USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 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 Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 10 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00481) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.947 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -151:sc= 0.445 USER MOD Single : A 25 ASN : amide:sc= -0.0682 X(o=-0.068,f=-0.49) USER MOD Single : A 26 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.18) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 5.067 0.280 1.570 1.00 4.32 N ATOM 16 CA PRO A 2 4.851 -0.370 0.274 1.00 21.34 C ATOM 17 C PRO A 2 5.796 0.153 -0.802 1.00 13.51 C ATOM 18 O PRO A 2 6.069 1.353 -0.873 1.00 31.52 O ATOM 19 CB PRO A 2 3.402 -0.012 -0.065 1.00 42.31 C ATOM 20 CG PRO A 2 3.141 1.254 0.677 1.00 64.34 C ATOM 21 CD PRO A 2 3.952 1.168 1.940 1.00 21.32 C ATOM 0 HA PRO A 2 5.040 -1.443 0.319 1.00 21.34 H new ATOM 0 HB2 PRO A 2 3.268 0.123 -1.138 1.00 42.31 H new ATOM 0 HB3 PRO A 2 2.716 -0.801 0.245 1.00 42.31 H new ATOM 0 HG2 PRO A 2 3.433 2.121 0.084 1.00 64.34 H new ATOM 0 HG3 PRO A 2 2.080 1.363 0.901 1.00 64.34 H new ATOM 0 HD2 PRO A 2 4.307 2.149 2.257 1.00 21.32 H new ATOM 0 HD3 PRO A 2 3.369 0.758 2.765 1.00 21.32 H new ATOM 29 N LEU A 3 6.292 -0.751 -1.638 1.00 74.55 N ATOM 30 CA LEU A 3 7.206 -0.380 -2.713 1.00 21.42 C ATOM 31 C LEU A 3 6.464 0.338 -3.835 1.00 44.53 C ATOM 32 O LEU A 3 5.235 0.339 -3.899 1.00 71.14 O ATOM 33 CB LEU A 3 7.908 -1.623 -3.264 1.00 11.22 C ATOM 34 CG LEU A 3 7.523 -2.037 -4.685 1.00 11.34 C ATOM 35 CD1 LEU A 3 8.479 -3.097 -5.209 1.00 53.24 C ATOM 36 CD2 LEU A 3 6.089 -2.544 -4.722 1.00 55.52 C ATOM 0 H LEU A 3 6.077 -1.747 -1.593 1.00 74.55 H new ATOM 0 HA LEU A 3 7.953 0.300 -2.303 1.00 21.42 H new ATOM 0 HB2 LEU A 3 8.984 -1.450 -3.236 1.00 11.22 H new ATOM 0 HB3 LEU A 3 7.702 -2.459 -2.595 1.00 11.22 H new ATOM 0 HG LEU A 3 7.595 -1.162 -5.331 1.00 11.34 H new ATOM 0 HD11 LEU A 3 8.190 -3.379 -6.221 1.00 53.24 H new ATOM 0 HD12 LEU A 3 9.494 -2.699 -5.219 1.00 53.24 H new ATOM 0 HD13 LEU A 3 8.440 -3.974 -4.563 1.00 53.24 H new ATOM 0 HD21 LEU A 3 5.832 -2.834 -5.741 1.00 55.52 H new ATOM 0 HD22 LEU A 3 5.991 -3.407 -4.063 1.00 55.52 H new ATOM 0 HD23 LEU A 3 5.415 -1.755 -4.389 1.00 55.52 H new ATOM 48 N PRO A 4 7.228 0.964 -4.743 1.00 52.25 N ATOM 49 CA PRO A 4 6.664 1.696 -5.882 1.00 4.01 C ATOM 50 C PRO A 4 6.030 0.767 -6.911 1.00 54.22 C ATOM 51 O PRO A 4 6.389 -0.406 -7.008 1.00 24.20 O ATOM 52 CB PRO A 4 7.879 2.408 -6.482 1.00 1.53 C ATOM 53 CG PRO A 4 9.045 1.574 -6.077 1.00 44.43 C ATOM 54 CD PRO A 4 8.700 1.005 -4.729 1.00 53.02 C ATOM 0 HA PRO A 4 5.864 2.371 -5.577 1.00 4.01 H new ATOM 0 HB2 PRO A 4 7.801 2.479 -7.567 1.00 1.53 H new ATOM 0 HB3 