USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 51:sc= -3.48! USER MOD Set 1.2: A 8 CYS SG : rot -129:sc= -2.88! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.96! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.97! C(o=-31!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -72:sc= 1.63 USER MOD Single : A 17 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-0.89) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 81:sc= 0.0122 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.328 11.103 -2.587 1.00 0.00 N ATOM 45 CA PHE A 3 -8.977 10.588 -2.787 1.00 0.00 C ATOM 46 C PHE A 3 -8.926 9.094 -2.473 1.00 0.00 C ATOM 47 O PHE A 3 -9.114 8.686 -1.325 1.00 0.00 O ATOM 48 CB PHE A 3 -7.982 11.351 -1.905 1.00 0.00 C ATOM 49 CG PHE A 3 -6.601 11.453 -2.495 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.656 10.472 -2.251 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.248 12.532 -3.287 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.384 10.558 -2.783 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.978 12.629 -3.824 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.044 11.640 -3.573 1.00 0.00 C ATOM 0 HA PHE A 3 -8.700 10.733 -3.831 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.366 12.355 -1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.917 10.857 -0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.917 9.625 -1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.973 13.307 -3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.659 9.783 -2.583 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.715 13.477 -4.439 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.052 11.713 -3.993 1.00 0.00 H new ATOM 64 N ALA A 4 -8.680 8.283 -3.503 1.00 0.00 N ATOM 65 CA ALA A 4 -8.613 6.839 -3.345 1.00 0.00 C ATOM 66 C ALA A 4 -7.217 6.305 -3.653 1.00 0.00 C ATOM 67 O ALA A 4 -6.534 6.804 -4.549 1.00 0.00 O ATOM 68 CB ALA A 4 -9.649 6.160 -4.230 1.00 0.00 C ATOM 0 H ALA A 4 -8.524 8.608 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.833 6.609 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.586 5.080 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.646 6.502 -3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.458 6.412 -5.273 1.00 0.00 H new ATOM 74 N CYS A 5 -6.802 5.284 -2.900 1.00 0.00 N ATOM 75 CA CYS A 5 -5.488 4.669 -3.080 1.00 0.00 C ATOM 76 C CYS A 5 -5.368 4.018 -4.457 1.00 0.00 C ATOM 77 O CYS A 5 -6.369 3.642 -5.068 1.00 0.00 O ATOM 78 CB CYS A 5 -5.242 3.616 -1.996 1.00 0.00 C ATOM 79 SG CYS A 5 -5.555 4.191 -0.313 1.00 0.00 S ATOM 0 H CYS A 5 -7.361 4.865 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.739 5.456 -3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.876 2.752 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.209 3.276 -2.065 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.732 4.739 -0.254 1.00 0.00 H new ATOM 85 N PRO A 6 -4.128 3.865 -4.959 1.00 0.00 N ATOM 86 CA PRO A 6 -3.872 3.240 -6.263 1.00 0.00 C ATOM 87 C PRO A 6 -4.322 1.777 -6.302 1.00 0.00 C ATOM 88 O PRO A 6 -4.584 1.232 -7.376 1.00 0.00 O ATOM 89 CB PRO A 6 -2.348 3.331 -6.424 1.00 0.00 C ATOM 90 CG PRO A 6 -1.903 4.347 -5.429 1.00 0.00 C ATOM 91 CD PRO A 6 -2.881 4.273 -4.294 1.00 0.00 C ATOM 0 HA PRO A 6 -4.425 3.736 -7.061 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.875 2.366 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.077 3.629 -7.437 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.890 4.138 -5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.891 5.344 -5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.570 3.550 -3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.988 5.233 -3.790 1.00 0.00 H new ATOM 99 N GLU A 7 -4.403 1.146 -5.124 1.00 0.00 N ATOM 100 CA GLU A 7 -4.810 -0.252 -5.024 1.00 0.00 C ATOM 101 C GLU A 7 -6.289 -0.388 -4.650 1.00 0.00 C ATOM 102 O GLU A 7 -7.043 -1.072 -5.346 1.00 0.00 O ATOM 103 CB GLU A 7 -3.938 -0.983 -3.999 1.00 0.00 C ATOM 104 CG GLU A 7 -3.873 -2.490 -4.208 1.00 0.00 C ATOM 105 CD GLU A 7 -5.147 -3.198 -3.786 