USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -122:sc= 0.537 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 87:sc= 0.745 USER MOD Single : A 28 ASN : amide:sc= -7.97! C(o=-8!,f=-5.7!) USER MOD Single : A 29 THR OG1 : rot -53:sc= -0.381 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.467 USER MOD Single : A 39 CYS SG : rot 140:sc= -4.1! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 5.196 4.730 2.659 1.00 0.00 N ATOM 100 CA LEU A 15 4.534 4.694 1.358 1.00 0.00 C ATOM 101 C LEU A 15 3.222 5.470 1.410 1.00 0.00 C ATOM 102 O LEU A 15 2.153 4.912 1.158 1.00 0.00 O ATOM 103 CB LEU A 15 4.249 3.245 0.949 1.00 0.00 C ATOM 104 CG LEU A 15 5.504 2.386 1.139 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.134 0.910 0.999 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.547 2.746 0.076 1.00 0.00 C ATOM 0 HA LEU A 15 5.195 5.154 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.431 2.844 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.929 3.209 -0.092 1.00 0.00 H new ATOM 0 HG LEU A 15 5.918 2.572 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.025 0.297 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.395 0.647 1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.718 0.732 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.437 2.132 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.133 2.564 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.814 3.799 0.170 1.00 0.00 H new ATOM 118 N SER A 16 3.310 6.758 1.738 1.00 0.00 N ATOM 119 CA SER A 16 2.119 7.602 1.818 1.00 0.00 C ATOM 120 C SER A 16 1.140 7.246 0.704 1.00 0.00 C ATOM 121 O SER A 16 -0.038 6.994 0.955 1.00 0.00 O ATOM 122 CB SER A 16 2.516 9.074 1.701 1.00 0.00 C ATOM 123 OG SER A 16 1.412 9.819 1.205 1.00 0.00 O ATOM 0 H SER A 16 4.185 7.237 1.951 1.00 0.00 H new ATOM 0 HA SER A 16 1.636 7.432 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.822 9.459 2.674 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.371 9.180 1.033 1.00 0.00 H new ATOM 0 HG SER A 16 1.662 10.764 1.130 1.00 0.00 H new ATOM 129 N LYS A 17 1.644 7.214 -0.523 1.00 0.00 N ATOM 130 CA LYS A 17 0.818 6.872 -1.673 1.00 0.00 C ATOM 131 C LYS A 17 1.709 6.539 -2.865 1.00 0.00 C ATOM 132 O LYS A 17 2.601 7.312 -3.218 1.00 0.00 O ATOM 133 CB LYS A 17 -0.110 8.046 -2.019 1.00 0.00 C ATOM 134 CG LYS A 17 -1.506 7.525 -2.380 1.00 0.00 C ATOM 135 CD LYS A 17 -1.424 6.669 -3.647 1.00 0.00 C ATOM 136 CE LYS A 17 -2.835 6.414 -4.181 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.780 5.391 -5.262 1.00 0.00 N ATOM 0 H LYS A 17 2.618 7.420 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 17 0.208 6.002 -1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.176 8.729 -1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.303 8.612 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.909 6.936 -1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.188 8.361 -2.537 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.823 7.175 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.930 5.723 -3.428 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.484 6.072 -3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.263 7.340 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.177 5.789 -6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.792 5.112 -5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.333 4.557 -4.979 1.00 0.00 H new ATOM 151 N TRP A 