USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.597 K(o=-0.6,f=-3.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.165 K(o=-0.16,f=-2.3!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.263 USER MOD Single : A 29 HIS : no HD1:sc= -1.37! C(o=-1.4!,f=-12!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= 0.344 (180deg=0.097) USER MOD Single : A 39 THR OG1 : rot -70:sc= -2.57! USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 11 -7.442 -2.845 -3.634 1.00 0.00 N ATOM 105 CA TYR A 11 -6.140 -3.396 -3.968 1.00 0.00 C ATOM 106 C TYR A 11 -5.508 -4.084 -2.756 1.00 0.00 C ATOM 107 O TYR A 11 -5.853 -3.780 -1.616 1.00 0.00 O ATOM 108 CB TYR A 11 -5.269 -2.205 -4.374 1.00 0.00 C ATOM 109 CG TYR A 11 -5.836 -1.388 -5.537 1.00 0.00 C ATOM 110 CD1 TYR A 11 -6.715 -0.353 -5.289 1.00 0.00 C ATOM 111 CD2 TYR A 11 -5.468 -1.685 -6.833 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.249 0.416 -6.383 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.001 -0.916 -7.927 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.865 0.097 -7.649 1.00 0.00 C ATOM 115 OH TYR A 11 -7.369 0.823 -8.682 1.00 0.00 O ATOM 0 HA TYR A 11 -6.230 -4.138 -4.761 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.141 -1.551 -3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.279 -2.569 -4.648 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.002 -0.120 -4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.780 -2.495 -7.027 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.939 1.227 -6.203 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.721 -1.139 -8.946 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.007 0.484 -9.527 1.00 0.00 H new ATOM 125 N GLN A 12 -4.595 -4.999 -3.045 1.00 0.00 N ATOM 126 CA GLN A 12 -3.912 -5.733 -1.993 1.00 0.00 C ATOM 127 C GLN A 12 -2.399 -5.534 -2.103 1.00 0.00 C ATOM 128 O GLN A 12 -1.842 -5.571 -3.200 1.00 0.00 O ATOM 129 CB GLN A 12 -4.274 -7.219 -2.037 1.00 0.00 C ATOM 130 CG GLN A 12 -4.347 -7.808 -0.627 1.00 0.00 C ATOM 131 CD GLN A 12 -5.586 -8.691 -0.464 1.00 0.00 C ATOM 132 OE1 GLN A 12 -5.825 -9.615 -1.223 1.00 0.00 O ATOM 133 NE2 GLN A 12 -6.358 -8.355 0.565 1.00 0.00 N ATOM 0 H GLN A 12 -4.312 -5.249 -3.993 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.241 -5.341 -1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.233 -7.349 -2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.532 -7.761 -2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.450 -8.394 -0.427 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.371 -7.002 0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.099 -7.569 1.162 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.209 -8.883 0.758 1.00 0.00 H new ATOM 142 N ASP A 13 -1.776 -5.329 -0.952 1.00 0.00 N ATOM 143 CA ASP A 13 -0.338 -5.124 -0.905 1.00 0.00 C ATOM 144 C ASP A 13 0.344 -6.426 -0.480 1.00 0.00 C ATOM 145 O ASP A 13 -0.164 -7.145 0.379 1.00 0.00 O ATOM 146 CB ASP A 13 0.031 -4.042 0.112 1.00 0.00 C ATOM 147 CG ASP A 13 -0.955 -2.876 0.202 1.00 0.00 C ATOM 148 OD1 ASP A 13 -1.025 -2.114 -0.786 1.00 0.00 O ATOM 149 OD2 ASP A 13 -1.616 -2.772 1.258 1.00 0.00 O ATOM 0 H ASP A 13 -2.241 -5.300 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.008 -4.814 -1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.116 -4.503 1.096 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.015 -3.647 -0.141 1.00 0.00 H new ATOM 154 N LEU A 14 1.485 -6.688 -1.100 1.00 0.00 N ATOM 155 CA LEU A 14 2.242 -7.891 -0.797 1.00 0.00 C ATOM 156 C LEU A 14 3.006 -7.690 0.514 1.00 0.00 C ATOM 157 O LEU A 14 3.219 -8.641 1.264 1.00 0.00 O ATOM 158 CB LEU A 14 3.137 -8.273 -1.978 1.00 0.00 C ATOM 159 CG LEU A 14 2.414 -8.691 -3.260 1.00 0.00 C ATOM 160 CD1 LEU A 14 3.231 -8.315 -4.497 1.00 0.00 C ATOM 161 CD2 LEU A 14 2.066 -10.180 -3.232 1.00 0.00 C ATOM 0 H LEU A 14 1.904 -6.088 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 14 1.571 -8.737 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.782 -7.425 -2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.786 -9.092 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 14 1.474 -8.143 -3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.695 -8.623 -5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.384 -7.236 -4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.198 -8.818 -4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.553 -10.451 -4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.981 -10.766 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.416 -10.386 -2.381 1.00 0.00 H new ATOM 173 N LEU A 15 3.397 -6.446 0.749 1.00 0.00 N ATOM 174 CA LEU A 15 4.132 -6.109 1.956 1.00 0.00 C ATOM 175 C LEU A 15 3.177 -6.121 3.151 1.00 0.00 C ATOM 176 O LEU A 15 2.028 -6.542 3.027 1.00 0.00 O ATOM 177 CB LEU A 15 4.876 -4.784 1.777 1.00 0.00 C ATOM 178 CG LEU A 15 5.999 -4.780 0.738 1.00 0.00 C ATOM 179 CD1 LEU A 15 6.494 -3.357 0.472 1.00 0.00 C ATOM 180 CD2 LEU A 15 7.137 -5.713 1.157 1.00 0.00 C ATOM 0 H LEU A 15 3.219 -5.660 0.124 1.00 0.00 H new ATOM 0 HA LEU A 15 4.900 -6.856 2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.151 -4.018 1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.297 -4.494 2.739 1.00 0.00 H new ATOM 0 HG LEU A 15 5.598 -5.163 -0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.292 -3.382 -0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.670 -2.749 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.873 -2.925 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.922 -5.692 0.401 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.544 -5.384 2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.756 -6.730 1.256 1.00 0.00 H new ATOM 192 N SER A 16 3.687 -5.654 4.281 1.00 0.00 N ATOM 193 CA SER A 16 2.893 -5.606 5.497 1.00 0.00 C ATOM 194 C SER A 16 2.925 -4.195 6.088 1.00 0.00 C ATOM 195 O SER A 16 1.896 -3.671 6.510 1.00 0.00 O ATOM 196 CB SER A 16 3.396 -6.623 6.523 1.00 0.00 C ATOM 197 OG SER A 16 2.323 -7.282 7.191 1.00 0.00 O ATOM 0 H SER A 16 4.640 -5.305 4.380 1.00 0.00 H new ATOM 0 HA SER A 16 1.864 -5.863 5.244 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.021 -7.363 6.024 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.024 -6.118 7.257 1.00 0.00 H new ATOM 0 HG SER A 16 2.685 -7.924 7.837 1.00 0.00 H new ATOM 203 N ASN A 17 4.119 -3.620 6.099 1.00 0.00 N ATOM 204 CA ASN A 17 4.299 -2.280 6.631 1.00 0.00 C ATOM 205 C ASN A 17 4.484 -1.297 5.474 1.00 0.00 C ATOM 206 O ASN A 17 5.529 -0.657 5.359 1.00 0.00 O ATOM 207 CB ASN A 17 5.541 -2.203 7.521 1.00 0.00 C ATOM 208 CG ASN A 17 6.768 -2.764 6.799 1.00 0.00 C ATOM 209 OD1 ASN A 17 6.803 -3.908 6.376 1.00 0.00 O ATOM 210 ND2 ASN A 17 7.770 -1.898 6.682 1.00 0.00 N ATOM 0 H ASN A 17 4.971 -4.058 5.748 1.00 0.00 H new ATOM 0 HA ASN A 17 3.417 -2.030 7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.725 -1.167 7.807 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.369 -2.762 8.441 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.633 -2.177 6.216 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.675 -0.955 7.059 1.00 0.00 H new ATOM 217 N CYS A 18 3.455 -1.207 4.645 1.00 0.00 N ATOM 218 CA CYS A 18 3.491 -0.313 3.500 1.00 0.00 C ATOM 219 C CYS A 18 3.510 1.127 4.016 1.00 0.00 C ATOM 220 O CYS A 18 4.448 1.875 3.745 1.00 0.00 O ATOM 221 CB CYS A 18 2.318 -0.563 2.550 1.00 0.00 C ATOM 222 SG CYS A 18 2.535 -1.988 1.422 1.00 0.00 S ATOM 0 H CYS A 18 2.590 -1.739 4.743 1.00 0.00 H new ATOM 0 HA CYS A 18 4.392 -0.501 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.416 -0.720 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.155 0.334 1.953 1.00 0.00 H new ATOM 227 N ASP A 19 2.463 1.472 4.752 1.00 0.00 N ATOM 228 CA ASP A 19 2.348 2.809 5.309 1.00 0.00 C ATOM 229 C ASP A 19 3.689 3.219 5.922 1.00 0.00 C ATOM 230 O ASP A 19 4.340 4.143 5.438 1.00 0.00 O ATOM 231 CB ASP A 19 1.289 2.858 6.412 1.00 0.00 C ATOM 232 CG ASP A 19 -0.154 2.977 5.918 1.00 0.00 C ATOM 233 OD1 ASP A 19 -0.630 1.991 5.314 1.00 0.00 O ATOM 234 OD2 ASP A 19 -0.748 4.050 6.156 1.00 0.00 O ATOM 0 H ASP A 19 1.687 0.849 4.975 1.00 0.00 H new ATOM 0 HA ASP A 19 2.061 3.485 4.504 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.376 1.957 7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.505 3.704 7.065 1.00 0.00 H new ATOM 239 N SER A 20 4.061 2.511 6.978 1.00 0.00 N ATOM 240 CA SER A 20 5.312 2.790 7.663 1.00 0.00 C ATOM 241 C SER A 20 6.405 3.118 6.643 1.00 0.00 C ATOM 242 O SER A 20 7.233 3.997 6.877 1.00 0.00 O ATOM 243 CB SER A 20 5.738 1.607 8.534 1.00 0.00 C ATOM 244 OG SER A 20 5.700 1.926 9.923 1.00 0.00 O ATOM 0 H SER A 20 3.518 1.745 7.376 1.00 0.00 H new ATOM 0 HA SER A 20 5.161 3.651 8.314 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.082 0.758 8.339 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.747 1.300 8.260 1.00 0.00 H new ATOM 0 HG SER A 20 5.977 1.145 10.446 1.00 0.00 H new ATOM 250 N LEU A 21 6.371 2.394 5.534 1.00 0.00 N ATOM 251 CA LEU A 21 7.348 2.598 4.478 1.00 0.00 C ATOM 252 C LEU A 21 7.003 3.875 3.709 1.00 0.00 C ATOM 253 O LEU A 21 7.798 4.812 3.666 1.00 0.00 O ATOM 254 CB LEU A 21 7.447 1.354 3.592 1.00 0.00 C ATOM 255 CG LEU A 21 8.221 0.172 4.179 1.00 0.00 C ATOM 256 CD1 LEU A 21 7.906 -1.120 3.422 1.00 0.00 C ATOM 257 CD2 LEU A 21 9.722 0.464 4.216 1.00 0.00 C ATOM 0 H LEU A 21 5.683 1.666 5.344 1.00 0.00 H new ATOM 0 HA LEU A 21 8.342 2.740 4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.437 1.020 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.917 1.639 2.651 1.00 0.00 H new ATOM 0 HG LEU A 21 7.896 0.028 5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.469 -1.944 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.839 -1.332 3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.185 -1.005 2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.249 -0.392 4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.082 0.649 3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.906 1.343 4.833 1.00 0.00 H new ATOM 269 N LYS A 22 5.816 3.870 3.120 1.00 0.00 N ATOM 270 CA LYS A 22 5.356 5.016 2.355 1.00 0.00 C ATOM 271 C LYS A 22 5.564 6.290 3.177 1.00 0.00 C ATOM 272 O LYS A 22 5.719 7.375 2.619 1.00 0.00 O ATOM 273 CB LYS A 22 3.911 4.809 1.896 1.00 0.00 C ATOM 274 CG LYS A 22 3.376 6.057 1.189 1.00 0.00 C ATOM 275 CD LYS A 22 2.114 6.578 1.879 1.00 0.00 C ATOM 276 CE LYS A 22 0.856 6.128 1.134 1.00 0.00 C ATOM 277 NZ LYS A 22 0.311 7.237 0.320 1.00 0.00 N ATOM 0 H LYS A 22 