1.00 0.00 C ATOM 106 OE1 GLU A 7 -5.455 -3.199 -2.575 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.836 -3.753 -4.667 1.00 0.00 O ATOM 0 H GLU A 7 -4.191 1.586 -4.229 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.674 -0.707 -6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.928 -0.576 -4.040 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.322 -0.781 -2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.679 -2.698 -5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.034 -2.895 -3.643 1.00 0.00 H new ATOM 114 N CYS A 8 -6.704 0.247 -3.546 1.00 0.00 N ATOM 115 CA CYS A 8 -8.097 0.160 -3.101 1.00 0.00 C ATOM 116 C CYS A 8 -8.906 1.400 -3.443 1.00 0.00 C ATOM 117 O CYS A 8 -8.370 2.470 -3.733 1.00 0.00 O ATOM 118 CB CYS A 8 -8.199 -0.108 -1.596 1.00 0.00 C ATOM 119 SG CYS A 8 -7.683 1.267 -0.537 1.00 0.00 S ATOM 0 H CYS A 8 -6.103 0.819 -2.953 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.521 -0.683 -3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.231 -0.363 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.591 -0.980 -1.355 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.821 0.841 0.338 1.00 0.00 H new ATOM 125 N PRO A 9 -10.232 1.232 -3.402 1.00 0.00 N ATOM 126 CA PRO A 9 -11.200 2.285 -3.695 1.00 0.00 C ATOM 127 C PRO A 9 -11.544 3.158 -2.479 1.00 0.00 C ATOM 128 O PRO A 9 -12.345 4.090 -2.592 1.00 0.00 O ATOM 129 CB PRO A 9 -12.422 1.479 -4.132 1.00 0.00 C ATOM 130 CG PRO A 9 -12.351 0.220 -3.327 1.00 0.00 C ATOM 131 CD PRO A 9 -10.888 -0.041 -3.059 1.00 0.00 C ATOM 0 HA PRO A 9 -10.824 2.995 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.346 2.023 -3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.396 1.268 -5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.903 0.326 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.800 -0.612 -3.869 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.715 -0.312 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.510 -0.862 -3.669 1.00 0.00 H new ATOM 139 N LYS A 10 -10.946 2.850 -1.321 1.00 0.00 N ATOM 140 CA LYS A 10 -11.200 3.601 -0.090 1.00 0.00 C ATOM 141 C LYS A 10 -11.014 5.101 -0.297 1.00 0.00 C ATOM 142 O LYS A 10 -9.948 5.551 -0.722 1.00 0.00 O ATOM 143 CB LYS A 10 -10.272 3.121 1.029 1.00 0.00 C ATOM 144 CG LYS A 10 -10.777 1.885 1.757 1.00 0.00 C ATOM 145 CD LYS A 10 -9.885 1.530 2.939 1.00 0.00 C ATOM 146 CE LYS A 10 -10.333 0.239 3.607 1.00 0.00 C ATOM 147 NZ LYS A 10 -9.615 -0.006 4.890 1.00 0.00 N ATOM 0 H LYS A 10 -10.282 2.084 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.237 3.421 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.290 2.907 0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.140 3.928 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.795 2.058 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.817 1.044 1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.854 1.427 2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.902 2.342 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.406 0.282 3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.161 -0.598 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.951 -0.896 5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.593 -0.073 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.799 0.779 5.546 1.00 0.00 H new ATOM 161 N ARG A 11 -12.056 5.867 0.016 1.00 0.00 N ATOM 162 CA ARG A 11 -12.013 7.321 -0.122 1.00 0.00 C ATOM 163 C ARG A 11 -11.658 7.976 1.212 1.00 0.00 C ATOM 164 O ARG A 11 -12.416 7.891 2.180 1.00 0.00 O ATOM 165 CB ARG A 11 -13.352 7.864 -0.642 1.00 0.00 C ATOM 166 CG ARG A 11 -14.557 7.467 0.200 1.00 0.00 C ATOM 167 CD ARG A 11 -15.205 8.677 0.856 1.00 0.00 C ATOM 168 NE ARG A 11 -15.292 8.533 2.309 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.201 7.781 2.937 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.115 7.102 2.245 1.00 0.00 N ATOM 171 NH2 ARG A 11 -16.198 7.707 4.263 1.00 0.00 N ATOM 0 H ARG A 11 -12.942 5.505 0.368 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.239 7.567 