USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 23 SER OG : rot -30:sc= 0.134 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 18.134 18.876 30.127 1.00 20.00 N ATOM 33 CA CYS A 3 19.313 19.233 29.340 1.00 20.00 C ATOM 34 C CYS A 3 20.259 20.158 30.120 1.00 20.00 C ATOM 35 O CYS A 3 21.472 19.981 30.043 1.00 20.00 O ATOM 36 CB CYS A 3 18.913 19.864 27.995 1.00 20.00 C ATOM 37 SG CYS A 3 19.400 18.863 26.559 1.00 20.00 S ATOM 0 HA CYS A 3 19.854 18.310 29.133 1.00 20.00 H new ATOM 0 HB2 CYS A 3 17.833 20.011 27.977 1.00 20.00 H new ATOM 0 HB3 CYS A 3 19.370 20.850 27.914 1.00 20.00 H new ATOM 42 N VAL A 4 19.716 21.114 30.889 1.00 20.00 N ATOM 43 CA VAL A 4 20.493 22.037 31.724 1.00 20.00 C ATOM 44 C VAL A 4 21.116 21.296 32.917 1.00 20.00 C ATOM 45 O VAL A 4 22.252 21.591 33.287 1.00 20.00 O ATOM 46 CB VAL A 4 19.601 23.203 32.204 1.00 20.00 C ATOM 47 CG1 VAL A 4 20.387 24.220 33.047 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.975 23.955 31.020 1.00 20.00 C ATOM 0 H VAL A 4 18.709 21.268 30.948 1.00 20.00 H new ATOM 0 HA VAL A 4 21.305 22.449 31.125 1.00 20.00 H new ATOM 0 HB VAL A 4 18.821 22.749 32.815 1.00 20.00 H new ATOM 0 HG11 VAL A 4 19.721 25.023 33.363 1.00 20.00 H new ATOM 0 HG12 VAL A 4 20.799 23.723 33.925 1.00 20.00 H new ATOM 0 HG13 VAL A 4 21.199 24.636 32.451 1.00 20.00 H new ATOM 0 HG21 VAL A 4 18.354 24.769 31.393 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.765 24.362 30.389 1.00 20.00 H new ATOM 0 HG23 VAL A 4 18.362 23.269 30.436 1.00 20.00 H new ATOM 58 N SER A 5 20.394 20.320 33.490 1.00 20.00 N ATOM 59 CA SER A 5 20.862 19.450 34.569 1.00 20.00 C ATOM 60 C SER A 5 22.017 18.539 34.117 1.00 20.00 C ATOM 61 O SER A 5 22.891 18.218 34.922 1.00 20.00 O ATOM 62 CB SER A 5 19.674 18.617 35.067 1.00 20.00 C ATOM 63 OG SER A 5 19.987 17.951 36.271 1.00 20.00 O ATOM 0 H SER A 5 19.438 20.112 33.202 1.00 20.00 H new ATOM 0 HA SER A 5 21.255 20.068 35.377 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.811 19.265 35.220 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.394 17.888 34.307 1.00 20.00 H new ATOM 0 HG SER A 5 19.212 17.429 36.567 1.00 20.00 H new ATOM 69 N LYS A 6 22.040 18.163 32.829 1.00 20.00 N ATOM 70 CA LYS A 6 23.132 17.448 32.167 1.00 20.00 C ATOM 71 C LYS A 6 24.294 18.372 31.753 1.00 20.00 C ATOM 72 O LYS A 6 25.362 17.863 31.412 1.00 20.00 O ATOM 73 CB LYS A 6 22.571 16.734 30.925 1.00 20.00 C ATOM 74 CG LYS A 6 21.791 15.441 31.231 1.00 20.00 C ATOM 75 CD LYS A 6 22.691 14.218 31.464 1.00 20.00 C ATOM 76 CE LYS A 6 23.384 13.779 30.171 1.00 20.00 C ATOM 77 NZ LYS A 6 24.184 12.560 30.367 1.00 20.00 N ATOM 0 H LYS A 6 21.263 18.359 32.197 1.00 20.00 H new ATOM 0 HA LYS A 6 23.541 16.733 32.881 1.00 20.00 H new ATOM 0 HB2 LYS A 6 21.915 17.422 30.391 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.397 16.496 30.254 1.00 20.00 H new ATOM 0 HG2 LYS A 6 21.173 15.600 32.115 1.00 20.00 H new ATOM 0 HG3 LYS A 6 21.114 15.231 30.403 1.00 20.00 H new ATOM 0 HD2 LYS A 6 23.441 14.455 32.218 1.00 20.00 H new ATOM 0 HD3 LYS A 6 22.094 13.395 31.856 1.00 20.00 H new ATOM 0 HE2 LYS A 6 22.635 