USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 CYS N :NH3+ -104:sc= 0.0726 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -33:sc= 0.0404 USER MOD Single : A 3 THR OG1 : rot -63:sc= 0.0744 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 15 HIS : no HD1:sc= -0.385 X(o=-0.38,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0147 X(o=-0.015,f=-0.048) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0587 USER MOD Single : A 18 SER OG : rot 114:sc= 0.0666 USER MOD Single : A 19 LYS NZ :NH3+ -123:sc= 0.834 (180deg=-0.0811) USER MOD Single : A 24 HIS : no HD1:sc= -0.0559 X(o=-0.056,f=-0.056) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.198 3.479 7.721 1.00 0.00 N ATOM 2 CA CYS A 1 -2.668 4.566 6.856 1.00 0.00 C ATOM 3 C CYS A 1 -3.478 5.826 6.994 1.00 0.00 C ATOM 4 O CYS A 1 -4.588 5.823 7.528 1.00 0.00 O ATOM 5 CB CYS A 1 -2.564 4.092 5.367 1.00 0.00 C ATOM 6 SG CYS A 1 -4.114 3.552 4.545 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.584 3.367 8.553 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.161 3.720 8.031 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.220 2.588 7.185 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.659 4.805 7.194 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.139 4.908 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.854 3.266 5.325 1.00 0.00 H new ATOM 13 N THR A 2 -2.928 6.948 6.463 1.00 0.00 N ATOM 14 CA THR A 2 -3.594 8.233 6.388 1.00 0.00 C ATOM 15 C THR A 2 -3.033 8.988 5.190 1.00 0.00 C ATOM 16 O THR A 2 -3.569 10.030 4.815 1.00 0.00 O ATOM 17 CB THR A 2 -3.514 9.016 7.714 1.00 0.00 C ATOM 18 OG1 THR A 2 -4.402 10.133 7.756 1.00 0.00 O ATOM 19 CG2 THR A 2 -2.075 9.460 8.072 1.00 0.00 C ATOM 0 H THR A 2 -1.986 6.963 6.071 1.00 0.00 H new ATOM 0 HA THR A 2 -4.664 8.091 6.236 1.00 0.00 H new ATOM 0 HB THR A 2 -3.838 8.304 8.473 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.491 10.514 6.858 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.087 10.006 9.015 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.437 8.582 8.169 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.687 10.106 7.284 1.00 0.00 H new ATOM 27 N THR A 3 -1.927 8.484 4.567 1.00 0.00 N ATOM 28 CA THR A 3 -1.181 9.146 3.505 1.00 0.00 C ATOM 29 C THR A 3 -1.347 8.384 2.197 1.00 0.00 C ATOM 30 O THR A 3 -2.330 8.575 1.483 1.00 0.00 O ATOM 31 CB THR A 3 0.293 9.399 3.874 1.00 0.00 C ATOM 32 OG1 THR A 3 0.921 8.261 4.463 1.00 0.00 O ATOM 33 CG2 THR A 3 0.357 10.568 4.880 1.00 0.00 C ATOM 0 H THR A 3 -1.535 7.575 4.814 1.00 0.00 H new ATOM 0 HA THR A 3 -1.604 10.141 3.367 1.00 0.00 H new ATOM 0 HB THR A 3 0.825 9.628 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.475 8.042 5.308 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.396 10.759 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.070 11.462 4.426 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.209 10.310 5.775 1.00 0.00 H new ATOM 41 N SER A 4 -0.348 7.531 1.858 1.00 0.00 N ATOM 42 CA SER A 4 -0.161 6.888 0.576 1.00 0.00 C ATOM 43 C SER A 4 1.082 6.047 0.760 1.00 0.00 C ATOM 44 O SER A 4 1.123 4.892 0.342 1.00 0.00 O ATOM 45 CB SER A 4 0.013 7.877 -0.630 1.00 0.00 C ATOM 46 OG SER A 4 0.069 7.221 -1.895 1.00 0.00 O ATOM 0 H SER A 4 0.379 7.273 2.525 1.00 0.00 H new ATOM 0 HA SER A 4 -1.049 6.315 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.816 8.585 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.926 8.455 -0.488 1.00 0.00 H new ATOM 0 HG SER A 4 0.176 7.888 -2.605 1.00 0.00 H new ATOM 52 N LYS A 5 2.133 6.646 1.405 1.00 0.00 N ATOM 53 CA LYS A 5 3.487 6.153 1.639 1.00 0.00 C ATOM 54 C LYS A 5 3.590 5.057 2.695 1.00 0.00 C ATOM 55 O LYS A 5 4.605 4.370 2.803 1.00 0.00 O ATOM 56 CB LYS A 5 4.398 7.362 2.003 1.00 0.00 C ATOM 57 CG LYS A 5 5.915 7.100 2.064 1.00 0.00 C ATOM 58 CD LYS A 5 6.762 8.367 2.286 1.00 0.00 C ATOM 59 CE LYS A 5 6.768 9.332 1.091 1.00 0.00 C ATOM 60 NZ LYS A 5 7.644 10.498 1.358 1.00 0.00 N ATOM 0 H LYS A 5 2.017 7.577 1.805 1.00 0.00 H new ATOM 0 HA LYS A 5 3.818 5.676 0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.220 8.152 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.081 7.745 2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.119 6.394 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.229 6.624 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.386 8.894 3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.788 8.072 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.113 8.810 0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.753 9.673 0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.632 11.136 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.299 11.007 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.616 10.170 1.528 1.00 0.00 H new ATOM 74 N GLU A 6 2.490 4.841 3.471 1.00 0.00 N ATOM 75 CA GLU A 6 2.323 3.812 4.486 1.00 0.00 C ATOM 76 C GLU A 6 1.630 2.581 3.912 1.00 0.00 C ATOM 77 O GLU A 6 1.168 1.718 4.658 1.00 0.00 O ATOM 78 CB GLU A 6 1.508 4.359 5.689 1.00 0.00 C ATOM 79 CG GLU A 6 2.228 5.519 6.405 1.00 0.00 C ATOM 80 CD GLU A 6 1.345 6.068 7.525 1.00 0.00 C ATOM 81 OE1 GLU A 6 0.270 6.640 7.201 1.00 0.00 O ATOM 82 OE2 GLU A 6 1.734 5.928 8.715 1.00 0.00 O ATOM 0 H GLU A 6 1.659 5.426 3.383 1.00 0.00 H new ATOM 0 HA GLU A 6 3.316 3.522 4.830 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.533 4.700 5.340 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.328 3.552 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.176 5.172 6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.460 6.310 5.692 1.00 0.00 H new ATOM 89 N CYS A 7 1.559 2.482 2.554 1.00 0.00 N ATOM 90 CA CYS A 7 0.992 1.377 1.807 1.00 0.00 C ATOM 91 C CYS A 7 1.994 0.923 0.765 1.00 0.00 C ATOM 92 O CYS A 7 1.661 0.124 -0.107 1.00 0.00 O ATOM 93 CB CYS A 7 -0.341 1.749 1.100 1.00 0.00 C ATOM 94 SG CYS A 7 -1.636 2.285 2.261 1.00 0.00 S ATOM 0 H CYS A 7 1.919 3.217 1.945 1.00 0.00 H new ATOM 0 HA CYS A 7 0.771 0.581 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.154 2.546 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.700 0.888 0.537 1.00 0.00 H new ATOM 99 N TRP A 8 3.263 1.419 0.830 1.00 0.00 N ATOM 100 CA TRP A 8 4.323 1.166 -0.141 1.00 0.00 C ATOM 101 C TRP A 8 5.164 -0.033 0.242 1.00 0.00 C ATOM 102 O TRP A 8 5.751 -0.674 -0.625 1.00 0.00 O ATOM 103 CB TRP A 8 5.246 2.391 -0.340 1.00 0.00 C ATOM 104 CG TRP A 8 4.603 3.577 -1.037 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.335 3.772 -1.511 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.339 4.764 -1.354 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.220 5.025 -2.071 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.446 5.649 -1.993 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.665 5.101 -1.137 1.00 0.00 C ATOM 110 CZ2 TRP A 8 4.873 6.904 -2.416 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.101 6.359 -1.574 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.215 7.250 -2.202 1.00 0.00 C ATOM 0 H TRP A 8 3.567 2.024 1.593 1.00 0.00 H new ATOM 0 HA TRP A 8 3.815 0.959 -1.083 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.608 2.716 0.636 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.117 2.080 -0.916 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.537 3.046 -1.454 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.372 5.423 -2.475 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.341 4.416 -0.