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 -20:sc= 0.0762 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 17.867 19.020 29.704 1.00 20.00 N ATOM 33 CA CYS A 3 18.961 19.521 28.874 1.00 20.00 C ATOM 34 C CYS A 3 19.742 20.617 29.615 1.00 20.00 C ATOM 35 O CYS A 3 20.964 20.531 29.718 1.00 20.00 O ATOM 36 CB CYS A 3 18.446 20.012 27.507 1.00 20.00 C ATOM 37 SG CYS A 3 19.213 19.152 26.102 1.00 20.00 S ATOM 0 HA CYS A 3 19.647 18.697 28.679 1.00 20.00 H new ATOM 0 HB2 CYS A 3 17.366 19.875 27.463 1.00 20.00 H new ATOM 0 HB3 CYS A 3 18.636 21.082 27.417 1.00 20.00 H new ATOM 42 N VAL A 4 19.037 21.620 30.157 1.00 20.00 N ATOM 43 CA VAL A 4 19.621 22.743 30.897 1.00 20.00 C ATOM 44 C VAL A 4 20.194 22.293 32.250 1.00 20.00 C ATOM 45 O VAL A 4 21.203 22.846 32.685 1.00 20.00 O ATOM 46 CB VAL A 4 18.559 23.851 31.067 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.063 25.043 31.895 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.108 24.382 29.695 1.00 20.00 C ATOM 0 H VAL A 4 18.021 21.672 30.090 1.00 20.00 H new ATOM 0 HA VAL A 4 20.459 23.144 30.326 1.00 20.00 H new ATOM 0 HB VAL A 4 17.728 23.387 31.599 1.00 20.00 H new ATOM 0 HG11 VAL A 4 18.272 25.788 31.979 1.00 20.00 H new ATOM 0 HG12 VAL A 4 19.346 24.701 32.890 1.00 20.00 H new ATOM 0 HG13 VAL A 4 19.929 25.487 31.404 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.360 25.162 29.835 1.00 20.00 H new ATOM 0 HG22 VAL A 4 18.966 24.794 29.164 1.00 20.00 H new ATOM 0 HG23 VAL A 4 17.678 23.567 29.113 1.00 20.00 H new ATOM 58 N SER A 5 19.591 21.276 32.888 1.00 20.00 N ATOM 59 CA SER A 5 20.091 20.654 34.117 1.00 20.00 C ATOM 60 C SER A 5 21.447 19.967 33.891 1.00 20.00 C ATOM 61 O SER A 5 22.337 20.089 34.735 1.00 20.00 O ATOM 62 CB SER A 5 19.049 19.655 34.629 1.00 20.00 C ATOM 63 OG SER A 5 19.467 19.078 35.849 1.00 20.00 O ATOM 0 H SER A 5 18.723 20.857 32.553 1.00 20.00 H new ATOM 0 HA SER A 5 20.251 21.430 34.866 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.093 20.159 34.768 1.00 20.00 H new ATOM 0 HB3 SER A 5 18.892 18.873 33.886 1.00 20.00 H new ATOM 0 HG SER A 5 18.788 18.444 36.161 1.00 20.00 H new ATOM 69 N LYS A 6 21.619 19.297 32.737 1.00 20.00 N ATOM 70 CA LYS A 6 22.898 18.750 32.272 1.00 20.00 C ATOM 71 C LYS A 6 23.887 19.834 31.795 1.00 20.00 C ATOM 72 O LYS A 6 25.045 19.511 31.523 1.00 20.00 O ATOM 73 CB LYS A 6 22.627 17.733 31.151 1.00 20.00 C ATOM 74 CG LYS A 6 22.171 16.366 31.672 1.00 20.00 C ATOM 75 CD LYS A 6 23.353 15.541 32.212 1.00 20.00 C ATOM 76 CE LYS A 6 22.870 14.193 32.735 1.00 20.00 C ATOM 77 NZ LYS A 6 23.986 13.387 33.256 1.00 20.00 N ATOM 0 H LYS A 6 20.851 19.119 32.089 1.00 20.00 H new ATOM 0 HA LYS A 6 23.377 18.263 33.121 1.00 20.00 H new ATOM 0 HB2 LYS A 6 21.864 18.133 30.483 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.533 17.605 30.559 1.00 20.00 H new ATOM 0 HG2 LYS A 6 21.433 16.505 32.462 1.00 20.00 H new ATOM 0 HG3 LYS A 6 21.679 15.816 30.870 1.00 20.00 H new ATOM 0 HD2 LYS A 6 24.088 15.389 31.422 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.852 16.090 33.011 1.00 20.00 H