USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 Set 1.1: A 8 CYS SG : rot 110:sc= -2.03! USER MOD Set 1.2: A 11 CYS SG : rot -53:sc= -0.222 USER MOD Set 1.3: A 13 SER OG : rot -166:sc= -0.319 USER MOD Set 1.4: A 27 CYS SG : rot 141:sc= 2.23 USER MOD Set 1.5: A 30 CYS SG : rot -52:sc= -0.107 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -149:sc= -0.399 (180deg=-1.33!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.396 -8.724 -5.860 1.00 0.00 N ATOM 112 CA VAL A 7 1.720 -9.249 -6.161 1.00 0.00 C ATOM 113 C VAL A 7 2.728 -8.104 -6.286 1.00 0.00 C ATOM 114 O VAL A 7 2.337 -6.942 -6.404 1.00 0.00 O ATOM 115 CB VAL A 7 1.673 -10.151 -7.411 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.673 -11.293 -7.271 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.406 -9.348 -8.674 1.00 0.00 C ATOM 0 HA VAL A 7 2.058 -9.878 -5.338 1.00 0.00 H new ATOM 0 HB VAL A 7 2.662 -10.600 -7.499 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.680 -11.896 -8.179 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.948 -11.915 -6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.326 -10.885 -7.115 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.380 -10.019 -9.533 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.448 -8.836 -8.584 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.198 -8.612 -8.812 1.00 0.00 H new ATOM 127 N CYS A 8 3.956 -8.490 -6.628 1.00 0.00 N ATOM 128 CA CYS A 8 4.995 -7.539 -6.989 1.00 0.00 C ATOM 129 C CYS A 8 5.250 -7.615 -8.514 1.00 0.00 C ATOM 130 O CYS A 8 6.008 -8.478 -8.991 1.00 0.00 O ATOM 131 CB CYS A 8 6.280 -7.803 -6.215 1.00 0.00 C ATOM 132 SG CYS A 8 7.524 -6.492 -6.333 1.00 0.00 S ATOM 0 H CYS A 8 4.253 -9.465 -6.661 1.00 0.00 H new ATOM 0 HA CYS A 8 4.659 -6.536 -6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.030 -7.953 -5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.719 -8.734 -6.574 1.00 0.00 H new ATOM 0 HG CYS A 8 7.624 -5.885 -5.188 1.00 0.00 H new ATOM 137 N PRO A 9 4.900 -6.500 -9.194 1.00 0.00 N ATOM 138 CA PRO A 9 5.259 -6.283 -10.617 1.00 0.00 C ATOM 139 C PRO A 9 6.758 -6.119 -10.854 1.00 0.00 C ATOM 140 O PRO A 9 7.201 -5.960 -11.991 1.00 0.00 O ATOM 141 CB PRO A 9 4.449 -5.080 -11.091 1.00 0.00 C ATOM 142 CG PRO A 9 3.455 -4.726 -10.022 1.00 0.00 C ATOM 143 CD PRO A 9 3.928 -5.449 -8.768 1.00 0.00 C ATOM 0 HA PRO A 9 5.012 -7.170 -11.201 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.107 -4.235 -11.291 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.936 -5.312 -12.024 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.418 -3.648 -9.863 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.450 -5.042 -10.301 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.398 -4.750 -8.077 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.085 -5.897 -8.243 1.00 0.00 H new ATOM 151 N ALA A 10 7.480 -5.908 -9.756 1.00 0.00 N ATOM 152 CA ALA A 10 8.929 -5.757 -9.813 1.00 0.00 C ATOM 153 C ALA A 10 9.604 -7.121 -9.889 1.00 0.00 C ATOM 154 O ALA A 10 10.084 -7.531 -10.944 1.00 0.00 O ATOM 155 CB ALA A 10 9.428 -4.955 -8.616 1.00 0.00 C ATOM 0 H ALA A 10 7.085 -5.838 -8.818 1.00 0.00 H new ATOM 0 HA ALA A 10 9.190 -5.205 -10.716 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.512 -4.851 -8.674 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.968 -3.967 -8.623 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.162 -5.473 -7.695 1.00 0.00 H new ATOM 161 N CYS A 11 9.625 -7.822 -8.756 1.00 0.00 N ATOM 162 CA CYS A 11 10.483 -8.988 -8.602 1.00 0.00 C ATOM 163 C CYS A 11 9.769 -10.269 -9.007 1.00 0.00 C ATOM 164 O CYS A 11 10.342 -11.361 -8.931 1.00 0.00 O ATOM 165 CB CYS A 11 11.106 -9.059 -7.218 1.00 0.00 C ATOM 166 