USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -142:sc= 0.586 (180deg=0.0329) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0589 K(o=0.059,f=-2.3) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.503 0.525 -1.341 1.00 0.00 N ATOM 2 CA SER A 1 2.902 1.825 -1.690 1.00 0.00 C ATOM 3 C SER A 1 2.334 1.885 -3.114 1.00 0.00 C ATOM 4 O SER A 1 3.082 1.777 -4.090 1.00 0.00 O ATOM 5 CB SER A 1 3.927 2.956 -1.533 1.00 0.00 C ATOM 6 OG SER A 1 4.365 3.044 -0.189 1.00 0.00 O ATOM 0 H1 SER A 1 3.283 0.296 -0.351 1.00 0.00 H new ATOM 0 H3 SER A 1 4.534 0.575 -1.464 1.00 0.00 H new ATOM 0 HA SER A 1 2.071 1.950 -0.996 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.779 2.776 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.483 3.903 -1.840 1.00 0.00 H new ATOM 0 HG SER A 1 5.019 3.769 -0.105 1.00 0.00 H new ATOM 12 N GLY A 2 1.019 2.107 -3.243 1.00 0.00 N ATOM 13 CA GLY A 2 0.364 2.439 -4.520 1.00 0.00 C ATOM 14 C GLY A 2 0.221 3.957 -4.730 1.00 0.00 C ATOM 15 O GLY A 2 -0.001 4.413 -5.854 1.00 0.00 O ATOM 0 H GLY A 2 0.371 2.061 -2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.940 2.014 -5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.623 1.976 -4.550 1.00 0.00 H new ATOM 19 N SER A 3 0.400 4.742 -3.662 1.00 0.00 N ATOM 20 CA SER A 3 0.537 6.202 -3.644 1.00 0.00 C ATOM 21 C SER A 3 1.612 6.589 -2.623 1.00 0.00 C ATOM 22 O SER A 3 1.413 6.459 -1.413 1.00 0.00 O ATOM 23 CB SER A 3 -0.804 6.870 -3.318 1.00 0.00 C ATOM 24 OG SER A 3 -0.668 8.280 -3.381 1.00 0.00 O ATOM 0 H SER A 3 0.457 4.347 -2.723 1.00 0.00 H new ATOM 0 HA SER A 3 0.840 6.552 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.567 6.538 -4.022 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.137 6.572 -2.324 1.00 0.00 H new ATOM 0 HG SER A 3 -1.528 8.701 -3.173 1.00 0.00 H new ATOM 30 N ASP A 4 2.789 7.004 -3.101 1.00 0.00 N ATOM 31 CA ASP A 4 3.980 7.284 -2.276 1.00 0.00 C ATOM 32 C ASP A 4 3.783 8.418 -1.245 1.00 0.00 C ATOM 33 O ASP A 4 4.460 8.449 -0.213 1.00 0.00 O ATOM 34 CB ASP A 4 5.154 7.598 -3.216 1.00 0.00 C ATOM 35 CG ASP A 4 6.491 7.735 -2.467 1.00 0.00 C ATOM 36 OD1 ASP A 4 7.002 6.713 -1.948 1.00 0.00 O ATOM 37 OD2 ASP A 4 7.051 8.856 -2.424 1.00 0.00 O ATOM 0 H ASP A 4 2.949 7.160 -4.096 1.00 0.00 H new ATOM 0 HA ASP A 4 4.182 6.395 -1.678 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.239 6.808 -3.962 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.947 8.523 -3.754 1.00 0.00 H new ATOM 42 N GLY A 5 2.827 9.325 -1.485 1.00 0.00 N ATOM 43 CA GLY A 5 2.438 10.403 -0.568 1.00 0.00 C ATOM 44 C GLY A 5 1.395 10.010 0.492 1.00 0.00 C ATOM 45 O GLY A 5 1.049 10.838 1.340 1.00 0.00 O ATOM 0 H GLY A 5 2.286 9.328 -2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.331 10.767 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.044 11.233 -1.154 1.00 0.00 H new ATOM 49 N GLY A 6 0.878 8.775 0.454 1.00 0.00 N ATOM 50 CA GLY A 6 -0.158 8.255 1.357 1.00 0.00 C ATOM 51 C GLY A 6 0.370 7.327 2.461 1.00 0.00 C ATOM 52 O GLY A 6 1.560 7.002 2.526 1.00 0.00 O ATOM 0 H GLY A 6 1.181 8.084 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.673 9.096 1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.898 7.714 0.768 1.00 0.00 H new ATOM 56 N VAL A 7 -0.535 6.887 3.340 1.00 0.00 N ATOM 57 CA VAL A 7 -0.254 5.988 4.477 1.00 0.00 C ATOM 58 C VAL A 7 -0.053 4.539 4.009 1.00 0.00 C ATOM 59 O VAL A 7 -1.014 3.774 3.881 1.00 0.00 O ATOM 60 CB VAL A 7 -1.360 6.080 