USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 1 GLY N :NH3+ -117:sc= 0.156 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HE2:sc= -6.25 K(o=-6.2,f=-4.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.41 K(o=-0.41,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.34! USER MOD Single : A 23 HIS : no HD1:sc= -0.0941 X(o=-0.094,f=-0.0036) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.244 -1.293 -5.673 1.00 0.00 N ATOM 2 CA GLY A 1 -16.514 -2.596 -5.001 1.00 0.00 C ATOM 3 C GLY A 1 -15.684 -2.681 -3.709 1.00 0.00 C ATOM 4 O GLY A 1 -14.981 -1.753 -3.362 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.120 -0.733 -5.710 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.521 -0.770 -5.139 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.902 -1.465 -6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.576 -2.687 -4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.259 -3.421 -5.666 1.00 0.00 H new ATOM 10 N TRP A 2 -15.750 -3.778 -2.989 1.00 0.00 N ATOM 11 CA TRP A 2 -14.955 -3.885 -1.733 1.00 0.00 C ATOM 12 C TRP A 2 -13.571 -4.466 -2.031 1.00 0.00 C ATOM 13 O TRP A 2 -12.579 -4.055 -1.463 1.00 0.00 O ATOM 14 CB TRP A 2 -15.754 -4.832 -0.838 1.00 0.00 C ATOM 15 CG TRP A 2 -16.536 -4.037 0.157 1.00 0.00 C ATOM 16 CD1 TRP A 2 -16.503 -4.220 1.497 1.00 0.00 C ATOM 17 CD2 TRP A 2 -17.464 -2.939 -0.082 1.00 0.00 C ATOM 18 NE1 TRP A 2 -17.351 -3.306 2.095 1.00 0.00 N ATOM 19 CE2 TRP A 2 -17.967 -2.494 1.164 1.00 0.00 C ATOM 20 CE3 TRP A 2 -17.913 -2.293 -1.250 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -18.883 -1.444 1.248 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -18.836 -1.236 -1.168 1.00 0.00 C ATOM 23 CH2 TRP A 2 -19.320 -0.812 0.079 1.00 0.00 C ATOM 0 H TRP A 2 -16.316 -4.595 -3.218 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.796 -2.916 -1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -16.427 -5.440 -1.443 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.081 -5.517 -0.323 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.911 -4.960 2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.503 -3.240 3.101 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.546 -2.612 -2.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -19.252 -1.121 2.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -19.175 -0.748 -2.070 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -20.029 0.001 0.136 1.00 0.00 H new ATOM 34 N GLY A 3 -13.497 -5.421 -2.918 1.00 0.00 N ATOM 35 CA GLY A 3 -12.176 -6.028 -3.250 1.00 0.00 C ATOM 36 C GLY A 3 -11.159 -4.919 -3.526 1.00 0.00 C ATOM 37 O GLY A 3 -10.002 -5.022 -3.169 1.00 0.00 O ATOM 0 H GLY A 3 -14.293 -5.807 -3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.834 -6.653 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.270 -6.675 -4.122 1.00 0.00 H new ATOM 41 N SER A 4 -11.581 -3.860 -4.161 1.00 0.00 N ATOM 42 CA SER A 4 -10.637 -2.745 -4.460 1.00 0.00 C ATOM 43 C SER A 4 -9.837 -2.381 -3.206 1.00 0.00 C ATOM 44 O SER A 4 -8.752 -2.876 -2.993 1.00 0.00 O ATOM 45 CB SER A 4 -11.523 -1.578 -4.890 1.00 0.00 C ATOM 46 OG SER A 4 -11.540 -1.500 -6.310 1.00 0.00 O ATOM 0 H SER A 4 -12.538 -3.718 -4.486 1.00 0.00 H new ATOM 0 HA SER A 4 -9.914 -3.011 -5.232 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.535 -1.715 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.147 -0.646 -4.467 1.00 0.00 H new ATOM 0 HG SER A 4 -12.109 -0.753 -6.590 1.00 0.00 H new ATOM 52 N PHE A 5 -10.373 -1.516 -2.382 1.00 0.00 N ATOM 53 CA PHE A 5 -9.661 -1.105 -1.136 1.00 0.00 C ATOM 54 C PHE A 5 -8.873 -2.280 -0.555 1.00 0.00 C ATOM 55 O PHE A 5 -7.719 -2.150 -0.211 1.00 0.00 O ATOM 56 CB PHE A 5 -10.767 -0.674 -0.173 1.00 0.00 C ATOM 57 CG PHE A 5 -11.343 0.645 -0.628 1.00 0.00 C ATOM 58 CD1 PHE A 5 -10.775 1.848 -0.188 1.00 0.00 C ATOM 59 CD2 PHE A 5 -12.448 0.666 -1.490 1.00 0.00 C ATOM 60 CE1 PHE A 5 -11.311 3.071 -0.611 1.00 0.00 C ATOM 61 CE2 PHE A 5 -12.984 1.889 -1.913 1.00 0.00 C ATOM 62 CZ PHE A 5 -12.416 3.093 -1.473 1.00 0.00 C ATOM 0 H PHE A 5 -11.282 -1.074 -2.522 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.942 -0.306 -1.320 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.549 -1.432 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.368 -0.580 0.837 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.924 1.832 0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.886 -0.261 -1.828 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.872 3.998 -0.273 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.835 1.905 -2.578 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.829 4.036 -1.798 1.00 0.00 H new ATOM 72 N PHE A 6 -9.477 -3.428 -0.452 1.00 0.00 N ATOM 73 CA PHE A 6 -8.736 -4.595 0.100 1.00 0.00 C ATOM 74 C PHE A 6 -7.332 -4.642 -0.507 1.00 0.00 C ATOM 75 O PHE A 6 -6.358 -4.291 0.131 1.00 0.00 O ATOM 76 CB PHE A 6 -9.548 -5.822 -0.315 1.00 0.00 C ATOM 77 CG PHE A 6 -10.388 -6.288 0.850 1.00 0.00 C ATOM 78 CD1 PHE A 6 -9.801 -6.470 2.108 1.00 0.00 C ATOM 79 CD2 PHE A 6 -11.756 -6.538 0.672 1.00 0.00 C ATOM 80 CE1 PHE A 6 -10.580 -6.902 3.190 1.00 0.00 C ATOM 81 CE2 PHE A 6 -12.536 -6.971 1.753 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.948 -7.153 3.012 1.00 0.00 C ATOM 0 H PHE A 6 -10.443 -3.609 -0.723 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.620 -4.544 1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.187 -5.578 -1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.880 -6.621 -0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.747 -6.277 2.245 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.209 -6.397 -0.298 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.127 -7.041 4.160 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.590 -7.164 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.549 -7.487 3.845 1.00 0.00 H new ATOM 92 N LYS A 7 -7.221 -5.053 -1.739 1.00 0.00 N ATOM 93 CA LYS A 7 -5.878 -5.099 -2.378 1.00 0.00 C ATOM 94 C LYS A 7 -5.476 -3.699 -2.833 1.00 0.00 C ATOM 95 O LYS A 7 -4.355 -3.272 -2.646 1.00 0.00 O ATOM 96 CB LYS A 7 -6.031 -6.040 -3.574 1.00 0.00 C ATOM 97 CG LYS A 7 -5.923 -7.491 -3.100 1.00 0.00 C ATOM 98 CD LYS A 7 -7.082 -7.805 -2.151 1.00 0.00 C ATOM 99 CE LYS A 7 -7.040 -9.285 -1.766 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.181 -9.343 -0.551 1.00 0.00 N ATOM 0 H LYS A 7 -7.997 -5.357 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.103 -5.448 -1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.993 -5.875 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.260 -5.830 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.946 -8.167 -3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.971 -7.650 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.013 -7.184 -1.258 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.032 -7.570 -2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.040 -9.668 -1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.625 -9.891 -2.