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+ -125:sc= 0.101 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 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=-0.00618 X(o=-0.0062,f=-0.0062) USER MOD Single : A 15 HIS : no HD1:sc=-0.00895 X(o=-0.009,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 80:sc=-0.00586 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0.118 (180deg=0.0948) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.062 3.374 7.574 1.00 0.00 N ATOM 2 CA CYS A 1 -3.109 4.313 6.923 1.00 0.00 C ATOM 3 C CYS A 1 -3.483 5.749 7.179 1.00 0.00 C ATOM 4 O CYS A 1 -4.546 6.053 7.722 1.00 0.00 O ATOM 5 CB CYS A 1 -2.960 3.992 5.398 1.00 0.00 C ATOM 6 SG CYS A 1 -4.494 3.995 4.394 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.538 2.719 8.189 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.745 3.912 8.144 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.570 2.834 6.845 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.128 4.168 7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.270 4.716 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.494 3.011 5.302 1.00 0.00 H new ATOM 13 N THR A 2 -2.589 6.679 6.756 1.00 0.00 N ATOM 14 CA THR A 2 -2.777 8.114 6.847 1.00 0.00 C ATOM 15 C THR A 2 -2.115 8.724 5.623 1.00 0.00 C ATOM 16 O THR A 2 -2.542 9.775 5.148 1.00 0.00 O ATOM 17 CB THR A 2 -2.299 8.694 8.192 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.667 10.061 8.368 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.780 8.513 8.430 1.00 0.00 C ATOM 0 H THR A 2 -1.697 6.423 6.333 1.00 0.00 H new ATOM 0 HA THR A 2 -3.836 8.370 6.841 1.00 0.00 H new ATOM 0 HB THR A 2 -2.822 8.106 8.946 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.341 10.378 9.236 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.509 8.943 9.394 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.535 7.451 8.425 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.225 9.017 7.639 1.00 0.00 H new ATOM 27 N THR A 3 -1.045 8.067 5.092 1.00 0.00 N ATOM 28 CA THR A 3 -0.263 8.505 3.948 1.00 0.00 C ATOM 29 C THR A 3 -0.284 7.392 2.922 1.00 0.00 C ATOM 30 O THR A 3 -0.544 6.233 3.243 1.00 0.00 O ATOM 31 CB THR A 3 1.179 8.907 4.306 1.00 0.00 C ATOM 32 OG1 THR A 3 1.824 7.954 5.151 1.00 0.00 O ATOM 33 CG2 THR A 3 1.158 10.278 5.016 1.00 0.00 C ATOM 0 H THR A 3 -0.708 7.186 5.480 1.00 0.00 H new ATOM 0 HA THR A 3 -0.714 9.413 3.547 1.00 0.00 H new ATOM 0 HB THR A 3 1.745 8.953 3.376 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.736 8.255 5.347 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.176 10.570 5.273 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.723 11.025 4.352 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.560 10.208 5.925 1.00 0.00 H new ATOM 41 N SER A 4 0.047 7.756 1.646 1.00 0.00 N ATOM 42 CA SER A 4 0.161 6.929 0.450 1.00 0.00 C ATOM 43 C SER A 4 1.367 6.003 0.472 1.00 0.00 C ATOM 44 O SER A 4 1.313 4.901 -0.070 1.00 0.00 O ATOM 45 CB SER A 4 0.148 7.793 -0.848 1.00 0.00 C ATOM 46 OG SER A 4 1.129 8.829 -0.843 1.00 0.00 O ATOM 0 H SER A 4 0.256 8.731 1.432 1.00 0.00 H new ATOM 0 HA SER A 4 -0.722 6.289 0.447 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.316 7.146 -1.709 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.840 8.237 -0.971 1.00 0.00 H new ATOM 0 HG SER A 4 1.075 9.335 -1.681 1.00 0.00 H new ATOM 52 N LYS A 5 2.468 6.450 1.146 1.00 0.00 N ATOM 53 CA LYS A 5 3.761 5.797 1.275 1.00 0.00 C ATOM 54 C LYS A 5 3.864 4.886 2.488 1.00 