USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.194 K(o=0.19,f=-1.5) USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= -0.0442 (180deg=-0.461) USER MOD Single : A 18 GLN : amide:sc= -0.116 K(o=-0.12,f=-2!) USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -0.0741 (180deg=-0.397) USER MOD Single : A 23 THR OG1 : rot 32:sc= 0.116 USER MOD Single : A 24 THR OG1 : rot 61:sc= 1.23 USER MOD Single : A 26 MET CE :methyl -120:sc= -2.18 (180deg=-7.2!) USER MOD Single : A 28 TYR OH : rot -126:sc= 0.0265 USER MOD Single : A 30 ASN : amide:sc= -10.9! C(o=-11!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 1.261 -4.759 -6.840 1.00 1.00 N ATOM 50 CA CYS A 5 0.946 -4.377 -5.469 1.00 1.00 C ATOM 51 C CYS A 5 0.150 -3.075 -5.435 1.00 1.00 C ATOM 52 O CYS A 5 -0.400 -2.647 -6.450 1.00 1.00 O ATOM 53 CB CYS A 5 2.229 -4.226 -4.651 1.00 1.00 C ATOM 54 SG CYS A 5 3.405 -5.604 -4.847 1.00 1.00 S ATOM 0 HA CYS A 5 0.335 -5.166 -5.030 1.00 1.00 H new ATOM 0 HB2 CYS A 5 2.723 -3.298 -4.938 1.00 1.00 H new ATOM 0 HB3 CYS A 5 1.966 -4.134 -3.597 1.00 1.00 H new ATOM 59 N LEU A 6 0.091 -2.451 -4.262 1.00 1.00 N ATOM 60 CA LEU A 6 -0.639 -1.204 -4.097 1.00 1.00 C ATOM 61 C LEU A 6 0.292 0.002 -4.218 1.00 1.00 C ATOM 62 O LEU A 6 0.977 0.362 -3.261 1.00 1.00 O ATOM 63 CB LEU A 6 -1.344 -1.182 -2.740 1.00 1.00 C ATOM 64 CG LEU A 6 -2.798 -1.653 -2.770 1.00 1.00 C ATOM 65 CD1 LEU A 6 -2.914 -3.069 -2.225 1.00 1.00 C ATOM 66 CD2 LEU A 6 -3.686 -0.702 -1.981 1.00 1.00 C ATOM 0 H LEU A 6 0.541 -2.791 -3.412 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.383 -1.142 -4.892 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -0.787 -1.811 -2.046 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -1.313 -0.166 -2.346 1.00 1.00 H new ATOM 0 HG LEU A 6 -3.135 -1.656 -3.807 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.956 -3.386 -2.255 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.312 -3.744 -2.834 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.557 -3.093 -1.196 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -4.717 -1.055 -2.014 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.349 -0.664 -0.945 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.629 0.295 -2.417 1.00 1.00 H new ATOM 78 N PRO A 7 0.324 0.652 -5.396 1.00 1.00 N ATOM 79 CA PRO A 7 1.172 1.826 -5.622 1.00 1.00 C ATOM 80 C PRO A 7 0.783 2.990 -4.726 1.00 1.00 C ATOM 81 O PRO A 7 -0.212 2.931 -4.005 1.00 1.00 O ATOM 82 CB PRO A 7 0.929 2.179 -7.093 1.00 1.00 C ATOM 83 CG PRO A 7 -0.374 1.543 -7.435 1.00 1.00 C ATOM 84 CD PRO A 7 -0.465 0.303 -6.592 1.00 1.00 C ATOM 0 HA PRO A 7 2.218 1.620 -5.394 1.00 1.00 H new ATOM 0 HB2 PRO A 7 0.891 3.259 -7.238 1.00 1.00 H new ATOM 0 HB3 PRO A 7 1.731 1.800 -7.727 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -1.204 2.218 -7.226 1.00 1.00 H new ATOM 0 HG3 PRO A 7 -0.422 1.298 -8.496 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -1.498 0.063 -6.338 1.00 1.00 H new ATOM 0 HD3 PRO A 7 -0.054 -0.565 -7.107 1.00 1.00 H new ATOM 92 N ARG A 8 1.585 4.042 -4.772 1.00 1.00 N ATOM 93 CA ARG A 8 1.346 5.216 -3.966 1.00 1.00 C ATOM 94 C ARG A 8 0.097 5.954 -4.435 1.00 1.00 C ATOM 95 O