USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 22 ASN : amide:sc= 0.235 K(o=0.37,f=-4.9!) USER MOD Set 1.2: A 24 CYS SG : rot 180:sc= 0.133 USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0.298 (180deg=0.278) USER MOD Single : A 18 LYS NZ :NH3+ -137:sc= 1.2 (180deg=-0.932!) USER MOD Single : A 19 THR OG1 : rot 4:sc= 1.51 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0302 USER MOD Single : A 27 ASN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.109 -6.546 -0.434 1.00 25.00 N ATOM 132 CA ASP A 10 -2.315 -6.150 -1.588 1.00 25.00 C ATOM 133 C ASP A 10 -1.059 -5.459 -1.078 1.00 25.00 C ATOM 134 O ASP A 10 -0.955 -4.229 -1.141 1.00 25.00 O ATOM 135 CB ASP A 10 -3.127 -5.193 -2.467 1.00 25.00 C ATOM 136 CG ASP A 10 -2.398 -4.794 -3.718 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.508 -5.642 -4.100 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.610 -3.776 -4.311 1.00 25.00 O ATOM 0 HA ASP A 10 -2.045 -7.020 -2.186 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.071 -5.667 -2.737 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.372 -4.299 -1.893 1.00 25.00 H new ATOM 143 N PRO A 11 -0.114 -6.231 -0.514 1.00 25.00 N ATOM 144 CA PRO A 11 1.031 -5.562 0.096 1.00 25.00 C ATOM 145 C PRO A 11 1.895 -4.832 -0.903 1.00 25.00 C ATOM 146 O PRO A 11 2.193 -5.333 -1.991 1.00 25.00 O ATOM 147 CB PRO A 11 1.787 -6.709 0.775 1.00 25.00 C ATOM 148 CG PRO A 11 1.370 -7.934 0.029 1.00 25.00 C ATOM 149 CD PRO A 11 -0.062 -7.688 -0.310 1.00 25.00 C ATOM 0 HA PRO A 11 0.725 -4.777 0.787 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.865 -6.560 0.720 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.529 -6.782 1.832 1.00 25.00 H new ATOM 0 HG2 PRO A 11 1.972 -8.078 -0.868 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.486 -8.830 0.638 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.363 -8.231 -1.206 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.726 -8.006 0.493 1.00 25.00 H new ATOM 157 N VAL A 12 2.270 -3.625 -0.526 1.00 25.00 N ATOM 158 CA VAL A 12 3.124 -2.771 -1.336 1.00 25.00 C ATOM 159 C VAL A 12 4.059 -2.076 -0.365 1.00 25.00 C ATOM 160 O VAL A 12 3.762 -1.988 0.829 1.00 25.00 O ATOM 161 CB VAL A 12 2.301 -1.718 -2.146 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.467 -2.405 -3.241 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.371 -0.912 -1.227 1.00 25.00 C ATOM 0 H VAL A 12 1.989 -3.204 0.359 1.00 25.00 H new ATOM 0 HA VAL A 12 3.665 -3.363 -2.074 1.00 25.00 H new ATOM 0 HB VAL A 12 3.013 -1.035 -2.610 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.902 -1.654 -3.793 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.130 -2.935 -3.925 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.777 -3.114 -2.782 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.812 -0.188 -1.820 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.676 -1.588 -0.730 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.965 -0.387 -0.478 1.00 25.00 H new ATOM 173 N CYS A 13 5.174 -1.577 -0.868 1.00 25.00 N ATOM 174 CA CYS A 13 6.153 -0.889 -0.043 1.00 25.00 C ATOM 175 C CYS A 13 6.291 0.532 -0.557 1.00 25.00 C ATOM 176 O CYS A 13 6.564 0.746 -1.744 1.00 25.00 