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 Set 1.1: A 8 LYS NZ :NH3+ -175:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 ASN : amide:sc= -0.101 K(o=-0.1,f=-1.3) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.534) USER MOD Single : A 14 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.51) USER MOD Single : A 25 LYS NZ :NH3+ -154:sc= -0.367 (180deg=-1.3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0689 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0252 USER MOD Single : A 39 LYS NZ :NH3+ -157:sc= -0.386 (180deg=-1.55!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.236 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.073 -4.921 14.891 1.00 1.00 N ATOM 2 CA GLU A 1 -8.766 -4.215 14.932 1.00 1.00 C ATOM 3 C GLU A 1 -8.658 -3.185 13.811 1.00 1.00 C ATOM 4 O GLU A 1 -9.051 -3.452 12.674 1.00 1.00 O ATOM 5 CB GLU A 1 -7.652 -5.252 14.810 1.00 1.00 C ATOM 6 CG GLU A 1 -6.357 -4.848 15.489 1.00 1.00 C ATOM 7 CD GLU A 1 -5.897 -3.457 15.103 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.256 -3.319 14.038 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.175 -2.509 15.860 1.00 1.00 O ATOM 0 H1 GLU A 1 -10.117 -5.615 15.665 1.00 1.00 H new ATOM 0 H2 GLU A 1 -10.844 -4.231 15.000 1.00 1.00 H new ATOM 0 H3 GLU A 1 -10.174 -5.412 13.980 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.677 -3.678 15.876 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.997 -6.193 15.238 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.455 -5.436 13.754 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.490 -4.894 16.570 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.579 -5.567 15.232 1.00 1.00 H new ATOM 18 N ASP A 2 -8.127 -2.019 14.136 1.00 1.00 N ATOM 19 CA ASP A 2 -7.969 -0.950 13.157 1.00 1.00 C ATOM 20 C ASP A 2 -7.115 -1.409 11.982 1.00 1.00 C ATOM 21 O ASP A 2 -5.974 -1.834 12.155 1.00 1.00 O ATOM 22 CB ASP A 2 -7.337 0.279 13.816 1.00 1.00 C ATOM 23 CG ASP A 2 -8.369 1.321 14.195 1.00 1.00 C ATOM 24 OD1 ASP A 2 -8.698 2.171 13.341 1.00 1.00 O ATOM 25 OD2 ASP A 2 -8.849 1.291 15.348 1.00 1.00 O ATOM 0 H ASP A 2 -7.796 -1.785 15.072 1.00 1.00 H new ATOM 0 HA ASP A 2 -8.957 -0.685 12.780 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -6.791 -0.030 14.707 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.611 0.721 13.134 1.00 1.00 H new ATOM 30 N CYS A 3 -7.678 -1.317 10.779 1.00 1.00 N ATOM 31 CA CYS A 3 -6.973 -1.719 9.570 1.00 1.00 C ATOM 32 C CYS A 3 -5.713 -0.889 9.370 1.00 1.00 C ATOM 33 O CYS A 3 -5.551 0.165 9.983 1.00 1.00 O ATOM 34 CB CYS A 3 -7.889 -1.577 8.355 1.00 1.00 C ATOM 35 SG CYS A 3 -8.581 -3.154 7.761 1.00 1.00 S ATOM 0 H CYS A 3 -8.622 -0.967 10.618 1.00 1.00 H new ATOM 0 HA CYS A 3 -6.681 -2.763 9.680 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -8.709 -0.904 8.607 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.331 -1.109 7.544 1.00 1.00 H new ATOM 40 N ILE A 4 -4.820 -1.367 8.509 1.00 1.00 N ATOM 41 CA ILE A 4 -3.576 -0.664 8.230 1.00 1.00 C ATOM 42 C ILE A 4 -3.831 0.619 7.444 1.00 1.00 C ATOM 43 O ILE A 4 -4.755 0.686 6.633 1.00 1.00 O ATOM 44 CB ILE A 4 -2.587 -1.550 7.449 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.152 -1.885 6.070 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.280 -2.812 8.230 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.489 -1.129 4.941 1.00 1.00 C ATOM 0 H ILE A 4 -4.936 -2.239 7.993 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.135 -0.412 9.194 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.655 -1.001 7.311 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.043 -2.955 5.892 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.220 -1.668 6.062 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.580 -3.428 7.666 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.838 -2.547 9.190 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.201 -3.370 8.397 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.943 -1.419 3.993 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -2.621 -0.058 5.094 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.425 -1.364 4.921 1.00 1.00 H new ATOM 59 N PRO A 5 -3.011 1.660 7.668 1.00 1.00 N ATOM 60 CA PRO A 5 -3.154 2.942 6.973 1.00 1.00 C ATOM 61 C PRO A 5 -2.920 2.806 5.471 1.00 1.00 C ATOM 62 O PRO A 5 -1.928 2.223 5.038 1.00 1.00 O ATOM 63 CB PRO A 5 -2.071 3.832 7.599 1.00 1.00 C ATOM 64 CG PRO A 5 -1.642 3.133 8.840 1.00 1.00 C ATOM 65 CD PRO A 5 -1.881 1.673 8.612 1.00 1.00 C ATOM 0 HA PRO A 5 -4.160 3.346 7.080 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.232 3.967 6.916 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.462 4.824 7.824 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -0.590 3.325 9.049 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -2.208 3.489 9.701 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.002 