SG CYS A 11 9.979 -9.283 -5.832 1.00 0.00 S ATOM 0 H CYS A 11 9.059 -7.601 -7.937 1.00 0.00 H new ATOM 0 HA CYS A 11 11.317 -8.875 -9.295 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.823 -9.880 -7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.671 -8.142 -7.052 1.00 0.00 H new ATOM 0 HG CYS A 11 9.055 -8.369 -5.872 1.00 0.00 H new ATOM 171 N GLU A 12 8.459 -10.162 -9.204 1.00 0.00 N ATOM 172 CA GLU A 12 7.572 -11.316 -9.255 1.00 0.00 C ATOM 173 C GLU A 12 7.645 -12.098 -7.941 1.00 0.00 C ATOM 174 O GLU A 12 7.612 -13.332 -7.942 1.00 0.00 O ATOM 175 CB GLU A 12 7.956 -12.166 -10.454 1.00 0.00 C ATOM 176 CG GLU A 12 7.049 -13.330 -10.756 1.00 0.00 C ATOM 177 CD GLU A 12 5.580 -13.048 -10.908 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.115 -12.309 -11.758 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.915 -13.509 -9.955 1.00 0.00 O ATOM 0 H GLU A 12 7.982 -9.269 -9.333 1.00 0.00 H new ATOM 0 HA GLU A 12 6.536 -10.999 -9.374 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.994 -11.523 -11.333 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.964 -12.548 -10.295 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.398 -13.798 -11.677 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.169 -14.065 -9.960 1.00 0.00 H new ATOM 186 N SER A 13 7.401 -11.377 -6.848 1.00 0.00 N ATOM 187 CA SER A 13 7.066 -11.985 -5.570 1.00 0.00 C ATOM 188 C SER A 13 5.550 -12.183 -5.464 1.00 0.00 C ATOM 189 O SER A 13 4.793 -11.549 -6.201 1.00 0.00 O ATOM 190 CB SER A 13 7.589 -11.168 -4.397 1.00 0.00 C ATOM 191 OG SER A 13 7.182 -9.813 -4.486 1.00 0.00 O ATOM 0 H SER A 13 7.431 -10.358 -6.827 1.00 0.00 H new ATOM 0 HA SER A 13 7.555 -12.958 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.227 -11.597 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.677 -11.221 -4.371 1.00 0.00 H new ATOM 0 HG SER A 13 7.709 -9.271 -3.862 1.00 0.00 H new ATOM 197 N ALA A 14 5.141 -12.800 -4.360 1.00 0.00 N ATOM 198 CA ALA A 14 3.747 -12.781 -3.933 1.00 0.00 C ATOM 199 C ALA A 14 3.578 -12.089 -2.583 1.00 0.00 C ATOM 200 O ALA A 14 2.456 -11.905 -2.107 1.00 0.00 O ATOM 201 CB ALA A 14 3.207 -14.206 -3.874 1.00 0.00 C ATOM 0 H ALA A 14 5.761 -13.323 -3.741 1.00 0.00 H new ATOM 0 HA ALA A 14 3.177 -12.208 -4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.165 -14.187 -3.554 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.276 -14.662 -4.862 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.794 -14.788 -3.164 1.00 0.00 H new ATOM 207 N GLU A 15 4.701 -11.777 -1.952 1.00 0.00 N ATOM 208 CA GLU A 15 4.707 -11.356 -0.556 1.00 0.00 C ATOM 209 C GLU A 15 4.787 -9.828 -0.470 1.00 0.00 C ATOM 210 O GLU A 15 5.871 -9.258 -0.601 1.00 0.00 O ATOM 211 CB GLU A 15 5.897 -12.015 0.129 1.00 0.00 C ATOM 212 CG GLU A 15 6.091 -13.480 -0.157 1.00 0.00 C ATOM 213 CD GLU A 15 7.100 -14.226 0.670 1.00 0.00 C ATOM 214 OE1 GLU A 15 8.237 -14.203 0.151 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.813 -14.917 1.631 1.00 0.00 O ATOM 0 H GLU A 15 5.624 -11.807 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 15 3.788 -11.661 -0.056 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.802 -11.484 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.789 -11.886 1.206 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.127 -13.975 -0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.374 -13.582 -1.205 1.00 0.00 H new ATOM 222 N LEU A 16 3.725 -9.247 0.081 1.00 0.00 N ATOM 223 CA LEU A 16 3.697 -7.828 0.396 1.00 0.00 C ATOM 224 C LEU A 16 3.170 -7.608 1.812 1.00 0.00 C ATOM 225 O LEU A 16 2.752 -8.552 2.482 1.00 0.00 O ATOM 226 CB LEU A 16 2.870 -7.119 -0.688 1.00 0.00 C ATOM 227 CG LEU A 16 3.119 -7.543 -2.126 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.230 -6.769 -3.088 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.588 -7.300 -2.458 1.00 0.00 C ATOM 0 H LEU A 16 2.867 -9.745 0.319 1.00 0.00 H new ATOM 0 HA LEU A 16 4.699 -7.398 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.814 -7.274 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.057 -6.048 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 16 2.879 -8.601 -2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.430 -7.093 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.184 -6.955 -2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.439 -5.703 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.783 -7.600 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.818 -6.241 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.215 -7.885 -1.785 1.00 0.00 H new ATOM 241 N ILE A 17 3.359 -6.390 2.306 1.00 0.00 N ATOM 242 CA ILE A 17 3.159 -6.089 3.717 1.00 0.00 C ATOM 243 C ILE A 17 2.840 -4.609 3.905 1.00 0.00 C ATOM 244 O ILE A 17 3.216 -3.774 3.085 1.00 0.00 O ATOM 245 CB ILE A 17 4.423 -6.525 4.552 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.703 -6.045 3.820 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.451 -8.040 4.841 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.022 -6.344 4.573 1.00 0.00 C ATOM 0 H ILE A 17 3.653 -5.590 1.745 1.00 0.00 H new ATOM 0 HA ILE A 17 2.306 -6.658 4.086 1.00 0.00 H new ATOM 0 HB ILE A 17 4.373 -6.049 5.531 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.744 -6.518 2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.630 -4.970 3.653 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.343 -8.284 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.563 -8.319 5.409 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.467 -8.590 3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.866 -5.975 3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.007 -5.848 5.544 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.123 -7.420 4.716 1.00 0.00 H new ATOM 260 N TYR A 18 2.045 -4.323 4.931 1.00 0.00 N ATOM 261 CA TYR A 18 1.489 -2.992 5.126 1.00 0.00 C ATOM 262 C TYR A 18 2.171 -2.300 6.304 1.00 0.00 C ATOM 263 O TYR A 18 2.342 -2.894 7.367 1.00 0.00 O ATOM 264 CB TYR A 18 -0.039 -3.055 5.336 1.00 0.00 C ATOM 265 CG TYR A 18 -0.687 -1.715 5.597 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.285 -0.585 4.885 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.687 -1.563 6.561 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.892 0.651 5.085 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.300 -0.330 6.780 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.911 0.771 6.021 1.00 0.00 C ATOM 271 OH TYR A 18 -2.518 1.988 6.154 1.00 0.00 O ATOM 0 H TYR A 18 1.771 -5.000 5.643 1.00 0.00 H new ATOM 0 HA TYR A 18 1.677 -2.407 4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.497 -3.501 4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.252 -3.718 6.175 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.514 -0.671 4.163 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.991 -2.417 7.148 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.573 1.512 4.516 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.069 -0.230 7.531 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.214 1.933 6.842 1.00 0.00 H new ATOM 281 N ASP A 19 2.739 -1.132 6.023 1.00 0.00 N ATOM 282 CA ASP A 19 3.587 -0.434 6.973 1.00 0.00 C ATOM 283 C ASP A 19 2.790 0.700 7.651 1.00 0.00 C ATOM 284 O ASP A 19 2.757 1.844 7.174 1.00 0.00 O ATOM 285 CB ASP A 19 4.894 0.033 6.345 1.00 0.00 C ATOM 286 CG ASP A 19 6.096 -0.138 7.254 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.127 -1.044 8.100 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.039 0.664 7.082 1.00 0.00 O ATOM 0 H ASP A 19 2.623 -0.647 5.133 1.00 0.00 H new ATOM 0 HA ASP A 19 3.889 -1.132 7.754 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.064 -0.523 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.802 1.084 6.072 1.00 0.00 H new ATOM 293 N PRO A 20 2.286 0.395 8.865 1.00 0.00 N ATOM 294 CA PRO A 20 1.461 1.352 9.645 1.00 0.00 C ATOM 295 C PRO A 20 2.181 2.662 9.959 1.00 0.00 C ATOM 296 O PRO A 20 1.581 3.599 10.481 1.00 0.00 O ATOM 297 CB PRO A 20 1.000 0.614 10.893 1.00 0.00 C ATOM 298 CG PRO A 20 1.625 -0.750 10.907 1.00 0.00 C ATOM 299 CD PRO A 20 2.220 -0.946 9.520 1.00 0.00 C ATOM 0 HA PRO A 20 0.604 1.674 9.053 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.285 1.169 11.787 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.087 0.531 10.903 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.394 -0.820 11.676 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.883 -1.518 11.127 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.214 -1.388 9.588 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.607 -1.629 8.933 1.00 0.00 H new ATOM 307 N GLU A 21 3.494 2.648 9.763 1.00 0.00 N ATOM 308 CA GLU A 21 4.351 3.737 10.219 1.00 0.00 C ATOM 309 C GLU A 21 4.410 4.837 9.160 1.00 0.00 C ATOM 310 O GLU A 21 4.311 6.020 9.482 1.00 0.00 O ATOM 311 CB GLU A 21 5.732 3.158 10.502 1.00 0.00 C ATOM 312 CG GLU A 21 5.908 2.512 11.851 1.00 0.00 C ATOM 313 CD GLU A 21 6.590 3.313 12.924 1.00 0.00 C ATOM 314 OE1 GLU A 21 6.256 4.440 13.247 1.00 0.00 O ATOM 315 OE2 GLU A 21 7.637 2.762 13.325 1.00 0.00 O ATOM 0 H GLU A 21 3.990 1.893 9.290 1.00 0.00 H new ATOM 0 HA GLU A 21 3.955 4.188 11.129 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.960 2.419 9.734 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.467 3.957 10.404 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.922 2.229 12.219 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.472 1.590 11.711 1.00 0.00 H new ATOM 322 N ARG A 22 4.284 4.412 7.906 1.00 0.00 N ATOM 323 CA ARG A 22 4.203 5.334 6.784 1.00 0.00 C ATOM 324 C ARG A 22 2.800 5.321 6.183 1.00 0.00 C ATOM 325 O ARG A 22 2.460 6.174 5.364 1.00 0.00 O ATOM 326 CB ARG A 22 5.234 4.999 5.696 1.00 0.00 C ATOM 327 CG ARG A 22 6.675 4.952 6.181 1.00 0.00 C ATOM 328 CD ARG A 22 7.587 5.705 5.273 1.00 0.00 C ATOM 329 NE ARG A 22 8.674 6.348 5.997 1.00 0.00 N ATOM 330 CZ ARG A 22 8.529 7.489 6.675 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.424 8.222 6.573 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.535 7.930 7.430 1.00 0.00 N ATOM 0 H ARG A 22 4.236 3.428 7.643 1.00 0.00 H new ATOM 0 HA ARG A 22 4.425 6.330 7.167 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.980 4.033 5.259 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.156 5.740 4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.735 5.370 7.186 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.003 3.915 6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.001 5.024 4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.017 6.460 4.732 1.00 0.00 H new ATOM 0 HE ARG A 22 9.593 5.905 5.986 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.663 7.916 5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.337 9.090 7.101 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.403 7.397 7.485 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.437 8.800 7.953 1.00 0.00 H new ATOM 346 N GLY A 23 2.065 4.255 6.478 1.00 0.00 N ATOM 347 CA GLY A 23 0.813 3.967 5.791 1.00 0.00 C ATOM 348 C GLY A 23 1.085 3.473 4.373 1.00 0.00 C ATOM 349 O GLY A 23 0.615 4.060 3.401 1.00 0.00 O