USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.0272 K(o=-0.027,f=-2.7!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot -114:sc= 0.00754 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0539 USER MOD Single : A 13 GLN : amide:sc= -0.0335 K(o=-0.033,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 148:sc=-0.00626 (180deg=-0.901) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.896 0.710 7.053 1.00 1.00 N ATOM 24 CA GLU A 3 0.866 -0.036 6.359 1.00 1.00 C ATOM 25 C GLU A 3 -0.371 0.776 6.524 1.00 1.00 C ATOM 26 O GLU A 3 -0.449 1.574 7.468 1.00 1.00 O ATOM 27 CB GLU A 3 0.682 -1.435 6.965 1.00 1.00 C ATOM 28 CG GLU A 3 0.802 -1.471 8.483 1.00 1.00 C ATOM 29 CD GLU A 3 0.757 -2.881 9.044 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.165 -3.071 10.209 1.00 1.00 O ATOM 31 OE2 GLU A 3 0.310 -3.795 8.319 1.00 1.00 O ATOM 0 HA GLU A 3 1.121 -0.195 5.311 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.297 -1.818 6.679 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.425 -2.107 6.536 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.737 -0.996 8.780 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.006 -0.885 8.921 1.00 1.00 H new ATOM 38 N ILE A 4 -1.322 0.613 5.669 1.00 1.00 N ATOM 39 CA ILE A 4 -2.546 1.334 5.846 1.00 1.00 C ATOM 40 C ILE A 4 -3.691 0.363 5.692 1.00 1.00 C ATOM 41 O ILE A 4 -3.572 -0.571 4.892 1.00 1.00 O ATOM 42 CB ILE A 4 -2.685 2.480 4.810 1.00 1.00 C ATOM 43 CG1 ILE A 4 -2.754 1.909 3.374 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.524 3.454 4.946 1.00 1.00 C ATOM 45 CD1 ILE A 4 -3.196 2.902 2.328 1.00 1.00 C ATOM 0 H ILE A 4 -1.284 0.001 4.854 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.553 1.787 6.837 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.613 3.017 5.006 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.771 1.526 3.101 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.440 1.062 3.366 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.633 4.254 4.214 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.521 3.879 5.950 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.585 2.928 4.772 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.216 2.417 1.352 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -4.193 3.268 2.572 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.498 3.739 2.303 1.00 1.00 H new ATOM 57 N ASN A 5 -4.793 0.536 6.420 1.00 1.00 N ATOM 58 CA ASN A 5 -5.872 -0.394 6.203 1.00 1.00 C ATOM 59 C ASN A 5 -6.584 0.092 4.962 1.00 1.00 C ATOM 60 O ASN A 5 -7.278 1.109 4.972 1.00 1.00 O ATOM 61 CB ASN A 5 -6.822 -0.415 7.407 1.00 1.00 C ATOM 62 CG ASN A 5 -7.858 -1.521 7.325 1.00 1.00 C ATOM 63 OD1 ASN A 5 -7.520 -2.705 7.301 1.00 1.00 O ATOM 64 ND2 ASN A 5 -9.130 -1.138 7.288 1.00 1.00 N ATOM 0 H ASN A 5 -4.949 1.263 7.118 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.507 -1.414 6.081 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.240 -0.537 8.320 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.330 0.547 7.479 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.872 -1.836 7.238 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -9.365 -0.146 7.310 1.00 1.00 H new ATOM 71 N VAL A 6 -6.400 -0.662 3.891 1.00 1.00 N ATOM 72 CA VAL A 6 -6.998 -0.346 2.617 1.00 1.00 C ATOM 73 C VAL A 6 -7.469 -1.634 1.940 1.00 1.00 C ATOM 74 O VAL A 6 -6.828 -2.676 2.085 1.00 1.00 O ATOM 75 CB VAL A 6 -6.030 0.533 1.710 1.00 1.00 C ATOM 76 CG1 VAL A 6 -5.852 -0.022 0.299 