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 Set 1.1: A 13 GLN : amide:sc= -0.928 K(o=-0.82,f=-0.22) USER MOD Set 1.2: A 29 THR OG1 : rot -126:sc= 0.112 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 14 SER OG : rot -41:sc= 0.329 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -34:sc= 0.0471 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 18.654 18.853 29.893 1.00 20.00 N ATOM 33 CA CYS A 3 19.555 19.510 28.943 1.00 20.00 C ATOM 34 C CYS A 3 19.964 20.926 29.391 1.00 20.00 C ATOM 35 O CYS A 3 21.097 21.340 29.145 1.00 20.00 O ATOM 36 CB CYS A 3 18.920 19.530 27.546 1.00 20.00 C ATOM 37 SG CYS A 3 20.141 19.391 26.216 1.00 20.00 S ATOM 0 HA CYS A 3 20.475 18.927 28.908 1.00 20.00 H new ATOM 0 HB2 CYS A 3 18.207 18.710 27.465 1.00 20.00 H new ATOM 0 HB3 CYS A 3 18.358 20.455 27.421 1.00 20.00 H new ATOM 42 N VAL A 4 19.064 21.638 30.089 1.00 20.00 N ATOM 43 CA VAL A 4 19.308 22.951 30.687 1.00 20.00 C ATOM 44 C VAL A 4 20.203 22.816 31.927 1.00 20.00 C ATOM 45 O VAL A 4 21.149 23.587 32.077 1.00 20.00 O ATOM 46 CB VAL A 4 17.969 23.622 31.061 1.00 20.00 C ATOM 47 CG1 VAL A 4 18.199 25.017 31.658 1.00 20.00 C ATOM 48 CG2 VAL A 4 17.025 23.754 29.855 1.00 20.00 C ATOM 0 H VAL A 4 18.116 21.300 30.255 1.00 20.00 H new ATOM 0 HA VAL A 4 19.821 23.577 29.957 1.00 20.00 H new ATOM 0 HB VAL A 4 17.501 22.972 31.801 1.00 20.00 H new ATOM 0 HG11 VAL A 4 17.239 25.467 31.912 1.00 20.00 H new ATOM 0 HG12 VAL A 4 18.809 24.932 32.557 1.00 20.00 H new ATOM 0 HG13 VAL A 4 18.712 25.645 30.929 1.00 20.00 H new ATOM 0 HG21 VAL A 4 16.097 24.232 30.170 1.00 20.00 H new ATOM 0 HG22 VAL A 4 17.502 24.360 29.084 1.00 20.00 H new ATOM 0 HG23 VAL A 4 16.806 22.764 29.455 1.00 20.00 H new ATOM 58 N SER A 5 19.902 21.851 32.811 1.00 20.00 N ATOM 59 CA SER A 5 20.625 21.595 34.057 1.00 20.00 C ATOM 60 C SER A 5 22.070 21.125 33.818 1.00 20.00 C ATOM 61 O SER A 5 22.949 21.420 34.628 1.00 20.00 O ATOM 62 CB SER A 5 19.839 20.556 34.863 1.00 20.00 C ATOM 63 OG SER A 5 20.371 20.411 36.164 1.00 20.00 O ATOM 0 H SER A 5 19.122 21.209 32.669 1.00 20.00 H new ATOM 0 HA SER A 5 20.703 22.529 34.613 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.793 20.856 34.926 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.865 19.596 34.347 1.00 20.00 H new ATOM 0 HG SER A 5 19.850 19.743 36.658 1.00 20.00 H new ATOM 69 N LYS A 6 22.316 20.445 32.687 1.00 20.00 N ATOM 70 CA LYS A 6 23.630 20.056 32.172 1.00 20.00 C ATOM 71 C LYS A 6 24.437 21.255 31.637 1.00 20.00 C ATOM 72 O LYS A 6 25.605 21.078 31.288 1.00 20.00 O ATOM 73 CB LYS A 6 23.435 19.013 31.056 1.00 20.00 C ATOM 74 CG LYS A 6 22.969 17.630 31.545 1.00 20.00 C ATOM 75 CD LYS A 6 24.084 16.767 32.146 1.00 20.00 C ATOM 76 CE LYS A 6 25.079 16.292 31.084 1.00 20.00 C ATOM 77 NZ LYS A 6 26.104 15.408 31.664 1.00 20.00 N ATOM 0 H LYS A 6 21.559 20.137 32.077 1.00 20.00 H new ATOM 0 HA LYS A 6 24.204 19.636 32.998 1.00 20.00 H new ATOM 0 HB2 LYS A 6 22.706 19.396 30.342 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.376 18.896 30.518 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.187 17.766 32.292 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.521 