PRO A 4 7.969 3.426 -6.102 1.00 1.53 H new ATOM 0 HG2 PRO A 4 9.226 0.780 -6.801 1.00 44.43 H new ATOM 0 HG3 PRO A 4 9.954 2.173 -6.026 1.00 44.43 H new ATOM 0 HD2 PRO A 4 9.128 0.012 -4.590 1.00 53.02 H new ATOM 0 HD3 PRO A 4 9.077 1.631 -3.920 1.00 53.02 H new ATOM 62 N ASP A 5 5.084 1.300 -7.678 1.00 65.40 N ATOM 63 CA ASP A 5 4.400 0.518 -8.702 1.00 4.21 C ATOM 64 C ASP A 5 5.133 0.612 -10.037 1.00 30.23 C ATOM 65 O ASP A 5 5.359 -0.397 -10.705 1.00 25.41 O ATOM 66 CB ASP A 5 2.958 1.000 -8.863 1.00 11.42 C ATOM 67 CG ASP A 5 2.441 1.704 -7.623 1.00 40.24 C ATOM 68 OD1 ASP A 5 2.833 1.304 -6.507 1.00 15.22 O ATOM 69 OD2 ASP A 5 1.646 2.656 -7.770 1.00 72.51 O ATOM 0 H ASP A 5 4.774 2.269 -7.610 1.00 65.40 H new ATOM 0 HA ASP A 5 4.393 -0.525 -8.384 1.00 4.21 H new ATOM 0 HB2 ASP A 5 2.898 1.678 -9.714 1.00 11.42 H new ATOM 0 HB3 ASP A 5 2.316 0.148 -9.088 1.00 11.42 H new ATOM 74 N CYS A 6 5.500 1.830 -10.420 1.00 62.11 N ATOM 75 CA CYS A 6 6.206 2.057 -11.676 1.00 33.24 C ATOM 76 C CYS A 6 7.503 1.256 -11.723 1.00 25.52 C ATOM 77 O CYS A 6 8.130 1.128 -12.775 1.00 53.24 O ATOM 78 CB CYS A 6 6.506 3.546 -11.854 1.00 3.31 C ATOM 79 SG CYS A 6 8.216 4.015 -11.433 1.00 53.35 S ATOM 0 H CYS A 6 5.320 2.676 -9.879 1.00 62.11 H new ATOM 0 HA CYS A 6 5.564 1.723 -12.491 1.00 33.24 H new ATOM 0 HB2 CYS A 6 6.309 3.824 -12.889 1.00 3.31 H new ATOM 0 HB3 CYS A 6 5.819 4.121 -11.233 1.00 3.31 H new ATOM 84 N CYS A 7 7.902 0.717 -10.575 1.00 73.22 N ATOM 85 CA CYS A 7 9.124 -0.072 -10.484 1.00 22.23 C ATOM 86 C CYS A 7 8.853 -1.536 -10.820 1.00 5.13 C ATOM 87 O CYS A 7 9.745 -2.255 -11.272 1.00 12.24 O ATOM 88 CB CYS A 7 9.723 0.038 -9.080 1.00 63.02 C ATOM 89 SG CYS A 7 11.347 -0.768 -8.900 1.00 10.05 S ATOM 0 H CYS A 7 7.396 0.813 -9.695 1.00 73.22 H new ATOM 0 HA CYS A 7 9.837 0.323 -11.208 1.00 22.23 H new ATOM 0 HB2 CYS A 7 9.821 1.092 -8.820 1.00 63.02 H new ATOM 0 HB3 CYS A 7 9.029 -0.403 -8.365 1.00 63.02 H new ATOM 94 N ARG A 8 7.617 -1.970 -10.596 1.00 4.32 N ATOM 95 CA ARG A 8 7.229 -3.347 -10.874 1.00 21.23 C ATOM 96 C ARG A 8 6.945 -3.543 -12.360 1.00 44.22 C ATOM 97 O ARG A 8 7.253 -4.591 -12.927 1.00 41.22 O ATOM 98 CB ARG A 8 5.995 -3.727 -10.054 1.00 14.23 C ATOM 99 CG ARG A 8 5.251 -4.936 -10.597 1.00 23.45 C ATOM 100 CD ARG A 8 4.979 -5.959 -9.505 1.00 13.05 C ATOM 101 NE ARG A 8 6.212 -6.513 -8.953 1.00 44.02 N ATOM 102 CZ ARG A 8 6.241 -7.449 -8.011 1.00 10.32 C ATOM 103 NH1 ARG A 8 5.109 -7.933 -7.518 1.00 3.42 N ATOM 104 NH2 ARG A 8 7.403 -7.903 -7.560 1.00 5.41 N ATOM 0 H ARG A 8 6.867 -1.388 -10.223 1.00 4.32 H new ATOM 0 HA ARG A 8 8.059 -3.995 -10.592 1.00 21.23 H new ATOM 0 HB2 ARG A 8 6.300 -3.930 -9.027 1.00 14.23 H new ATOM 0 HB3 ARG A 8 5.314 -2.876 -10.022 1.00 14.23 H new ATOM 0 HG2 ARG A 8 