USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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+ 180:sc= 0 (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 93:sc= 0.771 USER MOD Single : A 28 ASN : amide:sc= -8.15! C(o=-8.1!,f=-6.1!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.448 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.378 USER MOD Single : A 39 CYS SG : rot 140:sc= -4.29! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.790 4.499 2.694 1.00 0.00 N ATOM 100 CA LEU A 15 4.231 4.531 1.346 1.00 0.00 C ATOM 101 C LEU A 15 2.896 5.271 1.347 1.00 0.00 C ATOM 102 O LEU A 15 1.858 4.694 1.021 1.00 0.00 O ATOM 103 CB LEU A 15 4.019 3.104 0.823 1.00 0.00 C ATOM 104 CG LEU A 15 5.274 2.257 1.072 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.925 0.778 0.912 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.362 2.631 0.062 1.00 0.00 C ATOM 0 HA LEU A 15 4.933 5.052 0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.161 2.651 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.794 3.129 -0.243 1.00 0.00 H new ATOM 0 HG LEU A 15 5.640 2.444 2.082 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.814 0.173 1.088 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.153 0.506 1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.558 0.598 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.251 2.026 0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.999 2.447 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.613 3.686 0.171 1.00 0.00 H new ATOM 118 N SER A 16 2.932 6.548 1.720 1.00 0.00 N ATOM 119 CA SER A 16 1.720 7.363 1.765 1.00 0.00 C ATOM 120 C SER A 16 0.782 6.997 0.618 1.00 0.00 C ATOM 121 O SER A 16 -0.398 6.723 0.830 1.00 0.00 O ATOM 122 CB SER A 16 2.085 8.845 1.675 1.00 0.00 C ATOM 123 OG SER A 16 1.002 9.562 1.100 1.00 0.00 O ATOM 0 H SER A 16 3.783 7.039 1.994 1.00 0.00 H new ATOM 0 HA SER A 16 1.211 7.170 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.309 9.237 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.983 8.974 1.071 1.00 0.00 H new ATOM 0 HG SER A 16 1.233 10.513 1.043 1.00 0.00 H new ATOM 129 N LYS A 17 1.323 6.982 -0.594 1.00 0.00 N ATOM 130 CA LYS A 17 0.535 6.635 -1.769 1.00 0.00 C ATOM 131 C LYS A 17 1.458 6.317 -2.938 1.00 0.00 C ATOM 132 O LYS A 17 2.348 7.100 -3.270 1.00 0.00 O ATOM 133 CB LYS A 17 -0.392 7.798 -2.138 1.00 0.00 C ATOM 134 CG LYS A 17 -1.116 7.499 -3.457 1.00 0.00 C ATOM 135 CD LYS A 17 -1.850 6.158 -3.354 1.00 0.00 C ATOM 136 CE LYS A 17 -2.978 6.110 -4.387 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.458 4.707 -4.534 1.00 0.00 N ATOM 0 H LYS A 17 2.299 7.205 -0.788 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.069 5.756 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.120 7.959 -1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.186 8.718 -2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.825 8.296 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.399 7.469 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.153 5.337 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.256 6.030 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.799 6.756 -4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.623 6.487 -5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.225 4.674 -5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.673 4.103 -4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.812 4.363 -3.618 1.00 0.00 H new ATOM 151 N TRP A 18 1.239 5.162 -3.558 1.00 0.00 N ATOM 152 CA TRP A 18 2.056 4.732 -4.692 1.00 0.00 C ATOM 153 C TRP A 18 1.169 4.485 -5.909 1.00 0.00 C ATOM 154 O TRP A 18 -0.037 4.273 -5.775 1.00 0.00 O ATOM 155 CB TRP A 18 2.798 3.435 -4.332 1.00 0.00 C ATOM 156 CG TRP A 18 4.167 3.733 -3.796 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.488 4.764 -2.980 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.403 2.994 -4.020 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.840 