USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 4 LYS NZ :NH3+ -160:sc= -0.292 (180deg=-0.863) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.039) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.9!) USER MOD Single : A 32 THR OG1 : rot 76:sc= 0.0642 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 -6.045 -0.659 -4.174 1.00 0.00 N ATOM 49 CA LYS A 4 -5.430 -1.005 -2.903 1.00 0.00 C ATOM 50 C LYS A 4 -6.132 -0.291 -1.737 1.00 0.00 C ATOM 51 O LYS A 4 -6.780 0.735 -1.944 1.00 0.00 O ATOM 52 CB LYS A 4 -3.930 -0.684 -2.988 1.00 0.00 C ATOM 53 CG LYS A 4 -3.091 -1.953 -3.239 1.00 0.00 C ATOM 54 CD LYS A 4 -2.075 -1.799 -4.376 1.00 0.00 C ATOM 55 CE LYS A 4 -0.882 -0.905 -4.016 1.00 0.00 C ATOM 56 NZ LYS A 4 -1.201 0.539 -3.874 1.00 0.00 N ATOM 0 HA LYS A 4 -5.543 -2.071 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.756 0.033 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.606 -0.210 -2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.562 -2.216 -2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.760 -2.782 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.707 -2.785 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.579 -1.384 -5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.450 -1.260 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.117 -1.019 -4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.329 1.098 -3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.875 0.820 -4.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.622 0.711 -2.939 1.00 0.00 H new ATOM 70 N PRO A 5 -6.009 -0.830 -0.511 1.00 0.00 N ATOM 71 CA PRO A 5 -6.576 -0.215 0.680 1.00 0.00 C ATOM 72 C PRO A 5 -5.744 1.007 1.079 1.00 0.00 C ATOM 73 O PRO A 5 -4.540 0.888 1.284 1.00 0.00 O ATOM 74 CB PRO A 5 -6.566 -1.315 1.744 1.00 0.00 C ATOM 75 CG PRO A 5 -5.491 -2.312 1.301 1.00 0.00 C ATOM 76 CD PRO A 5 -5.255 -2.032 -0.180 1.00 0.00 C ATOM 0 HA PRO A 5 -7.590 0.156 0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.338 -0.905 2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.541 -1.797 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.574 -2.180 1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.821 -3.339 1.458 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.193 -1.889 -0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.584 -2.874 -0.789 1.00 0.00 H new ATOM 84 N GLU A 6 -6.372 2.185 1.172 1.00 0.00 N ATOM 85 CA GLU A 6 -5.716 3.450 1.529 1.00 0.00 C ATOM 86 C GLU A 6 -6.734 4.337 2.265 1.00 0.00 C ATOM 87 O GLU A 6 -7.723 4.776 1.675 1.00 0.00 O ATOM 88 CB GLU A 6 -5.126 4.192 0.301 1.00 0.00 C ATOM 89 CG GLU A 6 -4.584 3.292 -0.825 1.00 0.00 C ATOM 90 CD GLU A 6 -3.985 4.061 -2.008 1.00 0.00 C ATOM 91 OE1 GLU A 6 -4.762 4.735 -2.722 1.00 0.00 O ATOM 92 OE2 GLU A 6 -2.758 3.920 -2.227 1.00 0.00 O ATOM 0 H GLU A 6 -7.372 2.288 0.998 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.868 3.224 2.176 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.898 4.839 -0.115 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.319 4.840 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.822 2.631 -0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.392 2.658 -1.190 1.00 0.00 H new ATOM 99 N ALA A 7 -6.530 4.548 3.568 1.00 0.00 N ATOM 100 CA ALA A 7 -7.400 5.356 4.424 1.00 0.00 C ATOM 101 C ALA A 7 -6.602 5.870 5.642 1.00 0.00 C ATOM 102 O ALA A 7 -6.573 5.202 6.679 1.00 0.00 O ATOM 103 CB ALA A 7 -8.646 4.542 4.822 1.00 0.00 C ATOM 0 H ALA A 7 -5.735 4.151 4.069 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.755 