USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot -171:sc= 0.724 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.36) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0.39 K(o=0.39,f=-2.4!) USER MOD Single : A 26 LYS NZ :NH3+ -141:sc= 0.341 (180deg=-0.796) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.510 6.872 2.065 1.00 0.00 N ATOM 14 CA CYS A 2 10.793 6.320 1.514 1.00 0.00 C ATOM 15 C CYS A 2 10.569 5.392 0.298 1.00 0.00 C ATOM 16 O CYS A 2 9.450 5.167 -0.121 1.00 0.00 O ATOM 17 CB CYS A 2 11.492 5.541 2.645 1.00 0.00 C ATOM 18 SG CYS A 2 10.509 4.291 3.510 1.00 0.00 S ATOM 0 HA CYS A 2 11.406 7.149 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.371 5.051 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.849 6.261 3.382 1.00 0.00 H new ATOM 23 N SER A 3 11.660 4.883 -0.225 1.00 0.00 N ATOM 24 CA SER A 3 11.606 3.962 -1.409 1.00 0.00 C ATOM 25 C SER A 3 11.833 2.528 -0.919 1.00 0.00 C ATOM 26 O SER A 3 12.497 2.332 0.078 1.00 0.00 O ATOM 27 CB SER A 3 12.709 4.341 -2.411 1.00 0.00 C ATOM 28 OG SER A 3 12.145 5.397 -3.176 1.00 0.00 O ATOM 0 H SER A 3 12.600 5.069 0.123 1.00 0.00 H new ATOM 0 HA SER A 3 10.636 4.043 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.617 4.662 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.980 3.495 -3.042 1.00 0.00 H new ATOM 0 HG SER A 3 12.732 5.602 -3.934 1.00 0.00 H new ATOM 34 N GLY A 4 11.280 1.582 -1.632 1.00 0.00 N ATOM 35 CA GLY A 4 11.430 0.142 -1.255 1.00 0.00 C ATOM 36 C GLY A 4 12.460 -0.533 -2.161 1.00 0.00 C ATOM 37 O GLY A 4 12.903 0.040 -3.137 1.00 0.00 O ATOM 0 H GLY A 4 10.723 1.747 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.742 0.061 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.470 -0.367 -1.341 1.00 0.00 H new ATOM 41 N ARG A 5 12.810 -1.746 -1.812 1.00 0.00 N ATOM 42 CA ARG A 5 13.809 -2.509 -2.620 1.00 0.00 C ATOM 43 C ARG A 5 13.209 -2.832 -3.998 1.00 0.00 C ATOM 44 O ARG A 5 12.507 -3.810 -4.180 1.00 0.00 O ATOM 45 CB ARG A 5 14.172 -3.796 -1.837 1.00 0.00 C ATOM 46 CG ARG A 5 15.666 -4.102 -2.045 1.00 0.00 C ATOM 47 CD ARG A 5 16.136 -5.122 -1.001 1.00 0.00 C ATOM 48 NE ARG A 5 15.574 -6.457 -1.355 1.00 0.00 N ATOM 49 CZ ARG A 5 16.142 -7.526 -0.871 1.00 0.00 C ATOM 50 NH1 ARG A 5 17.241 -7.956 -1.424 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.602 -8.132 0.150 1.00 0.00 N ATOM 0 H ARG A 5 12.445 -2.242 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 5 14.715 -1.926 -2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.958 -3.665 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.564 -4.632 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.830 -4.493 -3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.250 -3.185 -1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.225 -5.164 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.806 -4.824 -0.006 1.00 0.00 H new ATOM 0 HE ARG A 5 14.760 -6.532 -1.965 1.00 0.00 H new ATOM 0 HH11 ARG A 5 17.640 -7.458 -2.220 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.702 -8.790 -1.061 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.743 -7.769 0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 5 16.039 -8.969 0.536 1.00 0.00 H new ATOM 65 N GLY A 6 13.523 -1.965 -4.926 1.00 0.00 N ATOM 66 CA GLY A 6 