USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 1 GLU N :NH3+ 148:sc= 0.0242 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc=-0.00565 X(o=-0.0057,f=-0.31) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.140 4.470 2.957 1.00 0.00 N ATOM 2 CA GLU A 1 11.919 5.246 3.336 1.00 0.00 C ATOM 3 C GLU A 1 10.671 4.358 3.241 1.00 0.00 C ATOM 4 O GLU A 1 10.739 3.215 2.825 1.00 0.00 O ATOM 5 CB GLU A 1 11.840 6.391 2.320 1.00 0.00 C ATOM 6 CG GLU A 1 12.271 7.700 2.988 1.00 0.00 C ATOM 7 CD GLU A 1 11.309 8.819 2.582 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.300 8.976 3.250 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.597 9.497 1.609 1.00 0.00 O ATOM 0 H1 GLU A 1 13.829 5.105 2.507 1.00 0.00 H new ATOM 0 H2 GLU A 1 13.562 4.049 3.809 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.879 3.715 2.291 1.00 0.00 H new ATOM 0 HA GLU A 1 11.970 5.613 4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.483 6.178 1.466 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.823 6.483 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.275 7.584 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.288 7.955 2.691 1.00 0.00 H new ATOM 18 N CYS A 2 9.531 4.876 3.627 1.00 0.00 N ATOM 19 CA CYS A 2 8.274 4.066 3.563 1.00 0.00 C ATOM 20 C CYS A 2 7.872 3.807 2.105 1.00 0.00 C ATOM 21 O CYS A 2 8.276 4.516 1.202 1.00 0.00 O ATOM 22 CB CYS A 2 7.208 4.907 4.274 1.00 0.00 C ATOM 23 SG CYS A 2 6.974 6.478 3.401 1.00 0.00 S ATOM 0 H CYS A 2 9.416 5.825 3.984 1.00 0.00 H new ATOM 0 HA CYS A 2 8.399 3.090 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.267 4.359 4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.509 5.095 5.304 1.00 0.00 H new ATOM 28 N ARG A 3 7.077 2.792 1.875 1.00 0.00 N ATOM 29 CA ARG A 3 6.638 2.473 0.480 1.00 0.00 C ATOM 30 C ARG A 3 5.601 3.493 -0.003 1.00 0.00 C ATOM 31 O ARG A 3 4.907 4.110 0.786 1.00 0.00 O ATOM 32 CB ARG A 3 6.016 1.076 0.562 1.00 0.00 C ATOM 33 CG ARG A 3 6.912 0.071 -0.166 1.00 0.00 C ATOM 34 CD ARG A 3 8.017 -0.411 0.779 1.00 0.00 C ATOM 35 NE ARG A 3 8.419 -1.745 0.250 1.00 0.00 N ATOM 36 CZ ARG A 3 9.594 -1.901 -0.299 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.824 -1.427 -1.495 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.538 -2.531 0.349 1.00 0.00 N ATOM 0 H ARG A 3 6.712 2.168 2.595 1.00 0.00 H new ATOM 0 HA ARG A 3 7.468 2.508 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.895 0.782 1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.022 1.083 0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.320 -0.776 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.351 0.534 -1.050 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.859 0.281 0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.655 -0.485 1.805 1.00 0.00 H new ATOM 0 HE ARG A 3 7.777 -2.535 0.317 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.086 -0.935 -1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.741 -1.549 -1.924 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.357 -2.900 1.282 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.456 -2.653 -0.079 1.00 0.00 H new ATOM 52 N LYS A 4 5.492 3.671 -1.295 1.00 0.00 N ATOM 53 CA LYS A 4 4.504 4.650 -1.844 1.00 0.00 C ATOM 54 C LYS A 4 3.339 3.917 -2.520 1.00 0.00 C ATOM 55 O LYS A 4 3.206 2.711 -2.413 1.00 0.00 O ATOM 56 CB LYS A 4 5.294 5.472 -2.868 1.00 0.00 C ATOM 57 CG LYS A 4 5.232 6.954 -2.493 1.00 0.00 C ATOM 58 CD LYS A 4 6.630 7.568 -2.600 1.00 0.00 C ATOM 59 CE LYS A 4 6.669 8.892 -1.830 1.00 0.00 C ATOM 60 NZ LYS A 4 6.256 9.931 -2.818 1.00 0.00 N ATOM 0 H LYS A 4 6.046 3.179 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 