4.706 -2.697 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.449 3.634 -3.315 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.714 1.842 -4.763 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.756 3.148 -3.344 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.029 1.350 -4.796 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.046 2.001 -4.089 1.00 0.00 C ATOM 0 H TRP A 18 0.503 4.506 -3.296 1.00 0.00 H new ATOM 0 HA TRP A 18 2.778 5.514 -4.925 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.226 2.878 -3.590 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.879 2.800 -5.215 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.800 5.510 -2.610 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.328 5.376 -2.103 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.936 1.332 -5.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.537 3.653 -2.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.257 0.464 -5.370 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.055 1.617 -4.119 1.00 0.00 H new ATOM 175 N LYS A 19 1.770 4.508 -7.096 1.00 0.00 N ATOM 176 CA LYS A 19 1.020 4.277 -8.325 1.00 0.00 C ATOM 177 C LYS A 19 1.069 2.799 -8.709 1.00 0.00 C ATOM 178 O LYS A 19 1.905 2.045 -8.208 1.00 0.00 O ATOM 179 CB LYS A 19 1.596 5.128 -9.462 1.00 0.00 C ATOM 180 CG LYS A 19 1.554 6.613 -9.074 1.00 0.00 C ATOM 181 CD LYS A 19 2.888 7.021 -8.442 1.00 0.00 C ATOM 182 CE LYS A 19 2.822 8.488 -8.013 1.00 0.00 C ATOM 183 NZ LYS A 19 4.036 8.829 -7.219 1.00 0.00 N ATOM 0 H LYS A 19 2.766 4.683 -7.232 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.018 4.563 -8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.622 4.826 -9.670 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.024 4.965 -10.376 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.357 7.223 -9.955 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.739 6.792 -8.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.103 6.389 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.700 6.876 -9.155 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.756 9.132 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.925 8.664 -7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.991 9.826 -6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.080 8.223 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.885 8.676 -7.800 1.00 0.00 H new ATOM 197 N TYR A 20 0.165 2.391 -9.592 1.00 0.00 N ATOM 198 CA TYR A 20 0.113 1.000 -10.031 1.00 0.00 C ATOM 199 C TYR A 20 1.378 0.632 -10.803 1.00 0.00 C ATOM 200 O TYR A 20 1.925 -0.460 -10.637 1.00 0.00 O ATOM 201 CB TYR A 20 -1.118 0.776 -10.920 1.00 0.00 C ATOM 202 CG TYR A 20 -2.173 1.806 -10.594 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.154 3.053 -11.231 1.00 0.00 C ATOM 204 CD2 TYR A 20 -3.171 1.515 -9.656 1.00 0.00 C ATOM 205 CE1 TYR A 20 -3.131 4.008 -10.929 1.00 0.00 C ATOM 206 CE2 TYR A 20 -4.148 2.471 -9.354 1.00 0.00 C ATOM 207 CZ TYR A 20 -4.128 3.718 -9.991 1.00 0.00 C ATOM 208 OH TYR A 20 -5.092 4.659 -9.694 1.00 0.00 O ATOM 0 H TYR A 20 -0.537 2.997 -10.016 1.00 0.00 H new ATOM 0 HA TYR A 20 0.043 0.363 -9.149 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.838 0.848 -11.971 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.514 -0.227 -10.764 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.385 3.278 -11.955 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.187 0.553 -9.165 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.116 4.970 -11.420 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.917 2.247 -8.630 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.708 4.296 -9.024 1.00 0.00 H new ATOM 218 N ALA A 21 1.830 1.547 -11.651 1.00 0.00 N ATOM 219 CA ALA A 21 3.024 1.313 -12.456 1.00 0.00 C ATOM 220 C ALA A 21 4.224 0.969 -11.577 1.00 0.00 C ATOM 221 O ALA A 21 4.836 -0.087 -11.738 1.00 0.00 O ATOM 222 CB ALA A 21 3.340 2.559 -13.286 1.00 