13.037 -2.095 -6.334 1.00 0.00 C ATOM 67 C GLY A 6 12.816 -0.698 -6.932 1.00 0.00 C ATOM 68 O GLY A 6 12.600 -0.566 -8.121 1.00 0.00 O ATOM 0 H GLY A 6 14.113 -1.149 -4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.763 -2.647 -6.931 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.107 -2.663 -6.358 1.00 0.00 H new ATOM 72 N SER A 7 12.875 0.297 -6.081 1.00 0.00 N ATOM 73 CA SER A 7 12.688 1.720 -6.496 1.00 0.00 C ATOM 74 C SER A 7 13.976 2.465 -6.140 1.00 0.00 C ATOM 75 O SER A 7 14.607 2.150 -5.151 1.00 0.00 O ATOM 76 CB SER A 7 11.505 2.326 -5.728 1.00 0.00 C ATOM 77 OG SER A 7 10.386 1.559 -6.151 1.00 0.00 O ATOM 0 H SER A 7 13.051 0.175 -5.084 1.00 0.00 H new ATOM 0 HA SER A 7 12.481 1.795 -7.563 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.652 2.256 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.376 3.382 -5.964 1.00 0.00 H new ATOM 0 HG SER A 7 9.578 1.883 -5.701 1.00 0.00 H new ATOM 83 N ARG A 8 14.331 3.424 -6.953 1.00 0.00 N ATOM 84 CA ARG A 8 15.572 4.228 -6.713 1.00 0.00 C ATOM 85 C ARG A 8 15.344 5.257 -5.599 1.00 0.00 C ATOM 86 O ARG A 8 14.358 5.203 -4.889 1.00 0.00 O ATOM 87 CB ARG A 8 15.950 4.940 -8.026 1.00 0.00 C ATOM 88 CG ARG A 8 14.787 5.859 -8.484 1.00 0.00 C ATOM 89 CD ARG A 8 14.348 5.500 -9.919 1.00 0.00 C ATOM 90 NE ARG A 8 15.011 6.459 -10.853 1.00 0.00 N ATOM 91 CZ ARG A 8 14.285 7.274 -11.568 1.00 0.00 C ATOM 92 NH1 ARG A 8 13.655 8.248 -10.969 1.00 0.00 N ATOM 93 NH2 ARG A 8 14.216 7.089 -12.858 1.00 0.00 N ATOM 0 H ARG A 8 13.807 3.691 -7.787 1.00 0.00 H new ATOM 0 HA ARG A 8 16.381 3.569 -6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.855 5.530 -7.882 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.169 4.203 -8.799 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.943 5.755 -7.802 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.102 6.902 -8.444 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.631 4.475 -10.160 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.264 5.562 -10.014 1.00 0.00 H new ATOM 0 HE ARG A 8 16.028 6.477 -10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.735 8.362 -9.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.083 8.895 -11.511 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.724 6.318 -13.291 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.654 7.716 -13.434 1.00 0.00 H new ATOM 107 N CYS A 9 16.281 6.165 -5.492 1.00 0.00 N ATOM 108 CA CYS A 9 16.211 7.239 -4.465 1.00 0.00 C ATOM 109 C CYS A 9 16.553 8.637 -5.053 1.00 0.00 C ATOM 110 O CYS A 9 17.280 8.725 -6.023 1.00 0.00 O ATOM 111 CB CYS A 9 17.192 6.904 -3.328 1.00 0.00 C ATOM 112 SG CYS A 9 18.890 7.515 -3.468 1.00 0.00 S ATOM 0 H CYS A 9 17.108 6.204 -6.088 1.00 0.00 H new ATOM 0 HA CYS A 9 15.188 7.285 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.773 7.291 -2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.234 5.819 -3.231 1.00 0.00 H new ATOM 147 N GLN A 12 14.397 8.726 -0.383 1.00 0.00 N ATOM 148 CA GLN A 12 15.530 7.978 0.239 1.00 0.00 C ATOM 149 C GLN A 12 15.048 6.585 0.627 1.00 0.00 C ATOM 150 O GLN A 12 14.019 6.453 1.262 1.00 0.00 O ATOM 151 CB GLN A 12 16.018 8.755 1.479 1.00 0.00 C ATOM 152 CG GLN A 12 16.875 9.968 1.029 1.00 0.00 C ATOM 153 CD GLN A 12 18.143 9.486 0.307 