13.602 29.399 1.00 20.00 H new ATOM 0 HE3 LYS A 6 24.028 14.582 29.813 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 24.637 12.294 29.470 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 24.915 12.736 31.085 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 23.566 11.786 30.685 1.00 20.00 H new ATOM 91 N GLY A 7 24.120 19.703 31.793 1.00 20.00 N ATOM 92 CA GLY A 7 25.164 20.689 31.514 1.00 20.00 C ATOM 93 C GLY A 7 25.209 21.191 30.064 1.00 20.00 C ATOM 94 O GLY A 7 26.199 21.815 29.683 1.00 20.00 O ATOM 0 H GLY A 7 23.223 20.129 32.027 1.00 20.00 H new ATOM 0 HA2 GLY A 7 25.022 21.544 32.175 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.131 20.252 31.762 1.00 20.00 H new ATOM 98 N PHE A 8 24.177 20.918 29.253 1.00 20.00 N ATOM 99 CA PHE A 8 24.084 21.331 27.852 1.00 20.00 C ATOM 100 C PHE A 8 23.434 22.712 27.681 1.00 20.00 C ATOM 101 O PHE A 8 22.818 23.244 28.607 1.00 20.00 O ATOM 102 CB PHE A 8 23.277 20.276 27.083 1.00 20.00 C ATOM 103 CG PHE A 8 23.848 18.874 27.161 1.00 20.00 C ATOM 104 CD1 PHE A 8 23.060 17.806 27.628 1.00 20.00 C ATOM 105 CD2 PHE A 8 25.162 18.627 26.719 1.00 20.00 C ATOM 106 CE1 PHE A 8 23.579 16.500 27.634 1.00 20.00 C ATOM 107 CE2 PHE A 8 25.671 17.318 26.709 1.00 20.00 C ATOM 108 CZ PHE A 8 24.883 16.251 27.173 1.00 20.00 C ATOM 0 H PHE A 8 23.363 20.389 29.566 1.00 20.00 H new ATOM 0 HA PHE A 8 25.097 21.412 27.457 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.258 20.263 27.469 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.217 20.573 26.036 1.00 20.00 H new ATOM 0 HD1 PHE A 8 22.056 17.990 27.982 1.00 20.00 H new ATOM 0 HD2 PHE A 8 25.781 19.447 26.386 1.00 20.00 H new ATOM 0 HE1 PHE A 8 22.972 15.683 27.995 1.00 20.00 H new ATOM 0 HE2 PHE A 8 26.670 17.131 26.344 1.00 20.00 H new ATOM 0 HZ PHE A 8 25.277 15.246 27.175 1.00 20.00 H new ATOM 118 N GLY A 9 23.549 23.266 26.463 1.00 20.00 N ATOM 119 CA GLY A 9 22.898 24.502 26.041 1.00 20.00 C ATOM 120 C GLY A 9 21.503 24.283 25.455 1.00 20.00 C ATOM 121 O GLY A 9 20.987 23.167 25.429 1.00 20.00 O ATOM 0 H GLY A 9 24.117 22.847 25.727 1.00 20.00 H new ATOM 0 HA2 GLY A 9 22.824 25.175 26.895 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.523 24.998 25.298 1.00 20.00 H new ATOM 125 N CYS A 10 20.902 25.378 24.975 1.00 20.00 N ATOM 126 CA CYS A 10 19.576 25.409 24.364 1.00 20.00 C ATOM 127 C CYS A 10 19.611 26.323 23.133 1.00 20.00 C ATOM 128 O CYS A 10 18.997 27.391 23.104 1.00 20.00 O ATOM 129 CB CYS A 10 18.545 25.839 25.417 1.00 20.00 C ATOM 130 SG CYS A 10 16.833 25.384 25.047 1.00 20.00 S ATOM 0 H CYS A 10 21.344 26.297 25.004 1.00 20.00 H new ATOM 0 HA CYS A 10 19.276 24.421 24.015 1.00 20.00 H new ATOM 0 HB2 CYS A 10 18.822 25.399 26.375 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.599 26.921 25.535 1.00 20.00 H new ATOM 135 N LEU A 11 20.380 25.899 22.122 1.00 20.00 N ATOM 136 CA LEU A 11 20.625 26.630 20.882 1.00 20.00 C ATOM 137 C LEU A 11 19.324 26.788 20.074 1.00 20.00 C ATOM 138 O LEU A 11 18.425 25.958 20.205 1.00 20.00 O ATOM 139 CB LEU A 11 21.655 25.855 20.040 1.00 20.00 C ATOM 140 CG LEU A 11 23.124 25.981 20.483 1.00 