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 Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -129:sc= 0.756 (180deg=-1.62!) USER MOD Single : A 19 THR OG1 : rot 172:sc= 1.04 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0117 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0663 USER MOD Single : A 22 ASN : amide:sc= -0.102 K(o=-0.1,f=-2.3) USER MOD Single : A 24 CYS SG : rot -78:sc= 0.423 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0872 F(o=-1.3!,f=-0.087) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.134 F(o=-0.61,f=0.13) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.061 -6.651 -0.827 1.00 25.00 N ATOM 132 CA ASP A 10 -2.122 -6.246 -1.861 1.00 25.00 C ATOM 133 C ASP A 10 -0.940 -5.539 -1.216 1.00 25.00 C ATOM 134 O ASP A 10 -0.832 -4.313 -1.282 1.00 25.00 O ATOM 135 CB ASP A 10 -2.821 -5.302 -2.851 1.00 25.00 C ATOM 136 CG ASP A 10 -1.973 -4.987 -4.053 1.00 25.00 C ATOM 137 OD1 ASP A 10 -0.954 -5.758 -4.194 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.221 -4.105 -4.825 1.00 25.00 O ATOM 0 HA ASP A 10 -1.767 -7.125 -2.399 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.756 -5.756 -3.180 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.079 -4.374 -2.341 1.00 25.00 H new ATOM 143 N PRO A 11 -0.050 -6.312 -0.542 1.00 25.00 N ATOM 144 CA PRO A 11 1.022 -5.572 0.118 1.00 25.00 C ATOM 145 C PRO A 11 1.945 -4.868 -0.842 1.00 25.00 C ATOM 146 O PRO A 11 2.304 -5.386 -1.902 1.00 25.00 O ATOM 147 CB PRO A 11 1.753 -6.638 0.924 1.00 25.00 C ATOM 148 CG PRO A 11 1.410 -7.927 0.293 1.00 25.00 C ATOM 149 CD PRO A 11 0.023 -7.750 -0.255 1.00 25.00 C ATOM 0 HA PRO A 11 0.629 -4.762 0.732 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.830 -6.470 0.908 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.442 -6.619 1.969 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.116 -8.176 -0.499 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.445 -8.740 1.018 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.133 -8.347 -1.153 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.736 -8.055 0.466 1.00 25.00 H new ATOM 157 N VAL A 12 2.291 -3.655 -0.463 1.00 25.00 N ATOM 158 CA VAL A 12 3.146 -2.793 -1.251 1.00 25.00 C ATOM 159 C VAL A 12 3.984 -2.029 -0.251 1.00 25.00 C ATOM 160 O VAL A 12 3.632 -1.951 0.928 1.00 25.00 O ATOM 161 CB VAL A 12 2.320 -1.805 -2.122 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.706 -2.524 -3.334 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.210 -1.141 -1.300 1.00 25.00 C ATOM 0 H VAL A 12 1.982 -3.235 0.413 1.00 25.00 H new ATOM 0 HA VAL A 12 3.754 -3.377 -1.942 1.00 25.00 H new ATOM 0 HB VAL A 12 3.003 -1.033 -2.477 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.133 -1.812 -3.928 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.501 -2.950 -3.946 1.00 25.00 H new ATOM 0 HG13 VAL A 12 1.048 -3.321 -2.989 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.648 -0.455 -1.934 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.539 -1.906 -0.910 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.652 -0.589 -0.471 1.00 25.00 H new ATOM 173 N CYS A 13 5.089 -1.473 -0.707 1.00 25.00 N ATOM 174 CA CYS A 13 6.005 -0.768 0.168 1.00 25.00 C ATOM 175 C CYS A 13 6.351 0.580 -0.454 1.00 25.00 C ATOM 176 O CYS A 13 6.733 0.668 -1.633 1.00 25.00 O ATOM 177 CB CYS A 13 7.242 -1.631 0.366 1.00 25.00 C ATOM 178 SG CYS A 13 8.495 -0.946 1.480 1.00 25.00 S ATOM 0 H CYS A 13 5.376 -1.496 -1.686 1.00 25.00 H new ATOM 0 HA CYS A 13 5.554 -0.581 1.142 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.929 -2.602 0.751 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.702 -1.807 -0.607 1.00 25.00 H