6.233 3.882 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.289 5.149 5.459 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.193 4.252 3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.339 3.648 5.364 1.00 0.00 H new ATOM 109 N PRO A 8 -5.912 7.023 5.523 1.00 0.00 N ATOM 110 CA PRO A 8 -5.178 7.613 6.634 1.00 0.00 C ATOM 111 C PRO A 8 -6.139 8.173 7.690 1.00 0.00 C ATOM 112 O PRO A 8 -7.144 8.803 7.361 1.00 0.00 O ATOM 113 CB PRO A 8 -4.293 8.701 6.027 1.00 0.00 C ATOM 114 CG PRO A 8 -4.938 9.052 4.684 1.00 0.00 C ATOM 115 CD PRO A 8 -5.875 7.890 4.354 1.00 0.00 C ATOM 0 HA PRO A 8 -4.570 6.872 7.154 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.242 9.574 6.678 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.272 8.345 5.891 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.488 9.991 4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.182 9.177 3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.873 8.256 4.115 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.518 7.344 3.481 1.00 0.00 H new ATOM 123 N GLY A 9 -5.803 7.945 8.961 1.00 0.00 N ATOM 124 CA GLY A 9 -6.562 8.408 10.124 1.00 0.00 C ATOM 125 C GLY A 9 -5.804 9.483 10.908 1.00 0.00 C ATOM 126 O GLY A 9 -5.230 10.402 10.328 1.00 0.00 O ATOM 0 H GLY A 9 -4.969 7.416 9.217 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.522 8.807 9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.775 7.563 10.779 1.00 0.00 H new ATOM 130 N GLU A 10 -5.790 9.354 12.238 1.00 0.00 N ATOM 131 CA GLU A 10 -5.073 10.246 13.166 1.00 0.00 C ATOM 132 C GLU A 10 -3.905 9.534 13.882 1.00 0.00 C ATOM 133 O GLU A 10 -3.488 9.936 14.964 1.00 0.00 O ATOM 134 CB GLU A 10 -6.077 10.928 14.129 1.00 0.00 C ATOM 135 CG GLU A 10 -6.678 12.221 13.542 1.00 0.00 C ATOM 136 CD GLU A 10 -6.846 13.314 14.613 1.00 0.00 C ATOM 137 OE1 GLU A 10 -7.923 13.357 15.249 1.00 0.00 O ATOM 138 OE2 GLU A 10 -5.897 14.111 14.796 1.00 0.00 O ATOM 0 H GLU A 10 -6.291 8.605 12.717 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.595 11.038 12.590 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.882 10.231 14.362 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.574 11.159 15.068 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.034 12.591 12.744 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.647 12.000 13.094 1.00 0.00 H new ATOM 145 N ASP A 11 -3.360 8.471 13.274 1.00 0.00 N ATOM 146 CA ASP A 11 -2.259 7.678 13.836 1.00 0.00 C ATOM 147 C ASP A 11 -1.422 7.047 12.709 1.00 0.00 C ATOM 148 O ASP A 11 -1.404 5.835 12.519 1.00 0.00 O ATOM 149 CB ASP A 11 -2.836 6.645 14.826 1.00 0.00 C ATOM 150 CG ASP A 11 -1.855 6.261 15.940 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.648 6.105 15.649 1.00 0.00 O ATOM 152 OD2 ASP A 11 -2.341 6.114 17.085 1.00 0.00 O ATOM 0 H ASP A 11 -3.677 8.134 12.365 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.574 8.315 14.395 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.744 7.049 15.274 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.123 5.747 14.278 1.00 0.00 H new ATOM 157 N ALA A 12 -0.782 7.896 11.894 1.00 0.00 N ATOM 158 CA ALA A 12 0.058 7.482 10.775 1.00 0.00 C ATOM 159 C ALA A 12 1.062 8.588 10.423 1.00 0.00 C ATOM 160 O ALA A 12 0.681 9.728 10.161 1.00 0.00 O ATOM 161 CB ALA A 12 -0.823 7.094 9.575 1.00 0.00 C ATOM 0 H ALA A 12 -0.838 8.909 12.001 1.00 0.00 H new ATOM 0 HA ALA A 12 0.636 6.602 11.059 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.190 6.786 8.743 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.479 6.270 9.856 