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.297 8.952 -0.687 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.503 7.510 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.288 6.958 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.247 6.758 0.968 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.630 9.571 0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.205 8.820 0.446 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.615 9.039 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.125 7.153 1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.804 6.531 2.734 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.502 8.224 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.891 7.133 4.743 1.00 0.00 H new ATOM 185 N PHE A 12 -10.498 8.627 1.253 1.00 0.00 N ATOM 186 CA PHE A 12 -10.032 9.299 2.465 1.00 0.00 C ATOM 187 C PHE A 12 -10.345 10.795 2.401 1.00 0.00 C ATOM 188 O PHE A 12 -10.818 11.297 1.379 1.00 0.00 O ATOM 189 CB PHE A 12 -8.520 9.102 2.655 1.00 0.00 C ATOM 190 CG PHE A 12 -8.051 7.664 2.683 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.342 6.789 1.644 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.292 7.197 3.745 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.891 5.482 1.668 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.835 5.892 3.771 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.135 5.033 2.733 1.00 0.00 C ATOM 0 H PHE A 12 -9.862 8.704 0.459 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.555 8.856 3.313 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.999 9.620 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.223 9.581 3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.929 7.134 0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.054 7.861 4.563 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.130 4.813 0.855 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.243 5.545 4.605 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.780 4.013 2.754 1.00 0.00 H new ATOM 205 N MET A 13 -10.072 11.501 3.497 1.00 0.00 N ATOM 206 CA MET A 13 -10.322 12.941 3.568 1.00 0.00 C ATOM 207 C MET A 13 -9.208 13.739 2.885 1.00 0.00 C ATOM 208 O MET A 13 -9.477 14.746 2.228 1.00 0.00 O ATOM 209 CB MET A 13 -10.462 13.383 5.027 1.00 0.00 C ATOM 210 CG MET A 13 -11.272 14.657 5.205 1.00 0.00 C ATOM 211 SD MET A 13 -13.032 14.413 4.900 1.00 0.00 S ATOM 212 CE MET A 13 -13.658 16.067 5.187 1.00 0.00 C ATOM 0 H MET A 13 -9.678 11.100 4.348 1.00 0.00 H new ATOM 0 HA MET A 13 -11.253 13.142 3.039 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.932 12.581 5.597 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.468 13.533 5.449 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.132 15.033 6.219 1.00 0.00 H new ATOM 0 HG3 MET A 13 -10.893 15.421 4.527 1.00 0.00 H new ATOM 0 HE1 MET A 13 -14.738 16.079 5.037 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.431 16.370 6.209 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.187 16.760 4.490 1.00 0.00 H new ATOM 222 N ARG A 14 -7.958 13.292 3.051 1.00 0.00 N ATOM 223 CA ARG A 14 -6.809 13.976 2.454 1.00 0.00 C ATOM 224 C ARG A 14 -5.868 12.989 1.773 1.00 0.00 C ATOM 225 O ARG A 14 -5.839 11.809 2.115 1.00 0.00 O ATOM 226 CB ARG A 14 -6.041 14.753 3.527 1.00 0.00 C ATOM 227 CG ARG A 14 -6.825 15.907 4.134 1.00 0.00 C ATOM 228 CD ARG A 14 -6.647 15.967 5.642 1.00 0.00 C ATOM 229 NE ARG A 14 -6.826 17.322 6.164 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.015 17.870 6.434 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.139 17.187 6.230 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.078 19.110 6.908 1.00 0.00 N ATOM 0 H ARG A 14 -7.718 12.462 3.593 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.189 14.667 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.752 14.066 4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.121 15.142 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.495 16.846 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.883 15.795 3.895 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.364 