USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0.277! C(o=0.28!,f=-8.3!) USER MOD Single : A 6 LYS NZ :NH3+ 138:sc= -0.575 (180deg=-2.96!) USER MOD Single : A 10 SER OG : rot 72:sc= 0.299 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0382 (180deg=-0.276) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc=-0.00465 (180deg=-0.521) USER MOD Single : A 29 MET CE :methyl 148:sc= -0.0252 (180deg=-1.07) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -173:sc=-0.00637 (180deg=-0.0367) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 2.108 4.691 3.509 1.00 0.00 N ATOM 40 CA ILE A 3 2.751 4.197 4.762 1.00 0.00 C ATOM 41 C ILE A 3 4.215 3.846 4.486 1.00 0.00 C ATOM 42 O ILE A 3 4.588 3.536 3.371 1.00 0.00 O ATOM 43 CB ILE A 3 1.963 2.948 5.167 1.00 0.00 C ATOM 44 CG1 ILE A 3 1.686 2.090 3.931 1.00 0.00 C ATOM 45 CG2 ILE A 3 0.636 3.362 5.805 1.00 0.00 C ATOM 46 CD1 ILE A 3 1.473 0.634 4.354 1.00 0.00 C ATOM 0 HA ILE A 3 2.739 4.946 5.554 1.00 0.00 H new ATOM 0 HB ILE A 3 2.548 2.373 5.885 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.804 2.460 3.409 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.521 2.158 3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.077 2.471 6.092 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.831 3.969 6.689 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.053 3.941 5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.276 0.024 3.472 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.368 0.267 4.857 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.624 0.573 5.035 1.00 0.00 H new ATOM 58 N ASN A 4 5.048 3.901 5.487 1.00 0.00 N ATOM 59 CA ASN A 4 6.488 3.581 5.274 1.00 0.00 C ATOM 60 C ASN A 4 6.802 2.153 5.732 1.00 0.00 C ATOM 61 O ASN A 4 7.683 1.930 6.538 1.00 0.00 O ATOM 62 CB ASN A 4 7.244 4.598 6.128 1.00 0.00 C ATOM 63 CG ASN A 4 6.780 4.489 7.581 1.00 0.00 C ATOM 64 OD1 ASN A 4 5.699 4.006 7.851 1.00 0.00 O ATOM 65 ND2 ASN A 4 7.557 4.924 8.536 1.00 0.00 N ATOM 0 H ASN A 4 4.795 4.153 6.442 1.00 0.00 H new ATOM 0 HA ASN A 4 6.768 3.635 4.222 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.317 4.417 6.063 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.067 5.606 5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.256 4.858 9.508 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.465 5.330 8.310 1.00 0.00 H new ATOM 72 N ALA A 5 6.095 1.184 5.216 1.00 0.00 N ATOM 73 CA ALA A 5 6.361 -0.228 5.616 1.00 0.00 C ATOM 74 C ALA A 5 7.336 -0.871 4.625 1.00 0.00 C ATOM 75 O ALA A 5 7.491 -2.075 4.582 1.00 0.00 O ATOM 76 CB ALA A 5 5.001 -0.924 5.559 1.00 0.00 C ATOM 0 H ALA A 5 5.345 1.309 4.535 1.00 0.00 H new ATOM 0 HA ALA A 5 6.810 -0.303 6.607 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.116 -1.971 5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.313 -0.435 6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.603 -0.863 4.546 1.00 0.00 H new ATOM 82 N LYS A 6 7.994 -0.073 3.829 1.00 0.00 N ATOM 83 CA LYS A 6 8.958 -0.632 2.839 1.00 0.00 C ATOM 84 C LYS A 6 8.332 -1.814 2.096 1.00 0.00 C ATOM 85 O LYS A 6 8.516 -2.958 2.463 1.00 0.00 O ATOM 86 CB LYS A 6 10.154 -1.096 3.670 1.00 0.00 C ATOM 87 CG LYS A 6 11.175 0.039 3.777 1.00 0.00 C ATOM 88 CD LYS A 6 11.735 0.352 2.387 1.00 0.00 C ATOM 89 CE LYS A 6 13.239 0.615 2.488 1.00 0.00 C ATOM 90 NZ LYS A 6 13.792 -0.578 3.187 1.00 0.00 N ATOM 0 H LYS A 6 7.906 0.943 3.822 1.00 0.00 H new ATOM 0 HA LYS A 6 9.244 0.101 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.824 -1.397 4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.614 -1.970 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.705 0.927 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.983 -0.246 4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.546 -0.482 1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.230 