0.00 C ATOM 0 H ALA A 21 1.390 2.455 -11.800 1.00 0.00 H new ATOM 0 HA ALA A 21 2.828 0.468 -13.116 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.232 2.380 -13.886 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.499 2.781 -13.944 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.514 3.405 -12.621 1.00 0.00 H new ATOM 228 N GLU A 22 4.565 1.868 -10.659 1.00 0.00 N ATOM 229 CA GLU A 22 5.704 1.644 -9.777 1.00 0.00 C ATOM 230 C GLU A 22 5.471 0.436 -8.873 1.00 0.00 C ATOM 231 O GLU A 22 6.390 -0.341 -8.621 1.00 0.00 O ATOM 232 CB GLU A 22 5.959 2.885 -8.918 1.00 0.00 C ATOM 233 CG GLU A 22 4.729 3.178 -8.062 1.00 0.00 C ATOM 234 CD GLU A 22 4.877 4.535 -7.387 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.325 5.458 -8.048 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.540 4.636 -6.219 1.00 0.00 O ATOM 0 H GLU A 22 4.075 2.749 -10.507 1.00 0.00 H new ATOM 0 HA GLU A 22 6.576 1.447 -10.400 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.829 2.726 -8.280 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.183 3.741 -9.555 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.833 3.167 -8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.605 2.399 -7.309 1.00 0.00 H new ATOM 243 N LEU A 23 4.243 0.280 -8.387 1.00 0.00 N ATOM 244 CA LEU A 23 3.929 -0.844 -7.511 1.00 0.00 C ATOM 245 C LEU A 23 4.344 -2.159 -8.168 1.00 0.00 C ATOM 246 O LEU A 23 5.116 -2.932 -7.602 1.00 0.00 O ATOM 247 CB LEU A 23 2.419 -0.873 -7.213 1.00 0.00 C ATOM 248 CG LEU A 23 2.137 -0.238 -5.846 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.683 0.236 -5.791 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.372 -1.270 -4.739 1.00 0.00 C ATOM 0 H LEU A 23 3.461 0.906 -8.580 1.00 0.00 H new ATOM 0 HA LEU A 23 4.480 -0.722 -6.578 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.877 -0.335 -7.991 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.058 -1.901 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 23 2.805 0.611 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.484 0.687 -4.819 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.511 0.973 -6.575 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.017 -0.614 -5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.171 -0.815 -3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.706 -2.120 -4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.407 -1.610 -4.772 1.00 0.00 H new ATOM 262 N ARG A 24 3.828 -2.401 -9.369 1.00 0.00 N ATOM 263 CA ARG A 24 4.151 -3.627 -10.092 1.00 0.00 C ATOM 264 C ARG A 24 5.640 -3.693 -10.408 1.00 0.00 C ATOM 265 O ARG A 24 6.299 -4.696 -10.135 1.00 0.00 O ATOM 266 CB ARG A 24 3.349 -3.686 -11.394 1.00 0.00 C ATOM 267 CG ARG A 24 3.735 -4.945 -12.174 1.00 0.00 C ATOM 268 CD ARG A 24 2.713 -5.189 -13.285 1.00 0.00 C ATOM 269 NE ARG A 24 3.222 -6.179 -14.229 1.00 0.00 N ATOM 270 CZ ARG A 24 2.560 -6.466 -15.344 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.436 -5.860 -15.612 1.00 0.00 N ATOM 272 NH2 ARG A 24 3.034 -7.355 -16.174 1.00 0.00 N ATOM 0 H ARG A 24 3.191 -1.772 -9.858 1.00 0.00 H new ATOM 0 HA ARG A 24 3.891 -4.477 -9.461 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.281 -3.693 -11.176 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.545 -2.798 -11.995 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.732 -4.830 -12.601 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.772 -5.804 -11.504 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.773 -5.535 -12.855 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.501 -4.255 -13.805 1.00 0.00 H new ATOM 0 HE ARG A 24 4.100 -6.658 -14.029 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.065 -5.165 -14.965 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.929 -6.082 -16.469 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.913 -7.829 -15.966 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.526 -7.575 -17.030 1.00 0.00 H new ATOM 