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.426 7.951 9.274 1.00 0.00 H new ATOM 167 N SER A 13 2.352 8.241 10.424 1.00 0.00 N ATOM 168 CA SER A 13 3.452 9.099 9.976 1.00 0.00 C ATOM 169 C SER A 13 3.942 8.677 8.582 1.00 0.00 C ATOM 170 O SER A 13 3.397 7.757 7.968 1.00 0.00 O ATOM 171 CB SER A 13 4.590 9.064 11.016 1.00 0.00 C ATOM 172 OG SER A 13 4.846 10.352 11.545 1.00 0.00 O ATOM 0 H SER A 13 2.669 7.327 10.747 1.00 0.00 H new ATOM 0 HA SER A 13 3.096 10.126 9.891 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.325 8.383 11.825 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.496 8.672 10.553 1.00 0.00 H new ATOM 0 HG SER A 13 5.571 10.298 12.202 1.00 0.00 H new ATOM 178 N ALA A 14 5.016 9.319 8.100 1.00 0.00 N ATOM 179 CA ALA A 14 5.683 8.974 6.842 1.00 0.00 C ATOM 180 C ALA A 14 6.115 7.485 6.771 1.00 0.00 C ATOM 181 O ALA A 14 6.254 6.926 5.682 1.00 0.00 O ATOM 182 CB ALA A 14 6.875 9.929 6.649 1.00 0.00 C ATOM 0 H ALA A 14 5.451 10.105 8.583 1.00 0.00 H new ATOM 0 HA ALA A 14 4.973 9.097 6.024 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.386 9.689 5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.515 10.957 6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.569 9.818 7.482 1.00 0.00 H new ATOM 188 N GLU A 15 6.287 6.836 7.934 1.00 0.00 N ATOM 189 CA GLU A 15 6.652 5.424 8.062 1.00 0.00 C ATOM 190 C GLU A 15 5.458 4.478 7.890 1.00 0.00 C ATOM 191 O GLU A 15 5.538 3.551 7.084 1.00 0.00 O ATOM 192 CB GLU A 15 7.323 5.176 9.422 1.00 0.00 C ATOM 193 CG GLU A 15 8.251 3.947 9.370 1.00 0.00 C ATOM 194 CD GLU A 15 7.769 2.784 10.249 1.00 0.00 C ATOM 195 OE1 GLU A 15 7.690 2.989 11.478 1.00 0.00 O ATOM 196 OE2 GLU A 15 7.495 1.699 9.685 1.00 0.00 O ATOM 0 H GLU A 15 6.171 7.298 8.836 1.00 0.00 H new ATOM 0 HA GLU A 15 7.350 5.205 7.254 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.897 6.056 9.713 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.559 5.026 10.185 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.331 3.604 8.338 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.251 4.242 9.687 1.00 0.00 H new ATOM 203 N GLU A 16 4.340 4.730 8.593 1.00 0.00 N ATOM 204 CA GLU A 16 3.088 3.966 8.464 1.00 0.00 C ATOM 205 C GLU A 16 2.679 3.833 6.995 1.00 0.00 C ATOM 206 O GLU A 16 2.224 2.773 6.581 1.00 0.00 O ATOM 207 CB GLU A 16 1.957 4.627 9.282 1.00 0.00 C ATOM 208 CG GLU A 16 1.619 3.878 10.584 1.00 0.00 C ATOM 209 CD GLU A 16 0.419 2.929 10.412 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.710 3.428 10.203 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.642 1.700 10.463 1.00 0.00 O ATOM 0 H GLU A 16 4.281 5.483 9.278 1.00 0.00 H new ATOM 0 HA GLU A 16 3.261 2.966 8.862 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.246 5.649 9.525 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.061 4.687 8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.489 3.307 10.909 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.400 4.600 11.371 1.00 0.00 H new ATOM 218 N LEU A 17 2.926 4.868 6.185 1.00 0.00 N ATOM 219 CA LEU A 17 2.723 4.850 4.739 1.00 0.00 C ATOM 220 C LEU A 17 3.578 3.796 4.013 1.00 0.00 C ATOM 221 O LEU A 17 3.055 3.007 3.224 1.00 0.00 O ATOM 222 CB LEU A 17 2.993 6.265 4.194 1.00 0.00 C ATOM 223 CG LEU A 17 1.967 6.701 3.136 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.553 6.790 3.731 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.360 8.070 2.564 1.00 0.00 C ATOM 0 H LEU A 17 3.281 5.761 6.528 1.00 0.00 H new ATOM 0 HA LEU A 17 1.691 4.558 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.981 