USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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+ -105:sc= 0.0857 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -111:sc= 0.939 (180deg=-0.461) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.68 K(o=-1.7,f=-4.8!) USER MOD Single : A 14 HIS : no HE2:sc= -0.0636 K(o=-0.064,f=-1.6) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.043 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.22 (180deg=-0.585) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.781 -4.228 10.485 1.00 1.00 N ATOM 2 CA GLU A 1 -12.266 -3.035 11.208 1.00 1.00 C ATOM 3 C GLU A 1 -11.872 -1.929 10.235 1.00 1.00 C ATOM 4 O GLU A 1 -11.796 -2.151 9.026 1.00 1.00 O ATOM 5 CB GLU A 1 -11.058 -3.457 12.046 1.00 1.00 C ATOM 6 CG GLU A 1 -10.647 -2.436 13.093 1.00 1.00 C ATOM 7 CD GLU A 1 -11.817 -1.920 13.909 1.00 1.00 C ATOM 8 OE1 GLU A 1 -12.690 -2.735 14.276 1.00 1.00 O ATOM 9 OE2 GLU A 1 -11.860 -0.703 14.180 1.00 1.00 O ATOM 0 H1 GLU A 1 -13.815 -4.273 10.582 1.00 1.00 H new ATOM 0 H2 GLU A 1 -12.530 -4.159 9.478 1.00 1.00 H new ATOM 0 H3 GLU A 1 -12.358 -5.088 10.889 1.00 1.00 H new ATOM 0 HA GLU A 1 -13.051 -2.640 11.853 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -11.285 -4.401 12.542 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -10.214 -3.641 11.381 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -9.914 -2.886 13.763 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -10.156 -1.596 12.601 1.00 1.00 H new ATOM 18 N ASP A 2 -11.620 -0.738 10.769 1.00 1.00 N ATOM 19 CA ASP A 2 -11.232 0.402 9.947 1.00 1.00 C ATOM 20 C ASP A 2 -10.006 0.072 9.102 1.00 1.00 C ATOM 21 O ASP A 2 -9.021 -0.469 9.603 1.00 1.00 O ATOM 22 CB ASP A 2 -10.945 1.612 10.829 1.00 1.00 C ATOM 23 CG ASP A 2 -12.175 2.081 11.583 1.00 1.00 C ATOM 24 OD1 ASP A 2 -12.817 1.247 12.252 1.00 1.00 O ATOM 25 OD2 ASP A 2 -12.494 3.286 11.503 1.00 1.00 O ATOM 0 H ASP A 2 -11.678 -0.538 11.767 1.00 1.00 H new ATOM 0 HA ASP A 2 -12.059 0.635 9.277 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -10.159 1.361 11.541 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -10.567 2.427 10.212 1.00 1.00 H new ATOM 30 N CYS A 3 -10.073 0.402 7.816 1.00 1.00 N ATOM 31 CA CYS A 3 -8.970 0.140 6.901 1.00 1.00 C ATOM 32 C CYS A 3 -7.713 0.877 7.346 1.00 1.00 C ATOM 33 O CYS A 3 -7.783 2.016 7.807 1.00 1.00 O ATOM 34 CB CYS A 3 -9.360 0.542 5.471 1.00 1.00 C ATOM 35 SG CYS A 3 -7.961 0.971 4.377 1.00 1.00 S ATOM 0 H CYS A 3 -10.881 0.852 7.385 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.755 -0.929 6.914 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.916 -0.279 5.018 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -10.036 1.395 5.522 1.00 1.00 H new ATOM 40 N ILE A 4 -6.564 0.231 7.197 1.00 1.00 N ATOM 41 CA ILE A 4 -5.294 0.822 7.576 1.00 1.00 C ATOM 42 C ILE A 4 -5.043 2.106 6.792 1.00 1.00 C ATOM 43 O ILE A 4 -5.604 2.304 5.715 1.00 1.00 O ATOM 44 CB ILE A 4 -4.120 -0.143 7.344 1.00 1.00 C ATOM 45 CG1 ILE A 4 -4.028 -0.529 5.864 1.00 1.00 C ATOM 46 CG2 ILE A 4 -4.280 -1.381 8.213 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.663 -0.284 5.263 1.00 1.00 C ATOM 0 H ILE A 4 -6.489 -0.711 6.812 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.355 1.044 8.641 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.194 0.359 7.623 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -4.281 -1.584 5.755 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.771 0.037 5.302 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.443 -2.057 8.040 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -4.300 -1.089 9.263 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -5.212 -1.886 7.959 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.669 -0.579 4.214 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -2.416 0.775 5.341 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.918 -0.871 5.801 1.00 1.00 H new ATOM 59 N PRO A 5 -4.190 2.997 7.320 1.00 1.00 N ATOM 60 CA PRO A 5 -3.869 4.263 6.658 1.00 1.00 C ATOM 61 C PRO A 5 -3.399 4.054 5.223 1.00 1.00 C ATOM 62 O PRO A 5 -2.226 3.776 4.979 1.00 1.00 O ATOM 63 CB PRO A 5 -2.736 4.839 7.513 1.00 1.00 C ATOM 64 CG PRO A 5 -2.901 4.205 8.848 1.00 1.00 C ATOM 65 CD PRO A 5 -3.472 2.843 8.597 1.00 1.00 C ATOM 0 HA PRO A 5 -4.737 4.918 6.586 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.761 4.608 7.084 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.805 5.925 7.580 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.945 4.137 9.367 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.565 4.795 9.480 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.690 2.087 8.528 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.143 2.536 9.399 1.00 1.00 H new ATOM 73 N LYS A 6 -4.324 4.186 4.276 1.00 1.00 N ATOM 