new ATOM 0 HE2 LYS A 6 22.134 14.350 33.523 1.00 20.00 H new ATOM 0 HE3 LYS A 6 22.369 13.649 31.934 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 23.624 12.476 33.604 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 24.676 13.218 32.497 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 24.448 13.897 34.036 1.00 20.00 H new ATOM 91 N GLY A 7 23.466 21.108 31.730 1.00 20.00 N ATOM 92 CA GLY A 7 24.308 22.262 31.419 1.00 20.00 C ATOM 93 C GLY A 7 24.329 22.657 29.937 1.00 20.00 C ATOM 94 O GLY A 7 25.088 23.555 29.570 1.00 20.00 O ATOM 0 H GLY A 7 22.494 21.366 31.900 1.00 20.00 H new ATOM 0 HA2 GLY A 7 23.963 23.115 32.004 1.00 20.00 H new ATOM 0 HA3 GLY A 7 25.328 22.048 31.739 1.00 20.00 H new ATOM 98 N PHE A 8 23.532 21.991 29.089 1.00 20.00 N ATOM 99 CA PHE A 8 23.436 22.262 27.654 1.00 20.00 C ATOM 100 C PHE A 8 22.587 23.510 27.357 1.00 20.00 C ATOM 101 O PHE A 8 21.941 24.071 28.243 1.00 20.00 O ATOM 102 CB PHE A 8 22.869 21.021 26.943 1.00 20.00 C ATOM 103 CG PHE A 8 23.679 19.755 27.169 1.00 20.00 C ATOM 104 CD1 PHE A 8 25.024 19.703 26.754 1.00 20.00 C ATOM 105 CD2 PHE A 8 23.095 18.617 27.760 1.00 20.00 C ATOM 106 CE1 PHE A 8 25.774 18.524 26.910 1.00 20.00 C ATOM 107 CE2 PHE A 8 23.843 17.436 27.909 1.00 20.00 C ATOM 108 CZ PHE A 8 25.181 17.388 27.488 1.00 20.00 C ATOM 0 H PHE A 8 22.923 21.231 29.393 1.00 20.00 H new ATOM 0 HA PHE A 8 24.435 22.473 27.274 1.00 20.00 H new ATOM 0 HB2 PHE A 8 21.848 20.853 27.286 1.00 20.00 H new ATOM 0 HB3 PHE A 8 22.817 21.220 25.873 1.00 20.00 H new ATOM 0 HD1 PHE A 8 25.483 20.575 26.313 1.00 20.00 H new ATOM 0 HD2 PHE A 8 22.070 18.652 28.099 1.00 20.00 H new ATOM 0 HE1 PHE A 8 26.804 18.491 26.586 1.00 20.00 H new ATOM 0 HE2 PHE A 8 23.386 16.562 28.349 1.00 20.00 H new ATOM 0 HZ PHE A 8 25.754 16.480 27.608 1.00 20.00 H new ATOM 118 N GLY A 9 22.597 23.936 26.087 1.00 20.00 N ATOM 119 CA GLY A 9 21.922 25.134 25.594 1.00 20.00 C ATOM 120 C GLY A 9 20.566 24.838 24.950 1.00 20.00 C ATOM 121 O GLY A 9 20.161 23.685 24.811 1.00 20.00 O ATOM 0 H GLY A 9 23.095 23.434 25.351 1.00 20.00 H new ATOM 0 HA2 GLY A 9 21.780 25.830 26.421 1.00 20.00 H new ATOM 0 HA3 GLY A 9 22.563 25.631 24.865 1.00 20.00 H new ATOM 125 N CYS A 10 19.888 25.910 24.524 1.00 20.00 N ATOM 126 CA CYS A 10 18.631 25.887 23.781 1.00 20.00 C ATOM 127 C CYS A 10 18.771 26.867 22.610 1.00 20.00 C ATOM 128 O CYS A 10 18.159 27.936 22.594 1.00 20.00 O ATOM 129 CB CYS A 10 17.439 26.222 24.696 1.00 20.00 C ATOM 130 SG CYS A 10 17.039 25.043 26.024 1.00 20.00 S ATOM 0 H CYS A 10 20.219 26.859 24.698 1.00 20.00 H new ATOM 0 HA CYS A 10 18.428 24.889 23.393 1.00 20.00 H new ATOM 0 HB2 CYS A 10 17.630 27.192 25.154 1.00 20.00 H new ATOM 0 HB3 CYS A 10 16.555 26.334 24.069 1.00 20.00 H new ATOM 135 N LEU A 11 19.624 26.494 21.646 1.00 20.00 N ATOM 136 CA LEU A 11 19.969 27.271 20.457 1.00 20.00 C ATOM 137 C LEU A 11 18.733 27.480 19.558 1.00 20.00 C ATOM 138 O LEU A 11 17.769 26.716 19.652 1.00 20.00 O ATOM 139 CB LEU A 11 21.078 26.521 19.690 1.00 20.00 C ATOM 140 CG LEU A 11 22.510 26.777 20.194 1.00 20.00 C