USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -139:sc= 0.273 (180deg=0.0151) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0.583 (180deg=0.57) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 163:sc= 0.533 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 103:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.248 1.798 -6.053 1.00 0.00 N ATOM 2 CA CYS A 1 6.245 1.998 -4.982 1.00 0.00 C ATOM 3 C CYS A 1 5.010 2.797 -5.469 1.00 0.00 C ATOM 4 O CYS A 1 4.807 3.075 -6.657 1.00 0.00 O ATOM 5 CB CYS A 1 6.929 2.598 -3.749 1.00 0.00 C ATOM 6 SG CYS A 1 7.726 4.166 -4.110 1.00 0.00 S ATOM 0 H1 CYS A 1 7.625 0.830 -5.999 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.800 1.944 -6.980 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.025 2.479 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 1 5.836 1.031 -4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.191 2.741 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.670 1.895 -3.369 1.00 0.00 H new ATOM 13 N ILE A 2 4.159 3.102 -4.477 1.00 0.00 N ATOM 14 CA ILE A 2 2.832 3.730 -4.684 1.00 0.00 C ATOM 15 C ILE A 2 2.716 5.165 -4.024 1.00 0.00 C ATOM 16 O ILE A 2 3.187 5.325 -2.895 1.00 0.00 O ATOM 17 CB ILE A 2 1.710 2.771 -4.184 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.716 1.326 -4.769 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.285 3.350 -4.391 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.934 0.347 -3.888 1.00 0.00 C ATOM 0 H ILE A 2 4.369 2.920 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 2 2.708 3.892 -5.755 1.00 0.00 H new ATOM 0 HB ILE A 2 1.958 2.692 -3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.284 1.338 -5.770 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.745 0.980 -4.870 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.454 2.638 -4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.190 4.287 -3.842 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.117 3.532 -5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.964 -0.647 -4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.382 0.314 -2.895 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.102 0.677 -3.808 1.00 0.00 H new ATOM 32 N PRO A 3 2.025 6.191 -4.627 1.00 0.00 N ATOM 33 CA PRO A 3 1.779 7.522 -3.985 1.00 0.00 C ATOM 34 C PRO A 3 0.843 7.519 -2.721 1.00 0.00 C ATOM 35 O PRO A 3 0.384 6.463 -2.280 1.00 0.00 O ATOM 36 CB PRO A 3 1.174 8.347 -5.149 1.00 0.00 C ATOM 37 CG PRO A 3 1.455 7.583 -6.440 1.00 0.00 C ATOM 38 CD PRO A 3 1.504 6.124 -6.006 1.00 0.00 C ATOM 0 HA PRO A 3 2.700 7.924 -3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.102 8.482 -5.008 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.618 9.342 -5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.674 7.752 -7.181 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.396 7.896 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.517 5.662 -6.040 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.154 5.535 -6.652 1.00 0.00 H new ATOM 46 N LYS A 4 0.551 8.710 -2.146 1.00 0.00 N ATOM 47 CA LYS A 4 -0.343 8.852 -0.958 1.00 0.00 C ATOM 48 C LYS A 4 -1.835 8.746 -1.370 1.00 0.00 C ATOM 49 O LYS A 4 -2.318 9.427 -2.279 1.00 0.00 O ATOM 50 CB LYS A 4 -0.024 10.154 -0.180 1.00 0.00 C ATOM 51 CG LYS A 4 -0.500 10.134 1.286 1.00 0.00 C ATOM 52 CD LYS A 4 0.287 9.422 2.379 1.00 0.00 C ATOM 53 CE LYS A 4 -0.372 9.566 3.768 1.00 0.00 C ATOM 54 NZ LYS A 4 0.553 9.218 4.859 1.00 0.00 N ATOM 0 H LYS A 4 0.923 9.597 -2.485 