O ATOM 177 CB CYS A 13 7.492 -1.605 -0.130 1.00 25.00 C ATOM 178 SG CYS A 13 8.753 -0.980 1.023 1.00 25.00 S ATOM 0 H CYS A 13 5.426 -1.636 -1.855 1.00 25.00 H new ATOM 0 HA CYS A 13 5.831 -0.881 0.998 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.336 -2.667 0.062 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.872 -1.517 -1.148 1.00 25.00 H new ATOM 183 N GLY A 14 6.087 1.502 0.318 1.00 25.00 N ATOM 184 CA GLY A 14 6.194 2.895 -0.078 1.00 25.00 C ATOM 185 C GLY A 14 7.640 3.339 -0.146 1.00 25.00 C ATOM 186 O GLY A 14 8.529 2.632 0.316 1.00 25.00 O ATOM 0 H GLY A 14 5.849 1.353 1.298 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.722 3.036 -1.050 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.653 3.520 0.633 1.00 25.00 H new ATOM 190 N LYS A 15 7.876 4.530 -0.676 1.00 25.00 N ATOM 191 CA LYS A 15 9.237 5.091 -0.770 1.00 25.00 C ATOM 192 C LYS A 15 9.821 5.438 0.597 1.00 25.00 C ATOM 193 O LYS A 15 11.014 5.630 0.732 1.00 25.00 O ATOM 194 CB LYS A 15 9.240 6.322 -1.686 1.00 25.00 C ATOM 195 CG LYS A 15 8.953 5.944 -3.132 1.00 25.00 C ATOM 196 CD LYS A 15 9.071 7.107 -4.095 1.00 25.00 C ATOM 197 CE LYS A 15 8.685 6.658 -5.511 1.00 25.00 C ATOM 198 NZ LYS A 15 9.586 5.569 -6.045 1.00 25.00 N ATOM 0 H LYS A 15 7.147 5.137 -1.052 1.00 25.00 H new ATOM 0 HA LYS A 15 9.876 4.320 -1.200 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.492 7.035 -1.340 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.208 6.820 -1.624 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.643 5.158 -3.438 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.947 5.528 -3.198 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.423 7.923 -3.774 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.091 7.490 -4.092 1.00 25.00 H new ATOM 0 HE2 LYS A 15 7.655 6.301 -5.506 1.00 25.00 H new ATOM 0 HE3 LYS A 15 8.722 7.516 -6.182 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 9.291 5.316 -7.010 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 10.569 5.909 -6.061 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 9.519 4.732 -5.432 1.00 25.00 H new ATOM 212 N ASP A 16 8.973 5.429 1.612 1.00 25.00 N ATOM 213 CA ASP A 16 9.400 5.615 3.003 1.00 25.00 C ATOM 214 C ASP A 16 9.931 4.284 3.580 1.00 25.00 C ATOM 215 O ASP A 16 10.303 4.193 4.743 1.00 25.00 O ATOM 216 CB ASP A 16 8.206 6.114 3.829 1.00 25.00 C ATOM 217 CG ASP A 16 8.600 6.558 5.228 1.00 25.00 C ATOM 218 OD1 ASP A 16 9.711 7.080 5.418 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.798 6.332 6.161 1.00 25.00 O ATOM 0 H ASP A 16 7.968 5.293 1.503 1.00 25.00 H new ATOM 0 HA ASP A 16 10.204 6.350 3.044 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.733 6.947 3.309 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.463 5.320 3.901 1.00 25.00 H new ATOM 224 N GLY A 17 9.939 3.238 2.765 1.00 25.00 N ATOM 225 CA GLY A 17 10.435 1.942 3.206 1.00 25.00 C ATOM 226 C GLY A 17 9.453 1.198 4.087 1.00 25.00 C ATOM 227 O GLY A 17 9.825 0.282 4.806 1.00 25.00 O ATOM 0 H GLY A 17 9.609 3.261 1.800 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.665 1.332 2.333 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.368 2.083 3.751 1.00 25.00 H new