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.191 7.591 -2.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.131 6.647 -1.426 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.573 8.216 -2.525 1.00 0.00 H new ATOM 123 N SER A 9 5.227 -0.346 1.563 1.00 0.00 N ATOM 124 CA SER A 9 5.964 -1.460 2.133 1.00 0.00 C ATOM 125 C SER A 9 5.003 -2.270 2.982 1.00 0.00 C ATOM 126 O SER A 9 5.319 -2.672 4.101 1.00 0.00 O ATOM 127 CB SER A 9 7.229 -0.985 2.914 1.00 0.00 C ATOM 128 OG SER A 9 6.945 0.024 3.882 1.00 0.00 O ATOM 0 H SER A 9 4.740 0.204 2.271 1.00 0.00 H new ATOM 0 HA SER A 9 6.356 -2.098 1.341 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.683 -1.841 3.413 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.964 -0.603 2.205 1.00 0.00 H new ATOM 0 HG SER A 9 7.773 0.280 4.340 1.00 0.00 H new ATOM 134 N VAL A 10 3.787 -2.520 2.426 1.00 0.00 N ATOM 135 CA VAL A 10 2.670 -3.212 3.049 1.00 0.00 C ATOM 136 C VAL A 10 2.389 -4.469 2.266 1.00 0.00 C ATOM 137 O VAL A 10 2.099 -5.521 2.832 1.00 0.00 O ATOM 138 CB VAL A 10 1.443 -2.296 3.196 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.466 -2.233 1.994 1.00 0.00 C ATOM 140 CG2 VAL A 10 0.702 -2.644 4.503 1.00 0.00 C ATOM 0 H VAL A 10 3.567 -2.219 1.477 1.00 0.00 H new ATOM 0 HA VAL A 10 2.928 -3.496 4.069 1.00 0.00 H new ATOM 0 HB VAL A 10 1.849 -1.285 3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.354 -1.553 2.227 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.997 -1.873 1.112 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.067 -3.228 1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.168 -1.997 4.611 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.379 -3.685 4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.371 -2.497 5.351 1.00 0.00 H new ATOM 150 N CYS A 11 2.471 -4.356 0.912 1.00 0.00 N ATOM 151 CA CYS A 11 2.170 -5.392 -0.058 1.00 0.00 C ATOM 152 C CYS A 11 3.430 -6.021 -0.605 1.00 0.00 C ATOM 153 O CYS A 11 3.348 -6.928 -1.426 1.00 0.00 O ATOM 154 CB CYS A 11 1.304 -4.865 -1.234 1.00 0.00 C ATOM 155 SG CYS A 11 -0.186 -4.004 -0.662 1.00 0.00 S ATOM 0 H CYS A 11 2.766 -3.487 0.467 1.00 0.00 H new ATOM 0 HA CYS A 11 1.596 -6.148 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.900 -4.187 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.016 -5.700 -1.872 1.00 0.00 H new ATOM 160 N GLN A 12 4.632 -5.578 -0.130 1.00 0.00 N ATOM 161 CA GLN A 12 5.936 -6.181 -0.400 1.00 0.00 C ATOM 162 C GLN A 12 6.300 -7.117 0.736 1.00 0.00 C ATOM 163 O GLN A 12 7.231 -7.916 0.643 1.00 0.00 O ATOM 164 CB GLN A 12 7.076 -5.130 -0.555 1.00 0.00 C ATOM 165 CG GLN A 12 6.624 -3.850 -1.269 1.00 0.00 C ATOM 166 CD GLN A 12 7.828 -2.960 -1.600 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.131 -2.728 -2.777 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.516 -2.451 -0.533 1.00 0.00 N ATOM 0 H GLN A 12 4.701 -4.758 0.473 1.00 0.00 H new ATOM 0 HA GLN A 12 5.846 -6.714 -1.347 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.460 -4.872 0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.900 -5.577 -1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.093 -4.107 -2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.924 -3.303 -0.637 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.222 -2.675 0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.323 -1.847 -0.688 1.00 0.00 H new ATOM 177 N ARG A 13 5.536 -6.982 1.851 1.00 0.00 N ATOM 178 CA ARG A 13 5.678 -7.630 3.132 1.00 0.00 C ATOM 179 C ARG A 13 4.739 -8.817 3.216 1.00 0.00 C ATOM 180 O ARG A 13 5.037 -9.806 3.884 1.00 0.00 O ATOM 181 CB ARG A 13 5.353 -6.592 4.243 1.00 0.00 C ATOM 182 CG ARG A 13 5.582 -7.055 5.691 1.00 0.00 C ATOM 183 CD ARG A 13 5.324 -5.926 6.703 1.00 0.00 C ATOM 184 NE ARG A 13 5.529 -6.443 8.104 1.00 0.00 N ATOM 185 CZ ARG A 13 6.739 -6.459 8.748 1.00 0.00 C ATOM 186 NH1 ARG A 13 7.867 -5.986 8.144 1.00 0.00 N ATOM 187 NH2 ARG A 13 6.813 -6.956 10.017 1.00 0.00 N ATOM 0 H ARG A 13 4.735 -6.351 1.850 1.00 0.00 H new ATOM 0 HA ARG A 13 6.696 -7.997 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.957 -5.702 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.310 -6.294 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.925 -7.897 5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.606 -7.413 5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.998 -5.091 6.511 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.308 -5.548 6.590 1.00 0.00 H new ATOM 0 HE ARG A 13 4.716 -6.804 8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.819 -5.612 7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.758 -6.007 8.640 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.974 -7.310 10.476 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.708 -6.973 10.507 1.00 0.00 H new ATOM 201 N LEU A 14 3.559 -8.718 2.539 1.00 0.00 N ATOM 202 CA LEU A 14 2.455 -9.654 2.644 1.00 0.00 C ATOM 203 C LEU A 14 2.189 -10.323 1.312 1.00 0.00 C ATOM 204 O LEU A 14 2.171 -11.550 1.227 1.00 0.00 O ATOM 205 CB LEU A 14 1.151 -8.960 3.136 1.00 0.00 C ATOM 206 CG LEU A 14 1.250 -8.319 4.544 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.013 -7.492 4.853 1.00 0.00 C ATOM 208 CD2 LEU A 14 1.521 -9.350 5.658 1.00 0.00 C ATOM 0 H LEU A 14 3.367 -7.953 1.892 1.00 0.00 H new ATOM 0 HA LEU A 14 2.747 -10.404 3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.874 -8.187 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.345 -9.694 3.142 1.00 0.00 H new ATOM 0 HG LEU A 14 2.113 -7.654 4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.075 -7.050 5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.120 -6.700 4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.889 -8.140 4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.580 -8.840 6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.712 -10.080 5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.464 -9.860 5.460 1.00 0.00 H new ATOM 220 N HIS A 15 1.909 -9.517 0.248 1.00 0.00 N ATOM 221 CA HIS A 15 1.223 -9.951 -0.964 1.00 0.00 C ATOM 222 C HIS A 15 2.130 -10.197 -2.155 1.00 0.00 C ATOM 223 O HIS A 15 1.650 -10.667 -3.186 1.00 0.00 O ATOM 224 CB HIS A 15 0.102 -8.945 -1.336 1.00 0.00 C ATOM 225 CG HIS A 15 -0.939 -8.865 -0.250 1.00 0.00 C ATOM 226 ND1 HIS A 15 -1.823 -9.884 0.037 1.00 0.00 N ATOM 227 CD2 HIS A 15 -1.194 -7.891 0.667 1.00 0.00 C ATOM 228 CE1 HIS A 15 -2.562 -9.476 1.098 1.00 0.00 C ATOM 229 NE2 HIS A 15 -2.217 -8.274 1.516 1.00 0.00 N ATOM 0 H HIS A 15 2.167 -8.530 0.227 1.00 0.00 H new ATOM 0 HA HIS A 15 0.794 -10.924 -0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.535 -7.959 -1.502 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.367 -9.249 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.669 -6.949 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.344 -10.068 1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.615 -7.745 2.292 1.00 0.00 H new ATOM 237 N ASN A 16 3.460 -9.893 -2.037 1.00 0.00 N ATOM 238 CA ASN A 16 4.540 -10.217 -2.976 1.00 0.00 C ATOM 239 C ASN A 16 4.608 -9.291 -4.193 1.00 0.00 C ATOM 240 O ASN A 16 5.149 -9.646 -5.239 1.00 0.00 O ATOM 241 CB ASN A 16 4.547 -11.728 -3.400 1.00 0.00 C ATOM 242 CG ASN A 16 5.940 -12.242 -3.817 1.00 0.00 C ATOM 243 OD1 ASN A 16 6.901 -12.143 -3.045 1.00 0.00 O ATOM 244 ND2 ASN A 16 6.030 -12.805 -5.060 1.00 0.00 N ATOM 0 H ASN A 16 3.810 -9.383 -1.226 1.00 0.00 H new ATOM 0 HA ASN A 16 5.454 -10.035 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.179 -12.332 -2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.853 -11.868 -4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.923 -13.169 -5.391 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.204 -12.861 -5.656 1.00 0.00 H new ATOM 251 N THR A 17 4.028 -8.071 -4.063 1.00 0.00 N ATOM 252 CA THR A 17 3.855 -7.058 -5.073 1.00 0.00 C ATOM 253 C THR A 17 4.667 -5.867 -4.595 1.00 0.00 C ATOM 254 O THR A 17 5.610 -6.038 -3.823 1.00 0.00 O ATOM 255 CB THR A 17 2.361 -6.810 -5.314 1.00 0.00 C ATOM 256 OG1 THR A 17 1.632 -6.593 -4.112 1.00 0.00 O ATOM 257 CG2 THR A 17 1.776 -8.052 -6.026 1.00 0.00 C ATOM 0 H THR A 17 3.646 -7.770 -3.166 1.00 0.00 H new ATOM 0 HA THR A 17 4.222 -7.337 -6.060 1.00 0.00 H new ATOM 0 HB THR A 17 2.268 -5.907 -5.917 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.688 -6.439 -4.325 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.712 -7.899 -6.209 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.289 -8.202 -6.976 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.914 -8.931 -5.396 1.00 0.00 H new ATOM 265 N SER A 18 4.345 -4.637 -5.063 1.00 0.00 N ATOM 266 CA SER A 18 5.107 -3.423 -4.799 1.00 0.00 C ATOM 267 C SER A 18 4.287 -2.440 -3.984 1.00 0.00 C ATOM 268 O SER A 18 4.044 -2.647 -2.796 1.00 0.00 O ATOM 269 CB SER A 18 5.650 -2.776 -6.102 1.00 0.00 C ATOM 270 OG SER A 18 6.538 -3.667 -6.762 1.00 0.00 O ATOM 0 H SER A 18 3.525 -4.473 -5.648 1.00 0.00 H new ATOM 0 HA SER A 18 5.979 -3.706 -4.209 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.821 -2.522 -6.763 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.166 -1.845 -5.866 1.00 0.00 H new ATOM 0 HG SER A 18 6.148 -3.943 -7.618 1.00 0.00 H new ATOM 276 N LYS A 19 3.878 -1.316 -4.630 1.00 0.00 N ATOM 277 CA LYS A 19 3.346 -0.084 -4.060 1.00 0.00 C ATOM 278 C LYS A 19 1.892 -0.150 -3.624 1.00 0.00 C ATOM 279 O LYS A 19 1.285 -1.216 -3.550 1.00 0.00 O ATOM 280 CB LYS A 19 3.564 1.105 -5.026 1.00 0.00 C ATOM 281 CG LYS A 19 5.047 1.264 -5.396 1.00 0.00 C ATOM 282 CD LYS A 19 5.334 2.540 -6.198 1.00 0.00 C ATOM 283 CE LYS A 19 5.286 3.847 -5.389 1.00 0.00 C ATOM 284 NZ LYS A 19 6.339 3.871 -4.347 1.00 0.00 N ATOM 0 H LYS A 19 3.922 -1.261 -5.648 1.00 0.00 H new ATOM 0 HA LYS A 19 3.915 0.067 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.976 0.952 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.203 2.023 -4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.644 1.273 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.365 0.398 -5.976 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.320 2.449 -6.653 