USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 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 25 ASN : amide:sc= -0.198 X(o=-0.23,f=-0.074) USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.0302 X(o=-0.23,f=-0.074) USER MOD Single : A 9 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.26) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.507 0.729 0.519 1.00 21.03 N ATOM 16 CA PRO A 2 3.534 -0.309 -0.516 1.00 3.15 C ATOM 17 C PRO A 2 4.742 -0.177 -1.437 1.00 54.25 C ATOM 18 O PRO A 2 5.246 0.924 -1.663 1.00 0.11 O ATOM 19 CB PRO A 2 2.238 -0.068 -1.294 1.00 3.03 C ATOM 20 CG PRO A 2 1.929 1.373 -1.078 1.00 2.23 C ATOM 21 CD PRO A 2 2.420 1.699 0.306 1.00 43.34 C ATOM 0 HA PRO A 2 3.611 -1.309 -0.089 1.00 3.15 H new ATOM 0 HB2 PRO A 2 2.365 -0.291 -2.353 1.00 3.03 H new ATOM 0 HB3 PRO A 2 1.432 -0.705 -0.928 1.00 3.03 H new ATOM 0 HG2 PRO A 2 2.424 1.994 -1.824 1.00 2.23 H new ATOM 0 HG3 PRO A 2 0.859 1.560 -1.167 1.00 2.23 H new ATOM 0 HD2 PRO A 2 2.779 2.726 0.374 1.00 43.34 H new ATOM 0 HD3 PRO A 2 1.630 1.588 1.049 1.00 43.34 H new ATOM 29 N LEU A 3 5.201 -1.305 -1.969 1.00 13.54 N ATOM 30 CA LEU A 3 6.350 -1.315 -2.868 1.00 14.35 C ATOM 31 C LEU A 3 5.985 -0.718 -4.223 1.00 65.33 C ATOM 32 O LEU A 3 4.820 -0.675 -4.617 1.00 72.12 O ATOM 33 CB LEU A 3 6.868 -2.743 -3.048 1.00 40.52 C ATOM 34 CG LEU A 3 6.383 -3.480 -4.297 1.00 14.22 C ATOM 35 CD1 LEU A 3 7.471 -3.505 -5.359 1.00 31.03 C ATOM 36 CD2 LEU A 3 5.946 -4.894 -3.945 1.00 35.33 C ATOM 0 H LEU A 3 4.795 -2.224 -1.793 1.00 13.54 H new ATOM 0 HA LEU A 3 7.135 -0.704 -2.423 1.00 14.35 H new ATOM 0 HB2 LEU A 3 7.957 -2.713 -3.068 1.00 40.52 H new ATOM 0 HB3 LEU A 3 6.581 -3.325 -2.172 1.00 40.52 H new ATOM 0 HG LEU A 3 5.523 -2.945 -4.700 1.00 14.22 H new ATOM 0 HD11 LEU A 3 7.107 -4.034 -6.240 1.00 31.03 H new ATOM 0 HD12 LEU A 3 7.736 -2.484 -5.632 1.00 31.03 H new ATOM 0 HD13 LEU A 3 8.351 -4.016 -4.967 1.00 31.03 H new ATOM 0 HD21 LEU A 3 5.604 -5.404 -4.846 1.00 35.33 H new ATOM 0 HD22 LEU A 3 6.787 -5.439 -3.517 1.00 35.33 H new ATOM 0 HD23 LEU A 3 5.133 -4.854 -3.220 1.00 35.33 H new ATOM 48 N PRO A 4 7.006 -0.249 -4.957 1.00 14.22 N ATOM 49 CA PRO A 4 6.818 0.351 -6.281 1.00 62.12 C ATOM 50 C PRO A 4 6.409 -0.677 -7.330 1.00 74.04 C ATOM 51 O PRO A 4 6.959 -1.777 -7.383 1.00 73.22 O ATOM 52 CB PRO A 4 8.198 0.928 -6.608 1.00 31.21 C ATOM 53 CG PRO A 4 9.151 0.106 -5.810 1.00 73.24 C ATOM 54 CD PRO A 4 8.421 -0.268 -4.550 1.00 13.11 C ATOM 0 HA PRO A 4 6.019 1.093 -6.283 1.00 62.12 H new ATOM 0 HB2 PRO A 4 8.413 0.860 -7.674 1.00 31.21 H new ATOM 0 HB3 PRO A 4 8.261 1.982 -6.337 1.00 31.21 H new ATOM 0 HG2 PRO A 4 9.457 -0.783 -6.362 1.00 73.24 H new ATOM 0 HG3 PRO A 4 10.057 0.668 -5.584 1.00 73.24 H new ATOM 0 