74 CA LYS A 6 -4.009 4.006 2.860 1.00 1.00 C ATOM 75 C LYS A 6 -2.722 4.739 2.480 1.00 1.00 C ATOM 76 O LYS A 6 -2.370 5.751 3.085 1.00 1.00 O ATOM 77 CB LYS A 6 -5.168 4.510 1.996 1.00 1.00 C ATOM 78 CG LYS A 6 -5.979 3.392 1.358 1.00 1.00 C ATOM 79 CD LYS A 6 -5.908 3.444 -0.159 1.00 1.00 C ATOM 80 CE LYS A 6 -6.595 4.684 -0.709 1.00 1.00 C ATOM 81 NZ LYS A 6 -5.622 5.639 -1.305 1.00 1.00 N ATOM 0 H LYS A 6 -5.300 4.417 4.463 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.859 2.941 2.682 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.828 5.123 2.609 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.772 5.155 1.211 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.608 2.428 1.707 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -7.019 3.468 1.677 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -4.865 3.434 -0.476 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -6.376 2.553 -0.577 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.324 4.390 -1.464 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.146 5.179 0.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.565 6.492 -0.712 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.685 5.191 -1.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.935 5.902 -2.261 1.00 1.00 H new ATOM 95 N TRP A 7 -2.027 4.215 1.475 1.00 1.00 N ATOM 96 CA TRP A 7 -0.781 4.810 1.005 1.00 1.00 C ATOM 97 C TRP A 7 0.289 4.778 2.089 1.00 1.00 C ATOM 98 O TRP A 7 0.929 5.790 2.372 1.00 1.00 O ATOM 99 CB TRP A 7 -1.022 6.251 0.544 1.00 1.00 C ATOM 100 CG TRP A 7 -1.767 6.343 -0.747 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.448 5.339 -1.375 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.906 7.503 -1.575 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.001 5.804 -2.544 1.00 1.00 N ATOM 104 CE2 TRP A 7 -2.683 7.130 -2.689 1.00 1.00 C ATOM 105 CE3 TRP A 7 -1.450 8.821 -1.485 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -3.011 8.026 -3.702 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -1.777 9.710 -2.491 1.00 1.00 C ATOM 108 CH2 TRP A 7 -2.553 9.311 -3.586 1.00 1.00 C ATOM 0 H TRP A 7 -2.308 3.375 0.968 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.425 4.220 0.160 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.579 6.783 1.315 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.062 6.756 0.438 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.539 4.328 -1.007 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -3.557 5.253 -3.197 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -0.852 9.139 -0.644 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -3.606 7.719 -4.550 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -1.428 10.730 -2.432 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -2.795 10.031 -4.354 1.00 1.00 H new ATOM 119 N LYS A 8 0.484 3.607 2.687 1.00 1.00 N ATOM 120 CA LYS A 8 1.487 3.441 3.735 1.00 1.00 C ATOM 121 C LYS A 8 2.563 2.451 3.303 1.00 1.00 C ATOM 122 O LYS A 8 2.309 1.559 2.495 1.00 1.00 O ATOM 123 CB LYS A 8 0.823 2.964 5.029 1.00 1.00 C ATOM 124 CG LYS A 8 1.160 3.814 6.240 1.00 1.00 C ATOM 125 CD LYS A 8 0.910 5.290 5.980 1.00 1.00 C ATOM 126 CE LYS A 8 0.249 5.962 7.171 1.00 1.00 C ATOM 127 NZ LYS A 8 1.173 6.897 7.870 1.00 1.00 N ATOM 0 H LYS A 8 -0.038 2.759 2.465 1.00 1.00 H new ATOM 0 HA LYS A 8 1.960 4.407 3.912 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.258 2.958 4.891 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.125 1.935 5.224 1.00 1.00 H new ATOM 0 HG2 LYS A 8 0.562 3.488 7.091 1.00 1.00 H new ATOM 0 HG3 LYS A 8 2.205 3.664 6.510 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.855 5.787 5.759 1.00 1.00 H new ATOM 0 HD3 LYS A 8 0.277 5.403 5.100 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.633 6.508 6.835 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.094 5.201 7.872 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.681 7.333 8.676 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 2.003 6.373 8.213 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 1.481 7.639 7.210 1.00 1.00 H new ATOM 141 N GLY A 9 3.764 2.611 3.851 1.00 1.00 N ATOM 142 CA GLY A 9 4.857 1.722 3.510 1.00 1.00 C ATOM 143 C GLY A 9 4.544 0.277 3.839 1.00 1.00 C ATOM 144 O GLY A 9 3.684 -0.008 4.672 1.00 1.00 O ATOM 0 H GLY A 9 3.998 3.340 4.525 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.077 1.811 2.446 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.754 2.029 4.048 1.00 1.00 H new ATOM 148 N CYS A 10 5.248 -0.635 3.182 1.00 1.00 N ATOM 149 CA CYS A 10 5.043 -2.058 3.403 1.00 1.00 C ATOM 150 C CYS A 10 5.742 -2.529 4.679 1.00 1.00 C ATOM 151 O CYS A 10 5.623 -3.691 5.064 1.00 1.00 O ATOM 152 CB CYS A 10 5.550 -2.858 2.204 1.00 1.00 C ATOM 153 SG CYS A 10 4.389 -4.134 1.617 1.00 1.00 S ATOM 0 H CYS A 10 5.966 -0.414 2.492 1.00 1.00 H new ATOM 0 HA CYS A 10 3.973 -2.227 3.521 1.00 1.00 H new ATOM 0 HB2 CYS A 10 5.762 -2.170 1.385 1.00 1.00 H new ATOM 0 HB3 CYS A 10 6.493 -3.335 2.472 1.00 1.00 H new ATOM 158 N VAL A 11 6.467 -1.623 5.333 1.00 1.00 N ATOM 159 CA VAL A 11 7.174 -1.956 6.564 1.00 1.00 C ATOM 160 C VAL A 11 6.191 -2.213 7.702 1.00 1.00 C ATOM 161 O VAL A 11 6.099 -1.429 8.648 1.00 1.00 O ATOM 162 CB VAL A 11 8.152 -0.842 6.970 1.00 1.00 C ATOM 163 CG1 VAL A 11 7.404 0.467 7.190 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.938 -1.230 8.213 1.00 1.00 C ATOM 0 H VAL A 11 6.579 -0.655 5.030 1.00 1.00 H new ATOM 0 HA VAL A 11 7.745 -2.865 6.372 1.00 1.00 H new ATOM 0 HB VAL A 11 8.864 -0.701 6.157 1.00 1.00 H new ATOM 0 HG11 VAL A 11 8.110 1.246 7.477 1.00 1.00 H new ATOM 0 HG12 VAL A 11 6.899 0.757 6.269 1.00 1.00 H new ATOM 0 HG13 VAL A 11 6.667 0.336 7.982 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.622 -0.424 8.477 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.249 -1.407 9.039 1.00 1.00 H new ATOM 0 HG23 VAL A 11 9.507 -2.138 8.015 1.00 1.00 H new ATOM 174 N ASN A 12 5.458 -3.317 7.602 1.00 1.00 N ATOM 175 CA ASN A 12 4.480 -3.687 8.616 1.00 1.00 C ATOM 176 C ASN A 12 3.827 -5.019 8.267 1.00 1.00 C ATOM 177 O ASN A 12 2.718 -5.057 7.734 1.00 1.00 O ATOM 178 CB ASN A 12 3.409 -2.602 8.751 1.00 1.00 C ATOM 179 CG ASN A 12 2.505 -2.828 9.947 1.00 1.00 C ATOM 180 OD1 ASN A 12 2.609 -3.844 10.632 1.00 1.00 O ATOM 181 ND2 ASN A 12 1.612 -1.880 10.201 1.00 1.00 N ATOM 0 H ASN A 12 5.524 -3.974 6.824 1.00 1.00 H new ATOM 0 HA ASN A 12 5.000 -3.788 9.569 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.891 -1.629 8.842 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.806 -2.575 7.843 1.00 1.00 H new ATOM 0 HD21 ASN A 12 0.976 -1.978 10.992 1.00 1.00 H new ATOM 0 HD22 ASN A 12 1.562 -1.054 9.605 1.00 1.00 H new ATOM 188 N ARG A 13 4.530 -6.107 8.565 1.00 1.00 N ATOM 189 CA ARG A 13 4.033 -7.452 8.284 1.00 1.00 C ATOM 190 C ARG A 13 3.969 -7.719 6.779 1.00 1.00 C ATOM 191 O ARG A 13 3.381 -8.708 6.344 1.00 1.00 O ATOM 192 CB ARG A 13 2.652 -7.653 8.911 1.00 1.00 C ATOM 193 CG ARG A 13 2.659 -7.550 10.426 1.00 1.00 C ATOM 194 CD ARG A 13 3.608 -8.558 11.051 1.00 1.00 C ATOM 195 NE ARG A 13 2.930 -9.532 11.835 1.00 1.00 N ATOM 196 CZ ARG A 13 2.513 -10.682 11.352 1.00 1.00 C ATOM 197 NH1 ARG A 13 2.518 -10.935 10.048 1.00 1.00 N ATOM 198 NH2 ARG A 13 2.093 -11.567 12.194 1.00 1.00 N ATOM 0 H ARG A 13 5.451 -6.084 9.003 1.00 1.00 H new ATOM 0 HA ARG A 13 4.732 -8.163 8.725 1.00 1.00 H new ATOM 0 HB2 ARG A 13 1.965 -6.909 8.506 1.00 1.00 H new ATOM 0 HB3 ARG A 13 2.268 -8.632 8.622 1.00 1.00 H new ATOM 0 HG2 ARG A 13 2.952 -6.542 10.721 1.00 1.00 H new ATOM 0 HG3 ARG A 13 1.651 -7.714 10.807 1.00 1.00 H new ATOM 0 HD2 ARG A 13 4.171 -9.058 10.263 1.00 1.00 H new ATOM 0 HD3 ARG A 13 4.331 -8.033 11.675 1.00 1.00 H new ATOM 0 HE ARG A 13 2.759 -9.329 12.820 1.00 1.00 H new ATOM 0 HH11 ARG A 13 2.851 -10.228 9.393 1.00 1.00 H new ATOM 0 HH12 ARG A 13 2.189 -11.836 9.702 1.00 1.00 H new ATOM 0 HH21 ARG A 13 2.093 -11.361 13.193 1.00 1.00 H new ATOM 0 HH22 ARG A 13 1.761 -12.472 11.860 1.00 1.00 H new ATOM 212 N HIS A 14 4.586 -6.837 5.990 1.00 1.00 N ATOM 213 CA HIS A 14 4.609 -6.976 4.534 1.00 1.00 C ATOM 214 C HIS A 14 3.248 -7.402 3.991 1.00 1.00 C ATOM 215 O HIS A 14 3.029 -8.573 3.686 1.00 1.00 O ATOM 216 CB HIS A 14 5.682 -7.986 4.118 1.00 1.00 C ATOM 217 CG HIS A 14 6.947 -7.346 3.640 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.279 -6.035 3.913 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.971 -7.845 2.904 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.447 -5.754 3.364 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.888 -6.835 2.748 1.00 1.00 N ATOM 0 H HIS A 14 5.079 -6.015 6.338 1.00 1.00 H new ATOM 0 HA HIS A 14 4.848 -6.001 4.109 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.909 -8.634 4.965 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.284 -8.623 3.328 1.00 1.00 H new ATOM 0 HD1 HIS A 14 6.711 -5.384 4.455 1.00 1.00 H new ATOM 0 HD2 HIS A 14 8.050 -8.849 2.514 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.955 -4.802 3.411 1.00 1.00 H new ATOM 230 N GLY A 15 2.336 -6.442 3.873 1.00 1.00 N ATOM 231 CA GLY A 15 1.008 -6.737 3.366 1.00 1.00 C ATOM 232 C GLY A 15 -0.067 -6.524 4.408 1.00 1.00 C ATOM 233 O GLY A 15 -0.954 -7.361 4.578 1.00 1.00 O ATOM 0 H GLY A 15 2.493 -5.465 4.119 1.00 1.00 H new ATOM 0 HA2 GLY A 15 0.803 -6.105 2.502 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.975 -7.770 3.020 1.00 1.00 H new ATOM 237 N ASP A 16 0.010 -5.398 5.104 1.00 1.00 N ATOM 238 CA ASP A 16 -0.962 -5.066 6.138 1.00 1.00 C ATOM 239 C ASP A 16 -2.050 -4.156 5.592 1.00 1.00 C ATOM 240 O ASP A 16 -2.701 -3.428 6.342 1.00 1.00 O