4 4.067 5.276 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.331 5.137 -2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.882 5.321 -3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.542 7.478 -3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.850 7.067 -1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.373 6.879 -2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.885 7.736 -3.646 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.993 8.871 -0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.668 9.093 -1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.259 10.865 -2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.921 9.934 -3.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.299 9.719 -3.165 1.00 0.00 H new ATOM 74 N MET A 5 2.492 4.640 -3.212 1.00 0.00 N ATOM 75 CA MET A 5 1.328 3.996 -3.899 1.00 0.00 C ATOM 76 C MET A 5 1.814 3.050 -5.003 1.00 0.00 C ATOM 77 O MET A 5 2.734 3.359 -5.737 1.00 0.00 O ATOM 78 CB MET A 5 0.523 5.154 -4.498 1.00 0.00 C ATOM 79 CG MET A 5 -0.487 5.665 -3.468 1.00 0.00 C ATOM 80 SD MET A 5 -0.670 7.457 -3.637 1.00 0.00 S ATOM 81 CE MET A 5 -1.732 7.443 -5.102 1.00 0.00 C ATOM 0 H MET A 5 2.557 5.651 -3.331 1.00 0.00 H new ATOM 0 HA MET A 5 0.729 3.397 -3.213 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.193 5.960 -4.796 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.004 4.822 -5.397 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.450 5.175 -3.614 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.152 5.417 -2.461 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.973 8.467 -5.387 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.212 6.951 -5.924 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.652 6.902 -4.879 1.00 0.00 H new ATOM 91 N PHE A 6 1.195 1.897 -5.120 1.00 0.00 N ATOM 92 CA PHE A 6 1.598 0.902 -6.172 1.00 0.00 C ATOM 93 C PHE A 6 3.095 0.574 -6.058 1.00 0.00 C ATOM 94 O PHE A 6 3.796 0.480 -7.049 1.00 0.00 O ATOM 95 CB PHE A 6 1.296 1.569 -7.529 1.00 0.00 C ATOM 96 CG PHE A 6 -0.026 2.305 -7.477 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.196 1.628 -7.110 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.078 3.666 -7.799 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.417 2.314 -7.066 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.297 4.351 -7.754 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.467 3.675 -7.388 1.00 0.00 C ATOM 0 H PHE A 6 0.421 1.599 -4.527 1.00 0.00 H new ATOM 0 HA PHE A 6 1.055 -0.036 -6.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.096 2.264 -7.785 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.267 0.813 -8.314 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.157 0.578 -6.861 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.824 4.188 -8.083 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.320 1.792 -6.784 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.335 5.402 -8.002 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.408 4.204 -7.354 1.00 0.00 H new ATOM 111 N GLY A 7 3.589 0.399 -4.856 1.00 0.00 N ATOM 112 CA GLY A 7 5.036 0.081 -4.672 1.00 0.00 C ATOM 113 C GLY A 7 5.219 -1.430 -4.503 1.00 0.00 C ATOM 114 O GLY A 7 5.857 -2.080 -5.310 1.00 0.00 O ATOM 0 H GLY A 7 3.049 0.463 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.607 0.432 -5.532 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.424 0.603 -3.798 1.00 0.00 H new ATOM 118 N GLY A 8 4.669 -1.992 -3.455 1.00 0.00 N ATOM 119 CA GLY A 8 4.809 -3.462 -3.222 1.00 0.00 C ATOM 120 C GLY A 8 5.089 -3.716 -1.739 1.00 0.00 C ATOM 121 O GLY A 8 6.036 -3.195 -1.182 1.00 0.00 O ATOM 0 