17.094 30.709 1.00 20.00 H new ATOM 0 HD2 LYS A 6 24.613 17.338 32.908 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.645 15.902 32.643 1.00 20.00 H new ATOM 0 HE2 LYS A 6 24.545 15.763 30.294 1.00 20.00 H new ATOM 0 HE3 LYS A 6 25.560 17.154 30.622 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 26.762 15.104 30.919 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 26.629 15.921 32.401 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 25.646 14.574 32.083 1.00 20.00 H new ATOM 91 N GLY A 7 23.849 22.462 31.574 1.00 20.00 N ATOM 92 CA GLY A 7 24.531 23.692 31.184 1.00 20.00 C ATOM 93 C GLY A 7 24.670 23.889 29.670 1.00 20.00 C ATOM 94 O GLY A 7 25.343 24.834 29.258 1.00 20.00 O ATOM 0 H GLY A 7 22.864 22.605 31.799 1.00 20.00 H new ATOM 0 HA2 GLY A 7 23.988 24.541 31.600 1.00 20.00 H new ATOM 0 HA3 GLY A 7 25.525 23.699 31.631 1.00 20.00 H new ATOM 98 N PHE A 8 24.061 23.017 28.849 1.00 20.00 N ATOM 99 CA PHE A 8 24.056 23.133 27.392 1.00 20.00 C ATOM 100 C PHE A 8 23.102 24.236 26.914 1.00 20.00 C ATOM 101 O PHE A 8 22.287 24.751 27.682 1.00 20.00 O ATOM 102 CB PHE A 8 23.687 21.778 26.765 1.00 20.00 C ATOM 103 CG PHE A 8 24.630 20.642 27.119 1.00 20.00 C ATOM 104 CD1 PHE A 8 24.125 19.432 27.633 1.00 20.00 C ATOM 105 CD2 PHE A 8 26.017 20.779 26.902 1.00 20.00 C ATOM 106 CE1 PHE A 8 24.997 18.364 27.909 1.00 20.00 C ATOM 107 CE2 PHE A 8 26.889 19.715 27.191 1.00 20.00 C ATOM 108 CZ PHE A 8 26.377 18.506 27.695 1.00 20.00 C ATOM 0 H PHE A 8 23.552 22.201 29.190 1.00 20.00 H new ATOM 0 HA PHE A 8 25.058 23.415 27.068 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.679 21.508 27.081 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.662 21.888 25.681 1.00 20.00 H new ATOM 0 HD1 PHE A 8 23.066 19.324 27.816 1.00 20.00 H new ATOM 0 HD2 PHE A 8 26.411 21.706 26.512 1.00 20.00 H new ATOM 0 HE1 PHE A 8 24.604 17.432 28.287 1.00 20.00 H new ATOM 0 HE2 PHE A 8 27.951 19.826 27.026 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.045 17.687 27.917 1.00 20.00 H new ATOM 118 N GLY A 9 23.218 24.590 25.627 1.00 20.00 N ATOM 119 CA GLY A 9 22.534 25.727 25.029 1.00 20.00 C ATOM 120 C GLY A 9 21.217 25.334 24.362 1.00 20.00 C ATOM 121 O GLY A 9 21.187 24.457 23.497 1.00 20.00 O ATOM 0 H GLY A 9 23.803 24.079 24.966 1.00 20.00 H new ATOM 0 HA2 GLY A 9 22.339 26.475 25.798 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.187 26.192 24.290 1.00 20.00 H new ATOM 125 N CYS A 10 20.140 26.048 24.724 1.00 20.00 N ATOM 126 CA CYS A 10 18.889 26.072 23.973 1.00 20.00 C ATOM 127 C CYS A 10 19.024 27.077 22.822 1.00 20.00 C ATOM 128 O CYS A 10 18.487 28.185 22.875 1.00 20.00 O ATOM 129 CB CYS A 10 17.709 26.409 24.901 1.00 20.00 C ATOM 130 SG CYS A 10 17.411 25.235 26.250 1.00 20.00 S ATOM 0 H CYS A 10 20.120 26.632 25.560 1.00 20.00 H new ATOM 0 HA CYS A 10 18.684 25.088 23.551 1.00 20.00 H new ATOM 0 HB2 CYS A 10 17.880 27.395 25.333 1.00 20.00 H new ATOM 0 HB3 CYS A 10 16.804 26.478 24.297 1.00 20.00 H new ATOM 135 N LEU A 11 19.766 26.679 21.781 1.00 20.00 N ATOM 136 CA LEU A 11 19.990 27.454 20.564 1.00 20.00 C ATOM 137 C LEU A 11 18.676 27.641 