ATOM 241 CB ASP A 16 -0.265 -4.386 7.317 1.00 1.00 C ATOM 242 CG ASP A 16 -0.016 -5.337 8.474 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.660 -6.408 8.513 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.820 -5.011 9.341 1.00 1.00 O ATOM 0 H ASP A 16 0.738 -4.696 4.971 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.425 -5.993 6.476 1.00 1.00 H new ATOM 0 HB2 ASP A 16 0.685 -3.970 6.982 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -0.874 -3.551 7.662 1.00 1.00 H new ATOM 249 N CYS A 17 -2.253 -4.204 4.278 1.00 1.00 N ATOM 250 CA CYS A 17 -3.275 -3.382 3.635 1.00 1.00 C ATOM 251 C CYS A 17 -4.672 -3.879 4.009 1.00 1.00 C ATOM 252 O CYS A 17 -4.886 -5.079 4.170 1.00 1.00 O ATOM 253 CB CYS A 17 -3.101 -3.389 2.109 1.00 1.00 C ATOM 254 SG CYS A 17 -1.372 -3.506 1.530 1.00 1.00 S ATOM 0 H CYS A 17 -1.726 -4.800 3.640 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.160 -2.358 3.989 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.664 -4.227 1.698 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.543 -2.479 1.704 1.00 1.00 H new ATOM 259 N CYS A 18 -5.615 -2.950 4.157 1.00 1.00 N ATOM 260 CA CYS A 18 -6.987 -3.303 4.529 1.00 1.00 C ATOM 261 C CYS A 18 -7.597 -4.322 3.554 1.00 1.00 C ATOM 262 O CYS A 18 -7.255 -5.502 3.598 1.00 1.00 O ATOM 263 CB CYS A 18 -7.863 -2.045 4.639 1.00 1.00 C ATOM 264 SG CYS A 18 -7.550 -0.751 3.393 1.00 1.00 S ATOM 0 H CYS A 18 -5.457 -1.951 4.026 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.951 -3.779 5.509 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -8.908 -2.346 4.569 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.722 -1.612 5.629 1.00 1.00 H new ATOM 269 N GLU A 19 -8.499 -3.867 2.679 1.00 1.00 N ATOM 270 CA GLU A 19 -9.141 -4.743 1.704 1.00 1.00 C ATOM 271 C GLU A 19 -8.095 -5.440 0.826 1.00 1.00 C ATOM 272 O GLU A 19 -6.948 -5.611 1.234 1.00 1.00 O ATOM 273 CB GLU A 19 -10.126 -3.933 0.853 1.00 1.00 C ATOM 274 CG GLU A 19 -9.558 -2.618 0.345 1.00 1.00 C ATOM 275 CD GLU A 19 -9.437 -2.576 -1.161 1.00 1.00 C ATOM 276 OE1 GLU A 19 -8.654 -3.376 -1.714 1.00 1.00 O ATOM 277 OE2 GLU A 19 -10.124 -1.745 -1.788 1.00 1.00 O ATOM 0 H GLU A 19 -8.799 -2.894 2.629 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.693 -5.519 2.233 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -10.438 -4.537 0.001 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -11.019 -3.729 1.443 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.196 -1.799 0.677 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -8.576 -2.456 0.789 1.00 1.00 H new ATOM 284 N GLY A 20 -8.496 -5.856 -0.372 1.00 1.00 N ATOM 285 CA GLY A 20 -7.581 -6.547 -1.263 1.00 1.00 C ATOM 286 C GLY A 20 -6.504 -5.661 -1.869 1.00 1.00 C ATOM 287 O GLY A 20 -6.060 -5.914 -2.990 1.00 1.00 O ATOM 0 H GLY A 20 -9.438 -5.727 -0.741 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.101 -7.357 -0.714 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.154 -7.004 -2.069 1.00 1.00 H new ATOM 291 N LEU A 21 -6.060 -4.640 -1.141 1.00 1.00 N ATOM 292 CA LEU A 21 -5.021 -3.756 -1.635 1.00 1.00 C ATOM 293 C LEU A 21 -3.670 -4.466 -1.611 1.00 1.00 C ATOM 294 O LEU A 21 -3.363 -5.202 -0.673 1.00 1.00 O ATOM 295 CB LEU A 21 -4.952 -2.477 -0.800 1.00 1.00 C ATOM 296 CG LEU A 21 -6.172 -2.165 0.060 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.957 -2.646 1.483 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.474 -0.674 0.046 1.00 1.00 C ATOM 0 H LEU A 21 -6.406 -4.409 -0.210 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.265 -3.485 -2.662 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.081 -2.541 -0.148 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.785 -1.637 -1.474 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.028 -2.693 -0.360 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.838 -2.415 2.082 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.791 -3.723 1.482 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.087 -2.146 1.909 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.348 -0.474 0.666 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.618 -0.126 0.438 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.673 -0.353 -0.976 1.00 1.00 H new ATOM 310 N GLU A 22 -2.870 -4.247 -2.647 1.00 1.00 N ATOM 311 CA GLU A 22 -1.553 -4.873 -2.741 1.00 1.00 C ATOM 312 C GLU A 22 -0.442 -3.851 -2.532 1.00 1.00 C ATOM 313 O GLU A 22 -0.666 -2.647 -2.628 1.00 1.00 O ATOM 314 CB GLU A 22 -1.385 -5.556 -4.101 1.00 1.00 C ATOM 315 CG GLU A 22 -1.988 -4.777 -5.259 1.00 1.00 C ATOM 316 CD GLU A 22 -3.400 -5.224 -5.587 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.600 -6.434 -5.822 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.306 -4.364 -5.611 1.00 1.00 O ATOM 0 H GLU A 22 -3.107 -3.642 -3.433 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.481 -5.622 -1.953 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.323 -5.708 -4.292 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.846 -6.543 -4.061 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -1.994 -3.715 -5.014 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.358 -4.897 -6.141 1.00 1.00 H new ATOM 325 N CYS A 23 0.754 -4.342 -2.247 1.00 1.00 N ATOM 326 CA CYS A 23 1.900 -3.471 -2.025 1.00 1.00 C ATOM 327 C CYS A 23 2.647 -3.218 -3.331 1.00 1.00 C ATOM 328 O CYS A 23 3.426 -4.055 -3.785 1.00 1.00 O ATOM 329 CB CYS A 23 2.844 -4.088 -0.988 1.00 1.00 C ATOM 330 SG CYS A 23 3.035 -3.093 0.525 1.00 1.00 S ATOM 0 H CYS A 23 0.957 -5.338 -2.164 1.00 1.00 H new ATOM 0 HA CYS A 23 1.535 -2.516 -1.646 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.473 -5.076 -0.716 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.824 -4.230 -1.443 1.00 1.00 H new ATOM 335 N TRP A 24 2.401 -2.059 -3.931 1.00 1.00 N ATOM 336 CA TRP A 24 3.048 -1.694 -5.186 1.00 1.00 C ATOM 337 C TRP A 24 4.214 -0.743 -4.945 1.00 1.00 C ATOM 338 O TRP A 24 4.164 0.097 -4.054 1.00 1.00 O ATOM 339 CB TRP A 24 2.035 -1.048 -6.136 1.00 1.00 C ATOM 340 CG TRP A 24 1.198 -2.042 -6.883 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.130 -3.388 -6.670 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.314 -1.762 -7.970 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.259 -3.965 -7.557 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.256 -2.988 -8.367 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.053 -0.598 -8.648 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.177 -3.077 -9.408 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.967 -0.689 -9.681 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.520 -1.919 -10.052 1.00 1.00 C ATOM 0 H TRP A 24 1.758 -1.355 -3.568 1.00 1.00 H new ATOM 0 HA TRP A 24 3.437 -2.604 -5.642 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.380 -0.391 -5.564 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.568 -0.423 -6.852 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.683 -3.922 -5.911 1.00 1.00 H new ATOM 0 HE1 TRP A 24 0.032 -4.958 -7.606 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.370 0.356 -8.370 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.605 -4.026 -9.697 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.259 0.205 -10.211 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.232 -1.956 -10.863 1.00 1.00 H new ATOM 359 N LYS A 25 5.264 -0.890 -5.746 1.00 1.00 N ATOM 360 CA LYS A 25 6.445 -0.049 -5.620 1.00 1.00 C ATOM 361 C LYS A 25 6.189 1.332 -6.211 1.00 1.00 C ATOM 362 O LYS A 25 5.656 1.457 -7.316 1.00 1.00 O ATOM 363 CB LYS A 25 7.642 -0.697 -6.316 1.00 1.00 C ATOM 364 CG LYS A 25 7.352 -1.131 -7.740 1.00 1.00 C ATOM 365 CD LYS A 25 8.610 -1.116 -8.595 1.00 1.00 C ATOM 366 CE LYS A 25 9.522 -2.287 -8.266 1.00 1.00 C ATOM 367 NZ LYS A 25 10.741 -2.296 -9.121 1.00 1.00 N ATOM 0 H LYS A 25 5.320 -1.585 -6.490 1.00 1.00 H new ATOM 0 HA LYS A 25 6.669 0.060 -4.559 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.474 0.007 -6.322 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.962 -1.564 -5.738 1.00 1.00 H new ATOM 0 HG2 LYS A 25 6.926 -2.134 -7.736 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.605 -0.469 -8.178 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.335 -1.153 -9.649 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.147 -0.180 -8.438 1.00 1.00 H new ATOM 0 HE2 LYS A 25 9.814 -2.237 -7.217 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.977 -3.221 -8.400 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 11.337 -3.109 -8.867 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.463 -2.370 -10.121 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.275 -1.416 -8.974 1.00 1.00 H new ATOM 381 N ARG A 26 6.570 2.371 -5.471 1.00 1.00 N ATOM 382 CA ARG A 26 6.382 3.738 -5.925 1.00 1.00 C ATOM 383 C ARG A 26 7.720 4.383 -6.265 1.00 1.00 C ATOM 384 O ARG A 26 8.757 3.721 -6.281 1.00 1.00 O ATOM 385 CB ARG A 26 5.660 4.558 -4.852 1.00 1.00 C ATOM 386 CG ARG A 26 4.267 5.002 -5.263 1.00 1.00 C ATOM 387 CD ARG A 26 4.322 6.095 -6.320 1.00 1.00 C ATOM 388 NE ARG A 26 3.024 6.737 -6.510 1.00 1.00 N ATOM 389 CZ ARG A 26 2.538 7.679 -5.706 1.00 1.00 C ATOM 390 NH1 ARG A 26 3.234 8.089 -4.654 1.00 1.00 N ATOM 391 NH2 ARG A 26 1.355 8.214 -5.954 1.00 1.00 N ATOM 0 H ARG A 26 7.010 2.287 -4.555 1.00 1.00 H new ATOM 0 HA ARG A 26 5.770 3.718 -6.827 1.00 1.00 H new ATOM 0 HB2 ARG A 26 5.589 3.966 -3.940 1.00 1.00 H new ATOM 0 HB3 ARG A 26 6.258 5.438 -4.615 1.00 1.00 H new ATOM 0 HG2 ARG A 26 3.710 4.148 -5.649 1.00 1.00 H new ATOM 0 HG3 ARG A 26 3.727 5.366 -4.389 1.00 1.00 H new ATOM 0 HD2 ARG A 26 5.058 6.844 -6.029 1.00 1.00 H new ATOM 0 HD3 ARG A 26 4.658 5.669 -7.265 1.00 1.00 H new ATOM 0 HE ARG A 26 2.457 6.446 -7.306 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.148 7.682 -4.457 1.00 1.00 H new ATOM 0 HH12 ARG A 26 2.855 8.812 -4.042 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.815 7.905 -6.762 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.983 8.936 -5.337 1.00 1.00 H new ATOM 405 N ARG A 27 7.683 5.678 -6.537 1.00 1.00 N ATOM 406 CA ARG A 27 8.885 6.429 -6.879 1.00 1.00 C ATOM 407 C ARG A 27 9.800 6.593 -5.668 1.00 1.00 C ATOM 408 O ARG A 27 10.863 5.980 -5.593 1.00 1.00 O ATOM 409 CB ARG A 27 8.517 7.800 -7.449 1.00 1.00 C ATOM 410 CG ARG A 27 9.683 8.517 -8.107 1.00 1.00 C ATOM 411 CD ARG A 27 9.368 9.982 -8.364 1.00 1.00 C ATOM 412 NE ARG A 27 9.893 10.436 -9.650 1.00 1.00 N ATOM 413 CZ ARG A 27 11.191 10.555 -9.920 1.00 1.00 C ATOM 414 NH1 ARG A 27 12.098 10.251 -8.999 1.00 1.00 N ATOM 415 NH2 ARG A 27 11.583 10.979 -11.112 1.00 1.00 N ATOM 0 H ARG A 27 6.829 6.235 -6.528 1.00 1.00 H new ATOM 0 HA ARG A 27 9.425 5.863 -7.638 1.00 1.00 H new ATOM 0 HB2 ARG A 27 7.717 7.678 -8.180 1.00 1.00 H new ATOM 0 HB3 ARG A 27 8.123 8.424 -6.647 1.00 1.00 H new ATOM 0 HG2 ARG A 27 10.564 8.440 -7.470 1.00 1.00 H new ATOM 0 HG3 ARG A 27 9.927 8.026 -9.049 1.00 1.00 H new ATOM 0 HD2 ARG A 27 8.288 10.131 -8.340 1.00 1.00 H new ATOM 0 HD3 ARG A 27 9.791 10.590 -7.564 1.00 1.00 H new ATOM 0 HE ARG A 27 9.226 10.676 -10.383 1.00 1.00 H new ATOM 0 HH11 ARG A 27 11.801 9.924 -8.079 1.00 1.00 H new ATOM 0 HH12 ARG A 27 13.091 10.344 -9.211 1.00 1.00 H new ATOM 0 HH21 ARG A 27 10.890 11.214 -11.823 1.00 1.00 H new ATOM 0 HH22 ARG A 27 12.578 11.070 -11.319 1.00 1.00 H new ATOM 429 N ARG A 28 9.380 7.428 -4.721 1.00 1.00 N ATOM 430 CA ARG A 28 10.163 7.674 -3.517 1.00 1.00 C ATOM 431 C ARG A 28 10.155 6.455 -2.600 1.00 1.00 C ATOM 432 O ARG A 28 11.133 5.711 -2.533 1.00 1.00 O ATOM 433 CB ARG A 28 9.623 8.897 -2.773 1.00 1.00 C ATOM 434 CG ARG A 28 10.374 9.213 -1.488 1.00 1.00 C ATOM 435 CD ARG A 28 11.649 9.994 -1.765 1.00 1.00 C ATOM 436 NE ARG A 28 11.440 11.437 -1.666 1.00 1.00 N ATOM 437 CZ ARG A 28 11.148 12.067 -0.530 1.00 1.00 C ATOM 438 NH1 ARG A 28 11.032 11.387 0.603 1.00 1.00 N ATOM 439 NH2 ARG A 28 10.972 13.381 -0.528 1.00 1.00 N ATOM 0 H ARG A 28 8.502 7.945 -4.766 1.00 1.00 H new ATOM 0 HA ARG A 28 11.193 7.868 -3.817 1.00 1.00 H new ATOM 0 HB2 ARG A 28 9.670 9.763 -3.433 1.00 1.00 H new ATOM 0 HB3 ARG A 28 8.571 8.733 -2.538 1.00 1.00 H new ATOM 0 HG2 ARG A 28 9.731 9.788 -0.822 1.00 1.00 H new ATOM 0 HG3 ARG A 28 10.619 8.285 -0.971 1.00 1.00 H new ATOM 0 HD2 ARG A 28 12.421 9.690 -1.058 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.015 9.748 -2.762 1.00 1.00 H new ATOM 0 HE ARG A 28 11.523 11.994 -2.517 1.00 1.00 H new ATOM 0 HH11 ARG A 28 11.167 10.376 0.607 1.00 1.00 H new ATOM 0 HH12 ARG A 28 10.808 11.875 1.470 1.00 1.00 H new ATOM 0 HH21 ARG A 28 11.060 13.909 -1.396 1.00 1.00 H new ATOM 0 HH22 ARG A 28 10.748 13.864 0.342 1.00 1.00 H new ATOM 453 N SER A 29 9.046 6.253 -1.897 1.00 1.00 N ATOM 454 CA SER A 29 8.912 5.124 -0.986 1.00 1.00 C ATOM 455 C SER A 29 9.092 3.804 -1.728 1.00 1.00 C ATOM 456 O SER A 29 8.732 3.687 -2.901 1.00 1.00 O ATOM 457 CB SER A 29 7.549 5.155 -0.296 1.00 1.00 C ATOM 458 OG SER A 29 6.549 5.664 -1.162 1.00 1.00 O ATOM 0 H SER A 29 8.226 6.858 -1.941 1.00 1.00 H new ATOM 0 HA SER A 29 9.693 5.205 -0.230 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.278 4.149 0.026 1.00 1.00 H new ATOM 0 HB3 SER A 29 7.606 5.772 0.601 1.00 1.00 H new ATOM 0 HG SER A 29 5.686 5.672 -0.697 1.00 1.00 H new ATOM 464 N PHE A 30 9.646 2.812 -1.041 1.00 1.00 N ATOM 465 CA PHE A 30 9.868 1.499 -1.642 1.00 1.00 C ATOM 466 C PHE A 30 8.555 0.920 -2.161 1.00 1.00 C ATOM 467 O PHE A 30 8.268 0.984 -3.357 1.00 1.00 O ATOM 468 CB PHE A 30 10.513 0.521 -0.641 1.00 1.00 C ATOM 469 CG PHE A 30 10.743 1.086 0.733 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.859 1.863 1.000 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.843 0.837 1.755 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.072 2.385 2.260 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.052 1.355 3.016 1.00 1.00 C ATOM 474 CZ PHE A 30 11.167 2.130 3.269 1.00 1.00 C ATOM 0 H PHE A 30 9.949 2.890 -0.070 1.00 1.00 H new ATOM 0 HA PHE A 30 10.556 1.633 -2.477 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.877 -0.360 -0.554 1.00 1.00 H new ATOM 0 HB3 PHE A 30 11.468 0.186 -1.046 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.571 2.063 0.213 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.969 0.232 1.563 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.944 2.991 2.455 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.343 1.155 3.806 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.330 2.536 4.256 1.00 1.00 H new ATOM 