286 N ASP A 25 6.165 -2.624 -10.988 1.00 0.00 N ATOM 287 CA ASP A 25 7.577 -2.583 -11.340 1.00 0.00 C ATOM 288 C ASP A 25 8.451 -2.865 -10.122 1.00 0.00 C ATOM 289 O ASP A 25 9.303 -3.752 -10.150 1.00 0.00 O ATOM 290 CB ASP A 25 7.931 -1.211 -11.917 1.00 0.00 C ATOM 291 CG ASP A 25 9.423 -1.140 -12.219 1.00 0.00 C ATOM 292 OD1 ASP A 25 10.184 -0.908 -11.293 1.00 0.00 O ATOM 293 OD2 ASP A 25 9.785 -1.317 -13.370 1.00 0.00 O ATOM 0 H ASP A 25 5.641 -1.781 -11.223 1.00 0.00 H new ATOM 0 HA ASP A 25 7.764 -3.354 -12.088 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.359 -1.032 -12.827 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.657 -0.428 -11.209 1.00 0.00 H new ATOM 298 N THR A 26 8.237 -2.104 -9.057 1.00 0.00 N ATOM 299 CA THR A 26 9.020 -2.275 -7.839 1.00 0.00 C ATOM 300 C THR A 26 8.887 -3.693 -7.286 1.00 0.00 C ATOM 301 O THR A 26 9.845 -4.240 -6.740 1.00 0.00 O ATOM 302 CB THR A 26 8.564 -1.275 -6.778 1.00 0.00 C ATOM 303 OG1 THR A 26 8.378 -0.001 -7.380 1.00 0.00 O ATOM 304 CG2 THR A 26 9.630 -1.177 -5.686 1.00 0.00 C ATOM 0 H THR A 26 7.533 -1.367 -9.011 1.00 0.00 H new ATOM 0 HA THR A 26 10.066 -2.098 -8.090 1.00 0.00 H new ATOM 0 HB THR A 26 7.624 -1.608 -6.339 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.444 0.095 -7.660 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.309 -0.464 -4.927 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.773 -2.156 -5.228 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.570 -0.841 -6.124 1.00 0.00 H new ATOM 312 N ILE A 27 7.702 -4.283 -7.415 1.00 0.00 N ATOM 313 CA ILE A 27 7.488 -5.634 -6.902 1.00 0.00 C ATOM 314 C ILE A 27 8.079 -6.675 -7.852 1.00 0.00 C ATOM 315 O ILE A 27 8.342 -7.811 -7.453 1.00 0.00 O ATOM 316 CB ILE A 27 5.981 -5.891 -6.681 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.775 -6.584 -5.328 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.412 -6.776 -7.797 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.319 -7.039 -5.192 1.00 0.00 C ATOM 0 H ILE A 27 6.889 -3.858 -7.861 1.00 0.00 H new ATOM 0 HA ILE A 27 7.999 -5.723 -5.943 1.00 0.00 H new ATOM 0 HB ILE A 27 5.459 -4.934 -6.694 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.443 -7.442 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.029 -5.901 -4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.349 -6.944 -7.622 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.547 -6.281 -8.759 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.935 -7.733 -7.805 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.180 -7.530 -4.229 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.660 -6.173 -5.256 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.080 -7.738 -5.994 1.00 0.00 H new ATOM 331 N ASN A 28 8.283 -6.286 -9.110 1.00 0.00 N ATOM 332 CA ASN A 28 8.841 -7.206 -10.101 1.00 0.00 C ATOM 333 C ASN A 28 10.298 -6.860 -10.412 1.00 0.00 C ATOM 334 O ASN A 28 10.958 -7.562 -11.179 1.00 0.00 O ATOM 335 CB ASN A 28 7.995 -7.164 -11.387 1.00 0.00 C ATOM 336 CG ASN A 28 8.735 -6.433 -12.501 1.00 0.00 C ATOM 337 OD1 ASN A 28 8.914 -6.977 -13.591 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.179 -5.225 -12.292 1.00 0.00 N ATOM 0 H ASN A 28 8.074 -5.353 -9.464 1.00 0.00 H new ATOM 0 HA ASN A 28 8.816 -8.215 -9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.760 -8.180 -11.706 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.046 -6.666 -11.187 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.676 -4.729 -13.032 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.030 -4.776 -11.388 1.00 0.00 H new ATOM 345 N THR A 29 10.800 -5.783 -9.807 1.00 0.00 N ATOM 346 CA THR A 29 12.186 -5.369 -10.027 1.00 0.00 C ATOM 347 C THR A 29 12.975 -5.442 -8.725 1.00 0.00 C ATOM 348 O THR A 29 14.072 -5.999 -8.683 1.00 0.00 O ATOM 349 CB THR A 29 12.237 -3.934 -10.569 1.00 0.00 C ATOM 350 OG1 THR A 29 11.479 -3.084 -9.718 1.00 0.00 O ATOM 351 CG2 THR A 29 11.660 -3.882 -11.991 1.00 0.00 C ATOM 0 H THR A 29 10.274 -5.187 -9.167 1.00 0.00 H new ATOM 0 HA THR A 29 12.630 -6.046 -10.757 1.00 0.00 H new ATOM 0 HB THR A 29 13.274 -3.600 -10.597 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.603 -3.489 -9.547 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.702 -2.859 -12.364 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.244 -4.530 -12.644 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.624 -4.220 -11.976 1.00 0.00 H new ATOM 359 N SER A 30 12.407 -4.879 -7.665 1.00 0.00 N ATOM 360 CA SER A 30 13.063 -4.887 -6.362 1.00 0.00 C ATOM 361 C SER A 30 12.627 -6.110 -5.561 1.00 0.00 C ATOM 362 O SER A 30 11.685 -6.806 -5.938 1.00 0.00 O ATOM 363 CB SER A 30 12.714 -3.608 -5.597 1.00 0.00 C ATOM 364 OG SER A 30 13.782 -2.678 -5.727 1.00 0.00 O ATOM 0 H SER A 30 11.499 -4.414 -7.681 1.00 0.00 H new ATOM 0 HA SER A 30 14.142 -4.931 -6.509 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.792 -3.177 -5.987 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.540 -3.835 -4.545 1.00 0.00 H new ATOM 0 HG SER A 30 13.562 -1.857 -5.240 1.00 0.00 H new ATOM 370 N CYS A 31 13.315 -6.367 -4.456 1.00 0.00 N ATOM 371 CA CYS A 31 12.983 -7.510 -3.614 1.00 0.00 C ATOM 372 C CYS A 31 13.512 -7.311 -2.198 1.00 0.00 C ATOM 373 O CYS A 31 14.707 -7.100 -1.993 1.00 0.00 O ATOM 374 CB CYS A 31 13.581 -8.786 -4.209 1.00 0.00 C ATOM 375 SG CYS A 31 13.052 -10.213 -3.228 1.00 0.00 S ATOM 0 H CYS A 31 14.099 -5.806 -4.124 1.00 0.00 H new ATOM 0 HA CYS A 31 11.898 -7.600 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.260 -8.903 -5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.669 -8.721 -4.219 1.00 0.00 H new ATOM 0 HG CYS A 31 13.558 -11.299 -3.734 1.00 0.00 H new ATOM 381 N ASP A 32 12.611 -7.387 -1.227 1.00 0.00 N ATOM 382 CA ASP A 32 12.989 -7.221 0.172 1.00 0.00 C ATOM 383 C ASP A 32 11.785 -7.488 1.071 1.00 0.00 C ATOM 384 O ASP A 32 10.699 -6.959 0.840 1.00 0.00 O ATOM 385 CB ASP A 32 13.519 -5.802 0.415 1.00 0.00 C ATOM 386 CG ASP A 32 14.634 -5.826 1.457 1.00 0.00 C ATOM 387 OD1 ASP A 32 15.584 -6.567 1.262 1.00 0.00 O ATOM 388 OD2 ASP A 32 14.521 -5.104 2.434 1.00 0.00 O ATOM 0 H ASP A 32 11.618 -7.562 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 32 13.778 -7.935 0.410 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.893 -5.381 -0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.709 -5.157 0.754 1.00 0.00 H new ATOM 393 N ILE A 33 11.987 -8.312 2.095 1.00 0.00 N ATOM 394 CA ILE A 33 10.909 -8.641 3.022 1.00 0.00 C ATOM 395 C ILE A 33 10.035 -7.419 3.290 1.00 0.00 C ATOM 396 O ILE A 33 8.815 -7.528 3.399 1.00 0.00 O ATOM 397 CB ILE A 33 11.495 -9.152 4.343 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.724 -8.308 4.721 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.910 -10.618 4.188 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.856 -8.240 6.245 1.00 0.00 C ATOM 0 H ILE A 33 12.879 -8.761 2.303 1.00 0.00 H new ATOM 0 HA ILE A 33 10.293 -9.419 2.570 1.00 0.00 H new ATOM 0 HB ILE A 33 10.743 -9.070 5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.624 -8.745 4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.627 -7.303 4.310 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.326 -10.980 5.128 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.039 -11.217 3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.661 -10.702 3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.728 -7.641 6.508 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.961 -7.783 6.668 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.973 -9.247 6.645 1.00 0.00 H new ATOM 412 N GLU A 34 10.671 -6.257 3.395 1.00 0.00 N ATOM 413 CA GLU A 34 9.945 -5.020 3.657 1.00 0.00 C ATOM 414 C GLU A 34 9.217 -4.541 2.404 1.00 0.00 C ATOM 415 O GLU A 34 8.016 -4.270 2.441 1.00 0.00 O ATOM 416 CB GLU A 34 10.917 -3.937 4.140 1.00 0.00 C ATOM 417 CG GLU A 34 12.077 -4.588 4.898 1.00 0.00 C