ARG A 8 0.183 7.026 -5.036 1.00 1.00 O ATOM 96 CB ARG A 8 2.557 6.150 -4.014 1.00 1.00 C ATOM 97 CG ARG A 8 2.900 6.630 -5.415 1.00 1.00 C ATOM 98 CD ARG A 8 4.387 6.906 -5.561 1.00 1.00 C ATOM 99 NE ARG A 8 4.725 8.285 -5.214 1.00 1.00 N ATOM 100 CZ ARG A 8 4.468 9.330 -5.997 1.00 1.00 C ATOM 101 NH1 ARG A 8 3.872 9.159 -7.170 1.00 1.00 N ATOM 102 NH2 ARG A 8 4.808 10.551 -5.605 1.00 1.00 N ATOM 0 H ARG A 8 2.412 4.101 -5.366 1.00 1.00 H new ATOM 0 HA ARG A 8 1.188 4.893 -2.937 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.363 7.015 -3.380 1.00 1.00 H new ATOM 0 HB3 ARG A 8 3.420 5.634 -3.594 1.00 1.00 H new ATOM 0 HG2 ARG A 8 2.595 5.878 -6.143 1.00 1.00 H new ATOM 0 HG3 ARG A 8 2.337 7.536 -5.638 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.947 6.224 -4.921 1.00 1.00 H new ATOM 0 HD3 ARG A 8 4.694 6.705 -6.587 1.00 1.00 H new ATOM 0 HE ARG A 8 5.185 8.456 -4.320 1.00 1.00 H new ATOM 0 HH11 ARG A 8 3.608 8.223 -7.476 1.00 1.00 H new ATOM 0 HH12 ARG A 8 3.678 9.964 -7.766 1.00 1.00 H new ATOM 0 HH21 ARG A 8 5.266 10.688 -4.704 1.00 1.00 H new ATOM 0 HH22 ARG A 8 4.611 11.352 -6.205 1.00 1.00 H new ATOM 116 N GLY A 9 -1.065 5.370 -4.157 1.00 1.00 N ATOM 117 CA GLY A 9 -2.319 5.982 -4.557 1.00 1.00 C ATOM 118 C GLY A 9 -3.524 5.136 -4.197 1.00 1.00 C ATOM 119 O GLY A 9 -4.590 5.666 -3.882 1.00 1.00 O ATOM 0 H GLY A 9 -1.160 4.483 -3.662 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.410 6.958 -4.081 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.308 6.152 -5.634 1.00 1.00 H new ATOM 123 N SER A 10 -3.358 3.819 -4.245 1.00 1.00 N ATOM 124 CA SER A 10 -4.443 2.900 -3.922 1.00 1.00 C ATOM 125 C SER A 10 -4.620 2.773 -2.412 1.00 1.00 C ATOM 126 O SER A 10 -3.643 2.668 -1.670 1.00 1.00 O ATOM 127 CB SER A 10 -4.173 1.524 -4.533 1.00 1.00 C ATOM 128 OG SER A 10 -5.286 0.663 -4.366 1.00 1.00 O ATOM 0 H SER A 10 -2.483 3.364 -4.504 1.00 1.00 H new ATOM 0 HA SER A 10 -5.364 3.303 -4.344 1.00 1.00 H new ATOM 0 HB2 SER A 10 -3.949 1.632 -5.594 1.00 1.00 H new ATOM 0 HB3 SER A 10 -3.294 1.081 -4.065 1.00 1.00 H new ATOM 0 HG SER A 10 -5.088 -0.209 -4.767 1.00 1.00 H new ATOM 134 N LYS A 11 -5.871 2.784 -1.965 1.00 1.00 N ATOM 135 CA LYS A 11 -6.177 2.672 -0.548 1.00 1.00 C ATOM 136 C LYS A 11 -5.863 1.272 -0.032 1.00 1.00 C ATOM 137 O LYS A 11 -5.932 0.296 -0.780 1.00 1.00 O ATOM 138 CB LYS A 11 -7.649 3.005 -0.293 1.00 1.00 C ATOM 139 CG LYS A 11 -8.606 2.297 -1.239 1.00 1.00 C ATOM 140 CD LYS A 11 -9.066 3.217 -2.358 1.00 1.00 C ATOM 141 CE LYS A 11 -9.325 2.446 -3.642 1.00 1.00 C ATOM 142 NZ LYS A 11 -8.961 3.238 -4.849 1.00 1.00 N ATOM 0 H LYS A 11 -6.690 2.870 -2.567 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.553 3.386 -0.011 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.901 2.737 0.733 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.791 4.082 -0.385 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.117 1.421 -1.665 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -9.472 1.939 -0.682 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.975 3.735 -2.054 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.309 3.980 -2.537 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -8.752 