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.151 8.025 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.052 10.324 -0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.490 10.996 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.602 11.173 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.501 9.702 1.286 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.375 8.365 2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.299 9.826 2.416 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.718 10.591 3.900 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.251 8.924 3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.092 9.393 5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.811 8.213 4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.411 9.801 4.786 1.00 0.00 H new ATOM 68 N TRP A 5 -2.526 7.843 -0.653 1.00 0.00 N ATOM 69 CA TRP A 5 -3.945 7.442 -0.887 1.00 0.00 C ATOM 70 C TRP A 5 -4.175 6.868 -2.322 1.00 0.00 C ATOM 71 O TRP A 5 -4.964 7.374 -3.129 1.00 0.00 O ATOM 72 CB TRP A 5 -4.978 8.556 -0.567 1.00 0.00 C ATOM 73 CG TRP A 5 -4.980 8.969 0.902 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.020 9.854 1.377 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.504 8.341 2.015 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.915 9.831 2.775 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.847 8.875 3.156 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.354 7.212 2.136 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.052 8.287 4.427 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.556 6.666 3.405 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.918 7.197 4.532 1.00 0.00 C ATOM 0 H TRP A 5 -2.107 7.349 0.135 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.123 6.642 -0.169 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.764 9.429 -1.183 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.974 8.209 -0.842 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.421 10.489 0.740 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.300 10.385 3.371 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.833 6.785 1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.548 8.675 5.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.216 5.819 3.519 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.099 6.755 5.501 1.00 0.00 H new ATOM 92 N ASN A 6 -3.420 5.804 -2.619 1.00 0.00 N ATOM 93 CA ASN A 6 -3.410 5.124 -3.926 1.00 0.00 C ATOM 94 C ASN A 6 -3.316 3.620 -3.622 1.00 0.00 C ATOM 95 O ASN A 6 -2.584 3.158 -2.742 1.00 0.00 O ATOM 96 CB ASN A 6 -2.281 5.645 -4.859 1.00 0.00 C ATOM 97 CG ASN A 6 -2.565 6.983 -5.563 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.544 8.050 -4.950 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.812 6.961 -6.863 1.00 0.00 N ATOM 0 H ASN A 6 -2.783 5.380 -1.944 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.318 5.335 -4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.369 5.750 -4.272 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.085 4.889 -5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.987 7.832 -7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.828 6.073 -7.364 1.00 0.00 H new ATOM 106 N ARG A 7 -4.073 2.859 -4.416 1.00 0.00 N ATOM 107 CA ARG A 7 -4.268 1.417 -4.208 1.00 0.00 C ATOM 108 C ARG A 7 -2.998 0.519 -4.161 1.00 0.00 C ATOM 109 O ARG A 7 -2.073 0.675 -4.962 1.00 0.00 O ATOM 110 CB ARG A 7 -5.276 0.948 -5.288 1.00 0.00 C ATOM 111 CG ARG A 7 -5.718 -0.495 -5.037 