ATOM 231 N LYS A 18 8.193 1.616 4.071 1.00 25.00 N ATOM 232 CA LYS A 18 7.178 1.010 4.938 1.00 25.00 C ATOM 233 C LYS A 18 6.210 0.159 4.134 1.00 25.00 C ATOM 234 O LYS A 18 5.775 0.555 3.049 1.00 25.00 O ATOM 235 CB LYS A 18 6.395 2.093 5.696 1.00 25.00 C ATOM 236 CG LYS A 18 7.260 3.139 6.423 1.00 25.00 C ATOM 237 CD LYS A 18 8.233 2.532 7.443 1.00 25.00 C ATOM 238 CE LYS A 18 8.916 3.617 8.291 1.00 25.00 C ATOM 239 NZ LYS A 18 9.675 4.625 7.469 1.00 25.00 N ATOM 0 H LYS A 18 7.847 2.367 3.473 1.00 25.00 H new ATOM 0 HA LYS A 18 7.697 0.373 5.654 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.745 2.610 4.990 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.749 1.607 6.427 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.828 3.705 5.684 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.607 3.847 6.933 1.00 25.00 H new ATOM 0 HD2 LYS A 18 7.694 1.845 8.096 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.990 1.948 6.921 1.00 25.00 H new ATOM 0 HE2 LYS A 18 8.161 4.135 8.882 1.00 25.00 H new ATOM 0 HE3 LYS A 18 9.601 3.142 8.994 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 10.591 4.823 7.921 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.835 4.245 6.514 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 9.124 5.505 7.403 1.00 25.00 H new ATOM 253 N THR A 19 5.859 -0.993 4.683 1.00 25.00 N ATOM 254 CA THR A 19 4.876 -1.885 4.069 1.00 25.00 C ATOM 255 C THR A 19 3.475 -1.404 4.406 1.00 25.00 C ATOM 256 O THR A 19 3.165 -1.140 5.566 1.00 25.00 O ATOM 257 CB THR A 19 5.024 -3.333 4.604 1.00 25.00 C ATOM 258 OG1 THR A 19 6.283 -3.861 4.189 1.00 25.00 O ATOM 259 CG2 THR A 19 3.942 -4.256 4.056 1.00 25.00 C ATOM 0 H THR A 19 6.243 -1.339 5.562 1.00 25.00 H new ATOM 0 HA THR A 19 5.045 -1.877 2.992 1.00 25.00 H new ATOM 0 HB THR A 19 4.940 -3.287 5.690 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.789 -3.167 3.716 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.083 -5.260 4.456 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.961 -3.882 4.351 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.006 -4.287 2.968 1.00 25.00 H new ATOM 267 N TYR A 20 2.620 -1.345 3.398 1.00 25.00 N ATOM 268 CA TYR A 20 1.211 -1.034 3.592 1.00 25.00 C ATOM 269 C TYR A 20 0.425 -2.269 3.198 1.00 25.00 C ATOM 270 O TYR A 20 0.761 -2.927 2.217 1.00 25.00 O ATOM 271 CB TYR A 20 0.826 0.170 2.749 1.00 25.00 C ATOM 272 CG TYR A 20 1.457 1.429 3.280 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.746 1.826 2.869 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.784 2.216 4.229 1.00 25.00 C ATOM 275 CE1 TYR A 20 3.352 2.992 3.401 1.00 25.00 C ATOM 276 CE2 TYR A 20 1.387 3.383 4.766 1.00 25.00 C ATOM 277 CZ TYR A 20 2.669 3.754 4.347 1.00 25.00 C ATOM 278 OH TYR A 20 3.273 4.867 4.871 1.00 25.00 O ATOM 0 H TYR A 20 2.880 -1.510 2.426 1.00 25.00 H new ATOM 0 HA TYR A 20 0.997 -0.776 4.629 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.139 0.010 1.717 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.258 0.279 2.740 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.279 1.234 2.139 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.205 1.929 4.554 