1.519 -3.630 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -10.378 2.170 -3.693 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.153 2.677 -5.703 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.525 4.111 -4.875 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.950 3.480 -4.813 1.00 1.00 H new ATOM 156 N CYS A 12 -5.518 1.177 1.248 1.00 1.00 N ATOM 157 CA CYS A 12 -5.193 -0.109 1.854 1.00 1.00 C ATOM 158 C CYS A 12 -5.687 -0.181 3.297 1.00 1.00 C ATOM 159 O CYS A 12 -5.030 -0.766 4.158 1.00 1.00 O ATOM 160 CB CYS A 12 -3.683 -0.356 1.802 1.00 1.00 C ATOM 161 SG CYS A 12 -2.702 0.771 2.846 1.00 1.00 S ATOM 0 H CYS A 12 -5.456 1.972 1.884 1.00 1.00 H new ATOM 0 HA CYS A 12 -5.701 -0.886 1.282 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.484 -1.383 2.109 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -3.347 -0.261 0.770 1.00 1.00 H new ATOM 166 N LEU A 13 -6.849 0.410 3.554 1.00 1.00 N ATOM 167 CA LEU A 13 -7.425 0.402 4.894 1.00 1.00 C ATOM 168 C LEU A 13 -7.888 -1.003 5.270 1.00 1.00 C ATOM 169 O LEU A 13 -7.225 -1.700 6.038 1.00 1.00 O ATOM 170 CB LEU A 13 -8.601 1.381 4.975 1.00 1.00 C ATOM 171 CG LEU A 13 -8.368 2.599 5.871 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.619 3.461 5.934 1.00 1.00 C ATOM 173 CD2 LEU A 13 -7.951 2.160 7.266 1.00 1.00 C ATOM 0 H LEU A 13 -7.409 0.899 2.855 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.656 0.716 5.599 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.835 1.729 3.969 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -9.477 0.844 5.338 1.00 1.00 H new ATOM 0 HG LEU A 13 -7.562 3.195 5.442 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -9.435 4.323 6.576 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -9.876 3.803 4.932 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -10.444 2.876 6.340 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -7.789 3.038 7.891 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -8.736 1.543 7.703 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -7.028 1.583 7.205 1.00 1.00 H new ATOM 185 N GLY A 14 -9.025 -1.415 4.720 1.00 1.00 N ATOM 186 CA GLY A 14 -9.551 -2.734 5.005 1.00 1.00 C ATOM 187 C GLY A 14 -8.983 -3.797 4.086 1.00 1.00 C ATOM 188 O GLY A 14 -9.024 -4.987 4.398 1.00 1.00 O ATOM 0 H GLY A 14 -9.591 -0.857 4.081 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -9.327 -2.995 6.039 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -10.637 -2.717 4.908 1.00 1.00 H new ATOM 192 N GLU A 15 -8.457 -3.361 2.947 1.00 1.00 N ATOM 193 CA GLU A 15 -7.876 -4.260 1.960 1.00 1.00 C ATOM 194 C GLU A 15 -7.017 -5.343 2.599 1.00 1.00 C ATOM 195 O GLU A 15 -6.183 -5.066 3.461 1.00 1.00 O ATOM 196 CB GLU A 15 -7.035 -3.463 0.964 1.00 1.00 C ATOM 197 CG GLU A 15 -7.637 -3.429 -0.423 1.00 1.00 C ATOM 198 CD GLU A 15 -6.728 -4.037 -1.474 1.00 1.00 C ATOM 199 OE1 GLU A 15 -5.702 -3.408 -1.808 1.00 1.00 O ATOM 200 OE2 GLU A 15 -7.043 -5.142 -1.964 1.00 1.00 O ATOM 0 H GLU A 15 -8.422 -2.376 2.683 1.00 1.00 H new ATOM 0 HA GLU A 15 -8.701 -4.753 1.446 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.919 -2.442 1.329 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -6.037 -3.897 0.910 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -8.586 -3.966 -0.415 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -7.857 -2.396 -0.693 1.00 1.00 H new ATOM 207 N ASN A 16 -7.215 -6.574 2.146 1.00 1.00 N ATOM 208 CA ASN A 16 -6.448 -7.702 2.644 1.00 1.00 C ATOM 209 C ASN A 16 -5.222 -7.941 1.765 1.00 1.00 C ATOM 210 O ASN A 16 -4.395 -8.804 2.059 1.00 1.00 O ATOM 211 CB ASN A 16 -7.316 -8.961 2.688 1.00 1.00 C ATOM 212 CG ASN A 16 -7.875 -9.325 1.326 1.00 1.00 C ATOM 213 OD1 ASN A 16 -8.785 -8.669 0.819 1.00 1.00 O ATOM 214 ND2 ASN A 16 -7.331 -10.378 0.726 1.00 1.00 N ATOM 0 H ASN A 16 -7.903 -6.814 1.432 1.00 1.00 H new ATOM 0 HA ASN A 16 -6.115 -7.472 3.656 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -6.725 -9.794 3.070 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -8.139 -8.808 3.386 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -7.666 -10.672 -0.192 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -6.578 -10.893 1.183 1.00 1.00 H new ATOM 221 N LYS A 17 -5.111 -7.167 0.684 1.00 1.00 N ATOM 222 CA LYS A 17 -3.985 -7.296 -0.234 1.00 1.00 C ATOM 223 C LYS A 17 -2.696 -6.800 0.414 1.00 1.00 C ATOM 224 O LYS A 17 -2.725 -5.951 1.305 1.00 1.00 O ATOM 225 CB LYS A 17 -4.257 -6.514 -1.520 1.00 1.00 C ATOM 226 CG LYS A 17 -3.282 -6.827 -2.643 1.00 1.00 C ATOM 227 CD LYS A 17 -3.607 -8.154 -3.311 1.00 1.00 C ATOM 228 CE LYS A 17 -2.668 -9.256 -2.848 1.00 1.00 C ATOM 229 NZ LYS A 17 -1.260 -8.997 -3.260 1.00 1.00 N ATOM 0 H LYS A 17 -5.786 -6.447 0.426 1.00 1.00 H new ATOM 0 HA LYS A 17 -3.865 -8.352 -0.478 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -5.270 -6.731 -1.859 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -4.216 -5.447 -1.302 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -3.311 -6.029 -3.385 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -2.267 -6.857 -2.247 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -4.636 -8.433 -3.086 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -3.536 -8.045 -4.393 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -2.718 -9.343 -1.763 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -2.997 -10.210 -3.260 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -0.866 -9.850 -3.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -1.236 -8.210 -3.939 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -0.693 -8.750 -2.424 1.00 1.00 H new ATOM 243 N GLN A 18 -1.567 -7.334 -0.039 1.00 1.00 N ATOM 244 CA GLN A 18 -0.268 -6.944 0.497 1.00 1.00 C ATOM 245 C GLN A 18 0.487 -6.062 -0.492 1.00 1.00 C ATOM 246 O GLN A 18 0.539 -6.355 -1.687 1.00 1.00 O ATOM 247 CB GLN A 18 0.563 -8.185 0.829 1.00 1.00 C ATOM 248 CG GLN A 18 0.192 -8.829 2.155 1.00 1.00 C ATOM 249 CD GLN A 18 1.050 -8.336 3.303 1.00 1.00 C ATOM 250 OE1 GLN A 18 1.938 -7.503 3.117 1.00 1.00 O ATOM 251 NE2 GLN A 18 0.789 -8.849 4.500 1.00 1.00 N ATOM 0 H GLN A 18 -1.525 -8.038 -0.776 1.00 1.00 H new ATOM 0 HA GLN A 18 -0.436 -6.373 1.410 1.00 1.00 H new ATOM 0 HB2 GLN A 18 0.440 -8.918 0.032 1.00 1.00 H new ATOM 0 HB3 GLN A 18 1.618 -7.911 0.850 1.00 1.00 H new ATOM 0 HG2 GLN A 18 -0.856 -8.622 2.374 1.00 