ATOM 141 CD1 LEU A 11 22.780 26.305 21.632 1.00 20.00 C ATOM 142 CD2 LEU A 11 23.519 26.129 19.242 1.00 20.00 C ATOM 0 H LEU A 11 20.113 25.599 21.680 1.00 20.00 H new ATOM 0 HA LEU A 11 20.325 28.257 20.755 1.00 20.00 H new ATOM 0 HB2 LEU A 11 20.876 25.451 19.745 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.024 26.802 18.638 1.00 20.00 H new ATOM 0 HG LEU A 11 22.625 27.861 20.211 1.00 20.00 H new ATOM 0 HD11 LEU A 11 23.813 26.527 21.900 1.00 20.00 H new ATOM 0 HD12 LEU A 11 22.108 26.823 22.317 1.00 20.00 H new ATOM 0 HD13 LEU A 11 22.610 25.230 21.700 1.00 20.00 H new ATOM 0 HD21 LEU A 11 24.531 26.313 19.604 1.00 20.00 H new ATOM 0 HD22 LEU A 11 23.340 25.055 19.198 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.406 26.557 18.246 1.00 20.00 H new ATOM 154 N PRO A 12 18.750 28.488 18.661 1.00 20.00 N ATOM 155 CA PRO A 12 17.680 28.704 17.693 1.00 20.00 C ATOM 156 C PRO A 12 17.728 27.652 16.576 1.00 20.00 C ATOM 157 O PRO A 12 18.722 26.944 16.408 1.00 20.00 O ATOM 158 CB PRO A 12 17.916 30.119 17.153 1.00 20.00 C ATOM 159 CG PRO A 12 19.434 30.253 17.210 1.00 20.00 C ATOM 160 CD PRO A 12 19.805 29.477 18.476 1.00 20.00 C ATOM 0 HA PRO A 12 16.691 28.607 18.141 1.00 20.00 H new ATOM 0 HB2 PRO A 12 17.538 30.233 16.137 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.420 30.873 17.764 1.00 20.00 H new ATOM 0 HG2 PRO A 12 19.909 29.831 16.325 1.00 20.00 H new ATOM 0 HG3 PRO A 12 19.744 31.296 17.271 1.00 20.00 H new ATOM 0 HD2 PRO A 12 20.777 28.996 18.369 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.872 30.142 19.337 1.00 20.00 H new ATOM 168 N GLN A 13 16.637 27.575 15.805 1.00 20.00 N ATOM 169 CA GLN A 13 16.432 26.594 14.747 1.00 20.00 C ATOM 170 C GLN A 13 17.385 26.796 13.553 1.00 20.00 C ATOM 171 O GLN A 13 17.613 25.848 12.803 1.00 20.00 O ATOM 172 CB GLN A 13 14.952 26.650 14.303 1.00 20.00 C ATOM 173 CG GLN A 13 13.985 26.262 15.439 1.00 20.00 C ATOM 174 CD GLN A 13 12.514 26.438 15.049 1.00 20.00 C ATOM 175 OE1 GLN A 13 11.959 27.520 15.223 1.00 20.00 O ATOM 176 NE2 GLN A 13 11.886 25.389 14.519 1.00 20.00 N ATOM 0 H GLN A 13 15.851 28.217 15.908 1.00 20.00 H new ATOM 0 HA GLN A 13 16.665 25.605 15.142 1.00 20.00 H new ATOM 0 HB2 GLN A 13 14.717 27.656 13.957 1.00 20.00 H new ATOM 0 HB3 GLN A 13 14.803 25.979 13.457 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.160 25.224 15.721 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.199 26.871 16.317 1.00 20.00 H new ATOM 0 HE21 GLN A 13 12.384 24.508 14.391 1.00 20.00 H new ATOM 0 HE22 GLN A 13 10.908 25.467 14.241 1.00 20.00 H new ATOM 185 N SER A 14 17.973 27.995 13.399 1.00 20.00 N ATOM 186 CA SER A 14 18.950 28.323 12.361 1.00 20.00 C ATOM 187 C SER A 14 20.387 27.911 12.733 1.00 20.00 C ATOM 188 O SER A 14 21.229 27.820 11.840 1.00 20.00 O ATOM 189 CB SER A 14 18.897 29.833 12.076 1.00 20.00 C ATOM 190 OG SER A 14 19.702 30.174 10.963 1.00 20.00 O ATOM 0 H SER A 14 17.771 28.782 14.015 1.00 20.00 H new ATOM 0 HA SER A 14 18.682 27.753 11.471 1.00 20.00 H new ATOM 0 HB2 SER A 14 17.866 30.134 11.888 1.00 20.00 H new ATOM 0 HB3 SER