1.182 8.195 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -2.125 1.155 9.540 1.00 1.00 H new ATOM 73 N LYS A 6 -3.841 3.351 4.683 1.00 1.00 N ATOM 74 CA LYS A 6 -3.730 3.291 3.228 1.00 1.00 C ATOM 75 C LYS A 6 -2.440 3.955 2.759 1.00 1.00 C ATOM 76 O LYS A 6 -1.941 4.884 3.393 1.00 1.00 O ATOM 77 CB LYS A 6 -4.938 3.962 2.573 1.00 1.00 C ATOM 78 CG LYS A 6 -5.857 2.987 1.853 1.00 1.00 C ATOM 79 CD LYS A 6 -6.013 3.344 0.389 1.00 1.00 C ATOM 80 CE LYS A 6 -7.166 4.309 0.170 1.00 1.00 C ATOM 81 NZ LYS A 6 -7.406 4.571 -1.276 1.00 1.00 N ATOM 0 H LYS A 6 -4.670 3.838 5.025 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.707 2.243 2.930 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.509 4.490 3.337 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.587 4.710 1.863 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.457 1.977 1.941 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.835 2.986 2.334 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -5.089 3.791 0.022 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -6.181 2.437 -0.192 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -8.071 3.901 0.620 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -6.954 5.249 0.679 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -7.836 5.511 -1.392 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -6.502 4.538 -1.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.048 3.847 -1.658 1.00 1.00 H new ATOM 95 N TRP A 7 -1.902 3.472 1.643 1.00 1.00 N ATOM 96 CA TRP A 7 -0.665 4.018 1.100 1.00 1.00 C ATOM 97 C TRP A 7 0.485 3.808 2.063 1.00 1.00 C ATOM 98 O TRP A 7 1.365 4.659 2.193 1.00 1.00 O ATOM 99 CB TRP A 7 -0.821 5.515 0.799 1.00 1.00 C ATOM 100 CG TRP A 7 -2.226 5.922 0.469 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.094 5.274 -0.361 1.00 1.00 C ATOM 102 CD2 TRP A 7 -2.924 7.070 0.963 1.00 1.00 C ATOM 103 NE1 TRP A 7 -4.291 5.950 -0.413 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.210 7.057 0.390 1.00 1.00 C ATOM 105 CE3 TRP A 7 -2.586 8.108 1.836 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -5.157 8.039 0.662 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -3.527 9.084 2.105 1.00 1.00 C ATOM 108 CH2 TRP A 7 -4.799 9.045 1.520 1.00 1.00 C ATOM 0 H TRP A 7 -2.302 2.707 1.100 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.446 3.490 0.172 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -0.480 6.087 1.662 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.171 5.778 -0.035 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.873 4.364 -0.898 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -5.106 5.672 -0.960 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -1.608 8.147 2.292 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -6.139 8.009 0.213 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -3.277 9.891 2.778 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -5.512 9.823 1.750 1.00 1.00 H new ATOM 119 N LYS A 8 0.477 2.666 2.747 1.00 1.00 N ATOM 120 CA LYS A 8 1.517 2.340 3.708 1.00 1.00 C ATOM 121 C LYS A 8 2.523 1.362 3.097 1.00 1.00 C ATOM 122 O LYS A 8 2.173 0.565 2.227 1.00 1.00 O ATOM 123 CB LYS A 8 0.882 1.759 4.973 1.00 1.00 C ATOM 124 CG LYS A 8 1.886 1.234 5.982 1.00 1.00 C ATOM 125 CD LYS A 8 2.004 -0.273 5.895 1.00 1.00 C ATOM 126 CE LYS A 8 2.295 -0.899 7.248 1.00 1.00 C ATOM 127 NZ LYS A 8 1.398 -2.051 7.535 1.00 1.00 N ATOM 0 H LYS A 8 -0.244 1.951 2.650 1.00 1.00 H new ATOM 0 HA LYS A 8 2.058 3.248 3.975 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.273 2.528 5.448 1.00 1.00 H new ATOM 0 HB3 LYS A 8 0.209 0.949 4.690 1.00 1.00 H new ATOM 0 HG2 LYS A 8 2.860 1.690 5.803 1.00 1.00 H new ATOM 0 HG3 LYS A 8 1.580 1.521 6.988 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.078 -0.687 5.495 1.00 1.00 H new ATOM 0 HD3 LYS A 8 2.798 -0.535 5.196 1.00 1.00 H new ATOM 0 HE2 LYS A 8 3.333 -1.232 7.278 1.00 1.00 H new ATOM 0 HE3 LYS A 8 2.179 -0.146 8.028 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 1.573 -2.395 8.501 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.407 -1.749 7.449 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 1.587 -2.816 6.856 1.00 1.00 H new ATOM 141 N GLY A 9 3.772 1.444 3.547 1.00 1.00 N ATOM 142 CA GLY A 9 4.820 0.579 3.029 1.00 1.00 C ATOM 143 C GLY A 9 4.405 -0.875 2.918 1.00 1.00 C ATOM 144 O GLY A 9 3.321 -1.259 3.352 1.00 1.00 O ATOM 0 H GLY A 9 4.079 2.099 4.266 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.123 0.938 2.046 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.693 0.651 3.678 1.00 1.00 H new ATOM 148 N CYS A 10 5.278 -1.685 2.333 1.00 1.00 N ATOM 149 CA CYS A 10 5.001 -3.107 2.166 1.00 1.00 C ATOM 150 C CYS A 10 5.789 -3.949 3.164 1.00 1.00 C ATOM 151 O CYS A 10 5.518 -5.138 3.332 1.00 1.00 O ATOM 152 CB CYS A 10 5.328 -3.551 0.743 1.00 1.00 C ATOM 153 SG CYS A 10 4.707 -5.212 0.326 1.00 1.00 S ATOM 0 H CYS A 10 6.181 -1.384 1.967 1.00 1.00 H new ATOM 0 HA CYS A 10 3.938 -3.259 2.355 1.00 1.00 H new ATOM 0 HB2 CYS A 10 4.907 -2.830 0.042 1.00 1.00 H new ATOM 0 HB3 CYS A 10 6.409 -3.534 0.607 1.00 1.00 H new ATOM 158 N VAL A 11 6.762 -3.329 3.821 1.00 1.00 N ATOM 159 CA VAL A 11 7.591 -4.022 4.803 1.00 1.00 C ATOM 160 C VAL A 11 6.744 -4.598 5.931 1.00 1.00 C ATOM 161 O VAL A 11 6.623 -4.001 7.002 1.00 1.00 O ATOM 162 CB VAL A 11 8.653 -3.087 5.405 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.656 -3.875 6.232 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.355 -2.304 4.307 1.00 1.00 C ATOM 0 H VAL A 11 6.998 -2.345 3.692 1.00 1.00 H new ATOM 0 HA VAL A 11 8.090 -4.834 4.274 1.00 1.00 H new ATOM 0 HB VAL A 11 8.153 -2.378 6.065 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.399 -3.194 6.649 1.00 1.00 H new ATOM 0 HG12 VAL A 11 9.137 -4.387 7.043 1.00 1.00 H new ATOM 0 HG13 VAL A 11 10.153 -4.610 5.598 1.00 1.00 H new ATOM 0 HG21 VAL A 11 10.103 -1.647 4.750 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.841 -2.997 3.620 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.624 -1.706 3.762 1.00 1.00 H new ATOM 174 N ASN A 12 6.159 -5.768 5.683 1.00 1.00 N ATOM 175 CA ASN A 12 5.323 -6.437 6.671 1.00 1.00 C ATOM 176 C ASN A 12 4.738 -7.721 6.093 1.00 1.00 C ATOM 177 O ASN A 12 3.557 -7.779 5.748 1.00 1.00 O ATOM 178 CB ASN A 12 4.195 -5.513 7.137 1.00 1.00 C ATOM 179 CG ASN A 12 3.926 -5.635 8.624 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.333 -6.605 9.263 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.231 -4.652 9.182 1.00 1.00 N ATOM 0 H ASN A 12 6.251 -6.272 4.801 1.00 1.00 H new ATOM 0 HA ASN A 12 5.946 -6.689 7.529 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.453 -4.481 6.901 1.00 1.00 H new ATOM 0 HB3 ASN A 12 3.285 -5.748 6.585 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.015 -4.682 10.178 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.913 -3.866 8.615 1.00 1.00 H new ATOM 188 N ARG A 13 5.574 -8.750 5.984 1.00 1.00 N ATOM 189 CA ARG A 13 5.145 -10.034 5.443 1.00 1.00 C ATOM 190 C ARG A 13 4.765 -9.919 3.969 1.00 1.00 C ATOM 191 O ARG A 13 4.133 -10.815 3.410 1.00 1.00 O ATOM 192 CB ARG A 13 3.966 -10.584 6.247 1.00 1.00 C ATOM 193 CG ARG A 13 4.294 -10.839 7.709 1.00 1.00 C ATOM 194 CD ARG A 13 5.477 -11.782 7.859 1.00 1.00 C ATOM 195 NE ARG A 13 5.111 -13.028 8.439 1.00 1.00 N ATOM 196 CZ ARG A 13 4.773 -14.081 7.729 1.00 1.00 C ATOM 197 NH1 ARG A 13 4.563 -14.004 6.417 1.00 1.00 N ATOM 198 NH2 ARG A 13 4.650 -15.206 8.350 1.00 1.00 N ATOM 0 H ARG A 13 6.554 -8.718 6.264 1.00 1.00 H new ATOM 0 HA ARG A 13 5.985 -10.724 5.523 1.00 1.00 H new ATOM 0 HB2 ARG A 13 3.136 -9.880 6.187 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.629 -11.515 5.791 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.516 -9.893 8.203 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.424 -11.263 8.210 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.924 -11.958 6.880 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.240 -11.308 8.477 1.00 1.00 H new ATOM 0 HE ARG A 13 5.111 -13.108 9.456 1.00 1.00 H new ATOM 0 HH11 ARG A 13 4.663 -13.110 5.936 1.00 1.00 H new ATOM 0 HH12 ARG A 13 4.302 -14.839 5.892 1.00 1.00 H new ATOM 0 HH21 ARG A 13 4.814 -15.254 9.356 1.00 1.00 H new ATOM 0 HH22 ARG A 13 4.389 -16.047 7.835 1.00 1.00 H new ATOM 212 N HIS A 14 5.159 -8.814 3.336 1.00 1.00 N ATOM 213 CA HIS A 14 4.861 -8.590 1.924 1.00 1.00 C ATOM 214 C HIS A 14 3.389 -8.860 1.617 1.00 1.00 C ATOM 215 O HIS A 14 3.027 -9.951 1.180 1.00 1.00 O ATOM 216 CB HIS A 14 5.750 -9.478 1.049 1.00 1.00 C ATOM 217 CG HIS A 14 6.781 -8.717 0.274 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.268 -7.489 0.670 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.421 -9.019 -0.880 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.160 -7.068 -0.210 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.272 -7.978 -1.158 1.00 1.00 N ATOM 0 H HIS A 14 5.685 -8.061 3.780 1.00 1.00 H new ATOM 0 HA HIS A 14 5.067 -7.543 1.700 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.251 -10.211 1.681 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.121 -10.034 0.353 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.287 -9.912 -1.472 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.705 -6.137 -0.161 1.00 1.00 H new ATOM 0 HE2 HIS A 14 8.891 -7.918 -1.967 1.00 1.00 H new ATOM 230 N GLY A 15 2.546 -7.857 1.851 1.00 1.00 N ATOM 231 CA GLY A 15 1.127 -8.009 1.589 1.00 1.00 C ATOM 232 C GLY A 15 0.305 -8.074 2.862 1.00 1.00 C ATOM 233 O GLY A 15 -0.475 -9.007 3.059 1.00 1.00 O ATOM 0 H GLY A 15 2.820 -6.945 2.216 1.00 1.00 H new ATOM 0 HA2 GLY A 15 0.782 -7.174 0.980 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.963 -8.917 1.008 1.00 1.00 H new ATOM 237 N ASP A 16 