USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 150 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 143:sc= 0.0429 (180deg=0) USER MOD Single : A 1 SER OG : rot -100:sc=-0.00416 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.182 USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.0164 (180deg=-0.154) USER MOD Single : A 16 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.42) USER MOD Single : A 18 TYR OH : rot 15:sc= -0.376 USER MOD Single : A 20 ASN : amide:sc= -0.0211 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.628 -1.975 -7.386 1.00 0.00 N ATOM 2 CA SER A 1 0.006 -1.648 -6.132 1.00 0.00 C ATOM 3 C SER A 1 0.793 -2.866 -5.633 1.00 0.00 C ATOM 4 O SER A 1 0.325 -3.998 -5.777 1.00 0.00 O ATOM 5 CB SER A 1 -1.064 -1.233 -5.116 1.00 0.00 C ATOM 6 OG SER A 1 -0.501 -0.901 -3.869 1.00 0.00 O ATOM 0 H1 SER A 1 -1.564 -1.523 -7.430 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.040 -1.632 -8.172 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.738 -3.006 -7.461 1.00 0.00 H new ATOM 0 HA SER A 1 0.698 -0.816 -6.264 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.620 -0.379 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.778 -2.047 -4.987 1.00 0.00 H new ATOM 0 HG SER A 1 -0.600 -1.657 -3.254 1.00 0.00 H new ATOM 14 N PRO A 2 2.012 -2.661 -5.089 1.00 0.00 N ATOM 15 CA PRO A 2 2.835 -3.745 -4.561 1.00 0.00 C ATOM 16 C PRO A 2 2.473 -4.125 -3.102 1.00 0.00 C ATOM 17 O PRO A 2 2.548 -3.289 -2.194 1.00 0.00 O ATOM 18 CB PRO A 2 4.241 -3.168 -4.629 1.00 0.00 C ATOM 19 CG PRO A 2 4.068 -1.695 -4.457 1.00 0.00 C ATOM 20 CD PRO A 2 2.686 -1.352 -4.959 1.00 0.00 C ATOM 0 HA PRO A 2 2.701 -4.669 -5.124 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.876 -3.584 -3.847 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.716 -3.400 -5.582 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.179 -1.413 -3.410 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.828 -1.149 -5.016 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.159 -0.700 -4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.728 -0.829 -5.914 1.00 0.00 H new ATOM 28 N PRO A 3 2.067 -5.393 -2.875 1.00 0.00 N ATOM 29 CA PRO A 3 1.695 -5.904 -1.538 1.00 0.00 C ATOM 30 C PRO A 3 2.776 -5.787 -0.396 1.00 0.00 C ATOM 31 O PRO A 3 2.406 -5.548 0.757 1.00 0.00 O ATOM 32 CB PRO A 3 1.277 -7.354 -1.779 1.00 0.00 C ATOM 33 CG PRO A 3 0.992 -7.434 -3.242 1.00 0.00 C ATOM 34 CD PRO A 3 1.879 -6.424 -3.912 1.00 0.00 C ATOM 0 HA PRO A 3 0.903 -5.273 -1.135 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.069 -8.046 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.397 -7.615 -1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.192 -8.436 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.058 -7.221 -3.444 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.828 -6.863 -4.218 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.414 -6.013 -4.808 1.00 0.00 H new ATOM 42 N PRO A 4 4.086 -6.042 -0.639 1.00 0.00 N ATOM 43 CA PRO A 4 5.113 -5.792 0.376 1.00 0.00 C ATOM 44 C PRO A 4 5.278 -4.288 0.598 1.00 0.00 C ATOM 45 O PRO A 4 5.879 -3.591 -0.217 1.00 0.00 O ATOM 46 CB PRO A 4 6.399 -6.384 -0.222 1.00 0.00 C ATOM 47 CG PRO A 4 5.954 -7.211 -1.376 1.00 0.00 C ATOM 48 CD PRO A 4 4.650 -6.625 -1.841 1.00 0.00 C ATOM 0 HA PRO A 4 4.862 -6.233 1.341 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.082 -5.597 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.932 -6.988 0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.695 -7.193 -2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.828 -8.253 -1.082 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.802 -5.874 -2.616 