A 14 19.235 30.383 12.954 1.00 20.00 H new ATOM 0 HG SER A 14 20.355 29.461 10.801 1.00 20.00 H new ATOM 196 N ASP A 15 20.685 27.640 14.014 1.00 20.00 N ATOM 197 CA ASP A 15 22.029 27.358 14.530 1.00 20.00 C ATOM 198 C ASP A 15 22.119 26.023 15.282 1.00 20.00 C ATOM 199 O ASP A 15 23.185 25.701 15.803 1.00 20.00 O ATOM 200 CB ASP A 15 22.529 28.531 15.389 1.00 20.00 C ATOM 201 CG ASP A 15 22.650 29.832 14.599 1.00 20.00 C ATOM 202 OD1 ASP A 15 23.463 29.842 13.645 1.00 20.00 O ATOM 203 OD2 ASP A 15 21.912 30.783 14.941 1.00 20.00 O ATOM 0 H ASP A 15 19.971 27.611 14.741 1.00 20.00 H new ATOM 0 HA ASP A 15 22.688 27.252 13.668 1.00 20.00 H new ATOM 0 HB2 ASP A 15 21.846 28.681 16.225 1.00 20.00 H new ATOM 0 HB3 ASP A 15 23.500 28.277 15.813 1.00 20.00 H new ATOM 208 N CYS A 16 21.043 25.223 15.297 1.00 20.00 N ATOM 209 CA CYS A 16 21.002 23.921 15.951 1.00 20.00 C ATOM 210 C CYS A 16 20.689 22.817 14.929 1.00 20.00 C ATOM 211 O CYS A 16 19.549 22.355 14.856 1.00 20.00 O ATOM 212 CB CYS A 16 20.014 23.974 17.123 1.00 20.00 C ATOM 213 SG CYS A 16 19.956 22.489 18.171 1.00 20.00 S ATOM 0 H CYS A 16 20.164 25.474 14.844 1.00 20.00 H new ATOM 0 HA CYS A 16 21.978 23.672 16.367 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.267 24.829 17.750 1.00 20.00 H new ATOM 0 HB3 CYS A 16 19.016 24.155 16.725 1.00 20.00 H new ATOM 218 N PRO A 17 21.686 22.388 14.125 1.00 20.00 N ATOM 219 CA PRO A 17 21.531 21.309 13.153 1.00 20.00 C ATOM 220 C PRO A 17 21.466 19.932 13.837 1.00 20.00 C ATOM 221 O PRO A 17 21.708 19.794 15.043 1.00 20.00 O ATOM 222 CB PRO A 17 22.757 21.426 12.230 1.00 20.00 C ATOM 223 CG PRO A 17 23.834 21.980 13.159 1.00 20.00 C ATOM 224 CD PRO A 17 23.038 22.937 14.048 1.00 20.00 C ATOM 0 HA PRO A 17 20.596 21.396 12.599 1.00 20.00 H new ATOM 0 HB2 PRO A 17 23.042 20.460 11.813 1.00 20.00 H new ATOM 0 HB3 PRO A 17 22.567 22.093 11.389 1.00 20.00 H new ATOM 0 HG2 PRO A 17 24.315 21.192 13.739 1.00 20.00 H new ATOM 0 HG3 PRO A 17 24.620 22.496 12.608 1.00 20.00 H new ATOM 0 HD2 PRO A 17 23.485 23.011 15.039 1.00 20.00 H new ATOM 0 HD3 PRO A 17 23.027 23.942 13.627 1.00 20.00 H new ATOM 232 N GLN A 18 21.170 18.901 13.025 1.00 20.00 N ATOM 233 CA GLN A 18 21.088 17.502 13.455 1.00 20.00 C ATOM 234 C GLN A 18 22.440 16.928 13.929 1.00 20.00 C ATOM 235 O GLN A 18 22.467 15.865 14.555 1.00 20.00 O ATOM 236 CB GLN A 18 20.526 16.642 12.306 1.00 20.00 C ATOM 237 CG GLN A 18 19.092 17.035 11.929 1.00 20.00 C ATOM 238 CD GLN A 18 18.537 16.155 10.810 1.00 20.00 C ATOM 239 OE1 GLN A 18 17.683 15.305 11.052 1.00 20.00 O ATOM 240 NE2 GLN A 18 19.009 16.347 9.578 1.00 20.00 N ATOM 0 H GLN A 18 20.978 19.025 12.031 1.00 20.00 H new ATOM 0 HA GLN A 18 20.420 17.473 14.316 1.00 20.00 H new ATOM 0 HB2 GLN A 18 21.169 16.743 11.432 1.00 20.00 H new ATOM 0 HB3 GLN A 18 20.547 15.592 12.598 1.00 20.00 H new ATOM 0 HG2 GLN A 18 18.451 16.954 12.807 1.00 20.00 H new ATOM 0 HG3 GLN A 18 19.072 18.078 11.614 1.00 20.00 H new ATOM 0 HE21 GLN A 18 19.718 17.061 9.409 1.00 20.00 H new ATOM 0 HE22 GLN A 18 18.661 15.780 8.805 1.00 20.00 H new ATOM 249 