1.223 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.686 0.737 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.443 1.529 3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.681 -0.867 2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.975 -0.343 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.107 -1.359 3.136 1.00 0.00 H new ATOM 104 N CYS A 7 7.596 -1.550 1.051 1.00 0.00 N ATOM 105 CA CYS A 7 6.966 -2.663 0.287 1.00 0.00 C ATOM 106 C CYS A 7 8.044 -3.458 -0.454 1.00 0.00 C ATOM 107 O CYS A 7 9.223 -3.298 -0.205 1.00 0.00 O ATOM 108 CB CYS A 7 6.016 -1.984 -0.701 1.00 0.00 C ATOM 109 SG CYS A 7 6.928 -0.768 -1.681 1.00 0.00 S ATOM 0 H CYS A 7 7.404 -0.614 0.694 1.00 0.00 H new ATOM 0 HA CYS A 7 6.437 -3.365 0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.563 -2.728 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.203 -1.497 -0.163 1.00 0.00 H new ATOM 114 N ARG A 8 7.658 -4.317 -1.357 1.00 0.00 N ATOM 115 CA ARG A 8 8.675 -5.117 -2.098 1.00 0.00 C ATOM 116 C ARG A 8 8.286 -5.255 -3.573 1.00 0.00 C ATOM 117 O ARG A 8 9.133 -5.281 -4.445 1.00 0.00 O ATOM 118 CB ARG A 8 8.673 -6.486 -1.415 1.00 0.00 C ATOM 119 CG ARG A 8 9.449 -6.403 -0.099 1.00 0.00 C ATOM 120 CD ARG A 8 10.893 -6.855 -0.328 1.00 0.00 C ATOM 121 NE ARG A 8 11.718 -5.974 0.543 1.00 0.00 N ATOM 122 CZ ARG A 8 11.939 -6.305 1.786 1.00 0.00 C ATOM 123 NH1 ARG A 8 12.651 -7.362 2.064 1.00 0.00 N ATOM 124 NH2 ARG A 8 11.446 -5.579 2.752 1.00 0.00 N ATOM 0 H ARG A 8 6.688 -4.499 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 8 9.658 -4.647 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.649 -6.808 -1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.125 -7.231 -2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.433 -5.382 0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.975 -7.032 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.024 -7.904 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.177 -6.752 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 8 12.111 -5.111 0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.036 -7.931 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.823 -7.620 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.888 -4.753 2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.619 -5.838 3.723 1.00 0.00 H new ATOM 138 N GLY A 9 7.016 -5.352 -3.863 1.00 0.00 N ATOM 139 CA GLY A 9 6.592 -5.497 -5.284 1.00 0.00 C ATOM 140 C GLY A 9 5.359 -4.632 -5.556 1.00 0.00 C ATOM 141 O GLY A 9 5.407 -3.695 -6.328 1.00 0.00 O ATOM 0 H GLY A 9 6.258 -5.337 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.406 -5.202 -5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.368 -6.542 -5.500 1.00 0.00 H new ATOM 145 N SER A 10 4.250 -4.940 -4.935 1.00 0.00 N ATOM 146 CA SER A 10 3.017 -4.133 -5.170 1.00 0.00 C ATOM 147 C SER A 10 1.790 -4.813 -4.544 1.00 0.00 C ATOM 148 O SER A 10 1.099 -4.208 -3.748 1.00 0.00 O ATOM 149 CB SER A 10 2.869 -4.058 -6.690 1.00 0.00 C ATOM 150 OG SER A 10 2.978 -2.704 -7.109 1.00 0.00 O ATOM 0 H SER A 10 4.145 -5.713 -4.278 1.00 0.00 H new ATOM 0 HA SER A 10 3.090 -3.145 -4.716 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.638 -4.662 -7.171 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.905 -4.468 -6.993 1.00 0.00 H new ATOM 0 HG SER A 10 3.909 -2.410 -7.027 1.00 0.00 H new ATOM 156 N PRO A 11 1.546 -6.048 -4.921 1.00 0.00 N ATOM 157 CA PRO A 11 0.379 -6.787 -4.379 1.00 0.00 C ATOM 158 C PRO A 11 0.444 -6.867 -2.850 1.00 0.00 C ATOM 159 O PRO A 11 -0.566 -6.972 -2.184 1.00 0.00 O ATOM 160 CB PRO A 11 0.527 -8.171 -5.017 1.00 0.00 C ATOM 161 CG PRO A 11 1.778 -8.171 -5.916 1.00 0.00 C ATOM 162 CD PRO A 11 2.406 -6.771 -5.890 1.00 0.00 C ATOM 0 HA PRO A 11 -0.577 -6.314 -4.602 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.617 -8.935 -4.245 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.359 -8.413 -5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.495 -8.913 -5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.510 -8.445 -6.936 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.446 -6.799 -5.566 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.391 -6.302 -6.874 1.00 0.00 H new ATOM 170 N GLU A 12 1.621 -6.813 -2.289 1.00 0.00 N ATOM 171 CA GLU A 12 1.733 -6.881 -0.804 1.00 0.00 C ATOM 172 C GLU A 12 0.994 -5.699 -0.170 1.00 0.00 C ATOM 173 O GLU A 12 0.585 -5.749 0.974 1.00 0.00 O ATOM 174 CB GLU A 12 3.231 -6.801 -0.511 1.00 0.00 C ATOM 175 CG GLU A 12 3.820 -8.214 -0.493 1.00 0.00 C ATOM 176 CD GLU A 12 5.159 -8.219 -1.232 1.00 0.00 C ATOM 177 OE1 GLU A 12 5.354 -7.355 -2.072 1.00 0.00 O ATOM 178 OE2 GLU A 12 5.967 -9.087 -0.945 1.00 0.00 O ATOM 0 H GLU A 12 2.505 -6.725 -2.791 1.00 0.00 H new ATOM 0 HA GLU A 12 1.292 -7.790 -0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.730 -6.197 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.400 -6.312 0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.959 -8.548 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.130 -8.913 -0.965 1.00 0.00 H new ATOM 185 N CYS A 13 0.814 -4.638 -0.908 1.00 0.00 N ATOM 186 CA CYS A 13 0.096 -3.455 -0.350 1.00 0.00 C ATOM 187 C CYS A 13 -1.385 -3.786 -0.159 1.00 0.00 C ATOM 188 O CYS A 13 -2.035 -3.273 0.730 1.00 0.00 O ATOM 189 CB CYS A 13 0.268 -2.350 -1.396 1.00 0.00 C ATOM 190 SG CYS A 13 0.519 -0.758 -0.566 1.00 0.00 S ATOM 0 H CYS A 13 1.132 -4.538 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 13 0.487 -3.155 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.119 -2.574 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.612 -2.302 -2.037 1.00 0.00 H new ATOM 195 N LEU A 14 -1.926 -4.640 -0.986 1.00 0.00 N ATOM 196 CA LEU A 14 -3.365 -4.996 -0.844 1.00 0.00 C ATOM 197 C LEU A 14 -3.653 -5.465 0.590 1.00 0.00 C ATOM 198 O LEU A 14 -4.473 -4.879 1.268 1.00 0.00 O ATOM 199 CB LEU A 14 -3.605 -6.118 -1.854 1.00 0.00 C ATOM 200 CG LEU A 14 -4.506 -5.608 -2.980 1.00 0.00 C ATOM 201 CD1 LEU A 14 -5.917 -5.375 -2.438 1.00 0.00 C ATOM 202 CD2 LEU A 14 -3.946 -4.291 -3.523 1.00 0.00 C ATOM 0 H LEU A 14 -1.435 -5.104 -1.750 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.024 -4.148 -1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.655 -6.463 -2.262 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.069 -6.972 -1.361 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.541 -6.347 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.559 -5.012 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.317 -6.312 -2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.882 -4.636 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.587 -3.926 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.912 -3.552 -2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.940 -4.455 -3.909 1.00 0.00 H new ATOM 214 N PRO A 15 -2.966 -6.499 1.020 1.00 0.00 N ATOM 215 CA PRO A 15 -3.163 -7.015 2.396 1.00 0.00 C ATOM 216 C PRO A 15 -2.842 -5.920 3.416 1.00 0.00 C ATOM 217 O PRO A 15 -3.630 -5.624 4.292 1.00 0.00 O ATOM 218 CB PRO A 15 -2.145 -8.156 2.480 1.00 0.00 C ATOM 219 CG PRO A 15 -1.393 -8.250 1.139 1.00 0.00 C ATOM 220 CD PRO A 15 -1.969 -7.202 0.176 1.00 0.00 C ATOM 0 HA PRO A 15 -4.183 -7.337 2.605 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.443 -7.976 3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.650 -9.097 2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.327 -8.078 1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.498 -9.249 0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.199 -6.524 -0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.431 -7.664 -0.697 1.00 0.00 H new ATOM 228 N LYS A 16 -1.691 -5.315 3.305 1.00 0.00 N ATOM 229 CA LYS A 16 -1.316 -4.237 4.264 1.00 0.00 C ATOM 230 C LYS A 16 -2.325 -3.088 4.188 1.00 0.00 C ATOM 231 O LYS A 16 -2.795 -2.596 5.194 1.00 0.00 O ATOM 232 CB LYS A 16 0.069 -3.771 3.812 1.00 0.00 C ATOM 233 CG LYS A 16 1.142 -4.551 4.574 1.00 0.00 C ATOM 234 CD LYS A 16 2.306 -4.868 3.632 1.00 0.00 C ATOM 235 CE LYS A 16 3.136 -6.016 4.213 1.00 0.00 C ATOM 236 NZ LYS A 16 3.876 -6.582 3.050 1.00 0.00 N ATOM 0 H LYS A 16 -0.993 -5.521 2.590 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.311 -4.584 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.185 -3.926 2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.183 -2.702 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.496 -3.968 5.424 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.721 -5.474 4.974 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.927 -5.142 2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.931 -3.985 3.499 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.822 -5.658 4.981 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.499 -6.767 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.624 -7.219 3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.218 -7.114 2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.303 -5.809 2.501 1.00 0.00 H new ATOM 250 N CYS A 17 -2.665 -2.657 3.003 1.00 0.00 N ATOM 251 CA CYS A 17 -3.647 -1.542 2.871 1.00 0.00 C ATOM 252 C CYS A 17 -5.002 -1.962 3.450 1.00 0.00 C ATOM 253 O CYS A 17 -5.638 -1.218 4.168 1.00 0.00 O ATOM 254 CB CYS A 17 -3.761 -1.288 1.368 1.00 0.00 C ATOM 255 SG CYS A 17 -4.488 0.345 1.086 1.00 0.00 S ATOM 0 H CYS A 17 -2.306 -3.027 2.123 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.333 -0.649 3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.777 -1.345 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.378 -2.058 0.904 1.00 0.00 H new ATOM 260 N LYS A 18 -5.446 -3.150 3.144 1.00 0.00 N ATOM 261 CA LYS A 18 -6.757 -3.619 3.677 1.00 0.00 C ATOM 262 C LYS A 18 -6.740 -3.596 5.208 1.00 0.00 C ATOM 263 O LYS A 18 -7.760 -3.433 5.848 1.00 0.00 O ATOM 264 CB LYS A 18 -6.902 -5.051 3.163 1.00 0.00 C ATOM 265 CG LYS A 18 -8.340 -5.530 3.371 1.00 0.00 C ATOM 266 CD LYS A 18 -8.344 -7.041 3.613 1.00 0.00 C ATOM 267 CE LYS A 18 -7.753 -7.756 2.395 1.00 0.00 C ATOM 268 NZ LYS A 18 -7.622 -9.179 2.812 1.00 0.00 N ATOM 0 H LYS A 18 -4.957 -3.817 2.547 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.586 -2.986 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.643 -5.096 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.210 -5.708 3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.787 -5.014 4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.945 -5.289 2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.763 -7.279 4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.361 -7.388 3.793 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.403 -7.657 1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.786 -7.334 2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.223 -9.735 2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.993 -9.242 3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.559 -9.555 3.061 1.00 0.00 H new ATOM 282 N GLU A 19 -5.588 -3.756 5.799 1.00 0.00 N ATOM 283 CA GLU A 19 -5.510 -3.742 7.287 1.00 0.00 C ATOM 284 C GLU A 19 -4.907 -2.423 7.774 1.00 0.00 C ATOM 285 O GLU A 19 -4.723 -2.211 8.956 1.00 0.00 O ATOM 286 CB GLU A 19 -4.595 -4.913 7.647 1.00 0.00 C ATOM 287 CG GLU A 19 -4.909 -5.385 9.067 1.00 0.00 C ATOM 288 CD GLU A 19 -3.762 -6.257 9.581 1.00 0.00 C ATOM 289 OE1 GLU A 19 -3.176 -6.963 8.777 1.00 0.00 O ATOM 290 OE2 GLU A 19 -3.489 -6.204 10.768 1.00 0.00 O ATOM 0 H GLU A 19 -4.700 -3.895 5.318 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.492 -3.833 7.752 