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.338 3.288 3.075 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.859 3.981 5.494 1.00 25.00 H new ATOM 0 HH TYR A 20 2.671 5.293 5.516 1.00 25.00 H new ATOM 288 N SER A 21 -0.579 -2.609 3.995 1.00 25.00 N ATOM 289 CA SER A 21 -1.331 -3.847 3.805 1.00 25.00 C ATOM 290 C SER A 21 -2.012 -3.925 2.446 1.00 25.00 C ATOM 291 O SER A 21 -1.840 -4.891 1.721 1.00 25.00 O ATOM 292 CB SER A 21 -2.371 -3.985 4.913 1.00 25.00 C ATOM 293 OG SER A 21 -1.818 -3.558 6.147 1.00 25.00 O ATOM 0 H SER A 21 -0.894 -2.044 4.783 1.00 25.00 H new ATOM 0 HA SER A 21 -0.616 -4.669 3.848 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.252 -3.390 4.673 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.698 -5.022 4.990 1.00 25.00 H new ATOM 0 HG SER A 21 -2.490 -3.647 6.855 1.00 25.00 H new ATOM 299 N ASN A 22 -2.850 -2.947 2.136 1.00 25.00 N ATOM 300 CA ASN A 22 -3.340 -2.767 0.770 1.00 25.00 C ATOM 301 C ASN A 22 -2.720 -1.515 0.139 1.00 25.00 C ATOM 302 O ASN A 22 -2.204 -0.633 0.840 1.00 25.00 O ATOM 303 CB ASN A 22 -4.878 -2.797 0.686 1.00 25.00 C ATOM 304 CG ASN A 22 -5.542 -1.767 1.552 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.918 -0.838 2.022 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.818 -1.919 1.755 1.00 25.00 N ATOM 0 H ASN A 22 -3.206 -2.266 2.807 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.012 -3.621 0.177 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.181 -2.641 -0.349 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.231 -3.787 0.976 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.328 -1.244 2.326 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.309 -2.713 1.343 1.00 25.00 H new ATOM 313 N LEU A 23 -2.884 -1.386 -1.170 1.00 25.00 N ATOM 314 CA LEU A 23 -2.488 -0.178 -1.894 1.00 25.00 C ATOM 315 C LEU A 23 -3.287 1.034 -1.400 1.00 25.00 C ATOM 316 O LEU A 23 -2.822 2.166 -1.454 1.00 25.00 O ATOM 317 CB LEU A 23 -2.740 -0.388 -3.393 1.00 25.00 C ATOM 318 CG LEU A 23 -2.349 0.754 -4.349 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.848 1.025 -4.326 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.785 0.392 -5.766 1.00 25.00 C ATOM 0 H LEU A 23 -3.293 -2.110 -1.761 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.429 0.013 -1.717 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.201 -1.284 -3.702 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.802 -0.592 -3.530 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.853 1.662 -4.017 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.614 1.837 -5.014 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.544 1.305 -3.317 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.311 0.126 -4.630 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.511 1.197 -6.448 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.291 -0.529 -6.075 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.865 0.249 -5.789 1.00 25.00 H new ATOM 332 N CYS A 24 -4.483 0.790 -0.889 1.00 25.00 N ATOM 333 CA CYS A 24 -5.327 1.868 -0.390 1.00 25.00 C ATOM 334 C CYS A 24 -4.668 2.614 0.771 1.00 25.00 C ATOM 335 O CYS A 24 -4.659 3.834 0.790 1.00 25.00 O ATOM 336 CB CYS A 24 -6.676 1.306 0.052 1.00 25.00 