15.298 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.652 15.607 5.904 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.991 17.884 6.332 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.098 16.236 5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.041 17.615 6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.221 19.640 7.065 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.983 19.531 7.115 1.00 0.00 H new ATOM 246 N SER A 15 -5.088 13.491 0.813 1.00 0.00 N ATOM 247 CA SER A 15 -4.127 12.664 0.082 1.00 0.00 C ATOM 248 C SER A 15 -3.145 11.990 1.039 1.00 0.00 C ATOM 249 O SER A 15 -2.821 10.812 0.880 1.00 0.00 O ATOM 250 CB SER A 15 -3.356 13.511 -0.936 1.00 0.00 C ATOM 251 OG SER A 15 -4.201 14.459 -1.565 1.00 0.00 O ATOM 0 H SER A 15 -5.104 14.469 0.524 1.00 0.00 H new ATOM 0 HA SER A 15 -4.686 11.891 -0.445 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.536 14.027 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.911 12.861 -1.690 1.00 0.00 H new ATOM 0 HG SER A 15 -4.802 13.999 -2.188 1.00 0.00 H new ATOM 257 N ASP A 16 -2.680 12.747 2.038 1.00 0.00 N ATOM 258 CA ASP A 16 -1.738 12.225 3.032 1.00 0.00 C ATOM 259 C ASP A 16 -2.345 11.058 3.811 1.00 0.00 C ATOM 260 O ASP A 16 -1.637 10.118 4.175 1.00 0.00 O ATOM 261 CB ASP A 16 -1.285 13.327 4.000 1.00 0.00 C ATOM 262 CG ASP A 16 -2.406 14.273 4.397 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.680 15.225 3.633 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.010 14.063 5.468 1.00 0.00 O ATOM 0 H ASP A 16 -2.941 13.723 2.179 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.865 11.861 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.872 12.866 4.897 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.481 13.900 3.538 1.00 0.00 H new ATOM 269 N HIS A 17 -3.663 11.114 4.051 1.00 0.00 N ATOM 270 CA HIS A 17 -4.359 10.044 4.769 1.00 0.00 C ATOM 271 C HIS A 17 -4.128 8.697 4.080 1.00 0.00 C ATOM 272 O HIS A 17 -4.115 7.652 4.731 1.00 0.00 O ATOM 273 CB HIS A 17 -5.863 10.335 4.854 1.00 0.00 C ATOM 274 CG HIS A 17 -6.215 11.444 5.800 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.512 11.728 6.177 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.434 12.342 6.447 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.511 12.752 7.011 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.264 13.141 7.192 1.00 0.00 N ATOM 0 H HIS A 17 -4.263 11.886 3.759 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.954 9.998 5.780 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.231 10.588 3.860 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.382 9.428 5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.358 12.415 6.387 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.384 13.196 7.467 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.965 13.912 7.790 1.00 0.00 H new ATOM 287 N LEU A 18 -3.925 8.736 2.759 1.00 0.00 N ATOM 288 CA LEU A 18 -3.669 7.534 1.977 1.00 0.00 C ATOM 289 C LEU A 18 -2.185 7.263 1.913 1.00 0.00 C ATOM 290 O LEU A 18 -1.747 6.165 2.193 1.00 0.00 O ATOM 291 CB LEU A 18 -4.182 7.682 0.555 1.00 0.00 C ATOM 292 CG LEU A 18 -5.667 7.970 0.415 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.953 9.439 0.669 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.131 7.563 -0.965 1.00 0.00 C ATOM 0 H LEU A 18 -3.934 9.596 2.211 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.189 6.711 2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.628 8.486 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.956 6.766 0.010 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.215 7.391 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.022 9.625 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.636 9.702 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.406 10.046 -0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.196 7.769 -1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.579 8.128 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.953 6.497 -1.109 1.00 0.00 H new ATOM 306 N SER A 