USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 150 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -51:sc= 0.144 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.00212 K(o=-0.0021,f=-1.1) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 22.445 23.587 22.151 1.00 0.00 N ATOM 62 CA CYS A 4 23.004 22.565 21.322 1.00 0.00 C ATOM 63 C CYS A 4 24.003 22.941 20.283 1.00 0.00 C ATOM 64 O CYS A 4 24.202 24.086 19.876 1.00 0.00 O ATOM 65 CB CYS A 4 21.928 21.620 20.762 1.00 0.00 C ATOM 66 SG CYS A 4 20.798 22.299 19.513 1.00 0.00 S ATOM 0 HA CYS A 4 23.631 22.039 22.041 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.430 20.755 20.329 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.330 21.256 21.597 1.00 0.00 H new ATOM 71 N GLY A 5 24.755 21.921 19.834 1.00 0.00 N ATOM 72 CA GLY A 5 25.718 22.051 18.786 1.00 0.00 C ATOM 73 C GLY A 5 27.010 22.628 19.253 1.00 0.00 C ATOM 74 O GLY A 5 27.930 22.791 18.454 1.00 0.00 O ATOM 0 H GLY A 5 24.691 20.976 20.212 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.902 21.071 18.345 1.00 0.00 H new ATOM 0 HA3 GLY A 5 25.307 22.683 17.999 1.00 0.00 H new ATOM 78 N LEU A 6 27.117 22.951 20.554 1.00 0.00 N ATOM 79 CA LEU A 6 28.170 23.776 21.058 1.00 0.00 C ATOM 80 C LEU A 6 29.316 22.886 21.399 1.00 0.00 C ATOM 81 O LEU A 6 29.944 22.274 20.538 1.00 0.00 O ATOM 82 CB LEU A 6 27.741 24.608 22.279 1.00 0.00 C ATOM 83 CG LEU A 6 26.667 25.662 21.962 1.00 0.00 C ATOM 84 CD1 LEU A 6 26.134 26.290 23.260 1.00 0.00 C ATOM 85 CD2 LEU A 6 27.198 26.764 21.027 1.00 0.00 C ATOM 0 H LEU A 6 26.461 22.634 21.268 1.00 0.00 H new ATOM 0 HA LEU A 6 28.452 24.500 20.293 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.363 23.937 23.050 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.617 25.108 22.693 1.00 0.00 H new ATOM 0 HG LEU A 6 25.855 25.150 21.445 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.375 27.034 23.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.695 25.513 23.886 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.954 26.769 23.796 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.406 27.487 20.830 1.00 0.00 H new ATOM 0 HD22 LEU A 6 28.040 27.269 21.501 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.524 26.318 20.087 1.00 0.00 H new ATOM 97 N CYS A 7 29.557 22.727 22.712 1.00 0.00 N ATOM 98 CA CYS A 7 30.507 21.771 23.194 1.00 0.00 C ATOM 99 C CYS A 7 29.981 21.157 24.445 1.00 0.00 C ATOM 100 O CYS A 7 29.424 21.837 25.306 1.00 0.00 O ATOM 101 CB CYS A 7 31.894 22.329 23.550 1.00 0.00 C ATOM 102 SG CYS A 7 32.695 23.309 22.247 1.00 0.00 S ATOM 0 H CYS A 7 29.092 23.263 23.444 1.00 0.00 H new ATOM 0 HA CYS A 7 30.636 21.074 22.366 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.800 22.949 24.