1.00 H new ATOM 0 HG3 GLN A 18 0.292 -9.911 2.070 1.00 1.00 H new ATOM 0 HE21 GLN A 18 0.044 -9.537 4.609 1.00 1.00 H new ATOM 0 HE22 GLN A 18 1.334 -8.555 5.311 1.00 1.00 H new ATOM 260 N CYS A 19 1.072 -4.981 0.014 1.00 1.00 N ATOM 261 CA CYS A 19 1.825 -4.056 -0.826 1.00 1.00 C ATOM 262 C CYS A 19 3.124 -4.694 -1.307 1.00 1.00 C ATOM 263 O CYS A 19 3.383 -5.870 -1.050 1.00 1.00 O ATOM 264 CB CYS A 19 2.126 -2.767 -0.057 1.00 1.00 C ATOM 265 SG CYS A 19 1.549 -1.252 -0.889 1.00 1.00 S ATOM 0 H CYS A 19 1.039 -4.724 1.001 1.00 1.00 H new ATOM 0 HA CYS A 19 1.217 -3.816 -1.698 1.00 1.00 H new ATOM 0 HB2 CYS A 19 1.662 -2.827 0.927 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.202 -2.694 0.102 1.00 1.00 H new ATOM 270 N CYS A 20 3.938 -3.911 -2.007 1.00 1.00 N ATOM 271 CA CYS A 20 5.210 -4.400 -2.524 1.00 1.00 C ATOM 272 C CYS A 20 6.331 -4.175 -1.514 1.00 1.00 C ATOM 273 O CYS A 20 6.138 -3.513 -0.494 1.00 1.00 O ATOM 274 CB CYS A 20 5.550 -3.704 -3.844 1.00 1.00 C ATOM 275 SG CYS A 20 5.151 -4.686 -5.327 1.00 1.00 S ATOM 0 H CYS A 20 3.739 -2.936 -2.229 1.00 1.00 H new ATOM 0 HA CYS A 20 5.114 -5.471 -2.700 1.00 1.00 H new ATOM 0 HB2 CYS A 20 5.012 -2.757 -3.892 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.614 -3.467 -3.854 1.00 1.00 H new ATOM 280 N LYS A 21 7.501 -4.734 -1.804 1.00 1.00 N ATOM 281 CA LYS A 21 8.651 -4.599 -0.925 1.00 1.00 C ATOM 282 C LYS A 21 9.184 -3.170 -0.936 1.00 1.00 C ATOM 283 O LYS A 21 9.594 -2.658 -1.978 1.00 1.00 O ATOM 284 CB LYS A 21 9.756 -5.572 -1.343 1.00 1.00 C ATOM 285 CG LYS A 21 10.529 -6.154 -0.171 1.00 1.00 C ATOM 286 CD LYS A 21 11.813 -5.382 0.087 1.00 1.00 C ATOM 287 CE LYS A 21 13.015 -6.077 -0.533 1.00 1.00 C ATOM 288 NZ LYS A 21 13.302 -7.382 0.124 1.00 1.00 N ATOM 0 H LYS A 21 7.676 -5.286 -2.644 1.00 1.00 H new ATOM 0 HA LYS A 21 8.330 -4.838 0.089 1.00 1.00 H new ATOM 0 HB2 LYS A 21 9.314 -6.387 -1.916 1.00 1.00 H new ATOM 0 HB3 LYS A 21 10.451 -5.057 -2.006 1.00 1.00 H new ATOM 0 HG2 LYS A 21 9.906 -6.135 0.723 1.00 1.00 H new ATOM 0 HG3 LYS A 21 10.765 -7.199 -0.372 1.00 1.00 H new ATOM 0 HD2 LYS A 21 11.722 -4.376 -0.322 1.00 1.00 H new ATOM 0 HD3 LYS A 21 11.966 -5.277 1.161 1.00 1.00 H new ATOM 0 HE2 LYS A 21 12.833 -6.238 -1.596 1.00 1.00 H new ATOM 0 HE3 LYS A 21 13.889 -5.431 -0.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 14.310 -7.612 0.014 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 13.070 -7.320 1.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.727 -8.127 -0.318 1.00 1.00 H new ATOM 302 N GLY A 22 9.177 -2.531 0.229 1.00 1.00 N ATOM 303 CA GLY A 22 9.662 -1.168 0.331 1.00 1.00 C ATOM 304 C GLY A 22 8.564 -0.183 0.686 1.00 1.00 C ATOM 305 O GLY A 22 8.838 0.902 1.198 1.00 1.00 O ATOM 0 H GLY A 22 8.844 -2.934 1.105 1.00 1.00 H new ATOM 0 HA2 GLY A 22 10.446 -1.121 1.087 1.00 1.00 H new ATOM 0 HA3 GLY A 22 10.115 -0.876 -0.616 1.00 1.00 H new ATOM 309 N THR A 23 7.319 -0.562 0.415 1.00 1.00 N ATOM 310 CA THR A 23 6.179 0.297 0.709 1.00 1.00 C ATOM 311 C THR A 23 5.656 0.047 2.117 1.00 1.00 C ATOM 312 O THR A 23 6.005 -0.946 2.756 1.00 1.00 O ATOM 313 CB THR A 23 5.061 0.068 -0.307 1.00 1.00 C ATOM 314 OG1 THR A 23 