19 -1.421 8.280 1.517 1.00 0.00 N ATOM 307 CA SER A 19 0.035 8.163 1.394 1.00 0.00 C ATOM 308 C SER A 19 0.639 7.317 2.521 1.00 0.00 C ATOM 309 O SER A 19 1.542 6.513 2.283 1.00 0.00 O ATOM 310 CB SER A 19 0.680 9.554 1.368 1.00 0.00 C ATOM 311 OG SER A 19 2.093 9.466 1.321 1.00 0.00 O ATOM 0 H SER A 19 -1.787 9.200 1.274 1.00 0.00 H new ATOM 0 HA SER A 19 0.245 7.653 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.319 10.108 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.378 10.114 2.253 1.00 0.00 H new ATOM 0 HG SER A 19 2.477 10.368 1.304 1.00 0.00 H new ATOM 317 N LYS A 20 0.122 7.484 3.739 1.00 0.00 N ATOM 318 CA LYS A 20 0.599 6.716 4.888 1.00 0.00 C ATOM 319 C LYS A 20 -0.090 5.348 4.948 1.00 0.00 C ATOM 320 O LYS A 20 0.515 4.360 5.366 1.00 0.00 O ATOM 321 CB LYS A 20 0.346 7.489 6.186 1.00 0.00 C ATOM 322 CG LYS A 20 1.179 6.999 7.363 1.00 0.00 C ATOM 323 CD LYS A 20 0.336 6.218 8.361 1.00 0.00 C ATOM 324 CE LYS A 20 0.034 7.042 9.603 1.00 0.00 C ATOM 325 NZ LYS A 20 -0.872 6.325 10.543 1.00 0.00 N ATOM 0 H LYS A 20 -0.626 8.143 3.954 1.00 0.00 H new ATOM 0 HA LYS A 20 1.672 6.559 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.558 8.545 6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.710 7.413 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.989 6.368 6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.639 7.851 7.863 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.598 5.913 7.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.861 5.306 8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.967 7.284 10.113 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.423 7.987 9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.052 6.922 11.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.772 6.116 10.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.426 5.436 10.845 1.00 0.00 H new ATOM 339 N HIS A 21 -1.355 5.304 4.519 1.00 0.00 N ATOM 340 CA HIS A 21 -2.135 4.066 4.514 1.00 0.00 C ATOM 341 C HIS A 21 -1.763 3.165 3.326 1.00 0.00 C ATOM 342 O HIS A 21 -1.862 1.951 3.426 1.00 0.00 O ATOM 343 CB HIS A 21 -3.642 4.397 4.499 1.00 0.00 C ATOM 344 CG HIS A 21 -4.511 3.384 3.804 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.547 2.709 4.412 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.500 2.965 2.514 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.122 1.921 3.491 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.525 2.041 2.319 1.00 0.00 N ATOM 0 H HIS A 21 -1.862 6.117 4.169 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.900 3.513 5.423 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.985 4.502 5.528 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.781 5.364 4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.827 2.793 5.389 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.805 3.296 1.756 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.964 1.273 3.683 1.00 0.00 H new ATOM 356 N ILE A 22 -1.354 3.752 2.202 1.00 0.00 N ATOM 357 CA ILE A 22 -0.996 2.965 1.015 1.00 0.00 C ATOM 358 C ILE A 22 0.249 2.125 1.240 1.00 0.00 C ATOM 359 O ILE A 22 0.269 0.949 0.899 1.00 0.00 O ATOM 360 CB ILE A 22 -0.802 3.822 -0.261 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.174 5.176 0.060 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.128 4.014 -0.983 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.141 5.416 -0.651 1.00 0.00 C ATOM 0 H ILE A 22 -1.262 4.761 2.085 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.852 2.310 0.853 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.117 3.284 -0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.874 5.966 -0.212 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.015 5.248 1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.972 4.618 -1.877 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.531 3.042 -1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.832 4.519 -0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.530 6.397 -0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.857 4.647 -0.360 