5.159 3.090 3.157 1.00 0.00 H new ATOM 0 HA LYS A 22 5.943 5.125 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.859 3.954 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.282 4.576 2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.141 6.834 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.155 5.823 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.081 6.216 2.907 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.144 7.667 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.091 5.279 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.105 5.790 1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.543 6.914 -0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.069 8.036 0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.024 7.541 -0.374 1.00 0.00 H new ATOM 291 N ASN A 23 5.559 6.115 4.491 1.00 0.00 N ATOM 292 CA ASN A 23 5.745 7.236 5.395 1.00 0.00 C ATOM 293 C ASN A 23 6.925 8.084 4.915 1.00 0.00 C ATOM 294 O ASN A 23 6.748 9.236 4.524 1.00 0.00 O ATOM 295 CB ASN A 23 6.056 6.754 6.814 1.00 0.00 C ATOM 296 CG ASN A 23 5.304 7.588 7.853 1.00 0.00 C ATOM 297 OD1 ASN A 23 4.665 8.581 7.546 1.00 0.00 O ATOM 298 ND2 ASN A 23 5.417 7.132 9.097 1.00 0.00 N ATOM 0 H ASN A 23 5.429 5.214 4.950 1.00 0.00 H new ATOM 0 HA ASN A 23 4.823 7.817 5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.778 5.705 6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.129 6.819 6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.953 7.620 9.863 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.968 6.294 9.285 1.00 0.00 H new ATOM 305 N THR A 24 8.103 7.479 4.960 1.00 0.00 N ATOM 306 CA THR A 24 9.312 8.164 4.534 1.00 0.00 C ATOM 307 C THR A 24 9.621 7.840 3.071 1.00 0.00 C ATOM 308 O THR A 24 9.470 8.693 2.198 1.00 0.00 O ATOM 309 CB THR A 24 10.439 7.775 5.494 1.00 0.00 C ATOM 310 OG1 THR A 24 10.364 6.353 5.558 1.00 0.00 O ATOM 311 CG2 THR A 24 10.167 8.228 6.930 1.00 0.00 C ATOM 0 H THR A 24 8.246 6.523 5.285 1.00 0.00 H new ATOM 0 HA THR A 24 9.189 9.246 4.576 1.00 0.00 H new ATOM 0 HB THR A 24 11.377 8.209 5.148 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.061 6.015 6.158 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.997 7.927 7.570 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.064 9.313 6.956 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.247 7.767 7.289 1.00 0.00 H new ATOM 319 N ALA A 25 10.048 6.605 2.849 1.00 0.00 N ATOM 320 CA ALA A 25 10.380 6.158 1.507 1.00 0.00 C ATOM 321 C ALA A 25 9.341 6.699 0.523 1.00 0.00 C ATOM 322 O ALA A 25 9.686 7.407 -0.423 1.00 0.00 O ATOM 323 CB ALA A 25 10.465 4.631 1.484 1.00 0.00 C ATOM 0 H ALA A 25 10.172 5.900 3.576 1.00 0.00 H new ATOM 0 HA ALA A 25 11.354 6.543 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.714 4.296 0.477 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.237 4.299 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.505 4.209 1.780 1.00 0.00 H new ATOM 329 N GLY A 26 8.090 6.346 0.779 1.00 0.00 N ATOM 330 CA GLY A 26 6.999 6.787 -0.073 1.00 0.00 C ATOM 331 C GLY A 26 6.788 5.820 -1.240 1.00 0.00 C ATOM 332 O GLY A 26 7.747 5.258 -1.766 1.00 0.00 O ATOM 0 H GLY A 26 7.808 5.760 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.083 6.861 0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.213 7.784 -0.457 1.00 0.00 H new ATOM 336 N CYS A 27 5.526 5.655 -1.609 1.00 0.00 N ATOM 337 CA CYS A 27 5.178 4.765 -2.704 1.00 0.00 C ATOM 338 C CYS A 27 6.202 4.957 -3.824 1.00 