USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 10 SER OG : rot 180:sc= -0.0923 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= -0.0839 (180deg=-0.482) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 28:sc= -0.798 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -152:sc= -4.82! (180deg=-6.37!) USER MOD Single : A 28 TYR OH : rot -38:sc= 1.3 USER MOD Single : A 30 ASN : amide:sc= -11! C(o=-11!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 3.450 -4.769 -5.822 1.00 1.00 N ATOM 50 CA CYS A 5 3.573 -3.580 -4.986 1.00 1.00 C ATOM 51 C CYS A 5 2.348 -2.683 -5.130 1.00 1.00 C ATOM 52 O CYS A 5 1.328 -3.093 -5.684 1.00 1.00 O ATOM 53 CB CYS A 5 4.835 -2.800 -5.358 1.00 1.00 C ATOM 54 SG CYS A 5 6.337 -3.825 -5.474 1.00 1.00 S ATOM 0 HA CYS A 5 3.644 -3.903 -3.947 1.00 1.00 H new ATOM 0 HB2 CYS A 5 4.673 -2.303 -6.314 1.00 1.00 H new ATOM 0 HB3 CYS A 5 4.998 -2.019 -4.616 1.00 1.00 H new ATOM 59 N LEU A 6 2.455 -1.456 -4.629 1.00 1.00 N ATOM 60 CA LEU A 6 1.355 -0.503 -4.704 1.00 1.00 C ATOM 61 C LEU A 6 1.872 0.934 -4.651 1.00 1.00 C ATOM 62 O LEU A 6 2.349 1.389 -3.611 1.00 1.00 O ATOM 63 CB LEU A 6 0.368 -0.746 -3.561 1.00 1.00 C ATOM 64 CG LEU A 6 -0.794 -1.678 -3.903 1.00 1.00 C ATOM 65 CD1 LEU A 6 -0.471 -3.107 -3.495 1.00 1.00 C ATOM 66 CD2 LEU A 6 -2.075 -1.206 -3.229 1.00 1.00 C ATOM 0 H LEU A 6 3.292 -1.099 -4.167 1.00 1.00 H new ATOM 0 HA LEU A 6 0.844 -0.649 -5.656 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.912 -1.163 -2.713 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.037 0.214 -3.240 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.946 -1.655 -4.982 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.310 -3.756 -3.746 1.00 1.00 H new ATOM 0 HD12 LEU A 6 0.420 -3.444 -4.025 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.291 -3.147 -2.421 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.891 -1.882 -3.484 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.936 -1.198 -2.148 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.317 -0.200 -3.571 1.00 1.00 H new ATOM 78 N PRO A 7 1.781 1.675 -5.771 1.00 1.00 N ATOM 79 CA PRO A 7 2.241 3.066 -5.833 1.00 1.00 C ATOM 80 C PRO A 7 1.441 3.979 -4.920 1.00 1.00 C ATOM 81 O PRO A 7 0.451 3.566 -4.315 1.00 1.00 O ATOM 82 CB PRO A 7 2.029 3.459 -7.298 1.00 1.00 C ATOM 83 CG PRO A 7 1.008 2.503 -7.812 1.00 1.00 C ATOM 84 CD PRO A 7 1.224 1.221 -7.059 1.00 1.00 C ATOM 0 HA PRO A 7 3.275 3.162 -5.502 1.00 1.00 H new ATOM 0 HB2 PRO A 7 1.683 4.489 -7.384 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.958 3.386 -7.864 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -0.000 2.885 -7.651 1.00 1.00 H new ATOM 0 HG3 PRO A 7 1.123 2.349 -8.885 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.292 0.672 -6.923 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.912 0.557 -7.583 1.00 1.00 H new ATOM 92 N ARG A 8 1.886 5.222 -4.819 1.00 1.00 N ATOM 93 CA ARG A 8 1.235 6.201 -3.980 1.00 1.00 C ATOM 94 C ARG A 8 -0.133 6.578 -4.540 1.00 1.00 C ATOM 95 O ARG A 8 -0.316 7.667 -5.085 1.00 1.00 O ATOM 96 CB ARG A 8 2.109 7.450 -3.844 1.00 1.00 C ATOM 97 CG ARG A 8 3.004 7.435 -2.615 1.00 