USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 170:sc= 0.109 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 50:sc= 0.255 USER MOD Single : A 23 MET CE :methyl -154:sc= -0.112 (180deg=-0.542) USER MOD Single : A 26 SER OG : rot 134:sc= 0.6 USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0427) USER MOD Single : A 30 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.3!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 156:sc=-0.00661 (180deg=-0.357) USER MOD Single : A 34 SER OG : rot 9:sc= 0.399 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 39 ASN : amide:sc= -0.961 K(o=-0.96,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.184 -3.251 -3.544 1.00 0.00 N ATOM 93 CA GLY A 12 1.219 -1.822 -3.282 1.00 0.00 C ATOM 94 C GLY A 12 0.061 -1.091 -3.934 1.00 0.00 C ATOM 95 O GLY A 12 0.214 0.030 -4.416 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.194 -1.651 -2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.159 -1.410 -3.649 1.00 0.00 H new ATOM 99 N ARG A 13 -1.097 -1.739 -3.955 1.00 0.00 N ATOM 100 CA ARG A 13 -2.291 -1.163 -4.560 1.00 0.00 C ATOM 101 C ARG A 13 -3.204 -0.538 -3.504 1.00 0.00 C ATOM 102 O ARG A 13 -2.889 -0.542 -2.318 1.00 0.00 O ATOM 103 CB ARG A 13 -3.056 -2.246 -5.325 1.00 0.00 C ATOM 104 CG ARG A 13 -4.346 -2.676 -4.644 1.00 0.00 C ATOM 105 CD ARG A 13 -4.510 -4.188 -4.651 1.00 0.00 C ATOM 106 NE ARG A 13 -5.904 -4.590 -4.488 1.00 0.00 N ATOM 107 CZ ARG A 13 -6.284 -5.808 -4.110 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.379 -6.743 -3.850 1.00 0.00 N ATOM 109 NH2 ARG A 13 -7.574 -6.092 -3.989 1.00 0.00 N ATOM 0 H ARG A 13 -1.235 -2.668 -3.558 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.977 -0.377 -5.246 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.288 -1.878 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.412 -3.117 -5.447 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.353 -2.314 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.195 -2.216 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.125 -4.590 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.912 -4.621 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.629 -3.897 -4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.385 -6.530 -3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.677 -7.675 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.274 -5.377 -4.186 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.866 -7.025 -3.699 1.00 0.00 H new ATOM 123 N ALA A 14 -4.360 -0.044 -3.949 1.00 0.00 N ATOM 124 CA ALA A 14 -5.340 0.537 -3.049 1.00 0.00 C ATOM 125 C ALA A 14 -6.758 0.327 -3.583 1.00 0.00 C ATOM 126 O ALA A 14 -6.958 -0.374 -4.574 1.00 0.00 O ATOM 127 CB ALA A 14 -5.055 2.013 -2.834 1.00 0.00 C ATOM 0 H ALA A 14 -4.635 -0.038 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.265 0.031 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.799 2.432 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.062 2.132 -2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.099 2.535 -3.790 1.00 0.00 H new ATOM 133 N TYR A 15 -7.738 0.942 -2.924 1.00 0.00 N ATOM 134 CA TYR A 15 -9.137 0.826 -3.335 1.00 0.00 C ATOM 135 C TYR A 15 -9.897 2.103 -2.989 1.00 0.00 C ATOM 136 O TYR A 15 -10.071 2.434 -1.815 1.00 0.00 O ATOM 137 CB TYR A 15 -9.795 -0.382 -2.660 1.00 0.00 C ATOM 138 CG TYR A 15 -11.298 -0.438 -2.835 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.864 -0.924 -4.008 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.148 -0.004 -1.827 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.237 -0.975 -4.170 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.521 -0.052 -1.981 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.060 -0.538 -3.153 1.00 0.00 C ATOM 144 OH TYR A 15 -15.426 -0.586 -3.310 1.00 0.00 