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.612 2.609 -7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.414 4.697 -6.059 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.307 3.953 -4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.901 4.011 -3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.856 2.969 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.000 4.650 -4.539 1.00 0.00 H new ATOM 298 N GLY A 20 1.325 1.032 -3.296 1.00 0.00 N ATOM 299 CA GLY A 20 -0.027 1.169 -2.817 1.00 0.00 C ATOM 300 C GLY A 20 -0.353 2.623 -2.702 1.00 0.00 C ATOM 301 O GLY A 20 0.463 3.493 -3.000 1.00 0.00 O ATOM 0 H GLY A 20 1.821 1.921 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.721 0.680 -3.501 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.136 0.680 -1.849 1.00 0.00 H new ATOM 305 N TRP A 21 -1.584 2.908 -2.216 1.00 0.00 N ATOM 306 CA TRP A 21 -2.022 4.194 -1.748 1.00 0.00 C ATOM 307 C TRP A 21 -3.067 3.880 -0.703 1.00 0.00 C ATOM 308 O TRP A 21 -3.446 2.727 -0.516 1.00 0.00 O ATOM 309 CB TRP A 21 -2.563 5.130 -2.870 1.00 0.00 C ATOM 310 CG TRP A 21 -3.621 4.554 -3.801 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.962 4.439 -3.577 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.376 3.983 -5.098 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.572 3.801 -4.630 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.615 3.502 -5.573 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.214 3.853 -5.852 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.708 2.852 -6.798 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.316 3.237 -7.106 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.541 2.730 -7.566 1.00 0.00 C ATOM 0 H TRP A 21 -2.313 2.198 -2.147 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.186 4.766 -1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.977 6.021 -2.398 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.718 5.454 -3.477 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.472 4.799 -2.696 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.566 3.585 -4.701 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.266 4.215 -5.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.649 2.454 -7.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.438 3.151 -7.729 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.586 2.238 -8.526 1.00 0.00 H new ATOM 329 N CYS A 22 -3.564 4.925 0.003 1.00 0.00 N ATOM 330 CA CYS A 22 -4.544 4.826 1.066 1.00 0.00 C ATOM 331 C CYS A 22 -5.838 5.416 0.542 1.00 0.00 C ATOM 332 O CYS A 22 -5.842 6.530 0.018 1.00 0.00 O ATOM 333 CB CYS A 22 -4.047 5.608 2.317 1.00 0.00 C ATOM 334 SG CYS A 22 -4.963 5.264 3.856 1.00 0.00 S ATOM 0 H CYS A 22 -3.271 5.886 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.697 3.789 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.995 5.374 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.108 6.676 2.107 1.00 0.00 H new ATOM 339 N ASP A 23 -6.973 4.673 0.691 1.00 0.00 N ATOM 340 CA ASP A 23 -8.310 5.086 0.308 1.00 0.00 C ATOM 341 C ASP A 23 -9.042 5.565 1.549 1.00 0.00 C ATOM 342 O ASP A 23 -9.000 6.753 1.863 1.00 0.00 O ATOM 343 CB ASP A 23 -9.075 3.930 -0.414 1.00 0.00 C ATOM 344 CG ASP A 23 -8.761 3.867 -1.917 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.993 4.724 -2.424 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.320 2.954 -2.581 1.00 0.00 O ATOM 0 H ASP A 23 -6.955 3.738 1.099 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.252 5.906 -0.408 