new ATOM 183 N GLY A 14 6.155 1.637 0.318 1.00 25.00 N ATOM 184 CA GLY A 14 6.358 2.983 -0.188 1.00 25.00 C ATOM 185 C GLY A 14 7.813 3.402 -0.205 1.00 25.00 C ATOM 186 O GLY A 14 8.688 2.668 0.238 1.00 25.00 O ATOM 0 H GLY A 14 5.857 1.589 1.292 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.956 3.048 -1.199 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.792 3.684 0.426 1.00 25.00 H new ATOM 190 N LYS A 15 8.070 4.612 -0.686 1.00 25.00 N ATOM 191 CA LYS A 15 9.429 5.178 -0.713 1.00 25.00 C ATOM 192 C LYS A 15 9.956 5.431 0.697 1.00 25.00 C ATOM 193 O LYS A 15 11.149 5.504 0.910 1.00 25.00 O ATOM 194 CB LYS A 15 9.444 6.487 -1.513 1.00 25.00 C ATOM 195 CG LYS A 15 9.210 6.280 -3.005 1.00 25.00 C ATOM 196 CD LYS A 15 9.398 7.558 -3.800 1.00 25.00 C ATOM 197 CE LYS A 15 9.159 7.291 -5.288 1.00 25.00 C ATOM 198 NZ LYS A 15 9.414 8.518 -6.123 1.00 25.00 N ATOM 0 H LYS A 15 7.354 5.231 -1.067 1.00 25.00 H new ATOM 0 HA LYS A 15 10.081 4.450 -1.196 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.677 7.154 -1.120 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.403 6.984 -1.367 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.897 5.520 -3.376 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.200 5.902 -3.163 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.707 8.322 -3.444 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.406 7.945 -3.649 1.00 25.00 H new ATOM 0 HE2 LYS A 15 9.809 6.482 -5.622 1.00 25.00 H new ATOM 0 HE3 LYS A 15 8.132 6.956 -5.437 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 9.242 8.298 -7.125 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 8.776 9.282 -5.821 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.401 8.823 -6.000 1.00 25.00 H new ATOM 212 N ASP A 16 9.042 5.510 1.651 1.00 25.00 N ATOM 213 CA ASP A 16 9.383 5.690 3.067 1.00 25.00 C ATOM 214 C ASP A 16 9.744 4.337 3.718 1.00 25.00 C ATOM 215 O ASP A 16 9.951 4.235 4.921 1.00 25.00 O ATOM 216 CB ASP A 16 8.179 6.319 3.779 1.00 25.00 C ATOM 217 CG ASP A 16 8.507 6.805 5.177 1.00 25.00 C ATOM 218 OD1 ASP A 16 9.661 7.179 5.444 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.605 6.749 6.038 1.00 25.00 O ATOM 0 H ASP A 16 8.039 5.452 1.473 1.00 25.00 H new ATOM 0 HA ASP A 16 10.252 6.343 3.155 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.810 7.156 3.186 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.373 5.587 3.834 1.00 25.00 H new ATOM 224 N GLY A 17 9.767 3.282 2.911 1.00 25.00 N ATOM 225 CA GLY A 17 10.113 1.954 3.404 1.00 25.00 C ATOM 226 C GLY A 17 8.999 1.267 4.168 1.00 25.00 C ATOM 227 O GLY A 17 9.134 0.125 4.588 1.00 25.00 O ATOM 0 H GLY A 17 9.551 3.320 1.915 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.399 1.328 2.559 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.986 2.035 4.051 1.00 25.00 H new ATOM 231 N LYS A 18 7.895 1.968 4.377 1.00 25.00 N ATOM 232 CA LYS A 18 6.791 1.423 5.161 1.00 25.00 C ATOM 233 C LYS A 18 5.922 0.511 4.308 1.00 25.00 C ATOM 234 O LYS A 18 5.560 0.858 3.175 1.00 25.00 O ATOM 235 CB LYS A 18 5.942 2.556 5.758 1.00 25.00 C ATOM 236 CG LYS A 18 6.744 3.635 6.512 1.00 25.00 C ATOM 237 CD LYS A 18 7.588 3.075 7.669 1.00 25.00 C ATOM 238 CE LYS A 18 8.281 4.193 8.466 1.00 25.00 C ATOM 239 NZ LYS A 18 9.225 5.021 7.630 1.00 25.00 N ATOM 0 H LYS A 18 7.738 2.910 4.018 1.00 25.00 H new ATOM 0 HA LYS A 18 7.213 0.835 5.976 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.383 3.034 4.954 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.211 2.123 6.441 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.401 4.147 5.808 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.054 4.382 6.904 1.00 25.00 H