20.00 C ATOM 141 CD1 LEU A 11 23.403 25.408 21.880 1.00 20.00 C ATOM 142 CD2 LEU A 11 24.030 25.304 19.448 1.00 20.00 C ATOM 0 H LEU A 11 20.865 25.002 22.151 1.00 20.00 H new ATOM 0 HA LEU A 11 21.004 27.622 21.127 1.00 20.00 H new ATOM 0 HB2 LEU A 11 21.383 24.800 20.051 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.578 26.193 19.007 1.00 20.00 H new ATOM 0 HG LEU A 11 23.340 27.048 20.546 1.00 20.00 H new ATOM 0 HD11 LEU A 11 24.459 25.534 22.121 1.00 20.00 H new ATOM 0 HD12 LEU A 11 22.797 25.935 22.617 1.00 20.00 H new ATOM 0 HD13 LEU A 11 23.151 24.348 21.895 1.00 20.00 H new ATOM 0 HD21 LEU A 11 25.070 25.393 19.761 1.00 20.00 H new ATOM 0 HD22 LEU A 11 23.765 24.250 19.366 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.900 25.787 18.480 1.00 20.00 H new ATOM 154 N PRO A 12 19.224 27.800 19.193 1.00 20.00 N ATOM 155 CA PRO A 12 18.086 27.968 18.296 1.00 20.00 C ATOM 156 C PRO A 12 18.081 26.885 17.207 1.00 20.00 C ATOM 157 O PRO A 12 19.093 26.224 16.964 1.00 20.00 O ATOM 158 CB PRO A 12 18.244 29.374 17.710 1.00 20.00 C ATOM 159 CG PRO A 12 19.756 29.587 17.717 1.00 20.00 C ATOM 160 CD PRO A 12 20.214 28.838 18.965 1.00 20.00 C ATOM 0 HA PRO A 12 17.132 27.862 18.813 1.00 20.00 H new ATOM 0 HB2 PRO A 12 17.833 29.439 16.703 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.729 30.122 18.313 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.222 29.188 16.816 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.012 30.645 17.767 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.205 28.407 18.820 1.00 20.00 H new ATOM 0 HD3 PRO A 12 20.280 29.509 19.821 1.00 20.00 H new ATOM 168 N GLN A 13 16.938 26.727 16.527 1.00 20.00 N ATOM 169 CA GLN A 13 16.754 25.731 15.469 1.00 20.00 C ATOM 170 C GLN A 13 17.645 25.987 14.241 1.00 20.00 C ATOM 171 O GLN A 13 17.949 25.042 13.514 1.00 20.00 O ATOM 172 CB GLN A 13 15.272 25.673 15.063 1.00 20.00 C ATOM 173 CG GLN A 13 14.377 25.139 16.192 1.00 20.00 C ATOM 174 CD GLN A 13 12.912 25.089 15.768 1.00 20.00 C ATOM 175 OE1 GLN A 13 12.401 24.033 15.405 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.224 26.229 15.794 1.00 20.00 N ATOM 0 H GLN A 13 16.108 27.294 16.699 1.00 20.00 H new ATOM 0 HA GLN A 13 17.063 24.767 15.874 1.00 20.00 H new ATOM 0 HB2 GLN A 13 14.937 26.670 14.778 1.00 20.00 H new ATOM 0 HB3 GLN A 13 15.163 25.037 14.185 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.708 24.141 16.479 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.481 25.774 17.072 1.00 20.00 H new ATOM 0 HE21 GLN A 13 12.676 27.091 16.101 1.00 20.00 H new ATOM 0 HE22 GLN A 13 11.245 26.241 15.507 1.00 20.00 H new ATOM 185 N SER A 14 18.100 27.232 14.032 1.00 20.00 N ATOM 186 CA SER A 14 19.020 27.619 12.961 1.00 20.00 C ATOM 187 C SER A 14 20.501 27.358 13.295 1.00 20.00 C ATOM 188 O SER A 14 21.350 27.567 12.428 1.00 20.00 O ATOM 189 CB SER A 14 18.802 29.100 12.625 1.00 20.00 C ATOM 190 OG SER A 14 17.500 29.300 12.114 1.00 20.00 O ATOM 0 H SER A 14 17.828 28.017 14.623 1.00 20.00 H new ATOM 0 HA SER A 14 18.794 26.991 12.099 1.00 20.00 H new ATOM 0 HB2 SER A 14 18.947 29.708 13.518 1.00 