O ATOM 0 H TYR A 15 -7.589 1.527 -2.102 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.170 0.680 -4.415 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.358 -1.295 -3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.563 -0.362 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.222 -1.267 -4.806 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.730 0.377 -0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.662 -1.355 -5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.168 0.290 -1.187 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.860 -0.243 -2.501 1.00 0.00 H new ATOM 154 N SER A 16 -10.335 2.827 -4.016 1.00 0.00 N ATOM 155 CA SER A 16 -11.059 4.078 -3.812 1.00 0.00 C ATOM 156 C SER A 16 -12.528 3.822 -3.505 1.00 0.00 C ATOM 157 O SER A 16 -13.305 3.464 -4.391 1.00 0.00 O ATOM 158 CB SER A 16 -10.931 4.979 -5.047 1.00 0.00 C ATOM 159 OG SER A 16 -10.298 4.297 -6.115 1.00 0.00 O ATOM 0 H SER A 16 -10.202 2.570 -4.994 1.00 0.00 H new ATOM 0 HA SER A 16 -10.614 4.583 -2.955 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.920 5.313 -5.361 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.359 5.871 -4.792 1.00 0.00 H new ATOM 0 HG SER A 16 -10.372 4.831 -6.934 1.00 0.00 H new ATOM 165 N GLN A 17 -12.905 4.014 -2.247 1.00 0.00 N ATOM 166 CA GLN A 17 -14.283 3.811 -1.828 1.00 0.00 C ATOM 167 C GLN A 17 -15.192 4.857 -2.456 1.00 0.00 C ATOM 168 O GLN A 17 -16.364 4.595 -2.731 1.00 0.00 O ATOM 169 CB GLN A 17 -14.394 3.862 -0.303 1.00 0.00 C ATOM 170 CG GLN A 17 -14.261 2.501 0.361 1.00 0.00 C ATOM 171 CD GLN A 17 -14.247 2.592 1.875 1.00 0.00 C ATOM 172 OE1 GLN A 17 -13.354 3.203 2.462 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.237 1.981 2.515 1.00 0.00 N ATOM 0 H GLN A 17 -12.275 4.310 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.601 2.825 -2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.622 4.525 0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.355 4.298 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.088 1.864 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.343 2.022 0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.956 1.486 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.278 2.007 3.534 1.00 0.00 H new ATOM 182 N ASP A 18 -14.640 6.040 -2.691 1.00 0.00 N ATOM 183 CA ASP A 18 -15.395 7.127 -3.300 1.00 0.00 C ATOM 184 C ASP A 18 -15.872 6.723 -4.691 1.00 0.00 C ATOM 185 O ASP A 18 -17.065 6.761 -4.986 1.00 0.00 O ATOM 186 CB ASP A 18 -14.536 8.392 -3.383 1.00 0.00 C ATOM 187 CG ASP A 18 -15.258 9.616 -2.857 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.465 9.762 -3.141 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.616 10.429 -2.158 1.00 0.00 O ATOM 0 H ASP A 18 -13.672 6.271 -2.469 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.265 7.337 -2.678 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.618 8.243 -2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.245 8.563 -4.419 1.00 0.00 H new ATOM 194 N LEU A 19 -14.926 6.324 -5.535 1.00 0.00 N ATOM 195 CA LEU A 19 -15.240 5.898 -6.889 1.00 0.00 C ATOM 196 C LEU A 19 -15.757 4.463 -6.898 1.00 0.00 C ATOM 197 O LEU A 19 -16.453 4.047 -7.824 1.00 0.00 O ATOM 198 CB LEU A 19 -14.005 6.014 -7.784 1.00 0.00 C ATOM 199 CG LEU A 19 -13.570 7.444 -8.110 1.00 0.00 C ATOM 200 CD1 LEU A 19 -14.720 8.224 -8.727 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.059 8.143 -6.859 1.00 0.00 C ATOM 0 H LEU A 19 -13.934 6.288 -5.302 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.021 6.551 -7.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.175 5.500 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.203 5.489 -8.719 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.758 7.401 -8.836 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.392 9.239 -8.952 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.040 7.734 -9.