4.308 -4.616 -11.040 1.00 23.45 H new ATOM 0 HG3 ARG A 8 5.836 -5.398 -11.392 1.00 23.45 H new ATOM 0 HD2 ARG A 8 4.402 -5.492 -8.707 1.00 13.05 H new ATOM 0 HD3 ARG A 8 4.368 -6.766 -9.909 1.00 13.05 H new ATOM 0 HE ARG A 8 7.100 -6.162 -9.311 1.00 44.02 H new ATOM 0 HH11 ARG A 8 4.214 -7.587 -7.862 1.00 3.42 H new ATOM 0 HH12 ARG A 8 5.134 -8.652 -6.795 1.00 3.42 H new ATOM 0 HH21 ARG A 8 8.276 -7.533 -7.937 1.00 5.41 H new ATOM 0 HH22 ARG A 8 7.424 -8.622 -6.837 1.00 5.41 H new ATOM 118 N GLN A 9 6.357 -2.527 -12.984 1.00 32.33 N ATOM 119 CA GLN A 9 6.031 -2.589 -14.404 1.00 11.15 C ATOM 120 C GLN A 9 7.154 -1.994 -15.246 1.00 40.43 C ATOM 121 O GLN A 9 7.130 -2.069 -16.475 1.00 13.31 O ATOM 122 CB GLN A 9 4.722 -1.848 -14.680 1.00 53.35 C ATOM 123 CG GLN A 9 3.543 -2.375 -13.878 1.00 51.33 C ATOM 124 CD GLN A 9 2.330 -2.661 -14.742 1.00 43.31 C ATOM 125 OE1 GLN A 9 1.841 -1.784 -15.456 1.00 25.42 O ATOM 126 NE2 GLN A 9 1.838 -3.892 -14.682 1.00 73.42 N ATOM 0 H GLN A 9 6.097 -1.652 -12.529 1.00 32.33 H new ATOM 0 HA GLN A 9 5.912 -3.637 -14.679 1.00 11.15 H new ATOM 0 HB2 GLN A 9 4.859 -0.790 -14.456 1.00 53.35 H new ATOM 0 HB3 GLN A 9 4.490 -1.921 -15.742 1.00 53.35 H new ATOM 0 HG2 GLN A 9 3.839 -3.288 -13.361 1.00 51.33 H new ATOM 0 HG3 GLN A 9 3.275 -1.647 -13.112 1.00 51.33 H new ATOM 0 HE21 GLN A 9 2.275 -4.587 -14.077 1.00 73.42 H new ATOM 0 HE22 GLN A 9 1.023 -4.143 -15.241 1.00 73.42 H new ATOM 135 N LYS A 10 8.138 -1.401 -14.578 1.00 61.51 N ATOM 136 CA LYS A 10 9.272 -0.793 -15.264 1.00 72.43 C ATOM 137 C LYS A 10 8.821 0.385 -16.122 1.00 33.32 C ATOM 138 O LYS A 10 9.258 0.540 -17.263 1.00 32.53 O ATOM 139 CB LYS A 10 9.982 -1.831 -16.137 1.00 42.41 C ATOM 140 CG LYS A 10 10.039 -3.214 -15.513 1.00 22.21 C ATOM 141 CD LYS A 10 10.626 -4.235 -16.473 1.00 24.21 C ATOM 142 CE LYS A 10 12.143 -4.137 -16.532 1.00 21.12 C ATOM 143 NZ LYS A 10 12.786 -4.775 -15.350 1.00 5.01 N ATOM 0 H LYS A 10 8.173 -1.329 -13.561 1.00 61.51 H new ATOM 0 HA LYS A 10 9.967 -0.425 -14.509 1.00 72.43 H new ATOM 0 HB2 LYS A 10 9.471 -1.896 -17.098 1.00 42.41 H new ATOM 0 HB3 LYS A 10 10.998 -1.490 -16.338 1.00 42.41 H new ATOM 0 HG2 LYS A 10 10.640 -3.180 -14.604 1.00 22.21 H new ATOM 0 HG3 LYS A 10 9.036 -3.524 -15.220 1.00 22.21 H new ATOM 0 HD2 LYS A 10 10.337 -5.238 -16.160 1.00 24.21 H new ATOM 0 HD3 LYS A 10 10.211 -4.080 -17.469 1.00 24.21 H new ATOM 0 HE2 LYS A 10 12.503 -4.615 -17.443 1.00 21.12 H new ATOM 0 HE3 LYS A 10 12.438 -3.089 -16.584 1.00 21.12 H new ATOM 0 HZ1 LYS A 10 13.820 -4.732 -15.452 1.00 5.01 H new ATOM 0 HZ2 LYS A 10 12.502 -4.270 -14.486 1.00 5.01 H new ATOM 0 HZ3 LYS A 10 12.485 -5.768 -15.285 1.00 5.01 H new ATOM 157 N THR A 11 7.944 1.215 -15.565 1.00 62.10 N ATOM 158 CA THR A 11 7.434 2.379 -16.278 