0.00 C ATOM 55 O LYS A 5 4.952 4.462 2.872 1.00 0.00 O ATOM 56 CB LYS A 5 4.916 6.827 1.254 1.00 0.00 C ATOM 57 CG LYS A 5 4.839 7.872 2.374 1.00 0.00 C ATOM 58 CD LYS A 5 5.911 8.964 2.261 1.00 0.00 C ATOM 59 CE LYS A 5 5.802 10.013 3.376 1.00 0.00 C ATOM 60 NZ LYS A 5 6.847 11.052 3.232 1.00 0.00 N ATOM 0 H LYS A 5 2.450 7.342 1.641 1.00 0.00 H new ATOM 0 HA LYS A 5 3.855 5.150 0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.865 6.296 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.915 7.339 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.853 8.337 2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.941 7.371 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.899 8.504 2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.822 9.457 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.816 10.477 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.898 9.528 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.751 11.749 3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.786 10.609 3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.738 11.529 2.314 1.00 0.00 H new ATOM 74 N GLU A 6 2.693 4.551 3.089 1.00 0.00 N ATOM 75 CA GLU A 6 2.503 3.617 4.183 1.00 0.00 C ATOM 76 C GLU A 6 1.714 2.428 3.654 1.00 0.00 C ATOM 77 O GLU A 6 1.397 1.490 4.384 1.00 0.00 O ATOM 78 CB GLU A 6 1.797 4.326 5.372 1.00 0.00 C ATOM 79 CG GLU A 6 1.815 3.557 6.706 1.00 0.00 C ATOM 80 CD GLU A 6 1.359 4.484 7.833 1.00 0.00 C ATOM 81 OE1 GLU A 6 0.209 4.989 7.754 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.156 4.701 8.784 1.00 0.00 O ATOM 0 H GLU A 6 1.810 4.964 2.788 1.00 0.00 H new ATOM 0 HA GLU A 6 3.458 3.256 4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.268 5.297 5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.760 4.516 5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.159 2.689 6.647 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.819 3.185 6.910 1.00 0.00 H new ATOM 89 N CYS A 7 1.406 2.448 2.325 1.00 0.00 N ATOM 90 CA CYS A 7 0.738 1.399 1.576 1.00 0.00 C ATOM 91 C CYS A 7 1.679 0.880 0.504 1.00 0.00 C ATOM 92 O CYS A 7 1.268 0.131 -0.378 1.00 0.00 O ATOM 93 CB CYS A 7 -0.577 1.899 0.915 1.00 0.00 C ATOM 94 SG CYS A 7 -1.791 2.528 2.123 1.00 0.00 S ATOM 0 H CYS A 7 1.639 3.249 1.738 1.00 0.00 H new ATOM 0 HA CYS A 7 0.473 0.604 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.341 2.689 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.026 1.082 0.349 1.00 0.00 H new ATOM 99 N TRP A 8 2.988 1.262 0.569 1.00 0.00 N ATOM 100 CA TRP A 8 4.043 0.903 -0.373 1.00 0.00 C ATOM 101 C TRP A 8 4.780 -0.340 0.071 1.00 0.00 C ATOM 102 O TRP A 8 5.382 -1.019 -0.755 1.00 0.00 O ATOM 103 CB TRP A 8 5.073 2.039 -0.569 1.00 0.00 C ATOM 104 CG TRP A 8 4.558 3.253 -1.316 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.328 3.536 -1.838 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.384 4.388 -1.598 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.316 4.799 -2.387 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.579 5.336 -2.264 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.715 4.642 -1.309 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.104 6.566 -2.651 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.248 5.877 -1.699 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.453 6.827 -2.362 1.00 0.00 C ATOM 0 H TRP A 8 3.332 1.857 1.323 1.00 0.00 H new ATOM 0 HA TRP A 8 3.540 0.718 -1.322 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.429 2.359 0.410 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.933 1.639 -1.106 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.483 2.863 -1.822 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.510 5.258 -2.812 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.323 3.910 -0.