19.779 1.00 20.00 C ATOM 138 O LEU A 11 17.709 26.910 20.005 1.00 20.00 O ATOM 139 CB LEU A 11 21.041 26.731 19.693 1.00 20.00 C ATOM 140 CG LEU A 11 22.525 27.040 19.984 1.00 20.00 C ATOM 141 CD1 LEU A 11 22.893 28.525 19.865 1.00 20.00 C ATOM 142 CD2 LEU A 11 22.989 26.501 21.343 1.00 20.00 C ATOM 0 H LEU A 11 20.241 25.777 21.767 1.00 20.00 H new ATOM 0 HA LEU A 11 20.357 28.444 20.834 1.00 20.00 H new ATOM 0 HB2 LEU A 11 20.891 25.657 19.803 1.00 20.00 H new ATOM 0 HB3 LEU A 11 20.842 26.976 18.650 1.00 20.00 H new ATOM 0 HG LEU A 11 23.059 26.510 19.195 1.00 20.00 H new ATOM 0 HD11 LEU A 11 23.953 28.656 20.085 1.00 20.00 H new ATOM 0 HD12 LEU A 11 22.687 28.871 18.852 1.00 20.00 H new ATOM 0 HD13 LEU A 11 22.301 29.104 20.573 1.00 20.00 H new ATOM 0 HD21 LEU A 11 24.040 26.748 21.493 1.00 20.00 H new ATOM 0 HD22 LEU A 11 22.393 26.953 22.136 1.00 20.00 H new ATOM 0 HD23 LEU A 11 22.864 25.418 21.367 1.00 20.00 H new ATOM 154 N PRO A 12 18.621 28.603 18.837 1.00 20.00 N ATOM 155 CA PRO A 12 17.475 28.781 17.957 1.00 20.00 C ATOM 156 C PRO A 12 17.454 27.701 16.859 1.00 20.00 C ATOM 157 O PRO A 12 18.434 26.984 16.637 1.00 20.00 O ATOM 158 CB PRO A 12 17.629 30.198 17.394 1.00 20.00 C ATOM 159 CG PRO A 12 19.142 30.379 17.321 1.00 20.00 C ATOM 160 CD PRO A 12 19.660 29.571 18.511 1.00 20.00 C ATOM 0 HA PRO A 12 16.523 28.671 18.475 1.00 20.00 H new ATOM 0 HB2 PRO A 12 17.164 30.295 16.413 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.165 30.942 18.042 1.00 20.00 H new ATOM 0 HG2 PRO A 12 19.545 30.008 16.379 1.00 20.00 H new ATOM 0 HG3 PRO A 12 19.424 31.429 17.397 1.00 20.00 H new ATOM 0 HD2 PRO A 12 20.594 29.068 18.261 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.865 30.221 19.362 1.00 20.00 H new ATOM 168 N GLN A 13 16.316 27.619 16.157 1.00 20.00 N ATOM 169 CA GLN A 13 16.012 26.609 15.137 1.00 20.00 C ATOM 170 C GLN A 13 16.757 26.830 13.802 1.00 20.00 C ATOM 171 O GLN A 13 16.491 26.118 12.830 1.00 20.00 O ATOM 172 CB GLN A 13 14.491 26.557 14.896 1.00 20.00 C ATOM 173 CG GLN A 13 13.639 26.391 16.169 1.00 20.00 C ATOM 174 CD GLN A 13 13.335 27.722 16.861 1.00 20.00 C ATOM 175 OE1 GLN A 13 12.680 28.591 16.294 1.00 20.00 O ATOM 176 NE2 GLN A 13 13.796 27.898 18.096 1.00 20.00 N ATOM 0 H GLN A 13 15.552 28.281 16.290 1.00 20.00 H new ATOM 0 HA GLN A 13 16.368 25.655 15.526 1.00 20.00 H new ATOM 0 HB2 GLN A 13 14.186 27.473 14.389 1.00 20.00 H new ATOM 0 HB3 GLN A 13 14.273 25.731 14.220 1.00 20.00 H new ATOM 0 HG2 GLN A 13 12.701 25.899 15.911 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.161 25.736 16.866 1.00 20.00 H new ATOM 0 HE21 GLN A 13 14.338 27.162 18.548 1.00 20.00 H new ATOM 0 HE22 GLN A 13 13.607 28.769 18.592 1.00 20.00 H new ATOM 185 N SER A 14 17.667 27.816 13.757 1.00 20.00 N ATOM 186 CA SER A 14 18.411 28.242 12.572 1.00 20.00 C ATOM 187 C SER A 14 19.934 28.323 12.832 1.00 20.00 C ATOM 188 O SER A 14 20.655 28.892 12.010 1.00 20.00 O ATOM 189 CB SER A 14 17.821 29.584 12.108 1.00 20.00 C ATOM 190 OG SER A 14 18.275 29.935 10.817 1.00 20.00 O ATOM 0 H SER A 14 17.911 28.359 14.585 1.00 20.00 H new ATOM 0 HA SER A 14 18.303 27.500 11.780 