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.737 -5.731 6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.551 -4.608 7.576 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.050 -4.527 9.724 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.841 -5.950 9.076 1.00 0.00 H new ATOM 297 N ALA A 20 -4.595 -1.534 6.871 1.00 0.00 N ATOM 298 CA ALA A 20 -4.004 -0.229 7.282 1.00 0.00 C ATOM 299 C ALA A 20 -4.997 0.907 7.025 1.00 0.00 C ATOM 300 O ALA A 20 -5.433 1.582 7.936 1.00 0.00 O ATOM 301 CB ALA A 20 -2.761 -0.066 6.406 1.00 0.00 C ATOM 0 H ALA A 20 -4.724 -1.655 5.866 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.761 -0.201 8.344 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.266 0.875 6.648 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.076 -0.894 6.589 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.054 -0.063 5.356 1.00 0.00 H new ATOM 307 N ILE A 21 -5.358 1.122 5.791 1.00 0.00 N ATOM 308 CA ILE A 21 -6.323 2.212 5.473 1.00 0.00 C ATOM 309 C ILE A 21 -7.756 1.672 5.512 1.00 0.00 C ATOM 310 O ILE A 21 -8.667 2.333 5.972 1.00 0.00 O ATOM 311 CB ILE A 21 -5.952 2.663 4.059 1.00 0.00 C ATOM 312 CG1 ILE A 21 -6.615 4.007 3.757 1.00 0.00 C ATOM 313 CG2 ILE A 21 -6.435 1.624 3.044 1.00 0.00 C ATOM 314 CD1 ILE A 21 -6.433 4.339 2.274 1.00 0.00 C ATOM 0 H ILE A 21 -5.026 0.589 4.987 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.276 3.034 6.187 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.869 2.766 3.990 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.676 3.966 4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.174 4.790 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.169 1.948 2.038 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.963 0.664 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.517 1.519 3.118 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.905 5.297 2.055 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.370 4.397 2.042 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.895 3.560 1.667 1.00 0.00 H new ATOM 326 N GLY A 22 -7.962 0.478 5.027 1.00 0.00 N ATOM 327 CA GLY A 22 -9.333 -0.102 5.028 1.00 0.00 C ATOM 328 C GLY A 22 -9.847 -0.153 3.591 1.00 0.00 C ATOM 329 O GLY A 22 -11.035 -0.116 3.341 1.00 0.00 O ATOM 0 H GLY A 22 -7.238 -0.121 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.319 -1.103 5.460 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.998 0.502 5.645 1.00 0.00 H new ATOM 333 N LYS A 23 -8.954 -0.235 2.646 1.00 0.00 N ATOM 334 CA LYS A 23 -9.375 -0.286 1.219 1.00 0.00 C ATOM 335 C LYS A 23 -8.386 -1.134 0.416 1.00 0.00 C ATOM 336 O LYS A 23 -7.191 -0.918 0.461 1.00 0.00 O ATOM 337 CB LYS A 23 -9.346 1.168 0.748 1.00 0.00 C ATOM 338 CG LYS A 23 -10.774 1.647 0.480 1.00 0.00 C ATOM 339 CD LYS A 23 -10.962 1.874 -1.021 1.00 0.00 C ATOM 340 CE LYS A 23 -11.470 0.587 -1.673 1.00 0.00 C ATOM 341 NZ LYS A 23 -12.462 1.034 -2.691 1.00 0.00 N ATOM 0 H LYS A 23 -7.946 -0.269 2.801 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.360 -0.734 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.876 1.797 1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.746 1.256 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.490 0.908 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.968 2.571 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.671 2.684 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.018 2.176 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.655 0.030 -2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.930 -0.073 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.855 0.205 -3.