1.00 44.04 C ATOM 159 C THR A 11 8.193 3.641 -15.884 1.00 42.04 C ATOM 160 O THR A 11 8.062 4.683 -16.527 1.00 60.04 O ATOM 161 CB THR A 11 5.933 2.591 -16.007 1.00 71.25 C ATOM 162 OG1 THR A 11 5.751 3.640 -15.050 1.00 40.12 O ATOM 163 CG2 THR A 11 5.290 1.311 -15.493 1.00 40.54 C ATOM 0 H THR A 11 7.572 1.102 -14.622 1.00 62.10 H new ATOM 0 HA THR A 11 7.580 2.187 -17.341 1.00 44.04 H new ATOM 0 HB THR A 11 5.453 2.869 -16.945 1.00 71.25 H new ATOM 0 HG1 THR A 11 4.794 3.770 -14.885 1.00 40.12 H new ATOM 0 HG21 THR A 11 4.230 1.485 -15.309 1.00 40.54 H new ATOM 0 HG22 THR A 11 5.404 0.522 -16.237 1.00 40.54 H new ATOM 0 HG23 THR A 11 5.775 1.008 -14.565 1.00 40.54 H new ATOM 171 N CYS A 12 8.988 3.541 -14.824 1.00 50.21 N ATOM 172 CA CYS A 12 9.769 4.675 -14.344 1.00 31.32 C ATOM 173 C CYS A 12 10.637 4.272 -13.155 1.00 42.41 C ATOM 174 O CYS A 12 10.555 3.146 -12.666 1.00 62.45 O ATOM 175 CB CYS A 12 8.844 5.827 -13.947 1.00 33.32 C ATOM 176 SG CYS A 12 8.391 5.842 -12.182 1.00 54.34 S ATOM 0 H CYS A 12 9.108 2.686 -14.281 1.00 50.21 H new ATOM 0 HA CYS A 12 10.421 5.004 -15.153 1.00 31.32 H new ATOM 0 HB2 CYS A 12 9.330 6.771 -14.195 1.00 33.32 H new ATOM 0 HB3 CYS A 12 7.934 5.771 -14.544 1.00 33.32 H new ATOM 181 N SER A 13 11.468 5.202 -12.695 1.00 64.01 N ATOM 182 CA SER A 13 12.355 4.944 -11.566 1.00 74.22 C ATOM 183 C SER A 13 11.554 4.583 -10.319 1.00 21.44 C ATOM 184 O SER A 13 10.432 5.053 -10.129 1.00 72.41 O ATOM 185 CB SER A 13 13.230 6.167 -11.288 1.00 1.23 C ATOM 186 OG SER A 13 14.504 6.032 -11.894 1.00 74.33 O ATOM 0 H SER A 13 11.546 6.141 -13.086 1.00 64.01 H new ATOM 0 HA SER A 13 12.995 4.100 -11.823 1.00 74.22 H new ATOM 0 HB2 SER A 13 12.738 7.063 -11.665 1.00 1.23 H new ATOM 0 HB3 SER A 13 13.348 6.297 -10.212 1.00 1.23 H new ATOM 0 HG SER A 13 15.043 6.828 -11.703 1.00 74.33 H new ATOM 192 N CYS A 14 12.139 3.744 -9.470 1.00 44.20 N ATOM 193 CA CYS A 14 11.483 3.318 -8.240 1.00 72.12 C ATOM 194 C CYS A 14 11.744 4.311 -7.112 1.00 10.34 C ATOM 195 O CYS A 14 10.835 5.009 -6.662 1.00 53.13 O ATOM 196 CB CYS A 14 11.971 1.926 -7.833 1.00 0.33 C ATOM 197 SG CYS A 14 12.583 0.917 -9.220 1.00 42.33 S ATOM 0 H CYS A 14 13.067 3.346 -9.612 1.00 44.20 H new ATOM 0 HA CYS A 14 10.409 3.280 -8.425 1.00 72.12 H new ATOM 0 HB2 CYS A 14 12.767 2.033 -7.097 1.00 0.33 H new ATOM 0 HB3 CYS A 14 11.154 1.395 -7.344 1.00 0.33 H new ATOM 202 N ARG A 15 12.992 4.369 -6.659 1.00 1.12 N ATOM 203 CA ARG A 15 13.373 5.276 -5.583 1.00 21.24 C ATOM 204 C ARG A 15 12.700 6.634 -5.752 1.00 55.42 C ATOM 205 O ARG A 15 12.556 7.393 -4.792 1.00 61.40 O ATOM 206 CB ARG A 15 14.893 5.449 -5.547 1.00 34.13 C ATOM 207 CG ARG A 15 15.338 6.818 -5.061 1.00 43.51 C ATOM 208 CD ARG A 15 16.777 6.794 -4.570 1.00 3.31 C ATOM 209 NE