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.559 1.958 1.635 1.00 1.00 C ATOM 0 H VAL A 6 -5.831 -1.509 3.886 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.877 0.279 2.776 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.048 0.509 2.182 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.180 0.626 -0.265 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -5.428 -1.025 0.353 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -6.820 -0.064 -0.200 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.896 2.560 1.014 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.558 1.953 1.200 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.602 2.383 2.638 1.00 1.00 H new ATOM 87 N LYS A 7 -8.576 -1.575 1.212 1.00 1.00 N ATOM 88 CA LYS A 7 -9.049 -2.757 0.511 1.00 1.00 C ATOM 89 C LYS A 7 -8.222 -2.900 -0.760 1.00 1.00 C ATOM 90 O LYS A 7 -8.312 -2.069 -1.663 1.00 1.00 O ATOM 91 CB LYS A 7 -10.539 -2.631 0.170 1.00 1.00 C ATOM 92 CG LYS A 7 -11.251 -3.969 0.012 1.00 1.00 C ATOM 93 CD LYS A 7 -11.789 -4.481 1.344 1.00 1.00 C ATOM 94 CE LYS A 7 -12.772 -5.628 1.153 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.990 -5.472 2.001 1.00 1.00 N ATOM 0 H LYS A 7 -9.151 -0.741 1.093 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.936 -3.638 1.143 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -11.034 -2.057 0.954 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.643 -2.063 -0.755 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -12.073 -3.863 -0.696 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.561 -4.701 -0.408 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -10.959 -4.813 1.968 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.280 -3.666 1.875 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -13.065 -5.682 0.105 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.280 -6.570 1.396 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.631 -6.275 1.839 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -13.714 -5.446 3.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.475 -4.586 1.753 1.00 1.00 H new ATOM 109 N CYS A 8 -7.420 -3.960 -0.832 1.00 1.00 N ATOM 110 CA CYS A 8 -6.555 -4.172 -1.988 1.00 1.00 C ATOM 111 C CYS A 8 -6.747 -5.546 -2.598 1.00 1.00 C ATOM 112 O CYS A 8 -7.415 -6.425 -2.053 1.00 1.00 O ATOM 113 CB CYS A 8 -5.047 -3.988 -1.621 1.00 1.00 C ATOM 114 SG CYS A 8 -4.182 -5.448 -0.934 1.00 1.00 S ATOM 0 H CYS A 8 -7.352 -4.678 -0.111 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.843 -3.417 -2.720 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.515 -3.669 -2.517 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.970 -3.176 -0.898 1.00 1.00 H new ATOM 0 HG CYS A 8 -3.843 -5.211 0.299 1.00 1.00 H new ATOM 119 N SER A 9 -6.139 -5.681 -3.750 1.00 1.00 N ATOM 120 CA SER A 9 -6.120 -6.903 -4.503 1.00 1.00 C ATOM 121 C SER A 9 -4.814 -6.888 -5.276 1.00 1.00 C ATOM 122 O SER A 9 -4.567 -5.966 -6.045 1.00 1.00 O ATOM 123 CB SER A 9 -7.330 -6.911 -5.428 1.00 1.00 C ATOM 124 OG SER A 9 -8.079 -8.107 -5.293 1.00 1.00 O ATOM 0 H SER A 9 -5.630 -4.920 -4.200 1.00 1.00 H new ATOM 0 HA SER A 9 -6.175 -7.798 -3.884 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.966 -6.055 -5.204 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.000 -6.802 -6.461 1.00 1.00 H new ATOM 0 HG SER A 9 -8.849 -8.081 -5.898 1.00 1.00 H new ATOM 130 N GLY A 10 -3.995 -7.911 -5.123 1.00 1.00 N ATOM 131 CA GLY A 10 -2.706 -7.884 -5.784 1.00 1.00 C ATOM 132 C GLY A 10 -1.868 -6.697 -5.314 1.00 1.00 