1.00 C ATOM 98 CD ARG A 8 3.796 8.726 -2.484 1.00 1.00 C ATOM 99 NE ARG A 8 2.926 9.888 -2.309 1.00 1.00 N ATOM 100 CZ ARG A 8 2.402 10.586 -3.315 1.00 1.00 C ATOM 101 NH1 ARG A 8 2.653 10.245 -4.574 1.00 1.00 N ATOM 102 NH2 ARG A 8 1.623 11.628 -3.061 1.00 1.00 N ATOM 0 H ARG A 8 2.705 5.574 -5.316 1.00 1.00 H new ATOM 0 HA ARG A 8 1.092 5.759 -2.994 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.730 7.547 -4.734 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.467 8.330 -3.805 1.00 1.00 H new ATOM 0 HG2 ARG A 8 2.395 7.289 -1.723 1.00 1.00 H new ATOM 0 HG3 ARG A 8 3.691 6.591 -2.674 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.475 8.650 -1.634 1.00 1.00 H new ATOM 0 HD3 ARG A 8 4.412 8.865 -3.372 1.00 1.00 H new ATOM 0 HE ARG A 8 2.707 10.182 -1.357 1.00 1.00 H new ATOM 0 HH11 ARG A 8 3.251 9.444 -4.776 1.00 1.00 H new ATOM 0 HH12 ARG A 8 2.248 10.785 -5.339 1.00 1.00 H new ATOM 0 HH21 ARG A 8 1.426 11.894 -2.096 1.00 1.00 H new ATOM 0 HH22 ARG A 8 1.221 12.164 -3.830 1.00 1.00 H new ATOM 116 N GLY A 9 -1.091 5.666 -4.403 1.00 1.00 N ATOM 117 CA GLY A 9 -2.431 5.917 -4.899 1.00 1.00 C ATOM 118 C GLY A 9 -3.348 4.722 -4.729 1.00 1.00 C ATOM 119 O GLY A 9 -4.546 4.878 -4.493 1.00 1.00 O ATOM 0 H GLY A 9 -0.962 4.758 -3.957 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.855 6.773 -4.374 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.380 6.184 -5.955 1.00 1.00 H new ATOM 123 N SER A 10 -2.784 3.525 -4.849 1.00 1.00 N ATOM 124 CA SER A 10 -3.558 2.297 -4.708 1.00 1.00 C ATOM 125 C SER A 10 -3.841 1.998 -3.239 1.00 1.00 C ATOM 126 O SER A 10 -2.953 2.101 -2.392 1.00 1.00 O ATOM 127 CB SER A 10 -2.813 1.124 -5.346 1.00 1.00 C ATOM 128 OG SER A 10 -3.670 0.009 -5.522 1.00 1.00 O ATOM 0 H SER A 10 -1.793 3.379 -5.044 1.00 1.00 H new ATOM 0 HA SER A 10 -4.510 2.435 -5.221 1.00 1.00 H new ATOM 0 HB2 SER A 10 -2.406 1.429 -6.310 1.00 1.00 H new ATOM 0 HB3 SER A 10 -1.968 0.841 -4.718 1.00 1.00 H new ATOM 0 HG SER A 10 -3.170 -0.727 -5.933 1.00 1.00 H new ATOM 134 N LYS A 11 -5.083 1.631 -2.944 1.00 1.00 N ATOM 135 CA LYS A 11 -5.486 1.320 -1.582 1.00 1.00 C ATOM 136 C LYS A 11 -4.848 0.018 -1.106 1.00 1.00 C ATOM 137 O LYS A 11 -4.504 -0.846 -1.913 1.00 1.00 O ATOM 138 CB LYS A 11 -7.010 1.217 -1.489 1.00 1.00 C ATOM 139 CG LYS A 11 -7.630 0.358 -2.579 1.00 1.00 C ATOM 140 CD LYS A 11 -8.216 1.208 -3.695 1.00 1.00 C ATOM 141 CE LYS A 11 -9.693 1.484 -3.469 1.00 1.00 C ATOM 142 NZ LYS A 11 -10.460 1.486 -4.745 1.00 1.00 N ATOM 0 H LYS A 11 -5.829 1.542 -3.634 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.142 2.128 -0.937 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.279 0.805 -0.516 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.437 2.218 -1.540 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.874 -0.312 -2.989 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.412 -0.268 -2.149 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -7.674 2.152 -3.758 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.082 0.699 -4.650 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -10.105 0.729 -2.799 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.810 2.448 -2.974 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -11.463 1.678 -4.547 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -10.084 2.223 -5.