ATOM 0 H GLY A 23 2.317 3.573 7.193 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.252 3.213 6.344 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.194 4.864 5.758 1.00 0.00 H new ATOM 353 N GLU A 24 1.957 2.476 4.276 1.00 0.00 N ATOM 354 CA GLU A 24 2.529 2.077 2.993 1.00 0.00 C ATOM 355 C GLU A 24 2.554 0.551 2.886 1.00 0.00 C ATOM 356 O GLU A 24 3.269 -0.114 3.634 1.00 0.00 O ATOM 357 CB GLU A 24 3.928 2.669 2.903 1.00 0.00 C ATOM 358 CG GLU A 24 4.757 2.225 1.726 1.00 0.00 C ATOM 359 CD GLU A 24 6.205 2.628 1.701 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.915 1.863 2.389 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.608 3.678 1.232 1.00 0.00 O ATOM 0 H GLU A 24 2.285 1.928 5.071 1.00 0.00 H new ATOM 0 HA GLU A 24 1.927 2.448 2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.840 3.755 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.467 2.419 3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.710 1.137 1.674 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.286 2.608 0.820 1.00 0.00 H new ATOM 368 N ILE A 25 1.965 0.052 1.804 1.00 0.00 N ATOM 369 CA ILE A 25 2.097 -1.348 1.430 1.00 0.00 C ATOM 370 C ILE A 25 3.324 -1.541 0.539 1.00 0.00 C ATOM 371 O ILE A 25 3.580 -0.730 -0.350 1.00 0.00 O ATOM 372 CB ILE A 25 0.784 -1.860 0.727 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.455 -1.313 1.481 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.746 -3.398 0.587 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.912 0.093 1.022 1.00 0.00 C ATOM 0 H ILE A 25 1.388 0.603 1.168 1.00 0.00 H new ATOM 0 HA ILE A 25 2.239 -1.944 2.331 1.00 0.00 H new ATOM 0 HB ILE A 25 0.772 -1.475 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.282 -2.011 1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.231 -1.279 2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.180 -3.696 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.596 -3.730 -0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.796 -3.855 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.784 0.399 1.601 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.104 0.807 1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.171 0.064 -0.036 1.00 0.00 H new ATOM 387 N VAL A 26 4.165 -2.493 0.930 1.00 0.00 N ATOM 388 CA VAL A 26 5.485 -2.641 0.331 1.00 0.00 C ATOM 389 C VAL A 26 5.717 -4.102 -0.070 1.00 0.00 C ATOM 390 O VAL A 26 5.056 -4.999 0.455 1.00 0.00 O ATOM 391 CB VAL A 26 6.578 -2.095 1.269 1.00 0.00 C ATOM 392 CG1 VAL A 26 7.914 -1.899 0.560 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.145 -0.814 1.964 1.00 0.00 C ATOM 0 H VAL A 26 3.955 -3.174 1.660 1.00 0.00 H new ATOM 0 HA VAL A 26 5.539 -2.044 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 26 6.725 -2.859 2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.648 -1.513 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.259 -2.854 0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.791 -1.190 -0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.946 -0.465 2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.926 -0.051 1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.252 -1.007 2.559 1.00 0.00 H new ATOM 403 N CYS A 27 6.878 -4.322 -0.683 1.00 0.00 N ATOM 404 CA CYS A 27 7.373 -5.668 -0.943 1.00 0.00 C ATOM 405 C CYS A 27 8.289 -6.116 0.198 1.00 0.00 C ATOM 406 O CYS A 27 9.435 -5.666 0.283 1.00 0.00 O ATOM 407 CB CYS A 27 8.071 -5.740 -2.294 1.00 0.00 C ATOM 408 SG CYS A 27 8.438 -7.411 -2.883 1.00 0.00 S ATOM 0 H CYS A 27 7.496 -3.579 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 27 6.528 -6.355 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.447 -5.240 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.004 -5.180 -2.233 1.00 0.00 H new ATOM 0 HG CYS A 27 8.234 -7.474 -4.165 1.00 0.00 H new ATOM 413 N ALA A 28 7.926 -7.258 0.784 1.00 0.00 N ATOM 414 CA ALA A 28 8.725 -7.873 1.828 1.00 0.00 C ATOM 415 C ALA A 28 9.948 -8.580 1.260 1.00 0.00 C ATOM 416 O ALA A 28 10.778 -9.101 2.010 1.00 0.00 O ATOM 417 CB ALA A 28 7.866 -8.842 2.642 1.00 0.00 C ATOM 0 H ALA A 28 7.078 -7.773 0.547 1.00 0.00 H new ATOM 0 HA ALA A 28 9.087 -7.082 2.485 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.474 -9.299 3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.038 -8.299 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.474 -9.619 1.986 1.00 0.00 H new ATOM 423 N LYS A 29 10.162 -8.393 -0.037 1.00 0.00 N ATOM 424 CA LYS A 29 11.302 -8.984 -0.724 1.00 0.00 C ATOM 425 C LYS A 29 12.270 -7.899 -1.180 1.00 0.00 C ATOM 426 O LYS A 29 13.282 -7.643 -0.526 1.00 0.00 O ATOM 427 CB LYS A 29 10.870 -9.816 -1.933 1.00 0.00 C ATOM 428 CG LYS A 29 11.906 -10.849 -2.377 1.00 0.00 C ATOM 429 CD LYS A 29 12.201 -11.891 -1.314 1.00 0.00 C ATOM 430 CE LYS A 29 13.442 -11.667 -0.555 1.00 0.00 C ATOM 431 NZ LYS A 29 14.593 -11.413 -1.458 1.00 0.00 N ATOM 0 H LYS A 29 9.556 -7.833 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 29 11.797 -9.645 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.939 -10.330 -1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.660 -9.146 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.549 -11.348 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.831 -10.337 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.365 -11.923 -0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.255 -12.870 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.311 -10.819 0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.651 -12.537 0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.465 -11.768 -1.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.439 -11.902 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.682 -10.391 -1.628 1.00 0.00 H new ATOM 445 N CYS A 30 11.818 -7.095 -2.149 1.00 0.00 N ATOM 446 CA CYS A 30 12.725 -6.176 -2.827 1.00 0.00 C ATOM 447 C CYS A 30 12.749 -4.812 -2.148 1.00 0.00 C ATOM 448 O CYS A 30 13.481 -3.914 -2.582 1.00 0.00 O ATOM 449 CB CYS A 30 12.464 -6.105 -4.319 1.00 0.00 C ATOM 450 SG CYS A 30 10.874 -5.425 -4.833 1.00 0.00 S ATOM 0 H CYS A 30 10.851 -7.064 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 30 13.733 -6.580 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.253 -5.506 -4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.552 -7.112 -4.728 1.00 0.00 H new ATOM 0 HG CYS A 30 9.915 -6.046 -4.213 1.00 0.00 H new ATOM 455 N GLY A 31 11.699 -4.561 -1.357 1.00 0.00 N ATOM 456 CA GLY A 31 11.586 -3.300 -0.638 1.00 0.00 C ATOM 457 C GLY A 31 10.613 -2.347 -1.327 1.00 0.00 C ATOM 458 O GLY A 31 10.502 -1.182 -0.928 1.00 0.00 O ATOM 0 H GLY A 31 10.927 -5.210 -1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.250 -3.490 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.567 -2.831 -0.568 1.00 0.00 H new ATOM 462 N TYR A 32 10.237 -2.731 -2.549 1.00 0.00 N ATOM 463 CA TYR A 32 9.478 -1.854 -3.429 1.00 0.00 C ATOM 464 C TYR A 32 8.069 -1.649 -2.882 1.00 0.00 C ATOM 465 O TYR A 32 7.336 -2.607 -2.650 1.00 0.00 O ATOM 466 CB TYR A 32 9.437 -2.399 -4.870 1.00 0.00 C ATOM 467 CG TYR A 32 8.618 -1.562 -5.829 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.140 -0.378 -6.350 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.402 -2.024 -6.338 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.448 0.361 -7.304 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.694 -1.295 -7.293 1.00 0.00 C ATOM 472 CZ TYR A 32 7.229 -0.104 -7.779 1.00 0.00 C ATOM 473 OH TYR A 32 6.607 0.618 -8.760 1.00 0.00 O ATOM 0 H TYR A 32 10.448 -3.646 -2.948 1.00 0.00 H new ATOM 0 HA TYR A 32 9.982 -0.888 -3.462 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.457 -2.471 -5.248 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.032 -3.411 -4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.102 -0.028 -6.005 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.003 -2.963 -5.985 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.856 1.290 -7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.740 -1.650 -7.653 1.00 0.00 H new ATOM 0 HH TYR A 32 5.764 0.182 -9.002 1.00 0.00 H new ATOM 483 N VAL A 33 7.692 -0.381 -2.738 1.00 0.00 N ATOM 484 CA VAL A 33 6.346 -0.027 -2.323 1.00 0.00 C ATOM 485 C VAL A 33 5.324 -0.530 -3.342 1.00 0.00 C ATOM 486 O VAL A 33 5.644 -0.717 -4.514 1.00 0.00 O ATOM 487 CB VAL A 33 6.227 1.484 -2.041 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.820 1.888 -1.608 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.257 1.951 -1.026 1.00 0.00 C ATOM 0 H VAL A 33 8.305 0.417 -2.904 1.00 0.00 H new ATOM 0 HA VAL A 33 6.124 -0.526 -1.380 1.00 0.00 H new ATOM 0 HB VAL A 33 6.432 1.986 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.791 2.962 -1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.110 1.637 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.553 1.354 -0.696 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.140 3.021 -0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.112 1.415 -0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.259 1.752 -1.406 1.00 0.00 H new ATOM 499 N ILE A 34 4.062 -0.449 -2.940 1.00 0.00 N ATOM 500 CA ILE A 34 2.951 -0.854 -3.797 1.00 0.00 C ATOM 501 C ILE A 34 1.968 0.312 -3.931 1.00 0.00 C ATOM 502 O ILE A 34 2.066 1.102 -4.869 1.00 0.00 O ATOM 503 CB ILE A 34 2.275 -2.141 -3.190 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.274 -3.327 -3.298 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.901 -2.473 -3.796 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.475 -3.868 -4.734 1.00 0.00 C ATOM 0 H ILE A 34 3.780 -0.105 -2.022 1.00 0.00 H new ATOM 0 HA ILE A 34 3.302 -1.105 -4.798 1.00 0.00 H new ATOM 0 HB ILE A 34 2.055 -1.941 -2.141 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.240 -3.009 -2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.923 -4.140 -2.663 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.503 -3.372 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.218 -1.641 -3.626 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.007 -2.642 -4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.187 -4.693 -4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.521 -4.221 -5.127 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.858 -3.072 -5.372 1.00 0.00 H new ATOM 518 N GLU A 35 1.233 0.551 -2.849 1.00 0.00 N ATOM 519 CA GLU A 35 0.463 1.780 -2.694 1.00 0.00 C ATOM 520 C GLU A 35 0.634 2.328 -1.276 1.00 0.00 C ATOM 521 O GLU A 35 1.053 1.606 -0.374 1.00 0.00 O ATOM 522 CB GLU A 35 -0.994 1.459 -2.999 1.00 0.00 C ATOM 523 CG GLU A 35 -1.981 2.563 -2.727 1.00 0.00 C ATOM 524 CD GLU A 35 -1.855 3.827 -3.531 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.865 4.538 -3.529 1.00 0.00 O ATOM 526 OE2 GLU A 35 -2.933 4.145 -4.076 1.00 0.00 O ATOM 0 H GLU A 35 1.155 -0.094 -2.063 1.00 0.00 H new ATOM 0 HA GLU A 35 0.814 2.550 -3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.072 1.179 -4.049 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.284 0.586 -2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.983 2.164 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.906 2.828 -1.672 1.00 0.00 H new