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.104 -10.328 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.234 -8.979 -0.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.604 -8.763 0.201 1.00 0.00 H new ATOM 114 N LYS A 8 -6.385 -2.975 -3.417 1.00 0.00 N ATOM 115 CA LYS A 8 -6.054 -1.597 -3.865 1.00 0.00 C ATOM 116 C LYS A 8 -5.459 -0.814 -2.695 1.00 0.00 C ATOM 117 O LYS A 8 -4.423 -0.189 -2.815 1.00 0.00 O ATOM 118 CB LYS A 8 -7.386 -0.987 -4.302 1.00 0.00 C ATOM 119 CG LYS A 8 -7.124 0.187 -5.247 1.00 0.00 C ATOM 120 CD LYS A 8 -6.859 -0.342 -6.659 1.00 0.00 C ATOM 121 CE LYS A 8 -5.812 0.537 -7.346 1.00 0.00 C ATOM 122 NZ LYS A 8 -5.566 -0.116 -8.661 1.00 0.00 N ATOM 0 H LYS A 8 -7.341 -3.277 -3.604 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.324 -1.581 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.997 -1.740 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.946 -0.648 -3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.982 0.860 -5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.269 0.765 -4.897 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.509 -1.373 -6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.783 -0.344 -7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.175 1.557 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.897 0.595 -6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.858 0.429 -9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.215 -1.083 -8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.453 -0.151 -9.203 1.00 0.00 H new ATOM 136 N ALA A 9 -6.095 -0.855 -1.552 1.00 0.00 N ATOM 137 CA ALA A 9 -5.540 -0.113 -0.381 1.00 0.00 C ATOM 138 C ALA A 9 -4.355 -0.884 0.196 1.00 0.00 C ATOM 139 O ALA A 9 -3.318 -0.319 0.485 1.00 0.00 O ATOM 140 CB ALA A 9 -6.678 -0.022 0.636 1.00 0.00 C ATOM 0 H ALA A 9 -6.963 -1.363 -1.380 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.182 0.880 -0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.333 0.513 1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.519 0.512 0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.994 -1.026 0.919 1.00 0.00 H new ATOM 146 N ALA A 10 -4.488 -2.174 0.355 1.00 0.00 N ATOM 147 CA ALA A 10 -3.350 -2.965 0.897 1.00 0.00 C ATOM 148 C ALA A 10 -2.144 -2.814 -0.029 1.00 0.00 C ATOM 149 O ALA A 10 -1.035 -2.576 0.409 1.00 0.00 O ATOM 150 CB ALA A 10 -3.840 -4.412 0.918 1.00 0.00 C ATOM 0 H ALA A 10 -5.328 -2.709 0.135 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.043 -2.636 1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.052 -5.057 1.307 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.720 -4.489 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.097 -4.724 -0.094 1.00 0.00 H new ATOM 156 N HIS A 11 -2.357 -2.934 -1.310 1.00 0.00 N ATOM 157 CA HIS A 11 -1.231 -2.782 -2.270 1.00 0.00 C ATOM 158 C HIS A 11 -0.788 -1.319 -2.314 1.00 0.00 C ATOM 159 O HIS A 11 0.382 -1.018 -2.452 1.00 0.00 O ATOM 160 CB HIS A 11 -1.799 -3.214 -3.622 1.00 0.00 C ATOM 161 CG HIS A 11 -2.087 -4.690 -3.598 1.00 0.00 C ATOM 162 ND1 HIS