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -10.370 0.558 -5.206 1.00 1.00 H new ATOM 156 N CYS A 12 -4.694 -0.116 0.208 1.00 1.00 N ATOM 157 CA CYS A 12 -4.098 -1.316 0.786 1.00 1.00 C ATOM 158 C CYS A 12 -4.600 -1.549 2.209 1.00 1.00 C ATOM 159 O CYS A 12 -3.828 -1.903 3.099 1.00 1.00 O ATOM 160 CB CYS A 12 -2.570 -1.209 0.779 1.00 1.00 C ATOM 161 SG CYS A 12 -1.910 0.173 1.769 1.00 1.00 S ATOM 0 H CYS A 12 -4.973 0.589 0.891 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.398 -2.167 0.175 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.150 -2.142 1.154 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -2.230 -1.098 -0.251 1.00 1.00 H new ATOM 166 N LEU A 13 -5.898 -1.355 2.416 1.00 1.00 N ATOM 167 CA LEU A 13 -6.496 -1.550 3.732 1.00 1.00 C ATOM 168 C LEU A 13 -6.512 -3.029 4.105 1.00 1.00 C ATOM 169 O LEU A 13 -5.714 -3.480 4.926 1.00 1.00 O ATOM 170 CB LEU A 13 -7.920 -0.985 3.759 1.00 1.00 C ATOM 171 CG LEU A 13 -8.170 0.087 4.821 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.614 0.562 4.772 1.00 1.00 C ATOM 173 CD2 LEU A 13 -7.828 -0.444 6.205 1.00 1.00 C ATOM 0 H LEU A 13 -6.555 -1.064 1.692 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.890 -1.016 4.464 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.146 -0.564 2.779 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -8.618 -1.806 3.922 1.00 1.00 H new ATOM 0 HG LEU A 13 -7.523 0.938 4.610 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -9.772 1.324 5.535 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -9.825 0.983 3.789 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -10.281 -0.280 4.957 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -8.012 0.332 6.948 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -8.449 -1.312 6.425 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.777 -0.733 6.234 1.00 1.00 H new ATOM 185 N GLY A 14 -7.424 -3.780 3.495 1.00 1.00 N ATOM 186 CA GLY A 14 -7.521 -5.199 3.776 1.00 1.00 C ATOM 187 C GLY A 14 -6.526 -6.019 2.982 1.00 1.00 C ATOM 188 O GLY A 14 -6.201 -7.147 3.354 1.00 1.00 O ATOM 0 H GLY A 14 -8.096 -3.431 2.812 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -7.357 -5.367 4.840 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -8.531 -5.542 3.551 1.00 1.00 H new ATOM 192 N GLU A 15 -6.047 -5.449 1.883 1.00 1.00 N ATOM 193 CA GLU A 15 -5.087 -6.114 1.015 1.00 1.00 C ATOM 194 C GLU A 15 -3.987 -6.814 1.802 1.00 1.00 C ATOM 195 O GLU A 15 -3.333 -6.212 2.654 1.00 1.00 O ATOM 196 CB GLU A 15 -4.464 -5.100 0.058 1.00 1.00 C ATOM 197 CG GLU A 15 -4.886 -5.310 -1.379 1.00 1.00 C ATOM 198 CD GLU A 15 -3.715 -5.590 -2.302 1.00 1.00 C ATOM 199 OE1 GLU A 15 -2.951 -4.647 -2.595 1.00 1.00 O ATOM 200 OE2 GLU A 15 -3.563 -6.753 -2.731 1.00 1.00 O ATOM 0 H GLU A 15 -6.313 -4.515 1.570 1.00 1.00 H new ATOM 0 HA GLU A 15 -5.629 -6.876 0.454 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -4.744 -4.094 0.370 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -3.378 -5.164 