18 1.463 5.386 -3.479 1.00 0.00 N ATOM 152 CA TRP A 18 2.253 4.949 -4.628 1.00 0.00 C ATOM 153 C TRP A 18 1.345 4.738 -5.839 1.00 0.00 C ATOM 154 O TRP A 18 0.128 4.630 -5.702 1.00 0.00 O ATOM 155 CB TRP A 18 2.964 3.629 -4.292 1.00 0.00 C ATOM 156 CG TRP A 18 4.355 3.886 -3.791 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.732 4.929 -3.014 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.556 3.090 -4.012 1.00 0.00 C ATOM 159 NE1 TRP A 18 6.086 4.826 -2.752 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.638 3.710 -3.346 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.807 1.905 -4.724 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.924 3.170 -3.382 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.100 1.359 -4.764 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.156 1.991 -4.093 1.00 0.00 C ATOM 0 H TRP A 18 0.725 4.738 -3.202 1.00 0.00 H new ATOM 0 HA TRP A 18 2.991 5.716 -4.862 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.395 3.086 -3.537 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.003 2.996 -5.178 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.081 5.714 -2.657 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.612 5.494 -2.188 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.000 1.411 -5.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.734 3.661 -2.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.282 0.448 -5.314 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.148 1.566 -4.126 1.00 0.00 H new ATOM 175 N LYS A 19 1.951 4.670 -7.022 1.00 0.00 N ATOM 176 CA LYS A 19 1.189 4.462 -8.250 1.00 0.00 C ATOM 177 C LYS A 19 1.201 2.984 -8.636 1.00 0.00 C ATOM 178 O LYS A 19 2.022 2.210 -8.145 1.00 0.00 O ATOM 179 CB LYS A 19 1.784 5.300 -9.386 1.00 0.00 C ATOM 180 CG LYS A 19 1.845 6.777 -8.968 1.00 0.00 C ATOM 181 CD LYS A 19 3.223 7.093 -8.380 1.00 0.00 C ATOM 182 CE LYS A 19 3.258 8.551 -7.919 1.00 0.00 C ATOM 183 NZ LYS A 19 4.580 8.842 -7.297 1.00 0.00 N ATOM 0 H LYS A 19 2.959 4.755 -7.156 1.00 0.00 H new ATOM 0 HA LYS A 19 0.159 4.774 -8.078 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.784 4.940 -9.630 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.178 5.192 -10.285 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.652 7.416 -9.829 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.069 6.989 -8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.433 6.430 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.998 6.918 -9.126 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.088 9.216 -8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.458 8.737 -7.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.605 9.833 -6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.724 8.216 -6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.335 8.680 -7.994 1.00 0.00 H new ATOM 197 N TYR A 20 0.280 2.600 -9.511 1.00 0.00 N ATOM 198 CA TYR A 20 0.189 1.212 -9.948 1.00 0.00 C ATOM 199 C TYR A 20 1.452 0.792 -10.696 1.00 0.00 C ATOM 200 O TYR A 20 2.032 -0.257 -10.416 1.00 0.00 O ATOM 201 CB TYR A 20 -1.027 1.031 -10.858 1.00 0.00 C ATOM 202 CG TYR A 20 -0.826 1.821 -12.129 1.00 0.00 C ATOM 203 CD1 TYR A 20 -1.222 3.164 -12.187 1.00 0.00 C ATOM 204 CD2 TYR A 20 -0.245 1.214 -13.248 1.00 0.00 C ATOM 205 CE1 TYR A 20 -1.035 3.897 -13.365 1.00 0.00 C ATOM 206 CE2 TYR A 20 -0.060 1.947 -14.426 1.00 0.00 C ATOM 207 CZ TYR A 20 -0.455 3.290 -14.484 1.00 