HD2 PRO A 4 8.722 -1.251 -4.188 1.00 13.11 H new ATOM 0 HD3 PRO A 4 8.617 0.441 -3.746 1.00 13.11 H new ATOM 62 N ASP A 5 5.441 -0.312 -8.164 1.00 13.44 N ATOM 63 CA ASP A 5 4.958 -1.202 -9.213 1.00 4.00 C ATOM 64 C ASP A 5 5.867 -1.141 -10.437 1.00 71.40 C ATOM 65 O ASP A 5 6.249 -2.172 -10.992 1.00 33.32 O ATOM 66 CB ASP A 5 3.527 -0.834 -9.606 1.00 50.51 C ATOM 67 CG ASP A 5 2.863 0.075 -8.590 1.00 22.10 C ATOM 68 OD1 ASP A 5 3.052 -0.154 -7.377 1.00 61.12 O ATOM 69 OD2 ASP A 5 2.154 1.015 -9.008 1.00 21.45 O ATOM 0 H ASP A 5 4.975 0.595 -8.134 1.00 13.44 H new ATOM 0 HA ASP A 5 4.968 -2.220 -8.825 1.00 4.00 H new ATOM 0 HB2 ASP A 5 3.536 -0.342 -10.579 1.00 50.51 H new ATOM 0 HB3 ASP A 5 2.938 -1.744 -9.715 1.00 50.51 H new ATOM 74 N CYS A 6 6.209 0.073 -10.854 1.00 52.11 N ATOM 75 CA CYS A 6 7.071 0.269 -12.013 1.00 51.53 C ATOM 76 C CYS A 6 8.422 -0.409 -11.807 1.00 43.33 C ATOM 77 O CYS A 6 9.169 -0.633 -12.761 1.00 34.13 O ATOM 78 CB CYS A 6 7.272 1.763 -12.278 1.00 24.21 C ATOM 79 SG CYS A 6 8.849 2.423 -11.648 1.00 41.45 S ATOM 0 H CYS A 6 5.902 0.937 -10.406 1.00 52.11 H new ATOM 0 HA CYS A 6 6.585 -0.184 -12.877 1.00 51.53 H new ATOM 0 HB2 CYS A 6 7.219 1.941 -13.352 1.00 24.21 H new ATOM 0 HB3 CYS A 6 6.451 2.316 -11.822 1.00 24.21 H new ATOM 84 N CYS A 7 8.731 -0.733 -10.556 1.00 75.11 N ATOM 85 CA CYS A 7 9.991 -1.385 -10.223 1.00 61.41 C ATOM 86 C CYS A 7 9.888 -2.896 -10.410 1.00 72.33 C ATOM 87 O CYS A 7 10.889 -3.573 -10.647 1.00 52.30 O ATOM 88 CB CYS A 7 10.390 -1.065 -8.781 1.00 72.21 C ATOM 89 SG CYS A 7 12.129 -1.441 -8.390 1.00 11.42 S ATOM 0 H CYS A 7 8.125 -0.554 -9.755 1.00 75.11 H new ATOM 0 HA CYS A 7 10.757 -1.004 -10.898 1.00 61.41 H new ATOM 0 HB2 CYS A 7 10.206 -0.008 -8.591 1.00 72.21 H new ATOM 0 HB3 CYS A 7 9.747 -1.627 -8.104 1.00 72.21 H new ATOM 94 N ARG A 8 8.670 -3.418 -10.303 1.00 23.43 N ATOM 95 CA ARG A 8 8.436 -4.849 -10.459 1.00 51.21 C ATOM 96 C ARG A 8 8.393 -5.235 -11.935 1.00 14.42 C ATOM 97 O ARG A 8 8.816 -6.326 -12.313 1.00 21.42 O ATOM 98 CB ARG A 8 7.127 -5.250 -9.777 1.00 75.24 C ATOM 99 CG ARG A 8 6.574 -6.583 -10.257 1.00 11.44 C ATOM 100 CD ARG A 8 5.381 -7.023 -9.422 1.00 64.54 C ATOM 101 NE ARG A 8 4.622 -8.088 -10.072 1.00 64.54 N ATOM 102 CZ ARG A 8 3.345 -8.345 -9.813 1.00 1.44 C ATOM 103 NH1 ARG A 8 2.687 -7.616 -8.921 1.00 65.12 N ATOM 104 NH2 ARG A 8 2.723 -9.331 -10.446 1.00 30.05 N ATOM 0 H ARG A 8 7.831 -2.872 -10.109 1.00 23.43 H new ATOM 0 HA ARG A 8 9.262 -5.381 -9.986 1.00 51.21 H new ATOM 0 HB2 ARG A 8 7.288 -5.300 -8.700 1.00 75.24 H new ATOM 0 HB3 ARG A 8 6.383 -4.473 -9.952 1.00 75.24 H new ATOM 0 HG2 ARG A 8 6.277 -6.500 -11.303 1.00 11.44 H new ATOM 0 HG3 ARG A 8 7.355 -7.342 -10.207 1.00 11.44 H new ATOM 0 HD2 ARG A 8 5.728 -7.367 -8.448 1.00 64.54 H new ATOM 0 HD3 ARG A 8 4.728 -6.169 -9.244 1.00 64.54 H new ATOM 0 HE ARG A 8 5.099 -8.667 -10.763 1.00 64.54 H new ATOM 0 HH11 ARG A 8 3.162 -6.857 -8.433 1.00 65.12 H new ATOM 0 HH12 ARG A 8 1.706 -7.815 -8.723 1.00 65.12 H new ATOM 0 HH21 ARG A 8 3.226 -9.893 -11.133 1.00 30.05 H new ATOM 0 HH22 ARG A 8 1.742 -9.527 -10.246 1.00 30.05 H new ATOM 118 N GLN A 9 7.878 -4.331 -12.762 1.00 73.04 N ATOM 119 CA GLN A 9 7.778 -4.578 -14.196 1.00 42.10 C ATOM 120 C GLN A 9 8.953 -3.950 -14.939 1.00 73.13 C ATOM 121 O GLN A 9 9.119 -4.151 -16.143 1.00 15.53 O ATOM 122 CB GLN A 9 6.460 -4.024 -14.740 1.00 62.11 C ATOM 123 CG GLN A 9 5.230 -4.611 -14.068 1.00 32.25 C ATOM 124 CD GLN A 9 4.214 -5.134 -15.064 1.00 32.23 C ATOM 125 OE1 GLN A 9 4.562 -5.841 -16.010 1.00 20.21 O ATOM 126 NE2 GLN A 9 2.949 -4.789 -14.856 1.00 14.20 N ATOM 0 H GLN A 9 7.524 -3.422 -12.464 1.00 73.04 H new ATOM 0 HA GLN A 9 7.804 -5.656 -14.357 1.00 42.10 H new ATOM 0 HB2 GLN A 9 6.451 -2.941 -14.614 1.00 62.11 H new ATOM 0 HB3 GLN A 9 6.407 -4.220 -15.811 1.00 62.11 H new ATOM 0 HG2 GLN A 9 5.535 -5.422 -13.406 1.00 32.25 H new ATOM 0 HG3 GLN A 9 4.763 -3.849 -13.445 1.00 32.25 H new ATOM 0 HE21 GLN A 9 2.705 -4.201 -14.059 1.00 14.20 H new ATOM 0 HE22 GLN A 9 2.221 -5.112 -15.493 1.00 14.20 H new ATOM 135 N LYS A 10 9.766 -3.189 -14.215 1.00 51.31 N ATOM 136 CA LYS A 10 10.926 -2.531 -14.804 1.00 62.34 C ATOM 137 C LYS A 10 10.500 -1.532 -15.875 1.00 11.43 C ATOM 138 O LYS A 10 11.097 -1.464 -16.950 1.00 30.13 O ATOM 139 CB LYS A 10 11.874 -3.570 -15.410 1.00 14.42 C ATOM 140 CG LYS A 10 12.838 -4.173 -14.403 1.00 70.03 C ATOM 141 CD LYS A 10 13.964 -4.925 -15.092 1.00 24.20 C ATOM 142 CE LYS A 10 15.100 -3.992 -15.484 1.00 32.02 C ATOM 143 NZ LYS A 10 15.554 -4.228 -16.882 1.00 64.21 N ATOM 0 H LYS A 10 9.643 -3.012 -13.218 1.00 51.31 H new ATOM 0 HA LYS A 10 11.446 -1.990 -14.013 1.00 62.34 H new ATOM 0 HB2 LYS A 10 11.285 -4.369 -15.860 1.00 14.42 H new ATOM 0 HB3 LYS A 10 12.445 -3.104 -16.213 1.00 14.42 H new ATOM 0 HG2 LYS A 10 13.255 -3.383 -13.779 1.00 70.03 H new ATOM 0 HG3 LYS A 10 12.298 -4.850 -13.741 1.00 70.03 H new ATOM 0 HD2 LYS A 10 14.343 -5.702 -14.429 1.00 24.20 H new ATOM 0 HD3 LYS A 10 13.579 -5.424 -15.981 1.00 24.20 H new ATOM 0 HE2 LYS A 10 14.773 -2.958 -15.378 1.00 32.02 H new ATOM 0 HE3 LYS A 10 15.938 -4.133 -14.801 1.00 32.02 H new ATOM 0 HZ1 LYS A 10 16.329 -3.573 -17.111 1.00 64.21 H new ATOM 0 HZ2 LYS A 10 15.890 -5.208 -16.977 1.00 64.21 H new ATOM 0 HZ3 LYS A 10 14.761 -4.069 -17.536 1.00 64.21 H new ATOM 157 N THR A 11 9.464 -0.755 -15.574 1.00 11.35 N ATOM 158 CA THR A 11 8.958 0.242 -16.509 1.00 62.42 C ATOM 159 C THR A 11 9.457 1.637 -16.150 1.00 33.44 C ATOM 160 O THR A 11 