6.976 5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.992 6.298 3.760 1.00 0.00 H new ATOM 0 HG LEU A 17 1.963 5.951 2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.149 7.101 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.259 5.814 4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.545 7.518 4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.630 8.374 1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.384 8.807 3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.346 8.003 2.104 1.00 0.00 H new ATOM 237 N SER A 18 4.887 3.761 4.292 1.00 0.00 N ATOM 238 CA SER A 18 5.795 2.737 3.761 1.00 0.00 C ATOM 239 C SER A 18 5.381 1.341 4.235 1.00 0.00 C ATOM 240 O SER A 18 5.346 0.407 3.433 1.00 0.00 O ATOM 241 CB SER A 18 7.247 3.026 4.153 1.00 0.00 C ATOM 242 OG SER A 18 7.667 4.245 3.567 1.00 0.00 O ATOM 0 H SER A 18 5.347 4.444 4.894 1.00 0.00 H new ATOM 0 HA SER A 18 5.726 2.767 2.674 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.336 3.083 5.238 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.892 2.212 3.823 1.00 0.00 H new ATOM 0 HG SER A 18 8.596 4.427 3.821 1.00 0.00 H new ATOM 248 N ARG A 19 4.986 1.207 5.511 1.00 0.00 N ATOM 249 CA ARG A 19 4.435 -0.034 6.067 1.00 0.00 C ATOM 250 C ARG A 19 3.155 -0.473 5.344 1.00 0.00 C ATOM 251 O ARG A 19 2.984 -1.663 5.080 1.00 0.00 O ATOM 252 CB ARG A 19 4.210 0.148 7.579 1.00 0.00 C ATOM 253 CG ARG A 19 3.871 -1.155 8.315 1.00 0.00 C ATOM 254 CD ARG A 19 5.057 -2.123 8.305 1.00 0.00 C ATOM 255 NE ARG A 19 4.862 -3.222 9.267 1.00 0.00 N ATOM 256 CZ ARG A 19 5.776 -4.106 9.643 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.990 -4.087 9.143 1.00 0.00 N ATOM 258 NH2 ARG A 19 5.486 -5.024 10.538 1.00 0.00 N ATOM 0 H ARG A 19 5.042 1.966 6.190 1.00 0.00 H new ATOM 0 HA ARG A 19 5.153 -0.839 5.910 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.107 0.581 8.021 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.402 0.863 7.733 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.590 -0.932 9.344 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.009 -1.628 7.844 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.186 -2.533 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.972 -1.583 8.548 1.00 0.00 H new ATOM 0 HE ARG A 19 3.935 -3.311 9.684 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.246 -3.383 8.451 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.677 -4.777 9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.553 -5.060 10.948 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.194 -5.701 10.822 1.00 0.00 H new ATOM 272 N TYR A 20 2.297 0.481 4.970 1.00 0.00 N ATOM 273 CA TYR A 20 1.080 0.265 4.184 1.00 0.00 C ATOM 274 C TYR A 20 1.410 -0.251 2.775 1.00 0.00 C ATOM 275 O TYR A 20 0.804 -1.211 2.295 1.00 0.00 O ATOM 276 CB TYR A 20 0.266 1.574 4.126 1.00 0.00 C ATOM 277 CG TYR A 20 -1.205 1.407 4.441 1.00 0.00 C ATOM 278 CD1 TYR A 20 -2.003 0.573 3.636 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.776 2.077 5.544 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.369 0.416 3.931 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.150 1.944 5.818 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.955 1.127 5.000 1.00 0.00 C ATOM 283 OH TYR A 20 -5.297 1.068 5.220 1.00 0.00 O ATOM 0 H TYR A 20 2.437 1.461 5.216 1.00 0.00 H new ATOM 0 HA TYR A 20 0.478 -0.503 4.670 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.697 2.288 4.828 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.366 2.006 3.130 