N GLU A 19 23.551 17.629 13.649 1.00 20.00 N ATOM 250 CA GLU A 19 24.904 17.268 14.079 1.00 20.00 C ATOM 251 C GLU A 19 25.232 17.808 15.481 1.00 20.00 C ATOM 252 O GLU A 19 25.985 17.168 16.217 1.00 20.00 O ATOM 253 CB GLU A 19 25.922 17.819 13.060 1.00 20.00 C ATOM 254 CG GLU A 19 25.777 17.159 11.678 1.00 20.00 C ATOM 255 CD GLU A 19 26.777 17.730 10.672 1.00 20.00 C ATOM 256 OE1 GLU A 19 26.415 18.714 9.988 1.00 20.00 O ATOM 257 OE2 GLU A 19 27.900 17.184 10.593 1.00 20.00 O ATOM 0 H GLU A 19 23.527 18.488 13.100 1.00 20.00 H new ATOM 0 HA GLU A 19 24.961 16.181 14.128 1.00 20.00 H new ATOM 0 HB2 GLU A 19 25.788 18.896 12.962 1.00 20.00 H new ATOM 0 HB3 GLU A 19 26.933 17.656 13.434 1.00 20.00 H new ATOM 0 HG2 GLU A 19 25.928 16.083 11.771 1.00 20.00 H new ATOM 0 HG3 GLU A 19 24.763 17.308 11.308 1.00 20.00 H new ATOM 264 N ALA A 20 24.681 18.976 15.848 1.00 20.00 N ATOM 265 CA ALA A 20 24.917 19.630 17.135 1.00 20.00 C ATOM 266 C ALA A 20 23.872 19.273 18.203 1.00 20.00 C ATOM 267 O ALA A 20 24.139 19.470 19.390 1.00 20.00 O ATOM 268 CB ALA A 20 24.948 21.142 16.924 1.00 20.00 C ATOM 0 H ALA A 20 24.047 19.498 15.243 1.00 20.00 H new ATOM 0 HA ALA A 20 25.874 19.268 17.511 1.00 20.00 H new ATOM 0 HB1 ALA A 20 25.123 21.639 17.878 1.00 20.00 H new ATOM 0 HB2 ALA A 20 25.749 21.396 16.230 1.00 20.00 H new ATOM 0 HB3 ALA A 20 23.994 21.472 16.513 1.00 20.00 H new ATOM 274 N ARG A 21 22.698 18.752 17.806 1.00 20.00 N ATOM 275 CA ARG A 21 21.677 18.317 18.758 1.00 20.00 C ATOM 276 C ARG A 21 22.132 17.056 19.497 1.00 20.00 C ATOM 277 O ARG A 21 22.931 16.275 18.977 1.00 20.00 O ATOM 278 CB ARG A 21 20.318 18.113 18.064 1.00 20.00 C ATOM 279 CG ARG A 21 20.271 16.865 17.181 1.00 20.00 C ATOM 280 CD ARG A 21 18.901 16.700 16.525 1.00 20.00 C ATOM 281 NE ARG A 21 18.940 15.587 15.573 1.00 20.00 N ATOM 282 CZ ARG A 21 17.893 15.013 14.969 1.00 20.00 C ATOM 283 NH1 ARG A 21 16.640 15.413 15.199 1.00 20.00 N ATOM 284 NH2 ARG A 21 18.110 14.018 14.110 1.00 20.00 N ATOM 0 H ARG A 21 22.438 18.624 16.828 1.00 20.00 H new ATOM 0 HA ARG A 21 21.542 19.105 19.499 1.00 20.00 H new ATOM 0 HB2 ARG A 21 19.538 18.043 18.822 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.094 18.989 17.455 1.00 20.00 H new ATOM 0 HG2 ARG A 21 21.039 16.933 16.411 1.00 20.00 H new ATOM 0 HG3 ARG A 21 20.498 15.984 17.781 1.00 20.00 H new ATOM 0 HD2 ARG A 21 18.143 16.514 17.286 1.00 20.00 H new ATOM 0 HD3 ARG A 21 18.619 17.620 16.012 1.00 20.00 H new ATOM 0 HE ARG A 21 19.861 15.211 15.347 1.00 20.00 H new ATOM 0 HH11 ARG A 21 16.460 16.177 15.851 1.00 20.00 H new ATOM 0 HH12 ARG A 21 15.863 14.955 14.723 1.00 20.00 H new ATOM 0 HH21 ARG A 21 19.062 13.705 13.922 1.00 20.00 H new ATOM 0 HH22 ARG A 21 17.324 13.569 13.641 1.00 20.00 H new ATOM 298 N LEU A 22 21.582 16.842 20.694 1.00 20.00 N ATOM 299 CA LEU A 22 21.779 15.628 21.478 1.00 20.00 C ATOM 300 C LEU A 22 20.716 14.583 21.113 1.00 20.00 C ATOM 301 O LEU A 22 19.819 14.840 20.306 1.00 20.00 O ATOM 302 CB LEU A 22 21.730 16.014 22.967 1.00 20.00 C ATOM 303 CG LEU A 22 22.982 16.809 23.395 1.00 20.00 C