0.482 -7.084 3.722 1.00 1.00 N ATOM 238 CA ASP A 16 -0.247 -7.026 4.986 1.00 1.00 C ATOM 239 C ASP A 16 -1.245 -5.877 4.991 1.00 1.00 C ATOM 240 O ASP A 16 -1.675 -5.425 6.054 1.00 1.00 O ATOM 241 CB ASP A 16 0.729 -6.872 6.150 1.00 1.00 C ATOM 242 CG ASP A 16 0.890 -8.155 6.945 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.049 -8.977 6.943 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.955 -8.334 7.570 1.00 1.00 O ATOM 0 H ASP A 16 1.125 -6.307 3.571 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.799 -7.959 5.100 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.701 -6.561 5.767 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.379 -6.080 6.812 1.00 1.00 H new ATOM 249 N CYS A 17 -1.615 -5.408 3.805 1.00 1.00 N ATOM 250 CA CYS A 17 -2.573 -4.311 3.686 1.00 1.00 C ATOM 251 C CYS A 17 -3.921 -4.713 4.281 1.00 1.00 C ATOM 252 O CYS A 17 -4.180 -5.898 4.497 1.00 1.00 O ATOM 253 CB CYS A 17 -2.746 -3.900 2.220 1.00 1.00 C ATOM 254 SG CYS A 17 -1.201 -3.860 1.251 1.00 1.00 S ATOM 0 H CYS A 17 -1.269 -5.767 2.915 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.184 -3.458 4.242 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.440 -4.592 1.743 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.206 -2.912 2.186 1.00 1.00 H new ATOM 259 N CYS A 18 -4.777 -3.728 4.547 1.00 1.00 N ATOM 260 CA CYS A 18 -6.094 -4.000 5.119 1.00 1.00 C ATOM 261 C CYS A 18 -6.867 -4.995 4.253 1.00 1.00 C ATOM 262 O CYS A 18 -6.701 -6.208 4.396 1.00 1.00 O ATOM 263 CB CYS A 18 -6.878 -2.696 5.289 1.00 1.00 C ATOM 264 SG CYS A 18 -8.630 -2.921 5.746 1.00 1.00 S ATOM 0 H CYS A 18 -4.584 -2.741 4.377 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.959 -4.450 6.103 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.391 -2.091 6.054 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.828 -2.133 4.357 1.00 1.00 H new ATOM 269 N GLU A 19 -7.703 -4.487 3.350 1.00 1.00 N ATOM 270 CA GLU A 19 -8.482 -5.341 2.463 1.00 1.00 C ATOM 271 C GLU A 19 -7.556 -6.079 1.498 1.00 1.00 C ATOM 272 O GLU A 19 -6.378 -6.285 1.798 1.00 1.00 O ATOM 273 CB GLU A 19 -9.509 -4.502 1.697 1.00 1.00 C ATOM 274 CG GLU A 19 -10.453 -3.724 2.599 1.00 1.00 C ATOM 275 CD GLU A 19 -11.807 -4.389 2.741 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.903 -5.604 2.463 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.770 -3.697 3.129 1.00 1.00 O ATOM 0 H GLU A 19 -7.857 -3.488 3.215 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.017 -6.081 3.058 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -8.983 -3.803 1.047 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.094 -5.158 1.053 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.001 -3.616 3.585 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.587 -2.719 2.198 1.00 1.00 H new ATOM 284 N GLY A 20 -8.079 -6.473 0.342 1.00 1.00 N ATOM 285 CA GLY A 20 -7.273 -7.179 -0.631 1.00 1.00 C ATOM 286 C GLY A 20 -6.347 -6.263 -1.411 1.00 1.00 C ATOM 287 O GLY A 20 -6.078 -6.509 -2.587 1.00 1.00 O ATOM 0 H GLY A 20 -9.047 -6.315 0.063 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.679 -7.938 -0.121 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.929 -7.702 -1.327 1.00 1.00 H new ATOM 291 N LEU A 21 -5.859 -5.208 -0.765 1.00 1.00 N ATOM 292 CA LEU A 21 -4.966 -4.266 -1.398 1.00 1.00 C ATOM 293 C LEU A 21 -3.601 -4.894 -1.662 1.00 1.00 C ATOM 294 O LEU A 21 -3.172 -5.793 -0.940 1.00 1.00 O ATOM 295 CB LEU A 21 -4.809 -3.039 -0.513 1.00 1.00 C ATOM 296 CG LEU A 21 -6.061 -2.610 0.261 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.811 -2.689 1.759 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.483 -1.200 -0.125 1.00 1.00 C ATOM 0 H LEU A 21 -6.075 -4.990 0.208 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.396 -3.975 -2.357 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.010 -3.231 0.203 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.486 -2.204 -1.135 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.869 -3.293 0.001 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.709 -2.381 2.294 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.559 -3.714 2.032 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.986 -2.029 2.025 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.373 -0.920 0.438 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.676 -0.504 0.102 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.703 -1.165 -1.192 1.00 1.00 H new ATOM 310 N GLU A 22 -2.924 -4.410 -2.697 1.00 1.00 N ATOM 311 CA GLU A 22 -1.607 -4.923 -3.056 1.00 1.00 C ATOM 312 C GLU A 22 -0.565 -3.816 -2.961 1.00 1.00 C ATOM 313 O GLU A 22 -0.779 -2.700 -3.427 1.00 1.00 O ATOM 314 CB GLU A 22 -1.628 -5.499 -4.473 1.00 1.00 C ATOM 315 CG GLU A 22 -2.517 -4.731 -5.438 1.00 1.00 C ATOM 316 CD GLU A 22 -3.914 -5.312 -5.537 1.00 1.00 C ATOM 317 OE1 GLU A 22 -4.772 -4.944 -4.707 