5.047 -1.279 -0.748 1.00 1.00 O ATOM 315 CG2 THR A 23 5.173 0.954 -1.531 1.00 1.00 C ATOM 0 H THR A 23 7.075 -1.458 -0.007 1.00 1.00 H new ATOM 0 HA THR A 23 6.515 1.332 0.643 1.00 1.00 H new ATOM 0 HB THR A 23 4.139 0.318 0.219 1.00 1.00 H new ATOM 0 HG1 THR A 23 5.344 -1.865 -0.020 1.00 1.00 H new ATOM 0 HG21 THR A 23 4.349 0.740 -2.211 1.00 1.00 H new ATOM 0 HG22 THR A 23 5.132 2.000 -1.228 1.00 1.00 H new ATOM 0 HG23 THR A 23 6.119 0.760 -2.035 1.00 1.00 H new ATOM 323 N THR A 24 4.817 0.958 2.593 1.00 1.00 N ATOM 324 CA THR A 24 4.239 0.846 3.926 1.00 1.00 C ATOM 325 C THR A 24 2.783 1.302 3.927 1.00 1.00 C ATOM 326 O THR A 24 2.488 2.472 3.685 1.00 1.00 O ATOM 327 CB THR A 24 5.048 1.674 4.927 1.00 1.00 C ATOM 328 OG1 THR A 24 5.820 2.656 4.260 1.00 1.00 O ATOM 329 CG2 THR A 24 5.992 0.841 5.767 1.00 1.00 C ATOM 0 H THR A 24 4.521 1.785 2.074 1.00 1.00 H new ATOM 0 HA THR A 24 4.272 -0.202 4.223 1.00 1.00 H new ATOM 0 HB THR A 24 4.310 2.133 5.584 1.00 1.00 H new ATOM 0 HG1 THR A 24 5.226 3.264 3.773 1.00 1.00 H new ATOM 0 HG21 THR A 24 6.535 1.489 6.455 1.00 1.00 H new ATOM 0 HG22 THR A 24 5.422 0.106 6.334 1.00 1.00 H new ATOM 0 HG23 THR A 24 6.701 0.328 5.117 1.00 1.00 H new ATOM 337 N CYS A 25 1.877 0.369 4.201 1.00 1.00 N ATOM 338 CA CYS A 25 0.451 0.674 4.233 1.00 1.00 C ATOM 339 C CYS A 25 0.099 1.492 5.472 1.00 1.00 C ATOM 340 O CYS A 25 0.439 1.116 6.594 1.00 1.00 O ATOM 341 CB CYS A 25 -0.367 -0.621 4.207 1.00 1.00 C ATOM 342 SG CYS A 25 -2.162 -0.382 4.427 1.00 1.00 S ATOM 0 H CYS A 25 2.105 -0.604 4.404 1.00 1.00 H new ATOM 0 HA CYS A 25 0.208 1.266 3.350 1.00 1.00 H new ATOM 0 HB2 CYS A 25 -0.194 -1.127 3.257 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.002 -1.283 4.992 1.00 1.00 H new ATOM 347 N MET A 26 -0.586 2.611 5.260 1.00 1.00 N ATOM 348 CA MET A 26 -0.986 3.481 6.357 1.00 1.00 C ATOM 349 C MET A 26 -2.457 3.273 6.703 1.00 1.00 C ATOM 350 O MET A 26 -3.321 3.298 5.826 1.00 1.00 O ATOM 351 CB MET A 26 -0.738 4.942 5.987 1.00 1.00 C ATOM 352 CG MET A 26 -0.294 5.804 7.158 1.00 1.00 C ATOM 353 SD MET A 26 1.234 5.217 7.914 1.00 1.00 S ATOM 354 CE MET A 26 0.601 4.436 9.397 1.00 1.00 C ATOM 0 H MET A 26 -0.875 2.936 4.337 1.00 1.00 H new ATOM 0 HA MET A 26 -0.386 3.228 7.231 1.00 1.00 H new ATOM 0 HB2 MET A 26 0.022 4.986 5.207 1.00 1.00 H new ATOM 0 HB3 MET A 26 -1.652 5.361 5.565 1.00 1.00 H new ATOM 0 HG2 MET A 26 -0.155 6.830 6.817 1.00 1.00 H new ATOM 0 HG3 MET A 26 -1.083 5.822 7.910 1.00 1.00 H new ATOM 0 HE1 MET A 26 1.029 4.920 10.274 1.00 1.00 H new ATOM 0 HE2 MET A 26 -0.484 4.531 9.424 1.00 1.00 H new ATOM 0 HE3 MET A 26 0.872 3.380 9.396 1.00 1.00 H new ATOM 364 N PHE A 27 -2.732 3.057 7.984 1.00 1.00 N ATOM 365 CA PHE A 27 -4.089 2.833 8.449 1.00 1.00 C ATOM 366 C PHE A 27 -4.907 4.117 8.424 1.00 1.00 C ATOM 367 O PHE A 27 -5.985 4.172 7.834 1.00 1.00 O ATOM 368 CB PHE A 27 -4.066 2.264 9.866 1.00 1.00 C ATOM 369 CG PHE A 27 -5.159 1.268 10.134 1.00 1.00 C ATOM 370 CD1 PHE A 27 -5.355 0.190 9.285 1.00 1.00 C ATOM 371 CD2 PHE A 27 -5.989 1.410 11.234 1.00 1.00 C ATOM 372 CE1 PHE A 27 -6.359 -0.727 9.528 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.996 0.496 11.482 