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.547 21.496 23.808 1.00 0.00 H new ATOM 107 N ARG A 8 30.071 19.816 24.483 1.00 0.00 N ATOM 108 CA ARG A 8 29.584 18.918 25.484 1.00 0.00 C ATOM 109 C ARG A 8 28.096 18.882 25.480 1.00 0.00 C ATOM 110 O ARG A 8 27.465 18.132 26.223 1.00 0.00 O ATOM 111 CB ARG A 8 30.220 19.214 26.854 1.00 0.00 C ATOM 112 CG ARG A 8 30.067 18.148 27.940 1.00 0.00 C ATOM 113 CD ARG A 8 28.917 18.331 28.932 1.00 0.00 C ATOM 114 NE ARG A 8 29.175 19.557 29.737 1.00 0.00 N ATOM 115 CZ ARG A 8 29.442 19.567 31.076 1.00 0.00 C ATOM 116 NH1 ARG A 8 29.735 18.431 31.775 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.418 20.758 31.741 1.00 0.00 N ATOM 0 H ARG A 8 30.536 19.309 23.730 1.00 0.00 H new ATOM 0 HA ARG A 8 29.898 17.902 25.245 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.285 19.390 26.701 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.794 20.144 27.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.943 17.181 27.452 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.998 18.103 28.505 1.00 0.00 H new ATOM 0 HD2 ARG A 8 27.969 18.420 28.401 1.00 0.00 H new ATOM 0 HD3 ARG A 8 28.837 17.461 29.583 1.00 0.00 H new ATOM 0 HE ARG A 8 29.150 20.454 29.253 1.00 0.00 H new ATOM 0 HH11 ARG A 8 29.760 17.530 31.297 1.00 0.00 H new ATOM 0 HH12 ARG A 8 29.928 18.483 32.775 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.203 21.619 31.238 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.615 20.788 32.741 1.00 0.00 H new ATOM 131 N TYR A 9 27.432 19.662 24.608 1.00 0.00 N ATOM 132 CA TYR A 9 26.148 20.177 24.965 1.00 0.00 C ATOM 133 C TYR A 9 25.101 19.153 24.690 1.00 0.00 C ATOM 134 O TYR A 9 24.626 18.447 25.579 1.00 0.00 O ATOM 135 CB TYR A 9 25.883 21.521 24.265 1.00 0.00 C ATOM 136 CG TYR A 9 24.794 22.293 24.928 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.487 21.870 24.891 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.093 23.441 25.623 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.499 22.557 25.558 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.115 24.150 26.280 1.00 0.00 C ATOM 141 CZ TYR A 9 22.814 23.703 26.247 1.00 0.00 C ATOM 142 OH TYR A 9 21.781 24.415 26.894 1.00 0.00 O ATOM 0 H TYR A 9 27.771 19.930 23.684 1.00 0.00 H new ATOM 0 HA TYR A 9 26.119 20.386 26.034 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.797 22.114 24.262 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.617 21.341 23.224 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.231 20.984 24.329 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.114 23.792 25.653 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.481 22.197 25.540 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.366 25.052 26.818 1.00 0.00 H new ATOM 0 HH TYR A 9 22.156 25.202 27.340 1.00 0.00 H new ATOM 152 N ARG A 10 24.756 19.037 23.395 1.00 0.00 N ATOM 153 CA ARG A 10 24.020 17.962 22.805 1.00 0.00 C ATOM 154 C ARG A 10 24.055 18.328 21.361 1.00 0.00 C ATOM 155 O ARG A 10 24.341 19.478 21.029 1.00 0.00 O ATOM 156 CB ARG A 10 22.699 17.440 23.395 1.00 0.00 C ATOM 157 CG ARG A 10 21.460 18.337 23.407 1.00 0.00 C ATOM 158 CD ARG A 10 20.708 18.321 22.074 1.00 0.00 C ATOM 159 NE ARG A 10 19.386 18.973 22.290 1.00 0.00 N ATOM 160 CZ ARG A 10 18.499 19.162 21.269 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.826 18.898 19.972 1.00 0.00 N ATOM 162 NH2 ARG A 10 17.242 19.623 21.539 1.00 0.00 N ATOM 0 H ARG A 10 25.011 19.749 22.710 1.00 0.00 H new ATOM 0 HA ARG A 10 24.485 17.009 23.056 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.437 16.533 22.851 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.898 