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.995 -7.389 -2.261 1.00 0.00 H new ATOM 56 N ARG A 5 4.719 -3.791 1.661 1.00 0.00 N ATOM 57 CA ARG A 5 4.729 -2.372 1.919 1.00 0.00 C ATOM 58 C ARG A 5 5.848 -1.993 2.900 1.00 0.00 C ATOM 59 O ARG A 5 6.724 -2.829 3.197 1.00 0.00 O ATOM 60 CB ARG A 5 3.370 -1.932 2.448 1.00 0.00 C ATOM 61 CG ARG A 5 3.002 -2.451 3.831 1.00 0.00 C ATOM 62 CD ARG A 5 1.714 -1.818 4.316 1.00 0.00 C ATOM 63 NE ARG A 5 1.789 -0.355 4.263 1.00 0.00 N ATOM 64 CZ ARG A 5 0.988 0.484 4.881 1.00 0.00 C ATOM 65 NH1 ARG A 5 0.080 0.035 5.743 1.00 0.00 N ATOM 66 NH2 ARG A 5 1.121 1.790 4.664 1.00 0.00 N ATOM 0 H ARG A 5 4.245 -4.348 2.372 1.00 0.00 H new ATOM 0 HA ARG A 5 4.927 -1.852 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.344 -0.843 2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.604 -2.255 1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.891 -3.535 3.800 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.807 -2.233 4.533 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.882 -2.164 3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.511 -2.137 5.338 1.00 0.00 H new ATOM 0 HE ARG A 5 2.532 0.050 3.693 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.003 -0.965 5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.539 0.691 6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.839 2.130 4.024 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.505 2.451 5.138 1.00 0.00 H new ATOM 80 N GLY A 6 5.843 -0.748 3.375 1.00 0.00 N ATOM 81 CA GLY A 6 6.851 -0.312 4.331 1.00 0.00 C ATOM 82 C GLY A 6 6.897 1.207 4.538 1.00 0.00 C ATOM 83 O GLY A 6 7.977 1.766 4.732 1.00 0.00 O ATOM 0 H GLY A 6 5.161 -0.035 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.660 -0.794 5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.830 -0.652 3.993 1.00 0.00 H new ATOM 87 N SER A 7 5.729 1.854 4.487 1.00 0.00 N ATOM 88 CA SER A 7 5.561 3.299 4.706 1.00 0.00 C ATOM 89 C SER A 7 6.357 4.109 3.659 1.00 0.00 C ATOM 90 O SER A 7 7.529 4.445 3.863 1.00 0.00 O ATOM 91 CB SER A 7 5.964 3.679 6.152 1.00 0.00 C ATOM 92 OG SER A 7 5.457 4.958 6.551 1.00 0.00 O ATOM 0 H SER A 7 4.850 1.378 4.287 1.00 0.00 H new ATOM 0 HA SER A 7 4.508 3.550 4.579 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.596 2.917 6.839 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.051 3.683 6.232 1.00 0.00 H new ATOM 0 HG SER A 7 5.738 5.149 7.470 1.00 0.00 H new ATOM 98 N SER A 8 5.749 4.364 2.518 1.00 0.00 N ATOM 99 CA SER A 8 6.409 5.072 1.425 1.00 0.00 C ATOM 100 C SER A 8 5.362 5.666 0.475 1.00 0.00 C ATOM 101 O SER A 8 4.375 5.011 0.167 1.00 0.00 O ATOM 102 CB SER A 8 7.308 4.096 0.621 1.00 0.00 C ATOM 103 OG SER A 8 8.277 3.451 1.452 1.00 0.00 O ATOM 0 H SER A 8 4.787 4.090 2.317 1.00 0.00 H new ATOM 0 HA SER A 8 7.018 5.869 1.852 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.685 3.343 0.139 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.818 4.643 -0.172 1.00 0.00 H new ATOM 0 HG SER A 8 8.822 2.844 0.909 1.00 0.00 H new ATOM 109 N PRO A 9 5.551 6.913 0.006 1.00 0.00 N ATOM 110 CA PRO A 9 4.662 7.512 -0.994 1.00 0.00 C ATOM 111 C PRO A 9 4.668 6.700 -2.295 1.00 0.00 C ATOM 112 O PRO A 9 3.661 6.621 -3.009 1.00 0.00 O ATOM 113 CB PRO A 9 5.234 8.916 -1.228 1.00 0.00 C ATOM 114 CG PRO A 9 6.588 8.913 -0.598 1.00 0.00 C ATOM 115 CD PRO A 9 6.586 7.852 0.458 1.00 0.00 C ATOM 0 HA PRO A 9 3.625 7.536 -0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.299 9.140 -2.293 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.596 9.678 -0.780 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.358 8.712 -1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.812 9.887 -0.163 