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.492 7.297 -3.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.283 6.102 -1.488 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.886 7.772 -2.654 1.00 0.00 H new ATOM 123 N SER A 9 4.750 -0.638 1.395 1.00 0.00 N ATOM 124 CA SER A 9 5.392 -1.780 2.018 1.00 0.00 C ATOM 125 C SER A 9 4.367 -2.431 2.924 1.00 0.00 C ATOM 126 O SER A 9 4.587 -2.575 4.125 1.00 0.00 O ATOM 127 CB SER A 9 6.703 -1.388 2.767 1.00 0.00 C ATOM 128 OG SER A 9 6.540 -0.283 3.654 1.00 0.00 O ATOM 0 H SER A 9 4.253 -0.054 2.068 1.00 0.00 H new ATOM 0 HA SER A 9 5.718 -2.492 1.260 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.061 -2.248 3.332 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.473 -1.146 2.034 1.00 0.00 H new ATOM 0 HG SER A 9 7.394 -0.087 4.093 1.00 0.00 H new ATOM 134 N VAL A 10 3.199 -2.834 2.346 1.00 0.00 N ATOM 135 CA VAL A 10 2.055 -3.373 3.066 1.00 0.00 C ATOM 136 C VAL A 10 1.742 -4.747 2.529 1.00 0.00 C ATOM 137 O VAL A 10 1.546 -5.696 3.286 1.00 0.00 O ATOM 138 CB VAL A 10 0.866 -2.401 3.034 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.107 -2.310 1.690 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.079 -2.675 4.222 1.00 0.00 C ATOM 0 H VAL A 10 3.044 -2.783 1.339 1.00 0.00 H new ATOM 0 HA VAL A 10 2.292 -3.485 4.124 1.00 0.00 H new ATOM 0 HB VAL A 10 1.302 -1.407 3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.711 -1.596 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.791 -1.980 0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.294 -3.290 1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.918 -1.979 4.188 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.453 -3.697 4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.465 -2.542 5.157 1.00 0.00 H new ATOM 150 N CYS A 11 1.698 -4.855 1.177 1.00 0.00 N ATOM 151 CA CYS A 11 1.372 -6.043 0.403 1.00 0.00 C ATOM 152 C CYS A 11 2.603 -6.614 -0.262 1.00 0.00 C ATOM 153 O CYS A 11 2.510 -7.636 -0.931 1.00 0.00 O ATOM 154 CB CYS A 11 0.289 -5.751 -0.671 1.00 0.00 C ATOM 155 SG CYS A 11 -1.388 -5.656 0.021 1.00 0.00 S ATOM 0 H CYS A 11 1.905 -4.056 0.577 1.00 0.00 H new ATOM 0 HA CYS A 11 0.973 -6.776 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.524 -4.811 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.319 -6.532 -1.431 1.00 0.00 H new ATOM 160 N GLN A 12 3.794 -5.982 -0.084 1.00 0.00 N ATOM 161 CA GLN A 12 5.104 -6.511 -0.444 1.00 0.00 C ATOM 162 C GLN A 12 5.862 -6.847 0.819 1.00 0.00 C ATOM 163 O GLN A 12 7.071 -7.072 0.808 1.00 0.00 O ATOM 164 CB GLN A 12 5.886 -5.568 -1.385 1.00 0.00 C ATOM 165 CG GLN A 12 5.876 -4.068 -1.068 1.00 0.00 C ATOM 166 CD GLN A 12 7.300 -3.537 -0.865 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.827 -2.819 -1.724 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.923 -3.902 0.296 1.00 0.00 N ATOM 0 H GLN A 12 3.852 -5.053 0.333 1.00 0.00 H new ATOM 0 HA GLN A 12 4.971 -7.426 -1.021 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.924 -5.899 -1.403 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.492 -5.699 -2.393 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.394 -3.525 -1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.286 -3.887 -0.170 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.439 -4.497 0.969 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.871 -3.580 0.489 1.00 0.00 H new ATOM 177 N ARG A 13 5.092 -6.954 1.935 1.00 0.00 N ATOM 178 CA ARG A 13 5.428 -7.572 3.197 1.00 0.00 C ATOM 179 C ARG A 13 4.637 -8.875 3.304 1.00 0.00 C ATOM 180 O ARG A 13 4.804 -9.643 4.251 1.00 0.00 O ATOM 181 CB ARG A 13 5.095 -6.590 4.354 1.00 0.00 C ATOM 182 CG ARG A 13 5.682 -6.953 5.731 1.00 0.00 C ATOM 183 CD ARG A 13 5.444 -5.876 6.804 1.00 0.00 C ATOM 184 NE ARG A 13 6.181 -4.623 6.410 1.00 0.00 N ATOM 185 CZ ARG A 13 6.120 -3.458 7.129 1.00 0.00 C ATOM 186 NH1 ARG A 13 5.375 -3.376 8.267 1.00 0.00 N ATOM 187 NH2 ARG A 13 6.811 -2.365 6.692 1.00 0.00 N ATOM 0 H ARG A 13 4.147 -6.571 1.951 1.00 0.00 H new ATOM 0 HA ARG A 13 6.492 -7.800 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.453 -5.598 4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.011 -6.523 4.448 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.244 -7.893 6.067 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.754 -7.120 5.627 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.378 -5.671 6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.792 -6.228 7.775 1.00 0.00 H new ATOM 0 HE ARG A 13 6.754 -4.643 5.566 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.853 -4.189 8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.340 -2.502 8.791 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.366 -2.420 5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.773 -1.493 7.220 1.00 0.00 H new ATOM 201 N LEU A 14 3.752 -9.148 2.298 1.00 0.00 N ATOM 202 CA LEU A 14 2.879 -10.302 2.188 1.00 0.00 C ATOM 203 C LEU A 14 3.263 -11.074 0.943 1.00 0.00 C ATOM 204 O LEU A 14 3.470 -12.284 1.000 1.00 0.00 O ATOM 205 CB LEU A 14 1.375 -9.911 2.093 1.00 0.00 C ATOM 206 CG LEU A 14 0.833 -9.153 3.332 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.594 -8.634 3.075 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.890 -9.994 4.622 1.00 0.00 C ATOM 0 H LEU A 14 3.642 -8.514 1.507 1.00 0.00 H new ATOM 0 HA LEU A 14 3.003 -10.901 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.228 -9.290 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.785 -10.816 1.949 1.00 0.00 H new ATOM 0 HG LEU A 14 1.493 -8.300 3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.954 -8.106 3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.586 -7.954 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.254 -9.475 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.497 -9.410 5.455 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.290 -10.895 4.496 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.923 -10.272 4.829 1.00 0.00 H new ATOM 220 N HIS A 15 3.343 -10.370 -0.225 1.00 0.00 N ATOM 221 CA HIS A 15 3.576 -10.926 -1.552 1.00 0.00 C ATOM 222 C HIS A 15 5.038 -10.780 -1.925 1.00 0.00 C ATOM 223 O HIS A 15 5.849 -11.599 -1.494 1.00 0.00 O ATOM 224 CB HIS A 15 2.632 -10.330 -2.635 1.00 0.00 C ATOM 225 CG HIS A 15 1.177 -10.448 -2.254 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.569 -11.634 -1.896 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.207 -9.495 -2.160 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.722 -11.339 -1.603 1.00 0.00 C ATOM 229 NE2 HIS A 15 -0.988 -10.055 -1.748 1.00 0.00 N ATOM 0 H HIS A 15 3.239 -9.355 -0.245 1.00 0.00 H new ATOM 0 HA HIS A 15 3.332 -11.988 -1.513 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.880 -9.280 -2.792 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.800 -10.843 -3.582 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.352 -8.447 -2.377 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.450 -12.072 -1.287 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.877 -9.581 -1.591 1.00 0.00 H new ATOM 237 N ASN A 16 5.423 -9.751 -2.736 1.00 0.00 N ATOM 238 CA ASN A 16 6.802 -9.602 -3.167 1.00 0.00 C ATOM 239 C ASN A 16 7.101 -8.167 -3.526 1.00 0.00 C ATOM 240 O ASN A 16 8.018 -7.583 -2.951 1.00 0.00 O ATOM 241 CB ASN A 16 7.186 -10.569 -4.343 1.00 0.00 C ATOM 242 CG ASN A 16 8.706 -10.696 -4.570 1.00 0.00 C ATOM 243 OD1 ASN A 16 9.217 -10.302 -5.626 1.00 0.00 O ATOM 244 ND2 ASN A 16 9.420 -11.262 -3.552 1.00 0.00 N ATOM 0 H ASN A 16 4.790 -9.033 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 16 7.425 -9.888 -2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.774 -11.557 -4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.719 -10.213 -5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.430 -11.378 -3.640 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.944 -11.568 -2.704 1.00 0.00 H new ATOM 251 N THR A 17 6.376 -7.573 -4.515 1.00 0.00 N ATOM 252 CA THR A 17 6.595 -6.213 -4.990 1.00 0.00 C ATOM 253 C THR A 17 5.229 -5.578 -5.126 1.00 0.00 C ATOM 254 O THR A 17 4.333 -6.135 -5.760 1.00 0.00 O ATOM 255 CB THR A 17 7.405 -6.094 -6.288 1.00 0.00 C ATOM 256 OG1 THR A 17 6.932 -6.953 -7.326 1.00 0.00 O ATOM 257 CG2 THR A 17 8.889 -6.422 -6.012 1.00 0.00 C ATOM 0 H THR A 17 5.615 -8.049 -5.000 1.00 0.00 H new ATOM 0 HA THR A 17 7.221 -5.694 -4.264 1.00 0.00 H new ATOM 0 HB THR A 17 7.288 -5.066 -6.631 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.484 -6.833 -8.127 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.459 -6.336 -6.937 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.285 -5.723 -5.275 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.972 -7.439 -5.628 1.00 0.00 H new ATOM 265 N SER A 18 5.058 -4.387 -4.492 1.00 0.00 N ATOM 266 CA SER A 18 3.796 -3.683 -4.378 1.00 0.00 C ATOM 267 C SER A 18 4.037 -2.201 -4.307 1.00 0.00 C ATOM 268 O SER A 18 5.064 -1.732 -3.819 1.00 0.00 O ATOM 269 CB SER A 18 2.867 -4.099 -3.204 1.00 0.00 C ATOM 270 OG SER A 18 2.533 -5.474 -3.301 1.00 0.00 O ATOM 0 H SER A 18 5.829 -3.894 -4.041 1.00 0.00 H new ATOM 0 HA SER A 18 3.257 -3.973 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.363 -3.905 -2.253 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.959 -3.496 -3.219 1.00 0.00 H new ATOM 0 HG SER A 18 3.274 -6.016 -2.957 1.00 0.00 H new ATOM 276 N LYS A 19 3.013 -1.441 -4.776 1.00 0.00 N ATOM 277 CA LYS A 19 2.836 -0.012 -4.630 1.00 0.00 C ATOM 278 C LYS A 19 1.458 0.130 -4.028 1.00 0.00 C ATOM 279 O LYS A 19 0.752 -0.857 -3.827 1.00 0.00 O ATOM 280 CB LYS A 19 2.923 0.747 -5.986 1.00 0.00 C ATOM 281 CG LYS A 19 4.345 0.835 -6.579 1.00 0.00 C ATOM 282 CD LYS A 19 5.131 2.114 -6.218 1.00 0.00 C ATOM 283 CE LYS A 19 5.479 2.311 -4.734 1.00 0.00 C ATOM 284 NZ LYS A 19 6.327 1.212 -4.216 1.00 0.00 N ATOM 0 H LYS A 19 2.246 -1.862 -5.300 1.00 0.00 H new ATOM 0 HA LYS A 19 3.624 0.423 -4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.272 0.253 -6.707 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.537 1.757 -5.848 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.916 -0.030 -6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.273 0.766 -7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.059 2.116 