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.812 2.979 0.049 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.148 4.066 -0.275 1.00 0.00 H new ATOM 351 N HIS A 24 -9.742 4.652 2.270 1.00 0.00 N ATOM 352 CA HIS A 24 -10.593 4.986 3.396 1.00 0.00 C ATOM 353 C HIS A 24 -10.613 3.787 4.306 1.00 0.00 C ATOM 354 O HIS A 24 -10.474 3.919 5.522 1.00 0.00 O ATOM 355 CB HIS A 24 -12.052 5.348 2.996 1.00 0.00 C ATOM 356 CG HIS A 24 -12.154 6.585 2.145 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.953 7.864 2.617 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.410 6.718 0.814 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.096 8.699 1.557 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.373 8.051 0.442 1.00 0.00 N ATOM 0 H HIS A 24 -9.717 3.653 2.066 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.185 5.875 3.876 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.491 4.509 2.456 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.643 5.490 3.901 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.614 5.897 0.142 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.995 9.772 1.619 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.526 8.444 -0.487 1.00 0.00 H new ATOM 368 N ARG A 25 -10.799 2.571 3.710 1.00 0.00 N ATOM 369 CA ARG A 25 -10.920 1.268 4.332 1.00 0.00 C ATOM 370 C ARG A 25 -9.600 0.718 4.852 1.00 0.00 C ATOM 371 O ARG A 25 -9.560 0.021 5.865 1.00 0.00 O ATOM 372 CB ARG A 25 -11.511 0.223 3.342 1.00 0.00 C ATOM 373 CG ARG A 25 -12.824 0.644 2.645 1.00 0.00 C ATOM 374 CD ARG A 25 -12.652 1.464 1.350 1.00 0.00 C ATOM 375 NE ARG A 25 -13.963 1.553 0.612 1.00 0.00 N ATOM 376 CZ ARG A 25 -14.969 2.432 0.917 1.00 0.00 C ATOM 377 NH1 ARG A 25 -14.855 3.310 1.954 1.00 0.00 N ATOM 378 NH2 ARG A 25 -16.109 2.427 0.165 1.00 0.00 N ATOM 0 H ARG A 25 -10.871 2.501 2.695 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.588 1.424 5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.765 0.009 2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.688 -0.706 3.883 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.396 -0.254 2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.418 1.228 3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.293 2.465 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.899 0.999 0.714 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.112 0.914 -0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.008 3.322 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.617 3.955 2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.204 1.774 -0.613 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.866 3.076 0.381 1.00 0.00 H new ATOM 392 N GLY A 26 -8.496 1.025 4.129 1.00 0.00 N ATOM 393 CA GLY A 26 -7.180 0.529 4.436 1.00 0.00 C ATOM 394 C GLY A 26 -6.315 0.890 3.281 1.00 0.00 C ATOM 395 O GLY A 26 -6.542 1.881 2.587 1.00 0.00 O ATOM 0 H GLY A 26 -8.520 1.633 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.803 0.973 5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.197 -0.550 4.586 1.00 0.00 H new ATOM 399 N CYS A 27 -5.278 0.044 3.054 1.00 0.00 N ATOM 400 CA CYS A 27 -4.309 0.127 1.976 1.00 0.00 C ATOM 401 C CYS A 27 -4.781 -0.631 0.753 1.00 0.00 C ATOM 402 O CYS A 27 -5.628 -1.523 0.816 1.00 0.00 O ATOM 403 CB CYS A 27 -2.919 -0.441 2.390 1.00 0.00 C ATOM 404 SG CYS A 27 -1.970 0.677 3.460 1.00 0.00 S ATOM 0 H CYS A 27 -5.102 -0.754 3.664 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.209 1.188 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.062 -1.390 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.339 -0.651 1.491 1.00 0.00 H new ATOM 409 N ILE A 28 -4.174 -0.246 -0.397 1.00 0.00 N ATOM 410 CA ILE A 28 -4.351 -0.762 -1.734 1.00 0.00 C ATOM 411 C ILE A 28 -3.020 -1.413 -2.045 1.00 0.00 C ATOM 412 O ILE A 28 -1.978 -0.935 -1.599 1.00 0.00 O ATOM 413 CB ILE A 28 -4.703 0.373 -2.713 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.049 1.039 -2.307 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.709 -0.104 -4.184 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.294 0.195 -2.592 1.00 0.00 C ATOM 0 H ILE A 28 -3.486 0.507 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.175 -1.470 -1.824 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.920 1.128 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.018 1.268 -1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.142 1.988 -2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.963 0.732 -4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.722 -0.483 -4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.447 -0.897 -4.306 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.183 0.740 -2.276 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.356 -0.013 -3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.230 -0.744 -2.043 1.00 0.00 H new ATOM 428 N CYS A 29 -3.030 -2.532 -2.818 1.00 0.00 N ATOM 429 CA CYS A 29 -1.856 -3.227 -3.295 1.00 0.00 C ATOM 430 C CYS A 29 -1.827 -3.075 -4.801 1.00 0.00 C ATOM 431 O CYS A 29 -2.770 -3.462 -5.489 1.00 0.00 O ATOM 432 CB CYS A 29 -1.921 -4.751 -2.988 1.00 0.00 C ATOM 433 SG CYS A 29 -1.753 -5.148 -1.228 1.00 0.00 S ATOM 0 H CYS A 29 -3.898 -2.971 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.978 -2.808 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.870 -5.146 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.132 -5.258 -3.543 1.00 0.00 H new ATOM 438 N GLU A 30 -0.702 -2.536 -5.335 1.00 0.00 N ATOM 439 CA GLU A 30 -0.360 -2.495 -6.745 1.00 0.00 C ATOM 440 C GLU A 30 0.928 -3.269 -6.890 1.00 0.00 C ATOM 441 O GLU A 30 1.724 -3.332 -5.958 1.00 0.00 O ATOM 442 CB GLU A 30 -0.144 -1.052 -7.274 1.00 0.00 C ATOM 443 CG GLU A 30 -1.380 -0.144 -7.141 1.00 0.00 C ATOM 444 CD GLU A 30 -2.553 -0.693 -7.953 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.399 -0.834 -9.196 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.620 -0.971 -7.343 1.00 0.00 O ATOM 0 H GLU A 30 0.013 -2.102 -4.751 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.181 -2.917 -7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.687 -0.599 -6.733 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.147 -1.101 -8.323 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.665 -0.063 -6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.135 0.862 -7.483 1.00 0.00 H new ATOM 453 N SER A 31 1.149 -3.868 -8.085 1.00 0.00 N ATOM 454 CA SER A 31 2.334 -4.630 -8.437 1.00 0.00 C ATOM 455 C SER A 31 3.259 -3.731 -9.279 1.00 0.00 C ATOM 456 O SER A 31 2.737 -2.908 -10.078 1.00 0.00 O ATOM 457 CB SER A 31 1.968 -5.894 -9.257 1.00 0.00 C ATOM 458 OG SER A 31 3.094 -6.741 -9.455 1.00 0.00 O ATOM 459 OXT SER A 31 4.502 -3.891 -9.156 1.00 0.00 O ATOM 0 H SER A 31 0.472 -3.822 -8.846 1.00 0.00 H new ATOM 0 HA SER A 31 2.830 -4.952 -7.522 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.184 -6.447 -8.741 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.564 -5.595 -10.224 1.00 0.00 H new ATOM 0 HG SER A 31 2.825 -7.527 -9.974 1.00 0.00 H new