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.559 7.367 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.352 8.264 1.439 1.00 0.00 H new ATOM 123 N GLY A 10 5.793 6.087 -2.585 1.00 0.00 N ATOM 124 CA GLY A 10 5.886 5.253 -3.738 1.00 0.00 C ATOM 125 C GLY A 10 5.454 3.848 -3.408 1.00 0.00 C ATOM 126 O GLY A 10 6.011 3.226 -2.502 1.00 0.00 O ATOM 0 H GLY A 10 6.648 6.156 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.261 5.654 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.911 5.247 -4.108 1.00 0.00 H new ATOM 130 N GLY A 11 4.420 3.379 -4.079 1.00 0.00 N ATOM 131 CA GLY A 11 3.938 2.022 -3.900 1.00 0.00 C ATOM 132 C GLY A 11 3.077 1.827 -2.665 1.00 0.00 C ATOM 133 O GLY A 11 1.904 1.496 -2.772 1.00 0.00 O ATOM 0 H GLY A 11 3.892 3.924 -4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.363 1.733 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.793 1.349 -3.843 1.00 0.00 H new ATOM 137 N ASP A 12 3.659 2.062 -1.510 1.00 0.00 N ATOM 138 CA ASP A 12 2.999 1.870 -0.203 1.00 0.00 C ATOM 139 C ASP A 12 1.777 2.785 -0.045 1.00 0.00 C ATOM 140 O ASP A 12 0.793 2.423 0.591 1.00 0.00 O ATOM 141 CB ASP A 12 4.009 2.102 0.913 1.00 0.00 C ATOM 142 CG ASP A 12 3.451 1.970 2.309 1.00 0.00 C ATOM 143 OD1 ASP A 12 2.848 2.925 2.831 1.00 0.00 O ATOM 144 OD2 ASP A 12 3.694 0.945 2.947 1.00 0.00 O ATOM 0 H ASP A 12 4.619 2.398 -1.433 1.00 0.00 H new ATOM 0 HA ASP A 12 2.633 0.845 -0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.828 1.393 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.433 3.100 0.799 1.00 0.00 H new ATOM 149 N LYS A 13 1.836 3.962 -0.639 1.00 0.00 N ATOM 150 CA LYS A 13 0.686 4.855 -0.651 1.00 0.00 C ATOM 151 C LYS A 13 -0.463 4.211 -1.418 1.00 0.00 C ATOM 152 O LYS A 13 -1.619 4.287 -1.019 1.00 0.00 O ATOM 153 CB LYS A 13 1.042 6.199 -1.283 1.00 0.00 C ATOM 154 CG LYS A 13 -0.131 7.161 -1.407 1.00 0.00 C ATOM 155 CD LYS A 13 -0.736 7.478 -0.051 1.00 0.00 C ATOM 156 CE LYS A 13 -1.871 8.471 -0.165 1.00 0.00 C ATOM 157 NZ LYS A 13 -1.416 9.799 -0.628 1.00 0.00 N ATOM 0 H LYS A 13 2.661 4.323 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 13 0.381 5.032 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.824 6.672 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.459 6.022 -2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.202 8.083 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.893 6.726 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.101 6.559 0.409 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.035 7.880 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.619 8.085 -0.857 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.358 8.575 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.185 10.489 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.594 10.100 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.148 9.744 -1.631 1.00 0.00 H new ATOM 171 N LEU A 14 -0.122 3.535 -2.492 1.00 0.00 N ATOM 172 CA LEU A 14 -1.098 2.860 -3.319 1.00 0.00 C ATOM 173 C LEU A 14 -1.646 1.653 -2.590 1.00 0.00 C ATOM 174 O LEU A 14 -2.743 1.211 -2.859 1.00 0.00 O ATOM 175 CB LEU A 14 -0.511 2.430 -4.681 1.00 0.00 C ATOM 176 CG LEU A 14 -0.264 3.518 -5.745 1.00 0.00 C ATOM 177 CD1 LEU A 14 0.752 4.565 -5.293 1.00 0.00 C ATOM 178 CD2 LEU A 14 0.179 2.876 -7.046 1.00 0.00 C ATOM 0 H LEU A 14 0.840 3.437 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.902 3.568 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.438 1.929 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.182 1.688 -5.113 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.207 4.043 -5.897 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.886 5.306 -6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.390 5.057 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.706 4.080 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.352 3.650 -7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.101 2.319 -6.881 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.597 2.197 -7.400 1.00 0.00 H new ATOM 190 N TRP A 15 -0.857 1.117 -1.671 1.00 0.00 N ATOM 191 CA TRP A 15 -1.255 -0.021 -0.843 1.00 0.00 C ATOM 192 C TRP A 15 -2.445 0.419 -0.012 1.00 0.00 C ATOM 193 O TRP A 15 -3.496 -0.247 0.048 1.00 0.00 O ATOM 194 CB TRP A 15 -0.106 -0.379 0.096 1.00 0.00 C ATOM 195 CG TRP A 15 -0.151 -1.706 0.762 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.677 -2.722 0.505 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.038 -2.162 1.784 1.00 0.00 C ATOM 198 NE1 TRP A 15 0.397 -3.783 1.313 1.00 0.00 N ATOM 199 CE2 TRP A 15 -0.663 -3.471 2.102 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.097 -1.597 2.456 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -1.320 -4.217 3.073 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -2.747 -2.322 3.399 1.00 0.00 C ATOM 203 CH2 TRP A 15 -2.366 -3.616 3.708 1.00 0.00 C ATOM 0 H TRP A 15 0.084 1.458 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.504 -0.884 -1.461 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.823 -0.319 -0.471 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.056 0.385 0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.459 -2.705 -0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.902 -4.669 1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.407 -0.586 2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.016 -5.225 3.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -3.582 -1.879 3.922 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.908 -4.160 4.467 1.00 0.00 H new ATOM 214 N GLN A 16 -2.282 1.589 0.567 1.00 0.00 N ATOM 215 CA GLN A 16 -3.265 2.225 1.425 1.00 0.00 C ATOM 216 C GLN A 16 -4.510 2.629 0.662 1.00 0.00 C ATOM 217 O GLN A 16 -5.519 2.991 1.250 1.00 0.00 O ATOM 218 CB GLN A 16 -2.637 3.441 2.093 1.00 0.00 C ATOM 219 CG GLN A 16 -1.567 3.068 3.086 1.00 0.00 C ATOM 220 CD GLN A 16 -2.159 2.372 4.286 1.00 0.00 C ATOM 221 OE1 GLN A 16 -2.304 1.161 4.301 1.00 0.00 O ATOM 222 NE2 GLN A 16 -2.480 3.125 5.303 1.00 0.00 N ATOM 0 H GLN A 16 -1.434 2.144 0.451 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.574 1.503 2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.208 4.090 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.413 4.014 2.599 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.835 2.417 2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.036 3.964 3.407 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.344 4.135 5.253 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.867 2.704 6.148 1.00 0.00 H new ATOM 231 N ILE A 17 -4.430 2.556 -0.637 1.00 0.00 N ATOM 232 CA ILE A 17 -5.514 2.912 -1.505 1.00 0.00 C ATOM 233 C ILE A 17 -5.958 1.643 -2.296 1.00 0.00 C ATOM 234 O ILE A 17 -6.660 1.706 -3.302 1.00 0.00 O ATOM 235 CB ILE A 17 -5.073 4.122 -2.447 1.00 0.00 C ATOM 236 CG1 ILE A 17 -4.611 5.337 -1.600 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.175 4.570 -3.399 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.667 5.903 -0.659 1.00 0.00 C ATOM 0 H ILE A 17 -3.594 2.242 -1.130 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.376 3.262 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.246 3.746 -3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.742 5.042 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.285 6.129 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.813 5.395 -4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.460 