9.313 2.579 -16.930 1.00 24.43 O ATOM 161 CB THR A 11 7.418 0.252 -16.541 1.00 62.44 C ATOM 162 OG1 THR A 11 6.920 1.366 -15.793 1.00 52.22 O ATOM 163 CG2 THR A 11 6.857 -1.041 -15.970 1.00 33.45 C ATOM 0 H THR A 11 8.959 -0.797 -14.689 1.00 11.35 H new ATOM 0 HA THR A 11 9.333 -0.032 -17.495 1.00 62.42 H new ATOM 0 HB THR A 11 7.098 0.341 -17.579 1.00 62.44 H new ATOM 0 HG1 THR A 11 5.940 1.366 -15.820 1.00 52.22 H new ATOM 0 HG21 THR A 11 5.768 -1.011 -16.003 1.00 33.45 H new ATOM 0 HG22 THR A 11 7.215 -1.885 -16.560 1.00 33.45 H new ATOM 0 HG23 THR A 11 7.186 -1.155 -14.937 1.00 33.45 H new ATOM 171 N CYS A 12 10.043 1.763 -14.964 1.00 64.21 N ATOM 172 CA CYS A 12 10.564 3.043 -14.500 1.00 40.23 C ATOM 173 C CYS A 12 11.337 2.876 -13.195 1.00 71.43 C ATOM 174 O CYS A 12 11.384 1.786 -12.625 1.00 62.53 O ATOM 175 CB CYS A 12 9.421 4.041 -14.304 1.00 42.35 C ATOM 176 SG CYS A 12 8.890 4.232 -12.573 1.00 15.54 S ATOM 0 H CYS A 12 10.169 0.993 -14.306 1.00 64.21 H new ATOM 0 HA CYS A 12 11.246 3.426 -15.259 1.00 40.23 H new ATOM 0 HB2 CYS A 12 9.732 5.013 -14.687 1.00 42.35 H new ATOM 0 HB3 CYS A 12 8.567 3.721 -14.902 1.00 42.35 H new ATOM 181 N SER A 13 11.941 3.963 -12.728 1.00 0.41 N ATOM 182 CA SER A 13 12.715 3.937 -11.492 1.00 72.22 C ATOM 183 C SER A 13 11.812 3.673 -10.291 1.00 54.02 C ATOM 184 O SER A 13 10.646 4.070 -10.277 1.00 71.41 O ATOM 185 CB SER A 13 13.460 5.260 -11.304 1.00 31.44 C ATOM 186 OG SER A 13 14.666 5.276 -12.048 1.00 12.35 O ATOM 0 H SER A 13 11.910 4.874 -13.187 1.00 0.41 H new ATOM 0 HA SER A 13 13.441 3.127 -11.564 1.00 72.22 H new ATOM 0 HB2 SER A 13 12.824 6.087 -11.619 1.00 31.44 H new ATOM 0 HB3 SER A 13 13.679 5.411 -10.247 1.00 31.44 H new ATOM 0 HG SER A 13 15.123 6.132 -11.913 1.00 12.35 H new ATOM 192 N CYS A 14 12.358 3.000 -9.284 1.00 44.41 N ATOM 193 CA CYS A 14 11.604 2.682 -8.078 1.00 24.22 C ATOM 194 C CYS A 14 11.700 3.816 -7.061 1.00 63.30 C ATOM 195 O CYS A 14 10.701 4.455 -6.732 1.00 73.33 O ATOM 196 CB CYS A 14 12.119 1.381 -7.458 1.00 2.31 C ATOM 197 SG CYS A 14 13.096 0.350 -8.598 1.00 64.11 S ATOM 0 H CYS A 14 13.321 2.664 -9.280 1.00 44.41 H new ATOM 0 HA CYS A 14 10.558 2.555 -8.356 1.00 24.22 H new ATOM 0 HB2 CYS A 14 12.731 1.623 -6.589 1.00 2.31 H new ATOM 0 HB3 CYS A 14 11.269 0.801 -7.098 1.00 2.31 H new ATOM 202 N ARG A 15 12.910 4.059 -6.567 1.00 51.32 N ATOM 203 CA ARG A 15 13.137 5.115 -5.587 1.00 73.15 C ATOM 204 C ARG A 15 12.646 6.460 -6.114 1.00 50.23 C ATOM 205 O ARG A 15 12.582 7.443 -5.374 1.00 71.05 O ATOM 206 CB ARG A 15 14.623 5.204 -5.237 1.00 21.21 C ATOM 207 CG ARG A 15 14.912 6.073 -4.024 1.00 31.22 C ATOM 208 CD ARG A 15 15.930 5.421 -3.101 1.00 34.20 C ATOM 209 NE ARG A 15 15.321 4.408 -2.243 1.00 74.55 N ATOM 210 CZ ARG A 15 