20.00 H new ATOM 0 HB3 SER A 14 19.541 29.427 11.894 1.00 20.00 H new ATOM 0 HG SER A 14 17.373 30.249 11.905 1.00 20.00 H new ATOM 196 N ASP A 15 20.819 26.893 14.515 1.00 20.00 N ATOM 197 CA ASP A 15 22.179 26.612 14.988 1.00 20.00 C ATOM 198 C ASP A 15 22.311 25.207 15.610 1.00 20.00 C ATOM 199 O ASP A 15 23.403 24.837 16.041 1.00 20.00 O ATOM 200 CB ASP A 15 22.597 27.723 15.975 1.00 20.00 C ATOM 201 CG ASP A 15 24.104 27.809 16.246 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.895 27.525 15.319 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.457 28.194 17.383 1.00 20.00 O ATOM 0 H ASP A 15 20.109 26.697 15.221 1.00 20.00 H new ATOM 0 HA ASP A 15 22.856 26.612 14.134 1.00 20.00 H new ATOM 0 HB2 ASP A 15 22.257 28.682 15.585 1.00 20.00 H new ATOM 0 HB3 ASP A 15 22.081 27.562 16.921 1.00 20.00 H new ATOM 208 N CYS A 16 21.226 24.416 15.636 1.00 20.00 N ATOM 209 CA CYS A 16 21.163 23.105 16.272 1.00 20.00 C ATOM 210 C CYS A 16 20.608 22.057 15.290 1.00 20.00 C ATOM 211 O CYS A 16 19.420 21.736 15.349 1.00 20.00 O ATOM 212 CB CYS A 16 20.354 23.225 17.570 1.00 20.00 C ATOM 213 SG CYS A 16 20.299 21.738 18.607 1.00 20.00 S ATOM 0 H CYS A 16 20.345 24.687 15.199 1.00 20.00 H new ATOM 0 HA CYS A 16 22.160 22.755 16.541 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.770 24.042 18.161 1.00 20.00 H new ATOM 0 HB3 CYS A 16 19.332 23.505 17.314 1.00 20.00 H new ATOM 218 N PRO A 17 21.450 21.521 14.380 1.00 20.00 N ATOM 219 CA PRO A 17 21.070 20.484 13.418 1.00 20.00 C ATOM 220 C PRO A 17 20.916 19.105 14.082 1.00 20.00 C ATOM 221 O PRO A 17 21.230 18.926 15.260 1.00 20.00 O ATOM 222 CB PRO A 17 22.206 20.478 12.386 1.00 20.00 C ATOM 223 CG PRO A 17 23.422 20.846 13.230 1.00 20.00 C ATOM 224 CD PRO A 17 22.845 21.896 14.174 1.00 20.00 C ATOM 0 HA PRO A 17 20.099 20.692 12.969 1.00 20.00 H new ATOM 0 HB2 PRO A 17 22.320 19.502 11.914 1.00 20.00 H new ATOM 0 HB3 PRO A 17 22.033 21.200 11.588 1.00 20.00 H new ATOM 0 HG2 PRO A 17 23.820 19.986 13.770 1.00 20.00 H new ATOM 0 HG3 PRO A 17 24.235 21.245 12.623 1.00 20.00 H new ATOM 0 HD2 PRO A 17 23.389 21.914 15.119 1.00 20.00 H new ATOM 0 HD3 PRO A 17 22.922 22.894 13.743 1.00 20.00 H new ATOM 232 N GLN A 18 20.476 18.111 13.293 1.00 20.00 N ATOM 233 CA GLN A 18 20.408 16.706 13.701 1.00 20.00 C ATOM 234 C GLN A 18 21.789 16.056 13.921 1.00 20.00 C ATOM 235 O GLN A 18 21.854 14.928 14.408 1.00 20.00 O ATOM 236 CB GLN A 18 19.594 15.892 12.679 1.00 20.00 C ATOM 237 CG GLN A 18 18.097 16.239 12.702 1.00 20.00 C ATOM 238 CD GLN A 18 17.252 15.250 11.894 1.00 20.00 C ATOM 239 OE1 GLN A 18 17.399 14.035 12.018 1.00 20.00 O ATOM 240 NE2 GLN A 18 16.330 15.758 11.080 1.00 20.00 N ATOM 0 H GLN A 18 20.153 18.268 12.338 1.00 20.00 H new ATOM 0 HA GLN A 18 19.908 16.695 14.669 1.00 20.00 H new ATOM 0 HB2 GLN A 18 19.989 16.072 11.679 1.00 20.00 H new ATOM 0 HB3 GLN A 18 19.720 14.829 12.884 1.00 20.00 H new ATOM 0 HG2 GLN A 18 17.747 16.252 13.734 1.00 20.00 H new ATOM 0 HG3 GLN A 18 17.954 17.244 12.304 1.00 20.00 H new ATOM 0 HE21 GLN A 18 16.227 16.769 10.994 1.00 20.00 H new ATOM 0 HE22 GLN A 18 15.726 15.136 10.542 