1.00 20.00 H new ATOM 0 HB2 SER A 14 16.733 29.522 12.107 1.00 20.00 H new ATOM 0 HB3 SER A 14 18.095 30.366 12.816 1.00 20.00 H new ATOM 0 HG SER A 14 19.228 29.721 10.736 1.00 20.00 H new ATOM 196 N ASP A 15 20.429 27.769 13.954 1.00 20.00 N ATOM 197 CA ASP A 15 21.841 27.809 14.345 1.00 20.00 C ATOM 198 C ASP A 15 22.366 26.438 14.792 1.00 20.00 C ATOM 199 O ASP A 15 23.453 26.059 14.360 1.00 20.00 O ATOM 200 CB ASP A 15 22.036 28.856 15.451 1.00 20.00 C ATOM 201 CG ASP A 15 23.509 29.134 15.752 1.00 20.00 C ATOM 202 OD1 ASP A 15 24.039 30.104 15.168 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.084 28.390 16.576 1.00 20.00 O ATOM 0 H ASP A 15 19.843 27.272 14.624 1.00 20.00 H new ATOM 0 HA ASP A 15 22.423 28.090 13.468 1.00 20.00 H new ATOM 0 HB2 ASP A 15 21.549 29.785 15.155 1.00 20.00 H new ATOM 0 HB3 ASP A 15 21.543 28.513 16.360 1.00 20.00 H new ATOM 208 N CYS A 16 21.609 25.721 15.640 1.00 20.00 N ATOM 209 CA CYS A 16 21.945 24.439 16.264 1.00 20.00 C ATOM 210 C CYS A 16 22.390 23.391 15.219 1.00 20.00 C ATOM 211 O CYS A 16 21.535 22.861 14.505 1.00 20.00 O ATOM 212 CB CYS A 16 20.715 23.982 17.071 1.00 20.00 C ATOM 213 SG CYS A 16 20.743 22.366 17.909 1.00 20.00 S ATOM 0 H CYS A 16 20.685 26.047 15.924 1.00 20.00 H new ATOM 0 HA CYS A 16 22.799 24.554 16.931 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.522 24.740 17.830 1.00 20.00 H new ATOM 0 HB3 CYS A 16 19.861 23.984 16.394 1.00 20.00 H new ATOM 218 N PRO A 17 23.703 23.082 15.096 1.00 20.00 N ATOM 219 CA PRO A 17 24.199 22.124 14.111 1.00 20.00 C ATOM 220 C PRO A 17 23.858 20.688 14.523 1.00 20.00 C ATOM 221 O PRO A 17 23.891 20.354 15.707 1.00 20.00 O ATOM 222 CB PRO A 17 25.714 22.338 14.065 1.00 20.00 C ATOM 223 CG PRO A 17 26.056 22.818 15.472 1.00 20.00 C ATOM 224 CD PRO A 17 24.813 23.605 15.890 1.00 20.00 C ATOM 0 HA PRO A 17 23.741 22.276 13.133 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.241 21.416 13.817 1.00 20.00 H new ATOM 0 HB3 PRO A 17 25.991 23.076 13.312 1.00 20.00 H new ATOM 0 HG2 PRO A 17 26.248 21.983 16.146 1.00 20.00 H new ATOM 0 HG3 PRO A 17 26.948 23.444 15.477 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.618 23.485 16.956 1.00 20.00 H new ATOM 0 HD3 PRO A 17 24.950 24.671 15.710 1.00 20.00 H new ATOM 232 N GLN A 18 23.578 19.829 13.533 1.00 20.00 N ATOM 233 CA GLN A 18 23.218 18.426 13.750 1.00 20.00 C ATOM 234 C GLN A 18 24.307 17.618 14.477 1.00 20.00 C ATOM 235 O GLN A 18 23.986 16.664 15.184 1.00 20.00 O ATOM 236 CB GLN A 18 22.783 17.757 12.442 1.00 20.00 C ATOM 237 CG GLN A 18 23.885 17.778 11.388 1.00 20.00 C ATOM 238 CD GLN A 18 23.482 17.049 10.110 1.00 20.00 C ATOM 239 OE1 GLN A 18 24.061 16.024 9.765 1.00 20.00 O ATOM 240 NE2 GLN A 18 22.494 17.577 9.389 1.00 20.00 N ATOM 0 H GLN A 18 23.596 20.095 12.548 1.00 20.00 H new ATOM 0 HA GLN A 18 22.363 18.431 14.426 1.00 20.00 H new ATOM 0 HB2 GLN A 18 22.494 16.725 12.642 1.00 20.00 H new ATOM 0 HB3 GLN A 18 21.901 18.265 12.052 1.00 20.00 H new ATOM 0 HG2 GLN A 18 24.136 18.812 11.150 1.00 20.00 H new ATOM 0 HG3 GLN A 18 24.784 17.318 11.797 1.00 20.00 H new ATOM 0 HE21 GLN A 18 22.033 18.431 9.704 1.00 20.00 