17.147 24.426 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.789 18.012 24.202 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.758 19.359 23.639 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.275 18.851 21.309 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.577 17.298 21.722 1.00 0.00 H new ATOM 0 HE ARG A 10 19.136 19.287 23.228 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.756 18.549 19.742 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.140 19.050 19.232 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.968 19.825 22.501 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.577 19.765 20.779 1.00 0.00 H new ATOM 176 N CYS A 11 23.892 17.380 20.422 1.00 0.00 N ATOM 177 CA CYS A 11 23.809 17.668 19.023 1.00 0.00 C ATOM 178 C CYS A 11 22.502 18.257 18.617 1.00 0.00 C ATOM 179 O CYS A 11 21.448 17.880 19.128 1.00 0.00 O ATOM 180 CB CYS A 11 24.082 16.408 18.185 1.00 0.00 C ATOM 181 SG CYS A 11 25.453 15.452 18.895 1.00 0.00 S ATOM 0 H CYS A 11 23.816 16.387 20.640 1.00 0.00 H new ATOM 0 HA CYS A 11 24.577 18.417 18.831 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.184 15.791 18.144 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.322 16.691 17.160 1.00 0.00 H new ATOM 186 N CYS A 12 22.477 19.232 17.690 1.00 0.00 N ATOM 187 CA CYS A 12 21.241 19.804 17.256 1.00 0.00 C ATOM 188 C CYS A 12 20.527 18.950 16.265 1.00 0.00 C ATOM 189 O CYS A 12 19.527 18.315 16.596 1.00 0.00 O ATOM 190 CB CYS A 12 21.385 21.218 16.666 1.00 0.00 C ATOM 191 SG CYS A 12 21.925 22.496 17.838 1.00 0.00 S ATOM 0 H CYS A 12 23.307 19.622 17.244 1.00 0.00 H new ATOM 0 HA CYS A 12 20.652 19.871 18.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 22.098 21.179 15.842 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.426 21.517 16.244 1.00 0.00 H new ATOM 196 N SER A 13 21.004 18.880 15.009 1.00 0.00 N ATOM 197 CA SER A 13 20.306 18.230 13.947 1.00 0.00 C ATOM 198 C SER A 13 20.975 16.952 13.573 1.00 0.00 C ATOM 199 O SER A 13 20.821 16.439 12.465 1.00 0.00 O ATOM 200 CB SER A 13 20.236 19.135 12.704 1.00 0.00 C ATOM 201 OG SER A 13 19.213 18.733 11.806 1.00 0.00 O ATOM 0 H SER A 13 21.896 19.285 14.727 1.00 0.00 H new ATOM 0 HA SER A 13 19.297 18.020 14.303 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.060 20.165 13.016 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.197 19.118 12.189 1.00 0.00 H new ATOM 0 HG SER A 13 19.297 17.774 11.623 1.00 0.00 H new ATOM 207 N GLY A 14 21.787 16.391 14.487 1.00 0.00 N ATOM 208 CA GLY A 14 22.597 15.244 14.217 1.00 0.00 C ATOM 209 C GLY A 14 23.808 15.666 13.459 1.00 0.00 C ATOM 210 O GLY A 14 24.150 15.139 12.403 1.00 0.00 O ATOM 0 H GLY A 14 21.883 16.744 15.439 1.00 0.00 H new ATOM 0 HA2 GLY A 14 22.887 14.761 15.150 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.031 14.511 13.642 1.00 0.00 H new ATOM 214 N GLY A 15 24.468 16.721 13.969 1.00 0.00 N ATOM 215 CA GLY A 15 25.315 17.549 13.167 1.00 0.00 C ATOM 216 C GLY A 15 25.355 18.864 13.867 1.00 0.00 C ATOM 217 O GLY A 15 24.402 19.640 13.857 1.00 0.00 O ATOM 0 H GLY A 15 24.414 17.003 14.948 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.313 17.121 13.077 