0.125 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -5.588 -6.142 -1.428 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -5.416 -4.424 -1.730 1.00 1.00 H new ATOM 207 N ASN A 16 -3.774 -8.085 1.488 1.00 1.00 N ATOM 208 CA ASN A 16 -2.738 -8.867 2.140 1.00 1.00 C ATOM 209 C ASN A 16 -1.425 -8.756 1.369 1.00 1.00 C ATOM 210 O ASN A 16 -0.396 -9.276 1.799 1.00 1.00 O ATOM 211 CB ASN A 16 -3.162 -10.333 2.246 1.00 1.00 C ATOM 212 CG ASN A 16 -3.864 -10.639 3.555 1.00 1.00 C ATOM 213 OD1 ASN A 16 -5.088 -10.757 3.604 1.00 1.00 O ATOM 214 ND2 ASN A 16 -3.088 -10.769 4.625 1.00 1.00 N ATOM 0 H ASN A 16 -4.307 -8.595 0.784 1.00 1.00 H new ATOM 0 HA ASN A 16 -2.590 -8.472 3.145 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -3.825 -10.578 1.416 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -2.283 -10.970 2.151 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -3.503 -10.975 5.534 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -2.077 -10.663 4.538 1.00 1.00 H new ATOM 221 N LYS A 17 -1.469 -8.071 0.225 1.00 1.00 N ATOM 222 CA LYS A 17 -0.281 -7.891 -0.603 1.00 1.00 C ATOM 223 C LYS A 17 0.714 -6.951 0.071 1.00 1.00 C ATOM 224 O LYS A 17 0.337 -6.126 0.904 1.00 1.00 O ATOM 225 CB LYS A 17 -0.671 -7.341 -1.976 1.00 1.00 C ATOM 226 CG LYS A 17 0.393 -7.553 -3.042 1.00 1.00 C ATOM 227 CD LYS A 17 0.516 -9.020 -3.424 1.00 1.00 C ATOM 228 CE LYS A 17 1.771 -9.646 -2.837 1.00 1.00 C ATOM 229 NZ LYS A 17 3.010 -9.017 -3.374 1.00 1.00 N ATOM 0 H LYS A 17 -2.313 -7.634 -0.146 1.00 1.00 H new ATOM 0 HA LYS A 17 0.195 -8.863 -0.730 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -1.597 -7.817 -2.299 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -0.876 -6.274 -1.886 1.00 1.00 H new ATOM 0 HG2 LYS A 17 0.146 -6.965 -3.926 1.00 1.00 H new ATOM 0 HG3 LYS A 17 1.353 -7.190 -2.676 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -0.361 -9.563 -3.073 1.00 1.00 H new ATOM 0 HD3 LYS A 17 0.535 -9.114 -4.510 1.00 1.00 H new ATOM 0 HE2 LYS A 17 1.754 -9.545 -1.752 1.00 1.00 H new ATOM 0 HE3 LYS A 17 1.781 -10.713 -3.057 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 3.786 -9.709 -3.356 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 2.845 -8.706 -4.353 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 3.264 -8.196 -2.788 1.00 1.00 H new ATOM 243 N GLN A 18 1.984 -7.081 -0.296 1.00 1.00 N ATOM 244 CA GLN A 18 3.033 -6.242 0.273 1.00 1.00 C ATOM 245 C GLN A 18 3.547 -5.241 -0.757 1.00 1.00 C ATOM 246 O GLN A 18 3.749 -5.583 -1.923 1.00 1.00 O ATOM 247 CB GLN A 18 4.189 -7.107 0.780 1.00 1.00 C ATOM 248 CG GLN A 18 4.843 -6.569 2.042 1.00 1.00 C ATOM 249 CD GLN A 18 6.224 -7.150 2.275 1.00 1.00 C ATOM 250 OE1 GLN A 18 6.484 -8.311 1.959 1.00 1.00 O ATOM 251 NE2 GLN A 18 7.119 -6.342 2.831 1.00 1.00 N ATOM 0 H GLN A 18 2.312 -7.759 -0.984 1.00 1.00 H new ATOM 0 HA GLN A 18 2.607 -5.689 1.110 1.00 1.00 H new ATOM 0 HB2 GLN A 18 3.821 -8.115 0.973 1.00 1.00 H new ATOM 0 HB3 GLN A 18 4.942 -7.188 -0.004 1.00 1.00 H new ATOM 0 HG2 GLN A 18 4.916 -5.484 1.975 1.00 1.00 H new ATOM 0 HG3 GLN A 18 4.209 -6.793 2.900 1.00 1.00 H new ATOM 0 HE21 GLN A 18 6.860 -5.387 3.077 1.00 