A 11 -1.603 -5.554 -4.567 1.00 0.00 N ATOM 163 CD2 HIS A 11 -2.807 -5.469 -2.726 1.00 0.00 C ATOM 164 CE1 HIS A 11 -2.034 -6.791 -4.260 1.00 0.00 C ATOM 165 NE2 HIS A 11 -2.772 -6.796 -3.147 1.00 0.00 N ATOM 0 H HIS A 11 -3.264 -3.131 -1.733 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.360 -3.376 -1.992 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.711 -2.658 -3.839 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.089 -2.984 -4.417 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -1.025 -5.299 -5.368 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.322 -5.108 -1.848 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.810 -7.672 -4.843 1.00 0.00 H new ATOM 173 N VAL A 12 -1.713 -0.403 -2.189 1.00 0.00 N ATOM 174 CA VAL A 12 -1.336 1.039 -2.216 1.00 0.00 C ATOM 175 C VAL A 12 -0.670 1.423 -0.894 1.00 0.00 C ATOM 176 O VAL A 12 0.392 2.013 -0.871 1.00 0.00 O ATOM 177 CB VAL A 12 -2.653 1.795 -2.402 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.469 3.260 -1.998 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.076 1.725 -3.871 1.00 0.00 C ATOM 0 H VAL A 12 -2.708 -0.591 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.627 1.271 -3.011 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.421 1.340 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.409 3.795 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.167 3.314 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.700 3.716 -2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.014 2.263 -4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.305 2.179 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.210 0.683 -4.162 1.00 0.00 H new ATOM 189 N GLY A 13 -1.281 1.086 0.209 1.00 0.00 N ATOM 190 CA GLY A 13 -0.679 1.426 1.527 1.00 0.00 C ATOM 191 C GLY A 13 0.615 0.631 1.709 1.00 0.00 C ATOM 192 O GLY A 13 1.563 1.095 2.309 1.00 0.00 O ATOM 0 H GLY A 13 -2.171 0.590 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.474 2.495 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.378 1.194 2.330 1.00 0.00 H new ATOM 196 N LYS A 14 0.661 -0.567 1.189 1.00 0.00 N ATOM 197 CA LYS A 14 1.896 -1.391 1.327 1.00 0.00 C ATOM 198 C LYS A 14 2.992 -0.851 0.405 1.00 0.00 C ATOM 199 O LYS A 14 4.092 -0.564 0.836 1.00 0.00 O ATOM 200 CB LYS A 14 1.482 -2.800 0.901 1.00 0.00 C ATOM 201 CG LYS A 14 2.686 -3.738 0.999 1.00 0.00 C ATOM 202 CD LYS A 14 2.579 -4.821 -0.076 1.00 0.00 C ATOM 203 CE LYS A 14 1.827 -6.030 0.487 1.00 0.00 C ATOM 204 NZ LYS A 14 2.873 -6.854 1.156 1.00 0.00 N ATOM 0 H LYS A 14 -0.102 -1.009 0.676 1.00 0.00 H new ATOM 0 HA LYS A 14 2.295 -1.374 2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.674 -3.161 1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.101 -2.785 -0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.610 -3.175 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.725 -4.195 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.058 -4.430 -0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.574 -5.120 -0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.055 -5.722 1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.330 -6.590 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.435 -7.703 1.