C ATOM 337 SG CYS A 24 -7.277 -0.022 -1.031 1.00 25.00 S ATOM 0 H CYS A 24 -4.892 -0.141 -0.808 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.472 2.581 -1.202 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.590 0.927 1.070 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.410 2.111 0.073 1.00 25.00 H new ATOM 0 HG CYS A 24 -8.424 -0.452 -0.595 1.00 25.00 H new ATOM 342 N TRP A 25 -4.086 1.897 1.722 1.00 25.00 N ATOM 343 CA TRP A 25 -3.412 2.552 2.842 1.00 25.00 C ATOM 344 C TRP A 25 -2.146 3.270 2.390 1.00 25.00 C ATOM 345 O TRP A 25 -1.812 4.317 2.930 1.00 25.00 O ATOM 346 CB TRP A 25 -3.081 1.555 3.954 1.00 25.00 C ATOM 347 CG TRP A 25 -4.284 1.197 4.776 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.873 -0.017 4.892 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.054 2.077 5.622 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.950 0.021 5.729 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.100 1.297 6.198 1.00 25.00 C ATOM 352 CE3 TRP A 25 -4.966 3.446 5.952 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.057 1.846 7.075 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -5.928 4.003 6.836 1.00 25.00 C ATOM 355 CH2 TRP A 25 -6.964 3.192 7.388 1.00 25.00 C ATOM 0 H TRP A 25 -4.064 0.877 1.745 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.104 3.295 3.239 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.662 0.650 3.514 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.314 1.979 4.602 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.532 -0.907 4.384 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.546 -0.772 5.966 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.180 4.060 5.539 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -7.842 1.233 7.492 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -5.875 5.051 7.093 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -7.686 3.634 8.059 1.00 25.00 H new ATOM 366 N LEU A 26 -1.488 2.756 1.359 1.00 25.00 N ATOM 367 CA LEU A 26 -0.321 3.439 0.787 1.00 25.00 C ATOM 368 C LEU A 26 -0.777 4.790 0.226 1.00 25.00 C ATOM 369 O LEU A 26 -0.152 5.825 0.464 1.00 25.00 O ATOM 370 CB LEU A 26 0.309 2.556 -0.312 1.00 25.00 C ATOM 371 CG LEU A 26 1.539 3.013 -1.122 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.148 3.926 -2.283 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.582 3.683 -0.262 1.00 25.00 C ATOM 0 H LEU A 26 -1.734 1.878 0.901 1.00 25.00 H new ATOM 0 HA LEU A 26 0.438 3.611 1.550 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.577 1.610 0.160 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.480 2.341 -1.033 1.00 25.00 H new ATOM 0 HG LEU A 26 1.981 2.104 -1.531 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.043 4.225 -2.828 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.476 3.393 -2.955 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.646 4.812 -1.896 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.426 3.985 -0.882 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.150 4.562 0.215 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.925 2.986 0.503 1.00 25.00 H new ATOM 385 N ASN A 27 -1.899 4.778 -0.480 1.00 25.00 N ATOM 386 CA ASN A 27 -2.457 