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -15.553 8.259 -8.025 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.754 9.159 -7.109 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.851 8.176 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.205 7.596 -6.459 1.00 0.00 H new ATOM 213 N GLY A 20 -15.409 3.712 -5.857 1.00 0.00 N ATOM 214 CA GLY A 20 -15.842 2.331 -5.756 1.00 0.00 C ATOM 215 C GLY A 20 -15.110 1.421 -6.722 1.00 0.00 C ATOM 216 O GLY A 20 -15.733 0.637 -7.437 1.00 0.00 O ATOM 0 H GLY A 20 -14.833 4.037 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.683 1.977 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.913 2.274 -5.949 1.00 0.00 H new ATOM 220 N LYS A 21 -13.784 1.524 -6.746 1.00 0.00 N ATOM 221 CA LYS A 21 -12.974 0.699 -7.637 1.00 0.00 C ATOM 222 C LYS A 21 -11.582 0.476 -7.062 1.00 0.00 C ATOM 223 O LYS A 21 -11.278 0.915 -5.953 1.00 0.00 O ATOM 224 CB LYS A 21 -12.865 1.348 -9.019 1.00 0.00 C ATOM 225 CG LYS A 21 -14.126 2.073 -9.459 1.00 0.00 C ATOM 226 CD LYS A 21 -14.016 2.563 -10.894 1.00 0.00 C ATOM 227 CE LYS A 21 -13.010 3.695 -11.022 1.00 0.00 C ATOM 228 NZ LYS A 21 -12.613 3.928 -12.437 1.00 0.00 N ATOM 0 H LYS A 21 -13.250 2.167 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.468 -0.268 -7.735 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.035 2.054 -9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.625 0.579 -9.753 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.982 1.405 -9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.310 2.920 -8.798 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.719 1.737 -11.540 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.993 2.902 -11.239 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.438 4.609 -10.610 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.125 3.462 -10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.926 4.708 -12.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.181 3.064 -12.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.454 4.175 -12.997 1.00 0.00 H new ATOM 242 N CYS A 22 -10.738 -0.208 -7.828 1.00 0.00 N ATOM 243 CA CYS A 22 -9.376 -0.491 -7.396 1.00 0.00 C ATOM 244 C CYS A 22 -8.360 0.049 -8.397 1.00 0.00 C ATOM 245 O CYS A 22 -8.661 0.227 -9.577 1.00 0.00 O ATOM 246 CB CYS A 22 -9.174 -1.996 -7.210 1.00 0.00 C ATOM 247 SG CYS A 22 -7.483 -2.468 -6.720 1.00 0.00 S ATOM 0 H CYS A 22 -10.974 -0.576 -8.750 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.219 0.009 -6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.873 -2.354 -6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.425 -2.503 -8.142 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.103 -1.737 -5.714 1.00 0.00 H new ATOM 252 N MET A 23 -7.156 0.302 -7.906 1.00 0.00 N ATOM 253 CA MET A 23 -6.070 0.819 -8.729 1.00 0.00 C ATOM 254 C MET A 23 -4.740 0.560 -8.032 1.00 0.00 C ATOM 255 O MET A 23 -4.656 -0.296 -7.150 1.00 0.00 O ATOM 256 CB MET A 23 -6.266 2.319 -9.017 1.00 0.00 C ATOM 257 CG MET A 23 -7.264 3.006 -8.106 1.00 0.00 C ATOM 258 SD MET A 23 -8.882 3.220 -8.873 1.00 0.00 S ATOM 259 CE MET A 23 -8.497 4.424 -10.142 1.00 0.00 C ATOM 0 H MET A 23 -6.903 0.156 -6.929 1.00 0.00 H new ATOM 0 HA MET A 23 -6.070 0.303 -9.689 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.304 2.823 -8.927 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.593 2.439 -10.050 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.375 2.423 -7.192 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.873 3.981 -7.817 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.393 4.995 -10.386 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.723 5.101 -9.779 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.140 