16.020 3.556 -1.501 1.00 52.22 C ATOM 211 NH1 ARG A 15 17.345 3.596 -1.511 1.00 40.41 N ATOM 212 NH2 ARG A 15 15.393 2.663 -0.746 1.00 63.44 N ATOM 0 H ARG A 15 13.748 3.539 -6.829 1.00 51.32 H new ATOM 0 HA ARG A 15 12.573 4.869 -4.687 1.00 73.15 H new ATOM 0 HB2 ARG A 15 15.005 4.200 -5.053 1.00 21.21 H new ATOM 0 HB3 ARG A 15 15.167 5.600 -6.095 1.00 21.21 H new ATOM 0 HG2 ARG A 15 15.285 7.044 -4.351 1.00 31.22 H new ATOM 0 HG3 ARG A 15 13.987 6.255 -3.477 1.00 31.22 H new ATOM 0 HD2 ARG A 15 16.720 4.964 -3.697 1.00 34.20 H new ATOM 0 HD3 ARG A 15 16.400 6.185 -2.482 1.00 34.20 H new ATOM 0 HE ARG A 15 14.303 4.352 -2.212 1.00 74.55 H new ATOM 0 HH11 ARG A 15 17.830 4.282 -2.089 1.00 40.41 H new ATOM 0 HH12 ARG A 15 17.879 2.941 -0.940 1.00 40.41 H new ATOM 0 HH21 ARG A 15 14.374 2.630 -0.735 1.00 63.44 H new ATOM 0 HH22 ARG A 15 15.930 2.009 -0.177 1.00 63.44 H new ATOM 226 N LEU A 16 12.301 6.497 -7.397 1.00 3.33 N ATOM 227 CA LEU A 16 11.817 7.722 -8.024 1.00 15.14 C ATOM 228 C LEU A 16 10.633 8.297 -7.252 1.00 72.13 C ATOM 229 O LEU A 16 10.455 9.513 -7.184 1.00 2.43 O ATOM 230 CB LEU A 16 11.412 7.451 -9.474 1.00 32.45 C ATOM 231 CG LEU A 16 9.916 7.267 -9.730 1.00 35.14 C ATOM 232 CD1 LEU A 16 9.631 7.226 -11.223 1.00 34.41 C ATOM 233 CD2 LEU A 16 9.410 6.001 -9.053 1.00 63.22 C ATOM 0 H LEU A 16 12.348 5.693 -8.023 1.00 3.33 H new ATOM 0 HA LEU A 16 12.626 8.452 -8.010 1.00 15.14 H new ATOM 0 HB2 LEU A 16 11.767 8.278 -10.090 1.00 32.45 H new ATOM 0 HB3 LEU A 16 11.931 6.555 -9.814 1.00 32.45 H new ATOM 0 HG LEU A 16 9.387 8.119 -9.303 1.00 35.14 H new ATOM 0 HD11 LEU A 16 8.561 7.094 -11.386 1.00 34.41 H new ATOM 0 HD12 LEU A 16 9.956 8.160 -11.681 1.00 34.41 H new ATOM 0 HD13 LEU A 16 10.172 6.394 -11.674 1.00 34.41 H new ATOM 0 HD21 LEU A 16 8.343 5.887 -9.246 1.00 63.22 H new ATOM 0 HD22 LEU A 16 9.945 5.138 -9.449 1.00 63.22 H new ATOM 0 HD23 LEU A 16 9.579 6.071 -7.978 1.00 63.22 H new ATOM 245 N TYR A 17 9.827 7.415 -6.672 1.00 21.31 N ATOM 246 CA TYR A 17 8.660 7.834 -5.905 1.00 51.13 C ATOM 247 C TYR A 17 9.078 8.525 -4.611 1.00 32.12 C ATOM 248 O TYR A 17 8.458 9.500 -4.188 1.00 4.33 O ATOM 249 CB TYR A 17 7.771 6.630 -5.590 1.00 21.12 C ATOM 250 CG TYR A 17 8.429 5.612 -4.687 1.00 24.54 C ATOM 251 CD1 TYR A 17 8.718 5.913 -3.361 1.00 42.44 C ATOM 252 CD2 TYR A 17 8.763 4.348 -5.158 1.00 45.24 C ATOM 253 CE1 TYR A 17 9.320 4.986 -2.533 1.00 3.45 C ATOM 254 CE2 TYR A 17 9.364 3.415 -4.336 1.00 62.54 C ATOM 255 CZ TYR A 17 9.641 3.738 -3.025 1.00 12.45 C ATOM 256 OH TYR A 17 10.241 2.812 -2.203 1.00 35.41 O ATOM 0 H TYR A 17 9.960 6.405 -6.718 1.00 21.31 H new ATOM 0 HA TYR A 17 8.096 8.545 -6.509 1.00 51.13 H new ATOM 0 HB2 TYR A 17 6.852 6.980 -5.120 1.00 21.12 H new ATOM 0 HB3 TYR A 17 