5.995 -1.063 1.00 25.00 C ATOM 387 C ASN A 27 -2.920 6.974 0.019 1.00 25.00 C ATOM 388 O ASN A 27 -2.671 8.165 -0.086 1.00 25.00 O ATOM 389 CB ASN A 27 -3.630 5.631 -1.985 1.00 25.00 C ATOM 390 CG ASN A 27 -4.187 6.826 -2.734 1.00 25.00 C ATOM 391 OD1 ASN A 27 -3.337 7.735 -3.133 1.00 25.00 O flip ATOM 392 ND2 ASN A 27 -5.378 6.903 -2.968 1.00 25.00 N flip ATOM 0 H ASN A 27 -2.444 3.936 -0.665 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.675 6.488 -1.641 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.301 4.880 -2.703 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.424 5.178 -1.392 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -6.010 6.173 -2.640 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -5.744 7.697 -3.493 1.00 25.00 H new ATOM 399 N GLU A 28 -3.556 6.467 1.068 1.00 25.00 N ATOM 400 CA GLU A 28 -4.015 7.316 2.174 1.00 25.00 C ATOM 401 C GLU A 28 -2.846 7.992 2.889 1.00 25.00 C ATOM 402 O GLU A 28 -2.983 9.100 3.389 1.00 25.00 O ATOM 403 CB GLU A 28 -4.794 6.491 3.208 1.00 25.00 C ATOM 404 CG GLU A 28 -6.203 6.077 2.775 1.00 25.00 C ATOM 405 CD GLU A 28 -7.091 7.254 2.476 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.097 8.157 3.409 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.753 7.343 1.483 1.00 25.00 O ATOM 0 H GLU A 28 -3.768 5.476 1.181 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.660 8.077 1.735 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.222 5.592 3.439 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -4.868 7.068 4.130 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.135 5.445 1.890 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.658 5.475 3.562 1.00 25.00 H new ATOM 414 N ALA A 29 -1.708 7.315 2.948 1.00 25.00 N ATOM 415 CA ALA A 29 -0.524 7.861 3.604 1.00 25.00 C ATOM 416 C ALA A 29 0.197 8.881 2.705 1.00 25.00 C ATOM 417 O ALA A 29 1.046 9.633 3.169 1.00 25.00 O ATOM 418 CB ALA A 29 0.414 6.723 3.988 1.00 25.00 C ATOM 0 H ALA A 29 -1.578 6.385 2.549 1.00 25.00 H new ATOM 0 HA ALA A 29 -0.838 8.389 4.504 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.298 7.130 4.478 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.098 6.044 4.670 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.713 6.180 3.092 1.00 25.00 H new ATOM 424 N GLY A 30 -0.154 8.899 1.426 1.00 25.00 N ATOM 425 CA GLY A 30 0.401 9.879 0.501 1.00 25.00 C ATOM 426 C GLY A 30 1.814 9.591 0.033 1.00 25.00 C ATOM 427 O GLY A 30 2.454 10.443 -0.581 1.00 25.00 O ATOM 0 H GLY A 30 -0.818 8.249 1.006 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.249 9.941 -0.372 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.386 10.858 0.980 1.00 25.00 H new ATOM 431 N VAL A 31 2.318 8.399 0.310 1.00 25.00 N ATOM 432 CA VAL A 31 3.660 8.032 -0.097 1.00 25.00 C ATOM 433 C VAL A 31 3.580 7.468 -1.494 1.00 25.00 C ATOM 434 O VAL A 31 2.625 6.791 -1.855 1.00 25.00 O ATOM 435 CB VAL A 31 4.296 6.941 0.817 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.799 7.187 0.969 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.630 6.909 2.189 1.00 25.00 C ATOM 0 H VAL A 31 1.815 7.670 0.816 1.00 25.00 H new ATOM 0 HA VAL A 31 4.281 8.925 -0.033 1.00 25.00 H new ATOM 