5.555 1.00 0.00 C ATOM 61 CG1 VAL A 7 -1.021 5.235 6.793 1.00 0.00 C ATOM 62 CG2 VAL A 7 -1.552 7.527 6.040 1.00 0.00 C ATOM 0 H VAL A 7 -1.518 7.152 3.283 1.00 0.00 H new ATOM 0 HA VAL A 7 0.679 6.319 4.933 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.268 5.709 5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.822 5.326 7.526 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.913 4.190 6.502 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.087 5.588 7.230 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.336 7.556 6.797 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.620 7.894 6.469 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.837 8.158 5.198 1.00 0.00 H new ATOM 72 N CYS A 8 1.197 4.147 3.756 1.00 0.00 N ATOM 73 CA CYS A 8 1.601 2.757 3.521 1.00 0.00 C ATOM 74 C CYS A 8 2.888 2.405 4.308 1.00 0.00 C ATOM 75 O CYS A 8 3.979 2.827 3.912 1.00 0.00 O ATOM 76 CB CYS A 8 1.741 2.458 2.022 1.00 0.00 C ATOM 77 SG CYS A 8 2.154 0.720 1.726 1.00 0.00 S ATOM 0 H CYS A 8 1.977 4.803 3.707 1.00 0.00 H new ATOM 0 HA CYS A 8 0.808 2.112 3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.809 2.703 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.515 3.095 1.594 1.00 0.00 H new ATOM 82 N PRO A 9 2.788 1.653 5.425 1.00 0.00 N ATOM 83 CA PRO A 9 3.928 1.222 6.249 1.00 0.00 C ATOM 84 C PRO A 9 5.036 0.400 5.553 1.00 0.00 C ATOM 85 O PRO A 9 6.138 0.319 6.102 1.00 0.00 O ATOM 86 CB PRO A 9 3.311 0.399 7.388 1.00 0.00 C ATOM 87 CG PRO A 9 1.911 0.979 7.538 1.00 0.00 C ATOM 88 CD PRO A 9 1.541 1.302 6.094 1.00 0.00 C ATOM 0 HA PRO A 9 4.461 2.120 6.560 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.280 -0.663 7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.885 0.497 8.309 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.220 0.265 7.986 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.904 1.868 8.169 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.068 0.446 5.612 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.829 2.126 6.049 1.00 0.00 H new ATOM 96 N LYS A 10 4.773 -0.203 4.380 1.00 0.00 N ATOM 97 CA LYS A 10 5.675 -1.088 3.604 1.00 0.00 C ATOM 98 C LYS A 10 6.361 -2.173 4.459 1.00 0.00 C ATOM 99 O LYS A 10 7.545 -2.082 4.791 1.00 0.00 O ATOM 100 CB LYS A 10 6.693 -0.245 2.804 1.00 0.00 C ATOM 101 CG LYS A 10 6.050 0.533 1.645 1.00 0.00 C ATOM 102 CD LYS A 10 7.077 1.390 0.891 1.00 0.00 C ATOM 103 CE LYS A 10 7.443 2.647 1.691 1.00 0.00 C ATOM 104 NZ LYS A 10 8.373 3.525 0.933 1.00 0.00 N ATOM 0 H LYS A 10 3.873 -0.082 3.916 1.00 0.00 H new ATOM 0 HA LYS A 10 5.052 -1.640 2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.184 0.457 3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.468 -0.901 2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.583 -0.167 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.258 1.173 2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.975 0.803 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.672 1.678 -0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.536 3.201 1.935 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.904 2.357 2.