ATOM 304 CD1 LEU A 22 22.629 17.680 24.591 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.143 15.875 23.752 1.00 20.00 C ATOM 0 H LEU A 22 20.976 17.523 21.152 1.00 20.00 H new ATOM 0 HA LEU A 22 22.747 15.175 21.262 1.00 20.00 H new ATOM 0 HB2 LEU A 22 20.838 16.610 23.159 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.647 15.112 23.574 1.00 20.00 H new ATOM 0 HG LEU A 22 23.303 17.431 22.559 1.00 20.00 H new ATOM 0 HD11 LEU A 22 23.508 18.246 24.901 1.00 20.00 H new ATOM 0 HD12 LEU A 22 21.831 18.370 24.316 1.00 20.00 H new ATOM 0 HD13 LEU A 22 22.295 17.049 25.415 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.008 16.467 24.049 1.00 20.00 H new ATOM 0 HD22 LEU A 22 23.848 15.226 24.576 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.400 15.266 22.885 1.00 20.00 H new ATOM 317 N SER A 23 20.813 13.396 21.724 1.00 20.00 N ATOM 318 CA SER A 23 19.789 12.355 21.626 1.00 20.00 C ATOM 319 C SER A 23 18.492 12.757 22.353 1.00 20.00 C ATOM 320 O SER A 23 17.423 12.234 22.042 1.00 20.00 O ATOM 321 CB SER A 23 20.350 11.057 22.221 1.00 20.00 C ATOM 322 OG SER A 23 19.460 9.983 22.003 1.00 20.00 O ATOM 0 H SER A 23 21.610 13.132 22.303 1.00 20.00 H new ATOM 0 HA SER A 23 19.536 12.212 20.575 1.00 20.00 H new ATOM 0 HB2 SER A 23 21.317 10.832 21.770 1.00 20.00 H new ATOM 0 HB3 SER A 23 20.519 11.184 23.290 1.00 20.00 H new ATOM 0 HG SER A 23 19.835 9.164 22.388 1.00 20.00 H new ATOM 328 N TYR A 24 18.591 13.695 23.306 1.00 20.00 N ATOM 329 CA TYR A 24 17.558 14.061 24.267 1.00 20.00 C ATOM 330 C TYR A 24 17.474 15.583 24.457 1.00 20.00 C ATOM 331 O TYR A 24 18.328 16.333 23.981 1.00 20.00 O ATOM 332 CB TYR A 24 17.850 13.321 25.587 1.00 20.00 C ATOM 333 CG TYR A 24 19.305 13.300 26.045 1.00 20.00 C ATOM 334 CD1 TYR A 24 19.952 12.057 26.241 1.00 20.00 C ATOM 335 CD2 TYR A 24 20.014 14.494 26.283 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.287 12.007 26.669 1.00 20.00 C ATOM 337 CE2 TYR A 24 21.354 14.450 26.717 1.00 20.00 C ATOM 338 CZ TYR A 24 21.994 13.212 26.907 1.00 20.00 C ATOM 339 OH TYR A 24 23.289 13.181 27.328 1.00 20.00 O ATOM 0 H TYR A 24 19.442 14.244 23.428 1.00 20.00 H new ATOM 0 HA TYR A 24 16.579 13.760 23.895 1.00 20.00 H new ATOM 0 HB2 TYR A 24 17.250 13.778 26.375 1.00 20.00 H new ATOM 0 HB3 TYR A 24 17.509 12.291 25.484 1.00 20.00 H new ATOM 0 HD1 TYR A 24 19.413 11.139 26.060 1.00 20.00 H new ATOM 0 HD2 TYR A 24 19.529 15.447 26.132 1.00 20.00 H new ATOM 0 HE1 TYR A 24 21.774 11.054 26.817 1.00 20.00 H new ATOM 0 HE2 TYR A 24 21.890 15.368 26.904 1.00 20.00 H new ATOM 0 HH TYR A 24 23.619 14.097 27.440 1.00 20.00 H new ATOM 349 N GLY A 25 16.440 16.030 25.182 1.00 20.00 N ATOM 350 CA GLY A 25 16.239 17.426 25.550 1.00 20.00 C ATOM 351 C GLY A 25 14.784 17.746 25.887 1.00 20.00 C ATOM 352 O GLY A 25 13.901 16.893 25.794 1.00 20.00 O ATOM 0 H GLY A 25 15.708 15.413 25.533 1.00 20.00 H new ATOM 0 HA2 GLY A 25 16.867 17.665 26.408 1.00 20.00 H new ATOM 0 HA3 GLY A 25 16.566 18.064 24.729 1.00 20.00 H new ATOM 356 N GLY A 26 14.554 19.002 26.285 1.00 20.00 N ATOM 357 CA GLY A 26 13.261 19.521 