1.00 20.00 H new ATOM 249 N GLU A 19 22.884 16.756 13.594 1.00 20.00 N ATOM 250 CA GLU A 19 24.258 16.324 13.842 1.00 20.00 C ATOM 251 C GLU A 19 24.747 16.707 15.245 1.00 20.00 C ATOM 252 O GLU A 19 25.635 16.042 15.777 1.00 20.00 O ATOM 253 CB GLU A 19 25.180 16.967 12.798 1.00 20.00 C ATOM 254 CG GLU A 19 24.838 16.482 11.383 1.00 20.00 C ATOM 255 CD GLU A 19 25.823 16.973 10.321 1.00 20.00 C ATOM 256 OE1 GLU A 19 27.045 16.809 10.537 1.00 20.00 O ATOM 257 OE2 GLU A 19 25.339 17.481 9.287 1.00 20.00 O ATOM 0 H GLU A 19 22.832 17.666 13.136 1.00 20.00 H new ATOM 0 HA GLU A 19 24.281 15.237 13.770 1.00 20.00 H new ATOM 0 HB2 GLU A 19 25.087 18.052 12.846 1.00 20.00 H new ATOM 0 HB3 GLU A 19 26.218 16.725 13.027 1.00 20.00 H new ATOM 0 HG2 GLU A 19 24.819 15.392 11.375 1.00 20.00 H new ATOM 0 HG3 GLU A 19 23.835 16.821 11.123 1.00 20.00 H new ATOM 264 N ALA A 20 24.162 17.756 15.841 1.00 20.00 N ATOM 265 CA ALA A 20 24.546 18.319 17.134 1.00 20.00 C ATOM 266 C ALA A 20 23.495 18.094 18.236 1.00 20.00 C ATOM 267 O ALA A 20 23.784 18.374 19.401 1.00 20.00 O ATOM 268 CB ALA A 20 24.847 19.808 16.932 1.00 20.00 C ATOM 0 H ALA A 20 23.379 18.251 15.415 1.00 20.00 H new ATOM 0 HA ALA A 20 25.434 17.797 17.490 1.00 20.00 H new ATOM 0 HB1 ALA A 20 25.137 20.253 17.884 1.00 20.00 H new ATOM 0 HB2 ALA A 20 25.661 19.921 16.216 1.00 20.00 H new ATOM 0 HB3 ALA A 20 23.958 20.311 16.552 1.00 20.00 H new ATOM 274 N ARG A 21 22.303 17.572 17.892 1.00 20.00 N ATOM 275 CA ARG A 21 21.231 17.259 18.843 1.00 20.00 C ATOM 276 C ARG A 21 21.642 16.168 19.840 1.00 20.00 C ATOM 277 O ARG A 21 22.618 15.448 19.619 1.00 20.00 O ATOM 278 CB ARG A 21 19.944 16.862 18.100 1.00 20.00 C ATOM 279 CG ARG A 21 20.043 15.526 17.357 1.00 20.00 C ATOM 280 CD ARG A 21 18.726 15.202 16.645 1.00 20.00 C ATOM 281 NE ARG A 21 18.921 14.141 15.647 1.00 20.00 N ATOM 282 CZ ARG A 21 18.696 12.829 15.798 1.00 20.00 C ATOM 283 NH1 ARG A 21 18.214 12.319 16.931 1.00 20.00 N ATOM 284 NH2 ARG A 21 18.968 11.997 14.794 1.00 20.00 N ATOM 0 H ARG A 21 22.058 17.354 16.926 1.00 20.00 H new ATOM 0 HA ARG A 21 21.037 18.164 19.419 1.00 20.00 H new ATOM 0 HB2 ARG A 21 19.124 16.808 18.817 1.00 20.00 H new ATOM 0 HB3 ARG A 21 19.692 17.646 17.386 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.854 15.568 16.630 1.00 20.00 H new ATOM 0 HG3 ARG A 21 20.287 14.730 18.061 1.00 20.00 H new ATOM 0 HD2 ARG A 21 17.980 14.888 17.375 1.00 20.00 H new ATOM 0 HD3 ARG A 21 18.340 16.098 16.159 1.00 20.00 H new ATOM 0 HE ARG A 21 19.267 14.438 14.735 1.00 20.00 H new ATOM 0 HH11 ARG A 21 18.004 12.933 17.718 1.00 20.00 H new ATOM 0 HH12 ARG A 21 18.055 11.315 17.011 1.00 20.00 H new ATOM 0 HH21 ARG A 21 19.345 12.360 13.918 1.00 20.00 H new ATOM 0 HH22 ARG A 21 18.800 10.997 14.901 1.00 20.00 H new ATOM 298 N LEU A 22 20.860 16.031 20.920 1.00 20.00 N ATOM 299 CA LEU A 22 21.134 15.112 22.020 1.00 20.00 C ATOM 300 C LEU A 22 19.880 14.323 22.423 1.00 20.00 C ATOM 301 O LEU A 22 18.759 14.653 22.034 1.00 20.00 O ATOM 302 CB LEU A 22 21.694 15.911 23.207 1.00 20.00 C ATOM 303 CG LEU A 22 22.996 16.693 22.924 