C ATOM 133 O GLY A 10 -2.358 -5.847 -4.569 1.00 1.00 O ATOM 0 H GLY A 10 -4.189 -8.744 -4.567 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.172 -8.812 -5.582 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.849 -7.827 -6.863 1.00 1.00 H new ATOM 137 N SER A 11 -0.615 -6.638 -5.742 1.00 1.00 N ATOM 138 CA SER A 11 0.296 -5.558 -5.353 1.00 1.00 C ATOM 139 C SER A 11 -0.094 -4.167 -5.908 1.00 1.00 C ATOM 140 O SER A 11 -0.174 -3.190 -5.150 1.00 1.00 O ATOM 141 CB SER A 11 1.721 -5.907 -5.796 1.00 1.00 C ATOM 142 OG SER A 11 1.708 -6.808 -6.890 1.00 1.00 O ATOM 0 H SER A 11 -0.198 -7.330 -6.365 1.00 1.00 H new ATOM 0 HA SER A 11 0.229 -5.480 -4.268 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.251 -4.997 -6.076 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.266 -6.350 -4.962 1.00 1.00 H new ATOM 0 HG SER A 11 2.629 -7.014 -7.155 1.00 1.00 H new ATOM 148 N PRO A 12 -0.340 -4.040 -7.226 1.00 1.00 N ATOM 149 CA PRO A 12 -0.664 -2.755 -7.870 1.00 1.00 C ATOM 150 C PRO A 12 -1.891 -2.034 -7.333 1.00 1.00 C ATOM 151 O PRO A 12 -1.961 -0.806 -7.395 1.00 1.00 O ATOM 152 CB PRO A 12 -0.824 -3.111 -9.319 1.00 1.00 C ATOM 153 CG PRO A 12 -1.335 -4.429 -9.149 1.00 1.00 C ATOM 154 CD PRO A 12 -0.383 -5.093 -8.223 1.00 1.00 C ATOM 0 HA PRO A 12 0.126 -2.031 -7.670 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -1.515 -2.452 -9.844 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.117 -3.088 -9.868 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.343 -4.411 -8.733 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.392 -4.956 -10.101 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -0.755 -6.040 -7.832 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.587 -5.295 -8.677 1.00 1.00 H new ATOM 162 N GLN A 13 -2.866 -2.774 -6.820 1.00 1.00 N ATOM 163 CA GLN A 13 -4.056 -2.140 -6.262 1.00 1.00 C ATOM 164 C GLN A 13 -3.668 -1.295 -5.051 1.00 1.00 C ATOM 165 O GLN A 13 -4.351 -0.330 -4.725 1.00 1.00 O ATOM 166 CB GLN A 13 -5.102 -3.172 -5.877 1.00 1.00 C ATOM 167 CG GLN A 13 -5.814 -3.798 -7.070 1.00 1.00 C ATOM 168 CD GLN A 13 -6.844 -2.874 -7.694 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.378 -1.983 -7.034 1.00 1.00 O ATOM 170 NE2 GLN A 13 -7.131 -3.084 -8.974 1.00 1.00 N ATOM 0 H GLN A 13 -2.860 -3.793 -6.778 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.494 -1.496 -7.025 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.625 -3.961 -5.296 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.842 -2.702 -5.229 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -5.076 -4.073 -7.824 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.304 -4.718 -6.752 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.665 -3.834 -9.485 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -7.817 -2.495 -9.446 1.00 1.00 H new ATOM 179 N CYS A 14 -2.585 -1.694 -4.369 1.00 1.00 N ATOM 180 CA CYS A 14 -2.070 -0.937 -3.226 1.00 1.00 C ATOM 181 C CYS A 14 -1.158 0.185 -3.734 1.00 1.00 C ATOM 182 O CYS A 14 -0.938 1.187 -3.051 1.00 1.00 O ATOM 183 CB CYS A 14 -1.313 -1.845 -2.249 1.00 1.00 C ATOM 184 SG CYS A 14 -0.988 -1.097 -0.606 1.00 1.00 S ATOM 0 H CYS A 14 -2.052 -2.535 -4.591 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.912 -0.507 -2.684 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.885 -2.762 -2.109 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.362 -2.128 -2.699 1.00 1.00 H new ATOM 189 N LEU A 15 -0.607 0.006 -4.938 1.00 1.00 N ATOM 190 CA LEU A 15 0.225 1.043 -5.539 