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.887 8.669 0.816 1.00 0.00 O ATOM 155 NE2 GLN A 12 18.436 9.955 -0.875 1.00 0.00 N ATOM 0 HA GLN A 12 16.359 7.879 -0.462 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.165 9.097 2.065 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.606 8.101 2.123 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.292 10.608 0.367 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.148 10.570 1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.824 10.641 -1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.277 9.636 -1.356 1.00 0.00 H new ATOM 164 N CYS A 13 15.793 5.588 0.225 1.00 0.00 N ATOM 165 CA CYS A 13 15.393 4.190 0.553 1.00 0.00 C ATOM 166 C CYS A 13 15.157 4.018 2.055 1.00 0.00 C ATOM 167 O CYS A 13 15.892 4.528 2.878 1.00 0.00 O ATOM 168 CB CYS A 13 16.489 3.232 0.087 1.00 0.00 C ATOM 169 SG CYS A 13 17.429 3.662 -1.396 1.00 0.00 S ATOM 0 H CYS A 13 16.655 5.681 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 13 14.458 3.967 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.197 3.113 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.030 2.258 -0.081 1.00 0.00 H new ATOM 174 N CYS A 14 14.109 3.290 2.332 1.00 0.00 N ATOM 175 CA CYS A 14 13.684 2.992 3.730 1.00 0.00 C ATOM 176 C CYS A 14 14.811 2.383 4.576 1.00 0.00 C ATOM 177 O CYS A 14 15.819 1.950 4.050 1.00 0.00 O ATOM 178 CB CYS A 14 12.494 2.033 3.655 1.00 0.00 C ATOM 179 SG CYS A 14 11.087 2.559 2.646 1.00 0.00 S ATOM 0 H CYS A 14 13.509 2.875 1.619 1.00 0.00 H new ATOM 0 HA CYS A 14 13.411 3.925 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.851 1.078 3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.137 1.854 4.669 1.00 0.00 H new ATOM 184 N MET A 15 14.597 2.371 5.869 1.00 0.00 N ATOM 185 CA MET A 15 15.609 1.808 6.811 1.00 0.00 C ATOM 186 C MET A 15 15.926 0.354 6.439 1.00 0.00 C ATOM 187 O MET A 15 15.037 -0.468 6.321 1.00 0.00 O ATOM 188 CB MET A 15 15.048 1.888 8.245 1.00 0.00 C ATOM 189 CG MET A 15 16.174 1.653 9.273 1.00 0.00 C ATOM 190 SD MET A 15 15.672 1.282 10.973 1.00 0.00 S ATOM 191 CE MET A 15 15.520 -0.515 10.803 1.00 0.00 C ATOM 0 H MET A 15 13.754 2.732 6.315 1.00 0.00 H new ATOM 0 HA MET A 15 16.533 2.382 6.748 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.593 2.864 8.411 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.263 1.143 8.378 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.793 0.830 8.915 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.805 2.541 9.293 1.00 0.00 H new ATOM 0 HE1 MET A 15 15.214 -0.946 11.756 1.00 0.00 H new ATOM 0 HE2 MET A 15 14.773 -0.747 10.043 1.00 0.00 H new ATOM 0 HE3 MET A 15 16.481 -0.935 10.507 1.00 0.00 H new ATOM 201 N GLY A 16 17.198 0.103 6.270 1.00 0.00 N ATOM 202 CA GLY A 16 17.694 -1.248 5.904 1.00 0.00 C ATOM 203 C GLY A 16 18.226 -1.231 4.468 1.00 0.00 C ATOM 204 O GLY A 16 19.128 -1.977 4.147 1.00 0.00 O ATOM 0 H GLY A 16 17.932 0.803 6.375 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.483 -1.555 6.591 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.890 -1.978 5.996 1.00 0.00 H new ATOM 208 N LEU A 17 17.655 -0.382 3.647 1.00 0.00 N ATOM 209 CA LEU A 17 18.083 -0.272 2.226 1.00 0.00 C ATOM 210 C LEU A 17 19.219 0.746 2.026 1.00 0.00 C ATOM 211 O LEU A 17 19.547 