3.910 -11.035 1.00 0.00 H new ATOM 269 N GLU A 24 -3.702 1.285 -8.419 1.00 0.00 N ATOM 270 CA GLU A 24 -2.391 1.100 -7.810 1.00 0.00 C ATOM 271 C GLU A 24 -1.938 2.346 -7.064 1.00 0.00 C ATOM 272 O GLU A 24 -1.872 3.433 -7.634 1.00 0.00 O ATOM 273 CB GLU A 24 -1.351 0.722 -8.871 1.00 0.00 C ATOM 274 CG GLU A 24 -0.445 1.857 -9.294 1.00 0.00 C ATOM 275 CD GLU A 24 0.462 1.484 -10.451 1.00 0.00 C ATOM 276 OE1 GLU A 24 1.556 0.938 -10.195 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.079 1.739 -11.612 1.00 0.00 O ATOM 0 H GLU A 24 -3.739 2.001 -9.145 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.480 0.287 -7.090 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.737 -0.092 -8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.870 0.341 -9.751 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.054 2.716 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.165 2.165 -8.445 1.00 0.00 H new ATOM 284 N CYS A 25 -1.594 2.177 -5.797 1.00 0.00 N ATOM 285 CA CYS A 25 -1.111 3.292 -4.997 1.00 0.00 C ATOM 286 C CYS A 25 0.087 3.926 -5.683 1.00 0.00 C ATOM 287 O CYS A 25 0.319 5.129 -5.572 1.00 0.00 O ATOM 288 CB CYS A 25 -0.731 2.827 -3.589 1.00 0.00 C ATOM 289 SG CYS A 25 -1.009 4.074 -2.288 1.00 0.00 S ATOM 0 H CYS A 25 -1.639 1.286 -5.303 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.908 4.030 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.305 1.932 -3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.321 2.542 -3.584 1.00 0.00 H new ATOM 294 N SER A 26 0.825 3.105 -6.423 1.00 0.00 N ATOM 295 CA SER A 26 1.975 3.587 -7.162 1.00 0.00 C ATOM 296 C SER A 26 1.526 4.630 -8.180 1.00 0.00 C ATOM 297 O SER A 26 2.327 5.444 -8.642 1.00 0.00 O ATOM 298 CB SER A 26 2.687 2.429 -7.868 1.00 0.00 C ATOM 299 OG SER A 26 2.031 1.197 -7.622 1.00 0.00 O ATOM 0 H SER A 26 0.644 2.106 -6.524 1.00 0.00 H new ATOM 0 HA SER A 26 2.677 4.043 -6.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.719 2.619 -8.941 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.719 2.369 -7.523 1.00 0.00 H new ATOM 0 HG SER A 26 1.938 0.702 -8.463 1.00 0.00 H new ATOM 305 N VAL A 27 0.233 4.611 -8.519 1.00 0.00 N ATOM 306 CA VAL A 27 -0.308 5.573 -9.475 1.00 0.00 C ATOM 307 C VAL A 27 -0.110 6.994 -8.969 1.00 0.00 C ATOM 308 O VAL A 27 0.303 7.886 -9.709 1.00 0.00 O ATOM 309 CB VAL A 27 -1.810 5.318 -9.763 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.717 6.106 -8.824 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.131 5.635 -11.216 1.00 0.00 C ATOM 0 H VAL A 27 -0.448 3.948 -8.149 1.00 0.00 H new ATOM 0 HA VAL A 27 0.238 5.444 -10.410 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.004 4.261 -9.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.759 5.896 -9.063 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.515 5.814 -7.793 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.526 7.172 -8.943 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.189 5.451 -11.403 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.903 6.681 -11.419 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.531 5.000 -11.868 1.00 0.00 H new ATOM 321 N CYS A 28 -0.412 7.181 -7.697 1.00 0.00 N ATOM 322 CA CYS A 28 -0.280 8.476 -7.053 1.00 0.00 C ATOM 323 C CYS A 28 1.100 8.633 -6.421 1.00 0.00 C ATOM 324 O CYS A 28 1.752 7.646 -6.077 1.00 0.00 O ATOM 325 CB CYS A 28 -1.367 8.658 -5.991 1.00 0.00 C ATOM 326 SG CYS A 28 -1.257 7.486 -4.598 1.00 0.00 S ATOM 0 H CYS A 28 -0.755 6.442 -7.083 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.399 9.245 -7.816 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.311 9.674 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.343 8.551 -6.464 1.00 0.00 H new ATOM 331 N LYS A 29 1.540 9.877 -6.272 1.00 0.00 N ATOM 332 CA LYS A 29 2.844 10.162 -5.681 1.00 