1.00 1.00 C ATOM 191 C LEU A 15 -0.586 2.340 -5.693 1.00 1.00 C ATOM 192 O LEU A 15 -0.042 3.440 -5.584 1.00 1.00 O ATOM 193 CB LEU A 15 0.759 0.584 -6.908 1.00 1.00 C ATOM 194 CG LEU A 15 2.239 0.185 -6.941 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.549 -0.621 -8.194 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.125 1.420 -6.868 1.00 1.00 C ATOM 0 H LEU A 15 -0.721 -0.834 -5.505 1.00 1.00 H new ATOM 0 HA LEU A 15 1.076 1.230 -4.884 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.164 -0.266 -7.244 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.602 1.387 -7.628 1.00 1.00 H new ATOM 0 HG LEU A 15 2.446 -0.440 -6.072 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.604 -0.895 -8.199 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.940 -1.525 -8.205 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.326 -0.022 -9.077 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.172 1.118 -6.893 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.914 2.070 -7.718 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.924 1.958 -5.941 1.00 1.00 H new ATOM 208 N LYS A 16 -1.895 2.197 -5.947 1.00 1.00 N ATOM 209 CA LYS A 16 -2.774 3.357 -6.125 1.00 1.00 C ATOM 210 C LYS A 16 -2.976 4.154 -4.830 1.00 1.00 C ATOM 211 O LYS A 16 -2.754 5.366 -4.815 1.00 1.00 O ATOM 212 CB LYS A 16 -4.132 2.918 -6.685 1.00 1.00 C ATOM 213 CG LYS A 16 -4.645 3.812 -7.810 1.00 1.00 C ATOM 214 CD LYS A 16 -6.001 3.347 -8.319 1.00 1.00 C ATOM 215 CE LYS A 16 -6.658 4.398 -9.201 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.584 3.790 -10.197 1.00 1.00 N ATOM 0 H LYS A 16 -2.364 1.295 -6.033 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.279 4.018 -6.836 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.051 1.895 -7.053 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.863 2.909 -5.877 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.722 4.839 -7.453 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.928 3.813 -8.631 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.881 2.422 -8.882 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.651 3.123 -7.473 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -7.208 5.103 -8.577 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.888 4.967 -9.722 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.010 4.540 -10.778 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.055 3.137 -10.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.334 3.268 -9.700 1.00 1.00 H new ATOM 230 N PRO A 17 -3.404 3.509 -3.721 1.00 1.00 N ATOM 231 CA PRO A 17 -3.591 4.217 -2.444 1.00 1.00 C ATOM 232 C PRO A 17 -2.312 4.953 -2.007 1.00 1.00 C ATOM 233 O PRO A 17 -2.357 6.103 -1.534 1.00 1.00 O ATOM 234 CB PRO A 17 -3.962 3.089 -1.444 1.00 1.00 C ATOM 235 CG PRO A 17 -3.715 1.801 -2.172 1.00 1.00 C ATOM 236 CD PRO A 17 -3.823 2.097 -3.636 1.00 1.00 C ATOM 0 HA PRO A 17 -4.355 4.992 -2.508 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.354 3.151 -0.541 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.004 3.169 -1.133 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.729 1.405 -1.931 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.443 1.046 -1.877 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.177 1.448 -4.228 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.840 1.955 -4.003 1.00 1.00 H new ATOM 244 N CYS A 18 -1.160 4.322 -2.227 1.00 1.00 N ATOM 245 CA CYS A 18 0.110 4.936 -1.854 1.00 1.00 C ATOM 246 C CYS A 18 0.479 6.062 -2.826 1.00 