H GLY A 8 4.127 -1.494 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.898 -3.978 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.620 -3.862 -3.831 1.00 0.00 H new ATOM 125 N CYS A 9 4.267 -4.506 -1.096 1.00 0.00 N ATOM 126 CA CYS A 9 4.479 -4.789 0.357 1.00 0.00 C ATOM 127 C CYS A 9 3.997 -6.201 0.712 1.00 0.00 C ATOM 128 O CYS A 9 3.611 -6.974 -0.146 1.00 0.00 O ATOM 129 CB CYS A 9 3.640 -3.739 1.090 1.00 0.00 C ATOM 130 SG CYS A 9 1.934 -3.788 0.481 1.00 0.00 S ATOM 0 H CYS A 9 3.459 -4.967 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 9 5.533 -4.741 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.659 -3.929 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.064 -2.747 0.934 1.00 0.00 H new ATOM 135 N SER A 10 4.015 -6.534 1.979 1.00 0.00 N ATOM 136 CA SER A 10 3.556 -7.885 2.419 1.00 0.00 C ATOM 137 C SER A 10 2.647 -7.747 3.644 1.00 0.00 C ATOM 138 O SER A 10 1.554 -8.277 3.678 1.00 0.00 O ATOM 139 CB SER A 10 4.834 -8.643 2.781 1.00 0.00 C ATOM 140 OG SER A 10 5.497 -9.043 1.589 1.00 0.00 O ATOM 0 H SER A 10 4.331 -5.922 2.732 1.00 0.00 H new ATOM 0 HA SER A 10 2.985 -8.403 1.649 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.489 -8.010 3.380 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.593 -9.516 3.387 1.00 0.00 H new ATOM 0 HG SER A 10 6.317 -9.528 1.818 1.00 0.00 H new ATOM 146 N VAL A 11 3.093 -7.027 4.644 1.00 0.00 N ATOM 147 CA VAL A 11 2.261 -6.835 5.870 1.00 0.00 C ATOM 148 C VAL A 11 1.656 -5.426 5.871 1.00 0.00 C ATOM 149 O VAL A 11 2.146 -4.531 5.208 1.00 0.00 O ATOM 150 CB VAL A 11 3.216 -7.017 7.061 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.924 -8.374 6.959 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.266 -5.897 7.068 1.00 0.00 C ATOM 0 H VAL A 11 4.001 -6.563 4.663 1.00 0.00 H new ATOM 0 HA VAL A 11 1.434 -7.544 5.918 1.00 0.00 H new ATOM 0 HB VAL A 11 2.638 -6.976 7.984 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.599 -8.497 7.806 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.182 -9.173 6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.494 -8.418 6.031 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.938 -6.034 7.915 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.839 -5.929 6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.767 -4.931 7.153 1.00 0.00 H new ATOM 162 N ASP A 12 0.592 -5.224 6.607 1.00 0.00 N ATOM 163 CA ASP A 12 -0.049 -3.875 6.649 1.00 0.00 C ATOM 164 C ASP A 12 0.963 -2.799 7.064 1.00 0.00 C ATOM 165 O ASP A 12 0.900 -1.672 6.609 1.00 0.00 O ATOM 166 CB ASP A 12 -1.171 -3.991 7.684 1.00 0.00 C ATOM 167 CG ASP A 12 -2.377 -4.682 7.042 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.099 -4.017 6.317 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.555 -5.864 7.283 1.00 0.00 O ATOM 0 H ASP A 12 0.140 -5.936 7.181 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.428 -3.580 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.828 -4.560 8.548 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.453 -3.002 8.045 1.00 0.00 H new ATOM 174 N SER A 13 1.893 -3.138 7.922 1.00 0.00 N ATOM 175 CA SER A 13 2.911 -2.136 8.369 1.00 0.00 C ATOM 176 C SER A 13 4.135 -2.168 7.441 1.00 0.00 C ATOM 177 O SER A 13 5.249 -2.403 7.875 1.00 0.00 O ATOM 178 CB SER A 13 3.295 -2.560 9.788 1.00 0.00 C ATOM 179 OG SER A 13 2.227 -2.260 10.678 1.00 0.00 O ATOM 0 H SER A 13 1.992 -4.066 8.333 1.00 0.00 H new ATOM 0 HA SER A 13 2.524 -1.117 8.343 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.515 -3.627 9.813 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.201 -2.041 10.102 1.00 0.00 H new ATOM 0 HG SER A 13 2.472 -2.533 11.587 1.00 