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.152 -6.138 -6.443 1.00 1.00 O ATOM 0 H GLU A 22 -3.265 -3.663 -3.302 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.344 -5.717 -2.357 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.611 -5.512 -4.864 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.966 -6.534 -4.429 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.582 -3.692 -5.116 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.058 -4.730 -6.426 1.00 1.00 H new ATOM 325 N CYS A 23 0.572 -4.132 -2.349 1.00 1.00 N ATOM 326 CA CYS A 23 1.643 -3.157 -2.198 1.00 1.00 C ATOM 327 C CYS A 23 2.441 -3.014 -3.490 1.00 1.00 C ATOM 328 O CYS A 23 2.916 -4.000 -4.053 1.00 1.00 O ATOM 329 CB CYS A 23 2.568 -3.552 -1.040 1.00 1.00 C ATOM 330 SG CYS A 23 3.695 -4.941 -1.407 1.00 1.00 S ATOM 0 H CYS A 23 0.774 -5.050 -1.952 1.00 1.00 H new ATOM 0 HA CYS A 23 1.190 -2.192 -1.971 1.00 1.00 H new ATOM 0 HB2 CYS A 23 3.163 -2.684 -0.755 1.00 1.00 H new ATOM 0 HB3 CYS A 23 1.956 -3.816 -0.177 1.00 1.00 H new ATOM 335 N TRP A 24 2.576 -1.777 -3.958 1.00 1.00 N ATOM 336 CA TRP A 24 3.312 -1.503 -5.187 1.00 1.00 C ATOM 337 C TRP A 24 4.637 -0.807 -4.893 1.00 1.00 C ATOM 338 O TRP A 24 4.698 0.108 -4.081 1.00 1.00 O ATOM 339 CB TRP A 24 2.467 -0.640 -6.129 1.00 1.00 C ATOM 340 CG TRP A 24 1.419 -1.415 -6.870 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.030 -2.702 -6.639 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.620 -0.948 -7.965 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.043 -3.065 -7.520 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.226 -2.004 -8.345 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.542 0.263 -8.659 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.135 -1.889 -9.389 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.365 0.376 -9.695 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.192 -0.692 -10.051 1.00 1.00 C ATOM 0 H TRP A 24 2.186 -0.950 -3.506 1.00 1.00 H new ATOM 0 HA TRP A 24 3.527 -2.457 -5.669 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.984 0.149 -5.552 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.124 -0.152 -6.849 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.440 -3.343 -5.873 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.416 -3.975 -7.555 1.00 1.00 H new ATOM 0 HE3 TRP A 24 1.178 1.094 -8.391 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.774 -2.714 -9.668 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.436 1.306 -10.239 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.891 -0.571 -10.865 1.00 1.00 H new ATOM 359 N LYS A 25 5.695 -1.256 -5.560 1.00 1.00 N ATOM 360 CA LYS A 25 7.021 -0.684 -5.378 1.00 1.00 C ATOM 361 C LYS A 25 7.246 0.460 -6.357 1.00 1.00 C ATOM 362 O LYS A 25 6.935 0.352 -7.543 1.00 1.00 O ATOM 363 CB LYS A 25 8.077 -1.780 -5.568 1.00 1.00 C ATOM 364 CG LYS A 25 9.463 -1.261 -5.916 1.00 1.00 C ATOM 365 CD LYS A 25 10.083 -0.508 -4.754 1.00 1.00 C ATOM 366 CE LYS A 25 11.583 -0.338 -4.938 1.00 1.00 C ATOM 367 NZ LYS A 25 12.237 -1.601 -5.369 1.00 1.00 N ATOM 0 H LYS A 25 5.657 -2.019 -6.235 1.00 1.00 H new ATOM 0 HA LYS A 25 7.106 -0.281 -4.369 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.142 -2.368 -4.653 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.746 -2.454 -6.358 1.00 1.00 H new ATOM 0 HG2 LYS A 25 10.106 -2.096 -6.194 1.00 1.00 H new ATOM 0 HG3 LYS A 25 9.399 -0.605 -6.784 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.613 0.471 -4.661 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.888 -1.044 -3.825 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.772 0.439 -5.679 1.00 1.00 H new ATOM 0 HE3 LYS A 25 12.027 -0.001 -4.002 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 13.233 -1.596 -5.070 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.749 -2.410 -4.934 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 12.187 -1.682 -6.405 1.00 1.00 H new ATOM 381 N ARG A 26 7.788 1.568 -5.858 1.00 1.00 N ATOM 382 CA ARG A 26 8.054 2.726 -6.688 1.00 1.00 C ATOM 383 C ARG A 26 9.547 2.876 -6.938 1.00 1.00 C ATOM 384 O ARG A 26 10.362 2.135 -6.386 1.00 1.00 O ATOM 385 CB ARG A 26 7.501 3.992 -6.028 1.00 1.00 C ATOM 386 CG ARG A 26 6.499 4.740 -6.891 1.00 1.00 C ATOM 387 CD ARG A 26 5.136 4.828 -6.222 1.00 1.00 C ATOM 388 NE ARG A 26 4.248 3.749 -6.648 1.00 1.00 N ATOM 389 CZ ARG A 26 2.928 3.772 -6.490 1.00 1.00 C ATOM 390 NH1 ARG A 26 2.339 4.814 -5.917 1.00 1.00 N ATOM 391 NH2 ARG A 26 2.192 2.750 -6.907 1.00 1.00 N ATOM 0 H ARG A 26 8.050 1.682 -4.879 1.00 1.00 H new ATOM 0 HA ARG A 26 7.555 2.582 -7.646 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.026 3.722 -5.085 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.330 4.658 -5.788 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.871 5.745 -7.093 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.400 