1.00 H new ATOM 0 HE22 GLN A 18 8.065 -6.677 3.012 1.00 1.00 H new ATOM 260 N CYS A 19 3.755 -4.003 -0.320 1.00 1.00 N ATOM 261 CA CYS A 19 4.245 -2.953 -1.205 1.00 1.00 C ATOM 262 C CYS A 19 5.699 -3.202 -1.592 1.00 1.00 C ATOM 263 O CYS A 19 6.322 -4.156 -1.123 1.00 1.00 O ATOM 264 CB CYS A 19 4.111 -1.586 -0.532 1.00 1.00 C ATOM 265 SG CYS A 19 2.413 -0.923 -0.525 1.00 1.00 S ATOM 0 H CYS A 19 3.592 -3.703 0.641 1.00 1.00 H new ATOM 0 HA CYS A 19 3.640 -2.965 -2.111 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.464 -1.663 0.496 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.764 -0.877 -1.041 1.00 1.00 H new ATOM 270 N CYS A 20 6.236 -2.340 -2.449 1.00 1.00 N ATOM 271 CA CYS A 20 7.617 -2.468 -2.898 1.00 1.00 C ATOM 272 C CYS A 20 8.588 -2.101 -1.780 1.00 1.00 C ATOM 273 O CYS A 20 8.181 -1.621 -0.722 1.00 1.00 O ATOM 274 CB CYS A 20 7.865 -1.579 -4.119 1.00 1.00 C ATOM 275 SG CYS A 20 7.831 -2.471 -5.708 1.00 1.00 S ATOM 0 H CYS A 20 5.735 -1.545 -2.846 1.00 1.00 H new ATOM 0 HA CYS A 20 7.787 -3.508 -3.176 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.112 -0.791 -4.141 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.833 -1.091 -4.009 1.00 1.00 H new ATOM 280 N LYS A 21 9.874 -2.333 -2.022 1.00 1.00 N ATOM 281 CA LYS A 21 10.903 -2.032 -1.040 1.00 1.00 C ATOM 282 C LYS A 21 11.074 -0.526 -0.870 1.00 1.00 C ATOM 283 O LYS A 21 11.427 0.180 -1.815 1.00 1.00 O ATOM 284 CB LYS A 21 12.234 -2.664 -1.453 1.00 1.00 C ATOM 285 CG LYS A 21 13.064 -3.155 -0.278 1.00 1.00 C ATOM 286 CD LYS A 21 12.700 -4.581 0.104 1.00 1.00 C ATOM 287 CE LYS A 21 11.467 -4.621 0.993 1.00 1.00 C ATOM 288 NZ LYS A 21 11.518 -5.750 1.962 1.00 1.00 N ATOM 0 H LYS A 21 10.227 -2.730 -2.893 1.00 1.00 H new ATOM 0 HA LYS A 21 10.589 -2.453 -0.085 1.00 1.00 H new ATOM 0 HB2 LYS A 21 12.037 -3.501 -2.123 1.00 1.00 H new ATOM 0 HB3 LYS A 21 12.814 -1.934 -2.017 1.00 1.00 H new ATOM 0 HG2 LYS A 21 14.123 -3.104 -0.533 1.00 1.00 H new ATOM 0 HG3 LYS A 21 12.910 -2.497 0.578 1.00 1.00 H new ATOM 0 HD2 LYS A 21 12.519 -5.166 -0.798 1.00 1.00 H new ATOM 0 HD3 LYS A 21 13.539 -5.046 0.622 1.00 1.00 H new ATOM 0 HE2 LYS A 21 11.380 -3.680 1.536 1.00 1.00 H new ATOM 0 HE3 LYS A 21 10.575 -4.715 0.373 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 10.660 -5.742 2.549 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 11.575 -6.650 1.444 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.355 -5.647 2.571 1.00 1.00 H new ATOM 302 N GLY A 22 10.820 -0.040 0.341 1.00 1.00 N ATOM 303 CA GLY A 22 10.950 1.380 0.613 1.00 1.00 C ATOM 304 C GLY A 22 9.618 2.037 0.917 1.00 1.00 C ATOM 305 O GLY A 22 9.570 3.098 1.541 1.00 1.00 O ATOM 0 H GLY A 22 10.527 -0.604 1.139 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.624 1.525 1.457 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.406 1.871 -0.247 1.00 1.00 H new ATOM 309 N THR A 23 8.533 1.408 0.476 1.00 1.00 N ATOM 310 CA THR A 23 7.196 1.939 0.703 1.00 1.00 C ATOM 311 C THR A 23 6.613 1.412 2.008 1.00 1.00 C ATOM 312 O THR A 23 7.128 0.460 2.594 1.00 1.00 O ATOM 313 CB THR A 23 6.275 1.576 -0.461 1.00 1.00 C ATOM 314 OG1 THR A 23 6.633 0.322 -1.013 1.00 