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.921 17.653 12.156 1.00 0.00 H new ATOM 221 N CYS A 16 26.475 19.120 14.566 1.00 0.00 N ATOM 222 CA CYS A 16 26.809 20.382 15.152 1.00 0.00 C ATOM 223 C CYS A 16 27.256 21.376 14.136 1.00 0.00 C ATOM 224 O CYS A 16 27.619 21.046 13.008 1.00 0.00 O ATOM 225 CB CYS A 16 28.001 20.254 16.114 1.00 0.00 C ATOM 226 SG CYS A 16 27.717 19.109 17.495 1.00 0.00 S ATOM 0 H CYS A 16 27.186 18.408 14.731 1.00 0.00 H new ATOM 0 HA CYS A 16 25.898 20.705 15.656 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.874 19.920 15.552 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.238 21.239 16.515 1.00 0.00 H new ATOM 231 N SER A 17 27.267 22.667 14.514 1.00 0.00 N ATOM 232 CA SER A 17 27.884 23.691 13.727 1.00 0.00 C ATOM 233 C SER A 17 29.218 24.009 14.306 1.00 0.00 C ATOM 234 O SER A 17 30.161 24.313 13.577 1.00 0.00 O ATOM 235 CB SER A 17 27.019 24.959 13.635 1.00 0.00 C ATOM 236 OG SER A 17 25.715 24.622 13.182 1.00 0.00 O ATOM 0 H SER A 17 26.842 23.005 15.377 1.00 0.00 H new ATOM 0 HA SER A 17 27.997 23.317 12.709 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.961 25.442 14.610 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.477 25.674 12.952 1.00 0.00 H new ATOM 0 HG SER A 17 25.168 25.433 13.127 1.00 0.00 H new ATOM 242 N SER A 18 29.374 23.924 15.638 1.00 0.00 N ATOM 243 CA SER A 18 30.602 24.261 16.291 1.00 0.00 C ATOM 244 C SER A 18 31.552 23.117 16.384 1.00 0.00 C ATOM 245 O SER A 18 32.640 23.157 15.812 1.00 0.00 O ATOM 246 CB SER A 18 30.378 24.869 17.687 1.00 0.00 C ATOM 247 OG SER A 18 31.539 25.566 18.116 1.00 0.00 O ATOM 0 H SER A 18 28.637 23.617 16.273 1.00 0.00 H new ATOM 0 HA SER A 18 31.057 25.018 15.652 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.526 25.549 17.662 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.136 24.080 18.399 1.00 0.00 H new ATOM 0 HG SER A 18 31.381 25.949 19.004 1.00 0.00 H new ATOM 253 N GLY A 19 31.201 22.050 17.125 1.00 0.00 N ATOM 254 CA GLY A 19 32.115 20.992 17.422 1.00 0.00 C ATOM 255 C GLY A 19 31.957 19.807 16.532 1.00 0.00 C ATOM 256 O GLY A 19 32.202 19.879 15.328 1.00 0.00 O ATOM 0 H GLY A 19 30.271 21.920 17.523 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.135 21.368 17.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.975 20.681 18.457 1.00 0.00 H new ATOM 260 N LYS A 20 31.567 18.660 17.115 1.00 0.00 N ATOM 261 CA LYS A 20 31.571 17.409 16.421 1.00 0.00 C ATOM 262 C LYS A 20 30.909 16.373 17.262 1.00 0.00 C ATOM 263 O LYS A 20 31.520 15.675 18.071 1.00 0.00 O ATOM 264 CB LYS A 20 32.990 16.957 16.029 1.00 0.00 C ATOM 265 CG LYS A 20 33.069 15.678 15.194 1.00 0.00 C ATOM 266 CD LYS A 20 34.527 15.242 15.038 1.00 0.00 C ATOM 267 CE LYS A 20 34.707 13.838 14.457 1.00 0.00 C ATOM 268 NZ LYS A 20 36.151 13.568 14.281 1.00 0.00 N ATOM 0 H LYS A 20 31.244 18.599 18.081 1.00 0.00 H new ATOM 0 HA LYS A 20 31.017 17.543 15.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.468 17.763 15.472 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.570 16.811 16.940 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.493 14.886 15.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.625 15.847 14.213 1.00 0.00 H new ATOM 0 HD2 LYS A 20 35.041 15.957 14.395 1.00 0.00 H new ATOM 0 HD3 LYS A 20 35.013 15.284 16.