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.599 4.365 1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.248 3.004 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.923 3.821 0.043 1.00 0.00 H new ATOM 118 N ILE A 11 5.602 -3.221 4.791 1.00 0.00 N ATOM 119 CA ILE A 11 6.014 -4.360 5.639 1.00 0.00 C ATOM 120 C ILE A 11 5.849 -5.713 4.925 1.00 0.00 C ATOM 121 O ILE A 11 5.206 -5.806 3.878 1.00 0.00 O ATOM 122 CB ILE A 11 5.291 -4.336 7.012 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.799 -4.754 7.005 1.00 0.00 C ATOM 124 CG2 ILE A 11 5.486 -2.989 7.728 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.843 -3.972 6.093 1.00 0.00 C ATOM 0 H ILE A 11 4.639 -3.309 4.465 1.00 0.00 H new ATOM 0 HA ILE A 11 7.081 -4.243 5.830 1.00 0.00 H new ATOM 0 HB ILE A 11 5.786 -5.125 7.578 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.747 -5.806 6.723 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.425 -4.679 8.026 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.966 -3.008 8.686 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.549 -2.816 7.895 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.081 -2.187 7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.835 -4.375 6.192 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.844 -2.921 6.381 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.171 -4.065 5.058 1.00 0.00 H new ATOM 137 N LEU A 12 6.394 -6.787 5.511 1.00 0.00 N ATOM 138 CA LEU A 12 6.386 -8.170 4.991 1.00 0.00 C ATOM 139 C LEU A 12 5.010 -8.881 5.068 1.00 0.00 C ATOM 140 O LEU A 12 4.937 -10.111 5.121 1.00 0.00 O ATOM 141 CB LEU A 12 7.489 -8.988 5.698 1.00 0.00 C ATOM 142 CG LEU A 12 8.925 -8.443 5.541 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.894 -9.318 6.338 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.389 -8.425 4.085 1.00 0.00 C ATOM 0 H LEU A 12 6.878 -6.716 6.406 1.00 0.00 H new ATOM 0 HA LEU A 12 6.594 -8.105 3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.253 -9.040 6.761 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.462 -10.008 5.315 1.00 0.00 H new ATOM 0 HG LEU A 12 8.917 -7.418 5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.908 -8.933 6.227 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.614 -9.304 7.391 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.852 -10.341 5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.405 -8.033 4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.370 -9.439 3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.724 -7.791 3.499 1.00 0.00 H new ATOM 156 N LYS A 13 3.903 -8.130 5.066 1.00 0.00 N ATOM 157 CA LYS A 13 2.535 -8.648 4.941 1.00 0.00 C ATOM 158 C LYS A 13 2.294 -9.188 3.522 1.00 0.00 C ATOM 159 O LYS A 13 2.091 -8.414 2.585 1.00 0.00 O ATOM 160 CB LYS A 13 1.528 -7.553 5.340 1.00 0.00 C ATOM 161 CG LYS A 13 0.087 -8.091 5.352 1.00 0.00 C ATOM 162 CD LYS A 13 -0.939 -7.075 5.870 1.00 0.00 C ATOM 163 CE LYS A 13 -0.760 -6.776 7.365 1.00 0.00 C ATOM 164 NZ LYS A 13 -1.865 -5.929 7.889 1.00 0.00 N ATOM 0 H LYS A 13 3.935 -7.114 5.154 1.00 0.00 H new ATOM 0 HA LYS A 13 2.392 -9.487 5.622 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.781 -7.166 6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.600 -6.719 4.642 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.189 -8.392 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.046 -8.986 5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.848 -6.149 5.303 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.945 -7.457 5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.722 -7.712 7.922 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.193 -6.272 7.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.712 -5.746 8.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.885 -5.026 7.