0.00 C ATOM 208 OH TYR A 20 -0.272 4.013 -15.645 1.00 0.00 O ATOM 0 H TYR A 20 -0.410 3.224 -9.929 1.00 0.00 H new ATOM 0 HA TYR A 20 0.082 0.583 -9.064 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.166 -0.025 -11.091 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.930 1.366 -10.348 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.671 3.633 -11.324 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.061 0.179 -13.203 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.339 4.932 -13.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.387 1.478 -15.290 1.00 0.00 H new ATOM 0 HH TYR A 20 0.144 3.442 -16.324 1.00 0.00 H new ATOM 218 N ALA A 21 1.865 1.615 -11.655 1.00 0.00 N ATOM 219 CA ALA A 21 3.051 1.325 -12.456 1.00 0.00 C ATOM 220 C ALA A 21 4.251 0.971 -11.579 1.00 0.00 C ATOM 221 O ALA A 21 4.877 -0.075 -11.761 1.00 0.00 O ATOM 222 CB ALA A 21 3.397 2.534 -13.326 1.00 0.00 C ATOM 0 H ALA A 21 1.396 2.488 -11.897 1.00 0.00 H new ATOM 0 HA ALA A 21 2.824 0.464 -13.085 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.283 2.312 -13.922 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.561 2.757 -13.989 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.595 3.396 -12.689 1.00 0.00 H new ATOM 228 N GLU A 22 4.584 1.851 -10.642 1.00 0.00 N ATOM 229 CA GLU A 22 5.728 1.613 -9.767 1.00 0.00 C ATOM 230 C GLU A 22 5.466 0.444 -8.822 1.00 0.00 C ATOM 231 O GLU A 22 6.380 -0.317 -8.504 1.00 0.00 O ATOM 232 CB GLU A 22 6.048 2.871 -8.956 1.00 0.00 C ATOM 233 CG GLU A 22 4.879 3.205 -8.031 1.00 0.00 C ATOM 234 CD GLU A 22 5.144 4.526 -7.319 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.899 5.323 -7.852 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.590 4.722 -6.250 1.00 0.00 O ATOM 0 H GLU A 22 4.087 2.725 -10.469 1.00 0.00 H new ATOM 0 HA GLU A 22 6.582 1.363 -10.396 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.954 2.716 -8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.242 3.707 -9.627 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.956 3.271 -8.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.743 2.408 -7.300 1.00 0.00 H new ATOM 243 N LEU A 23 4.224 0.303 -8.368 1.00 0.00 N ATOM 244 CA LEU A 23 3.890 -0.785 -7.454 1.00 0.00 C ATOM 245 C LEU A 23 4.275 -2.133 -8.061 1.00 0.00 C ATOM 246 O LEU A 23 5.044 -2.892 -7.470 1.00 0.00 O ATOM 247 CB LEU A 23 2.384 -0.767 -7.146 1.00 0.00 C ATOM 248 CG LEU A 23 2.125 -0.016 -5.832 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.685 0.507 -5.815 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.332 -0.963 -4.646 1.00 0.00 C ATOM 0 H LEU A 23 3.446 0.915 -8.612 1.00 0.00 H new ATOM 0 HA LEU A 23 4.450 -0.644 -6.530 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.843 -0.287 -7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.008 -1.787 -7.072 1.00 0.00 H new ATOM 0 HG LEU A 23 2.820 0.820 -5.755 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.502 1.040 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.534 1.185 -6.655 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.007 -0.331 -5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.147 -0.426 -3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.640 -1.802 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.356 -1.336 -4.653 1.00 0.00 H new ATOM 262 N ARG A 24 3.745 -2.423 -9.247 1.00 0.00 N ATOM 263 CA ARG A 24 4.051 -3.686 -9.910 1.00 0.00 C ATOM 264 C