26.718 1.00 20.00 C ATOM 358 C GLY A 26 13.122 21.037 26.535 1.00 20.00 C ATOM 359 O GLY A 26 12.296 21.645 27.216 1.00 20.00 O ATOM 0 H GLY A 26 15.291 19.706 26.314 1.00 20.00 H new ATOM 0 HA2 GLY A 26 12.471 19.021 26.158 1.00 20.00 H new ATOM 0 HA3 GLY A 26 13.112 19.274 27.769 1.00 20.00 H new ATOM 363 N CYS A 27 13.925 21.645 25.646 1.00 20.00 N ATOM 364 CA CYS A 27 13.868 23.062 25.283 1.00 20.00 C ATOM 365 C CYS A 27 12.531 23.440 24.618 1.00 20.00 C ATOM 366 O CYS A 27 11.669 22.591 24.386 1.00 20.00 O ATOM 367 CB CYS A 27 15.045 23.371 24.354 1.00 20.00 C ATOM 368 SG CYS A 27 16.701 23.260 25.090 1.00 20.00 S ATOM 0 H CYS A 27 14.657 21.141 25.145 1.00 20.00 H new ATOM 0 HA CYS A 27 13.937 23.660 26.191 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.001 22.687 23.506 1.00 20.00 H new ATOM 0 HB3 CYS A 27 14.913 24.378 23.958 1.00 20.00 H new ATOM 373 N SER A 28 12.363 24.733 24.310 1.00 20.00 N ATOM 374 CA SER A 28 11.142 25.302 23.751 1.00 20.00 C ATOM 375 C SER A 28 10.911 24.830 22.314 1.00 20.00 C ATOM 376 O SER A 28 9.756 24.697 21.906 1.00 20.00 O ATOM 377 CB SER A 28 11.234 26.831 23.809 1.00 20.00 C ATOM 378 OG SER A 28 10.011 27.424 23.432 1.00 20.00 O ATOM 0 H SER A 28 13.097 25.427 24.449 1.00 20.00 H new ATOM 0 HA SER A 28 10.291 24.961 24.341 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.499 27.145 24.819 1.00 20.00 H new ATOM 0 HB3 SER A 28 12.029 27.177 23.148 1.00 20.00 H new ATOM 0 HG SER A 28 10.093 28.400 23.478 1.00 20.00 H new ATOM 384 N THR A 29 11.991 24.538 21.569 1.00 20.00 N ATOM 385 CA THR A 29 11.900 23.961 20.233 1.00 20.00 C ATOM 386 C THR A 29 13.011 22.948 19.929 1.00 20.00 C ATOM 387 O THR A 29 12.701 21.910 19.345 1.00 20.00 O ATOM 388 CB THR A 29 11.762 25.067 19.161 1.00 20.00 C ATOM 389 OG1 THR A 29 11.717 24.492 17.872 1.00 20.00 O ATOM 390 CG2 THR A 29 12.858 26.139 19.179 1.00 20.00 C ATOM 0 H THR A 29 12.948 24.698 21.884 1.00 20.00 H new ATOM 0 HA THR A 29 10.985 23.370 20.200 1.00 20.00 H new ATOM 0 HB THR A 29 10.832 25.577 19.411 1.00 20.00 H new ATOM 0 HG1 THR A 29 11.470 25.177 17.217 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.669 26.866 18.389 1.00 20.00 H new ATOM 0 HG22 THR A 29 12.857 26.644 20.145 1.00 20.00 H new ATOM 0 HG23 THR A 29 13.828 25.670 19.015 1.00 20.00 H new ATOM 398 N VAL A 30 14.271 23.207 20.324 1.00 20.00 N ATOM 399 CA VAL A 30 15.421 22.326 20.073 1.00 20.00 C ATOM 400 C VAL A 30 16.492 22.554 21.150 1.00 20.00 C ATOM 401 O VAL A 30 16.637 23.657 21.680 1.00 20.00 O ATOM 402 CB VAL A 30 16.047 22.539 18.662 1.00 20.00 C ATOM 403 CG1 VAL A 30 15.107 22.163 17.511 1.00 20.00 C ATOM 404 CG2 VAL A 30 16.569 23.963 18.422 1.00 20.00 C ATOM 0 H VAL A 30 14.521 24.053 20.837 1.00 20.00 H new ATOM 0 HA VAL A 30 15.054 21.301 20.112 1.00 20.00 H new ATOM 0 HB VAL A 30 16.895 21.854 18.664 1.00 20.00 H new ATOM 0 HG11 VAL A 30 15.609 22.337 16.559 1.00 20.00 H new ATOM 0 HG12 VAL A 30 14.836 21.110 17.591 1.00 20.00 H new ATOM 0 HG13 VAL A 30 14.206 22.774 17.563 1.00 20.00 H new ATOM 0 HG21 VAL A 30 16.989 24.032 17.419 1.00 20.00 H new