7.486 6.145 -6.524 1.00 21.12 H new ATOM 0 HD1 TYR A 17 8.467 6.889 -2.972 1.00 42.44 H new ATOM 0 HD2 TYR A 17 8.549 4.091 -6.185 1.00 45.24 H new ATOM 0 HE1 TYR A 17 9.538 5.237 -1.505 1.00 3.45 H new ATOM 0 HE2 TYR A 17 9.616 2.437 -4.719 1.00 62.54 H new ATOM 0 HH TYR A 17 10.400 1.984 -2.703 1.00 35.41 H new ATOM 266 N GLU A 18 10.134 8.011 -3.988 1.00 12.13 N ATOM 267 CA GLU A 18 10.635 8.578 -2.741 1.00 40.13 C ATOM 268 C GLU A 18 11.051 10.033 -2.934 1.00 44.42 C ATOM 269 O GLU A 18 10.919 10.855 -2.026 1.00 31.32 O ATOM 270 CB GLU A 18 11.821 7.761 -2.224 1.00 51.20 C ATOM 271 CG GLU A 18 11.451 6.781 -1.124 1.00 30.51 C ATOM 272 CD GLU A 18 12.296 6.957 0.123 1.00 35.11 C ATOM 273 OE1 GLU A 18 13.511 7.206 -0.015 1.00 45.42 O ATOM 274 OE2 GLU A 18 11.741 6.845 1.236 1.00 3.34 O ATOM 0 H GLU A 18 10.659 7.204 -4.326 1.00 12.13 H new ATOM 0 HA GLU A 18 9.831 8.543 -2.006 1.00 40.13 H new ATOM 0 HB2 GLU A 18 12.263 7.211 -3.055 1.00 51.20 H new ATOM 0 HB3 GLU A 18 12.585 8.442 -1.850 1.00 51.20 H new ATOM 0 HG2 GLU A 18 10.400 6.909 -0.867 1.00 30.51 H new ATOM 0 HG3 GLU A 18 11.566 5.763 -1.496 1.00 30.51 H new ATOM 360 N ASN A 25 5.745 15.664 -0.765 1.00 50.33 N ATOM 361 CA ASN A 25 4.641 14.770 -0.436 1.00 62.45 C ATOM 362 C ASN A 25 3.321 15.532 -0.382 1.00 73.12 C ATOM 363 O ASN A 25 2.258 14.974 -0.657 1.00 53.34 O ATOM 364 CB ASN A 25 4.899 14.078 0.904 1.00 45.51 C ATOM 365 CG ASN A 25 4.210 14.780 2.058 1.00 21.23 C ATOM 366 OD1 ASN A 25 3.188 14.313 2.561 1.00 11.23 O ATOM 367 ND2 ASN A 25 4.768 15.907 2.484 1.00 41.34 N ATOM 0 HA ASN A 25 4.572 14.015 -1.219 1.00 62.45 H new ATOM 0 HB2 ASN A 25 4.552 13.046 0.850 1.00 45.51 H new ATOM 0 HB3 ASN A 25 5.972 14.044 1.092 1.00 45.51 H new ATOM 0 HD21 ASN A 25 4.349 16.423 3.258 1.00 41.34 H new ATOM 0 HD22 ASN A 25 5.615 16.257 2.037 1.00 41.34 H new ATOM 374 N HIS A 26 3.396 16.810 -0.026 1.00 11.30 N ATOM 375 CA HIS A 26 2.207 17.650 0.063 1.00 13.33 C ATOM 376 C HIS A 26 1.538 17.792 -1.301 1.00 4.51 C ATOM 377 O HIS A 26 0.325 17.974 -1.392 1.00 52.51 O ATOM 378 CB HIS A 26 2.571 19.030 0.612 1.00 42.11 C ATOM 379 CG HIS A 26 3.080 18.999 2.020 1.00 3.41 C ATOM 380 ND1 HIS A 26 4.420 19.079 2.338 1.00 33.00 N ATOM 381 CD2 HIS A 26 2.421 18.899 3.198 1.00 71.11 C ATOM 382 CE1 HIS A 26 4.562 19.027 3.650 1.00 23.13 C ATOM 383 NE2 HIS A 26 3.364 18.918 4.196 1.00 43.04 N ATOM 0 H HIS A 26 4.267 17.287 0.206 1.00 11.30 H new ATOM 0 HA HIS A 26 1.504 17.170 0.744 1.00 13.33 H new ATOM 0 HB2 HIS A 26 3.329 19.479 -0.030 1.00 42.11 H new ATOM 0 HB3 HIS A 26 1.692 19.674 0.566 1.00 42.11 H new ATOM 0 HD2 HIS A 26 1.352 18.819 3.329 1.00 71.11 H new ATOM 0 HE1 HIS A 26 5.499 19.067 4.186 1.00 23.13 H new ATOM 0 HE2 HIS A 26 3.171 18.858 5.196 1.00 