ARG A 15 17.682 7.477 -5.491 1.00 14.41 N ATOM 210 CZ ARG A 15 18.984 7.620 -5.272 1.00 10.14 C ATOM 211 NH1 ARG A 15 19.532 7.129 -4.168 1.00 55.34 N ATOM 212 NH2 ARG A 15 19.742 8.254 -6.157 1.00 55.43 N ATOM 0 H ARG A 15 13.756 3.799 -7.020 1.00 1.12 H new ATOM 0 HA ARG A 15 13.041 4.840 -4.641 1.00 21.24 H new ATOM 0 HB2 ARG A 15 15.322 4.685 -4.898 1.00 34.13 H new ATOM 0 HB3 ARG A 15 15.293 5.280 -6.547 1.00 34.13 H new ATOM 0 HG2 ARG A 15 15.240 7.542 -5.870 1.00 43.51 H new ATOM 0 HG3 ARG A 15 14.683 7.150 -4.255 1.00 43.51 H new ATOM 0 HD2 ARG A 15 16.833 7.267 -3.589 1.00 3.31 H new ATOM 0 HD3 ARG A 15 17.100 5.761 -4.445 1.00 3.31 H new ATOM 0 HE ARG A 15 17.292 7.866 -6.350 1.00 14.41 H new ATOM 0 HH11 ARG A 15 18.953 6.640 -3.485 1.00 55.34 H new ATOM 0 HH12 ARG A 15 20.532 7.240 -4.002 1.00 55.34 H new ATOM 0 HH21 ARG A 15 19.325 8.633 -7.007 1.00 55.43 H new ATOM 0 HH22 ARG A 15 20.742 8.363 -5.987 1.00 55.43 H new ATOM 226 N LEU A 16 12.289 6.936 -6.979 1.00 14.01 N ATOM 227 CA LEU A 16 11.630 8.204 -7.275 1.00 63.33 C ATOM 228 C LEU A 16 10.430 8.421 -6.359 1.00 44.40 C ATOM 229 O LEU A 16 10.178 9.537 -5.904 1.00 43.41 O ATOM 230 CB LEU A 16 11.183 8.239 -8.738 1.00 32.04 C ATOM 231 CG LEU A 16 9.675 8.156 -8.980 1.00 44.14 C ATOM 232 CD1 LEU A 16 9.346 8.523 -10.419 1.00 74.30 C ATOM 233 CD2 LEU A 16 9.158 6.764 -8.651 1.00 31.42 C ATOM 0 H LEU A 16 12.400 6.321 -7.785 1.00 14.01 H new ATOM 0 HA LEU A 16 12.346 9.007 -7.101 1.00 63.33 H new ATOM 0 HB2 LEU A 16 11.553 9.160 -9.188 1.00 32.04 H new ATOM 0 HB3 LEU A 16 11.661 7.412 -9.263 1.00 32.04 H new ATOM 0 HG LEU A 16 9.180 8.870 -8.322 1.00 44.14 H new ATOM 0 HD11 LEU A 16 8.269 8.459 -10.574 1.00 74.30 H new ATOM 0 HD12 LEU A 16 9.681 9.540 -10.621 1.00 74.30 H new ATOM 0 HD13 LEU A 16 9.851 7.833 -11.095 1.00 74.30 H new ATOM 0 HD21 LEU A 16 8.083 6.723 -8.829 1.00 31.42 H new ATOM 0 HD22 LEU A 16 9.659 6.031 -9.284 1.00 31.42 H new ATOM 0 HD23 LEU A 16 9.361 6.538 -7.604 1.00 31.42 H new ATOM 245 N TYR A 17 9.695 7.348 -6.091 1.00 2.21 N ATOM 246 CA TYR A 17 8.522 7.422 -5.229 1.00 34.32 C ATOM 247 C TYR A 17 8.924 7.691 -3.782 1.00 42.22 C ATOM 248 O TYR A 17 8.238 8.414 -3.060 1.00 41.05 O ATOM 249 CB TYR A 17 7.719 6.122 -5.313 1.00 11.32 C ATOM 250 CG TYR A 17 8.011 5.157 -4.187 1.00 34.54 C ATOM 251 CD1 TYR A 17 9.279 4.615 -4.021 1.00 64.21 C ATOM 252 CD2 TYR A 17 7.018 4.785 -3.289 1.00 35.12 C ATOM 253 CE1 TYR A 17 9.551 3.731 -2.994 1.00 55.41 C ATOM 254 CE2 TYR A 17 7.280 3.903 -2.258 1.00 51.51 C ATOM 255 CZ TYR A 17 8.548 3.379 -2.115 1.00 13.31 C ATOM 256 OH TYR A 17 8.813 2.500 -1.090 1.00 73.13 O ATOM 0 H TYR A 17 9.891 6.417 -6.458 1.00 2.21 H new ATOM 0 HA TYR A 17 7.901 8.249 -5.574 1.00 34.32 H new ATOM 0 HB2 TYR A 17 6.655 