0.00 C ATOM 333 C LYS A 29 2.705 11.084 -4.473 1.00 0.00 C ATOM 334 O LYS A 29 3.341 10.870 -3.440 1.00 0.00 O ATOM 335 CB LYS A 29 3.768 10.800 -6.720 1.00 0.00 C ATOM 336 CG LYS A 29 3.263 12.133 -7.248 1.00 0.00 C ATOM 337 CD LYS A 29 4.218 12.723 -8.274 1.00 0.00 C ATOM 338 CE LYS A 29 4.177 14.243 -8.262 1.00 0.00 C ATOM 339 NZ LYS A 29 2.807 14.763 -8.526 1.00 0.00 N ATOM 0 H LYS A 29 1.014 10.705 -6.552 1.00 0.00 H new ATOM 0 HA LYS A 29 3.278 9.219 -5.347 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.754 10.944 -6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.891 10.111 -7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.280 11.998 -7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.140 12.831 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.233 12.383 -8.066 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.957 12.358 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.524 14.608 -7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.864 14.631 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.847 15.793 -8.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.425 14.316 -9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.191 14.543 -7.718 1.00 0.00 H new ATOM 353 N ASN A 30 1.870 12.108 -4.608 1.00 0.00 N ATOM 354 CA ASN A 30 1.646 13.061 -3.529 1.00 0.00 C ATOM 355 C ASN A 30 0.331 13.807 -3.729 1.00 0.00 C ATOM 356 O ASN A 30 -0.510 13.855 -2.832 1.00 0.00 O ATOM 357 CB ASN A 30 2.808 14.055 -3.450 1.00 0.00 C ATOM 358 CG ASN A 30 3.745 13.760 -2.295 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.746 12.656 -1.749 1.00 0.00 O ATOM 360 ND2 ASN A 30 4.546 14.748 -1.917 1.00 0.00 N ATOM 0 H ASN A 30 1.336 12.299 -5.456 1.00 0.00 H new ATOM 0 HA ASN A 30 1.588 12.508 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.369 14.029 -4.384 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.412 15.065 -3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.197 14.609 -1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.510 15.646 -2.399 1.00 0.00 H new ATOM 367 N SER A 31 0.162 14.388 -4.913 1.00 0.00 N ATOM 368 CA SER A 31 -1.051 15.131 -5.234 1.00 0.00 C ATOM 369 C SER A 31 -1.818 14.452 -6.365 1.00 0.00 C ATOM 370 O SER A 31 -1.601 14.746 -7.541 1.00 0.00 O ATOM 371 CB SER A 31 -0.704 16.568 -5.627 1.00 0.00 C ATOM 372 OG SER A 31 -0.811 17.441 -4.516 1.00 0.00 O ATOM 0 H SER A 31 0.850 14.358 -5.666 1.00 0.00 H new ATOM 0 HA SER A 31 -1.685 15.148 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.310 16.604 -6.026 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.371 16.902 -6.422 1.00 0.00 H new ATOM 0 HG SER A 31 -0.582 18.353 -4.793 1.00 0.00 H new ATOM 378 N GLU A 32 -2.713 13.540 -6.000 1.00 0.00 N ATOM 379 CA GLU A 32 -3.510 12.816 -6.983 1.00 0.00 C ATOM 380 C GLU A 32 -5.000 12.965 -6.692 1.00 0.00 C ATOM 381 O GLU A 32 -5.397 13.241 -5.559 1.00 0.00 O ATOM 382 CB GLU A 32 -3.126 11.336 -6.986 1.00 0.00 C ATOM 383 CG GLU A 32 -3.517 10.608 -8.262 1.00 0.00 C ATOM 384 CD GLU A 32 -2.712 11.065 -9.463 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.011 12.154 -9.998 1.00 0.00 O ATOM 386 OE2 GLU A 32 -1.783 10.335 -9.869 1.00 0.00 O ATOM 0 H GLU A 32 -2.904 13.285 -5.031 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.306 13.241 -7.966 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.049 11.248 -6.843 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.601 10.844 -6.137 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.377 9.536 -8.122 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.577 10.768 -8.457 1.00 0.00 H new ATOM 393 N LYS A 33 -5.821 12.779 -7.720 1.00 0.00 N ATOM 394 CA LYS A 33 -7.267 12.888 -7.575 1.00 0.00 C ATOM 395 C LYS A 33 -7.874 11.549 -7.167 1.00 0.00 C ATOM 396 O LYS A 33 -8.806 11.057 -7.802 1.00 0.00 O ATOM 397 CB LYS A 33 -7.898 13.371 -8.883 1.00 0.00 C ATOM 398 CG LYS A 33 -7.345 14.700 -9.372 1.00 0.00 C ATOM 399 CD LYS A 33 -8.281 15.356 -10.374 1.00 0.00 C ATOM 400 CE LYS A 33 -8.325 16.864 -10.189 1.00 0.00 C ATOM 401 NZ LYS A 33 -6.962 17.451 -10.087 1.00 0.00 N ATOM 0 H LYS A 33 -5.509 12.552 -8.664 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.475 13.616 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.740 12.616 -9.653 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.975 13.464 -8.744 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.193 15.367 -8.523 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.370 14.543 -9.832 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.954 15.122 -11.387 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.284 14.945 -10.260 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.853 17.317 -11.028 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.891 17.103 -9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.994 18.452 -10.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.624 17.375 -9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.314 16.936 -10.717 1.00 0.00 H new ATOM 415 N SER A 34 -7.335 10.962 -6.103 1.00 0.00 N ATOM 416 CA SER A 34 -7.820 9.678 -5.613 1.00 0.00 C ATOM 417 C SER A 34 -7.558 9.527 -4.118 1.00 0.00 C ATOM 418 O SER A 34 -6.421 9.638 -3.662 1.00 0.00 O ATOM 419 CB SER A 34 -7.152 8.533 -6.376 1.00 0.00 C ATOM 420 OG SER A 34 -7.667 8.428 -7.693 1.00 0.00 O ATOM 0 H SER A 34 -6.563 11.355 -5.565 1.00 0.00 H new ATOM 0 HA SER A 34 -8.897 9.640 -5.779 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.075 8.698 -6.415 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.312 7.595 -5.844 1.00 0.00 H new ATOM 0 HG SER A 34 -8.239 9.201 -7.883 1.00 0.00 H new ATOM 426 N ASP A 35 -8.620 9.262 -3.363 1.00 0.00 N ATOM 427 CA ASP A 35 -8.509 9.082 -1.919 1.00 0.00 C ATOM 428 C ASP A 35 -8.352 7.603 -1.577 1.00 0.00 C ATOM 429 O ASP A 35 -8.759 7.158 -0.504 1.00 0.00 O ATOM 430 CB ASP A 35 -9.746 9.647 -1.218 1.00 0.00 C ATOM 431 CG ASP A 35 -9.938 11.127 -1.488 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.328 11.945 -0.767 1.00 0.00 O ATOM 433 OD2 ASP A 35 -10.697 11.467 -2.419 1.00 0.00 O ATOM 0 H ASP A 35 -9.568 9.167 -3.727 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.627 9.620 -1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.629 9.102 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.657 9.485 -0.144 1.00 0.00 H new ATOM 438 N PHE A 36 -7.778 6.845 -2.505 1.00 0.00 N ATOM 439 CA PHE A 36 -7.582 5.415 -2.318 1.00 0.00 C ATOM 440 C PHE A 36 -6.171 5.079 -1.886 1.00 0.00 C ATOM 441 O PHE A 36 -5.935 4.021 -1.305 1.00 0.00 O ATOM 442 CB PHE A 36 -7.943 4.672 -3.607 1.00 0.00 C ATOM 443 CG PHE A 36 -6.791 4.478 -4.548 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.002 5.547 -4.942 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.489 3.218 -5.021 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.933 5.354 -5.796 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.422 3.018 -5.869 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.643 4.085 -6.257 1.00 0.00 C ATOM 0 H PHE A 36 -7.439 7.201 -3.399 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.242 5.092 -1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.354 3.696 -3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.730 5.223 -4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.225 6.539 -4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.097 2.377 -4.723 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.326 6.193 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.197 2.025 -6.229 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.806 3.930 -6.921 1.00 0.00 H new ATOM 