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.590 -7.138 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.324 -6.297 1.909 1.00 0.00 H new ATOM 218 N HIS A 15 2.701 -0.708 -0.858 1.00 0.00 N ATOM 219 CA HIS A 15 3.726 -0.183 -1.805 1.00 0.00 C ATOM 220 C HIS A 15 4.136 1.235 -1.400 1.00 0.00 C ATOM 221 O HIS A 15 5.292 1.603 -1.474 1.00 0.00 O ATOM 222 CB HIS A 15 3.040 -0.175 -3.170 1.00 0.00 C ATOM 223 CG HIS A 15 4.059 0.087 -4.243 1.00 0.00 C ATOM 224 ND1 HIS A 15 4.667 1.323 -4.400 1.00 0.00 N ATOM 225 CD2 HIS A 15 4.589 -0.717 -5.222 1.00 0.00 C ATOM 226 CE1 HIS A 15 5.518 1.228 -5.437 1.00 0.00 C ATOM 227 NE2 HIS A 15 5.510 0.006 -5.975 1.00 0.00 N ATOM 0 H HIS A 15 1.798 -0.932 -1.276 1.00 0.00 H new ATOM 0 HA HIS A 15 4.633 -0.788 -1.812 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.548 -1.131 -3.347 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.265 0.591 -3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.331 -1.753 -5.383 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.133 2.042 -5.792 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.060 -0.326 -6.767 1.00 0.00 H new ATOM 235 N VAL A 16 3.196 2.033 -0.972 1.00 0.00 N ATOM 236 CA VAL A 16 3.533 3.427 -0.561 1.00 0.00 C ATOM 237 C VAL A 16 4.280 3.417 0.774 1.00 0.00 C ATOM 238 O VAL A 16 5.303 4.054 0.928 1.00 0.00 O ATOM 239 CB VAL A 16 2.184 4.133 -0.416 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.385 5.481 0.279 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.576 4.361 -1.802 1.00 0.00 C ATOM 0 H VAL A 16 2.211 1.781 -0.889 1.00 0.00 H new ATOM 0 HA VAL A 16 4.179 3.927 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 16 1.513 3.514 0.179 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.424 5.984 0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.818 5.320 1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.057 6.100 -0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.615 4.864 -1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.248 4.980 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.432 3.401 -2.299 1.00 0.00 H new ATOM 251 N GLY A 17 3.779 2.698 1.741 1.00 0.00 N ATOM 252 CA GLY A 17 4.462 2.648 3.064 1.00 0.00 C ATOM 253 C GLY A 17 5.887 2.122 2.882 1.00 0.00 C ATOM 254 O GLY A 17 6.832 2.658 3.426 1.00 0.00 O ATOM 0 H GLY A 17 2.926 2.143 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.484 3.642 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.909 2.003 3.747 1.00 0.00 H new ATOM 258 N LYS A 18 6.050 1.075 2.120 1.00 0.00 N ATOM 259 CA LYS A 18 7.416 0.518 1.904 1.00 0.00 C ATOM 260 C LYS A 18 8.242 1.467 1.030 1.00 0.00 C ATOM 261 O LYS A 18 9.384 1.762 1.324 1.00 0.00 O ATOM 262 CB LYS A 18 7.191 -0.813 1.186 1.00 0.00 C ATOM 263 CG LYS A 18 7.331 -1.964 2.185 1.00 0.00 C ATOM 264 CD LYS A 18 6.776 -3.248 1.567 1.00 0.00 C ATOM 265 CE LYS A 18 7.600 -4.444 2.047 1.00 0.00 C ATOM 266 NZ LYS A 18 7.403 -5.490 1.004 1.00 0.00 N ATOM 0 H LYS A 18 5.298 0.582 1.638 1.00 0.00 H new ATOM 0 HA LYS A 18 7.963 0.390 2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.200 -0.830 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.914 -0.929 0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.378 -2.101 2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.794 -1.729 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.731 -3.377 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.808 -3.184 0.479 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.653 -4.182 2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.261 -4.791 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.938 -6.343 1.