1.00 O ATOM 315 CG2 THR A 23 6.296 2.594 -1.581 1.00 1.00 C ATOM 0 H THR A 23 8.555 0.529 -0.041 1.00 1.00 H new ATOM 0 HA THR A 23 7.273 3.024 0.773 1.00 1.00 H new ATOM 0 HB THR A 23 5.272 1.548 -0.036 1.00 1.00 H new ATOM 0 HG1 THR A 23 7.049 -0.233 -0.321 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.621 2.275 -2.375 1.00 1.00 H new ATOM 0 HG22 THR A 23 5.975 3.563 -1.198 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.308 2.678 -1.977 1.00 1.00 H new ATOM 323 N THR A 24 5.534 2.041 2.454 1.00 1.00 N ATOM 324 CA THR A 24 4.871 1.643 3.690 1.00 1.00 C ATOM 325 C THR A 24 3.362 1.843 3.585 1.00 1.00 C ATOM 326 O THR A 24 2.883 2.968 3.444 1.00 1.00 O ATOM 327 CB THR A 24 5.425 2.443 4.871 1.00 1.00 C ATOM 328 OG1 THR A 24 6.112 3.597 4.419 1.00 1.00 O ATOM 329 CG2 THR A 24 6.381 1.650 5.735 1.00 1.00 C ATOM 0 H THR A 24 5.098 2.831 1.978 1.00 1.00 H new ATOM 0 HA THR A 24 5.068 0.584 3.855 1.00 1.00 H new ATOM 0 HB THR A 24 4.555 2.711 5.470 1.00 1.00 H new ATOM 0 HG1 THR A 24 6.457 4.095 5.189 1.00 1.00 H new ATOM 0 HG21 THR A 24 6.736 2.276 6.553 1.00 1.00 H new ATOM 0 HG22 THR A 24 5.867 0.779 6.141 1.00 1.00 H new ATOM 0 HG23 THR A 24 7.229 1.323 5.134 1.00 1.00 H new ATOM 337 N CYS A 25 2.618 0.743 3.657 1.00 1.00 N ATOM 338 CA CYS A 25 1.163 0.797 3.571 1.00 1.00 C ATOM 339 C CYS A 25 0.566 1.378 4.850 1.00 1.00 C ATOM 340 O CYS A 25 0.998 1.048 5.955 1.00 1.00 O ATOM 341 CB CYS A 25 0.597 -0.602 3.309 1.00 1.00 C ATOM 342 SG CYS A 25 -1.218 -0.724 3.454 1.00 1.00 S ATOM 0 H CYS A 25 2.999 -0.196 3.775 1.00 1.00 H new ATOM 0 HA CYS A 25 0.892 1.449 2.741 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.891 -0.917 2.308 1.00 1.00 H new ATOM 0 HB3 CYS A 25 1.053 -1.301 4.010 1.00 1.00 H new ATOM 347 N MET A 26 -0.430 2.242 4.690 1.00 1.00 N ATOM 348 CA MET A 26 -1.090 2.868 5.829 1.00 1.00 C ATOM 349 C MET A 26 -2.461 2.245 6.072 1.00 1.00 C ATOM 350 O MET A 26 -3.227 2.020 5.135 1.00 1.00 O ATOM 351 CB MET A 26 -1.234 4.371 5.594 1.00 1.00 C ATOM 352 CG MET A 26 -1.119 5.199 6.864 1.00 1.00 C ATOM 353 SD MET A 26 0.010 6.595 6.688 1.00 1.00 S ATOM 354 CE MET A 26 -0.624 7.359 5.197 1.00 1.00 C ATOM 0 H MET A 26 -0.798 2.525 3.782 1.00 1.00 H new ATOM 0 HA MET A 26 -0.474 2.702 6.713 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.469 4.695 4.888 1.00 1.00 H new ATOM 0 HB3 MET A 26 -2.200 4.567 5.129 1.00 1.00 H new ATOM 0 HG2 MET A 26 -2.106 5.569 7.142 1.00 1.00 H new ATOM 0 HG3 MET A 26 -0.776 4.561 7.679 1.00 1.00 H new ATOM 0 HE1 MET A 26 0.184 7.881 4.684 1.00 1.00 H new ATOM 0 HE2 MET A 26 -1.034 6.591 4.541 1.00 1.00 H new ATOM 0 HE3 MET A 26 -1.408 8.070 5.458 1.00 1.00 H new ATOM 364 N PHE A 27 -2.760 1.961 7.335 1.00 1.00 N ATOM 365 CA PHE A 27 -4.027 1.357 7.706 1.00 1.00 C ATOM 366 C PHE A 27 -5.170 2.359 7.620 1.00 1.00 C ATOM 367 O PHE A 27 -6.170 2.126 6.941 1.00 1.00 O ATOM 368 CB PHE A 27 -3.942 0.791 9.123 1.00 1.00 C ATOM 369 CG PHE A 27 -4.732 -0.473 9.314 1.00 1.00 C ATOM 370 CD1 PHE A 27 -6.117 -0.449 9.296 1.00 1.00 C ATOM 371 CD2 PHE A 27 -4.088 -1.684 9.513 1.00 1.00 C ATOM 372 CE1 PHE A 27 -6.846 -1.609 9.472 1.00 1.00 C ATOM 373 CE2 PHE