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.230 1.555 -2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.994 1.655 -3.382 1.00 0.00 H new ATOM 355 N ALA A 24 -8.872 -2.098 -0.311 1.00 0.00 N ATOM 356 CA ALA A 24 -7.958 -2.965 -1.110 1.00 0.00 C ATOM 357 C ALA A 24 -7.474 -2.233 -2.365 1.00 0.00 C ATOM 358 O ALA A 24 -7.538 -2.753 -3.460 1.00 0.00 O ATOM 359 CB ALA A 24 -8.802 -4.180 -1.494 1.00 0.00 C ATOM 0 H ALA A 24 -9.863 -2.325 -0.388 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.066 -3.243 -0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.200 -4.869 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.147 -4.684 -0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.662 -3.855 -2.079 1.00 0.00 H new ATOM 365 N ALA A 25 -6.980 -1.033 -2.217 1.00 0.00 N ATOM 366 CA ALA A 25 -6.485 -0.280 -3.404 1.00 0.00 C ATOM 367 C ALA A 25 -5.163 0.411 -3.066 1.00 0.00 C ATOM 368 O ALA A 25 -5.120 1.338 -2.283 1.00 0.00 O ATOM 369 CB ALA A 25 -7.572 0.753 -3.706 1.00 0.00 C ATOM 0 H ALA A 25 -6.898 -0.543 -1.326 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.299 -0.929 -4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.278 1.348 -4.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.511 0.242 -3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.703 1.406 -2.843 1.00 0.00 H new ATOM 375 N GLY A 26 -4.083 -0.037 -3.646 1.00 0.00 N ATOM 376 CA GLY A 26 -2.767 0.596 -3.348 1.00 0.00 C ATOM 377 C GLY A 26 -1.662 -0.115 -4.132 1.00 0.00 C ATOM 378 O GLY A 26 -1.890 -1.122 -4.772 1.00 0.00 O ATOM 0 H GLY A 26 -4.055 -0.810 -4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.793 1.653 -3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.560 0.541 -2.279 1.00 0.00 H new ATOM 382 N LYS A 27 -0.464 0.402 -4.086 1.00 0.00 N ATOM 383 CA LYS A 27 0.657 -0.243 -4.828 1.00 0.00 C ATOM 384 C LYS A 27 1.986 0.008 -4.107 1.00 0.00 C ATOM 385 O LYS A 27 2.019 0.535 -3.013 1.00 0.00 O ATOM 386 CB LYS A 27 0.659 0.426 -6.203 1.00 0.00 C ATOM 387 CG LYS A 27 -0.648 0.105 -6.929 1.00 0.00 C ATOM 388 CD LYS A 27 -0.497 0.416 -8.419 1.00 0.00 C ATOM 389 CE LYS A 27 0.133 1.803 -8.592 1.00 0.00 C ATOM 390 NZ LYS A 27 -0.856 2.761 -8.017 1.00 0.00 N ATOM 0 H LYS A 27 -0.213 1.243 -3.567 1.00 0.00 H new ATOM 0 HA LYS A 27 0.535 -1.324 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.771 1.505 -6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.508 0.075 -6.789 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.904 -0.945 -6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.464 0.691 -6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.126 -0.340 -8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.470 0.384 -8.908 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.090 1.868 -8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.325 2.019 -9.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.672 3.715 -8.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.818 2.466 -8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.768 2.771 -6.981 1.00 0.00 H new ATOM 404 N CYS A 28 3.080 -0.364 -4.714 1.00 0.00 N ATOM 405 CA CYS A 28 4.406 -0.146 -4.065 1.00 0.00 C ATOM 406 C CYS A 28 5.301 0.701 -4.976 1.00 0.00 C ATOM 407 O CYS A 28 5.571 0.343 -6.104 1.00 0.00 O ATOM 408 CB CYS A 28 4.990 -1.551 -3.877 1.00 0.00 C ATOM 409 SG CYS A 28 6.775 -1.446 -3.577 1.00 0.00 S ATOM 0 H CYS A 28 3.114 -0.809 -5.631 1.00 0.00 H new ATOM 0 HA CYS A 28 4.326 0.387 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.501 -2.048 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.797 -2.156 -4.763 1.00 0.00 H new ATOM 414 N MET A 29 5.763 1.823 -4.492 1.00 0.00 N ATOM 415 CA MET A 29 6.640 2.691 -5.328 1.00 0.00 C ATOM 416 C MET A 29 7.666 3.411 -4.446 1.00 0.00 C ATOM 417 O MET A 29 7.346 3.902 -3.382 1.00 0.00 O ATOM 418 CB MET A 29 5.692 3.698 -5.981 1.00 0.00 C ATOM 419 CG MET A 29 6.318 4.228 -7.274 1.00 0.00 C ATOM 420 SD MET A 29 6.922 5.913 -7.004 1.00 0.00 S ATOM 421 CE MET A 29 5.509 6.780 -7.731 1.00 0.00 C ATOM 0 