new ATOM 0 HD2 LYS A 18 6.950 2.495 8.336 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.339 2.392 7.273 1.00 25.00 H new ATOM 0 HE2 LYS A 18 7.523 4.845 8.900 1.00 25.00 H new ATOM 0 HE3 LYS A 18 8.833 3.751 9.295 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 10.149 5.079 8.104 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.342 4.578 6.696 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 8.836 5.978 7.513 1.00 25.00 H new ATOM 253 N THR A 19 5.588 -0.642 4.862 1.00 25.00 N ATOM 254 CA THR A 19 4.723 -1.613 4.200 1.00 25.00 C ATOM 255 C THR A 19 3.270 -1.284 4.498 1.00 25.00 C ATOM 256 O THR A 19 2.900 -1.074 5.650 1.00 25.00 O ATOM 257 CB THR A 19 5.005 -3.037 4.725 1.00 25.00 C ATOM 258 OG1 THR A 19 6.392 -3.321 4.559 1.00 25.00 O ATOM 259 CG2 THR A 19 4.211 -4.088 3.958 1.00 25.00 C ATOM 0 H THR A 19 5.908 -0.935 5.785 1.00 25.00 H new ATOM 0 HA THR A 19 4.919 -1.569 3.129 1.00 25.00 H new ATOM 0 HB THR A 19 4.711 -3.074 5.774 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.607 -4.169 5.000 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.437 -5.077 4.357 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.145 -3.888 4.065 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.483 -4.051 2.903 1.00 25.00 H new ATOM 267 N TYR A 20 2.447 -1.271 3.465 1.00 25.00 N ATOM 268 CA TYR A 20 1.015 -1.070 3.618 1.00 25.00 C ATOM 269 C TYR A 20 0.359 -2.365 3.179 1.00 25.00 C ATOM 270 O TYR A 20 0.802 -2.972 2.209 1.00 25.00 O ATOM 271 CB TYR A 20 0.570 0.119 2.777 1.00 25.00 C ATOM 272 CG TYR A 20 1.133 1.417 3.312 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.406 1.872 2.912 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.412 2.184 4.250 1.00 25.00 C ATOM 275 CE1 TYR A 20 2.953 3.065 3.447 1.00 25.00 C ATOM 276 CE2 TYR A 20 0.958 3.377 4.787 1.00 25.00 C ATOM 277 CZ TYR A 20 2.226 3.801 4.383 1.00 25.00 C ATOM 278 OH TYR A 20 2.769 4.941 4.915 1.00 25.00 O ATOM 0 H TYR A 20 2.750 -1.399 2.499 1.00 25.00 H new ATOM 0 HA TYR A 20 0.733 -0.841 4.646 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.894 -0.022 1.746 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.519 0.171 2.765 1.00 25.00 H new ATOM 0 HD1 TYR A 20 2.972 1.304 2.188 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.569 1.858 4.563 1.00 25.00 H new ATOM 0 HE1 TYR A 20 3.929 3.403 3.131 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.396 3.955 5.505 1.00 25.00 H new ATOM 0 HH TYR A 20 2.138 5.338 5.550 1.00 25.00 H new ATOM 288 N SER A 21 -0.644 -2.822 3.917 1.00 25.00 N ATOM 289 CA SER A 21 -1.237 -4.135 3.654 1.00 25.00 C ATOM 290 C SER A 21 -1.959 -4.175 2.320 1.00 25.00 C ATOM 291 O SER A 21 -1.811 -5.121 1.566 1.00 25.00 O ATOM 292 CB SER A 21 -2.210 -4.519 4.770 1.00 25.00 C ATOM 293 OG SER A 21 -3.263 -3.577 4.884 1.00 25.00 O ATOM 0 H SER A 21 -1.063 -2.313 4.695 1.00 25.00 H new ATOM 0 HA SER A 21 -0.417 -4.853 3.619 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.624 -5.507 4.570 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.673 -4.584 5.717 1.00 25.00 H new ATOM 0 HG SER A 21 -3.869 -3.850 5.604 1.00 25.00 H new ATOM 299 N ASN A 22 -2.785 -3.175 2.049 1.00 25.00 N ATOM 300 CA ASN A 22 -3.396 -3.039 0.733 1.00 25.00 C ATOM 301 C ASN A 22 -2.771 -1.841 0.025 1.00 25.00 C ATOM 302 O ASN A 22 -2.258 -0.914 0.669 1.00 25.00 O ATOM 303 CB ASN A 22 -4.918 -2.878 0.786 1.00 25.00 C ATOM 304 CG ASN A 22 -5.614 -3.892 1.702 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.035 -4.872 2.140 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.865 -3.646 1.983 1.00 25.00 N ATOM 0 H ASN A 22 -3.047 -2.450 2.717 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.205 -3.962 0.185 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.156 -1.870 1.127 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.320 -2.977 -0.222 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.387 -4.283 2.585 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.320 -2.817 1.600 1.00 25.00 H new ATOM 313 N LEU A 23 -2.983 -1.776 -1.278 1.00 25.00 N ATOM 314 CA LEU A 23 -2.581 -0.613 -2.080 1.00 25.00 C ATOM 315 C LEU A 23 -3.445 0.583 -1.693 1.00 25.00 C ATOM 316 O LEU A 23 -3.040 1.730 -1.816 1.00 25.00 O ATOM 317 CB LEU A 23 -2.746 -0.928 -3.573 1.00 25.00 C ATOM 318 CG LEU A 23 -2.374 0.173 -4.584 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.897 0.561 -4.500 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.698 -0.314 -5.993 1.00 25.00 C ATOM 0 H LEU A 23 -3.434 -2.517 -1.815 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.534 -0.378 -1.889 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.143 -1.808 -3.798 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.787 -1.203 -3.744 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.957 1.062 -4.342 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.683 1.340 -5.232 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.675 0.932 -3.499 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.279 -0.312 -4.709 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.437 0.460 -6.715 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.126 -1.217 -6.207 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.763 -0.534 -6.066 1.00 25.00 H new ATOM 332 N CYS A 24 -4.619 0.291 -1.156 1.00 25.00 N ATOM 333 CA CYS A 24 -5.524 1.313 -0.643 1.00 25.00 C ATOM 334 C CYS A 24 -4.840 2.186 0.399 1.00 25.00 C ATOM 335 O CYS A 24 -4.860 3.407 0.307 1.00 25.00 O ATOM 336 CB CYS A 24 -6.724 0.616 -0.007 1.00 25.00 C ATOM 337 SG CYS A 24 -7.750 1.631 1.103 1.00 25.00 S ATOM 0 H CYS A 24 -4.973 -0.661 -1.062 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.836 1.955 -1.467 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.360 0.232 -0.805 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.362 -0.245 0.554 1.00 25.00 H new ATOM 0 HG CYS A 24 -7.155 1.753 2.253 1.00 25.00 H new ATOM 342 N TRP A 25 -4.220 1.563 1.387 1.00 25.00 N ATOM 343 CA TRP A 25 -3.606 2.322 2.465 1.00 25.00 C ATOM 344 C TRP A 25 -2.376 3.076 1.981 1.00 25.00 C ATOM 345 O TRP A 25 -2.112 4.176 2.441 1.00 25.00 O ATOM 346 CB TRP A 25 -3.273 1.399 3.633 1.00 25.00 C ATOM 347 CG TRP A 25 -4.451 0.565 4.059 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.491 -0.785 4.201 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.779 1.021 4.408 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.722 -1.217 4.593 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.549 -0.137 4.729 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.398 2.287 4.482 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.903 -0.064 5.112 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.765 2.366 4.861 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.500 1.184 5.174 1.00 25.00 C ATOM 0 H TRP A 25 -4.129 0.550 1.466 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.320 3.068 2.812 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.450 0.743 3.351 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.929 1.996 4.478 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.649 -1.437 4.024 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -5.984 -2.189 4.758 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.840 3.183 4.254 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.460 -0.958 5.351 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -8.252 