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.551 2.975 -6.549 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.997 3.261 -4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.560 2.367 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.652 1.447 -3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.775 0.331 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.150 1.086 -4.839 1.00 0.00 H new ATOM 298 N GLY A 20 1.042 1.376 -3.708 1.00 0.00 N ATOM 299 CA GLY A 20 -0.236 1.595 -3.079 1.00 0.00 C ATOM 300 C GLY A 20 -0.464 3.050 -2.863 1.00 0.00 C ATOM 301 O GLY A 20 0.403 3.887 -3.101 1.00 0.00 O ATOM 0 H GLY A 20 1.582 2.224 -3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.031 1.184 -3.702 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.274 1.069 -2.125 1.00 0.00 H new ATOM 305 N TRP A 21 -1.682 3.370 -2.370 1.00 0.00 N ATOM 306 CA TRP A 21 -2.072 4.661 -1.880 1.00 0.00 C ATOM 307 C TRP A 21 -3.115 4.371 -0.834 1.00 0.00 C ATOM 308 O TRP A 21 -3.586 3.243 -0.701 1.00 0.00 O ATOM 309 CB TRP A 21 -2.585 5.631 -2.985 1.00 0.00 C ATOM 310 CG TRP A 21 -3.632 5.084 -3.952 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.992 5.098 -3.814 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.358 4.389 -5.185 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.589 4.445 -4.865 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.605 3.994 -5.717 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.167 4.076 -5.835 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.678 3.267 -6.901 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.241 3.335 -7.022 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.479 2.938 -7.549 1.00 0.00 C ATOM 0 H TRP A 21 -2.436 2.686 -2.311 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.215 5.197 -1.473 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.002 6.512 -2.497 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.727 5.966 -3.568 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.523 5.558 -2.994 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.593 4.316 -4.993 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.215 4.395 -5.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.631 2.965 -7.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.332 3.066 -7.539 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.509 2.371 -8.467 1.00 0.00 H new ATOM 329 N CYS A 22 -3.497 5.409 -0.051 1.00 0.00 N ATOM 330 CA CYS A 22 -4.410 5.320 1.069 1.00 0.00 C ATOM 331 C CYS A 22 -5.743 5.904 0.652 1.00 0.00 C ATOM 332 O CYS A 22 -5.839 7.075 0.288 1.00 0.00 O ATOM 333 CB CYS A 22 -3.825 6.084 2.292 1.00 0.00 C ATOM 334 SG CYS A 22 -4.759 5.932 3.855 1.00 0.00 S ATOM 0 H CYS A 22 -3.154 6.357 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.550 4.279 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.809 5.730 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.755 7.141 2.035 1.00 0.00 H new ATOM 339 N ASP A 23 -6.811 5.066 0.749 1.00 0.00 N ATOM 340 CA ASP A 23 -8.207 5.420 0.618 1.00 0.00 C ATOM 341 C ASP A 23 -8.781 5.293 2.020 1.00 0.00 C ATOM 342 O ASP A 23 -8.072 4.928 2.958 1.00 0.00 O ATOM 343 CB ASP A 23 -8.898 4.468 -0.408 1.00 0.00 C ATOM 344 CG ASP A 23 -8.633 4.898 -1.860 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.992 5.959 -2.084 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.091 4.159 -2.770 1.00 0.00 O ATOM 0 H ASP A 23 -6.687 4.070 0.932 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.363 6.429 