0.00 C ATOM 339 O CYS A 27 6.493 4.023 -4.570 1.00 0.00 O ATOM 340 CB CYS A 27 3.747 5.002 -3.192 1.00 0.00 C ATOM 341 SG CYS A 27 2.447 4.223 -2.167 1.00 0.00 S ATOM 0 H CYS A 27 4.733 6.122 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 27 5.208 3.731 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.565 6.076 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.659 4.627 -4.212 1.00 0.00 H new ATOM 346 N GLU A 28 6.721 6.173 -3.906 1.00 0.00 N ATOM 347 CA GLU A 28 7.707 6.499 -4.922 1.00 0.00 C ATOM 348 C GLU A 28 8.731 5.369 -5.050 1.00 0.00 C ATOM 349 O GLU A 28 9.258 5.124 -6.134 1.00 0.00 O ATOM 350 CB GLU A 28 8.394 7.830 -4.612 1.00 0.00 C ATOM 351 CG GLU A 28 7.707 8.985 -5.343 1.00 0.00 C ATOM 352 CD GLU A 28 8.327 10.328 -4.951 1.00 0.00 C ATOM 353 OE1 GLU A 28 9.512 10.528 -5.294 1.00 0.00 O ATOM 354 OE2 GLU A 28 7.601 11.124 -4.316 1.00 0.00 O ATOM 0 H GLU A 28 6.477 6.945 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 28 7.194 6.607 -5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.374 8.012 -3.537 1.00 0.00 H new ATOM 0 HB3 GLU A 28 9.442 7.780 -4.908 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.793 8.841 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.643 8.989 -5.106 1.00 0.00 H new ATOM 361 N HIS A 29 8.982 4.712 -3.928 1.00 0.00 N ATOM 362 CA HIS A 29 9.934 3.614 -3.901 1.00 0.00 C ATOM 363 C HIS A 29 9.607 2.624 -5.020 1.00 0.00 C ATOM 364 O HIS A 29 8.662 2.829 -5.779 1.00 0.00 O ATOM 365 CB HIS A 29 9.966 2.957 -2.519 1.00 0.00 C ATOM 366 CG HIS A 29 11.219 2.159 -2.248 1.00 0.00 C ATOM 367 ND1 HIS A 29 11.275 0.783 -2.382 1.00 0.00 N ATOM 368 CD2 HIS A 29 12.462 2.558 -1.850 1.00 0.00 C ATOM 369 CE1 HIS A 29 12.500 0.382 -2.076 1.00 0.00 C ATOM 370 NE2 HIS A 29 13.234 1.483 -1.746 1.00 0.00 N ATOM 0 H HIS A 29 8.543 4.918 -3.031 1.00 0.00 H new ATOM 0 HA HIS A 29 10.939 3.995 -4.082 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.868 3.731 -1.758 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.101 2.301 -2.420 1.00 0.00 H new ATOM 0 HD2 HIS A 29 12.766 3.575 -1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.855 -0.638 -2.086 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.215 1.481 -1.465 1.00 0.00 H new ATOM 378 N GLU A 30 10.408 1.570 -5.087 1.00 0.00 N ATOM 379 CA GLU A 30 10.216 0.547 -6.101 1.00 0.00 C ATOM 380 C GLU A 30 9.651 -0.726 -5.470 1.00 0.00 C ATOM 381 O GLU A 30 9.149 -1.602 -6.173 1.00 0.00 O ATOM 382 CB GLU A 30 11.523 0.258 -6.843 1.00 0.00 C ATOM 383 CG GLU A 30 11.259 -0.506 -8.141 1.00 0.00 C ATOM 384 CD GLU A 30 12.449 -1.396 -8.505 1.00 0.00 C ATOM 385 OE1 GLU A 30 12.945 -2.083 -7.587 1.00 0.00 O ATOM 386 OE2 GLU A 30 12.835 -1.370 -9.694 1.00 0.00 O ATOM 0 H GLU A 30 11.191 1.403 -4.455 1.00 0.00 H new ATOM 0 HA GLU A 30 9.496 0.917 -6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.034 1.195 -7.066 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.188 -0.323 -6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.363 -1.117 -8.032 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.067 0.199 -8.950 1.00 0.00 H new ATOM 393 N LEU A 31 9.751 -0.789 -4.150 1.00 0.00 N ATOM 394 CA LEU A 31 9.256 -1.942 -3.416 1.00 0.00 C ATOM 395 C LEU A 31 7.783 -1.723 -3.065 1.00 0.00 C ATOM 396 O LEU A 31 6.979 -2.651 -3.139 1.00 0.00 O ATOM 397 CB LEU A 31 10.142 -2.224 -2.201 1.00 0.00 C ATOM 398 CG LEU A 31 9.518 -3.087 -1.102 1.00 0.00 C ATOM 399 CD1 LEU A 31 9.766 -4.574 -1.367 1.00 0.00 C ATOM 400 