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.279 17.597 24.115 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.202 15.770 22.699 1.00 20.00 C ATOM 0 H LEU A 22 20.004 16.569 21.050 1.00 20.00 H new ATOM 0 HA LEU A 22 21.872 14.379 21.696 1.00 20.00 H new ATOM 0 HB2 LEU A 22 20.932 16.616 23.541 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.876 15.223 24.033 1.00 20.00 H new ATOM 0 HG LEU A 22 22.852 17.267 22.008 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.196 18.159 23.936 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.449 18.290 24.251 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.396 16.990 25.013 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.090 16.372 22.504 1.00 20.00 H new ATOM 0 HD22 LEU A 22 24.365 15.161 23.588 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.009 15.121 21.845 1.00 20.00 H new ATOM 317 N SER A 23 20.088 13.263 23.215 1.00 20.00 N ATOM 318 CA SER A 23 19.056 12.314 23.638 1.00 20.00 C ATOM 319 C SER A 23 18.232 12.794 24.849 1.00 20.00 C ATOM 320 O SER A 23 17.220 12.176 25.178 1.00 20.00 O ATOM 321 CB SER A 23 19.757 10.983 23.938 1.00 20.00 C ATOM 322 OG SER A 23 18.831 9.940 24.145 1.00 20.00 O ATOM 0 H SER A 23 21.009 13.037 23.590 1.00 20.00 H new ATOM 0 HA SER A 23 18.328 12.207 22.834 1.00 20.00 H new ATOM 0 HB2 SER A 23 20.417 10.725 23.110 1.00 20.00 H new ATOM 0 HB3 SER A 23 20.384 11.093 24.823 1.00 20.00 H new ATOM 0 HG SER A 23 18.007 10.306 24.528 1.00 20.00 H new ATOM 328 N TYR A 24 18.650 13.889 25.500 1.00 20.00 N ATOM 329 CA TYR A 24 18.139 14.373 26.791 1.00 20.00 C ATOM 330 C TYR A 24 17.308 15.657 26.681 1.00 20.00 C ATOM 331 O TYR A 24 16.882 16.213 27.691 1.00 20.00 O ATOM 332 CB TYR A 24 19.317 14.591 27.752 1.00 20.00 C ATOM 333 CG TYR A 24 20.469 13.621 27.577 1.00 20.00 C ATOM 334 CD1 TYR A 24 20.492 12.386 28.249 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.487 13.945 26.663 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.541 11.477 28.015 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.545 13.052 26.429 1.00 20.00 C ATOM 338 CZ TYR A 24 22.571 11.806 27.102 1.00 20.00 C ATOM 339 OH TYR A 24 23.581 10.921 26.866 1.00 20.00 O ATOM 0 H TYR A 24 19.386 14.488 25.125 1.00 20.00 H new ATOM 0 HA TYR A 24 17.464 13.607 27.173 1.00 20.00 H new ATOM 0 HB2 TYR A 24 19.692 15.606 27.620 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.951 14.517 28.776 1.00 20.00 H new ATOM 0 HD1 TYR A 24 19.705 12.135 28.945 1.00 20.00 H new ATOM 0 HD2 TYR A 24 21.455 14.888 26.137 1.00 20.00 H new ATOM 0 HE1 TYR A 24 21.560 10.529 28.532 1.00 20.00 H new ATOM 0 HE2 TYR A 24 23.334 13.314 25.740 1.00 20.00 H new ATOM 0 HH TYR A 24 24.204 11.302 26.213 1.00 20.00 H new ATOM 349 N GLY A 25 17.130 16.100 25.436 1.00 20.00 N ATOM 350 CA GLY A 25 16.505 17.320 24.934 1.00 20.00 C ATOM 351 C GLY A 25 15.282 17.802 25.714 1.00 20.00 C ATOM 352 O GLY A 25 14.153 17.486 25.340 1.00 20.00 O ATOM 0 H GLY A 25 17.466 15.535 24.656 1.00 20.00 H new ATOM 0 HA2 GLY A 25 17.250 18.115 24.933 1.00 20.00 H new ATOM 0 HA3 GLY A 25 16.212 17.157 23.897 1.00 20.00 H new ATOM 356 N GLY A 26 