1.527 2.898 1.00 0.00 O ATOM 212 CB LEU A 17 16.903 0.185 1.338 1.00 0.00 C ATOM 213 CG LEU A 17 15.655 -0.733 1.374 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.685 -0.298 0.265 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.000 -2.220 1.172 1.00 0.00 C ATOM 0 H LEU A 17 16.898 0.248 3.911 1.00 0.00 H new ATOM 0 HA LEU A 17 18.434 -1.265 1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.605 1.188 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.251 0.257 0.308 1.00 0.00 H new ATOM 0 HG LEU A 17 15.206 -0.631 2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.803 -0.938 0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.385 0.737 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.178 -0.384 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.086 -2.813 1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.482 -2.353 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.676 -2.547 1.962 1.00 0.00 H new ATOM 227 N ARG A 18 19.770 0.670 0.841 1.00 0.00 N ATOM 228 CA ARG A 18 20.884 1.543 0.379 1.00 0.00 C ATOM 229 C ARG A 18 20.590 1.868 -1.084 1.00 0.00 C ATOM 230 O ARG A 18 20.167 1.009 -1.830 1.00 0.00 O ATOM 231 CB ARG A 18 22.242 0.821 0.462 1.00 0.00 C ATOM 232 CG ARG A 18 22.095 -0.681 0.745 1.00 0.00 C ATOM 233 CD ARG A 18 23.377 -1.423 0.331 1.00 0.00 C ATOM 234 NE ARG A 18 24.442 -1.087 1.319 1.00 0.00 N ATOM 235 CZ ARG A 18 25.541 -1.792 1.364 1.00 0.00 C ATOM 236 NH1 ARG A 18 26.289 -1.873 0.297 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.857 -2.392 2.478 1.00 0.00 N ATOM 0 H ARG A 18 19.470 -0.005 0.137 1.00 0.00 H new ATOM 0 HA ARG A 18 20.946 2.432 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.781 0.959 -0.475 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.845 1.278 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.898 -0.842 1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.241 -1.081 0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.204 -2.499 0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.681 -1.127 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 18 24.312 -0.305 1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.013 -1.389 -0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 18 27.150 -2.420 0.318 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.250 -2.306 3.293 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.711 -2.947 2.534 1.00 0.00 H new ATOM 251 N CYS A 19 20.831 3.101 -1.431 1.00 0.00 N ATOM 252 CA CYS A 19 20.591 3.585 -2.827 1.00 0.00 C ATOM 253 C CYS A 19 21.635 3.042 -3.823 1.00 0.00 C ATOM 254 O CYS A 19 22.724 3.574 -3.929 1.00 0.00 O ATOM 255 CB CYS A 19 20.623 5.123 -2.814 1.00 0.00 C ATOM 256 SG CYS A 19 19.964 5.997 -4.256 1.00 0.00 S ATOM 0 H CYS A 19 21.192 3.812 -0.795 1.00 0.00 H new ATOM 0 HA CYS A 19 19.620 3.218 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.071 5.461 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.659 5.435 -2.679 1.00 0.00 H new ATOM 261 N GLY A 20 21.277 1.993 -4.526 1.00 0.00 N ATOM 262 CA GLY A 20 22.217 1.395 -5.523 1.00 0.00 C ATOM 263 C GLY A 20 22.171 2.203 -6.817 1.00 0.00 C ATOM 264 O GLY A 20 21.275 2.008 -7.616 1.00 0.00 O ATOM 0 H GLY A 20 20.373 1.526 -4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.231 