1.00 0.00 C ATOM 112 CD ARG A 7 -6.774 -1.020 -6.027 1.00 0.00 C ATOM 113 NE ARG A 7 -7.125 -2.441 -5.784 1.00 0.00 N ATOM 114 CZ ARG A 7 -6.430 -3.502 -6.246 1.00 0.00 C ATOM 115 NH1 ARG A 7 -5.279 -3.409 -6.909 1.00 0.00 N ATOM 116 NH2 ARG A 7 -6.922 -4.706 -6.028 1.00 0.00 N ATOM 0 H ARG A 7 -4.572 3.225 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.643 1.290 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.147 1.604 -5.287 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.819 1.026 -6.275 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.843 -1.143 -5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.118 -0.569 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.674 -0.409 -5.951 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.399 -0.911 -7.045 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.956 -2.631 -5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.870 -2.493 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.806 -4.254 -7.230 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.802 -4.814 -5.524 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.422 -5.530 -6.364 1.00 0.00 H new ATOM 130 N CYS A 8 -3.065 -0.458 -3.232 1.00 0.00 N ATOM 131 CA CYS A 8 -2.033 -1.477 -3.009 1.00 0.00 C ATOM 132 C CYS A 8 -2.645 -2.910 -3.043 1.00 0.00 C ATOM 133 O CYS A 8 -3.865 -3.115 -2.971 1.00 0.00 O ATOM 134 CB CYS A 8 -1.373 -1.119 -1.657 1.00 0.00 C ATOM 135 SG CYS A 8 0.013 -2.203 -1.326 1.00 0.00 S ATOM 0 H CYS A 8 -3.862 -0.557 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.280 -1.484 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.035 -0.083 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.106 -1.202 -0.855 1.00 0.00 H new ATOM 140 N GLY A 9 -1.761 -3.912 -3.165 1.00 0.00 N ATOM 141 CA GLY A 9 -2.137 -5.328 -3.101 1.00 0.00 C ATOM 142 C GLY A 9 -0.882 -6.227 -3.054 1.00 0.00 C ATOM 143 O GLY A 9 -0.566 -6.771 -4.110 1.00 0.00 O ATOM 0 H GLY A 9 -0.763 -3.760 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.751 -5.506 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.743 -5.587 -3.969 1.00 0.00 H new ATOM 147 N PRO A 10 -0.156 -6.437 -1.916 1.00 0.00 N ATOM 148 CA PRO A 10 1.119 -7.211 -1.888 1.00 0.00 C ATOM 149 C PRO A 10 1.127 -8.725 -2.146 1.00 0.00 C ATOM 150 O PRO A 10 2.106 -9.243 -2.693 1.00 0.00 O ATOM 151 CB PRO A 10 1.666 -6.955 -0.470 1.00 0.00 C ATOM 152 CG PRO A 10 0.485 -6.456 0.359 1.00 0.00 C ATOM 153 CD PRO A 10 -0.424 -5.754 -0.641 1.00 0.00 C ATOM 0 HA PRO A 10 1.696 -6.860 -2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.083 -7.867 -0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.467 -6.217 -0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.030 -7.281 0.850 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.813 -5.773 1.143 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.472 -5.841 -0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.199 -4.689 -0.705 1.00 0.00 H new ATOM 161 N LYS A 11 0.082 -9.437 -1.718 1.00 0.00 N ATOM 162 CA LYS A 11 -0.081 -10.869 -2.029 1.00 0.00 C ATOM 163 C LYS A 11 -0.228 -11.173 -3.567 1.00 0.00 C ATOM 164 O LYS A 11 -0.017 -12.316 -3.980 1.00 0.00 O ATOM 165 CB LYS A 11 -1.286 -11.375 -1.210 1.00 0.00 C ATOM 166 CG LYS A 11 -1.178 -11.404 0.329 1.00 0.00 C ATOM 167 CD LYS A 11 -0.126 -12.388 0.881 1.00 0.00 C ATOM 168 CE LYS A 11 0.052 -12.244 2.398 1.00 0.00 C ATOM 169 NZ LYS A 11 1.008 -13.230 2.931 1.00 0.00 N ATOM 0 H LYS A 11 -0.671 -9.047 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 