0 HB VAL A 31 4.138 5.973 0.342 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.231 6.418 1.610 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.274 7.152 -0.011 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.964 8.167 1.417 1.00 25.00 H new ATOM 0 HG21 VAL A 31 4.096 6.138 2.802 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.748 7.878 2.673 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.569 6.688 2.073 1.00 25.00 H new ATOM 447 N GLY A 32 4.615 7.710 -2.270 1.00 25.00 N ATOM 448 CA GLY A 32 4.710 7.090 -3.575 1.00 25.00 C ATOM 449 C GLY A 32 5.033 5.624 -3.369 1.00 25.00 C ATOM 450 O GLY A 32 5.659 5.265 -2.370 1.00 25.00 O ATOM 0 H GLY A 32 5.393 8.323 -2.025 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.773 7.202 -4.120 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.485 7.572 -4.171 1.00 25.00 H new ATOM 454 N LEU A 33 4.628 4.778 -4.301 1.00 25.00 N ATOM 455 CA LEU A 33 4.946 3.355 -4.241 1.00 25.00 C ATOM 456 C LEU A 33 6.388 3.185 -4.709 1.00 25.00 C ATOM 457 O LEU A 33 6.814 3.858 -5.647 1.00 25.00 O ATOM 458 CB LEU A 33 3.992 2.571 -5.156 1.00 25.00 C ATOM 459 CG LEU A 33 4.159 1.038 -5.190 1.00 25.00 C ATOM 460 CD1 LEU A 33 2.791 0.390 -5.319 1.00 25.00 C ATOM 461 CD2 LEU A 33 5.040 0.576 -6.360 1.00 25.00 C ATOM 0 H LEU A 33 4.075 5.051 -5.114 1.00 25.00 H new ATOM 0 HA LEU A 33 4.831 2.975 -3.226 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.970 2.794 -4.851 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.111 2.948 -6.172 1.00 25.00 H new ATOM 0 HG LEU A 33 4.648 0.738 -4.263 1.00 25.00 H new ATOM 0 HD11 LEU A 33 2.903 -0.694 -5.344 1.00 25.00 H new ATOM 0 HD12 LEU A 33 2.173 0.672 -4.466 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.314 0.727 -6.240 1.00 25.00 H new ATOM 0 HD21 LEU A 33 5.128 -0.510 -6.342 1.00 25.00 H new ATOM 0 HD22 LEU A 33 4.588 0.888 -7.301 1.00 25.00 H new ATOM 0 HD23 LEU A 33 6.030 1.022 -6.268 1.00 25.00 H new ATOM 473 N ASP A 34 7.125 2.282 -4.078 1.00 25.00 N ATOM 474 CA ASP A 34 8.481 1.962 -4.524 1.00 25.00 C ATOM 475 C ASP A 34 8.566 0.507 -4.962 1.00 25.00 C ATOM 476 O ASP A 34 8.901 0.213 -6.106 1.00 25.00 O ATOM 477 CB ASP A 34 9.487 2.224 -3.405 1.00 25.00 C ATOM 478 CG ASP A 34 10.862 2.562 -3.941 1.00 25.00 C ATOM 479 OD1 ASP A 34 10.947 3.443 -4.826 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.856 1.970 -3.479 1.00 25.00 O ATOM 0 H ASP A 34 6.813 1.759 -3.260 1.00 25.00 H new ATOM 0 HA ASP A 34 8.721 2.602 -5.373 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.130 3.044 -2.782 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.554 1.344 -2.766 1.00 25.00 H new ATOM 485 N HIS A 35 8.244 -0.410 -4.060 1.00 25.00 N ATOM 486 CA HIS A 35 8.224 -1.835 -4.389 1.00 25.00 C ATOM 487 C HIS A 35 6.806 -2.380 -4.365 1.00 25.00 C ATOM 488 O HIS A 35 5.955 -1.870 -3.637 1.00 25.00 O ATOM 489 CB HIS A 35 9.126 -2.621 -3.442 1.00 25.00 C ATOM 490 CG HIS A 35 10.401 -1.909 -3.123 1.00 25.00 C ATOM 491 ND1 HIS A 35 11.429 -1.698 -4.047 1.00 25.00 N ATOM 492 CD2 HIS A 35 10.830 -1.306 -1.988 1.00 25.00 C ATOM 493 CE1 HIS A 35 12.395 -1.006 -3.457 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.055 -0.766 -2.220 1.00 25.00 N ATOM 0 H HIS A 35 7.993 -0.196 -3.095 1.00 25.00 H new ATOM 0 HA HIS A 35 8.610 -1.953 -5.401 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.586 -2.820 -2.516 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.358 -3.588 -3.889 1.00 25.00 H new ATOM 0 HD2 HIS A 35 10.289 -1.262 -1.055 1.00 25.00 H new ATOM 0 HE1 HIS A 35 13.316 -0.691 -3.926 1.00 25.00 H new ATOM 0 HE2 HIS A 35 12.617 -0.256 -1.539 1.00 25.00 H new ATOM 502 N GLU A 36 6.576 -3.466 -5.077 1.00 25.00 N ATOM 503 CA GLU A 36 5.334 -4.216 -4.948 1.00 25.00 C ATOM 504 C GLU A 36 5.701 -5.364 -4.022 1.00 25.00 C ATOM 505 O GLU A 36 6.843 -5.817 -4.042 1.00 25.00 O ATOM 506 CB GLU A 36 4.858 -4.737 -6.304 1.00 25.00 C ATOM 507 CG GLU A 36 4.431 -3.626 -7.260 1.00 25.00 C ATOM 508 CD GLU A 36 3.945 -4.158 -8.576 1.00 25.00 C ATOM 509 OE1 GLU A 36 2.882 -4.877 -8.484 1.00 25.00 O ATOM 510 OE2 GLU A 36 4.488 -3.951 -9.618 1.00 25.00 O ATOM 0 H GLU A 36 7.233 -3.853 -5.754 1.00 25.00 H new ATOM 0 HA GLU A 36 4.515 -3.608 -4.565 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.658 -5.316 -6.765 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.020 -5.417 -6.151 1.00 25.00 H new ATOM 0 HG2 GLU A 36 3.641 -3.035 -6.796 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.272 -2.955 -7.431 1.00 25.00 H new ATOM 517 N GLY A 37 4.769 -5.801 -3.193 1.00 25.00 N ATOM 518 CA GLY A 37 5.066 -6.811 -2.194 1.00 25.00 C ATOM 519 C GLY A 37 5.458 -6.139 -0.895 1.00 25.00 C ATOM 520 O GLY A 37 5.618 -4.920 -0.837 1.00 25.00 O ATOM 0 H GLY A 37 3.803 -5.473 -3.192 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.196 -7.449 -2.037 1.00 25.00 H new ATOM 0 HA3 GLY A 37 5.875 -7.454 -2.541 1.00 25.00 H new ATOM 524 N GLU A 38 5.583 -6.927 0.159 1.00 25.00 N ATOM 525 CA GLU A 38 5.954 -6.402 1.472 1.00 25.00 C ATOM 526 C GLU A 38 7.471 -6.218 1.527 1.00 25.00 C ATOM 527 O GLU A 38 8.201 -6.838 0.756 1.00 25.00 O ATOM 528 CB GLU A 38 5.476 -7.336 2.599 1.00 25.00 C ATOM 529 CG GLU A 38 5.210 -8.787 2.193 1.00 25.00 C ATOM 530 CD GLU A 38 4.810 -9.641 3.360 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.872 -9.410 4.063 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.568 -10.664 3.534 1.00 25.00 O ATOM 0 H GLU A 38 5.434 -7.936 0.136 1.00 25.00 H new ATOM 0 HA GLU A 38 5.466 -5.439 1.620 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.225 -7.332 3.391 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.561 -6.924 3.023 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.422 -8.813 1.440 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.106 -9.203 1.732 1.00 25.00 H new ATOM 539 N CYS A 39 7.929 -5.363 2.429 1.00 25.00 N ATOM 540 CA CYS A 39 9.346 -5.050 2.577 1.00 25.00 C ATOM 541 C CYS A 39 9.693 -4.921 4.056 1.00 25.00 C ATOM 542 O CYS A 39 8.798 -4.868 4.909 1.00 25.00 O ATOM 543 CB CYS A 39 9.653 -3.731 1.861 1.00 25.00 C ATOM 544 SG CYS A 39 8.710 -2.325 2.532 1.00 25.00 S ATOM 0 H CYS A 39 7.327 -4.863 3.083 1.00 25.00 H new ATOM 0 HA CYS A 39 9.941 -5.851 2.138 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.719 -3.519 1.942 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.429 -3.839 0.800 1.00 25.00 H new