H new ATOM 0 HE22 GLN A 18 22.199 17.128 8.522 1.00 20.00 H new ATOM 249 N GLU A 19 25.574 18.032 14.342 1.00 20.00 N ATOM 250 CA GLU A 19 26.737 17.440 14.998 1.00 20.00 C ATOM 251 C GLU A 19 26.698 17.597 16.527 1.00 20.00 C ATOM 252 O GLU A 19 27.221 16.733 17.231 1.00 20.00 O ATOM 253 CB GLU A 19 28.014 18.097 14.452 1.00 20.00 C ATOM 254 CG GLU A 19 28.268 17.758 12.973 1.00 20.00 C ATOM 255 CD GLU A 19 29.552 18.397 12.436 1.00 20.00 C ATOM 256 OE1 GLU A 19 30.616 18.207 13.067 1.00 20.00 O ATOM 257 OE2 GLU A 19 29.464 19.072 11.387 1.00 20.00 O ATOM 0 H GLU A 19 25.822 18.822 13.747 1.00 20.00 H new ATOM 0 HA GLU A 19 26.726 16.372 14.781 1.00 20.00 H new ATOM 0 HB2 GLU A 19 27.939 19.178 14.565 1.00 20.00 H new ATOM 0 HB3 GLU A 19 28.868 17.773 15.047 1.00 20.00 H new ATOM 0 HG2 GLU A 19 28.329 16.676 12.857 1.00 20.00 H new ATOM 0 HG3 GLU A 19 27.421 18.095 12.376 1.00 20.00 H new ATOM 264 N ALA A 20 26.073 18.670 17.034 1.00 20.00 N ATOM 265 CA ALA A 20 25.974 18.983 18.459 1.00 20.00 C ATOM 266 C ALA A 20 24.621 18.600 19.082 1.00 20.00 C ATOM 267 O ALA A 20 24.500 18.663 20.304 1.00 20.00 O ATOM 268 CB ALA A 20 26.270 20.472 18.666 1.00 20.00 C ATOM 0 H ALA A 20 25.611 19.361 16.443 1.00 20.00 H new ATOM 0 HA ALA A 20 26.714 18.374 18.978 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.198 20.713 19.727 1.00 20.00 H new ATOM 0 HB2 ALA A 20 27.276 20.696 18.310 1.00 20.00 H new ATOM 0 HB3 ALA A 20 25.547 21.068 18.109 1.00 20.00 H new ATOM 274 N ARG A 21 23.618 18.179 18.292 1.00 20.00 N ATOM 275 CA ARG A 21 22.320 17.731 18.806 1.00 20.00 C ATOM 276 C ARG A 21 22.497 16.513 19.711 1.00 20.00 C ATOM 277 O ARG A 21 23.026 15.490 19.277 1.00 20.00 O ATOM 278 CB ARG A 21 21.345 17.404 17.665 1.00 20.00 C ATOM 279 CG ARG A 21 20.936 18.659 16.882 1.00 20.00 C ATOM 280 CD ARG A 21 19.816 18.416 15.863 1.00 20.00 C ATOM 281 NE ARG A 21 20.069 17.265 14.982 1.00 20.00 N ATOM 282 CZ ARG A 21 19.326 16.920 13.922 1.00 20.00 C ATOM 283 NH1 ARG A 21 18.252 17.625 13.558 1.00 20.00 N ATOM 284 NH2 ARG A 21 19.670 15.847 13.211 1.00 20.00 N ATOM 0 H ARG A 21 23.689 18.141 17.275 1.00 20.00 H new ATOM 0 HA ARG A 21 21.895 18.549 19.388 1.00 20.00 H new ATOM 0 HB2 ARG A 21 21.808 16.688 16.986 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.455 16.926 18.074 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.614 19.426 17.586 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.809 19.051 16.361 1.00 20.00 H new ATOM 0 HD2 ARG A 21 18.878 18.258 16.395 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.689 19.310 15.253 1.00 20.00 H new ATOM 0 HE ARG A 21 20.877 16.681 15.196 1.00 20.00 H new ATOM 0 HH11 ARG A 21 17.979 18.450 14.092 1.00 20.00 H new ATOM 0 HH12 ARG A 21 17.705 17.339 12.746 1.00 20.00 H new ATOM 0 HH21 ARG A 21 20.489 15.301 13.476 1.00 20.00 H new ATOM 0 HH22 ARG A 21 19.114 15.572 12.401 1.00 20.00 H new ATOM 298 N LEU A 22 22.081 16.648 20.975 1.00 20.00 N ATOM 299 CA LEU A 22 22.174 15.610 21.995 1.00 20.00 C ATOM 300 C LEU A 22 21.136 14.501 21.775 1.00 20.00 C ATOM 301 O LEU A 22 20.257 14.602 20.916 1.00 20.00 O ATOM 302 CB LEU A 22 22.028 16.284 23.377 