1.387 -5.123 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.944 0.358 -5.720 1.00 0.00 H new ATOM 268 N ARG A 21 23.128 3.084 -6.979 1.00 0.00 N ATOM 269 CA ARG A 21 23.184 3.928 -8.208 1.00 0.00 C ATOM 270 C ARG A 21 23.483 3.034 -9.420 1.00 0.00 C ATOM 271 O ARG A 21 24.543 2.446 -9.513 1.00 0.00 O ATOM 272 CB ARG A 21 24.292 4.994 -8.042 1.00 0.00 C ATOM 273 CG ARG A 21 24.125 6.085 -9.137 1.00 0.00 C ATOM 274 CD ARG A 21 25.502 6.662 -9.544 1.00 0.00 C ATOM 275 NE ARG A 21 25.466 8.144 -9.360 1.00 0.00 N ATOM 276 CZ ARG A 21 26.173 8.700 -8.414 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.744 8.633 -7.184 1.00 0.00 N ATOM 278 NH2 ARG A 21 27.286 9.304 -8.730 1.00 0.00 N ATOM 0 H ARG A 21 23.876 3.254 -6.307 1.00 0.00 H new ATOM 0 HA ARG A 21 22.229 4.429 -8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.233 5.445 -7.051 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.275 4.529 -8.123 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.630 5.659 -10.010 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.484 6.885 -8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.292 6.223 -8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.725 6.414 -10.582 1.00 0.00 H new ATOM 0 HE ARG A 21 24.890 8.721 -9.973 1.00 0.00 H new ATOM 0 HH11 ARG A 21 24.869 8.152 -6.974 1.00 0.00 H new ATOM 0 HH12 ARG A 21 26.283 9.062 -6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 21 27.590 9.336 -9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.851 9.744 -8.004 1.00 0.00 H new ATOM 292 N GLY A 22 22.523 2.965 -10.307 1.00 0.00 N ATOM 293 CA GLY A 22 22.667 2.133 -11.539 1.00 0.00 C ATOM 294 C GLY A 22 21.979 2.821 -12.716 1.00 0.00 C ATOM 295 O GLY A 22 22.026 4.030 -12.838 1.00 0.00 O ATOM 0 H GLY A 22 21.633 3.457 -10.228 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.723 1.980 -11.763 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.229 1.148 -11.376 1.00 0.00 H new ATOM 299 N ASN A 23 21.361 2.028 -13.554 1.00 0.00 N ATOM 300 CA ASN A 23 20.650 2.584 -14.744 1.00 0.00 C ATOM 301 C ASN A 23 19.622 1.560 -15.279 1.00 0.00 C ATOM 302 O ASN A 23 20.000 0.664 -16.008 1.00 0.00 O ATOM 303 CB ASN A 23 21.702 2.918 -15.828 1.00 0.00 C ATOM 304 CG ASN A 23 21.063 3.835 -16.876 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.669 3.406 -17.943 1.00 0.00 O ATOM 306 ND2 ASN A 23 20.943 5.106 -16.605 1.00 0.00 N ATOM 0 H ASN A 23 21.318 1.013 -13.464 1.00 0.00 H new ATOM 0 HA ASN A 23 20.107 3.488 -14.468 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.566 3.406 -15.377 1.00 0.00 H new ATOM 0 HB3 ASN A 23 22.062 2.003 -16.298 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.520 5.735 -17.287 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.272 5.470 -15.711 1.00 0.00 H new ATOM 313 N PRO A 24 18.361 1.695 -14.920 1.00 0.00 N ATOM 314 CA PRO A 24 17.833 2.698 -13.951 1.00 0.00 C ATOM 315 C PRO A 24 18.238 2.335 -12.514 1.00 0.00 C ATOM 316 O PRO A 24 18.108 1.190 -12.128 1.00 0.00 O ATOM 317 CB PRO A 24 16.320 2.690 -14.140 1.00 0.00 C ATOM 318 CG PRO A 24 15.981 1.361 -14.877 1.00 0.00 C ATOM 319 CD PRO A 24 17.297 0.817 -15.474 1.00 0.00 C ATOM 0 HA PRO A 24 18.241 3.693 -14.127 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.808 2.744 -13.180 