CD2 LEU A 31 10.016 -2.660 0.280 1.00 0.00 C ATOM 0 H LEU A 31 10.167 -0.061 -3.570 1.00 0.00 H new ATOM 0 HA LEU A 31 9.307 -2.838 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.053 -2.713 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.438 -1.271 -1.763 1.00 0.00 H new ATOM 0 HG LEU A 31 8.439 -2.932 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.313 -5.166 -0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.323 -4.852 -2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.839 -4.765 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.557 -3.289 1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.100 -2.767 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.746 -1.619 0.458 1.00 0.00 H new ATOM 412 N LEU A 32 7.473 -0.490 -2.692 1.00 0.00 N ATOM 413 CA LEU A 32 6.111 -0.138 -2.329 1.00 0.00 C ATOM 414 C LEU A 32 5.485 0.686 -3.457 1.00 0.00 C ATOM 415 O LEU A 32 4.722 1.617 -3.200 1.00 0.00 O ATOM 416 CB LEU A 32 6.082 0.561 -0.968 1.00 0.00 C ATOM 417 CG LEU A 32 7.006 1.771 -0.816 1.00 0.00 C ATOM 418 CD1 LEU A 32 6.331 2.876 -0.001 1.00 0.00 C ATOM 419 CD2 LEU A 32 8.353 1.360 -0.218 1.00 0.00 C ATOM 0 H LEU A 32 8.142 0.278 -2.633 1.00 0.00 H new ATOM 0 HA LEU A 32 5.503 -1.036 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.060 0.882 -0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.342 -0.169 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 32 7.204 2.177 -1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.009 3.725 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.418 3.194 -0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.084 2.498 0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.991 2.238 -0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.194 0.916 0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.834 0.633 -0.872 1.00 0.00 H new ATOM 431 N LYS A 33 5.830 0.314 -4.680 1.00 0.00 N ATOM 432 CA LYS A 33 5.312 1.006 -5.848 1.00 0.00 C ATOM 433 C LYS A 33 4.055 0.289 -6.345 1.00 0.00 C ATOM 434 O LYS A 33 3.021 0.918 -6.561 1.00 0.00 O ATOM 435 CB LYS A 33 6.400 1.150 -6.913 1.00 0.00 C ATOM 436 CG LYS A 33 6.343 -0.005 -7.915 1.00 0.00 C ATOM 437 CD LYS A 33 7.354 0.199 -9.045 1.00 0.00 C ATOM 438 CE LYS A 33 6.812 -0.343 -10.369 1.00 0.00 C ATOM 439 NZ LYS A 33 7.816 -0.183 -11.445 1.00 0.00 N ATOM 0 H LYS A 33 6.463 -0.459 -4.888 1.00 0.00 H new ATOM 0 HA LYS A 33 5.017 2.023 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.277 2.098 -7.438 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.380 1.174 -6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.549 -0.945 -7.404 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.338 -0.081 -8.331 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.581 1.260 -9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.289 -0.304 -8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.553 -1.396 -10.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.896 0.184 -10.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.432 -0.556 -12.