ARG A 24 5.525 -3.745 -10.284 1.00 0.00 C ATOM 265 O ARG A 24 6.201 -4.739 -10.027 1.00 0.00 O ATOM 266 CB ARG A 24 3.194 -3.850 -11.168 1.00 0.00 C ATOM 267 CG ARG A 24 3.397 -2.651 -12.096 1.00 0.00 C ATOM 268 CD ARG A 24 2.289 -2.624 -13.149 1.00 0.00 C ATOM 269 NE ARG A 24 2.387 -3.793 -14.015 1.00 0.00 N ATOM 270 CZ ARG A 24 3.255 -3.832 -15.023 1.00 0.00 C ATOM 271 NH1 ARG A 24 4.034 -2.811 -15.250 1.00 0.00 N ATOM 272 NH2 ARG A 24 3.325 -4.889 -15.784 1.00 0.00 N ATOM 0 H ARG A 24 3.112 -1.811 -9.761 1.00 0.00 H new ATOM 0 HA ARG A 24 3.826 -4.498 -9.218 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.464 -4.771 -11.685 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.142 -3.935 -10.894 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.387 -1.726 -11.519 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.371 -2.714 -12.580 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.314 -2.605 -12.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.366 -1.714 -13.744 1.00 0.00 H new ATOM 0 HE ARG A 24 1.780 -4.595 -13.845 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.977 -1.984 -14.655 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.700 -2.839 -16.022 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.714 -5.686 -15.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.991 -4.918 -16.556 1.00 0.00 H new ATOM 286 N ASP A 25 6.018 -2.675 -10.891 1.00 0.00 N ATOM 287 CA ASP A 25 7.416 -2.624 -11.292 1.00 0.00 C ATOM 288 C ASP A 25 8.327 -2.907 -10.103 1.00 0.00 C ATOM 289 O ASP A 25 9.184 -3.789 -10.159 1.00 0.00 O ATOM 290 CB ASP A 25 7.744 -1.248 -11.876 1.00 0.00 C ATOM 291 CG ASP A 25 9.064 -1.306 -12.638 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.137 -2.049 -13.603 1.00 0.00 O ATOM 293 OD2 ASP A 25 9.983 -0.604 -12.246 1.00 0.00 O ATOM 0 H ASP A 25 5.478 -1.839 -11.115 1.00 0.00 H new ATOM 0 HA ASP A 25 7.583 -3.388 -12.051 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.944 -0.927 -12.543 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.808 -0.510 -11.076 1.00 0.00 H new ATOM 298 N THR A 26 8.138 -2.153 -9.025 1.00 0.00 N ATOM 299 CA THR A 26 8.954 -2.329 -7.830 1.00 0.00 C ATOM 300 C THR A 26 8.812 -3.740 -7.267 1.00 0.00 C ATOM 301 O THR A 26 9.771 -4.300 -6.737 1.00 0.00 O ATOM 302 CB THR A 26 8.548 -1.314 -6.761 1.00 0.00 C ATOM 303 OG1 THR A 26 8.405 -0.031 -7.358 1.00 0.00 O ATOM 304 CG2 THR A 26 9.626 -1.259 -5.679 1.00 0.00 C ATOM 0 H THR A 26 7.432 -1.420 -8.954 1.00 0.00 H new ATOM 0 HA THR A 26 9.995 -2.170 -8.111 1.00 0.00 H new ATOM 0 HB THR A 26 7.600 -1.613 -6.313 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.495 0.068 -7.707 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.339 -0.536 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.735 -2.243 -5.224 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.574 -0.958 -6.125 1.00 0.00 H new ATOM 312 N ILE A 27 7.614 -4.313 -7.370 1.00 0.00 N ATOM 313 CA ILE A 27 7.386 -5.658 -6.846 1.00 0.00 C ATOM 314 C ILE A 27 7.959 -6.716 -7.792 1.00 0.00 C ATOM 315 O ILE A 27 8.198 -7.853 -7.387 1.00 0.00 O ATOM 316 CB ILE A 27 5.880 -5.892 -6.616 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.666 -6.524 -5.235 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.301 -6.820 -7.694 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.199 -6.930 -5.069 1.00 0.00 C ATOM 0 H ILE A 27 6.800 -3.877 -7.803 1.00 0.00 H