484 N GLU A 31 7.760 0.358 -1.257 1.00 1.00 N ATOM 485 CA GLU A 31 6.478 -0.226 -1.618 1.00 1.00 C ATOM 486 C GLU A 31 5.367 0.317 -0.728 1.00 1.00 C ATOM 487 O GLU A 31 5.542 0.457 0.482 1.00 1.00 O ATOM 488 CB GLU A 31 6.543 -1.748 -1.504 1.00 1.00 C ATOM 489 CG GLU A 31 7.625 -2.253 -0.563 1.00 1.00 C ATOM 490 CD GLU A 31 7.704 -3.766 -0.523 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.732 -4.423 -0.953 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.738 -4.295 -0.063 1.00 1.00 O ATOM 0 H GLU A 31 7.985 0.296 -0.264 1.00 1.00 H new ATOM 0 HA GLU A 31 6.256 0.045 -2.650 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.577 -2.118 -1.161 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.712 -2.169 -2.495 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.589 -1.851 -0.875 1.00 1.00 H new ATOM 0 HG3 GLU A 31 7.432 -1.876 0.442 1.00 1.00 H new ATOM 499 N VAL A 32 4.225 0.626 -1.332 1.00 1.00 N ATOM 500 CA VAL A 32 3.090 1.160 -0.592 1.00 1.00 C ATOM 501 C VAL A 32 1.797 0.439 -0.965 1.00 1.00 C ATOM 502 O VAL A 32 1.603 0.046 -2.115 1.00 1.00 O ATOM 503 CB VAL A 32 2.917 2.672 -0.845 1.00 1.00 C ATOM 504 CG1 VAL A 32 2.645 2.941 -2.318 1.00 1.00 C ATOM 505 CG2 VAL A 32 1.807 3.243 0.023 1.00 1.00 C ATOM 0 H VAL A 32 4.062 0.515 -2.333 1.00 1.00 H new ATOM 0 HA VAL A 32 3.297 0.997 0.466 1.00 1.00 H new ATOM 0 HB VAL A 32 3.847 3.171 -0.573 1.00 1.00 H new ATOM 0 HG11 VAL A 32 2.526 4.013 -2.476 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.481 2.577 -2.915 1.00 1.00 H new ATOM 0 HG13 VAL A 32 1.733 2.426 -2.619 1.00 1.00 H new ATOM 0 HG21 VAL A 32 1.704 4.310 -0.173 1.00 1.00 H new ATOM 0 HG22 VAL A 32 0.868 2.739 -0.209 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.052 3.089 1.074 1.00 1.00 H new ATOM 515 N CYS A 33 0.914 0.276 0.016 1.00 1.00 N ATOM 516 CA CYS A 33 -0.354 -0.381 -0.206 1.00 1.00 C ATOM 517 C CYS A 33 -1.193 0.383 -1.222 1.00 1.00 C ATOM 518 O CYS A 33 -1.263 1.612 -1.176 1.00 1.00 O ATOM 519 CB CYS A 33 -1.119 -0.504 1.105 1.00 1.00 C ATOM 520 SG CYS A 33 -0.505 -1.806 2.218 1.00 1.00 S ATOM 0 H CYS A 33 1.062 0.594 0.974 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.154 -1.377 -0.601 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.077 0.452 1.627 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.168 -0.699 0.882 1.00 1.00 H new ATOM 525 N VAL A 34 -1.827 -0.336 -2.133 1.00 1.00 N ATOM 526 CA VAL A 34 -2.663 0.276 -3.154 1.00 1.00 C ATOM 527 C VAL A 34 -3.859 -0.605 -3.493 1.00 1.00 C ATOM 528 O VAL A 34 -3.695 -1.786 -3.801 1.00 1.00 O ATOM 529 CB VAL A 34 -1.861 0.569 -4.439 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.289 -0.709 -5.023 1.00 1.00 C ATOM 531 CG2 VAL A 34 -2.729 1.288 -5.461 1.00 1.00 C ATOM 0 H VAL A 34 -1.778 -1.353 -2.187 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.024 1.219 -2.742 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.028 1.222 -4.178 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -0.728 -0.476 -5.928 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.626 -1.177 -4.295 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.102 -1.394 -5.266 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.145 1.486 -6.360 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -3.585 0.663 -5.715 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.079 2.231 -5.042 1.00 1.00 H new ATOM 541 N PRO A 35 -5.083 -0.053 -3.433 1.00 1.00 N ATOM 542 CA PRO A 35 -6.309 -0.800 -3.728 1.00 1.00 C ATOM 543 C PRO A 35 -6.322 -1.363 -5.144 1.00 1.00 C ATOM 544 O PRO A 35 -5.864 -0.716 -6.086 1.00 1.00 O ATOM 545 CB PRO A 35 -7.410 0.255 -3.563 1.00 1.00 C ATOM 546 CG PRO A 35 -6.712 1.546 -3.719 1.00 1.00 C ATOM 547 CD PRO A 35 -5.388 1.335 -3.070 1.00 1.00 C ATOM 0 HA PRO A 35 -6.424 -1.667 -3.078 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.192 0.133 -4.313 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.890 0.179 -2.587 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.601 1.813 -4.770 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.264 2.356 -3.241 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.636 2.029 -3.445 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.438 1.472 -1.990 1.00 1.00 H new ATOM 555 N LYS A 36 -6.855 -2.572 -5.286 1.00 1.00 N ATOM 556 CA LYS A 36 -6.936 -3.227 -6.590 1.00 1.00 C ATOM 557 C LYS A 36 -7.540 -2.295 -7.634 1.00 1.00 C ATOM 558 O LYS A 36 -6.886 -1.935 -8.614 1.00 1.00 O ATOM 559 CB LYS A 36 -7.776 -4.504 -6.494 1.00 1.00 C ATOM 560 CG LYS A 36 -7.399 -5.393 -5.321 1.00 1.00 C ATOM 561 CD LYS A 36 -7.824 -6.834 -5.560 1.00 1.00 C ATOM 562 CE LYS A 36 -6.630 -7.729 -5.853 1.00 1.00 C ATOM 563 NZ LYS A 36 -6.881 -8.627 -7.014 1.00 1.00 N ATOM 0 H LYS A 36 -7.238 -3.119 -4.515 1.00 1.00 H new ATOM 0 HA LYS A 36 -5.922 -3.484 -6.898 