43.04 H new ATOM 391 N ALA A 27 2.339 17.709 -2.358 1.00 61.13 N ATOM 392 CA ALA A 27 1.825 17.827 -3.717 1.00 71.11 C ATOM 393 C ALA A 27 0.741 16.788 -3.986 1.00 45.13 C ATOM 394 O ALA A 27 -0.228 17.058 -4.695 1.00 63.40 O ATOM 395 CB ALA A 27 2.957 17.685 -4.724 1.00 33.01 C ATOM 0 H ALA A 27 3.346 17.561 -2.299 1.00 61.13 H new ATOM 0 HA ALA A 27 1.379 18.816 -3.826 1.00 71.11 H new ATOM 0 HB1 ALA A 27 2.558 17.775 -5.735 1.00 33.01 H new ATOM 0 HB2 ALA A 27 3.696 18.468 -4.554 1.00 33.01 H new ATOM 0 HB3 ALA A 27 3.429 16.710 -4.606 1.00 33.01 H new ATOM 401 N ALA A 28 0.913 15.600 -3.417 1.00 20.35 N ATOM 402 CA ALA A 28 -0.051 14.521 -3.594 1.00 40.03 C ATOM 403 C ALA A 28 -1.177 14.617 -2.571 1.00 13.12 C ATOM 404 O ALA A 28 -2.314 14.237 -2.847 1.00 54.41 O ATOM 405 CB ALA A 28 0.643 13.171 -3.493 1.00 21.21 C ATOM 0 H ALA A 28 1.711 15.360 -2.829 1.00 20.35 H new ATOM 0 HA ALA A 28 -0.489 14.618 -4.587 1.00 40.03 H new ATOM 0 HB1 ALA A 28 -0.089 12.375 -3.627 1.00 21.21 H new ATOM 0 HB2 ALA A 28 1.407 13.096 -4.267 1.00 21.21 H new ATOM 0 HB3 ALA A 28 1.109 13.074 -2.512 1.00 21.21 H new ATOM 411 N GLY A 29 -0.853 15.127 -1.386 1.00 42.14 N ATOM 412 CA GLY A 29 -1.848 15.263 -0.339 1.00 74.13 C ATOM 413 C GLY A 29 -2.936 16.255 -0.699 1.00 13.33 C ATOM 414 O GLY A 29 -4.106 16.049 -0.373 1.00 3.55 O ATOM 0 H GLY A 29 0.081 15.448 -1.133 1.00 42.14 H new ATOM 0 HA2 GLY A 29 -2.298 14.290 -0.141 1.00 74.13 H new ATOM 0 HA3 GLY A 29 -1.360 15.582 0.582 1.00 74.13 H new ATOM 418 N ILE A 30 -2.551 17.335 -1.371 1.00 14.03 N ATOM 419 CA ILE A 30 -3.503 18.363 -1.774 1.00 30.04 C ATOM 420 C ILE A 30 -4.090 18.060 -3.148 1.00 12.10 C ATOM 421 O ILE A 30 -5.277 18.283 -3.391 1.00 71.20 O ATOM 422 CB ILE A 30 -2.848 19.756 -1.804 1.00 4.35 C ATOM 423 CG1 ILE A 30 -2.241 20.088 -0.439 1.00 11.15 C ATOM 424 CG2 ILE A 30 -3.866 20.812 -2.208 1.00 2.15 C ATOM 425 CD1 ILE A 30 -3.270 20.461 0.605 1.00 33.14 C ATOM 0 H ILE A 30 -1.587 17.521 -1.648 1.00 14.03 H new ATOM 0 HA ILE A 30 -4.301 18.362 -1.032 1.00 30.04 H new ATOM 0 HB ILE A 30 -2.048 19.749 -2.544 1.00 4.35 H new ATOM 0 HG12 ILE A 30 -1.671 19.229 -0.085 1.00 11.15 H new ATOM 0 HG13 ILE A 30 -1.537 20.912 -0.554 1.00 11.15 H new ATOM 0 HG21 ILE A 30 -3.387 21.791 -2.225 1.00 2.15 H new ATOM 0 HG22 ILE A 30 -4.255 20.582 -3.200 1.00 2.15 H new ATOM 0 HG23 ILE A 30 -4.686 20.821 -1.490 1.00 2.15 H new ATOM 0 HD11 ILE A 30 -2.769 20.683 1.547 1.00 33.14 H new ATOM 0 HD12 ILE A 30 -3.824 21.339 0.273 1.00 33.14 H new ATOM 0 HD13 ILE A 30 -3.960 19.630 0.749 1.00 33.14 H new ATOM 437 N LEU A 31 -3.252 17.550 -4.044 1.00 35.44 N ATOM 438 CA LEU A 31 -3.688 17.213 -5.395 1.00 14.54 C ATOM 439 C LEU A 31 -4.882 16.264 -5.361 1.00 41.13 C ATOM 440 O LEU A 