1.00 20.00 C ATOM 303 CG LEU A 22 23.317 17.035 23.767 1.00 20.00 C ATOM 304 CD1 LEU A 22 22.992 18.186 24.707 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.324 16.098 24.441 1.00 20.00 C ATOM 0 H LEU A 22 21.659 17.509 21.322 1.00 20.00 H new ATOM 0 HA LEU A 22 23.144 15.116 21.935 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.189 16.980 23.359 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.800 15.530 24.131 1.00 20.00 H new ATOM 0 HG LEU A 22 23.763 17.424 22.852 1.00 20.00 H new ATOM 0 HD11 LEU A 22 23.911 18.708 24.975 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.312 18.879 24.212 1.00 20.00 H new ATOM 0 HD13 LEU A 22 22.520 17.797 25.609 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.222 16.657 24.704 1.00 20.00 H new ATOM 0 HD22 LEU A 22 23.881 15.677 25.344 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.586 15.292 23.756 1.00 20.00 H new ATOM 317 N SER A 23 21.248 13.435 22.580 1.00 20.00 N ATOM 318 CA SER A 23 20.312 12.304 22.606 1.00 20.00 C ATOM 319 C SER A 23 18.941 12.695 23.195 1.00 20.00 C ATOM 320 O SER A 23 17.977 11.934 23.092 1.00 20.00 O ATOM 321 CB SER A 23 20.952 11.165 23.413 1.00 20.00 C ATOM 322 OG SER A 23 20.214 9.967 23.304 1.00 20.00 O ATOM 0 H SER A 23 22.012 13.334 23.248 1.00 20.00 H new ATOM 0 HA SER A 23 20.122 11.980 21.583 1.00 20.00 H new ATOM 0 HB2 SER A 23 21.970 10.998 23.062 1.00 20.00 H new ATOM 0 HB3 SER A 23 21.020 11.456 24.461 1.00 20.00 H new ATOM 0 HG SER A 23 19.259 10.176 23.234 1.00 20.00 H new ATOM 328 N TYR A 24 18.855 13.894 23.786 1.00 20.00 N ATOM 329 CA TYR A 24 17.692 14.475 24.437 1.00 20.00 C ATOM 330 C TYR A 24 17.573 15.969 24.098 1.00 20.00 C ATOM 331 O TYR A 24 18.464 16.551 23.471 1.00 20.00 O ATOM 332 CB TYR A 24 17.805 14.213 25.951 1.00 20.00 C ATOM 333 CG TYR A 24 19.176 14.437 26.580 1.00 20.00 C ATOM 334 CD1 TYR A 24 19.760 15.717 26.618 1.00 20.00 C ATOM 335 CD2 TYR A 24 19.858 13.346 27.157 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.003 15.915 27.252 1.00 20.00 C ATOM 337 CE2 TYR A 24 21.111 13.531 27.770 1.00 20.00 C ATOM 338 CZ TYR A 24 21.688 14.821 27.820 1.00 20.00 C ATOM 339 OH TYR A 24 22.903 15.005 28.409 1.00 20.00 O ATOM 0 H TYR A 24 19.658 14.522 23.820 1.00 20.00 H new ATOM 0 HA TYR A 24 16.775 14.011 24.075 1.00 20.00 H new ATOM 0 HB2 TYR A 24 17.086 14.853 26.463 1.00 20.00 H new ATOM 0 HB3 TYR A 24 17.506 13.182 26.142 1.00 20.00 H new ATOM 0 HD1 TYR A 24 19.253 16.552 26.159 1.00 20.00 H new ATOM 0 HD2 TYR A 24 19.415 12.361 27.128 1.00 20.00 H new ATOM 0 HE1 TYR A 24 21.431 16.905 27.303 1.00 20.00 H new ATOM 0 HE2 TYR A 24 21.631 12.689 28.202 1.00 20.00 H new ATOM 0 HH TYR A 24 23.235 14.148 28.750 1.00 20.00 H new ATOM 349 N GLY A 25 16.458 16.582 24.521 1.00 20.00 N ATOM 350 CA GLY A 25 16.127 17.969 24.225 1.00 20.00 C ATOM 351 C GLY A 25 15.161 18.528 25.263 1.00 20.00 C ATOM 352 O GLY A 25 13.971 18.681 24.986 1.00 20.00 O ATOM 0 H GLY A 25 15.753 16.112 25.089 1.00 20.00 H new ATOM 0 HA2 GLY A 25 17.037 18.569 24.208 1.00 20.00 H new ATOM 0 HA3 GLY A 25 15.681 18.037 23.233 1.00 20.00 H new ATOM 356 N GLY A 26 15.691 18.844 26.454 1.00 