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -8.828 -4.231 -6.409 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.667 -5.071 -7.419 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -6.321 -5.351 -5.162 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -7.870 -5.019 -4.412 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.353 -7.208 -4.683 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.523 -6.874 -6.395 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -5.754 -7.112 -6.054 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -6.401 -8.329 -4.972 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -6.044 -9.221 -7.181 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -7.701 -9.234 -6.812 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -7.074 -8.054 -7.860 1.00 1.00 H new ATOM 577 N THR A 37 -8.792 -1.903 -7.416 1.00 1.00 N ATOM 578 CA THR A 37 -9.485 -1.010 -8.335 1.00 1.00 C ATOM 579 C THR A 37 -8.889 0.396 -8.274 1.00 1.00 C ATOM 580 O THR A 37 -8.586 0.894 -7.191 1.00 1.00 O ATOM 581 CB THR A 37 -10.976 -0.961 -7.998 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.540 -2.261 -8.032 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.777 -0.090 -8.940 1.00 1.00 C ATOM 0 H THR A 37 -9.347 -2.191 -6.610 1.00 1.00 H new ATOM 0 HA THR A 37 -9.361 -1.395 -9.347 1.00 1.00 H new ATOM 0 HB THR A 37 -11.031 -0.531 -6.998 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.494 -2.210 -7.812 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.826 -0.101 -8.643 1.00 1.00 H new ATOM 0 HG22 THR A 37 -11.399 0.932 -8.901 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.684 -0.472 -9.957 1.00 1.00 H new ATOM 591 N PRO A 38 -8.716 1.049 -9.435 1.00 1.00 N ATOM 592 CA PRO A 38 -8.159 2.387 -9.505 1.00 1.00 C ATOM 593 C PRO A 38 -9.240 3.466 -9.512 1.00 1.00 C ATOM 594 O PRO A 38 -9.415 4.177 -10.502 1.00 1.00 O ATOM 595 CB PRO A 38 -7.407 2.365 -10.837 1.00 1.00 C ATOM 596 CG PRO A 38 -8.076 1.310 -11.668 1.00 1.00 C ATOM 597 CD PRO A 38 -9.036 0.565 -10.773 1.00 1.00 C ATOM 0 HA PRO A 38 -7.535 2.626 -8.644 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -7.453 3.337 -11.328 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -6.352 2.134 -10.687 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -8.606 1.762 -12.506 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -7.337 0.628 -12.089 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -10.073 0.775 -11.036 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -8.900 -0.514 -10.851 1.00 1.00 H new ATOM 605 N LYS A 39 -9.962 3.581 -8.401 1.00 1.00 N ATOM 606 CA LYS A 39 -11.024 4.570 -8.280 1.00 1.00 C ATOM 607 C LYS A 39 -10.452 5.986 -8.292 1.00 1.00 C ATOM 608 O LYS A 39 -10.361 6.640 -7.254 1.00 1.00 O ATOM 609 CB LYS A 39 -11.822 4.342 -6.995 1.00 1.00 C ATOM 610 CG LYS A 39 -10.988 4.447 -5.730 1.00 1.00 C ATOM 611 CD LYS A 39 -11.472 3.483 -4.662 1.00 1.00 C ATOM 612 CE LYS A 39 -12.858 3.854 -4.159 1.00 1.00 C ATOM 613 NZ LYS A 39 -12.953 5.296 -3.797 1.00 1.00 N ATOM 0 H LYS A 39 -9.830 3.001 -7.573 1.00 1.00 H new ATOM 0 HA LYS A 39 -11.689 4.457 -9.136 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -12.632 5.070 -6.947 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -12.283 3.355 -7.035 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -9.944 4.239 -5.963 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -11.032 5.467 -5.348 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -11.490 2.471 -5.066 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -10.770 3.481 -3.828 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -13.596 3.624 -4.927 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -13.103 3.245 -3.289 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -13.801 5.453 -3.216 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -12.108 5.575 -3.258 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -13.016 5.868 -4.663 1.00 1.00 H new ATOM 627 N THR A 40 -10.064 6.451 -9.477 1.00 1.00 N ATOM 628 CA THR A 40 -9.501 7.787 -9.626 1.00 1.00 C ATOM 629 C THR A 40 -8.249 7.949 -8.770 1.00 1.00 C ATOM 630 O THR A 40 -8.382 8.377 -7.604 1.00 1.00 O ATOM 631 CB THR A 40 -10.535 8.848 -9.244 1.00 1.00 C ATOM 632 OG1 THR A 40 -11.714 8.695 -10.011 1.00 1.00 O ATOM 633 CG2 THR A 40 -10.038 10.264 -9.438 1.00 1.00 C ATOM 634 OXT THR A 40 -7.146 7.644 -9.270 1.00 1.00 O ATOM 0 H THR A 40 -10.130 5.922 -10.346 1.00 1.00 H new ATOM 0 HA THR A 40 -9.225 7.921 -10.672 1.00 1.00 H new ATOM 0 HB THR A 40 -10.732 8.693 -8.183 1.00 1.00 H new ATOM 0 HG1 THR A 40 -12.364 9.381 -9.752 1.00 1.00 H new ATOM 0 HG21 THR A 40 -10.819 10.967 -9.149 1.00 1.00 H new ATOM 0 HG22 THR A 40 -9.156 10.428 -8.819 1.00 1.00 H new ATOM 0 HG23 THR A 40 -9.780 10.419 -10.486 1.00 1.00 H new TER 642 THR A 40