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.392 -5.724 0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.741 -5.134 0.087 1.00 0.00 H new ATOM 280 N ALA A 19 7.672 1.948 -0.040 1.00 0.00 N ATOM 281 CA ALA A 19 8.423 2.876 -0.932 1.00 0.00 C ATOM 282 C ALA A 19 8.634 4.224 -0.236 1.00 0.00 C ATOM 283 O ALA A 19 9.595 4.923 -0.495 1.00 0.00 O ATOM 284 CB ALA A 19 7.534 3.045 -2.166 1.00 0.00 C ATOM 0 H ALA A 19 6.718 1.739 -0.335 1.00 0.00 H new ATOM 0 HA ALA A 19 9.410 2.493 -1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.019 3.717 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.376 2.075 -2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.573 3.464 -1.867 1.00 0.00 H new ATOM 290 N ALA A 20 7.744 4.597 0.643 1.00 0.00 N ATOM 291 CA ALA A 20 7.895 5.902 1.349 1.00 0.00 C ATOM 292 C ALA A 20 8.546 5.700 2.721 1.00 0.00 C ATOM 293 O ALA A 20 9.225 6.570 3.229 1.00 0.00 O ATOM 294 CB ALA A 20 6.470 6.434 1.506 1.00 0.00 C ATOM 0 H ALA A 20 6.920 4.055 0.903 1.00 0.00 H new ATOM 0 HA ALA A 20 8.533 6.593 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.495 7.396 2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.018 6.559 0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.880 5.727 2.089 1.00 0.00 H new ATOM 300 N LEU A 21 8.344 4.563 3.330 1.00 0.00 N ATOM 301 CA LEU A 21 8.952 4.318 4.669 1.00 0.00 C ATOM 302 C LEU A 21 10.083 3.292 4.560 1.00 0.00 C ATOM 303 O LEU A 21 11.174 3.504 5.052 1.00 0.00 O ATOM 304 CB LEU A 21 7.812 3.770 5.528 1.00 0.00 C ATOM 305 CG LEU A 21 7.981 4.254 6.969 1.00 0.00 C ATOM 306 CD1 LEU A 21 6.703 3.963 7.759 1.00 0.00 C ATOM 307 CD2 LEU A 21 9.157 3.520 7.617 1.00 0.00 C ATOM 0 H LEU A 21 7.785 3.795 2.959 1.00 0.00 H new ATOM 0 HA LEU A 21 9.386 5.222 5.095 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.852 4.102 5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.810 2.680 5.497 1.00 0.00 H new ATOM 0 HG LEU A 21 8.174 5.327 6.972 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.824 4.308 8.786 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.864 4.483 7.298 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.510 2.890 7.757 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.279 3.864 8.644 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.963 2.447 7.614 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.068 3.725 7.055 1.00 0.00 H new ATOM 319 N THR A 22 9.833 2.182 3.923 1.00 0.00 N ATOM 320 CA THR A 22 10.896 1.145 3.787 1.00 0.00 C ATOM 321 C THR A 22 11.895 1.546 2.697 1.00 0.00 C ATOM 322 O THR A 22 12.883 0.876 2.473 1.00 0.00 O ATOM 323 CB THR A 22 10.157 -0.135 3.394 1.00 0.00 C ATOM 324 OG1 THR A 22 9.154 -0.415 4.361 1.00 0.00 O ATOM 325 CG2 THR A 22 11.146 -1.298 3.328 1.00 0.00 C ATOM 0 H THR A 22 8.939 1.947 3.491 1.00 0.00 H new ATOM 0 HA THR A 22 11.467 1.019 4.707 1.00 0.00 H new ATOM 0 HB THR A 22 9.693 -0.003 2.417 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.014 -1.383 4.416 1.00 0.00 H new ATOM 0 HG21 THR A 22 10.618 -2.209 3.048 1.00 0.00 H new ATOM 0 HG22 THR A 22 11.914 -1.081 2.586 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.613 -1.434 4.304 1.00 0.00 H