0.00 H new ATOM 185 N ASP A 14 3.938 -1.934 6.167 1.00 0.00 N ATOM 186 CA ASP A 14 5.089 -1.946 5.209 1.00 0.00 C ATOM 187 C ASP A 14 5.066 -0.707 4.296 1.00 0.00 C ATOM 188 O ASP A 14 5.799 -0.638 3.328 1.00 0.00 O ATOM 189 CB ASP A 14 4.897 -3.217 4.379 1.00 0.00 C ATOM 190 CG ASP A 14 6.254 -3.875 4.126 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.918 -3.474 3.186 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.605 -4.772 4.876 1.00 0.00 O ATOM 0 H ASP A 14 3.030 -1.735 5.748 1.00 0.00 H new ATOM 0 HA ASP A 14 6.046 -1.927 5.731 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.238 -3.909 4.903 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.417 -2.975 3.431 1.00 0.00 H new ATOM 197 N CYS A 15 4.232 0.267 4.587 1.00 0.00 N ATOM 198 CA CYS A 15 4.171 1.487 3.722 1.00 0.00 C ATOM 199 C CYS A 15 4.015 2.751 4.574 1.00 0.00 C ATOM 200 O CYS A 15 4.040 2.702 5.790 1.00 0.00 O ATOM 201 CB CYS A 15 2.940 1.287 2.839 1.00 0.00 C ATOM 202 SG CYS A 15 3.226 -0.092 1.703 1.00 0.00 S ATOM 0 H CYS A 15 3.594 0.268 5.383 1.00 0.00 H new ATOM 0 HA CYS A 15 5.082 1.614 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.065 1.087 3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.731 2.197 2.277 1.00 0.00 H new ATOM 207 N CYS A 16 3.850 3.886 3.940 1.00 0.00 N ATOM 208 CA CYS A 16 3.689 5.163 4.703 1.00 0.00 C ATOM 209 C CYS A 16 2.260 5.285 5.250 1.00 0.00 C ATOM 210 O CYS A 16 1.481 4.351 5.199 1.00 0.00 O ATOM 211 CB CYS A 16 3.973 6.273 3.685 1.00 0.00 C ATOM 212 SG CYS A 16 5.346 7.294 4.273 1.00 0.00 S ATOM 0 H CYS A 16 3.820 3.983 2.925 1.00 0.00 H new ATOM 0 HA CYS A 16 4.359 5.215 5.561 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.218 5.838 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.084 6.887 3.543 1.00 0.00 H new ATOM 217 N ALA A 17 1.917 6.433 5.779 1.00 0.00 N ATOM 218 CA ALA A 17 0.549 6.633 6.335 1.00 0.00 C ATOM 219 C ALA A 17 -0.512 6.528 5.230 1.00 0.00 C ATOM 220 O ALA A 17 -0.246 6.807 4.074 1.00 0.00 O ATOM 221 CB ALA A 17 0.562 8.042 6.930 1.00 0.00 C ATOM 0 H ALA A 17 2.532 7.244 5.849 1.00 0.00 H new ATOM 0 HA ALA A 17 0.300 5.875 7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.414 8.264 7.361 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.324 8.102 7.708 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.786 8.766 6.146 1.00 0.00 H new ATOM 227 N HIS A 18 -1.711 6.125 5.591 1.00 0.00 N ATOM 228 CA HIS A 18 -2.827 5.988 4.595 1.00 0.00 C ATOM 229 C HIS A 18 -2.538 4.878 3.569 1.00 0.00 C ATOM 230 O HIS A 18 -3.237 4.754 2.585 1.00 0.00 O ATOM 231 CB HIS A 18 -2.939 7.354 3.902 1.00 0.00 C ATOM 232 CG HIS A 18 -4.082 8.130 4.498 1.00 0.00 C ATOM 233 ND1 HIS A 18 -5.402 7.872 4.166 1.00 0.00 N ATOM 234 CD2 HIS A 18 -4.117 9.161 5.404 1.00 0.00 C ATOM 235 CE1 HIS A 18 -6.170 8.730 4.862 1.00 0.00 C ATOM 236 NE2 HIS A 18 -5.437 9.539 5.632 1.00 0.00 N ATOM 0 H HIS A 18 -1.967 5.882 6.548 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.757 5.707 5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.009 7.910 4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.097 7.218 2.832 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.252 9.610 5.869 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.248 8.761 4.805 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.772 10.275 6.253 1.00 0.00 H new ATOM 244 N LEU A 19 -1.530 4.066 3.790 1.00 0.00 N ATOM 245 CA LEU A 19 -1.227 2.967 2.820 1.00 0.00 C ATOM 246 C LEU A 19 -1.439 1.601 3.479 1.00 0.00 C ATOM 247 O LEU A 19 -0.728 1.225 4.393 1.00 0.00 O ATOM 248 CB LEU A 19 0.243 3.153 2.432 1.00 0.00 C ATOM 249 CG LEU A 19 0.351 4.223 1.343 