new ATOM 0 HA ILE A 27 7.902 -5.747 -5.890 1.00 0.00 H new ATOM 0 HB ILE A 27 5.368 -4.931 -6.671 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.309 -7.397 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.947 -5.817 -4.454 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.237 -6.971 -7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.440 -6.368 -8.676 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.814 -7.781 -7.661 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.055 -7.378 -4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.565 -6.049 -5.163 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.932 -7.653 -5.840 1.00 0.00 H new ATOM 331 N ASN A 28 8.170 -6.338 -9.051 1.00 0.00 N ATOM 332 CA ASN A 28 8.706 -7.272 -10.041 1.00 0.00 C ATOM 333 C ASN A 28 10.169 -6.957 -10.355 1.00 0.00 C ATOM 334 O ASN A 28 10.827 -7.702 -11.084 1.00 0.00 O ATOM 335 CB ASN A 28 7.860 -7.216 -11.323 1.00 0.00 C ATOM 336 CG ASN A 28 8.609 -6.489 -12.437 1.00 0.00 C ATOM 337 OD1 ASN A 28 8.835 -7.054 -13.506 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.008 -5.263 -12.246 1.00 0.00 N ATOM 0 H ASN A 28 7.981 -5.402 -9.408 1.00 0.00 H new ATOM 0 HA ASN A 28 8.660 -8.279 -9.626 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.613 -8.228 -11.645 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.918 -6.707 -11.120 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.509 -4.769 -12.984 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.819 -4.798 -11.358 1.00 0.00 H new ATOM 345 N THR A 29 10.675 -5.858 -9.800 1.00 0.00 N ATOM 346 CA THR A 29 12.066 -5.464 -10.030 1.00 0.00 C ATOM 347 C THR A 29 12.865 -5.554 -8.736 1.00 0.00 C ATOM 348 O THR A 29 13.955 -6.128 -8.706 1.00 0.00 O ATOM 349 CB THR A 29 12.129 -4.030 -10.572 1.00 0.00 C ATOM 350 OG1 THR A 29 11.391 -3.172 -9.715 1.00 0.00 O ATOM 351 CG2 THR A 29 11.539 -3.972 -11.989 1.00 0.00 C ATOM 0 H THR A 29 10.150 -5.229 -9.193 1.00 0.00 H new ATOM 0 HA THR A 29 12.498 -6.145 -10.763 1.00 0.00 H new ATOM 0 HB THR A 29 13.170 -3.708 -10.610 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.489 -3.534 -9.587 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.589 -2.949 -12.363 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.109 -4.627 -12.648 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.499 -4.298 -11.964 1.00 0.00 H new ATOM 359 N SER A 30 12.318 -4.983 -7.669 1.00 0.00 N ATOM 360 CA SER A 30 12.987 -5.006 -6.372 1.00 0.00 C ATOM 361 C SER A 30 12.529 -6.217 -5.565 1.00 0.00 C ATOM 362 O SER A 30 11.563 -6.886 -5.929 1.00 0.00 O ATOM 363 CB SER A 30 12.672 -3.719 -5.606 1.00 0.00 C ATOM 364 OG SER A 30 13.750 -2.803 -5.766 1.00 0.00 O ATOM 0 H SER A 30 11.419 -4.501 -7.675 1.00 0.00 H new ATOM 0 HA SER A 30 14.063 -5.076 -6.529 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.747 -3.278 -5.977 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.520 -3.939 -4.549 1.00 0.00 H new ATOM 0 HG SER A 30 13.552 -1.976 -5.278 1.00 0.00 H new ATOM 370 N CYS A 31 13.226 -6.494 -4.468 1.00 0.00 N ATOM 371 CA CYS A 31 12.874 -7.628 -3.623 1.00 0.00 C ATOM 372 C CYS A 31 13.425 -7.444 -2.213 1.00 0.00 C ATOM 373 O CYS A 31 14.628 -7.266 -2.022 1.00 0.00 O ATOM 374 CB CYS A 31 13.431 -8.920 -4.225 1.00 0.00 C ATOM 375 SG CYS A 31 12.866 -10.333 -3.244 1.00 0.00 S ATOM 0 H CYS A 31 14.030 -5.955 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 31 11.787 -7.689 -3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.100 -9.025 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.520 -8.887 -4.241 1.00 0.00 H new ATOM 0 HG CYS A 31 13.336 -11.432 -3.755 1.00 0.00 H new ATOM 381 N ASP A 32 12.533 -7.496 -1.231 1.00 0.00 N ATOM 382 CA ASP A 32 12.928 -7.342 0.164 1.00 0.00 C ATOM 383 C ASP A 32 11.728 -7.577 1.074 1.00 0.00 C ATOM 384 O ASP A 32 10.652 -7.022 0.850 1.00 0.00 O ATOM 385 CB ASP A 32 13.497 -5.938 0.404 1.00 0.00 C ATOM 386 CG ASP A 32 14.604 -5.989 1.454 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.281 -5.972 2.629 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.759 -6.044 1.066 1.00 0.00 O ATOM 0 H ASP A 32 11.534 -7.643 -1.374 1.00 0.00 H new ATOM 0 HA ASP A 32 13.699 -8.078 0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.889 -5.532 -0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.703 -5.268 0.734 1.00 0.00 H new ATOM 393 N ILE A 33 11.916 -8.402 2.098 1.00 0.00 N ATOM 394 CA ILE A 33 10.837 -8.702 3.035 1.00 0.00 C ATOM 395 C ILE A 33 10.003 -7.453 3.313 1.00 0.00 C ATOM 396 O ILE A 33 8.780 -7.527 3.431 1.00 0.00 O ATOM 397 CB ILE A 33 11.417 -9.234 4.349 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.673 -8.427 4.722 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.788 -10.711 4.184 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.809 -8.355 6.245 1.00 0.00 C ATOM 0 H ILE A 33 12.798 -8.872 2.301 1.00 0.00 H new ATOM 0 HA ILE A 33 10.195 -9.461 2.588 1.00 0.00 H new ATOM 0 HB ILE A 33 10.674 -9.133 5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.558 -8.894 4.290 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.608 -7.422 4.305 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.201 -11.089 5.119 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.898 -11.283 3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.530 -10.813 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.700 -7.783 6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.930 -7.868 6.666 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.895 -9.363 6.651 1.00 0.00 H new ATOM 412 N GLU A 34 10.673 -6.311 3.421 1.00 0.00 N ATOM 413 CA GLU A 34 9.986 -5.054 3.693 1.00 0.00 C ATOM 414 C GLU A 34 9.264 -4.545 2.448 1.00 0.00 C ATOM 415 O GLU A 34 8.074 -4.239 2.495 1.00 0.00 O ATOM 416 CB GLU A 34 10.994 -4.004 4.174 1.00 0.00 C ATOM 417 CG GLU A 34 12.118 -4.689 4.956 1.00 0.00 C ATOM 418 CD GLU A 34 12.774 -3.697 5.912 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.085 -3.212 6.794 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.953 -3.433 5.745 1.00 0.00 O ATOM 0 H GLU A 34 11.685 -6.230 3.325 1.00 0.00 H new ATOM 0 HA GLU A 34 9.244 -5.231 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.407 -3.465 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.495 -3.268 4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.719 -5.535 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.862 -5.086 4.265 1.00 0.00 H new ATOM 427 N LEU A 35 9.989 -4.450 1.338 1.00 0.00 N ATOM 428 CA LEU A 35 9.394 -3.969 0.094 1.00 0.00 C ATOM 429 C LEU A 35 8.150 -4.787 -0.243 1.00 0.00 C ATOM 430 O LEU A 35 7.078 -4.235 -0.484 1.00 0.00 O ATOM 431 CB LEU A 35 10.408 -4.082 -1.057 1.00 0.00 C ATOM 432 CG LEU A 35 10.228 -2.933 -2.072 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.740 -2.692 -2.355 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.857 -1.642 -1.532 1.00 0.00 C ATOM 0 H LEU A 35 10.977 -4.696 1.273 1.00 0.00 H new ATOM 0 HA LEU A 35 9.114 -2.924 0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.421 -4.062 -0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.284 -5.040 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 35 10.726 -3.219 -2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.633 -1.879 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.296 -3.599 -2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.232 -2.427 -1.428 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.723 -0.840 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.374 -1.367 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.922 -1.800 -1.359 1.00 0.00 H new ATOM 446 N LEU A 36 8.307 -6.108 -0.264 1.00 0.00 N ATOM 447 CA LEU A 36 7.197 -6.998 -0.581 1.00 0.00 C ATOM 448 C LEU A 36 6.103 -6.907 0.481 1.00 0.00 C ATOM 449 O LEU A 36 4.931 -6.721 0.158 1.00 0.00 O ATOM 450 CB LEU A 36 7.697 -8.440 -0.686 1.00 0.00 C ATOM 451 CG LEU A 36 8.943 -8.489 -1.576 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.391 -9.943 -1.741 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.617 -7.895 -2.952 1.00 0.00 C ATOM 0 H LEU A 36 9.188 -6.583 -0.066 1.00 0.00 H new ATOM 0 HA LEU A 36 6.775 -6.689 -1.538 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.931 -8.828 0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.916 -9.077 -1.101 1.00 0.00 H new ATOM 0 HG LEU A 36 9.742 -7.910 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.278 -9.981 -2.374 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.625 -10.365 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.590 -10.520 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.505 -7.931 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.817 -8.472 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.297 -6.860 -2.835 1.00 0.00 H new ATOM 465 N ALA A 37 6.490 -7.039 1.746 1.00 0.00 N ATOM 466 CA ALA A 37 5.520 -6.968 2.832 1.00 0.00 C ATOM 467 C ALA A 37 4.696 -5.691 2.720 1.00 0.00 C ATOM 468 O ALA A 37 3.466 -5.723 2.781 1.00 0.00 O ATOM 469 CB ALA A 37 6.235 -6.998 4.185 1.00 0.00 C ATOM 0 H ALA A 37 7.454 -7.193 2.041 1.00 0.00 H new ATOM 0 HA ALA A 37 4.857 -7.830 2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.499 -6.944 4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.803 -7.924 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.913 -6.147 4.257 1.00 0.00 H new ATOM 475 N ALA A 38 5.383 -4.566 2.552 1.00 0.00 N ATOM 476 CA ALA A 38 4.707 -3.282 2.428 1.00 0.00 C ATOM 477 C ALA A 38 3.852 -3.251 1.164 1.00 0.00 C ATOM 478 O ALA A 38 2.693 -2.839 1.196 1.00 0.00 O ATOM 479 CB ALA A 38 5.739 -2.152 2.386 1.00 0.00 C ATOM 0 H ALA A 38 6.400 -4.518 2.499 1.00 0.00 H new ATOM 0 HA ALA A 38 4.058 -3.144 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.227 -1.194 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.327 -2.162 3.304 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.400 -2.294 1.531 1.00 0.00 H new ATOM 485 N CYS A 39 4.431 -3.694 0.051 1.00 0.00 N ATOM 486 CA CYS A 39 3.707 -3.715 -1.214 1.00 0.00 C ATOM 487 C CYS A 39 2.400 -4.483 -1.062 1.00 0.00 C ATOM 488 O CYS A 39 1.329 -3.985 -1.412 1.00 0.00 O ATOM 489 CB CYS A 39 4.564 -4.374 -2.301 1.00 0.00 C ATOM 490 SG CYS A 39 3.857 -4.011 -3.927 1.00 0.00 S ATOM 0 H CYS A 39 5.389 -4.040 0.000 1.00 0.00 H new ATOM 0 HA