A 27 -4.812 -2.848 9.690 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.193 -2.810 9.669 1.00 1.00 C ATOM 0 H PHE A 27 -2.135 2.142 8.121 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.230 0.551 7.001 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.897 0.597 9.366 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.299 1.542 9.827 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -6.633 0.487 9.143 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.009 -1.719 9.530 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -7.925 -1.577 9.456 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -4.299 -3.786 9.844 1.00 1.00 H new ATOM 0 HZ PHE A 27 -6.761 -3.718 9.806 1.00 1.00 H new ATOM 384 N TYR A 28 -5.015 3.467 8.325 1.00 1.00 N ATOM 385 CA TYR A 28 -6.035 4.512 8.351 1.00 1.00 C ATOM 386 C TYR A 28 -6.135 5.229 7.008 1.00 1.00 C ATOM 387 O TYR A 28 -7.231 5.563 6.557 1.00 1.00 O ATOM 388 CB TYR A 28 -5.731 5.522 9.459 1.00 1.00 C ATOM 389 CG TYR A 28 -4.298 6.005 9.467 1.00 1.00 C ATOM 390 CD1 TYR A 28 -3.891 7.046 8.641 1.00 1.00 C ATOM 391 CD2 TYR A 28 -3.352 5.422 10.302 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.583 7.491 8.646 1.00 1.00 C ATOM 393 CE2 TYR A 28 -2.043 5.863 10.313 1.00 1.00 C ATOM 394 CZ TYR A 28 -1.663 6.896 9.484 1.00 1.00 C ATOM 395 OH TYR A 28 -0.359 7.337 9.493 1.00 1.00 O ATOM 0 H TYR A 28 -4.191 3.670 8.890 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.994 4.034 8.551 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -6.393 6.380 9.347 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -5.957 5.068 10.424 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -4.609 7.515 7.984 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -3.645 4.611 10.953 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.282 8.300 7.997 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.320 5.400 10.969 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.083 7.560 8.580 1.00 1.00 H new ATOM 405 N ALA A 29 -4.994 5.454 6.367 1.00 1.00 N ATOM 406 CA ALA A 29 -4.971 6.119 5.072 1.00 1.00 C ATOM 407 C ALA A 29 -5.536 5.202 4.000 1.00 1.00 C ATOM 408 O ALA A 29 -6.091 5.657 3.000 1.00 1.00 O ATOM 409 CB ALA A 29 -3.557 6.553 4.718 1.00 1.00 C ATOM 0 H ALA A 29 -4.076 5.186 6.722 1.00 1.00 H new ATOM 0 HA ALA A 29 -5.595 7.011 5.128 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -3.561 7.048 3.747 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -3.188 7.244 5.476 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.908 5.679 4.677 1.00 1.00 H new ATOM 415 N ASN A 30 -5.388 3.901 4.224 1.00 1.00 N ATOM 416 CA ASN A 30 -5.881 2.900 3.285 1.00 1.00 C ATOM 417 C ASN A 30 -5.258 3.092 1.904 1.00 1.00 C ATOM 418 O ASN A 30 -5.960 3.125 0.893 1.00 1.00 O ATOM 419 CB ASN A 30 -7.406 2.976 3.186 1.00 1.00 C ATOM 420 CG ASN A 30 -7.981 1.903 2.282 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.243 1.135 1.665 1.00 1.00 O ATOM 422 ND2 ASN A 30 -9.305 1.846 2.199 1.00 1.00 N ATOM 0 H ASN A 30 -4.930 3.514 5.049 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.595 1.916 3.656 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.837 