11 0.827 -11.404 -1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.145 -10.756 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.511 -12.388 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.939 -10.401 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.152 -11.664 0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.426 -13.409 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.829 -12.214 0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.400 -11.237 2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.912 -12.369 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.102 -13.102 3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.663 -14.191 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.935 -13.095 2.479 1.00 0.00 H new ATOM 183 N MET A 12 -0.567 -10.144 -4.386 1.00 0.00 N ATOM 184 CA MET A 12 -0.630 -10.188 -5.845 1.00 0.00 C ATOM 185 C MET A 12 0.640 -9.504 -6.458 1.00 0.00 C ATOM 186 O MET A 12 1.435 -10.163 -7.133 1.00 0.00 O ATOM 187 CB MET A 12 -1.993 -9.556 -6.237 1.00 0.00 C ATOM 188 CG MET A 12 -2.412 -9.773 -7.693 1.00 0.00 C ATOM 189 SD MET A 12 -1.395 -8.824 -8.850 1.00 0.00 S ATOM 190 CE MET A 12 -2.115 -7.173 -8.723 1.00 0.00 C ATOM 0 H MET A 12 -0.813 -9.226 -4.017 1.00 0.00 H new ATOM 0 HA MET A 12 -0.602 -11.197 -6.255 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.766 -9.965 -5.587 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.949 -8.484 -6.043 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.340 -10.833 -7.935 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.457 -9.489 -7.814 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.581 -6.491 -9.385 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.165 -7.211 -9.012 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.034 -6.819 -7.695 1.00 0.00 H new ATOM 200 N ASP A 13 0.805 -8.190 -6.210 1.00 0.00 N ATOM 201 CA ASP A 13 1.882 -7.327 -6.771 1.00 0.00 C ATOM 202 C ASP A 13 3.295 -7.392 -6.162 1.00 0.00 C ATOM 203 O ASP A 13 4.316 -7.417 -6.855 1.00 0.00 O ATOM 204 CB ASP A 13 1.300 -5.888 -6.832 1.00 0.00 C ATOM 205 CG ASP A 13 1.979 -4.893 -7.785 1.00 0.00 C ATOM 206 OD1 ASP A 13 2.714 -5.217 -8.719 1.00 0.00 O ATOM 207 OD2 ASP A 13 1.655 -3.596 -7.479 1.00 0.00 O ATOM 0 H ASP A 13 0.175 -7.676 -5.594 1.00 0.00 H new ATOM 0 HA ASP A 13 2.123 -7.735 -7.752 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.249 -5.961 -7.113 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.333 -5.468 -5.827 1.00 0.00 H new ATOM 213 N GLY A 14 3.280 -7.382 -4.855 1.00 0.00 N ATOM 214 CA GLY A 14 4.465 -7.300 -3.997 1.00 0.00 C ATOM 215 C GLY A 14 5.201 -5.951 -4.097 1.00 0.00 C ATOM 216 O GLY A 14 6.409 -5.925 -4.343 1.00 0.00 O ATOM 0 H GLY A 14 2.411 -7.432 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.167 -7.467 -2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.154 -8.102 -4.264 1.00 0.00 H new ATOM 220 N VAL A 15 4.438 -4.854 -3.931 1.00 0.00 N ATOM 221 CA VAL A 15 4.931 -3.483 -4.116 1.00 0.00 C ATOM 222 C VAL A 15 4.381 -2.614 -2.945 1.00 0.00 C ATOM 223 O VAL A 15 3.304 -2.022 -3.093 1.00 0.00 O ATOM 224 CB VAL A 15 4.567 -2.922 -5.534 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.961 -1.442 -5.749 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.152 -3.733 -6.713 1.00 0.00 C ATOM 0 H VAL A 15 3.455 -4.899 -3.663 1.00 0.00 H new ATOM 0 HA VAL A 15 6.020 -3.462 -4.084 1.00 0.00 H new ATOM 0 HB VAL A 15 3.481 -3.016 -5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.675 -1.132 -6.754 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.448 -0.819 -5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.039 -1.331 -5.628 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.851 -3.275 -7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.240 -3.741 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.779 -4.756 -6.672 1.00 0.00 H new ATOM 236 N PRO A 16 5.093 -2.483 -1.791 1.00 0.00 N ATOM 237 CA PRO A 16 4.709 -1.540 -0.713 1.00 0.00 C ATOM 238 C PRO A 16 4.695 -0.055 -1.161 1.00 0.00 C ATOM 239 O PRO A 16 5.096 0.304 -2.275 1.00 0.00 O ATOM 240 CB PRO A 16 5.803 -1.775 0.343 1.00 0.00 C ATOM 241 CG PRO A 16 6.144 -3.242 0.188 1.00 0.00 C ATOM 242 CD PRO A 16 6.025 -3.521 -1.316 1.00 0.00 C ATOM 0 HA PRO A 16 3.692 -1.719 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.672 -1.141 0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.444 -1.552 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.150 -3.454 0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.461 -3.869 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.992 -3.449 -1.814 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.641 -4.523 -1.508 1.00 0.00 H new ATOM 250 N CYS A 17 4.228 0.806 -0.260 1.00 0.00 N ATOM 251 CA CYS A 17 4.047 2.231 -0.561 1.00 0.00 C ATOM 252 C CYS A 17 5.373 3.021 -0.400 1.00 0.00 C ATOM 253 O CYS A 17 6.376 2.586 0.178 1.00 0.00 O ATOM 254 CB CYS A 17 2.902 2.708 0.276 1.00 0.00 C ATOM 255 SG CYS A 17 1.444 1.756 -0.152 1.00 0.00 S ATOM 0 H CYS A 17 3.966 0.544 0.690 1.00 0.00 H new ATOM 0 HA CYS A 17 3.791 2.403 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.133 2.591 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.724 3.770 0.104 1.00 0.00 H new ATOM 260 N CYS A 18 5.316 4.209 -0.998 1.00 0.00 N ATOM 261 CA CYS A 18 6.485 5.114 -1.142 1.00 0.00 C ATOM 262 C CYS A 18 6.894 5.829 0.157 1.00 0.00 C ATOM 263 O CYS A 18 6.154 6.700 0.600 1.00 0.00 O ATOM 264 CB CYS A 18 6.292 6.192 -2.239 1.00 0.00 C ATOM 265 SG CYS A 18 6.301 5.546 -3.918 1.00 0.00 S ATOM 0 H CYS A 18 4.459 4.585 -1.403 1.00 0.00 H new ATOM 0 HA CYS A 18 7.284 4.432 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.347 6.706 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.082 6.937 -2.144 1.00 0.00 H new ATOM 270 N GLU A 19 8.097 5.551 0.705 1.00 0.00 N ATOM 271 CA GLU A 19 8.616 6.200 1.956 1.00 0.00 C ATOM 272 C GLU A 19 8.408 7.755 1.975 1.00 0.00 C ATOM 273 O GLU A 19 8.766 8.386 0.972 1.00 0.00 O ATOM 274 CB GLU A 19 10.102 5.830 2.201 1.00 0.00 C ATOM 275 CG GLU A 19 10.267 4.444 2.856 1.00 0.00 C ATOM 276 CD GLU A 19 11.724 3.986 2.931 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.257 3.279 2.076 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.358 4.452 4.054 1.00 0.00 O ATOM 0 H GLU A 19 8.744 4.873 0.303 1.00 0.00 H new ATOM 0 HA GLU A 19 8.021 5.803 2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.638 5.845 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.561 6.586 2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.849 4.472 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.690 3.711 2.292 1.00 0.00 H new ATOM 286 N PRO A 20 7.823 8.406 3.021 1.00 0.00 N ATOM 287 CA PRO A 20 7.433 7.785 4.333 1.00 0.00 C ATOM 288 C PRO A 20 6.165 6.870 4.474 1.00 0.00 C ATOM 289 O PRO A 20 5.821 6.473 5.592 1.00 0.00 O ATOM 290 CB PRO A 20 7.201 9.089 5.137 1.00 0.00 C ATOM 291 CG PRO A 20 6.507 10.021 4.135 1.00 0.00 C ATOM 292 CD PRO A 