6.361 -5.309 1.00 11.32 H new ATOM 0 HB3 TYR A 17 7.933 5.633 -6.264 1.00 11.32 H new ATOM 0 HD1 TYR A 17 10.067 4.889 -4.707 1.00 64.21 H new ATOM 0 HD2 TYR A 17 6.024 5.192 -3.399 1.00 35.12 H new ATOM 0 HE1 TYR A 17 10.543 3.318 -2.880 1.00 55.41 H new ATOM 0 HE2 TYR A 17 6.497 3.626 -1.568 1.00 51.51 H new ATOM 0 HH TYR A 17 7.997 2.007 -0.863 1.00 73.13 H new ATOM 266 N GLU A 18 10.042 7.104 -3.367 1.00 4.42 N ATOM 267 CA GLU A 18 10.537 7.281 -2.006 1.00 60.24 C ATOM 268 C GLU A 18 10.805 8.754 -1.712 1.00 24.12 C ATOM 269 O GLU A 18 10.634 9.214 -0.582 1.00 55.33 O ATOM 270 CB GLU A 18 11.815 6.466 -1.795 1.00 12.10 C ATOM 271 CG GLU A 18 11.593 5.174 -1.026 1.00 52.34 C ATOM 272 CD GLU A 18 12.252 5.187 0.339 1.00 13.53 C ATOM 273 OE1 GLU A 18 12.305 6.268 0.963 1.00 50.14 O ATOM 274 OE2 GLU A 18 12.714 4.116 0.785 1.00 51.04 O ATOM 0 H GLU A 18 10.622 6.503 -3.952 1.00 4.42 H new ATOM 0 HA GLU A 18 9.770 6.925 -1.318 1.00 60.24 H new ATOM 0 HB2 GLU A 18 12.250 6.231 -2.766 1.00 12.10 H new ATOM 0 HB3 GLU A 18 12.542 7.077 -1.260 1.00 12.10 H new ATOM 0 HG2 GLU A 18 10.523 5.006 -0.907 1.00 52.34 H new ATOM 0 HG3 GLU A 18 11.984 4.338 -1.606 1.00 52.34 H new ATOM 360 N ASN A 25 4.166 12.532 1.347 1.00 54.02 N ATOM 361 CA ASN A 25 3.302 11.824 0.409 1.00 53.32 C ATOM 362 C ASN A 25 2.103 12.684 0.019 1.00 71.44 C ATOM 363 O ASN A 25 1.610 12.606 -1.107 1.00 41.43 O ATOM 364 CB ASN A 25 2.821 10.507 1.020 1.00 23.43 C ATOM 365 CG ASN A 25 2.085 10.711 2.330 1.00 3.53 C ATOM 366 OD1 ASN A 25 0.896 11.028 2.344 1.00 52.41 O ATOM 367 ND2 ASN A 25 2.792 10.531 3.440 1.00 11.22 N ATOM 0 HA ASN A 25 3.881 11.610 -0.489 1.00 53.32 H new ATOM 0 HB2 ASN A 25 2.164 10.000 0.313 1.00 23.43 H new ATOM 0 HB3 ASN A 25 3.677 9.853 1.186 1.00 23.43 H new ATOM 0 HD21 ASN A 25 2.351 10.655 4.351 1.00 11.22 H new ATOM 0 HD22 ASN A 25 3.776 10.268 3.381 1.00 11.22 H new ATOM 374 N HIS A 26 1.639 13.503 0.957 1.00 53.12 N ATOM 375 CA HIS A 26 0.498 14.379 0.711 1.00 22.50 C ATOM 376 C HIS A 26 0.814 15.386 -0.391 1.00 31.33 C ATOM 377 O HIS A 26 -0.079 15.835 -1.109 1.00 21.14 O ATOM 378 CB HIS A 26 0.107 15.114 1.993 1.00 20.43 C ATOM 379 CG HIS A 26 -1.037 14.479 2.723 1.00 62.34 C ATOM 380 ND1 HIS A 26 -1.294 14.701 4.059 1.00 42.31 N ATOM 381 CD2 HIS A 26 -1.995 13.625 2.294 1.00 74.33 C ATOM 382 CE1 HIS A 26 -2.360 14.010 4.421 1.00 50.41 C ATOM 383 NE2 HIS A 26 -2.805 13.349 3.368 1.00 71.21 N ATOM 0 H HIS A 26 2.035 13.579 1.894 1.00 53.12 H new ATOM 0 HA HIS A 26 -0.339 13.762 0.385 1.00 22.50 H new ATOM 0 HB2 HIS A 26 0.971 15.156 2.656 1.00 20.43 H new ATOM 0 HB3 HIS A 26 -0.156 16.143 1.746 1.00 20.43 H new ATOM 0 HD2 HIS A 26 -2.103 13.233 1.293 1.00 74.33 H new ATOM 0 HE1 HIS A 26 -2.794 13.989 5.410 1.00 50.41 H new ATOM 