458 N CYS A 37 -5.234 5.975 -2.134 1.00 0.00 N ATOM 459 CA CYS A 37 -3.860 5.734 -1.730 1.00 0.00 C ATOM 460 C CYS A 37 -3.765 5.512 -0.223 1.00 0.00 C ATOM 461 O CYS A 37 -2.681 5.270 0.308 1.00 0.00 O ATOM 462 CB CYS A 37 -2.963 6.896 -2.154 1.00 0.00 C ATOM 463 SG CYS A 37 -3.160 7.389 -3.898 1.00 0.00 S ATOM 0 H CYS A 37 -5.394 6.865 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.516 4.829 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.175 7.756 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.923 6.620 -1.981 1.00 0.00 H new ATOM 468 N GLN A 38 -4.905 5.568 0.460 1.00 0.00 N ATOM 469 CA GLN A 38 -4.940 5.342 1.892 1.00 0.00 C ATOM 470 C GLN A 38 -5.209 3.872 2.174 1.00 0.00 C ATOM 471 O GLN A 38 -5.052 3.405 3.301 1.00 0.00 O ATOM 472 CB GLN A 38 -6.017 6.210 2.549 1.00 0.00 C ATOM 473 CG GLN A 38 -6.515 7.343 1.667 1.00 0.00 C ATOM 474 CD GLN A 38 -7.500 8.249 2.379 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.039 7.896 3.429 1.00 0.00 O ATOM 476 NE2 GLN A 38 -7.742 9.425 1.810 1.00 0.00 N ATOM 0 H GLN A 38 -5.813 5.768 0.041 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.973 5.617 2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.862 5.578 2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.619 6.630 3.473 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.665 7.934 1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.989 6.925 0.779 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.273 9.677 0.940 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.397 10.076 2.243 1.00 0.00 H new ATOM 485 N ASN A 39 -5.608 3.145 1.134 1.00 0.00 N ATOM 486 CA ASN A 39 -5.891 1.721 1.271 1.00 0.00 C ATOM 487 C ASN A 39 -4.602 0.915 1.193 1.00 0.00 C ATOM 488 O ASN A 39 -4.420 -0.069 1.908 1.00 0.00 O ATOM 489 CB ASN A 39 -6.865 1.260 0.188 1.00 0.00 C ATOM 490 CG ASN A 39 -7.844 0.219 0.695 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.551 0.439 1.677 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.888 -0.926 0.024 1.00 0.00 N ATOM 0 H ASN A 39 -5.742 3.516 0.193 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.351 1.555 2.245 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.417 2.120 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.303 0.848 -0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.526 -1.665 0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.283 -1.066 -0.785 1.00 0.00 H new ATOM 499 N CYS A 40 -3.716 1.353 0.314 1.00 0.00 N ATOM 500 CA CYS A 40 -2.431 0.699 0.116 1.00 0.00 C ATOM 501 C CYS A 40 -1.610 0.696 1.406 1.00 0.00 C ATOM 502 O CYS A 40 -1.614 1.671 2.156 1.00 0.00 O ATOM 503 CB CYS A 40 -1.661 1.399 -1.009 1.00 0.00 C ATOM 504 SG CYS A 40 -0.941 3.011 -0.556 1.00 0.00 S ATOM 0 H CYS A 40 -3.865 2.168 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.611 -0.339 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.860 0.741 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.333 1.542 -1.855 1.00 0.00 H new ATOM 509 N PRO A 41 -0.893 -0.409 1.681 1.00 0.00 N ATOM 510 CA PRO A 41 -0.068 -0.534 2.887 1.00 0.00 C ATOM 511 C PRO A 41 1.193 0.321 2.820 1.00 0.00 C ATOM 512 O PRO A 41 2.198 -0.083 2.234 1.00 0.00 O ATOM 513 CB PRO A 41 0.295 -2.019 2.913 1.00 0.00 C ATOM 514 CG PRO A 41 0.254 -2.441 1.486 1.00 0.00 C ATOM 515 CD PRO A 41 -0.832 -1.622 0.842 1.00 0.00 C ATOM 0 HA PRO A 41 -0.595 -0.193 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.283 -2.178 3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.412 -2.589 3.515 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.214 -2.267 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.042 -3.507 1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.593 -1.382 -0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.784 -2.153 0.834 1.00 0.00 H new