31 -5.791 16.362 -6.187 1.00 23.24 O ATOM 441 CB LEU A 31 -2.539 16.579 -6.179 1.00 71.34 C ATOM 442 CG LEU A 31 -1.576 17.550 -6.863 1.00 0.12 C ATOM 443 CD1 LEU A 31 -0.307 16.830 -7.291 1.00 44.41 C ATOM 444 CD2 LEU A 31 -2.245 18.212 -8.058 1.00 53.05 C ATOM 0 H LEU A 31 -2.267 17.361 -3.859 1.00 35.44 H new ATOM 0 HA LEU A 31 -3.994 18.133 -5.892 1.00 14.54 H new ATOM 0 HB2 LEU A 31 -1.966 15.949 -5.499 1.00 71.34 H new ATOM 0 HB3 LEU A 31 -2.963 15.923 -6.939 1.00 71.34 H new ATOM 0 HG LEU A 31 -1.305 18.327 -6.148 1.00 0.12 H new ATOM 0 HD11 LEU A 31 0.366 17.537 -7.776 1.00 44.41 H new ATOM 0 HD12 LEU A 31 0.183 16.404 -6.415 1.00 44.41 H new ATOM 0 HD13 LEU A 31 -0.559 16.032 -7.989 1.00 44.41 H new ATOM 0 HD21 LEU A 31 -1.545 18.900 -8.532 1.00 53.05 H new ATOM 0 HD22 LEU A 31 -2.546 17.449 -8.775 1.00 53.05 H new ATOM 0 HD23 LEU A 31 -3.124 18.763 -7.724 1.00 53.05 H new ATOM 456 N THR A 32 -4.875 15.346 -4.400 1.00 25.21 N ATOM 457 CA THR A 32 -5.956 14.380 -4.258 1.00 32.53 C ATOM 458 C THR A 32 -6.991 14.857 -3.245 1.00 5.11 C ATOM 459 O THR A 32 -8.189 14.627 -3.411 1.00 32.14 O ATOM 460 CB THR A 32 -5.425 13.001 -3.821 1.00 4.54 C ATOM 461 OG1 THR A 32 -6.513 12.084 -3.663 1.00 63.15 O ATOM 462 CG2 THR A 32 -4.652 13.109 -2.514 1.00 74.24 C ATOM 0 H THR A 32 -4.132 15.252 -3.708 1.00 25.21 H new ATOM 0 HA THR A 32 -6.426 14.287 -5.237 1.00 32.53 H new ATOM 0 HB THR A 32 -4.751 12.634 -4.595 1.00 4.54 H new ATOM 0 HG1 THR A 32 -6.167 11.210 -3.387 1.00 63.15 H new ATOM 0 HG21 THR A 32 -4.287 12.124 -2.225 1.00 74.24 H new ATOM 0 HG22 THR A 32 -3.807 13.785 -2.646 1.00 74.24 H new ATOM 0 HG23 THR A 32 -5.308 13.496 -1.734 1.00 74.24 H new ATOM 470 N LEU A 33 -6.521 15.524 -2.196 1.00 62.42 N ATOM 471 CA LEU A 33 -7.406 16.035 -1.156 1.00 10.24 C ATOM 472 C LEU A 33 -7.962 14.897 -0.306 1.00 12.01 C ATOM 473 O LEU A 33 -8.451 13.896 -0.828 1.00 3.23 O ATOM 474 CB LEU A 33 -8.555 16.829 -1.780 1.00 62.35 C ATOM 475 CG LEU A 33 -8.814 18.214 -1.188 1.00 2.32 C ATOM 476 CD1 LEU A 33 -9.282 19.178 -2.267 1.00 63.34 C ATOM 477 CD2 LEU A 33 -9.837 18.131 -0.065 1.00 13.13 C ATOM 0 H LEU A 33 -5.532 15.723 -2.044 1.00 62.42 H new ATOM 0 HA LEU A 33 -6.825 16.695 -0.512 1.00 10.24 H new ATOM 0 HB2 LEU A 33 -8.354 16.943 -2.845 1.00 62.35 H new ATOM 0 HB3 LEU A 33 -9.468 16.241 -1.689 1.00 62.35 H new ATOM 0 HG LEU A 33 -7.879 18.591 -0.774 1.00 2.32 H new ATOM 0 HD11 LEU A 33 -9.461 20.159 -1.826 1.00 63.34 H new ATOM 0 HD12 LEU A 33 -8.516 19.261 -3.038 1.00 63.34 H new ATOM 0 HD13 LEU A 33 -10.205 18.806 -2.712 1.00 63.34 H new ATOM 0 HD21 LEU A 33 -10.009 19.126 0.345 1.00 13.13 H new ATOM 0 HD22 LEU A 33 -10.774 17.732 -0.455 1.00 13.13 H new ATOM 0 HD23 LEU A 33 -9.462 17.475 0.721 1.00 13.13 H new