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.043 0.825 -11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.679 -0.706 -11.195 1.00 0.00 H new ATOM 453 N GLU A 34 4.187 -1.019 -6.512 1.00 0.00 N ATOM 454 CA GLU A 34 3.075 -1.829 -6.980 1.00 0.00 C ATOM 455 C GLU A 34 2.645 -2.818 -5.894 1.00 0.00 C ATOM 456 O GLU A 34 1.468 -3.162 -5.794 1.00 0.00 O ATOM 457 CB GLU A 34 3.436 -2.560 -8.275 1.00 0.00 C ATOM 458 CG GLU A 34 2.980 -1.763 -9.499 1.00 0.00 C ATOM 459 CD GLU A 34 2.967 -2.642 -10.751 1.00 0.00 C ATOM 460 OE1 GLU A 34 4.040 -3.203 -11.062 1.00 0.00 O ATOM 461 OE2 GLU A 34 1.885 -2.733 -11.370 1.00 0.00 O ATOM 0 H GLU A 34 5.047 -1.538 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 34 2.235 -1.168 -7.196 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.514 -2.717 -8.320 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.969 -3.545 -8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.983 -1.359 -9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.646 -0.914 -9.653 1.00 0.00 H new ATOM 468 N LYS A 35 3.621 -3.246 -5.108 1.00 0.00 N ATOM 469 CA LYS A 35 3.358 -4.188 -4.033 1.00 0.00 C ATOM 470 C LYS A 35 2.615 -3.472 -2.904 1.00 0.00 C ATOM 471 O LYS A 35 2.019 -4.116 -2.041 1.00 0.00 O ATOM 472 CB LYS A 35 4.655 -4.864 -3.584 1.00 0.00 C ATOM 473 CG LYS A 35 5.404 -5.461 -4.778 1.00 0.00 C ATOM 474 CD LYS A 35 6.736 -6.073 -4.339 1.00 0.00 C ATOM 475 CE LYS A 35 7.910 -5.404 -5.057 1.00 0.00 C ATOM 476 NZ LYS A 35 9.053 -6.338 -5.162 1.00 0.00 N ATOM 0 H LYS A 35 4.596 -2.958 -5.194 1.00 0.00 H new ATOM 0 HA LYS A 35 2.710 -4.993 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.291 -4.138 -3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.429 -5.649 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.788 -6.224 -5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.584 -4.686 -5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.853 -5.962 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.737 -7.142 -4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.601 -5.085 -6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.213 -4.508 -4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.841 -5.868 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.358 -6.622 -4.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.765 -7.181 -5.699 1.00 0.00 H new ATOM 490 N CYS A 36 2.674 -2.149 -2.945 1.00 0.00 N ATOM 491 CA CYS A 36 2.014 -1.338 -1.935 1.00 0.00 C ATOM 492 C CYS A 36 0.928 -0.507 -2.621 1.00 0.00 C ATOM 493 O CYS A 36 0.692 0.641 -2.248 1.00 0.00 O ATOM 494 CB CYS A 36 3.010 -0.460 -1.175 1.00 0.00 C ATOM 495 SG CYS A 36 4.015 -1.344 0.073 1.00 0.00 S ATOM 0 H CYS A 36 3.169 -1.618 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 36 1.557 -1.985 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.681 0.011 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.462 0.341 -0.679 1.00 0.00 H new ATOM 500 N LYS A 37 0.297 -1.119 -3.612 1.00 0.00 N ATOM 501 CA LYS A 37 -0.759 -0.450 -4.353 1.00 0.00 C ATOM 502 C LYS A 37 -1.732 0.203 -3.370 1.00 0.00 C ATOM 503 O LYS A 37 -1.878 1.424 -3.355 1.00 0.00 O ATOM 504 CB LYS A 37 -1.428 -1.422 -5.327 1.00 0.00 C ATOM 505 CG LYS A 37 -0.905 -1.220 -6.750 1.00 0.00 C ATOM 506 CD LYS A 37 -1.408 -2.325 -7.682 1.00 0.00 C ATOM 507 CE LYS A 37 -0.240 -3.058 -8.343 1.00 0.00 C ATOM 508 NZ LYS A 37 -0.160 -4.453 -7.854 1.00 0.00 N ATOM 0 H LYS A 37 0.497 -2.071 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.345 0.348 -4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.240 -2.448 -5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.508 -1.275 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.227 -0.249 -7.125 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.185 -1.214 -6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.014 -3.034 -7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.052 -1.894 -8.448 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.366 -3.053 -9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.693 -2.537 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.285 -5.050 -8.