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.772 -6.422 7.759 1.00 0.00 H new ATOM 178 N LYS A 14 2.345 -10.512 3.354 1.00 0.00 N ATOM 179 CA LYS A 14 1.926 -11.206 2.130 1.00 0.00 C ATOM 180 C LYS A 14 0.423 -11.020 1.901 1.00 0.00 C ATOM 181 O LYS A 14 -0.362 -10.966 2.851 1.00 0.00 O ATOM 182 CB LYS A 14 2.332 -12.691 2.167 1.00 0.00 C ATOM 183 CG LYS A 14 1.670 -13.516 3.284 1.00 0.00 C ATOM 184 CD LYS A 14 2.188 -14.960 3.276 1.00 0.00 C ATOM 185 CE LYS A 14 1.516 -15.766 4.392 1.00 0.00 C ATOM 186 NZ LYS A 14 1.998 -17.172 4.418 1.00 0.00 N ATOM 0 H LYS A 14 2.685 -11.145 4.078 1.00 0.00 H new ATOM 0 HA LYS A 14 2.445 -10.762 1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.086 -13.144 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.414 -12.754 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.875 -13.057 4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.588 -13.512 3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.985 -15.422 2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.269 -14.967 3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.717 -15.294 5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.435 -15.754 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.522 -17.688 5.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.784 -17.629 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.026 -17.184 4.578 1.00 0.00 H new ATOM 200 N CYS A 15 0.030 -10.925 0.639 1.00 0.00 N ATOM 201 CA CYS A 15 -1.355 -10.671 0.217 1.00 0.00 C ATOM 202 C CYS A 15 -1.744 -11.382 -1.089 1.00 0.00 C ATOM 203 O CYS A 15 -0.896 -11.907 -1.815 1.00 0.00 O ATOM 204 CB CYS A 15 -1.533 -9.153 0.078 1.00 0.00 C ATOM 205 SG CYS A 15 -0.348 -8.367 -1.050 1.00 0.00 S ATOM 0 H CYS A 15 0.675 -11.024 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.021 -11.082 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.544 -8.947 -0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.439 -8.695 1.063 1.00 0.00 H new ATOM 210 N ARG A 16 -3.044 -11.360 -1.405 1.00 0.00 N ATOM 211 CA ARG A 16 -3.667 -11.766 -2.682 1.00 0.00 C ATOM 212 C ARG A 16 -4.492 -10.630 -3.304 1.00 0.00 C ATOM 213 O ARG A 16 -4.678 -10.616 -4.523 1.00 0.00 O ATOM 214 CB ARG A 16 -4.581 -12.993 -2.470 1.00 0.00 C ATOM 215 CG ARG A 16 -3.929 -14.286 -1.942 1.00 0.00 C ATOM 216 CD ARG A 16 -2.989 -14.985 -2.936 1.00 0.00 C ATOM 217 NE ARG A 16 -1.676 -14.326 -2.991 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.576 -14.707 -3.605 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.515 -15.785 -4.336 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.496 -13.984 -3.477 1.00 0.00 N ATOM 0 H ARG A 16 -3.741 -11.037 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.856 -12.018 -3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.371 -12.707 -1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.061 -13.223 -3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.368 -14.050 -1.037 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.717 -14.983 -1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.862 -16.028 -2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.440 -14.983 -3.928 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.608 -13.446 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.342 -16.371 -4.