2.877 4.182 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.694 3.957 2.809 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -9.749 1.145 1.606 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -9.878 2.503 2.729 1.00 1.00 H new ATOM 429 N ARG A 31 -3.936 3.218 1.869 1.00 1.00 N ATOM 430 CA ARG A 31 -3.222 3.405 0.613 1.00 1.00 C ATOM 431 C ARG A 31 -1.714 3.388 0.834 1.00 1.00 C ATOM 432 O ARG A 31 -1.212 3.941 1.813 1.00 1.00 O ATOM 433 CB ARG A 31 -3.639 4.722 -0.044 1.00 1.00 C ATOM 434 CG ARG A 31 -3.393 5.942 0.829 1.00 1.00 C ATOM 435 CD ARG A 31 -4.462 7.002 0.618 1.00 1.00 C ATOM 436 NE ARG A 31 -4.572 7.398 -0.784 1.00 1.00 N ATOM 437 CZ ARG A 31 -3.669 8.143 -1.417 1.00 1.00 C ATOM 438 NH1 ARG A 31 -2.589 8.575 -0.777 1.00 1.00 N ATOM 439 NH2 ARG A 31 -3.846 8.458 -2.693 1.00 1.00 N ATOM 0 H ARG A 31 -3.338 3.194 2.695 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.482 2.579 -0.049 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -3.094 4.840 -0.981 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.698 4.673 -0.296 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.377 5.643 1.877 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -2.413 6.362 0.602 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -5.423 6.621 0.963 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -4.229 7.877 1.225 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.389 7.085 -1.309 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -2.448 8.336 0.205 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -1.900 9.146 -1.267 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -4.674 8.129 -3.189 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -3.154 9.029 -3.178 1.00 1.00 H new ATOM 453 N CYS A 32 -0.996 2.748 -0.084 1.00 1.00 N ATOM 454 CA CYS A 32 0.456 2.657 0.009 1.00 1.00 C ATOM 455 C CYS A 32 1.098 4.031 -0.142 1.00 1.00 C ATOM 456 O CYS A 32 0.552 4.915 -0.802 1.00 1.00 O ATOM 457 CB CYS A 32 0.998 1.708 -1.061 1.00 1.00 C ATOM 458 SG CYS A 32 2.675 1.081 -0.718 1.00 1.00 S ATOM 0 H CYS A 32 -1.396 2.285 -0.900 1.00 1.00 H new ATOM 0 HA CYS A 32 0.708 2.265 0.994 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.318 0.862 -1.159 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.004 2.225 -2.021 1.00 1.00 H new ATOM 463 N VAL A 33 2.263 4.203 0.474 1.00 1.00 N ATOM 464 CA VAL A 33 2.981 5.463 0.411 1.00 1.00 C ATOM 465 C VAL A 33 4.416 5.307 0.905 1.00 1.00 C ATOM 466 O VAL A 33 4.730 4.379 1.650 1.00 1.00 O ATOM 467 CB VAL A 33 2.271 6.551 1.237 1.00 1.00 C ATOM 468 CG1 VAL A 33 2.319 6.222 2.723 1.00 1.00 C ATOM 469 CG2 VAL A 33 2.884 7.916 0.964 1.00 1.00 C ATOM 0 H VAL A 33 2.728 3.480 1.023 1.00 1.00 H new ATOM 0 HA VAL A 33 2.999 5.768 -0.635 1.00 1.00 H new ATOM 0 HB VAL A 33 1.225 6.581 0.933 1.00 1.00 H new ATOM 0 HG11 VAL A 33 1.811 7.005 3.286 1.00 1.00 H new ATOM 0 HG12 VAL A 33 1.823 5.268 2.901 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.357 6.157 3.048 1.00 1.00 H new ATOM 0 HG21 VAL A 33 2.369 8.671 1.557 1.00 1.00 H new ATOM 0 HG22 VAL A 33 3.940 7.901 1.234 1.00 1.00 H new ATOM 0 HG23 VAL A 33 2.783 8.155 -0.095 1.00 1.00 H new