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.409 -4.484 -6.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.118 -4.806 -7.654 1.00 0.00 H new ATOM 522 N ALA A 38 -2.372 -0.639 -2.572 1.00 0.00 N ATOM 523 CA ALA A 38 -3.326 -0.159 -1.588 1.00 0.00 C ATOM 524 C ALA A 38 -2.783 1.114 -0.936 1.00 0.00 C ATOM 525 O ALA A 38 -3.325 2.199 -1.138 1.00 0.00 O ATOM 526 CB ALA A 38 -3.607 -1.264 -0.567 1.00 0.00 C ATOM 0 H ALA A 38 -2.248 -1.651 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.274 0.093 -2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.323 -0.903 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.019 -2.135 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.679 -1.542 -0.067 1.00 0.00 H new ATOM 532 N THR A 39 -1.719 0.938 -0.166 1.00 0.00 N ATOM 533 CA THR A 39 -1.097 2.059 0.518 1.00 0.00 C ATOM 534 C THR A 39 -1.028 3.276 -0.407 1.00 0.00 C ATOM 535 O THR A 39 -1.114 4.414 0.051 1.00 0.00 O ATOM 536 CB THR A 39 0.273 1.603 1.024 1.00 0.00 C ATOM 537 OG1 THR A 39 -0.030 0.597 1.986 1.00 0.00 O ATOM 538 CG2 THR A 39 0.989 2.687 1.832 1.00 0.00 C ATOM 0 H THR A 39 -1.272 0.036 -0.001 1.00 0.00 H new ATOM 0 HA THR A 39 -1.688 2.375 1.377 1.00 0.00 H new ATOM 0 HB THR A 39 0.894 1.311 0.177 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.435 1.011 2.776 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.956 2.312 2.167 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.138 3.568 1.207 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.384 2.955 2.698 1.00 0.00 H new ATOM 546 N CYS A 40 -0.874 2.994 -1.693 1.00 0.00 N ATOM 547 CA CYS A 40 -0.793 4.052 -2.686 1.00 0.00 C ATOM 548 C CYS A 40 -2.215 4.503 -3.024 1.00 0.00 C ATOM 549 O CYS A 40 -2.638 5.587 -2.624 1.00 0.00 O ATOM 550 CB CYS A 40 -0.026 3.601 -3.931 1.00 0.00 C ATOM 551 SG CYS A 40 1.640 2.918 -3.601 1.00 0.00 S ATOM 0 H CYS A 40 -0.803 2.049 -2.070 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.233 4.894 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.616 2.846 -4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.072 4.450 -4.607 1.00 0.00 H new ATOM 556 N LEU A 41 -2.914 3.650 -3.758 1.00 0.00 N ATOM 557 CA LEU A 41 -4.279 3.947 -4.155 1.00 0.00 C ATOM 558 C LEU A 41 -5.199 3.813 -2.940 1.00 0.00 C ATOM 559 O LEU A 41 -5.652 4.814 -2.386 1.00 0.00 O ATOM 560 CB LEU A 41 -4.695 3.074 -5.341 1.00 0.00 C ATOM 561 CG LEU A 41 -3.629 2.849 -6.415 1.00 0.00 C ATOM 562 CD1 LEU A 41 -3.561 1.375 -6.819 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.861 3.764 -7.619 1.00 0.00 C ATOM 0 H LEU A 41 -2.560 2.752 -4.088 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.359 4.976 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.008 2.102 -4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.567 3.528 -5.812 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.659 3.112 -5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.796 1.242 -7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.312 0.770 -5.947 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.527 1.061 -7.214 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.089 3.583 -8.367 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.840 3.556 -8.050 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.819 4.805 -7.298 1.00 0.00 H new