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.360 -16.042 -4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.475 -13.138 -2.908 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.358 -14.263 -3.945 1.00 0.00 H new ATOM 234 N ARG A 17 -4.987 -9.685 -2.493 1.00 0.00 N ATOM 235 CA ARG A 17 -5.854 -8.551 -2.881 1.00 0.00 C ATOM 236 C ARG A 17 -5.323 -7.240 -2.309 1.00 0.00 C ATOM 237 O ARG A 17 -4.611 -7.239 -1.313 1.00 0.00 O ATOM 238 CB ARG A 17 -7.288 -8.764 -2.352 1.00 0.00 C ATOM 239 CG ARG A 17 -7.953 -10.133 -2.577 1.00 0.00 C ATOM 240 CD ARG A 17 -8.025 -10.638 -4.027 1.00 0.00 C ATOM 241 NE ARG A 17 -8.517 -9.618 -4.976 1.00 0.00 N ATOM 242 CZ ARG A 17 -7.888 -9.111 -6.023 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.654 -9.408 -6.324 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.499 -8.264 -6.800 1.00 0.00 N ATOM 0 H ARG A 17 -4.786 -9.686 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.859 -8.501 -3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.279 -8.571 -1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.926 -8.006 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.415 -10.874 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.968 -10.087 -2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.034 -10.967 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.679 -11.509 -4.069 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.457 -9.261 -4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.129 -10.059 -5.740 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.214 -8.989 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.462 -7.992 -6.601 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.015 -7.872 -7.608 1.00 0.00 H new ATOM 258 N ASP A 18 -5.736 -6.104 -2.869 1.00 0.00 N ATOM 259 CA ASP A 18 -5.389 -4.786 -2.313 1.00 0.00 C ATOM 260 C ASP A 18 -6.050 -4.531 -0.942 1.00 0.00 C ATOM 261 O ASP A 18 -5.514 -3.789 -0.116 1.00 0.00 O ATOM 262 CB ASP A 18 -5.774 -3.678 -3.303 1.00 0.00 C ATOM 263 CG ASP A 18 -5.093 -3.855 -4.668 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.850 -4.006 -4.699 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.801 -3.848 -5.704 1.00 0.00 O ATOM 0 H ASP A 18 -6.313 -6.064 -3.709 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.311 -4.776 -2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.856 -3.673 -3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.500 -2.709 -2.885 1.00 0.00 H new ATOM 270 N SER A 19 -7.182 -5.188 -0.672 1.00 0.00 N ATOM 271 CA SER A 19 -7.918 -5.149 0.601 1.00 0.00 C ATOM 272 C SER A 19 -7.208 -5.876 1.756 1.00 0.00 C ATOM 273 O SER A 19 -7.531 -5.636 2.921 1.00 0.00 O ATOM 274 CB SER A 19 -9.326 -5.729 0.405 1.00 0.00 C ATOM 275 OG SER A 19 -9.266 -7.039 -0.140 1.00 0.00 O ATOM 0 H SER A 19 -7.632 -5.788 -1.363 1.00 0.00 H new ATOM 0 HA SER A 19 -7.972 -4.100 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.850 -5.753 1.361 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.901 -5.082 -0.257 1.00 0.00 H new ATOM 0 HG SER A 19 -10.175 -7.388 -0.254 1.00 0.00 H new ATOM 281 N ASP A 20 -6.209 -6.717 1.466 1.00 0.00 N ATOM 282 CA ASP A 20 -5.309 -7.300 2.476 1.00 0.00 C ATOM 283 C ASP A 20 -4.368 -6.258 3.116 1.00 0.00 C ATOM 284 O ASP A 20 -3.829 -6.502 4.200 1.00 0.00 O ATOM 285 CB ASP A 20 -4.441 -8.378 1.810 1.00 0.00 C ATOM 286 CG ASP A 20 -5.206 -9.649 1.415 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.051 -10.136 2.205 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.904 -10.199 0.331 1.00 0.00 O ATOM 0 H ASP A 20 -5.998 -7.017 0.514 