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.190 5.397 1.853 1.00 0.00 C ATOM 251 CD2 LEU A 19 1.016 3.628 0.098 1.00 0.00 C ATOM 0 H LEU A 19 -0.907 4.117 4.596 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.881 3.005 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.826 3.447 3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.658 2.211 2.074 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.649 4.574 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.264 6.156 1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.716 5.827 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.188 5.045 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.091 4.393 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.014 3.271 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.417 2.796 -0.272 1.00 0.00 H new ATOM 263 N GLY A 20 -2.413 0.857 3.017 1.00 0.00 N ATOM 264 CA GLY A 20 -2.679 -0.489 3.606 1.00 0.00 C ATOM 265 C GLY A 20 -2.293 -1.567 2.592 1.00 0.00 C ATOM 266 O GLY A 20 -2.724 -1.541 1.455 1.00 0.00 O ATOM 0 H GLY A 20 -3.036 1.126 2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.107 -0.616 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.732 -0.582 3.870 1.00 0.00 H new ATOM 270 N CYS A 21 -1.481 -2.514 2.993 1.00 0.00 N ATOM 271 CA CYS A 21 -1.064 -3.597 2.049 1.00 0.00 C ATOM 272 C CYS A 21 -2.248 -4.520 1.742 1.00 0.00 C ATOM 273 O CYS A 21 -3.110 -4.739 2.573 1.00 0.00 O ATOM 274 CB CYS A 21 0.044 -4.364 2.773 1.00 0.00 C ATOM 275 SG CYS A 21 1.056 -5.251 1.563 1.00 0.00 S ATOM 0 H CYS A 21 -1.089 -2.584 3.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.719 -3.196 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.664 -3.674 3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.391 -5.067 3.484 1.00 0.00 H new ATOM 280 N LYS A 22 -2.297 -5.055 0.549 1.00 0.00 N ATOM 281 CA LYS A 22 -3.423 -5.961 0.172 1.00 0.00 C ATOM 282 C LYS A 22 -3.238 -7.347 0.810 1.00 0.00 C ATOM 283 O LYS A 22 -2.148 -7.886 0.812 1.00 0.00 O ATOM 284 CB LYS A 22 -3.359 -6.055 -1.355 1.00 0.00 C ATOM 285 CG LYS A 22 -4.706 -6.533 -1.899 1.00 0.00 C ATOM 286 CD LYS A 22 -5.734 -5.405 -1.792 1.00 0.00 C ATOM 287 CE LYS A 22 -7.145 -5.985 -1.931 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.418 -6.000 -3.396 1.00 0.00 N ATOM 0 H LYS A 22 -1.603 -4.903 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.386 -5.586 0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.109 -5.082 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.570 -6.745 -1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.600 -6.844 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.047 -7.404 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.632 -4.895 -0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.557 -4.662 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.202 -6.989 -1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.876 -5.375 -1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.369 -6.385 -3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.365 -5.031 -3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.712 -6.594 -3.875 1.00 0.00 H new ATOM 302 N PRO A 23 -4.322 -7.878 1.332 1.00 0.00 N ATOM 303 CA PRO A 23 -4.284 -9.217 1.981 1.00 0.00 C ATOM 304 C PRO A 23 -4.121 -10.326 0.931 1.00 0.00 C ATOM 305 O PRO A 23 -3.244 -11.163 1.037 1.00 0.00 O ATOM 306 CB PRO A 23 -5.637 -9.314 2.685 1.00 0.00 C ATOM 307 CG PRO A 23 -6.536 -8.388 1.931 1.00 0.00 C ATOM 308 CD PRO A 23 -5.670 -7.291 1.366 1.00 0.00 C ATOM 0 HA PRO A 23 -3.446 -9.336 2.667 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.018 -10.335 2.667 