15.518 18.601 26.764 1.00 20.00 N ATOM 357 CA GLY A 26 14.492 19.163 27.638 1.00 20.00 C ATOM 358 C GLY A 26 14.057 20.584 27.255 1.00 20.00 C ATOM 359 O GLY A 26 13.196 21.146 27.931 1.00 20.00 O ATOM 0 H GLY A 26 16.462 18.880 27.033 1.00 20.00 H new ATOM 0 HA2 GLY A 26 13.619 18.510 27.623 1.00 20.00 H new ATOM 0 HA3 GLY A 26 14.866 19.172 28.662 1.00 20.00 H new ATOM 363 N CYS A 27 14.624 21.162 26.184 1.00 20.00 N ATOM 364 CA CYS A 27 14.201 22.431 25.596 1.00 20.00 C ATOM 365 C CYS A 27 12.798 22.331 24.975 1.00 20.00 C ATOM 366 O CYS A 27 12.210 21.251 24.893 1.00 20.00 O ATOM 367 CB CYS A 27 15.236 22.853 24.551 1.00 20.00 C ATOM 368 SG CYS A 27 16.830 23.354 25.254 1.00 20.00 S ATOM 0 H CYS A 27 15.413 20.742 25.693 1.00 20.00 H new ATOM 0 HA CYS A 27 14.140 23.185 26.381 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.399 22.025 23.861 1.00 20.00 H new ATOM 0 HB3 CYS A 27 14.832 23.680 23.967 1.00 20.00 H new ATOM 373 N SER A 28 12.259 23.474 24.528 1.00 20.00 N ATOM 374 CA SER A 28 10.906 23.578 23.976 1.00 20.00 C ATOM 375 C SER A 28 10.875 23.269 22.474 1.00 20.00 C ATOM 376 O SER A 28 9.800 22.999 21.938 1.00 20.00 O ATOM 377 CB SER A 28 10.333 24.977 24.228 1.00 20.00 C ATOM 378 OG SER A 28 10.322 25.285 25.607 1.00 20.00 O ATOM 0 H SER A 28 12.759 24.363 24.541 1.00 20.00 H new ATOM 0 HA SER A 28 10.292 22.835 24.484 1.00 20.00 H new ATOM 0 HB2 SER A 28 10.927 25.718 23.692 1.00 20.00 H new ATOM 0 HB3 SER A 28 9.319 25.034 23.832 1.00 20.00 H new ATOM 0 HG SER A 28 9.953 26.183 25.739 1.00 20.00 H new ATOM 384 N THR A 29 12.042 23.282 21.810 1.00 20.00 N ATOM 385 CA THR A 29 12.214 22.957 20.399 1.00 20.00 C ATOM 386 C THR A 29 13.379 21.981 20.217 1.00 20.00 C ATOM 387 O THR A 29 13.156 20.875 19.726 1.00 20.00 O ATOM 388 CB THR A 29 12.362 24.227 19.532 1.00 20.00 C ATOM 389 OG1 THR A 29 13.466 25.026 19.906 1.00 20.00 O ATOM 390 CG2 THR A 29 11.121 25.119 19.604 1.00 20.00 C ATOM 0 H THR A 29 12.920 23.530 22.265 1.00 20.00 H new ATOM 0 HA THR A 29 11.310 22.459 20.047 1.00 20.00 H new ATOM 0 HB THR A 29 12.508 23.849 18.520 1.00 20.00 H new ATOM 0 HG1 THR A 29 13.512 25.813 19.324 1.00 20.00 H new ATOM 0 HG21 THR A 29 11.269 26.000 18.979 1.00 20.00 H new ATOM 0 HG22 THR A 29 10.253 24.564 19.248 1.00 20.00 H new ATOM 0 HG23 THR A 29 10.955 25.429 20.636 1.00 20.00 H new ATOM 398 N VAL A 30 14.602 22.383 20.599 1.00 20.00 N ATOM 399 CA VAL A 30 15.843 21.633 20.372 1.00 20.00 C ATOM 400 C VAL A 30 16.888 21.957 21.452 1.00 20.00 C ATOM 401 O VAL A 30 16.906 23.063 21.991 1.00 20.00 O ATOM 402 CB VAL A 30 16.429 21.924 18.964 1.00 20.00 C ATOM 403 CG1 VAL A 30 15.548 21.412 17.812 1.00 20.00 C ATOM 404 CG2 VAL A 30 16.743 23.408 18.724 1.00 20.00 C ATOM 0 H VAL A 30 14.757 23.265 21.088 1.00 20.00 H new ATOM 0 HA VAL A 30 15.596 20.573 20.430 1.00 20.00 H new ATOM 0 HB VAL A 30 17.364 21.365 18.962 1.00 20.00 H new ATOM 0 HG11 VAL A 30 16.020 21.651 16.859 1.00 20.00 H new ATOM 0 HG12 VAL A 30 15.429 20.332 17.897 1.00 20.00 H new ATOM 0 HG13 VAL A 30 14.570 21.890 17.862 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.149 23.536 17.721 