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.264 13.096 15.122 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.190 13.758 13.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 36.280 12.615 13.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 36.559 14.270 13.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 36.630 13.629 15.202 1.00 0.00 H new ATOM 282 N CYS A 21 29.579 16.258 17.103 1.00 0.00 N ATOM 283 CA CYS A 21 28.652 15.347 17.701 1.00 0.00 C ATOM 284 C CYS A 21 29.196 13.987 17.976 1.00 0.00 C ATOM 285 O CYS A 21 29.538 13.231 17.068 1.00 0.00 O ATOM 286 CB CYS A 21 27.458 15.194 16.745 1.00 0.00 C ATOM 287 SG CYS A 21 26.059 14.232 17.391 1.00 0.00 S ATOM 0 H CYS A 21 29.093 16.892 16.469 1.00 0.00 H new ATOM 0 HA CYS A 21 28.385 15.772 18.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.100 16.188 16.476 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.808 14.722 15.827 1.00 0.00 H new ATOM 292 N VAL A 22 29.272 13.613 19.265 1.00 0.00 N ATOM 293 CA VAL A 22 29.967 12.439 19.695 1.00 0.00 C ATOM 294 C VAL A 22 29.239 11.180 19.368 1.00 0.00 C ATOM 295 O VAL A 22 29.815 10.111 19.166 1.00 0.00 O ATOM 296 CB VAL A 22 30.328 12.510 21.149 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.266 11.976 22.126 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.678 11.812 21.385 1.00 0.00 C ATOM 0 H VAL A 22 28.841 14.138 20.026 1.00 0.00 H new ATOM 0 HA VAL A 22 30.896 12.409 19.126 1.00 0.00 H new ATOM 0 HB VAL A 22 30.395 13.574 21.376 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.630 12.075 23.149 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.346 12.548 22.011 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.069 10.926 21.911 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.936 11.866 22.443 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.605 10.767 21.082 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.451 12.307 20.797 1.00 0.00 H new ATOM 308 N ASN A 23 27.905 11.330 19.295 1.00 0.00 N ATOM 309 CA ASN A 23 26.873 10.345 19.200 1.00 0.00 C ATOM 310 C ASN A 23 25.665 11.092 19.650 1.00 0.00 C ATOM 311 O ASN A 23 24.619 11.076 19.003 1.00 0.00 O ATOM 312 CB ASN A 23 27.093 9.103 20.078 1.00 0.00 C ATOM 313 CG ASN A 23 26.034 8.036 19.844 1.00 0.00 C ATOM 314 OD1 ASN A 23 25.220 8.108 18.923 1.00 0.00 O ATOM 315 ND2 ASN A 23 26.042 7.002 20.726 1.00 0.00 N ATOM 0 H ASN A 23 27.502 12.267 19.304 1.00 0.00 H new ATOM 0 HA ASN A 23 26.815 9.935 18.192 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.078 8.685 19.872 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.084 9.397 21.128 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.358 6.251 20.637 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.732 6.977 21.476 1.00 0.00 H new ATOM 322 N GLY A 24 25.795 11.821 20.773 1.00 0.00 N ATOM 323 CA GLY A 24 24.691 12.455 21.425 1.00 0.00 C ATOM 324 C GLY A 24 24.960 13.861 21.839 1.00 0.00 C ATOM 325 O GLY A 24 24.042 14.656 22.034 1.00 0.00 O ATOM 0 H GLY A 24 26.689 11.974 21.239 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.831 12.442 20.756 