3.329 4.913 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.537 1.264 5.464 1.00 25.00 H new ATOM 366 N LEU A 26 -1.677 2.524 0.998 1.00 25.00 N ATOM 367 CA LEU A 26 -0.539 3.224 0.395 1.00 25.00 C ATOM 368 C LEU A 26 -1.037 4.494 -0.304 1.00 25.00 C ATOM 369 O LEU A 26 -0.456 5.568 -0.154 1.00 25.00 O ATOM 370 CB LEU A 26 0.169 2.288 -0.603 1.00 25.00 C ATOM 371 CG LEU A 26 1.454 2.716 -1.349 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.174 3.639 -2.535 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.459 3.355 -0.421 1.00 25.00 C ATOM 0 H LEU A 26 -1.871 1.604 0.601 1.00 25.00 H new ATOM 0 HA LEU A 26 0.176 3.510 1.167 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.408 1.373 -0.062 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.565 2.025 -1.365 1.00 25.00 H new ATOM 0 HG LEU A 26 1.882 1.795 -1.744 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.114 3.905 -3.019 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.530 3.127 -3.250 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.678 4.544 -2.183 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.346 3.640 -0.986 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.020 4.241 0.036 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.738 2.645 0.358 1.00 25.00 H new ATOM 385 N ASN A 27 -2.132 4.364 -1.042 1.00 25.00 N ATOM 386 CA ASN A 27 -2.709 5.484 -1.787 1.00 25.00 C ATOM 387 C ASN A 27 -3.127 6.601 -0.835 1.00 25.00 C ATOM 388 O ASN A 27 -2.862 7.767 -1.090 1.00 25.00 O ATOM 389 CB ASN A 27 -3.932 4.998 -2.594 1.00 25.00 C ATOM 390 CG ASN A 27 -4.330 5.951 -3.717 1.00 25.00 C ATOM 391 OD1 ASN A 27 -4.576 7.190 -3.401 1.00 25.00 O flip ATOM 392 ND2 ASN A 27 -4.445 5.535 -4.868 1.00 25.00 N flip ATOM 0 H ASN A 27 -2.644 3.488 -1.143 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.956 5.874 -2.471 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.713 4.018 -3.019 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.778 4.870 -1.918 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.244 4.558 -5.080 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -4.742 6.167 -5.612 1.00 25.00 H new ATOM 399 N GLU A 28 -3.806 6.250 0.247 1.00 25.00 N ATOM 400 CA GLU A 28 -4.316 7.268 1.165 1.00 25.00 C ATOM 401 C GLU A 28 -3.218 7.883 2.029 1.00 25.00 C ATOM 402 O GLU A 28 -3.355 9.009 2.486 1.00 25.00 O ATOM 403 CB GLU A 28 -5.432 6.697 2.047 1.00 25.00 C ATOM 404 CG GLU A 28 -6.627 6.156 1.246 1.00 25.00 C ATOM 405 CD GLU A 28 -7.070 7.096 0.159 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.536 8.222 0.600 1.00 25.00 O ATOM 407 OE2 GLU A 28 -6.977 6.839 -1.016 1.00 25.00 O ATOM 0 H GLU A 28 -4.016 5.288 0.511 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.724 8.068 0.548 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -5.024 5.895 2.663 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.782 7.474 2.726 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.358 5.197 0.804 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -7.460 5.972 1.924 1.00 25.00 H new ATOM 414 N ALA A 29 -2.121 7.164 2.221 1.00 25.00 N ATOM 415 CA ALA A 29 -0.984 7.694 2.969 1.00 25.00 C ATOM 416 C ALA A 29 -0.175 8.675 2.102 1.00 25.00 C ATOM 417 O ALA A 29 0.612 9.462 2.614 1.00 25.00 O ATOM 418 CB ALA A 29 -0.102 6.548 3.449 1.00 25.00 C ATOM 0 H ALA A 29 -1.992 6.215 1.871 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.356 8.239 3.837 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.745 6.949 4.006 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.682 5.888 4.095 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.263 5.985 2.590 1.00 25.00 H new ATOM 424 N GLY A 30 -0.370 8.609 