0 HE2 HIS A 26 -3.618 12.733 3.355 1.00 71.21 H new ATOM 391 N ALA A 27 2.090 15.736 -0.517 1.00 54.34 N ATOM 392 CA ALA A 27 2.523 16.689 -1.532 1.00 12.01 C ATOM 393 C ALA A 27 2.122 16.225 -2.928 1.00 34.20 C ATOM 394 O ALA A 27 1.749 17.033 -3.778 1.00 35.03 O ATOM 395 CB ALA A 27 4.028 16.895 -1.454 1.00 63.43 C ATOM 0 H ALA A 27 2.841 15.374 0.070 1.00 54.34 H new ATOM 0 HA ALA A 27 2.027 17.640 -1.338 1.00 12.01 H new ATOM 0 HB1 ALA A 27 4.338 17.609 -2.217 1.00 63.43 H new ATOM 0 HB2 ALA A 27 4.292 17.280 -0.469 1.00 63.43 H new ATOM 0 HB3 ALA A 27 4.534 15.944 -1.620 1.00 63.43 H new ATOM 401 N ALA A 28 2.202 14.918 -3.158 1.00 12.32 N ATOM 402 CA ALA A 28 1.846 14.347 -4.451 1.00 33.14 C ATOM 403 C ALA A 28 0.346 14.088 -4.542 1.00 32.41 C ATOM 404 O ALA A 28 -0.241 14.153 -5.621 1.00 62.33 O ATOM 405 CB ALA A 28 2.621 13.060 -4.690 1.00 43.05 C ATOM 0 H ALA A 28 2.510 14.235 -2.466 1.00 12.32 H new ATOM 0 HA ALA A 28 2.111 15.067 -5.225 1.00 33.14 H new ATOM 0 HB1 ALA A 28 2.346 12.644 -5.659 1.00 43.05 H new ATOM 0 HB2 ALA A 28 3.690 13.271 -4.676 1.00 43.05 H new ATOM 0 HB3 ALA A 28 2.383 12.341 -3.906 1.00 43.05 H new ATOM 411 N GLY A 29 -0.270 13.792 -3.401 1.00 2.52 N ATOM 412 CA GLY A 29 -1.696 13.527 -3.375 1.00 33.14 C ATOM 413 C GLY A 29 -2.523 14.777 -3.601 1.00 70.04 C ATOM 414 O GLY A 29 -3.598 14.718 -4.199 1.00 33.14 O ATOM 0 H GLY A 29 0.194 13.731 -2.495 1.00 2.52 H new ATOM 0 HA2 GLY A 29 -1.939 12.791 -4.141 1.00 33.14 H new ATOM 0 HA3 GLY A 29 -1.963 13.087 -2.414 1.00 33.14 H new ATOM 418 N ILE A 30 -2.022 15.911 -3.123 1.00 21.42 N ATOM 419 CA ILE A 30 -2.722 17.180 -3.276 1.00 73.33 C ATOM 420 C ILE A 30 -2.388 17.834 -4.612 1.00 41.05 C ATOM 421 O ILE A 30 -3.272 18.333 -5.310 1.00 42.14 O ATOM 422 CB ILE A 30 -2.374 18.156 -2.138 1.00 4.53 C ATOM 423 CG1 ILE A 30 -2.914 17.634 -0.805 1.00 11.31 C ATOM 424 CG2 ILE A 30 -2.932 19.540 -2.437 1.00 33.43 C ATOM 425 CD1 ILE A 30 -4.366 17.982 -0.564 1.00 13.42 C ATOM 0 H ILE A 30 -1.134 15.977 -2.626 1.00 21.42 H new ATOM 0 HA ILE A 30 -3.789 16.958 -3.239 1.00 73.33 H new ATOM 0 HB ILE A 30 -1.289 18.232 -2.064 1.00 4.53 H new ATOM 0 HG12 ILE A 30 -2.798 16.551 -0.775 1.00 11.31 H new ATOM 0 HG13 ILE A 30 -2.311 18.042 0.007 1.00 11.31 H new ATOM 0 HG21 ILE A 30 -2.677 20.219 -1.623 1.00 33.43 H new ATOM 0 HG22 ILE A 30 -2.503 19.912 -3.367 1.00 33.43 H new ATOM 0 HG23 ILE A 30 -4.016 19.482 -2.535 1.00 33.43 H new ATOM 0 HD11 ILE A 30 -4.681 17.580 0.399 1.00 13.42 H new ATOM 0 HD12 ILE A 30 -4.485 19.065 -0.562 1.00 13.42 H new ATOM 0 HD13 ILE A 30 -4.980 17.551 -1.355 1.00 13.42 H new ATOM 437 N LEU A 31 -1.107 17.827 -4.964 1.00 60.12 N ATOM 438 CA LEU A 31 -0.655 18.418 -6.219 1.00 3.12 C ATOM 439 C LEU A 31 -1.300 17.722 -7.413 1.00 