1.00 1.00 C ATOM 374 CZ PHE A 27 -7.181 -0.574 10.628 1.00 1.00 C ATOM 0 H PHE A 27 -2.026 3.033 8.720 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.560 2.119 7.774 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -3.101 1.788 10.041 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.151 3.084 10.579 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -4.715 0.066 8.424 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -5.848 2.244 11.905 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -6.501 -1.563 8.859 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -7.637 0.618 12.342 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.967 -1.290 10.820 1.00 1.00 H new ATOM 384 N TYR A 28 -4.386 5.139 9.081 1.00 1.00 N ATOM 385 CA TYR A 28 -5.066 6.429 9.160 1.00 1.00 C ATOM 386 C TYR A 28 -5.091 7.129 7.805 1.00 1.00 C ATOM 387 O TYR A 28 -6.087 7.756 7.443 1.00 1.00 O ATOM 388 CB TYR A 28 -4.382 7.324 10.194 1.00 1.00 C ATOM 389 CG TYR A 28 -2.955 7.678 9.841 1.00 1.00 C ATOM 390 CD1 TYR A 28 -2.673 8.746 8.998 1.00 1.00 C ATOM 391 CD2 TYR A 28 -1.890 6.945 10.349 1.00 1.00 C ATOM 392 CE1 TYR A 28 -1.370 9.073 8.672 1.00 1.00 C ATOM 393 CE2 TYR A 28 -0.585 7.266 10.029 1.00 1.00 C ATOM 394 CZ TYR A 28 -0.330 8.330 9.190 1.00 1.00 C ATOM 395 OH TYR A 28 0.968 8.653 8.868 1.00 1.00 O ATOM 0 H TYR A 28 -3.492 5.104 9.570 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.096 6.244 9.466 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -4.958 8.243 10.305 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -4.394 6.822 11.161 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -3.485 9.330 8.591 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.086 6.110 11.005 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.168 9.906 8.015 1.00 1.00 H new ATOM 0 HE2 TYR A 28 0.231 6.686 10.434 1.00 1.00 H new ATOM 0 HH TYR A 28 1.423 7.862 8.510 1.00 1.00 H new ATOM 405 N ALA A 29 -4.003 7.011 7.054 1.00 1.00 N ATOM 406 CA ALA A 29 -3.925 7.626 5.737 1.00 1.00 C ATOM 407 C ALA A 29 -4.831 6.891 4.763 1.00 1.00 C ATOM 408 O ALA A 29 -5.368 7.480 3.826 1.00 1.00 O ATOM 409 CB ALA A 29 -2.490 7.636 5.233 1.00 1.00 C ATOM 0 H ALA A 29 -3.167 6.498 7.333 1.00 1.00 H new ATOM 0 HA ALA A 29 -4.263 8.660 5.815 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -2.454 8.100 4.247 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -1.866 8.203 5.924 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.121 6.613 5.166 1.00 1.00 H new ATOM 415 N ASN A 30 -4.998 5.595 5.004 1.00 1.00 N ATOM 416 CA ASN A 30 -5.843 4.756 4.157 1.00 1.00 C ATOM 417 C ASN A 30 -5.264 4.635 2.750 1.00 1.00 C ATOM 418 O ASN A 30 -5.999 4.640 1.763 1.00 1.00 O ATOM 419 CB ASN A 30 -7.262 5.326 4.091 1.00 1.00 C ATOM 420 CG ASN A 30 -8.222 4.404 3.366 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.826 3.361 2.848 1.00 1.00 O ATOM 422 ND2 ASN A 30 -9.493 4.786 3.327 1.00 1.00 N ATOM 0 H ASN A 30 -4.559 5.100 5.780 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.878 3.760 4.599 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.627 5.503 5.103 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.239 6.292 3.587 