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.940 -7.713 3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.977 -7.955 0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.634 -8.650 2.491 1.00 0.00 H new ATOM 293 N CYS A 21 -4.167 -5.103 2.472 1.00 0.00 N ATOM 294 CA CYS A 21 -3.128 -4.132 2.818 1.00 0.00 C ATOM 295 C CYS A 21 -3.650 -2.826 3.476 1.00 0.00 C ATOM 296 O CYS A 21 -4.829 -2.485 3.323 1.00 0.00 O ATOM 297 CB CYS A 21 -2.339 -3.833 1.536 1.00 0.00 C ATOM 298 SG CYS A 21 -1.615 -5.286 0.729 1.00 0.00 S ATOM 0 H CYS A 21 -4.737 -4.812 1.677 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.496 -4.575 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.000 -3.334 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.539 -3.132 1.774 1.00 0.00 H new ATOM 303 N PRO A 22 -2.781 -2.073 4.192 1.00 0.00 N ATOM 304 CA PRO A 22 -3.090 -0.745 4.749 1.00 0.00 C ATOM 305 C PRO A 22 -3.537 0.319 3.724 1.00 0.00 C ATOM 306 O PRO A 22 -3.358 0.156 2.517 1.00 0.00 O ATOM 307 CB PRO A 22 -1.809 -0.289 5.466 1.00 0.00 C ATOM 308 CG PRO A 22 -1.115 -1.600 5.827 1.00 0.00 C ATOM 309 CD PRO A 22 -1.465 -2.506 4.653 1.00 0.00 C ATOM 0 HA PRO A 22 -3.953 -0.842 5.408 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.186 0.330 4.820 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.035 0.303 6.353 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.038 -1.471 5.931 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.480 -2.004 6.771 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.724 -2.419 3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.483 -3.552 4.959 1.00 0.00 H new ATOM 317 N GLY A 23 -4.073 1.435 4.235 1.00 0.00 N ATOM 318 CA GLY A 23 -4.717 2.562 3.535 1.00 0.00 C ATOM 319 C GLY A 23 -4.294 2.833 2.084 1.00 0.00 C ATOM 320 O GLY A 23 -5.074 2.598 1.157 1.00 0.00 O ATOM 0 H GLY A 23 -4.068 1.589 5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.794 2.392 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.531 3.467 4.114 1.00 0.00 H new ATOM 324 N ALA A 24 -3.083 3.364 1.884 1.00 0.00 N ATOM 325 CA ALA A 24 -2.533 3.740 0.574 1.00 0.00 C ATOM 326 C ALA A 24 -1.626 2.663 -0.056 1.00 0.00 C ATOM 327 O ALA A 24 -1.037 2.884 -1.123 1.00 0.00 O ATOM 328 CB ALA A 24 -1.787 5.069 0.729 1.00 0.00 C ATOM 0 H ALA A 24 -2.438 3.550 2.652 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.367 3.843 -0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.370 5.367 -0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.479 5.836 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.981 4.951 1.453 1.00 0.00 H new ATOM 334 N CYS A 25 -1.476 1.503 0.588 1.00 0.00 N ATOM 335 CA CYS A 25 -0.821 0.355 -0.019 1.00 0.00 C ATOM 336 C CYS A 25 -1.711 -0.304 -1.097 1.00 0.00 C ATOM 337 O CYS A 25 -2.923 -0.093 -1.181 1.00 0.00 O ATOM 338 CB CYS A 25 -0.473 -0.697 1.042 1.00 0.00 C ATOM 339 SG CYS A 25 0.538 -0.247 2.475 1.00 0.00 S ATOM 0 H CYS A 25 -1.805 1.339 1.539 1.00 0.00 H new ATOM 0 HA CYS A 25 0.091 0.723 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.414 -1.095 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.036 -1.515 0.531 1.00 0.00 H new ATOM 344 N ILE A 26 -1.080 -1.178 -1.872 1.00 0.00 N ATOM 345 CA ILE A 26 -1.639 -2.134 -2.833 1.00 0.00 C ATOM 346 C ILE A 26 -0.939 -3.482 -2.634 1.00 0.00 C ATOM 347 O ILE A 26 0.130 -3.547 -2.018 1.00 0.00 O ATOM 348 CB ILE A 26 -1.440 -1.640 -4.286 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.036 -1.277 -4.573 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.392 -0.465 -4.568 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.375 -1.158 -6.059 1.00 0.00 C ATOM 0 H ILE A 26 -0.063 -1.245 -1.844 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.711 -2.235 -2.663 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.688 -2.453 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.268 -0.332 -4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.679 -2.035 -4.125 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.250 -0.119 -5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.423 -0.792 -4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.179 0.350 -3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.428 -0.901 -6.172 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.178 -2.109 -6.554 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.239 -0.379 -6.511 1.00 0.00 H new ATOM 363 N CYS A 27 -1.503 -4.556 -3.179 1.00 0.00 N ATOM 364 CA CYS A 27 -0.814 -5.836 -3.270 1.00 0.00 C ATOM 365 C CYS A 27 0.065 -5.827 -4.528 1.00 0.00 C ATOM 366 O CYS A 27 -0.426 -5.918 -5.658 1.00 0.00 O ATOM 367 CB CYS A 27 -1.831 -6.978 -3.244 1.00 0.00 C ATOM 368 SG CYS A 27 -1.088 -8.596 -2.934 1.00 0.00 S ATOM 0 H CYS A 27 -2.446 -4.562 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.160 -5.996 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.575 -6.775 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.359 -7.006 -4.197 1.00 0.00 H new ATOM 373 N ARG A 28 1.370 -5.613 -4.327 1.00 0.00 N ATOM 374 CA ARG A 28 2.398 -5.463 -5.365 1.00 0.00 C ATOM 375 C ARG A 28 2.575 -6.767 -6.164 1.00 0.00 C ATOM 376 O ARG A 28 2.074 -7.832 -5.795 1.00 0.00 O ATOM 377 CB ARG A 28 3.726 -5.045 -4.694 1.00 0.00 C ATOM 378 CG ARG A 28 3.678 -3.712 -3.922 1.00 0.00 C ATOM 379 CD ARG A 28 3.594 -2.480 -4.832 1.00 0.00 C ATOM 380 NE ARG A 28 4.845 -2.281 -5.596 1.00 0.00 N ATOM 381 CZ ARG A 28 4.988 -1.988 -6.877 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.977 -1.822 -7.682 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.178 -1.858 -7.387 1.00 0.00 N ATOM 0 H ARG A 28 1.759 -5.536 -3.387 1.00 0.00 H new ATOM 0 HA ARG A 28 2.087 -4.693 -6.071 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.032 -5.834 -4.007 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.496 -4.975 -5.462 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.817 -3.719 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.567 -3.632 -3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.759 -2.594 -5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.390 -1.595 -4.229 1.00 0.00 H new ATOM 0 HE ARG A 28 5.710 -2.383 -5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.024 -1.917 -7.331 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.138 -1.597 -8.664 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.002 -1.982 -6.798 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.287 -1.632 -8.376 1.00 0.00 H new ATOM 397 N GLY A 29 3.349 -6.695 -7.245 1.00 0.00 N ATOM 398 CA GLY A 29 3.548 -7.790 -8.208 1.00 0.00 C ATOM 399 C GLY A 29 4.310 -8.999 -7.647 1.00 0.00 C ATOM 400 O GLY A 29 4.224 -10.099 -8.196 1.00 0.00 O ATOM 0 H GLY A 29 3.872 -5.853 -7.487 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.574 -8.124 -8.566 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.089 -7.404 -9.072 1.00 0.00 H new ATOM 404 N ASN A 30 5.024 -8.809 -6.534 1.00 0.00 N ATOM 