20 7.282 9.771 2.849 1.00 0.00 C ATOM 0 HA PRO A 20 8.191 7.056 4.620 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.580 8.912 6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.141 9.512 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.450 9.780 4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.565 11.064 4.446 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.636 9.838 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.079 10.503 2.714 1.00 0.00 H new ATOM 300 N TYR A 21 5.497 6.525 3.367 1.00 0.00 N ATOM 301 CA TYR A 21 4.212 5.800 3.340 1.00 0.00 C ATOM 302 C TYR A 21 4.349 4.285 3.598 1.00 0.00 C ATOM 303 O TYR A 21 5.449 3.721 3.669 1.00 0.00 O ATOM 304 CB TYR A 21 3.492 6.064 1.971 1.00 0.00 C ATOM 305 CG TYR A 21 3.417 7.483 1.372 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.555 8.622 2.169 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.361 7.622 -0.017 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.663 9.884 1.592 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.462 8.888 -0.593 1.00 0.00 C ATOM 310 CZ TYR A 21 3.637 10.014 0.207 1.00 0.00 C ATOM 311 OH TYR A 21 3.761 11.252 -0.367 1.00 0.00 O ATOM 0 H TYR A 21 5.843 6.748 2.434 1.00 0.00 H new ATOM 0 HA TYR A 21 3.612 6.186 4.164 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.976 5.430 1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.467 5.707 2.076 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.578 8.522 3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.240 6.751 -0.643 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.767 10.759 2.217 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.404 8.996 -1.666 1.00 0.00 H new ATOM 0 HH TYR A 21 3.724 11.166 -1.342 1.00 0.00 H new ATOM 321 N THR A 22 3.177 3.645 3.728 1.00 0.00 N ATOM 322 CA THR A 22 3.104 2.181 3.859 1.00 0.00 C ATOM 323 C THR A 22 1.679 1.715 3.448 1.00 0.00 C ATOM 324 O THR A 22 0.635 2.192 3.901 1.00 0.00 O ATOM 325 CB THR A 22 3.437 1.603 5.259 1.00 0.00 C ATOM 326 OG1 THR A 22 4.341 2.403 6.017 1.00 0.00 O ATOM 327 CG2 THR A 22 3.995 0.169 5.236 1.00 0.00 C ATOM 0 H THR A 22 2.272 4.114 3.745 1.00 0.00 H new ATOM 0 HA THR A 22 3.884 1.796 3.202 1.00 0.00 H new ATOM 0 HB THR A 22 2.460 1.600 5.741 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.503 1.979 6.886 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.201 -0.158 6.255 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.263 -0.499 4.782 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.917 0.147 4.655 1.00 0.00 H new ATOM 335 N CYS A 23 1.750 0.658 2.657 1.00 0.00 N ATOM 336 CA CYS A 23 0.611 -0.121 2.151 1.00 0.00 C ATOM 337 C CYS A 23 -0.252 -0.790 3.243 1.00 0.00 C ATOM 338 O CYS A 23 0.185 -1.747 3.892 1.00 0.00 O ATOM 339 CB CYS A 23 1.291 -1.191 1.257 1.00 0.00 C ATOM 340 SG CYS A 23 0.136 -2.413 0.646 1.00 0.00 S ATOM 0 H CYS A 23 2.644 0.294 2.328 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.100 0.523 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.775 -0.700 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.075 -1.690 1.827 1.00 0.00 H new ATOM 345 N THR A 24 -1.487 -0.277 3.417 1.00 0.00 N ATOM 346 CA THR A 24 -2.481 -0.899 4.330 1.00 0.00 C ATOM 347 C THR A 24 -3.411 -1.901 3.549 1.00 0.00 C ATOM 348 O THR A 24 -4.642 -1.811 3.579 1.00 0.00 O ATOM 349 CB THR A 24 -3.207 0.206 5.171 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.843 -0.444 6.266 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.279 1.109 