H MET A 29 5.571 2.175 -3.554 1.00 0.00 H new ATOM 0 HA MET A 29 7.202 2.122 -6.068 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.734 3.224 -6.196 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.493 4.523 -5.296 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.138 3.581 -7.585 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.582 4.218 -8.078 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.360 7.729 -7.215 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.701 6.967 -8.787 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.614 6.167 -7.629 1.00 0.00 H new ATOM 431 N ASN A 30 8.895 3.474 -4.880 1.00 0.00 N ATOM 432 CA ASN A 30 9.941 4.161 -4.067 1.00 0.00 C ATOM 433 C ASN A 30 10.151 3.427 -2.740 1.00 0.00 C ATOM 434 O ASN A 30 10.809 3.919 -1.846 1.00 0.00 O ATOM 435 CB ASN A 30 9.394 5.566 -3.818 1.00 0.00 C ATOM 436 CG ASN A 30 10.514 6.590 -4.004 1.00 0.00 C ATOM 437 OD1 ASN A 30 11.147 6.995 -3.049 1.00 0.00 O ATOM 438 ND2 ASN A 30 10.789 7.028 -5.202 1.00 0.00 N ATOM 0 H ASN A 30 9.221 3.080 -5.762 1.00 0.00 H new ATOM 0 HA ASN A 30 10.905 4.182 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.576 5.777 -4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.987 5.636 -2.809 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.535 7.710 -5.337 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.258 6.688 -6.004 1.00 0.00 H new ATOM 445 N GLY A 31 9.594 2.256 -2.605 1.00 0.00 N ATOM 446 CA GLY A 31 9.761 1.498 -1.334 1.00 0.00 C ATOM 447 C GLY A 31 8.647 1.890 -0.363 1.00 0.00 C ATOM 448 O GLY A 31 8.774 1.748 0.837 1.00 0.00 O ATOM 0 H GLY A 31 9.032 1.792 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.729 0.426 -1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.735 1.713 -0.894 1.00 0.00 H new ATOM 452 N LYS A 32 7.553 2.386 -0.874 1.00 0.00 N ATOM 453 CA LYS A 32 6.430 2.789 0.017 1.00 0.00 C ATOM 454 C LYS A 32 5.139 2.082 -0.404 1.00 0.00 C ATOM 455 O LYS A 32 5.026 1.578 -1.504 1.00 0.00 O ATOM 456 CB LYS A 32 6.298 4.301 -0.176 1.00 0.00 C ATOM 457 CG LYS A 32 7.631 4.978 0.153 1.00 0.00 C ATOM 458 CD LYS A 32 7.367 6.322 0.834 1.00 0.00 C ATOM 459 CE LYS A 32 8.667 6.860 1.434 1.00 0.00 C ATOM 460 NZ LYS A 32 8.235 7.743 2.553 1.00 0.00 N ATOM 0 H LYS A 32 7.389 2.529 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 32 6.613 2.523 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.009 4.523 -1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.511 4.693 0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.225 4.338 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.210 5.128 -0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.966 7.034 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.616 6.204 1.615 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.302 6.050 1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.244 7.414 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.072 8.151 3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.638 8.508 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.693 7.187 3.245 1.00 0.00 H new ATOM 474 N CYS A 33 4.165 2.046 0.460 1.00 0.00 N ATOM 475 CA CYS A 33 2.879 1.377 0.108 1.00 0.00 C ATOM 476 C CYS A 33 1.804 2.449 -0.084 1.00 0.00 C ATOM 477 O CYS A 33 1.351 3.059 0.864 1.00 0.00 O ATOM 478 CB CYS A 33 2.558 0.498 1.317 1.00 0.00 C ATOM 479 SG CYS A 33 1.987 -1.132 0.770 1.00 0.00 S ATOM 0 H CYS A 33 4.202 2.451 1.396 1.00 0.00 H new ATOM 0 HA CYS A 33 2.930 0.792 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.444 0.390 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.791 0.974 1.929 1.00 0.00 H new ATOM 484 N LYS A 34 1.410 2.706 -1.300 1.00 0.00 N ATOM 485 CA LYS A 34 0.385 3.765 -1.539 1.00 0.00 C ATOM 486 C LYS A 34 -1.028 3.183 -1.482 1.00 0.00 C ATOM 487 O LYS A 34 -1.243 2.021 -1.753 1.00 0.00 O ATOM 488 CB LYS A 34 0.689 4.299 -2.939 1.00 0.00 C ATOM 489 CG LYS A 34 2.087 4.919 -2.955 1.00 0.00 C ATOM 490 CD LYS A 34 2.671 4.833 -4.367 1.00 0.00 C ATOM 491 CE LYS A 34 2.387 6.135 -5.121 1.00 0.00 C ATOM 492 NZ LYS A 34 1.122 5.889 -5.872 1.00 0.00 N ATOM 0 H LYS A 34 1.750 2.232 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 34 0.426 4.547 -0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.629 3.492 -3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.054 5.043 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.038 5.959 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.735 4.398 -2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.746 4.657 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.234 3.989 -4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.278 6.973 -4.432 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.204 6.383 -5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.930 6.694 -6.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.217 5.021 -6.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.335 5.780 -5.201 1.00 0.00 H new ATOM 506 N CYS A 35 -1.991 3.994 -1.133 1.00 0.00 N ATOM 507 CA CYS A 35 -3.399 3.507 -1.058 1.00 0.00 C ATOM 508 C CYS A 35 -4.355 4.615 -1.512 1.00 0.00 C ATOM 509 O CYS A 35 -4.199 5.765 -1.155 1.00 0.00 O ATOM 510 CB CYS A 35 -3.626 3.169 0.416 1.00 0.00 C ATOM 511 SG CYS A 35 -2.897 1.553 0.785 1.00 0.00 S ATOM 0 H CYS A 35 -1.862 4.978 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.577 2.645 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.178 3.935 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.693 3.157 0.637 1.00 0.00 H new ATOM 516 N TYR A 36 -5.338 4.280 -2.304 1.00 0.00 N ATOM 517 CA TYR A 36 -6.295 5.319 -2.787 1.00 0.00 C ATOM 518 C TYR A 36 -7.562 5.327 -1.919 1.00 0.00 C ATOM 519 O TYR A 36 -7.912 4.325 -1.328 1.00 0.00 O ATOM 520 CB TYR A 36 -6.631 4.905 -4.220 1.00 0.00 C ATOM 521 CG TYR A 36 -5.696 5.606 -5.178 1.00 0.00 C ATOM 522 CD1 TYR A 36 -4.360 5.820 -4.823 1.00 0.00 C ATOM 523 CD2 TYR A 36 -6.168 6.042 -6.421 1.00 0.00 C ATOM 524 CE1 TYR A 36 -3.494 6.469 -5.711 1.00 0.00 C ATOM 525 CE2 TYR A 36 -5.304 6.690 -7.310 1.00 0.00 C ATOM 526 CZ TYR A 36 -3.966 6.905 -6.955 1.00 0.00 C ATOM 527 OH TYR A 36 -3.113 7.546 -7.831 1.00 0.00 O ATOM 0 H TYR A 36 -5.520 3.333 -2.637 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.874 6.323 -2.736 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.538 3.824 -4.329 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.665 5.161 -4.451 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.996 5.484 -3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.200 5.878 -6.694 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.462 6.633 -5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.668 7.025 -8.270 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.600 7.781 -8.648 1.00 0.00 H new ATOM 537 N PRO A 37 -8.214 6.466 -1.873 1.00 0.00 N ATOM 538 CA PRO A 37 -9.455 6.605 -1.073 1.00 0.00 C ATOM 539 C PRO A 37 -10.533 5.643 -1.578 1.00 0.00 C ATOM 540 O PRO A 37 -11.063 5.889 -2.650 1.00 0.00 O ATOM 541 CB PRO A 37 -9.857 8.062 -1.323 1.00 0.00 C ATOM 542 CG PRO A 37 -8.822 8.708 -2.266 1.00 0.00 C ATOM 543 CD PRO A 37 -7.752 7.665 -2.613 1.00 0.00 C ATOM 544 OXT PRO A 37 -10.811 4.678 -0.886 1.00 0.00 O ATOM 0 HA PRO A 37 -9.322 6.371 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.852 8.108 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.902 8.608 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.309 9.065 -3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -8.364 9.574 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.697 7.482 -3.686 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.759 7.981 -2.293 1.00 0.00 H new