1.00 20.00 H new ATOM 0 HG22 VAL A 30 15.829 23.994 18.824 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.474 23.748 19.457 1.00 20.00 H new ATOM 414 N CYS A 31 17.794 21.004 21.714 1.00 20.00 N ATOM 415 CA CYS A 31 18.911 21.114 22.654 1.00 20.00 C ATOM 416 C CYS A 31 20.195 20.629 21.972 1.00 20.00 C ATOM 417 O CYS A 31 20.188 19.598 21.299 1.00 20.00 O ATOM 418 CB CYS A 31 18.609 20.273 23.903 1.00 20.00 C ATOM 419 SG CYS A 31 19.959 20.196 25.114 1.00 20.00 S ATOM 0 H CYS A 31 17.764 20.095 21.253 1.00 20.00 H new ATOM 0 HA CYS A 31 19.046 22.152 22.957 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.724 20.680 24.392 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.362 19.258 23.590 1.00 20.00 H new ATOM 424 N CYS A 32 21.297 21.364 22.173 1.00 20.00 N ATOM 425 CA CYS A 32 22.611 21.057 21.623 1.00 20.00 C ATOM 426 C CYS A 32 23.712 21.268 22.672 1.00 20.00 C ATOM 427 O CYS A 32 23.548 22.021 23.633 1.00 20.00 O ATOM 428 CB CYS A 32 22.842 21.924 20.381 1.00 20.00 C ATOM 429 SG CYS A 32 22.250 21.201 18.826 1.00 20.00 S ATOM 0 H CYS A 32 21.292 22.212 22.740 1.00 20.00 H new ATOM 0 HA CYS A 32 22.650 20.006 21.335 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.349 22.885 20.529 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.909 22.124 20.289 1.00 20.00 H new ATOM 434 N ASP A 33 24.843 20.579 22.472 1.00 20.00 N ATOM 435 CA ASP A 33 25.941 20.490 23.436 1.00 20.00 C ATOM 436 C ASP A 33 26.783 21.774 23.491 1.00 20.00 C ATOM 437 O ASP A 33 27.334 22.199 22.477 1.00 20.00 O ATOM 438 CB ASP A 33 26.808 19.270 23.089 1.00 20.00 C ATOM 439 CG ASP A 33 28.137 19.247 23.846 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.193 19.315 23.179 1.00 20.00 O ATOM 441 OD2 ASP A 33 28.085 19.158 25.090 1.00 20.00 O ATOM 0 H ASP A 33 25.021 20.057 21.614 1.00 20.00 H new ATOM 0 HA ASP A 33 25.516 20.370 24.432 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.252 18.360 23.314 1.00 20.00 H new ATOM 0 HB3 ASP A 33 27.006 19.265 22.017 1.00 20.00 H new ATOM 446 N LEU A 34 26.940 22.331 24.704 1.00 20.00 N ATOM 447 CA LEU A 34 27.882 23.402 25.041 1.00 20.00 C ATOM 448 C LEU A 34 28.929 22.980 26.085 1.00 20.00 C ATOM 449 O LEU A 34 29.691 23.830 26.543 1.00 20.00 O ATOM 450 CB LEU A 34 27.115 24.646 25.517 1.00 20.00 C ATOM 451 CG LEU A 34 26.235 25.310 24.451 1.00 20.00 C ATOM 452 CD1 LEU A 34 25.617 26.576 25.056 1.00 20.00 C ATOM 453 CD2 LEU A 34 27.022 25.706 23.193 1.00 20.00 C ATOM 0 H LEU A 34 26.388 22.031 25.508 1.00 20.00 H new ATOM 0 HA LEU A 34 28.435 23.637 24.131 1.00 20.00 H new ATOM 0 HB2 LEU A 34 26.487 24.366 26.363 1.00 20.00 H new ATOM 0 HB3 LEU A 34 27.833 25.380 25.883 1.00 20.00 H new ATOM 0 HG LEU A 34 25.476 24.587 24.150 1.00 20.00 H new ATOM 0 HD11 LEU A 34 24.986 27.064 24.313 1.00 20.00 H new ATOM 0 HD12 LEU A 34 25.014 26.308 25.924 1.00 20.00 H new ATOM 0 HD13 LEU A 34 26.411 27.258 25.362 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.348 26.171 22.474 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.808 26.411 23.463 1.00 20.00 H new ATOM 0 HD23 LEU A 34 27.469 24.817 22.749 1.00 20.00 H new