4.237 -7.853 1.00 1.00 H new ATOM 0 HD2 ARG A 26 5.260 4.790 -5.140 1.00 1.00 H new ATOM 0 HD3 ARG A 26 4.678 5.789 -6.457 1.00 1.00 H new ATOM 0 HE ARG A 26 4.665 2.931 -7.092 1.00 1.00 H new ATOM 0 HH11 ARG A 26 2.899 5.603 -5.595 1.00 1.00 H new ATOM 0 HH12 ARG A 26 1.326 4.826 -5.799 1.00 1.00 H new ATOM 0 HH21 ARG A 26 2.639 1.947 -7.349 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.179 2.768 -6.786 1.00 1.00 H new ATOM 405 N ARG A 27 9.891 3.841 -7.770 1.00 1.00 N ATOM 406 CA ARG A 27 11.284 4.109 -8.108 1.00 1.00 C ATOM 407 C ARG A 27 12.024 4.711 -6.918 1.00 1.00 C ATOM 408 O ARG A 27 12.840 4.045 -6.280 1.00 1.00 O ATOM 409 CB ARG A 27 11.368 5.053 -9.314 1.00 1.00 C ATOM 410 CG ARG A 27 12.360 4.597 -10.372 1.00 1.00 C ATOM 411 CD ARG A 27 12.067 3.179 -10.843 1.00 1.00 C ATOM 412 NE ARG A 27 13.119 2.245 -10.451 1.00 1.00 N ATOM 413 CZ ARG A 27 14.339 2.234 -10.987 1.00 1.00 C ATOM 414 NH1 ARG A 27 14.661 3.103 -11.937 1.00 1.00 N ATOM 415 NH2 ARG A 27 15.238 1.352 -10.572 1.00 1.00 N ATOM 0 H ARG A 27 9.222 4.459 -8.229 1.00 1.00 H new ATOM 0 HA ARG A 27 11.759 3.163 -8.366 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.380 5.140 -9.767 1.00 1.00 H new ATOM 0 HB3 ARG A 27 11.649 6.048 -8.968 1.00 1.00 H new ATOM 0 HG2 ARG A 27 12.324 5.278 -11.222 1.00 1.00 H new ATOM 0 HG3 ARG A 27 13.371 4.645 -9.968 1.00 1.00 H new ATOM 0 HD2 ARG A 27 11.115 2.848 -10.428 1.00 1.00 H new ATOM 0 HD3 ARG A 27 11.961 3.172 -11.928 1.00 1.00 H new ATOM 0 HE ARG A 27 12.908 1.561 -9.724 1.00 1.00 H new ATOM 0 HH11 ARG A 27 13.973 3.783 -12.260 1.00 1.00 H new ATOM 0 HH12 ARG A 27 15.596 3.090 -12.344 1.00 1.00 H new ATOM 0 HH21 ARG A 27 14.996 0.682 -9.842 1.00 1.00 H new ATOM 0 HH22 ARG A 27 16.172 1.344 -10.982 1.00 1.00 H new ATOM 429 N ARG A 28 11.732 5.973 -6.621 1.00 1.00 N ATOM 430 CA ARG A 28 12.369 6.659 -5.504 1.00 1.00 C ATOM 431 C ARG A 28 11.861 6.106 -4.176 1.00 1.00 C ATOM 432 O ARG A 28 12.610 5.478 -3.428 1.00 1.00 O ATOM 433 CB ARG A 28 12.098 8.164 -5.584 1.00 1.00 C ATOM 434 CG ARG A 28 12.747 8.956 -4.461 1.00 1.00 C ATOM 435 CD ARG A 28 11.721 9.425 -3.444 1.00 1.00 C ATOM 436 NE ARG A 28 12.336 10.156 -2.337 1.00 1.00 N ATOM 437 CZ ARG A 28 11.700 10.476 -1.214 1.00 1.00 C ATOM 438 NH1 ARG A 28 10.432 10.126 -1.041 1.00 1.00 N ATOM 439 NH2 ARG A 28 12.333 11.143 -0.261 1.00 1.00 N ATOM 0 H ARG A 28 11.060 6.540 -7.137 1.00 1.00 H new ATOM 0 HA ARG A 28 13.444 6.489 -5.563 1.00 1.00 H new ATOM 0 HB2 ARG A 28 12.461 8.540 -6.540 1.00 1.00 H new ATOM 0 HB3 ARG A 28 11.021 8.333 -5.563 1.00 1.00 H new ATOM 0 HG2 ARG A 28 13.496 8.339 -3.965 1.00 1.00 H new ATOM 0 HG3 ARG A 28 13.269 9.818 -4.877 1.00 1.00 H new ATOM 0 HD2 ARG A 28 10.989 10.064 -3.937 1.00 1.00 H new ATOM 0 HD3 ARG A 28 11.180 8.564 -3.052 1.00 1.00 H new ATOM 0 HE ARG A 28 13.312 10.437 -2.432 1.00 1.00 H new ATOM 0 HH11 ARG A 28 9.941 9.609 -1.771 1.00 1.00 H new ATOM 0 HH12 ARG A 28 9.948 10.373 -0.178 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.309 11.411 -0.388 1.00 1.00 H new ATOM 0 HH22 ARG A 28 11.845 11.388 0.600 1.00 1.00 H new ATOM 453 N SER A 29 10.586 6.340 -3.893 1.00 1.00 N ATOM 454 CA SER A 29 9.979 5.862 -2.660 1.00 1.00 C ATOM 455 C SER A 29 9.850 4.342 -2.676 1.00 1.00 C ATOM 456 O SER A 29 9.734 3.730 -3.738 1.00 1.00 O ATOM 457 CB SER A 29 8.604 6.503 -2.458 1.00 1.00 C ATOM 458 OG SER A 29 7.968 6.749 -3.699 1.00 1.00 O ATOM 0 H SER A 29 9.953 6.858 -4.502 1.00 1.00 H new ATOM 0 HA SER A 29 10.626 6.147 -1.830 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.980 5.848 -1.850 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.713 7.439 -1.910 1.00 1.00 H new ATOM 0 HG SER A 29 7.091 7.157 -3.542 1.00 1.00 H new ATOM 464 N PHE A 30 9.869 3.740 -1.492 1.00 1.00 N ATOM 465 CA PHE A 30 9.755 2.295 -1.362 1.00 1.00 C ATOM 466 C PHE A 30 8.397 1.808 -1.885 1.00 1.00 C ATOM 467 O PHE A 30 7.851 2.381 -2.827 1.00 1.00 O ATOM 468 CB PHE A 30 9.949 1.905 0.105 1.00 1.00 C ATOM 469 CG PHE A 30 10.708 0.630 0.292 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.834 0.344 -0.457 1.00 1.00 C ATOM 471 CD2 PHE A 30 10.292 -0.288 1.237 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.531 -0.833 -0.276 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.985 -1.471 1.430 1.00 1.00 C ATOM 474 CZ PHE A 30 12.106 -1.740 0.669 1.00 1.00 C ATOM 0 H PHE A 30 9.963 4.235 -0.605 1.00 1.00 H new ATOM 0 HA PHE A 30 10.528 1.817 -1.963 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.475 2.709 0.619 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.972 1.809 0.579 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.174 1.054 -1.196 1.00 1.00 H new ATOM 0 HD2 PHE A 30 9.415 -0.080 1.833 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.406 -1.042 -0.873 1.00 1.00 H new ATOM 0 HE2 PHE A 30 10.651 -2.180 2.172 