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.996 3.552 -14.723 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.545 0.639 -14.186 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.246 1.534 -15.663 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.458 -0.224 -15.193 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.282 0.854 -16.563 1.00 0.00 H new ATOM 327 N GLN A 25 18.703 3.316 -11.778 1.00 0.00 N ATOM 328 CA GLN A 25 19.133 3.094 -10.352 1.00 0.00 C ATOM 329 C GLN A 25 18.040 2.365 -9.552 1.00 0.00 C ATOM 330 O GLN A 25 16.884 2.405 -9.923 1.00 0.00 O ATOM 331 CB GLN A 25 19.420 4.448 -9.648 1.00 0.00 C ATOM 332 CG GLN A 25 20.136 5.460 -10.583 1.00 0.00 C ATOM 333 CD GLN A 25 19.250 6.693 -10.821 1.00 0.00 C ATOM 334 OE1 GLN A 25 18.046 6.602 -10.963 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.815 7.868 -10.870 1.00 0.00 N ATOM 0 H GLN A 25 18.806 4.276 -12.106 1.00 0.00 H new ATOM 0 HA GLN A 25 20.037 2.486 -10.382 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.482 4.880 -9.300 1.00 0.00 H new ATOM 0 HB3 GLN A 25 20.037 4.273 -8.766 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.084 5.766 -10.140 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.369 4.983 -11.535 1.00 0.00 H new ATOM 0 HE21 GLN A 25 20.824 7.954 -10.752 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.247 8.701 -11.026 1.00 0.00 H new ATOM 344 N LYS A 26 18.443 1.720 -8.484 1.00 0.00 N ATOM 345 CA LYS A 26 17.468 0.972 -7.626 1.00 0.00 C ATOM 346 C LYS A 26 18.027 0.703 -6.219 1.00 0.00 C ATOM 347 O LYS A 26 19.197 0.397 -6.074 1.00 0.00 O ATOM 348 CB LYS A 26 17.131 -0.379 -8.309 1.00 0.00 C ATOM 349 CG LYS A 26 15.716 -0.332 -8.915 1.00 0.00 C ATOM 350 CD LYS A 26 15.354 -1.716 -9.509 1.00 0.00 C ATOM 351 CE LYS A 26 16.115 -1.961 -10.835 1.00 0.00 C ATOM 352 NZ LYS A 26 15.859 -0.855 -11.799 1.00 0.00 N ATOM 0 H LYS A 26 19.412 1.679 -8.167 1.00 0.00 H new ATOM 0 HA LYS A 26 16.574 1.586 -7.516 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.862 -0.592 -9.089 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.196 -1.188 -7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.992 -0.054 -8.150 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.668 0.431 -9.692 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.600 -2.500 -8.793 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.280 -1.771 -9.685 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.184 -2.038 -10.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.802 -2.910 -11.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.762 -1.246 -12.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.982 -0.361 -11.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.654 -0.185 -11.777 1.00 0.00 H new ATOM 366 N CYS A 27 17.186 0.827 -5.219 1.00 0.00 N ATOM 367 CA CYS A 27 17.631 0.575 -3.825 1.00 0.00 C ATOM 368 C CYS A 27 17.730 -0.941 -3.596 1.00 0.00 C ATOM 369 O CYS A 27 16.931 -1.707 -4.101 1.00 0.00 O ATOM 370 CB CYS A 27 16.625 1.150 -2.812 1.00 0.00 C ATOM 371 SG CYS A 27 16.260 2.921 -2.867 1.00 0.00 S ATOM 0 H CYS A 27 16.206 1.094 -5.317 1.00 0.00 H new ATOM 0 HA CYS A 27 18.598 1.057 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.684 0.614 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 