CYS A 39 3.486 -2.687 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.588 -4.004 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.606 -5.452 -2.143 1.00 0.00 H new ATOM 0 HG CYS A 39 4.814 -3.765 -4.771 1.00 0.00 H new ATOM 496 N ARG A 40 2.494 -5.699 -0.535 1.00 0.00 N ATOM 497 CA ARG A 40 1.313 -6.529 -0.335 1.00 0.00 C ATOM 498 C ARG A 40 0.302 -5.809 0.551 1.00 0.00 C ATOM 499 O ARG A 40 -0.891 -5.780 0.249 1.00 0.00 O ATOM 500 CB ARG A 40 1.706 -7.858 0.313 1.00 0.00 C ATOM 501 CG ARG A 40 2.492 -8.707 -0.689 1.00 0.00 C ATOM 502 CD ARG A 40 2.657 -10.124 -0.136 1.00 0.00 C ATOM 503 NE ARG A 40 1.392 -10.846 -0.218 1.00 0.00 N ATOM 504 CZ ARG A 40 1.350 -12.171 -0.118 1.00 0.00 C ATOM 505 NH1 ARG A 40 2.452 -12.847 0.059 1.00 0.00 N ATOM 506 NH2 ARG A 40 0.206 -12.795 -0.195 1.00 0.00 N ATOM 0 H ARG A 40 3.371 -6.129 -0.240 1.00 0.00 H new ATOM 0 HA ARG A 40 0.860 -6.723 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.309 -7.676 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.814 -8.394 0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.970 -8.737 -1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.469 -8.261 -0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.425 -10.655 -0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.994 -10.081 0.900 1.00 0.00 H new ATOM 0 HE ARG A 40 0.525 -10.326 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.345 -12.359 0.121 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.420 -13.864 0.136 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.655 -12.266 -0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.173 -13.812 -0.118 1.00 0.00 H new ATOM 520 N GLU A 41 0.789 -5.224 1.640 1.00 0.00 N ATOM 521 CA GLU A 41 -0.084 -4.503 2.559 1.00 0.00 C ATOM 522 C GLU A 41 -0.876 -3.438 1.807 1.00 0.00 C ATOM 523 O GLU A 41 -2.069 -3.252 2.048 1.00 0.00 O ATOM 524 CB GLU A 41 0.745 -3.843 3.662 1.00 0.00 C ATOM 525 CG GLU A 41 1.189 -4.905 4.672 1.00 0.00 C ATOM 526 CD GLU A 41 0.013 -5.308 5.556 1.00 0.00 C ATOM 527 OE1 GLU A 41 -1.078 -4.816 5.317 1.00 0.00 O ATOM 528 OE2 GLU A 41 0.220 -6.103 6.458 1.00 0.00 O ATOM 0 H GLU A 41 1.774 -5.234 1.906 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.778 -5.213 3.008 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.616 -3.349 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.157 -3.073 4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.576 -5.778 4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.001 -4.517 5.287 1.00 0.00 H new ATOM 535 N GLU A 42 -0.205 -2.746 0.891 1.00 0.00 N ATOM 536 CA GLU A 42 -0.860 -1.706 0.106 1.00 0.00 C ATOM 537 C GLU A 42 -1.939 -2.313 -0.784 1.00 0.00 C ATOM 538 O GLU A 42 -3.071 -1.831 -0.821 1.00 0.00 O ATOM 539 CB GLU A 42 0.170 -0.976 -0.758 1.00 0.00 C ATOM 540 CG GLU A 42 1.078 -0.128 0.134 1.00 0.00 C ATOM 541 CD GLU A 42 0.320 1.095 0.637 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.034 1.927 -0.183 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.105 1.183 1.835 1.00 0.00 O ATOM 0 H GLU A 42 0.782 -2.885 0.676 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.325 -0.996 0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.765 -1.696 -1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.335 -0.342 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.429 -0.721 0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.960 0.185 -0.424 1.00 0.00 H new