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.419 11.873 22.306 1.00 0.00 H new ATOM 329 N ALA A 25 26.239 14.247 21.983 1.00 0.00 N ATOM 330 CA ALA A 25 26.591 15.557 22.436 1.00 0.00 C ATOM 331 C ALA A 25 27.848 15.969 21.749 1.00 0.00 C ATOM 332 O ALA A 25 28.701 15.160 21.387 1.00 0.00 O ATOM 333 CB ALA A 25 26.724 15.645 23.965 1.00 0.00 C ATOM 0 H ALA A 25 27.038 13.645 21.783 1.00 0.00 H new ATOM 0 HA ALA A 25 25.784 16.244 22.180 1.00 0.00 H new ATOM 0 HB1 ALA A 25 26.992 16.663 24.249 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.775 15.377 24.429 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.499 14.957 24.303 1.00 0.00 H new ATOM 339 N CYS A 26 27.934 17.276 21.447 1.00 0.00 N ATOM 340 CA CYS A 26 28.977 17.853 20.656 1.00 0.00 C ATOM 341 C CYS A 26 30.346 17.792 21.243 1.00 0.00 C ATOM 342 O CYS A 26 30.656 18.419 22.255 1.00 0.00 O ATOM 343 CB CYS A 26 28.589 19.316 20.387 1.00 0.00 C ATOM 344 SG CYS A 26 29.156 19.816 18.737 1.00 0.00 S ATOM 0 H CYS A 26 27.248 17.960 21.767 1.00 0.00 H new ATOM 0 HA CYS A 26 29.051 17.256 19.747 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.508 19.433 20.460 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.032 19.963 21.144 1.00 0.00 H new ATOM 349 N ASP A 27 31.232 17.039 20.566 1.00 0.00 N ATOM 350 CA ASP A 27 32.573 16.766 20.983 1.00 0.00 C ATOM 351 C ASP A 27 33.499 17.639 20.208 1.00 0.00 C ATOM 352 O ASP A 27 34.108 17.296 19.197 1.00 0.00 O ATOM 353 CB ASP A 27 32.904 15.269 20.851 1.00 0.00 C ATOM 354 CG ASP A 27 34.074 14.843 21.727 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.963 14.993 22.974 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.072 14.309 21.177 1.00 0.00 O ATOM 0 H ASP A 27 30.999 16.596 19.677 1.00 0.00 H new ATOM 0 HA ASP A 27 32.692 16.997 22.042 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.025 14.683 21.117 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.135 15.043 19.810 1.00 0.00 H new ATOM 361 N CYS A 28 33.643 18.866 20.741 1.00 0.00 N ATOM 362 CA CYS A 28 34.629 19.829 20.367 1.00 0.00 C ATOM 363 C CYS A 28 36.003 19.321 20.644 1.00 0.00 C ATOM 364 O CYS A 28 36.913 19.508 19.840 1.00 0.00 O ATOM 365 CB CYS A 28 34.484 21.150 21.142 1.00 0.00 C ATOM 366 SG CYS A 28 32.915 21.970 20.737 1.00 0.00 S ATOM 0 H CYS A 28 33.029 19.205 21.482 1.00 0.00 H new ATOM 0 HA CYS A 28 34.476 20.004 19.302 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.531 20.955 22.213 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.317 21.811 20.902 1.00 0.00 H new ATOM 371 N SER A 29 36.109 18.675 21.819 1.00 0.00 N ATOM 372 CA SER A 29 37.246 18.195 22.542 1.00 0.00 C ATOM 373 C SER A 29 38.621 18.401 21.922 1.00 0.00 C ATOM 374 O SER A 29 39.236 19.476 22.151 1.00 0.00 O ATOM 375 CB SER A 29 37.062 16.722 22.941 1.00 0.00 C ATOM 376 OG SER A 29 37.944 16.334 23.985 1.00 0.00 O ATOM 377 OXT SER A 29 39.129 17.503 21.200 1.00 0.00 O ATOM 0 H SER A 29 35.258 18.459 22.338 1.00 0.00 H new ATOM 0 HA SER A 29 37.261 18.847 23.416 1.00 0.00 H new ATOM 0 HB2 SER A 29 36.032 16.559 23.259 1.00 0.00 H new ATOM 0 HB3 SER A 29 37.231 16.088 22.071 1.00 0.00 H new ATOM 0 HG SER A 29 37.792 15.392 24.208 1.00 0.00 H new