0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.536 3.451 -0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.972 4.455 -0.224 1.00 0.00 H new ATOM 351 N HIS A 24 -10.097 5.610 2.209 1.00 0.00 N ATOM 352 CA HIS A 24 -10.791 5.679 3.493 1.00 0.00 C ATOM 353 C HIS A 24 -11.350 4.339 3.957 1.00 0.00 C ATOM 354 O HIS A 24 -12.092 4.269 4.935 1.00 0.00 O ATOM 355 CB HIS A 24 -11.935 6.729 3.466 1.00 0.00 C ATOM 356 CG HIS A 24 -11.452 8.113 3.115 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.227 8.567 1.831 1.00 0.00 N ATOM 358 CD2 HIS A 24 -11.124 9.148 3.934 1.00 0.00 C ATOM 359 CE1 HIS A 24 -10.778 9.843 1.940 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.700 10.239 3.196 1.00 0.00 N ATOM 0 H HIS A 24 -10.712 5.830 1.425 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.029 5.983 4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.689 6.419 2.743 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.420 6.755 4.442 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.186 9.122 5.012 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.515 10.463 1.096 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.395 11.147 3.545 1.00 0.00 H new ATOM 368 N ARG A 25 -10.970 3.242 3.248 1.00 0.00 N ATOM 369 CA ARG A 25 -11.285 1.855 3.504 1.00 0.00 C ATOM 370 C ARG A 25 -10.122 1.208 4.226 1.00 0.00 C ATOM 371 O ARG A 25 -10.292 0.447 5.177 1.00 0.00 O ATOM 372 CB ARG A 25 -11.511 1.104 2.163 1.00 0.00 C ATOM 373 CG ARG A 25 -12.513 1.776 1.202 1.00 0.00 C ATOM 374 CD ARG A 25 -13.985 1.700 1.640 1.00 0.00 C ATOM 375 NE ARG A 25 -14.274 2.778 2.647 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.503 2.967 3.221 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.562 2.176 2.887 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.665 3.965 4.138 1.00 0.00 N ATOM 0 H ARG A 25 -10.387 3.340 2.417 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.189 1.802 4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.553 1.004 1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.862 0.096 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.237 2.824 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.418 1.313 0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.638 1.814 0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.195 0.721 2.071 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.514 3.402 2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.445 1.431 2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.471 2.330 3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.876 4.560 4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.576 4.116 4.572 1.00 0.00 H new ATOM 392 N GLY A 26 -8.904 1.516 3.725 1.00 0.00 N ATOM 393 CA GLY A 26 -7.650 0.947 4.152 1.00 0.00 C ATOM 394 C GLY A 26 -6.672 1.301 3.083 1.00 0.00 C ATOM 395 O GLY A 26 -6.834 2.292 2.372 1.00 0.00 O ATOM 0 H GLY A 26 -8.787 2.202 2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.342 1.352 5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.729 -0.134 4.271 1.00 0.00 H new ATOM 399 N CYS A 27 -5.621 0.456 2.927 1.00 0.00 N ATOM 400 CA CYS A 27 -4.614 0.533 1.877 1.00 0.00 C ATOM 401 C CYS A 27 -5.086 -0.178 0.623 1.00 0.00 C ATOM 402 O CYS A 27 -5.698 -1.243 0.670 1.00 0.00 O ATOM 403 CB CYS A 27 -3.254 -0.115 2.287 1.00 0.00 C ATOM 404 SG CYS A 27 -2.209 0.944 3.328 1.00 0.00 S ATOM 0 H CYS A 27 -5.460 -0.324 3.564 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.465 1.598 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.453 -1.045 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.702 -0.376 1.384 1.00 0.00 H new ATOM 409 N ILE A 28 -4.720 0.431 -0.537 1.00 0.00 N ATOM 410 CA ILE A 28 -4.804 -0.087 -1.892 1.00 0.00 C ATOM 411 C ILE A 28 -3.479 -0.765 -2.173 1.00 0.00 C ATOM 412 O ILE A 28 -2.425 -0.218 -1.858 1.00 0.00 O ATOM 413 CB ILE A 28 -5.077 1.031 -2.910 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.397 1.771 -2.560 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.081 0.490 -4.360 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.677 0.982 -2.846 1.00 0.00 C ATOM 0 H ILE A 28 -4.329 1.373 -0.526 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.634 -0.787 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.264 1.755 -2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.379 2.034 -1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.431 2.705 -3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.277 1.308 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.111 0.048 -4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.858 -0.267 -4.464 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.544 1.582 -2.569 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.727 0.742 -3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.673 0.060 -2.265 1.00 0.00 H new ATOM 428 N CYS A 29 -3.515 -1.989 -2.765 1.00 0.00 N ATOM 429 CA CYS A 29 -2.359 -2.757 -3.150 1.00 0.00 C ATOM 430 C CYS A 29 -2.442 -2.969 -4.641 1.00 0.00 C ATOM 431 O CYS A 29 -3.425 -3.494 -5.161 1.00 0.00 O ATOM 432 CB CYS A 29 -2.298 -4.118 -2.418 1.00 0.00 C ATOM 433 SG CYS A 29 -2.052 -3.862 -0.638 1.00 0.00 S ATOM 0 H CYS A 29 -4.393 -2.461 -2.983 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.453 -2.217 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.221 -4.673 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.484 -4.720 -2.822 1.00 0.00 H new ATOM 438 N GLU A 30 -1.354 -2.560 -5.346 1.00 0.00 N ATOM 439 CA GLU A 30 -1.122 -2.686 -6.775 1.00 0.00 C ATOM 440 C GLU A 30 -0.075 -3.757 -7.019 1.00 0.00 C ATOM 441 O GLU A 30 0.772 -3.649 -7.905 1.00 0.00 O ATOM 442 CB GLU A 30 -0.622 -1.343 -7.349 1.00 0.00 C ATOM 443 CG GLU A 30 -1.627 -0.187 -7.196 1.00 0.00 C ATOM 444 CD GLU A 30 -2.904 -0.490 -7.978 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.818 -0.606 -9.230 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.982 -0.606 -7.337 1.00 0.00 O ATOM 0 H GLU A 30 -0.571 -2.103 -4.879 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.055 -2.960 -7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.309 -1.070 -6.852 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.392 -1.474 -8.406 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.864 -0.039 -6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.183 0.741 -7.557 1.00 0.00 H new ATOM 453 N SER A 31 -0.156 -4.824 -6.199 1.00 0.00 N ATOM 454 CA SER A 31 0.633 -6.042 -6.207 1.00 0.00 C ATOM 455 C SER A 31 0.609 -6.794 -7.558 1.00 0.00 C ATOM 456 O SER A 31 -0.498 -6.962 -8.133 1.00 0.00 O ATOM 457 CB SER A 31 0.187 -7.020 -5.085 1.00 0.00 C ATOM 458 OG SER A 31 -1.190 -7.368 -5.183 1.00 0.00 O ATOM 459 OXT SER A 31 1.706 -7.222 -8.006 1.00 0.00 O ATOM 0 H SER A 31 -0.846 -4.842 -5.448 1.00 0.00 H new ATOM 0 HA SER A 31 1.655 -5.708 -6.031 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.792 -7.925 -5.135 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.375 -6.564 -4.113 1.00 0.00 H new ATOM 0 HG SER A 31 -1.424 -7.985 -4.459 1.00 0.00 H new TER 465 SER A 31