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.984 5.377 -1.729 1.00 0.00 H new ATOM 375 N THR A 23 1.285 2.721 1.806 1.00 0.00 N ATOM 376 CA THR A 23 2.529 1.995 2.062 1.00 0.00 C ATOM 377 C THR A 23 2.293 0.719 2.887 1.00 0.00 C ATOM 378 O THR A 23 3.094 -0.215 2.825 1.00 0.00 O ATOM 379 CB THR A 23 3.549 2.908 2.756 1.00 0.00 C ATOM 380 OG1 THR A 23 3.763 4.089 1.999 1.00 0.00 O ATOM 381 CG2 THR A 23 4.898 2.251 2.971 1.00 0.00 C ATOM 0 H THR A 23 1.295 3.699 2.097 1.00 0.00 H new ATOM 0 HA THR A 23 2.931 1.685 1.097 1.00 0.00 H new ATOM 0 HB THR A 23 3.115 3.134 3.730 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.037 4.724 2.171 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.570 2.953 3.466 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.776 1.365 3.594 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.320 1.963 2.008 1.00 0.00 H new ATOM 389 N LEU A 24 1.190 0.673 3.635 1.00 0.00 N ATOM 390 CA LEU A 24 0.850 -0.502 4.440 1.00 0.00 C ATOM 391 C LEU A 24 -0.281 -1.289 3.784 1.00 0.00 C ATOM 392 O LEU A 24 -0.214 -2.513 3.690 1.00 0.00 O ATOM 393 CB LEU A 24 0.431 -0.092 5.853 1.00 0.00 C ATOM 394 CG LEU A 24 -0.695 0.931 5.886 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.043 0.263 6.124 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.426 2.002 6.932 1.00 0.00 C ATOM 0 H LEU A 24 0.516 1.436 3.701 1.00 0.00 H new ATOM 0 HA LEU A 24 1.738 -1.131 4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.119 -0.981 6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.296 0.317 6.375 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.733 1.414 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.826 1.021 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.244 -0.447 5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.025 -0.263 7.078 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.245 2.721 6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.346 1.538 7.915 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.506 2.515 6.696 1.00 0.00 H new ATOM 408 N HIS A 25 -1.319 -0.577 3.327 1.00 0.00 N ATOM 409 CA HIS A 25 -2.462 -1.210 2.676 1.00 0.00 C ATOM 410 C HIS A 25 -2.036 -1.837 1.353 1.00 0.00 C ATOM 411 O HIS A 25 -2.588 -2.861 0.943 1.00 0.00 O ATOM 412 CB HIS A 25 -3.621 -0.207 2.487 1.00 0.00 C ATOM 413 CG HIS A 25 -4.056 0.000 1.066 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.862 1.058 0.234 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.806 -0.908 0.357 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.486 0.802 -0.975 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.040 -0.388 -0.853 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.386 0.438 3.398 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.832 -2.007 3.321 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.477 -0.551 3.067 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.321 0.755 2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.146 -1.869 0.713 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.513 1.446 -1.842 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.577 -0.852 -1.586 1.00 0.00 H new ATOM 425 N GLU A 26 -1.024 -1.248 0.707 1.00 0.00 N ATOM 426 CA GLU A 26 -0.510 -1.793 -0.540 1.00 0.00 C ATOM 427 C GLU A 26 0.192 -3.121 -0.261 1.00 0.00 C ATOM 428 O GLU A 26 0.352 -3.949 -1.159 1.00 0.00 O ATOM 429 CB GLU A 26 0.459 -0.807 -1.203 1.00 0.00 C ATOM 430 CG GLU A 26 0.945 -1.251 -2.573 1.00 0.00 C ATOM 431 CD GLU A 26 -0.174 -1.320 -3.596 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.591 -0.252 -4.092 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.631 -2.441 -3.900 1.00 0.00 O ATOM 0 H GLU A 26 -0.553 -0.402 1.028 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.342 -1.960 -1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.032 0.162 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.321 -0.665 -0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.711 -0.560 -2.924 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.415 -2.231 -2.488 1.00 0.00 H new