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -10.186 4.206 2.853 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -9.777 5.660 3.771 1.00 1.00 H new ATOM 429 N ARG A 31 -3.942 4.515 2.668 1.00 1.00 N ATOM 430 CA ARG A 31 -3.261 4.381 1.388 1.00 1.00 C ATOM 431 C ARG A 31 -1.834 3.882 1.586 1.00 1.00 C ATOM 432 O ARG A 31 -1.199 4.172 2.600 1.00 1.00 O ATOM 433 CB ARG A 31 -3.246 5.707 0.607 1.00 1.00 C ATOM 434 CG ARG A 31 -3.891 6.884 1.329 1.00 1.00 C ATOM 435 CD ARG A 31 -5.317 7.116 0.852 1.00 1.00 C ATOM 436 NE ARG A 31 -5.427 8.311 0.020 1.00 1.00 N ATOM 437 CZ ARG A 31 -5.338 9.553 0.491 1.00 1.00 C ATOM 438 NH1 ARG A 31 -5.139 9.766 1.786 1.00 1.00 N ATOM 439 NH2 ARG A 31 -5.449 10.585 -0.335 1.00 1.00 N ATOM 0 H ARG A 31 -3.321 4.508 3.477 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.819 3.650 0.803 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -2.212 5.964 0.375 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -3.758 5.558 -0.344 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.891 6.698 2.403 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -3.299 7.784 1.162 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -5.656 6.248 0.287 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -5.977 7.212 1.714 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.581 8.187 -0.981 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -5.053 8.976 2.426 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -5.072 10.720 2.142 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -5.603 10.427 -1.331 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -5.381 11.537 0.026 1.00 1.00 H new ATOM 453 N CYS A 32 -1.335 3.132 0.609 1.00 1.00 N ATOM 454 CA CYS A 32 0.018 2.593 0.675 1.00 1.00 C ATOM 455 C CYS A 32 1.042 3.640 0.246 1.00 1.00 C ATOM 456 O CYS A 32 0.834 4.362 -0.729 1.00 1.00 O ATOM 457 CB CYS A 32 0.139 1.348 -0.206 1.00 1.00 C ATOM 458 SG CYS A 32 0.882 -0.088 0.635 1.00 1.00 S ATOM 0 H CYS A 32 -1.847 2.884 -0.237 1.00 1.00 H new ATOM 0 HA CYS A 32 0.222 2.316 1.709 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.852 1.072 -0.565 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.739 1.593 -1.082 1.00 1.00 H new ATOM 463 N VAL A 33 2.148 3.712 0.978 1.00 1.00 N ATOM 464 CA VAL A 33 3.205 4.659 0.679 1.00 1.00 C ATOM 465 C VAL A 33 4.542 4.182 1.236 1.00 1.00 C ATOM 466 O VAL A 33 4.594 3.523 2.275 1.00 1.00 O ATOM 467 CB VAL A 33 2.896 6.061 1.244 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.950 7.063 0.798 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.508 6.518 0.822 1.00 1.00 C ATOM 0 H VAL A 33 2.332 3.119 1.787 1.00 1.00 H new ATOM 0 HA VAL A 33 3.266 4.725 -0.407 1.00 1.00 H new ATOM 0 HB VAL A 33 2.918 6.002 2.332 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.714 8.045 1.207 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.929 6.746 1.158 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.963 7.117 -0.291 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.311 7.509 1.231 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.453 6.557 -0.266 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.764 5.816 1.198 1.00 1.00 H new