.730 1.00 0.00 H new ATOM 0 HH TYR A 182 14.104 -3.673 3.435 1.00 0.00 H new ATOM 516 N ALA A 183 13.790 -8.545 -2.406 1.00 0.00 N ATOM 517 CA ALA A 183 14.830 -9.495 -2.078 1.00 0.00 C ATOM 518 C ALA A 183 15.775 -9.733 -3.257 1.00 0.00 C ATOM 519 O ALA A 183 16.975 -9.471 -3.162 1.00 0.00 O ATOM 520 CB ALA A 183 14.206 -10.812 -1.652 1.00 0.00 C ATOM 0 H ALA A 183 12.869 -8.966 -2.527 1.00 0.00 H new ATOM 0 HA ALA A 183 15.415 -9.077 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 183 14.993 -11.525 -1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.576 -10.650 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.600 -11.208 -2.467 1.00 0.00 H new