27 16.992 0.918 -1.812 1.00 0.00 H new ATOM 376 N ILE A 28 18.723 -1.303 -2.834 1.00 0.00 N ATOM 377 CA ILE A 28 18.999 -2.726 -2.479 1.00 0.00 C ATOM 378 C ILE A 28 19.060 -2.744 -0.948 1.00 0.00 C ATOM 379 O ILE A 28 18.684 -1.769 -0.331 1.00 0.00 O ATOM 380 CB ILE A 28 20.352 -3.155 -3.085 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.468 -2.155 -2.638 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.223 -3.280 -4.626 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.701 -1.026 -3.626 1.00 0.00 C ATOM 0 H ILE A 28 19.383 -0.642 -2.425 1.00 0.00 H new ATOM 0 HA ILE A 28 18.243 -3.412 -2.860 1.00 0.00 H new ATOM 0 HB ILE A 28 20.641 -4.139 -2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.198 -1.731 -1.671 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.400 -2.702 -2.497 1.00 0.00 H new ATOM 0 HG21 ILE A 28 21.181 -3.583 -5.048 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.467 -4.027 -4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.930 -2.318 -5.046 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.488 -0.371 -3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 28 22.001 -1.441 -4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.781 -0.454 -3.749 1.00 0.00 H new ATOM 395 N GLY A 29 19.534 -3.821 -0.379 1.00 0.00 N ATOM 396 CA GLY A 29 19.627 -3.925 1.105 1.00 0.00 C ATOM 397 C GLY A 29 21.075 -3.937 1.604 1.00 0.00 C ATOM 398 O GLY A 29 21.926 -4.592 1.033 1.00 0.00 O ATOM 0 H GLY A 29 19.864 -4.642 -0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.097 -3.087 1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.125 -4.835 1.434 1.00 0.00 H new ATOM 402 N ALA A 30 21.297 -3.203 2.666 1.00 0.00 N ATOM 403 CA ALA A 30 22.655 -3.100 3.288 1.00 0.00 C ATOM 404 C ALA A 30 22.898 -4.354 4.128 1.00 0.00 C ATOM 405 O ALA A 30 23.991 -4.888 4.153 1.00 0.00 O ATOM 406 CB ALA A 30 22.719 -1.849 4.187 1.00 0.00 C ATOM 0 H ALA A 30 20.577 -2.658 3.139 1.00 0.00 H new ATOM 0 HA ALA A 30 23.418 -3.016 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.708 -1.776 4.639 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.528 -0.959 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.967 -1.926 4.972 1.00 0.00 H new ATOM 412 N HIS A 31 21.846 -4.770 4.788 1.00 0.00 N ATOM 413 CA HIS A 31 21.893 -5.983 5.659 1.00 0.00 C ATOM 414 C HIS A 31 21.604 -7.219 4.788 1.00 0.00 C ATOM 415 O HIS A 31 20.756 -8.038 5.091 1.00 0.00 O ATOM 416 CB HIS A 31 20.836 -5.805 6.771 1.00 0.00 C ATOM 417 CG HIS A 31 21.455 -4.993 7.912 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.651 -3.716 7.895 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.925 -5.397 9.150 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.190 -3.344 9.012 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.379 -4.358 9.822 1.00 0.00 N ATOM 0 H HIS A 31 20.937 -4.309 4.758 1.00 0.00 H new ATOM 0 HA HIS A 31 22.870 -6.117 6.123 1.00 0.00 H new ATOM 0 HB2 HIS A 31 19.957 -5.295 6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.504 -6.777 7.136 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.920 -6.414 9.512 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.452 -2.323 9.248 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.785 -4.345 10.758 1.00 0.00 H new