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.558 -9.021 3.732 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.054 -8.919 1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.301 -7.975 2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.001 -6.995 0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.700 -6.398 1.990 1.00 0.00 H new ATOM 316 N THR A 24 -4.952 -10.338 -0.082 1.00 0.00 N ATOM 317 CA THR A 24 -4.837 -11.392 -1.137 1.00 0.00 C ATOM 318 C THR A 24 -3.645 -11.079 -2.050 1.00 0.00 C ATOM 319 O THR A 24 -2.858 -11.948 -2.378 1.00 0.00 O ATOM 320 CB THR A 24 -6.155 -11.344 -1.927 1.00 0.00 C ATOM 321 OG1 THR A 24 -7.222 -10.935 -1.076 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.459 -12.732 -2.491 1.00 0.00 C ATOM 0 H THR A 24 -5.704 -9.664 -0.224 1.00 0.00 H new ATOM 0 HA THR A 24 -4.672 -12.382 -0.712 1.00 0.00 H new ATOM 0 HB THR A 24 -6.056 -10.628 -2.742 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.057 -10.906 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.393 -12.700 -3.052 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.649 -13.041 -3.152 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.551 -13.445 -1.672 1.00 0.00 H new ATOM 330 N LEU A 25 -3.502 -9.838 -2.452 1.00 0.00 N ATOM 331 CA LEU A 25 -2.357 -9.456 -3.332 1.00 0.00 C ATOM 332 C LEU A 25 -1.153 -9.058 -2.466 1.00 0.00 C ATOM 333 O LEU A 25 -1.000 -9.533 -1.356 1.00 0.00 O ATOM 334 CB LEU A 25 -2.870 -8.264 -4.153 1.00 0.00 C ATOM 335 CG LEU A 25 -2.639 -8.527 -5.644 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.963 -8.918 -6.305 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.095 -7.260 -6.310 1.00 0.00 C ATOM 0 H LEU A 25 -4.131 -9.074 -2.207 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.027 -10.270 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.932 -8.108 -3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.354 -7.353 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.919 -9.337 -5.760 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.799 -9.105 -7.366 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.353 -9.820 -5.833 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.682 -8.107 -6.187 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.931 -7.448 -7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.814 -6.450 -6.192 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.152 -6.979 -5.841 1.00 0.00 H new ATOM 349 N LYS A 26 -0.294 -8.196 -2.959 1.00 0.00 N ATOM 350 CA LYS A 26 0.896 -7.779 -2.154 1.00 0.00 C ATOM 351 C LYS A 26 1.309 -6.345 -2.507 1.00 0.00 C ATOM 352 O LYS A 26 2.456 -6.074 -2.814 1.00 0.00 O ATOM 353 CB LYS A 26 2.002 -8.781 -2.515 1.00 0.00 C ATOM 354 CG LYS A 26 2.138 -8.886 -4.036 1.00 0.00 C ATOM 355 CD LYS A 26 1.539 -10.212 -4.516 1.00 0.00 C ATOM 356 CE LYS A 26 2.589 -10.999 -5.307 1.00 0.00 C ATOM 357 NZ LYS A 26 2.362 -10.626 -6.733 1.00 0.00 N ATOM 0 H LYS A 26 -0.366 -7.765 -3.881 1.00 0.00 H new ATOM 0 HA LYS A 26 0.689 -7.783 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.949 -8.463 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.769 -9.759 -2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.628 -8.050 -4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.188 -8.825 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.199 -10.798 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.666 -10.022 -5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.599 -10.740 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.473 -12.072 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.045 -11.127 -7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.396 -10.891 -7.