0.791 1.00 25.00 N ATOM 425 CA GLY A 30 0.281 9.539 -0.124 1.00 25.00 C ATOM 426 C GLY A 30 1.740 9.241 -0.415 1.00 25.00 C ATOM 427 O GLY A 30 2.415 10.017 -1.092 1.00 25.00 O ATOM 0 H GLY A 30 -0.973 7.922 0.338 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.268 9.542 -1.066 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.207 10.544 0.291 1.00 25.00 H new ATOM 431 N VAL A 31 2.248 8.127 0.088 1.00 25.00 N ATOM 432 CA VAL A 31 3.631 7.759 -0.146 1.00 25.00 C ATOM 433 C VAL A 31 3.736 7.268 -1.568 1.00 25.00 C ATOM 434 O VAL A 31 2.906 6.498 -2.042 1.00 25.00 O ATOM 435 CB VAL A 31 4.126 6.618 0.787 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.623 6.774 1.068 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.347 6.598 2.093 1.00 25.00 C ATOM 0 H VAL A 31 1.723 7.465 0.659 1.00 25.00 H new ATOM 0 HA VAL A 31 4.247 8.636 0.052 1.00 25.00 H new ATOM 0 HB VAL A 31 3.956 5.670 0.277 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.956 5.969 1.722 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.176 6.731 0.130 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.804 7.733 1.552 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.716 5.790 2.724 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.477 7.549 2.609 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.289 6.441 1.883 1.00 25.00 H new ATOM 447 N GLY A 32 4.786 7.690 -2.242 1.00 25.00 N ATOM 448 CA GLY A 32 5.034 7.196 -3.578 1.00 25.00 C ATOM 449 C GLY A 32 5.335 5.717 -3.469 1.00 25.00 C ATOM 450 O GLY A 32 5.966 5.284 -2.503 1.00 25.00 O ATOM 0 H GLY A 32 5.470 8.362 -1.894 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.166 7.364 -4.216 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.872 7.725 -4.033 1.00 25.00 H new ATOM 454 N LEU A 33 4.891 4.939 -4.440 1.00 25.00 N ATOM 455 CA LEU A 33 5.160 3.506 -4.453 1.00 25.00 C ATOM 456 C LEU A 33 6.642 3.299 -4.742 1.00 25.00 C ATOM 457 O LEU A 33 7.219 4.020 -5.559 1.00 25.00 O ATOM 458 CB LEU A 33 4.321 2.840 -5.553 1.00 25.00 C ATOM 459 CG LEU A 33 4.434 1.312 -5.695 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.924 0.607 -4.450 1.00 25.00 C ATOM 461 CD2 LEU A 33 3.637 0.847 -6.909 1.00 25.00 C ATOM 0 H LEU A 33 4.342 5.273 -5.232 1.00 25.00 H new ATOM 0 HA LEU A 33 4.901 3.063 -3.491 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.274 3.086 -5.375 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.597 3.289 -6.507 1.00 25.00 H new ATOM 0 HG LEU A 33 5.486 1.059 -5.826 1.00 25.00 H new ATOM 0 HD11 LEU A 33 4.016 -0.471 -4.579 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.512 0.921 -3.588 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.877 0.865 -4.289 1.00 25.00 H new ATOM 0 HD21 LEU A 33 3.720 -0.236 -7.006 1.00 25.00 H new ATOM 0 HD22 LEU A 33 2.590 1.121 -6.783 1.00 25.00 H new ATOM 0 HD23 LEU A 33 4.031 1.323 -7.807 1.00 25.00 H new ATOM 473 N ASP A 34 7.254 2.309 -4.108 1.00 25.00 N ATOM 474 CA ASP A 34 8.634 1.950 -4.428 1.00 25.00 C ATOM 475 C ASP A 34 8.729 0.471 -4.761 1.00 25.00 C ATOM 476 O ASP A 34 9.200 0.116 -5.829 1.00 25.00 O ATOM 477 CB ASP A 34 9.562 2.280 -3.256 1.00 25.00 C ATOM 478 CG ASP A 34 11.028 2.156 -3.602 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.277 1.796 -4.828 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.898 2.362 -2.810 1.00 25.00 O ATOM 0 H ASP A 34 6.825 1.743 -3.376 1.00 25.00 H new ATOM 0 HA ASP A 34 8.946 2.531 -5.296 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.360 3.296 -2.917 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.335 1.615 -2.423 1.00 25.00 H new ATOM 485 N HIS A 35 8.340 -0.385 -3.829 1.00 25.00 N ATOM 486 CA HIS A 35 8.357 -1.827 -4.061 1.00 25.00 C ATOM 487 C HIS A 35 6.936 -2.356 -4.113 1.00 25.00 C ATOM 488 O HIS A 35 6.051 -1.808 -3.458 1.00 25.00 O ATOM 489 CB HIS A 35 9.169 -2.530 -2.975 1.00 25.00 C ATOM 490 CG HIS A 35 10.380 -1.756 -2.552 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.632 -1.018 -1.440 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.543 -1.643 -3.321 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 11.878 -0.489 -1.541 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.406 -0.867 -2.673 1.00 25.00 N flip ATOM 0 H HIS A 35 8.008 -0.110 -2.904 1.00 25.00 H new ATOM 0 HA HIS A 35 8.835 -2.031 -5.019 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.532 -2.700 -2.107 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.480 -3.509 -3.339 1.00 25.00 H new ATOM 0 HD1 HIS A 35 9.991 -0.883 -0.658 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.712 -2.108 -4.281 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.354 0.142 -0.805 1.00 25.00 H new ATOM 502 N GLU A 36 6.734 -3.464 -4.800 1.00 25.00 N ATOM 503 CA GLU A 36 5.485 -4.203 -4.700 1.00 25.00 C ATOM 504 C GLU A 36 5.863 -5.362 -3.802 1.00 25.00 C ATOM 505 O GLU A 36 7.015 -5.793 -3.829 1.00 25.00 O ATOM 506 CB GLU A 36 4.999 -4.682 -6.068 1.00 25.00 C ATOM 507 CG GLU A 36 4.589 -3.537 -6.987 1.00 25.00 C ATOM 508 CD GLU A 36 3.949 -4.020 -8.256 1.00 25.00 C ATOM 509 OE1 GLU A 36 4.731 -4.727 -8.992 1.00 25.00 O ATOM 510 OE2 GLU A 36 2.820 -3.784 -8.560 1.00 25.00 O ATOM 0 H GLU A 36 7.418 -3.875 -5.435 1.00 25.00 H new ATOM 0 HA GLU A 36 4.659 -3.606 -4.313 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.790 -5.260 -6.547 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.151 -5.353 -5.932 1.00 25.00 H new ATOM 0 HG2 GLU A 36 3.895 -2.883 -6.460 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.467 -2.939 -7.231 1.00 25.00 H new ATOM 517 N GLY A 37 4.944 -5.812 -2.968 1.00 25.00 N ATOM 518 CA GLY A 37 5.269 -6.810 -1.969 1.00 25.00 C ATOM 519 C GLY A 37 5.695 -6.127 -0.685 1.00 25.00 C ATOM 520 O GLY A 37 5.835 -4.900 -0.624 1.00 25.00 O ATOM 0 H GLY A 37 3.972 -5.504 -2.963 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.405 -7.448 -1.784 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.069 -7.455 -2.332 1.00 25.00 H new ATOM 524 N GLU A 38 5.845 -6.921 0.359 1.00 25.00 N ATOM 525 CA GLU A 38 6.187 -6.418 1.687 1.00 25.00 C ATOM 526 C GLU A 38 7.639 -5.948 1.803 1.00 25.00 C ATOM 527 O GLU A 38 8.532 -6.507 1.175 1.00 25.00 O ATOM 528 CB GLU A 38 5.970 -7.527 2.736 1.00 25.00 C ATOM 529 CG GLU A 38 4.660 -8.307 2.578 1.00 25.00 C ATOM 530 CD GLU A 38 4.797 -9.489 1.661 1.00 25.00 C ATOM 531 OE1 GLU A 38 5.317 -10.529 2.230 1.00 25.00 O ATOM 532 OE2 GLU A 38 4.483 -9.467 0.502 1.00 25.00 O ATOM 0 H GLU A 38 5.734 -7.934 0.316 1.00 25.00 H new ATOM 0 HA GLU A 38 5.537 -5.561 1.860 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.803 -8.228 2.683 1.00 25.00 H new ATOM 0 HB3 GLU A 38 5.993 -7.079 3.729 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.325 -8.649 3.557 1.00 25.00 H new ATOM 0 HG3 GLU A 38 3.889 -7.640 2.192 1.00 25.00 H new ATOM 539 N CYS A 39 7.865 -5.023 2.723 1.00 25.00 N ATOM 540 CA CYS A 39 9.199 -4.703 3.223 1.00 25.00 C ATOM 541 C CYS A 39 9.174 -5.226 4.656 1.00 25.00 C ATOM 542 O CYS A 39 8.088 -5.481 5.199 1.00 25.00 O ATOM 543 CB CYS A 39 9.469 -3.192 3.236 1.00 25.00 C ATOM 544 SG CYS A 39 9.825 -2.462 1.611 1.00 25.00 S ATOM 0 H CYS A 39 7.124 -4.467 3.149 1.00 25.00 H new ATOM 0 HA CYS A 39 9.978 -5.139 2.598 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.602 -2.687 3.663 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.311 -2.994 3.899 1.00 25.00 H new