23.53 C ATOM 440 O LEU A 31 -1.536 18.338 -8.453 1.00 22.25 O ATOM 441 CB LEU A 31 0.869 18.332 -6.326 1.00 12.41 C ATOM 442 CG LEU A 31 1.432 17.008 -6.841 1.00 60.52 C ATOM 443 CD1 LEU A 31 1.188 16.869 -8.336 1.00 4.31 C ATOM 444 CD2 LEU A 31 2.918 16.902 -6.529 1.00 53.21 C ATOM 0 H LEU A 31 -0.363 17.419 -4.398 1.00 60.12 H new ATOM 0 HA LEU A 31 -0.956 19.466 -6.227 1.00 3.12 H new ATOM 0 HB2 LEU A 31 1.213 19.130 -6.984 1.00 12.41 H new ATOM 0 HB3 LEU A 31 1.294 18.526 -5.341 1.00 12.41 H new ATOM 0 HG LEU A 31 0.916 16.194 -6.332 1.00 60.52 H new ATOM 0 HD11 LEU A 31 1.596 15.920 -8.685 1.00 4.31 H new ATOM 0 HD12 LEU A 31 0.117 16.898 -8.534 1.00 4.31 H new ATOM 0 HD13 LEU A 31 1.677 17.689 -8.862 1.00 4.31 H new ATOM 0 HD21 LEU A 31 3.302 15.953 -6.903 1.00 53.21 H new ATOM 0 HD22 LEU A 31 3.450 17.723 -7.009 1.00 53.21 H new ATOM 0 HD23 LEU A 31 3.068 16.954 -5.451 1.00 53.21 H new ATOM 456 N THR A 32 -1.585 16.432 -7.256 1.00 51.52 N ATOM 457 CA THR A 32 -2.204 15.652 -8.320 1.00 61.11 C ATOM 458 C THR A 32 -3.720 15.808 -8.305 1.00 72.55 C ATOM 459 O THR A 32 -4.347 15.982 -9.352 1.00 21.45 O ATOM 460 CB THR A 32 -1.851 14.157 -8.198 1.00 53.43 C ATOM 461 OG1 THR A 32 -2.365 13.439 -9.326 1.00 11.44 O ATOM 462 CG2 THR A 32 -2.419 13.570 -6.915 1.00 12.30 C ATOM 0 H THR A 32 -1.397 15.906 -6.402 1.00 51.52 H new ATOM 0 HA THR A 32 -1.812 16.035 -9.262 1.00 61.11 H new ATOM 0 HB THR A 32 -0.765 14.063 -8.172 1.00 53.43 H new ATOM 0 HG1 THR A 32 -2.135 12.490 -9.242 1.00 11.44 H new ATOM 0 HG21 THR A 32 -2.157 12.514 -6.851 1.00 12.30 H new ATOM 0 HG22 THR A 32 -2.004 14.100 -6.058 1.00 12.30 H new ATOM 0 HG23 THR A 32 -3.504 13.675 -6.916 1.00 12.30 H new ATOM 470 N LEU A 33 -4.305 15.744 -7.114 1.00 51.54 N ATOM 471 CA LEU A 33 -5.750 15.879 -6.963 1.00 42.45 C ATOM 472 C LEU A 33 -6.486 14.879 -7.849 1.00 24.43 C ATOM 473 O LEU A 33 -6.974 15.222 -8.924 1.00 1.10 O ATOM 474 CB LEU A 33 -6.188 17.303 -7.311 1.00 0.23 C ATOM 475 CG LEU A 33 -7.535 17.749 -6.740 1.00 5.24 C ATOM 476 CD1 LEU A 33 -7.373 18.233 -5.307 1.00 42.51 C ATOM 477 CD2 LEU A 33 -8.147 18.839 -7.607 1.00 50.21 C ATOM 0 H LEU A 33 -3.801 15.600 -6.239 1.00 51.54 H new ATOM 0 HA LEU A 33 -6.003 15.671 -5.923 1.00 42.45 H new ATOM 0 HB2 LEU A 33 -5.421 17.994 -6.961 1.00 0.23 H new ATOM 0 HB3 LEU A 33 -6.228 17.395 -8.396 1.00 0.23 H new ATOM 0 HG LEU A 33 -8.209 16.892 -6.739 1.00 5.24 H new ATOM 0 HD11 LEU A 33 -8.341 18.546 -4.917 1.00 42.51 H new ATOM 0 HD12 LEU A 33 -6.979 17.424 -4.692 1.00 42.51 H new ATOM 0 HD13 LEU A 33 -6.683 19.076 -5.284 1.00 42.51 H new ATOM 0 HD21 LEU A 33 -9.105 19.144 -7.186 1.00 50.21 H new ATOM 0 HD22 LEU A 33 -7.476 19.697 -7.641 1.00 50.21 H new ATOM 0 HD23 LEU A 33 -8.300 18.458 -8.617 1.00 50.21 H new