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.649 -2.662 0.815 1.00 1.00 H new ATOM 484 N GLU A 31 7.860 0.750 -1.278 1.00 1.00 N ATOM 485 CA GLU A 31 6.573 0.206 -1.697 1.00 1.00 C ATOM 486 C GLU A 31 5.432 0.870 -0.935 1.00 1.00 C ATOM 487 O GLU A 31 5.658 1.600 0.028 1.00 1.00 O ATOM 488 CB GLU A 31 6.534 -1.301 -1.474 1.00 1.00 C ATOM 489 CG GLU A 31 7.819 -2.011 -1.872 1.00 1.00 C ATOM 490 CD GLU A 31 7.638 -3.510 -2.001 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.581 -3.940 -2.512 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.551 -4.256 -1.588 1.00 1.00 O ATOM 0 H GLU A 31 8.295 0.256 -0.499 1.00 1.00 H new ATOM 0 HA GLU A 31 6.450 0.411 -2.760 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.331 -1.499 -0.421 1.00 1.00 H new ATOM 0 HB3 GLU A 31 5.705 -1.722 -2.043 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.174 -1.608 -2.821 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.590 -1.804 -1.129 1.00 1.00 H new ATOM 499 N VAL A 32 4.204 0.618 -1.379 1.00 1.00 N ATOM 500 CA VAL A 32 3.028 1.194 -0.740 1.00 1.00 C ATOM 501 C VAL A 32 1.775 0.396 -1.085 1.00 1.00 C ATOM 502 O VAL A 32 1.596 -0.036 -2.223 1.00 1.00 O ATOM 503 CB VAL A 32 2.820 2.664 -1.160 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.351 3.604 -0.091 1.00 1.00 C ATOM 505 CG2 VAL A 32 3.477 2.950 -2.505 1.00 1.00 C ATOM 0 H VAL A 32 3.999 0.019 -2.179 1.00 1.00 H new ATOM 0 HA VAL A 32 3.199 1.155 0.336 1.00 1.00 H new ATOM 0 HB VAL A 32 1.749 2.835 -1.269 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.196 4.636 -0.405 1.00 1.00 H new ATOM 0 HG12 VAL A 32 2.822 3.426 0.845 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.416 3.425 0.054 1.00 1.00 H new ATOM 0 HG21 VAL A 32 3.314 3.993 -2.775 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.547 2.756 -2.436 1.00 1.00 H new ATOM 0 HG23 VAL A 32 3.040 2.305 -3.268 1.00 1.00 H new ATOM 515 N CYS A 33 0.905 0.211 -0.094 1.00 1.00 N ATOM 516 CA CYS A 33 -0.323 -0.524 -0.291 1.00 1.00 C ATOM 517 C CYS A 33 -1.294 0.257 -1.169 1.00 1.00 C ATOM 518 O CYS A 33 -1.415 1.475 -1.040 1.00 1.00 O ATOM 519 CB CYS A 33 -0.976 -0.833 1.050 1.00 1.00 C ATOM 520 SG CYS A 33 -0.224 -2.223 1.952 1.00 1.00 S ATOM 0 H CYS A 33 1.037 0.565 0.853 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.077 -1.459 -0.795 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.930 0.058 1.676 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.031 -1.052 0.884 1.00 1.00 H new ATOM 525 N VAL A 34 -1.986 -0.441 -2.057 1.00 1.00 N ATOM 526 CA VAL A 34 -2.947 0.196 -2.948 1.00 1.00 C ATOM 527 C VAL A 34 -4.165 -0.701 -3.176 1.00 1.00 C ATOM 528 O VAL A 34 -4.025 -1.913 -3.346 1.00 1.00 O ATOM 529 CB VAL A 34 -2.305 0.547 -4.309 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.745 -0.698 -4.981 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.308 1.242 -5.217 1.00 1.00 C ATOM 0 H VAL A 34 -1.901 -1.450 -2.181 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.270 1.118 -2.464 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.479 1.234 -4.125 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.298 -0.426 -5.937 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.986 -1.147 -4.341 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.549 -1.415 -5.147 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.833 1.479 -6.169 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.159 0.584 -5.390 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.651 2.162 -4.743 1.00 1.00 H new ATOM 541 N PRO A 35 -5.374 -0.118 -3.175 1.00 1.00 N ATOM 542 CA PRO A 35 -6.619 -0.865 -3.377 1.00 1.00 C ATOM 543 C PRO A 35 -6.647 -1.617 -4.704 1.00 1.00 C ATOM 544 O PRO A 35 -6.200 -1.102 -5.730 1.00 1.00 O ATOM 545 CB PRO A 35 -7.692 0.230 -3.360 1.00 1.00 C ATOM 546 CG PRO A 35 -6.955 1.476 -3.665 1.00 1.00 C ATOM 547 CD PRO A 35 -5.645 1.307 -2.977 1.00 1.00 C ATOM 0 HA PRO A 35 -6.757 -1.635 -2.618 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.468 0.037 -4.100 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.185 0.288 -2.389 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.826 1.609 -4.739 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.487 2.353 -3.297 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.870 1.934 -3.417 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.703 1.567 -1.920 1.00 1.00 H new ATOM 555 N LYS A 36 -7.179 -2.834 -4.674 1.00 1.00 N ATOM 556 CA LYS A 36 -7.273 -3.663 -5.871 1.00 1.00 C ATOM 557 C LYS A 36 -7.921 -2.895 -7.017 1.00 1.00 C ATOM 558 O LYS A 36 -7.513 -3.018 -8.174 1.00 1.00 O ATOM 559 CB LYS A 36 -8.058 -4.943 -5.559 1.00 1.00 C ATOM 560 CG LYS A 36 -9.573 -4.775 -5.501 1.00 1.00 C ATOM 561 CD LYS A 36 -10.043 -4.403 -4.101 1.00 1.00 C ATOM 562 CE LYS A 36 -11.125 -3.337 -4.140 1.00 1.00 C ATOM 563 NZ LYS A 36 -11.147 -2.523 -2.893 1.00 1.00 N ATOM 0 H LYS A 36 -7.553 -3.270 -3.831 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.266 -3.937 -6.185 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.820 -5.690 -6.316 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.715 -5.337 -4.602 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.881 -4.003 -6.206 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -10.055 -5.702 -5.813 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -10.424 -5.291 -3.596 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -9.197 -4.042 -3.516 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -10.961 -2.684 -4.997 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -12.096 -3.811 -4.