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.568 0.055 2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.157 2.693 6.179 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.973 -0.253 3.336 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.587 2.468 6.655 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.525 1.618 5.998 1.00 0.00 H new ATOM 293 N TYR A 21 2.413 0.355 2.128 1.00 0.00 N ATOM 294 CA TYR A 21 2.896 -0.034 0.802 1.00 0.00 C ATOM 295 C TYR A 21 3.556 -1.424 0.793 1.00 0.00 C ATOM 296 O TYR A 21 3.361 -2.192 -0.147 1.00 0.00 O ATOM 297 CB TYR A 21 3.849 1.050 0.274 1.00 0.00 C ATOM 298 CG TYR A 21 3.213 1.961 -0.758 1.00 0.00 C ATOM 299 CD1 TYR A 21 3.064 1.500 -2.080 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.782 3.258 -0.412 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.512 2.339 -3.065 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.233 4.106 -1.395 1.00 0.00 C ATOM 303 CZ TYR A 21 2.110 3.650 -2.728 1.00 0.00 C ATOM 304 OH TYR A 21 1.620 4.464 -3.702 1.00 0.00 O ATOM 0 H TYR A 21 2.921 1.147 2.522 1.00 0.00 H new ATOM 0 HA TYR A 21 2.036 -0.115 0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.202 1.652 1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.724 0.571 -0.165 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.375 0.499 -2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.873 3.602 0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.396 1.981 -4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.907 5.101 -1.131 1.00 0.00 H new ATOM 0 HH TYR A 21 1.386 5.333 -3.315 1.00 0.00 H new ATOM 314 N ALA A 22 4.277 -1.790 1.856 1.00 0.00 N ATOM 315 CA ALA A 22 4.889 -3.111 2.016 1.00 0.00 C ATOM 316 C ALA A 22 3.888 -4.225 2.398 1.00 0.00 C ATOM 317 O ALA A 22 4.284 -5.385 2.511 1.00 0.00 O ATOM 318 CB ALA A 22 6.060 -2.990 3.003 1.00 0.00 C ATOM 0 H ALA A 22 4.455 -1.166 2.643 1.00 0.00 H new ATOM 0 HA ALA A 22 5.266 -3.434 1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.528 -3.966 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.794 -2.285 2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.690 -2.633 3.964 1.00 0.00 H new ATOM 324 N SER A 23 2.595 -3.905 2.545 1.00 0.00 N ATOM 325 CA SER A 23 1.528 -4.880 2.799 1.00 0.00 C ATOM 326 C SER A 23 0.850 -5.375 1.513 1.00 0.00 C ATOM 327 O SER A 23 0.333 -6.494 1.481 1.00 0.00 O ATOM 328 CB SER A 23 0.504 -4.268 3.766 1.00 0.00 C ATOM 329 OG SER A 23 0.492 -5.017 4.964 1.00 0.00 O ATOM 0 H SER A 23 2.256 -2.944 2.490 1.00 0.00 H new ATOM 0 HA SER A 23 1.982 -5.761 3.252 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.759 -3.229 3.975 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.487 -4.268 3.313 1.00 0.00 H new ATOM 0 HG SER A 23 -0.159 -4.629 5.586 1.00 0.00 H new ATOM 335 N LEU A 24 0.910 -4.595 0.421 1.00 0.00 N ATOM 336 CA LEU A 24 0.310 -4.984 -0.857 1.00 0.00 C ATOM 337 C LEU A 24 1.006 -6.224 -1.435 1.00 0.00 C ATOM 338 O LEU A 24 0.332 -7.138 -1.904 1.00 0.00 O ATOM 339 CB LEU A 24 0.271 -3.770 -1.816 1.00 0.00 C ATOM 340 CG LEU A 24 1.555 -3.527 -2.654 1.00 0.00 C ATOM 341 CD1 LEU A 24 1.491 -4.247 -4.017 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.905 -2.047 -2.843 1.00 0.00 C ATOM 0 H LEU A 24 1.372 -3.686 0.403 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.727 -5.284 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.567 -3.899 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.068 -2.874 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 24 2.363 -3.959 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.407 -4.053 -4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.384 -5.320 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.636 -3.878 -4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.814 -1.961 -3.439 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.086 -1.542 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.064 -1.584 -1.869 1.00 0.00 H new ATOM 354 N ARG A 25 2.346 -6.280 -1.329 1.00 0.00 N ATOM 355 CA ARG A 25 3.197 -7.370 -1.820 1.00 0.00 C ATOM 356 C ARG A 25 2.902 -8.691 -1.101 1.00 0.00 C ATOM 357 O ARG A 25 3.135 -9.759 -1.659 1.00 0.00 O ATOM 358 CB ARG A 25 4.687 -6.972 -1.698 1.00 0.00 C ATOM 359 CG ARG A 25 5.493 -7.462 -2.913 1.00 0.00 C ATOM 360 CD ARG A 25 6.995 -7.161 -2.794 1.00 0.00 C ATOM 361 NE ARG A 25 7.780 -7.914 -3.797 1.00 0.00 N ATOM 362 CZ ARG A 25 7.930 -7.646 -5.091 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.386 -6.594 -5.657 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.635 -8.440 -5.862 1.00 0.00 N ATOM 0 H ARG A 25 2.883 -5.537 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 25 2.969 -7.535 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.771 -5.888 -1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.106 -7.395 -0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.351 -8.537 -3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.103 -6.991 -3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.165 -6.092 -2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.340 -7.418 -1.793 1.00 0.00 H new ATOM 0 HE ARG A 25 8.267 -8.742 -3.453 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.825 -5.948 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.524 -6.422 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.075 -9.273 -5.470 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.743 -8.224 -6.853 1.00 0.00 H new ATOM 378 N HIS A 26 2.352 -8.602 0.115 1.00 0.00 N ATOM 379 CA HIS A 26 1.922 -9.733 0.923 1.00 0.00 C ATOM 380 C HIS A 26 0.555 -10.247 0.455 1.00 0.00 C ATOM 381 O HIS A 26 0.447 -11.401 0.043 1.00 0.00 O ATOM 382 CB HIS A 26 1.918 -9.314 2.402 1.00 0.00 C ATOM 383 CG HIS A 26 1.960 -10.474 3.366 1.00 0.00 C ATOM 384 ND1 HIS A 26 1.308 -10.541 4.577 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.707 -11.615 3.232 1.00 0.00 C ATOM 386 CE1 HIS A 26 1.656 -11.703 5.155 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.504 -12.390 4.375 1.00 0.00 N ATOM 0 H HIS A 26 2.191 -7.705 0.574 1.00 0.00 H new ATOM 0 HA HIS A 26 2.618 -10.564 0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.776 -8.668 2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.024 -8.722 2.599 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.339 -11.869 2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.301 -12.039 6.118 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.919 -13.300 4.577 1.00 0.00 H new ATOM 395 N TYR A 27 -0.466 -9.375 0.443 1.00 0.00 N ATOM 396 CA TYR A 27 -1.799 -9.682 -0.092 1.00 0.00 C ATOM 397 C TYR A 27 -1.750 -10.229 -1.531 1.00 0.00 C ATOM 398 O TYR A 27 -2.504 -11.141 -1.862 1.00 0.00 O ATOM 399 CB TYR A 27 -2.706 -8.439 0.006 1.00 0.00 C ATOM 400 CG TYR A 27 -3.687 -8.300 -1.147 1.00 0.00 C ATOM 401 CD1 TYR A 27 -3.300 -7.583 -2.296 1.00 0.00 C ATOM 402 CD2 TYR A 27 -4.918 -8.984 -1.125 1.00 0.00 C ATOM 403 CE1 TYR A 27 -4.134 -7.558 -3.428 1.00 0.00 C ATOM 404 CE2 TYR A 27 -5.761 -8.956 -2.254 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.364 -8.247 -3.410 1.00 0.00 C ATOM 406 OH TYR A 27 -6.153 -8.242 -4.518 1.00 0.00 O ATOM 0 H TYR A 27 -0.386 -8.426 0.809 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.223 -10.479 0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.264 -8.481 0.942 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.081 -7.547 0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.360 -7.051 -2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.216 -9.530 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.833 -7.012 -4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.708 -9.475 -2.236 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.965 -8.763 -4.344 1.00 0.00 H new ATOM 416 N LEU A 28 -0.845 -9.717 -2.375 1.00 0.00 N ATOM 417 CA LEU A 28 -0.624 -10.227 -3.730 1.00 0.00 C ATOM 418 C LEU A 28 -0.344 -11.737 -3.697 1.00 0.00 C ATOM 419 O LEU A 28 -0.953 -12.497 -4.445 1.00 0.00 O ATOM 420 CB LEU A 28 0.469 -9.376 -4.424 1.00 0.00 C ATOM 421 CG LEU A 28 1.725 -10.079 -4.986 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.421 -10.872 -6.265 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.840 -9.057 -5.262 1.00 0.00 C ATOM 0 H LEU A 28 -0.242 -8.931 -2.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.523 -10.123 -4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.004 -8.841 -5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.805 -8.626 -3.708 1.00 0.00 H new ATOM 0 HG LEU A 28 2.059 -10.785 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.334 -11.349 -6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.673 -11.635 -6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.040 -10.196 -7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.716 -9.572 -5.657 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.490 -8.325 -5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.105 -8.549 -4.335 1.00 0.00 H new ATOM 435 N ASN A 29 0.541 -12.185 -2.802 1.00 0.00 N ATOM 436 CA ASN A 29 0.907 -13.591 -2.696 1.00 0.00 C ATOM 437 C ASN A 29 -0.263 -14.442 -2.179 1.00 0.00 C ATOM 438 O ASN A 29 -0.336 -15.622 -2.497 1.00 0.00 O ATOM 439 CB ASN A 29 2.154 -13.721 -1.797 1.00 0.00 C ATOM 440 CG ASN A 29 3.216 -14.670 -2.344 1.00 0.00 C ATOM 441 OD1 ASN A 29 3.225 -15.073 -3.499 1.00 0.00 O ATOM 442 ND2 ASN A 29 4.188 -15.011 -1.522 1.00 0.00 N ATOM 0 H ASN A 29 1.020 -11.581 -2.134 1.00 0.00 H new ATOM 0 HA ASN A 29 1.147 -13.974 -3.688 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.597 -12.734 -1.663 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.844 -14.068 -0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.946 -15.610 -1.849 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.182 -14.676 -0.559 1.00 0.00 H new ATOM 449 N LEU A 30 -1.212 -13.827 -1.460 1.00 0.00 N ATOM 450 CA LEU A 30 -2.480 -14.427 -1.039 1.00 0.00 C ATOM 451 C LEU A 30 -3.469 -14.668 -2.198 1.00 0.00 C ATOM 452 O LEU A 30 -4.499 -15.312 -1.996 1.00 0.00 O ATOM 453 CB LEU A 30 -3.121 -13.539 0.053 1.00 0.00 C ATOM 454 CG LEU A 30 -3.096 -14.124 1.472 1.00 0.00 C ATOM 455 CD1 LEU A 30 -3.785 -13.146 2.442 1.00 0.00 C ATOM 456 CD2 LEU A 30 -3.770 -15.500 1.538 1.00 0.00 C ATOM 0 H LEU A 30 -1.111 -12.862 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.253 -15.416 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.607 -12.578 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.157 -13.343 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.054 -14.261 1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.768 -13.561 3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.257 -12.192 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.818 -12.992 