4.524 1.00 0.00 C ATOM 0 H THR A 24 -1.823 0.561 2.943 1.00 0.00 H new ATOM 0 HA THR A 24 -1.985 -1.527 5.070 1.00 0.00 H new ATOM 0 HB THR A 24 -2.395 0.897 5.395 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.307 0.221 6.816 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.663 1.808 5.267 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.836 1.665 3.698 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.096 0.493 4.150 1.00 0.00 H new ATOM 359 N SER A 25 -2.781 -2.894 2.878 1.00 0.00 N ATOM 360 CA SER A 25 -3.446 -3.872 2.001 1.00 0.00 C ATOM 361 C SER A 25 -2.895 -5.320 2.229 1.00 0.00 C ATOM 362 O SER A 25 -1.928 -5.577 2.956 1.00 0.00 O ATOM 363 CB SER A 25 -3.240 -3.451 0.535 1.00 0.00 C ATOM 364 OG SER A 25 -4.012 -4.230 -0.366 1.00 0.00 O ATOM 0 H SER A 25 -1.773 -3.036 2.936 1.00 0.00 H new ATOM 0 HA SER A 25 -4.509 -3.887 2.241 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.505 -2.400 0.421 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.185 -3.543 0.278 1.00 0.00 H new ATOM 0 HG SER A 25 -4.065 -3.773 -1.231 1.00 0.00 H new ATOM 370 N ASP A 26 -3.557 -6.264 1.554 1.00 0.00 N ATOM 371 CA ASP A 26 -3.165 -7.693 1.447 1.00 0.00 C ATOM 372 C ASP A 26 -3.399 -8.021 -0.060 1.00 0.00 C ATOM 373 O ASP A 26 -2.474 -8.431 -0.754 1.00 0.00 O ATOM 374 CB ASP A 26 -3.882 -8.655 2.438 1.00 0.00 C ATOM 375 CG ASP A 26 -5.417 -8.571 2.553 1.00 0.00 C ATOM 376 OD1 ASP A 26 -5.999 -7.724 3.231 1.00 0.00 O ATOM 377 OD2 ASP A 26 -6.051 -9.539 1.817 1.00 0.00 O ATOM 0 H ASP A 26 -4.415 -6.057 1.043 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.130 -7.851 1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.625 -9.676 2.156 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.464 -8.483 3.430 1.00 0.00 H new ATOM 383 N TYR A 27 -4.616 -7.770 -0.560 1.00 0.00 N ATOM 384 CA TYR A 27 -5.023 -7.885 -1.959 1.00 0.00 C ATOM 385 C TYR A 27 -5.635 -6.575 -2.549 1.00 0.00 C ATOM 386 O TYR A 27 -5.362 -6.236 -3.703 1.00 0.00 O ATOM 387 CB TYR A 27 -6.012 -9.061 -2.036 1.00 0.00 C ATOM 388 CG TYR A 27 -5.364 -10.437 -2.294 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.855 -10.756 -3.558 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.237 -11.363 -1.250 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.218 -11.978 -3.770 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.612 -12.588 -1.468 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.105 -12.895 -2.729 1.00 0.00 C ATOM 394 OH TYR A 27 -3.468 -14.091 -2.938 1.00 0.00 O ATOM 0 H TYR A 27 -5.383 -7.464 0.038 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.142 -8.063 -2.576 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.572 -9.108 -1.102 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.732 -8.860 -2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.956 -10.053 -4.372 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.626 -11.125 -0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.812 -12.213 -4.743 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.520 -13.299 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.475 -14.615 -2.110 1.00 0.00 H new ATOM 404 N TYR A 28 -6.504 -5.898 -1.778 1.00 0.00 N ATOM 405 CA TYR A 28 -7.285 -4.732 -2.162 1.00 0.00 C ATOM 406 C TYR A 28 -7.228 -3.820 -0.901 1.00 0.00 C ATOM 407 O TYR A 28 -7.859 -4.093 0.127 1.00 0.00 O ATOM 408 CB TYR A 28 -8.674 -5.262 -2.593 1.00 0.00 C ATOM 409 CG TYR A 28 -9.818 -4.257 -2.505 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.948 -3.261 -3.469 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.671 -4.271 -1.396 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.936 -2.287 -3.338 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.658 -3.296 -1.267 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.790 -2.303 -2.237 1.00 0.00 C ATOM 415 OH TYR A 28 -12.758 -1.341 -2.107 1.00 0.00 O ATOM 0 H TYR A 28 -6.683 -6.176 -0.813 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.940 -4.138 -3.008 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.605 -5.618 -3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.923 -6.124 -1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -9.282 -3.243 -4.319 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.565 -5.036 -0.641 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.040 -1.519 -4.090 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.321 -3.309 -0.415 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.267 -1.498 -1.284 1.00 0.00 H new ATOM 425 N GLY A 29 -6.458 -2.738 -1.014 1.00 0.00 N ATOM 426 CA GLY A 29 -6.290 -1.753 0.058 1.00 0.00 C ATOM 427 C GLY A 29 -5.712 -0.476 -0.530 1.00 0.00 C ATOM 428 O GLY A 29 -6.111 -0.050 -1.619 1.00 0.00 O ATOM 0 H GLY A 29 -5.929 -2.517 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.249 -1.548 0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.628 -2.146 0.830 1.00 0.00 H new ATOM 432 N ASN A 30 -4.837 0.186 0.234 1.00 0.00 N ATOM 433 CA ASN A 30 -4.253 1.482 -0.199 1.00 0.00 C ATOM 434 C ASN A 30 -3.121 1.980 0.721 1.00 0.00 C ATOM 435 O ASN A 30 -3.046 1.688 1.908 1.00 0.00 O ATOM 436 CB ASN A 30 -5.316 2.616 -0.411 1.00 0.00 C ATOM 437 CG ASN A 30 -6.442 2.780 0.631 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.255 3.341 1.711 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.622 2.273 0.302 1.00 0.00 N ATOM 0 H ASN A 30 -4.514 -0.140 1.145 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.818 1.257 -1.173 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.781 3.564 -0.471 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.785 2.452 -1.381 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.406 2.342 0.951 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.746 1.814 -0.600 1.00 0.00 H new ATOM 446 N CYS A 31 -2.256 2.801 0.119 1.00 0.00 N ATOM 447 CA CYS A 31 -1.151 3.495 0.807 1.00 0.00 C ATOM 448 C CYS A 31 -1.614 4.587 1.793 1.00 0.00 C ATOM 449 O CYS A 31 -2.469 5.427 1.489 1.00 0.00 O ATOM 450 CB CYS A 31 -0.279 4.140 -0.260 1.00 0.00 C ATOM 451 SG CYS A 31 0.352 2.878 -1.331 1.00 0.00 S ATOM 0 H CYS A 31 -2.300 3.009 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.617 2.753 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.859 4.864 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.543 4.685 0.204 1.00 0.00 H new ATOM 456 N SER A 32 -1.003 4.542 2.979 1.00 0.00 N ATOM 457 CA SER A 32 -1.198 5.553 4.026 1.00 0.00 C ATOM 458 C SER A 32 0.080 5.534 4.887 1.00 0.00 C ATOM 459 O SER A 32 0.208 4.891 5.930 1.00 0.00 O ATOM 460 CB SER A 32 -2.491 5.327 4.814 1.00 0.00 C ATOM 461 OG SER A 32 -2.721 6.382 5.740 1.00 0.00 O ATOM 462 OXT SER A 32 1.074 6.300 4.337 1.00 0.00 O ATOM 0 H SER A 32 -0.355 3.800 3.244 1.00 0.00 H new ATOM 0 HA SER A 32 -1.336 6.548 3.603 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.332 5.255 4.125 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.434 4.378 5.347 1.00 0.00 H new ATOM 0 HG SER A 32 -3.412 6.981 5.388 1.00 0.00 H new TER 469 SER A 32