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.487 -9.600 -6.847 1.00 0.00 H new ATOM 371 N TYR A 27 0.380 -5.424 -2.455 1.00 0.00 N ATOM 372 CA TYR A 27 0.705 -3.999 -2.775 1.00 0.00 C ATOM 373 C TYR A 27 -0.107 -3.056 -1.872 1.00 0.00 C ATOM 374 O TYR A 27 -1.211 -3.374 -1.466 1.00 0.00 O ATOM 375 CB TYR A 27 0.333 -3.821 -4.257 1.00 0.00 C ATOM 376 CG TYR A 27 -1.155 -3.580 -4.409 1.00 0.00 C ATOM 377 CD1 TYR A 27 -2.053 -4.649 -4.314 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.630 -2.285 -4.648 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.427 -4.424 -4.458 1.00 0.00 C ATOM 380 CE2 TYR A 27 -3.004 -2.060 -4.792 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.902 -3.129 -4.697 1.00 0.00 C ATOM 382 OH TYR A 27 -5.255 -2.907 -4.840 1.00 0.00 O ATOM 0 H TYR A 27 -0.593 -5.598 -2.204 1.00 0.00 H new ATOM 0 HA TYR A 27 1.755 -3.761 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.887 -2.982 -4.678 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.622 -4.709 -4.819 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.686 -5.648 -4.130 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.937 -1.460 -4.721 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.120 -5.249 -4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.371 -1.061 -4.976 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.415 -1.953 -5.000 1.00 0.00 H new ATOM 392 N CYS A 28 0.430 -1.903 -1.550 1.00 0.00 N ATOM 393 CA CYS A 28 -0.317 -0.952 -0.668 1.00 0.00 C ATOM 394 C CYS A 28 -1.282 -0.101 -1.492 1.00 0.00 C ATOM 395 O CYS A 28 -1.029 0.211 -2.643 1.00 0.00 O ATOM 396 CB CYS A 28 0.745 -0.067 -0.014 1.00 0.00 C ATOM 397 SG CYS A 28 1.397 -0.902 1.452 1.00 0.00 S ATOM 0 H CYS A 28 1.348 -1.581 -1.858 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.913 -1.482 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.551 0.136 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.313 0.895 0.263 1.00 0.00 H new ATOM 402 N ALA A 29 -2.387 0.275 -0.905 1.00 0.00 N ATOM 403 CA ALA A 29 -3.385 1.107 -1.633 1.00 0.00 C ATOM 404 C ALA A 29 -3.779 2.315 -0.777 1.00 0.00 C ATOM 405 O ALA A 29 -4.378 2.170 0.272 1.00 0.00 O ATOM 406 CB ALA A 29 -4.581 0.178 -1.847 1.00 0.00 C ATOM 0 H ALA A 29 -2.641 0.039 0.054 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.002 1.499 -2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.367 0.714 -2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.270 -0.687 -2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.960 -0.156 -0.881 1.00 0.00 H new ATOM 412 N TRP A 30 -3.439 3.503 -1.215 1.00 0.00 N ATOM 413 CA TRP A 30 -3.785 4.725 -0.430 1.00 0.00 C ATOM 414 C TRP A 30 -5.291 4.761 -0.133 1.00 0.00 C ATOM 415 O TRP A 30 -6.108 4.811 -1.032 1.00 0.00 O ATOM 416 CB TRP A 30 -3.381 5.902 -1.320 1.00 0.00 C ATOM 417 CG TRP A 30 -3.267 7.131 -0.479 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.312 7.830 0.009 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.065 7.810 -0.017 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.832 8.898 0.745 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.452 8.929 0.757 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.691 7.569 -0.192 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.509 9.778 1.338 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.261 8.420 0.390 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.147 9.523 1.153 1.00 0.00 C ATOM 0 H TRP A 30 -2.936 3.677 -2.085 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.274 4.752 0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.431 5.693 -1.812 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.121 6.051 -2.106 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.354 7.594 -0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.425 9.579 1.220 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.366 6.723 -0.