ATOM 0 HG22 VAL A 30 15.748 24.673 18.521 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.341 24.196 19.156 1.00 20.00 H new ATOM 414 N CYS A 31 17.280 21.510 21.428 1.00 20.00 N ATOM 415 CA CYS A 31 18.426 21.531 22.330 1.00 20.00 C ATOM 416 C CYS A 31 19.688 21.174 21.548 1.00 20.00 C ATOM 417 O CYS A 31 19.697 20.207 20.787 1.00 20.00 O ATOM 418 CB CYS A 31 18.214 20.548 23.491 1.00 20.00 C ATOM 419 SG CYS A 31 19.579 20.584 24.697 1.00 20.00 S ATOM 0 H CYS A 31 17.127 20.592 21.011 1.00 20.00 H new ATOM 0 HA CYS A 31 18.535 22.530 22.752 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.279 20.787 23.998 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.112 19.538 23.093 1.00 20.00 H new ATOM 424 N CYS A 32 20.761 21.938 21.781 1.00 20.00 N ATOM 425 CA CYS A 32 22.090 21.693 21.247 1.00 20.00 C ATOM 426 C CYS A 32 23.130 21.795 22.363 1.00 20.00 C ATOM 427 O CYS A 32 22.970 22.564 23.315 1.00 20.00 O ATOM 428 CB CYS A 32 22.381 22.675 20.109 1.00 20.00 C ATOM 429 SG CYS A 32 21.915 22.029 18.481 1.00 20.00 S ATOM 0 H CYS A 32 20.718 22.771 22.368 1.00 20.00 H new ATOM 0 HA CYS A 32 22.141 20.683 20.839 1.00 20.00 H new ATOM 0 HB2 CYS A 32 21.843 23.605 20.292 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.444 22.916 20.108 1.00 20.00 H new ATOM 434 N ASP A 33 24.203 21.001 22.230 1.00 20.00 N ATOM 435 CA ASP A 33 25.251 20.911 23.240 1.00 20.00 C ATOM 436 C ASP A 33 26.156 22.155 23.225 1.00 20.00 C ATOM 437 O ASP A 33 26.143 22.931 22.269 1.00 20.00 O ATOM 438 CB ASP A 33 26.042 19.601 23.064 1.00 20.00 C ATOM 439 CG ASP A 33 27.068 19.642 21.930 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.192 20.126 22.185 1.00 20.00 O ATOM 441 OD2 ASP A 33 26.723 19.189 20.818 1.00 20.00 O ATOM 0 H ASP A 33 24.362 20.406 21.417 1.00 20.00 H new ATOM 0 HA ASP A 33 24.788 20.887 24.227 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.556 19.371 23.997 1.00 20.00 H new ATOM 0 HB3 ASP A 33 25.341 18.788 22.877 1.00 20.00 H new ATOM 446 N LEU A 34 26.967 22.317 24.280 1.00 20.00 N ATOM 447 CA LEU A 34 27.918 23.418 24.459 1.00 20.00 C ATOM 448 C LEU A 34 29.350 22.896 24.695 1.00 20.00 C ATOM 449 O LEU A 34 30.234 23.672 25.062 1.00 20.00 O ATOM 450 CB LEU A 34 27.435 24.332 25.605 1.00 20.00 C ATOM 451 CG LEU A 34 26.052 24.982 25.382 1.00 20.00 C ATOM 452 CD1 LEU A 34 25.634 25.749 26.644 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.041 25.953 24.191 1.00 20.00 C ATOM 0 H LEU A 34 26.977 21.659 25.060 1.00 20.00 H new ATOM 0 HA LEU A 34 27.957 24.007 23.543 1.00 20.00 H new ATOM 0 HB2 LEU A 34 27.402 23.749 26.525 1.00 20.00 H new ATOM 0 HB3 LEU A 34 28.171 25.122 25.755 1.00 20.00 H new ATOM 0 HG LEU A 34 25.352 24.175 25.164 1.00 20.00 H new ATOM 0 HD11 LEU A 34 24.658 26.207 26.485 1.00 20.00 H new ATOM 0 HD12 LEU A 34 25.578 25.060 27.487 1.00 20.00 H new ATOM 0 HD13 LEU A 34 26.369 26.525 26.858 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.045 26.381 24.080 1.00 20.00 H new ATOM 0 HD22 LEU A 34 26.762 26.752 24.366 1.00 20.00 H new ATOM 0 HD23 LEU A 34 26.309 25.416 23.281 1.00 20.00 H new