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.899 -1.807 -2.959 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -11.329 -3.142 -2.077 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.229 -2.050 -2.771 1.00 1.00 H new ATOM 577 N THR A 37 -8.931 -2.102 -6.685 1.00 1.00 N ATOM 578 CA THR A 37 -9.642 -1.307 -7.680 1.00 1.00 C ATOM 579 C THR A 37 -8.719 -0.255 -8.291 1.00 1.00 C ATOM 580 O THR A 37 -7.850 0.286 -7.609 1.00 1.00 O ATOM 581 CB THR A 37 -10.861 -0.632 -7.050 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.594 0.091 -8.026 1.00 1.00 O ATOM 583 CG2 THR A 37 -10.507 0.330 -5.937 1.00 1.00 C ATOM 0 H THR A 37 -9.278 -1.991 -5.732 1.00 1.00 H new ATOM 0 HA THR A 37 -9.979 -1.975 -8.473 1.00 1.00 H new ATOM 0 HB THR A 37 -11.454 -1.444 -6.630 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.371 0.514 -7.604 1.00 1.00 H new ATOM 0 HG21 THR A 37 -11.418 0.773 -5.535 1.00 1.00 H new ATOM 0 HG22 THR A 37 -9.984 -0.206 -5.145 1.00 1.00 H new ATOM 0 HG23 THR A 37 -9.863 1.118 -6.328 1.00 1.00 H new ATOM 591 N PRO A 38 -8.896 0.054 -9.590 1.00 1.00 N ATOM 592 CA PRO A 38 -8.076 1.045 -10.284 1.00 1.00 C ATOM 593 C PRO A 38 -8.455 2.470 -9.903 1.00 1.00 C ATOM 594 O PRO A 38 -7.695 3.162 -9.227 1.00 1.00 O ATOM 595 CB PRO A 38 -8.365 0.791 -11.773 1.00 1.00 C ATOM 596 CG PRO A 38 -9.216 -0.437 -11.822 1.00 1.00 C ATOM 597 CD PRO A 38 -9.893 -0.526 -10.488 1.00 1.00 C ATOM 0 HA PRO A 38 -7.021 0.947 -10.027 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -8.880 1.641 -12.221 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -7.440 0.648 -12.331 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -9.948 -0.372 -12.627 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -8.611 -1.323 -12.012 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -10.829 0.032 -10.470 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -10.130 -1.556 -10.221 1.00 1.00 H new ATOM 605 N LYS A 39 -9.630 2.903 -10.347 1.00 1.00 N ATOM 606 CA LYS A 39 -10.111 4.245 -10.058 1.00 1.00 C ATOM 607 C LYS A 39 -10.403 4.412 -8.571 1.00 1.00 C ATOM 608 O LYS A 39 -11.083 3.584 -7.964 1.00 1.00 O ATOM 609 CB LYS A 39 -11.371 4.541 -10.876 1.00 1.00 C ATOM 610 CG LYS A 39 -11.687 6.022 -10.996 1.00 1.00 C ATOM 611 CD LYS A 39 -13.122 6.249 -11.444 1.00 1.00 C ATOM 612 CE LYS A 39 -13.224 6.346 -12.959 1.00 1.00 C ATOM 613 NZ LYS A 39 -12.252 7.324 -13.520 1.00 1.00 N ATOM 0 H LYS A 39 -10.267 2.340 -10.910 1.00 1.00 H new ATOM 0 HA LYS A 39 -9.330 4.953 -10.335 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -11.252 4.122 -11.875 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -12.219 4.034 -10.417 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -11.523 6.510 -10.035 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -11.004 6.485 -11.709 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -13.749 5.432 -11.088 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -13.505 7.165 -10.993 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -13.046 5.364 -13.398 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -14.236 6.640 -13.236 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -12.588 7.654 -14.447 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -12.164 8.135 -12.875 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -11.324 6.867 -13.631 1.00 1.00 H new ATOM 627 N THR A 40 -9.886 5.489 -7.988 1.00 1.00 N ATOM 628 CA THR A 40 -10.091 5.766 -6.569 1.00 1.00 C ATOM 629 C THR A 40 -10.026 7.266 -6.295 1.00 1.00 C ATOM 630 O THR A 40 -9.743 7.641 -5.138 1.00 1.00 O ATOM 631 CB THR A 40 -9.044 5.037 -5.726 1.00 1.00 C ATOM 632 OG1 THR A 40 -8.898 3.697 -6.163 1.00 1.00 O ATOM 633 CG2 THR A 40 -9.379 5.006 -4.251 1.00 1.00 C ATOM 634 OXT THR A 40 -10.259 8.051 -7.238 1.00 1.00 O ATOM 0 H THR A 40 -9.322 6.185 -8.476 1.00 1.00 H new ATOM 0 HA THR A 40 -11.082 5.405 -6.294 1.00 1.00 H new ATOM 0 HB THR A 40 -8.120 5.600 -5.859 1.00 1.00 H new ATOM 0 HG1 THR A 40 -8.223 3.246 -5.614 1.00 1.00 H new ATOM 0 HG21 THR A 40 -8.596 4.474 -3.711 1.00 1.00 H new ATOM 0 HG22 THR A 40 -9.452 6.026 -3.873 1.00 1.00 H new ATOM 0 HG23 THR A 40 -10.331 4.496 -4.105 1.00 1.00 H new TER 642 THR A 40