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.829 10.625 1.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.314 8.224 0.249 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.590 10.175 1.597 1.00 0.00 H new ATOM 436 N ASP A 31 -5.656 4.728 1.125 1.00 0.00 N ATOM 437 CA ASP A 31 -7.106 4.750 1.490 1.00 0.00 C ATOM 438 C ASP A 31 -7.523 6.151 1.964 1.00 0.00 C ATOM 439 O ASP A 31 -7.930 6.341 3.096 1.00 0.00 O ATOM 440 CB ASP A 31 -7.247 3.723 2.617 1.00 0.00 C ATOM 441 CG ASP A 31 -8.631 3.074 2.542 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.544 3.600 3.159 1.00 0.00 O ATOM 443 OD2 ASP A 31 -8.755 2.066 1.867 1.00 0.00 O ATOM 0 H ASP A 31 -5.012 4.687 1.915 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.748 4.510 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.471 2.962 2.530 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.112 4.207 3.584 1.00 0.00 H new ATOM 448 N GLY A 32 -7.432 7.128 1.098 1.00 0.00 N ATOM 449 CA GLY A 32 -7.829 8.518 1.476 1.00 0.00 C ATOM 450 C GLY A 32 -9.211 8.819 0.895 1.00 0.00 C ATOM 451 O GLY A 32 -10.216 8.707 1.571 1.00 0.00 O ATOM 0 H GLY A 32 -7.098 7.022 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.846 8.622 2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.098 9.234 1.099 1.00 0.00 H new ATOM 455 N THR A 33 -9.268 9.186 -0.361 1.00 0.00 N ATOM 456 CA THR A 33 -10.587 9.482 -1.004 1.00 0.00 C ATOM 457 C THR A 33 -11.254 8.175 -1.449 1.00 0.00 C ATOM 458 O THR A 33 -12.464 8.053 -1.443 1.00 0.00 O ATOM 459 CB THR A 33 -10.261 10.360 -2.219 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.631 11.559 -1.783 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.552 10.705 -2.967 1.00 0.00 C ATOM 0 H THR A 33 -8.457 9.294 -0.970 1.00 0.00 H new ATOM 0 HA THR A 33 -11.275 9.981 -0.322 1.00 0.00 H new ATOM 0 HB THR A 33 -9.591 9.818 -2.886 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.421 12.119 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.317 11.329 -3.829 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.034 9.787 -3.303 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.225 11.245 -2.301 1.00 0.00 H new ATOM 469 N PHE A 34 -10.470 7.200 -1.834 1.00 0.00 N ATOM 470 CA PHE A 34 -11.047 5.894 -2.284 1.00 0.00 C ATOM 471 C PHE A 34 -10.296 4.716 -1.639 1.00 0.00 C ATOM 472 O PHE A 34 -10.854 3.631 -1.612 1.00 0.00 O ATOM 473 CB PHE A 34 -10.881 5.892 -3.812 1.00 0.00 C ATOM 474 CG PHE A 34 -9.433 5.667 -4.185 1.00 0.00 C ATOM 475 CD1 PHE A 34 -8.527 6.736 -4.172 1.00 0.00 C ATOM 476 CD2 PHE A 34 -8.996 4.385 -4.544 1.00 0.00 C ATOM 477 CE1 PHE A 34 -7.187 6.523 -4.518 1.00 0.00 C ATOM 478 CE2 PHE A 34 -7.656 4.174 -4.889 1.00 0.00 C ATOM 479 CZ PHE A 34 -6.752 5.242 -4.876 1.00 0.00 C ATOM 480 OXT PHE A 34 -9.178 4.917 -1.188 1.00 0.00 O ATOM 0 H PHE A 34 -9.452 7.251 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.091 5.782 -1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.502 5.111 -4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.226 6.841 -4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.862 7.725 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -9.693 3.560 -4.555 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.489 7.347 -4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -7.319 3.186 -5.166 1.00 0.00 H new ATOM 0 HZ PHE A 34 -5.718 5.078 -5.142 1.00 0.00 H new TER 490 PHE A 34