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.729 -15.876 2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.810 -15.411 1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.250 -16.192 0.876 1.00 0.00 H new ATOM 468 N VAL A 31 -3.163 -14.179 -3.407 1.00 0.00 N ATOM 469 CA VAL A 31 -3.918 -14.423 -4.647 1.00 0.00 C ATOM 470 C VAL A 31 -3.133 -15.333 -5.608 1.00 0.00 C ATOM 471 O VAL A 31 -3.686 -15.821 -6.591 1.00 0.00 O ATOM 472 CB VAL A 31 -4.304 -13.064 -5.276 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.937 -13.176 -6.672 1.00 0.00 C ATOM 474 CG2 VAL A 31 -5.273 -12.286 -4.362 1.00 0.00 C ATOM 0 H VAL A 31 -2.352 -13.579 -3.556 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.838 -14.962 -4.422 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.360 -12.530 -5.385 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.179 -12.180 -7.043 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.234 -13.656 -7.353 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.848 -13.772 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.528 -11.334 -4.828 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.180 -12.871 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.796 -12.102 -3.399 1.00 0.00 H new ATOM 484 N THR A 32 -1.870 -15.635 -5.294 1.00 0.00 N ATOM 485 CA THR A 32 -0.963 -16.423 -6.135 1.00 0.00 C ATOM 486 C THR A 32 -0.444 -17.623 -5.323 1.00 0.00 C ATOM 487 O THR A 32 -1.034 -17.978 -4.303 1.00 0.00 O ATOM 488 CB THR A 32 0.138 -15.514 -6.736 1.00 0.00 C ATOM 489 OG1 THR A 32 -0.390 -14.256 -7.103 1.00 0.00 O ATOM 490 CG2 THR A 32 0.765 -16.092 -8.016 1.00 0.00 C ATOM 0 H THR A 32 -1.437 -15.329 -4.422 1.00 0.00 H new ATOM 0 HA THR A 32 -1.483 -16.840 -6.998 1.00 0.00 H new ATOM 0 HB THR A 32 0.891 -15.434 -5.952 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.532 -13.714 -6.299 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.529 -15.409 -8.388 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.219 -17.058 -7.795 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.008 -16.220 -8.774 1.00 0.00 H new ATOM 498 N ARG A 33 0.609 -18.310 -5.795 1.00 0.00 N ATOM 499 CA ARG A 33 1.217 -19.473 -5.120 1.00 0.00 C ATOM 500 C ARG A 33 0.166 -20.527 -4.709 1.00 0.00 C ATOM 501 O ARG A 33 0.130 -21.028 -3.588 1.00 0.00 O ATOM 502 CB ARG A 33 2.112 -18.959 -3.964 1.00 0.00 C ATOM 503 CG ARG A 33 3.417 -19.757 -3.799 1.00 0.00 C ATOM 504 CD ARG A 33 3.284 -21.012 -2.926 1.00 0.00 C ATOM 505 NE ARG A 33 3.981 -22.168 -3.517 1.00 0.00 N ATOM 506 CZ ARG A 33 3.910 -23.422 -3.091 1.00 0.00 C ATOM 507 NH1 ARG A 33 3.214 -23.742 -2.021 1.00 0.00 N ATOM 508 NH2 ARG A 33 4.541 -24.372 -3.744 1.00 0.00 N ATOM 0 H ARG A 33 1.071 -18.070 -6.672 1.00 0.00 H new ATOM 0 HA ARG A 33 1.859 -20.018 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.356 -17.911 -4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.549 -19.002 -3.032 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.776 -20.051 -4.785 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.175 -19.105 -3.365 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.691 -20.810 -1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.229 -21.253 -2.794 1.00 0.00 H new ATOM 0 HE ARG A 33 4.572 -21.987 -4.328 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.716 -23.019 -1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.173 -24.713 -1.711 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.084 -24.144 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.488 -25.337 -3.418 1.00 0.00 H new