20.00 N ATOM 357 CA GLY A 26 14.954 19.451 27.562 1.00 20.00 C ATOM 358 C GLY A 26 14.530 20.902 27.294 1.00 20.00 C ATOM 359 O GLY A 26 13.677 21.428 28.007 1.00 20.00 O ATOM 0 H GLY A 26 16.673 18.678 26.675 1.00 20.00 H new ATOM 0 HA2 GLY A 26 14.066 18.853 27.768 1.00 20.00 H new ATOM 0 HA3 GLY A 26 15.573 19.421 28.459 1.00 20.00 H new ATOM 363 N CYS A 27 15.091 21.530 26.250 1.00 20.00 N ATOM 364 CA CYS A 27 14.647 22.796 25.679 1.00 20.00 C ATOM 365 C CYS A 27 13.257 22.658 25.028 1.00 20.00 C ATOM 366 O CYS A 27 12.679 21.570 24.985 1.00 20.00 O ATOM 367 CB CYS A 27 15.697 23.237 24.658 1.00 20.00 C ATOM 368 SG CYS A 27 17.374 23.422 25.325 1.00 20.00 S ATOM 0 H CYS A 27 15.902 21.147 25.764 1.00 20.00 H new ATOM 0 HA CYS A 27 14.547 23.547 26.463 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.722 22.510 23.846 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.386 24.188 24.225 1.00 20.00 H new ATOM 373 N SER A 28 12.714 23.768 24.514 1.00 20.00 N ATOM 374 CA SER A 28 11.358 23.831 23.966 1.00 20.00 C ATOM 375 C SER A 28 11.318 23.598 22.451 1.00 20.00 C ATOM 376 O SER A 28 10.235 23.372 21.913 1.00 20.00 O ATOM 377 CB SER A 28 10.711 25.173 24.335 1.00 20.00 C ATOM 378 OG SER A 28 11.392 26.260 23.747 1.00 20.00 O ATOM 0 H SER A 28 13.212 24.657 24.467 1.00 20.00 H new ATOM 0 HA SER A 28 10.785 23.018 24.413 1.00 20.00 H new ATOM 0 HB2 SER A 28 9.671 25.177 24.010 1.00 20.00 H new ATOM 0 HB3 SER A 28 10.707 25.289 25.419 1.00 20.00 H new ATOM 0 HG SER A 28 10.952 27.098 24.002 1.00 20.00 H new ATOM 384 N THR A 29 12.477 23.636 21.773 1.00 20.00 N ATOM 385 CA THR A 29 12.594 23.458 20.325 1.00 20.00 C ATOM 386 C THR A 29 13.756 22.521 19.984 1.00 20.00 C ATOM 387 O THR A 29 13.529 21.478 19.370 1.00 20.00 O ATOM 388 CB THR A 29 12.699 24.813 19.589 1.00 20.00 C ATOM 389 OG1 THR A 29 13.847 25.547 19.966 1.00 20.00 O ATOM 390 CG2 THR A 29 11.468 25.697 19.822 1.00 20.00 C ATOM 0 H THR A 29 13.375 23.795 22.230 1.00 20.00 H new ATOM 0 HA THR A 29 11.679 22.985 19.969 1.00 20.00 H new ATOM 0 HB THR A 29 12.768 24.554 18.532 1.00 20.00 H new ATOM 0 HG1 THR A 29 13.581 26.443 20.259 1.00 20.00 H new ATOM 0 HG21 THR A 29 11.589 26.638 19.285 1.00 20.00 H new ATOM 0 HG22 THR A 29 10.577 25.184 19.459 1.00 20.00 H new ATOM 0 HG23 THR A 29 11.362 25.899 20.888 1.00 20.00 H new ATOM 398 N VAL A 30 14.982 22.894 20.385 1.00 20.00 N ATOM 399 CA VAL A 30 16.225 22.162 20.126 1.00 20.00 C ATOM 400 C VAL A 30 17.213 22.367 21.283 1.00 20.00 C ATOM 401 O VAL A 30 17.198 23.408 21.941 1.00 20.00 O ATOM 402 CB VAL A 30 16.884 22.586 18.785 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.048 22.192 17.561 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.220 24.080 18.696 1.00 20.00 C ATOM 0 H VAL A 30 15.137 23.749 20.920 1.00 20.00 H new ATOM 0 HA VAL A 30 15.969 21.105 20.048 1.00 20.00 H new ATOM 0 HB VAL A 30 17.822 22.031 18.776 1.00 20.00 H new ATOM 0 HG11 VAL A 30 16.558 22.514 16.653 1.00 20.00 H new ATOM 0 HG12 VAL A 30 15.920 21.110 17.541 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.071 22.672 17.618 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.677 