3.738 -4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.041 4.898 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.250 6.748 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.529 6.235 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.978 5.131 0.045 1.00 0.00 H new ATOM 250 N TYR A 18 -5.601 0.480 -1.775 1.00 0.00 N ATOM 251 CA TYR A 18 -5.906 -0.771 -2.457 1.00 0.00 C ATOM 252 C TYR A 18 -6.268 -1.918 -1.487 1.00 0.00 C ATOM 253 O TYR A 18 -7.260 -2.622 -1.697 1.00 0.00 O ATOM 254 CB TYR A 18 -4.745 -1.095 -3.430 1.00 0.00 C ATOM 255 CG TYR A 18 -4.103 -2.454 -3.369 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.133 -2.710 -2.437 1.00 0.00 C ATOM 257 CD2 TYR A 18 -4.405 -3.436 -4.290 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.466 -3.911 -2.405 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.761 -4.650 -4.263 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.790 -4.883 -3.322 1.00 0.00 C ATOM 261 OH TYR A 18 -2.126 -6.081 -3.316 1.00 0.00 O ATOM 0 H TYR A 18 -5.104 0.374 -0.890 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.817 -0.654 -3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.116 -0.951 -4.445 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.963 -0.353 -3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.886 -1.950 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.157 -3.248 -5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.697 -4.089 -1.668 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.018 -5.417 -4.979 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.635 -6.179 -2.473 1.00 0.00 H new ATOM 271 N LEU A 19 -5.497 -2.086 -0.429 1.00 0.00 N ATOM 272 CA LEU A 19 -5.767 -3.138 0.560 1.00 0.00 C ATOM 273 C LEU A 19 -6.325 -2.585 1.840 1.00 0.00 C ATOM 274 O LEU A 19 -6.795 -3.331 2.692 1.00 0.00 O ATOM 275 CB LEU A 19 -4.522 -3.950 0.866 1.00 0.00 C ATOM 276 CG LEU A 19 -4.309 -5.223 0.068 1.00 0.00 C ATOM 277 CD1 LEU A 19 -2.975 -5.834 0.445 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.422 -6.207 0.367 1.00 0.00 C ATOM 0 H LEU A 19 -4.678 -1.514 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.516 -3.789 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.654 -3.308 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.543 -4.214 1.923 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.315 -4.989 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.819 -6.749 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.175 -5.127 0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.969 -6.066 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.265 -7.120 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.422 -6.444 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.381 -5.766 0.094 1.00 0.00 H new ATOM 290 N ASN A 20 -6.246 -1.311 1.981 1.00 0.00 N ATOM 291 CA ASN A 20 -6.756 -0.634 3.141 1.00 0.00 C ATOM 292 C ASN A 20 -8.006 0.108 2.772 1.00 0.00 C ATOM 293 O ASN A 20 -9.102 -0.289 3.218 1.00 0.00 O ATOM 294 CB ASN A 20 -5.699 0.298 3.744 1.00 0.00 C ATOM 295 CG ASN A 20 -6.255 1.257 4.793 1.00 0.00 C ATOM 296 OD1 ASN A 20 -6.323 0.935 5.976 1.00 0.00 O ATOM 297 ND2 ASN A 20 -6.617 2.443 4.377 1.00 0.00 N ATOM 298 OXT ASN A 20 -7.929 1.035 1.982 1.00 0.00 O ATOM 0 H ASN A 20 -5.821 -0.692 1.291 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.001 -1.368 3.908 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.911 -0.305 4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.238 0.876 2.943 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.968 3.132 5.042 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -6.548 2.679 3.387 1.00 0.00 H new TER 305 ASN A 20