new ATOM 333 N HIS A 23 11.645 2.631 2.016 1.00 0.00 N ATOM 334 CA HIS A 23 12.583 3.067 0.942 1.00 0.00 C ATOM 335 C HIS A 23 13.025 4.513 1.176 1.00 0.00 C ATOM 336 O HIS A 23 14.197 4.799 1.325 1.00 0.00 O ATOM 337 CB HIS A 23 11.781 2.953 -0.354 1.00 0.00 C ATOM 338 CG HIS A 23 12.650 2.366 -1.432 1.00 0.00 C ATOM 339 ND1 HIS A 23 12.148 1.517 -2.407 1.00 0.00 N ATOM 340 CD2 HIS A 23 13.990 2.495 -1.702 1.00 0.00 C ATOM 341 CE1 HIS A 23 13.170 1.171 -3.209 1.00 0.00 C ATOM 342 NE2 HIS A 23 14.316 1.740 -2.824 1.00 0.00 N ATOM 0 H HIS A 23 10.834 3.233 2.156 1.00 0.00 H new ATOM 0 HA HIS A 23 13.489 2.461 0.916 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.904 2.325 -0.197 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.420 3.935 -0.658 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.685 3.092 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.076 0.513 -4.061 1.00 0.00 H new ATOM 0 HE2 HIS A 23 15.233 1.642 -3.259 1.00 0.00 H new ATOM 350 N TYR A 24 12.097 5.430 1.211 1.00 0.00 N ATOM 351 CA TYR A 24 12.468 6.858 1.434 1.00 0.00 C ATOM 352 C TYR A 24 13.516 6.964 2.546 1.00 0.00 C ATOM 353 O TYR A 24 14.344 7.853 2.549 1.00 0.00 O ATOM 354 CB TYR A 24 11.168 7.545 1.855 1.00 0.00 C ATOM 355 CG TYR A 24 11.177 8.976 1.375 1.00 0.00 C ATOM 356 CD1 TYR A 24 10.828 9.273 0.051 1.00 0.00 C ATOM 357 CD2 TYR A 24 11.534 10.007 2.253 1.00 0.00 C ATOM 358 CE1 TYR A 24 10.836 10.602 -0.395 1.00 0.00 C ATOM 359 CE2 TYR A 24 11.542 11.336 1.809 1.00 0.00 C ATOM 360 CZ TYR A 24 11.194 11.633 0.484 1.00 0.00 C ATOM 361 OH TYR A 24 11.201 12.941 0.045 1.00 0.00 O ATOM 0 H TYR A 24 11.099 5.253 1.095 1.00 0.00 H new ATOM 0 HA TYR A 24 12.901 7.316 0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.312 7.015 1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.063 7.515 2.939 1.00 0.00 H new ATOM 0 HD1 TYR A 24 10.553 8.478 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.803 9.778 3.273 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.566 10.831 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 24 11.816 12.131 2.487 1.00 0.00 H new ATOM 0 HH TYR A 24 11.471 13.531 0.779 1.00 0.00 H new ATOM 371 N LEU A 25 13.486 6.063 3.491 1.00 0.00 N ATOM 372 CA LEU A 25 14.480 6.114 4.601 1.00 0.00 C ATOM 373 C LEU A 25 15.360 4.861 4.581 1.00 0.00 C ATOM 374 O LEU A 25 15.365 4.118 3.620 1.00 0.00 O ATOM 375 CB LEU A 25 13.644 6.164 5.880 1.00 0.00 C ATOM 376 CG LEU A 25 13.409 7.622 6.280 1.00 0.00 C ATOM 377 CD1 LEU A 25 11.954 7.999 5.999 1.00 0.00 C ATOM 378 CD2 LEU A 25 13.701 7.794 7.772 1.00 0.00 C ATOM 0 H LEU A 25 12.817 5.295 3.542 1.00 0.00 H new ATOM 0 HA LEU A 25 15.148 6.971 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.690 5.661 5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.156 5.634 6.683 1.00 0.00 H new ATOM 0 HG LEU A 25 14.070 8.269 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.786 9.038 6.284 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.745 7.876 4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.293 7.353 6.576 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.534 8.832 8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.040 7.148 8.349 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.738 7.525 7.973 1.00 0.00 H new HETATM 390 N NH2 A 26 16.109 4.592 5.615 1.00 0.00 N TER 393 NH2 A 26