405 CA ASN A 30 5.698 -9.868 -5.770 1.00 0.00 C ATOM 406 C ASN A 30 4.771 -10.650 -4.805 1.00 0.00 C ATOM 407 O ASN A 30 5.212 -11.638 -4.212 1.00 0.00 O ATOM 408 CB ASN A 30 6.906 -9.260 -5.029 1.00 0.00 C ATOM 409 CG ASN A 30 6.543 -8.424 -3.809 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.443 -7.910 -3.672 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.459 -8.259 -2.885 1.00 0.00 N ATOM 0 H ASN A 30 5.154 -7.884 -6.125 1.00 0.00 H new ATOM 0 HA ASN A 30 6.034 -10.618 -6.486 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.568 -10.067 -4.717 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.468 -8.638 -5.726 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.252 -7.703 -2.055 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.378 -8.687 -2.996 1.00 0.00 H new ATOM 418 N GLY A 31 3.509 -10.234 -4.632 1.00 0.00 N ATOM 419 CA GLY A 31 2.536 -10.874 -3.734 1.00 0.00 C ATOM 420 C GLY A 31 2.546 -10.363 -2.285 1.00 0.00 C ATOM 421 O GLY A 31 2.077 -11.068 -1.391 1.00 0.00 O ATOM 0 H GLY A 31 3.127 -9.426 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.537 -10.730 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.726 -11.947 -3.725 1.00 0.00 H new ATOM 425 N TYR A 32 3.085 -9.168 -2.033 1.00 0.00 N ATOM 426 CA TYR A 32 3.141 -8.512 -0.717 1.00 0.00 C ATOM 427 C TYR A 32 2.649 -7.056 -0.784 1.00 0.00 C ATOM 428 O TYR A 32 2.587 -6.445 -1.853 1.00 0.00 O ATOM 429 CB TYR A 32 4.582 -8.548 -0.190 1.00 0.00 C ATOM 430 CG TYR A 32 5.120 -9.891 0.270 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.530 -10.863 -0.662 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.286 -10.136 1.646 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.074 -12.086 -0.222 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.849 -11.347 2.095 1.00 0.00 C ATOM 435 CZ TYR A 32 6.236 -12.330 1.160 1.00 0.00 C ATOM 436 OH TYR A 32 6.768 -13.506 1.599 1.00 0.00 O ATOM 0 H TYR A 32 3.513 -8.605 -2.768 1.00 0.00 H new ATOM 0 HA TYR A 32 2.480 -9.055 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.238 -8.172 -0.975 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.654 -7.852 0.645 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.427 -10.670 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.979 -9.389 2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.367 -12.837 -0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.984 -11.522 3.152 1.00 0.00 H new ATOM 0 HH TYR A 32 6.807 -13.502 2.578 1.00 0.00 H new ATOM 446 N CYS A 33 2.293 -6.483 0.367 1.00 0.00 N ATOM 447 CA CYS A 33 1.818 -5.104 0.469 1.00 0.00 C ATOM 448 C CYS A 33 2.940 -4.068 0.237 1.00 0.00 C ATOM 449 O CYS A 33 4.051 -4.212 0.750 1.00 0.00 O ATOM 450 CB CYS A 33 1.175 -4.918 1.847 1.00 0.00 C ATOM 451 SG CYS A 33 -0.288 -5.954 2.122 1.00 0.00 S ATOM 0 H CYS A 33 2.327 -6.969 1.263 1.00 0.00 H new ATOM 0 HA CYS A 33 1.086 -4.929 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.915 -5.141 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.895 -3.872 1.968 1.00 0.00 H new ATOM 456 N GLY A 34 2.636 -2.987 -0.489 1.00 0.00 N ATOM 457 CA GLY A 34 3.542 -1.852 -0.711 1.00 0.00 C ATOM 458 C GLY A 34 2.842 -0.632 -1.318 1.00 0.00 C ATOM 459 O GLY A 34 1.695 -0.731 -1.746 1.00 0.00 O ATOM 0 H GLY A 34 1.733 -2.873 -0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.997 -1.567 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.351 -2.165 -1.371 1.00 0.00 H new TER 463 GLY A 34