ATOM 418 CD GLU A 34 12.737 -3.570 5.823 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.086 -3.143 6.762 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.883 -3.230 5.578 1.00 0.00 O ATOM 0 H GLU A 34 11.681 -6.146 3.303 1.00 0.00 H new ATOM 0 HA GLU A 34 9.204 -5.214 4.433 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.297 -3.370 3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.397 -3.230 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.712 -5.435 5.479 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.810 -4.978 4.192 1.00 0.00 H new ATOM 427 N LEU A 35 9.947 -4.432 1.298 1.00 0.00 N ATOM 428 CA LEU A 35 9.347 -3.978 0.048 1.00 0.00 C ATOM 429 C LEU A 35 8.131 -4.835 -0.296 1.00 0.00 C ATOM 430 O LEU A 35 7.045 -4.318 -0.551 1.00 0.00 O ATOM 431 CB LEU A 35 10.375 -4.064 -1.094 1.00 0.00 C ATOM 432 CG LEU A 35 10.190 -2.904 -2.094 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.702 -2.705 -2.418 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.763 -1.604 -1.512 1.00 0.00 C ATOM 0 H LEU A 35 10.942 -4.649 1.241 1.00 0.00 H new ATOM 0 HA LEU A 35 9.031 -2.942 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.384 -4.036 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.268 -5.017 -1.613 1.00 0.00 H new ATOM 0 HG LEU A 35 10.724 -3.156 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.590 -1.883 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.300 -3.618 -2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.158 -2.473 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.626 -0.793 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.244 -1.361 -0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.826 -1.733 -1.310 1.00 0.00 H new ATOM 446 N LEU A 36 8.329 -6.151 -0.306 1.00 0.00 N ATOM 447 CA LEU A 36 7.247 -7.075 -0.625 1.00 0.00 C ATOM 448 C LEU A 36 6.143 -7.006 0.425 1.00 0.00 C ATOM 449 O LEU A 36 4.972 -6.830 0.091 1.00 0.00 O ATOM 450 CB LEU A 36 7.790 -8.503 -0.711 1.00 0.00 C ATOM 451 CG LEU A 36 9.047 -8.525 -1.584 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.527 -9.969 -1.748 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.729 -7.932 -2.962 1.00 0.00 C ATOM 0 H LEU A 36 9.222 -6.598 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 36 6.825 -6.787 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.022 -8.875 0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.033 -9.166 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 36 9.828 -7.932 -1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.422 -9.986 -2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.757 -10.389 -0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.744 -10.561 -2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.626 -7.949 -3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.947 -8.522 -3.440 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.388 -6.903 -2.846 1.00 0.00 H new ATOM 465 N ALA A 37 6.518 -7.142 1.695 1.00 0.00 N ATOM 466 CA ALA A 37 5.534 -7.087 2.770 1.00 0.00 C ATOM 467 C ALA A 37 4.701 -5.817 2.658 1.00 0.00 C ATOM 468 O ALA A 37 3.470 -5.865 2.671 1.00 0.00 O ATOM 469 CB ALA A 37 6.234 -7.120 4.130 1.00 0.00 C ATOM 0 H ALA A 37 7.480 -7.289 2.000 1.00 0.00 H new ATOM 0 HA ALA A 37 4.879 -7.954 2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.488 -7.078 4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.810 -8.041 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.903 -6.264 4.216 1.00 0.00 H new ATOM 475 N ALA A 38 5.379 -4.681 2.540 1.00 0.00 N ATOM 476 CA ALA A 38 4.692 -3.402 2.422 1.00 0.00 C ATOM 477 C ALA A 38 3.810 -3.388 1.177 1.00 0.00 C ATOM 478 O ALA A 38 2.649 -2.980 1.230 1.00 0.00 O ATOM 479 CB ALA A 38 5.714 -2.264 2.347 1.00 0.00 C ATOM 0 H ALA A 38 6.397 -4.620 2.524 1.00 0.00 H new ATOM 0 HA ALA A 38 4.063 -3.261 3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.192 -1.311 2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.323 -2.262 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.356 -2.408 1.478 1.00 0.00 H new ATOM 485 N CYS A 39 4.366 -3.840 0.056 1.00 0.00 N ATOM 486 CA CYS A 39 3.617 -3.878 -1.194 1.00 0.00 C ATOM 487 C CYS A 39 2.303 -4.628 -0.998 1.00 0.00 C ATOM 488 O CYS A 39 1.236 -4.142 -1.374 1.00 0.00 O ATOM 489 CB CYS A 39 4.442 -4.569 -2.283 1.00 0.00 C ATOM 490 SG CYS A 39 3.703 -4.232 -3.901 1.00 0.00 S ATOM 0 H CYS A 39 5.325 -4.182 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 39 3.403 -2.854 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.471 -4.209 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.475 -5.643 -2.103 1.00 0.00 H new ATOM 0 HG CYS A 39 4.644 -4.015 -4.771 1.00 0.00 H new ATOM 496 N ARG A 40 2.390 -5.814 -0.404 1.00 0.00 N ATOM 497 CA ARG A 40 1.203 -6.623 -0.158 1.00 0.00 C ATOM 498 C ARG A 40 0.210 -5.860 0.714 1.00 0.00 C ATOM 499 O ARG A 40 -0.984 -5.818 0.418 1.00 0.00 O ATOM 500 CB ARG A 40 1.595 -7.929 0.535 1.00 0.00 C ATOM 501 CG ARG A 40 0.420 -8.909 0.486 1.00 0.00 C ATOM 502 CD ARG A 40 0.855 -10.255 1.065 1.00 0.00 C ATOM 503 NE ARG A 40 -0.200 -11.246 0.883 1.00 0.00 N ATOM 504 CZ ARG A 40 -1.243 -11.300 1.706 1.00 0.00 C ATOM 505 NH1 ARG A 40 -1.335 -10.455 2.697 1.00 0.00 N ATOM 506 NH2 ARG A 40 -2.174 -12.195 1.523 1.00 0.00 N ATOM 0 H ARG A 40 3.264 -6.233 -0.086 1.00 0.00 H new ATOM 0 HA ARG A 40 0.733 -6.848 -1.115 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.466 -8.365 0.046 1.00 0.00 H new ATOM 0 HB3 ARG A 40 1.876 -7.733 1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.422 -8.512 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.081 -9.036 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.769 -10.592 0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.083 -10.146 2.125 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.136 -11.909 0.111 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.607 -9.755 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.135 -10.495 3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.102 -12.854 0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.974 -12.236 2.155 1.00 0.00 H new ATOM 520 N GLU A 41 0.713 -5.255 1.785 1.00 0.00 N ATOM 521 CA GLU A 41 -0.140 -4.494 2.688 1.00 0.00 C ATOM 522 C GLU A 41 -0.916 -3.432 1.916 1.00 0.00 C ATOM 523 O GLU A 41 -2.095 -3.197 2.180 1.00 0.00 O ATOM 524 CB GLU A 41 0.710 -3.824 3.770 1.00 0.00 C ATOM 525 CG GLU A 41 1.168 -4.873 4.788 1.00 0.00 C ATOM 526 CD GLU A 41 1.935 -4.199 5.920 1.00 0.00 C ATOM 527 OE1 GLU A 41 1.291 -3.662 6.808 1.00 0.00 O ATOM 528 OE2 GLU A 41 3.153 -4.231 5.885 1.00 0.00 O ATOM 0 H GLU A 41 1.699 -5.277 2.047 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.847 -5.178 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.575 -3.339 3.318 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.133 -3.046 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.305 -5.405 5.188 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.801 -5.614 4.300 1.00 0.00 H new ATOM 535 N GLU A 42 -0.246 -2.794 0.962 1.00 0.00 N ATOM 536 CA GLU A 42 -0.884 -1.761 0.155 1.00 0.00 C ATOM 537 C GLU A 42 -1.987 -2.364 -0.709 1.00 0.00 C ATOM 538 O GLU A 42 -3.118 -1.877 -0.719 1.00 0.00 O ATOM 539 CB GLU A 42 0.154 -1.081 -0.739 1.00 0.00 C ATOM 540 CG GLU A 42 1.066 -0.199 0.117 1.00 0.00 C ATOM 541 CD GLU A 42 0.299 1.028 0.600 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.738 1.318 0.026 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.761 1.659 1.536 1.00 0.00 O ATOM 0 H GLU A 42 0.731 -2.972 0.730 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.325 -1.022 0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.745 -1.832 -1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.344 -0.478 -1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.437 -0.766 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.936 0.110 -0.463 1.00 0.00 H new