24.293 17.729 1.00 20.00 H new ATOM 0 HG22 VAL A 30 16.307 24.665 18.803 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.916 24.345 19.492 1.00 20.00 H new ATOM 414 N CYS A 31 18.114 21.393 21.479 1.00 20.00 N ATOM 415 CA CYS A 31 19.218 21.463 22.431 1.00 20.00 C ATOM 416 C CYS A 31 20.503 20.973 21.760 1.00 20.00 C ATOM 417 O CYS A 31 20.659 19.776 21.504 1.00 20.00 O ATOM 418 CB CYS A 31 18.918 20.651 23.700 1.00 20.00 C ATOM 419 SG CYS A 31 20.024 21.075 25.078 1.00 20.00 S ATOM 0 H CYS A 31 18.089 20.514 20.963 1.00 20.00 H new ATOM 0 HA CYS A 31 19.348 22.501 22.737 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.885 20.824 24.002 1.00 20.00 H new ATOM 0 HB3 CYS A 31 19.012 19.588 23.477 1.00 20.00 H new ATOM 424 N CYS A 32 21.419 21.911 21.491 1.00 20.00 N ATOM 425 CA CYS A 32 22.770 21.625 21.028 1.00 20.00 C ATOM 426 C CYS A 32 23.754 21.776 22.190 1.00 20.00 C ATOM 427 O CYS A 32 23.677 22.732 22.966 1.00 20.00 O ATOM 428 CB CYS A 32 23.142 22.555 19.868 1.00 20.00 C ATOM 429 SG CYS A 32 22.696 21.899 18.242 1.00 20.00 S ATOM 0 H CYS A 32 21.232 22.908 21.593 1.00 20.00 H new ATOM 0 HA CYS A 32 22.818 20.599 20.663 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.648 23.516 20.011 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.216 22.742 19.893 1.00 20.00 H new ATOM 434 N ASP A 33 24.697 20.829 22.287 1.00 20.00 N ATOM 435 CA ASP A 33 25.765 20.854 23.275 1.00 20.00 C ATOM 436 C ASP A 33 26.733 22.023 23.033 1.00 20.00 C ATOM 437 O ASP A 33 26.748 22.637 21.964 1.00 20.00 O ATOM 438 CB ASP A 33 26.469 19.483 23.349 1.00 20.00 C ATOM 439 CG ASP A 33 27.455 19.164 22.219 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.470 19.885 22.102 1.00 20.00 O ATOM 441 OD2 ASP A 33 27.230 18.145 21.530 1.00 20.00 O ATOM 0 H ASP A 33 24.733 20.017 21.670 1.00 20.00 H new ATOM 0 HA ASP A 33 25.327 21.035 24.256 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.004 19.424 24.297 1.00 20.00 H new ATOM 0 HB3 ASP A 33 25.704 18.706 23.365 1.00 20.00 H new ATOM 446 N LEU A 34 27.569 22.291 24.040 1.00 20.00 N ATOM 447 CA LEU A 34 28.616 23.310 24.039 1.00 20.00 C ATOM 448 C LEU A 34 29.994 22.681 24.312 1.00 20.00 C ATOM 449 O LEU A 34 30.976 23.402 24.481 1.00 20.00 O ATOM 450 CB LEU A 34 28.254 24.403 25.067 1.00 20.00 C ATOM 451 CG LEU A 34 26.917 25.135 24.803 1.00 20.00 C ATOM 452 CD1 LEU A 34 26.614 26.086 25.968 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.934 25.940 23.493 1.00 20.00 C ATOM 0 H LEU A 34 27.530 21.777 24.920 1.00 20.00 H new ATOM 0 HA LEU A 34 28.681 23.774 23.055 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.213 23.949 26.057 1.00 20.00 H new ATOM 0 HB3 LEU A 34 29.056 25.141 25.088 1.00 20.00 H new ATOM 0 HG LEU A 34 26.145 24.371 24.714 1.00 20.00 H new ATOM 0 HD11 LEU A 34 25.672 26.601 25.781 1.00 20.00 H new ATOM 0 HD12 LEU A 34 26.538 25.515 26.893 1.00 20.00 H new ATOM 0 HD13 LEU A 34 27.416 26.818 26.058 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.972 26.434 23.357 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.724 26.690 23.537 1.00 20.00 H new ATOM 0 HD23 LEU A 34 27.119 25.268 22.655 1.00 20.00 H new