1.00 C ATOM 247 O CYS A 18 1.214 6.982 -2.467 1.00 1.00 O ATOM 248 CB CYS A 18 1.225 3.888 -1.790 1.00 1.00 C ATOM 249 SG CYS A 18 2.325 4.047 -0.336 1.00 1.00 S ATOM 0 H CYS A 18 -1.081 3.400 -2.655 1.00 1.00 H new ATOM 0 HA CYS A 18 -0.005 5.370 -0.861 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.775 2.895 -1.784 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.827 3.959 -2.696 1.00 1.00 H new ATOM 254 N LYS A 19 -0.033 5.990 -4.060 1.00 1.00 N ATOM 255 CA LYS A 19 0.241 7.028 -5.053 1.00 1.00 C ATOM 256 C LYS A 19 -0.303 8.366 -4.571 1.00 1.00 C ATOM 257 O LYS A 19 0.373 9.393 -4.656 1.00 1.00 O ATOM 258 CB LYS A 19 -0.382 6.674 -6.409 1.00 1.00 C ATOM 259 CG LYS A 19 0.006 7.636 -7.524 1.00 1.00 C ATOM 260 CD LYS A 19 -0.866 7.454 -8.760 1.00 1.00 C ATOM 261 CE LYS A 19 -0.285 8.172 -9.973 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.032 9.419 -10.296 1.00 1.00 N ATOM 0 H LYS A 19 -0.632 5.233 -4.390 1.00 1.00 H new ATOM 0 HA LYS A 19 1.321 7.098 -5.180 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.078 5.665 -6.688 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.467 6.664 -6.310 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.082 8.662 -7.166 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.051 7.480 -7.791 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.967 6.391 -8.980 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.867 7.834 -8.558 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.761 8.415 -9.784 1.00 1.00 H new ATOM 0 HE3 LYS A 19 -0.306 7.504 -10.834 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -0.604 9.875 -11.127 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.024 9.186 -10.502 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -0.991 10.068 -9.485 1.00 1.00 H new ATOM 276 N ASP A 20 -1.534 8.346 -4.067 1.00 1.00 N ATOM 277 CA ASP A 20 -2.162 9.551 -3.551 1.00 1.00 C ATOM 278 C ASP A 20 -1.468 9.998 -2.268 1.00 1.00 C ATOM 279 O ASP A 20 -1.492 11.180 -1.921 1.00 1.00 O ATOM 280 CB ASP A 20 -3.655 9.320 -3.293 1.00 1.00 C ATOM 281 CG ASP A 20 -4.503 10.530 -3.650 1.00 1.00 C ATOM 282 OD1 ASP A 20 -3.997 11.424 -4.362 1.00 1.00 O ATOM 283 OD2 ASP A 20 -5.674 10.584 -3.218 1.00 1.00 O ATOM 0 H ASP A 20 -2.113 7.508 -4.007 1.00 1.00 H new ATOM 0 HA ASP A 20 -2.062 10.337 -4.300 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.992 8.461 -3.873 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.805 9.073 -2.242 1.00 1.00 H new ATOM 288 N ALA A 21 -0.841 9.049 -1.560 1.00 1.00 N ATOM 289 CA ALA A 21 -0.130 9.384 -0.325 1.00 1.00 C ATOM 290 C ALA A 21 1.242 10.029 -0.595 1.00 1.00 C ATOM 291 O ALA A 21 1.903 10.492 0.335 1.00 1.00 O ATOM 292 CB ALA A 21 0.037 8.142 0.536 1.00 1.00 C ATOM 0 H ALA A 21 -0.812 8.062 -1.817 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.734 10.119 0.206 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.567 8.403 1.452 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.944 7.739 0.787 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.608 7.393 -0.013 1.00 1.00 H new ATOM 298 N GLY A 22 1.667 10.067 -1.862 1.00 1.00 N ATOM 299 CA GLY A 22 2.937 10.697 -2.204 1.00 1.00 C ATOM 300 C GLY A 22 4.175 9.898 -1.811 1.00 1.00 C ATOM 301 O GLY A 22 5.272 10.454 -1.744 1.00 1.00 O ATOM 0 H GLY A 22 1.157 9.675 -2.653 1.00 1.00 H new ATOM 0 HA2 GLY A 22 2.961 10.872 -3.280 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.984 11.673 -1.721 1.00 1.00 H new ATOM 305 N MET A 23 4.014 8.603 -1.547 1.00 1.00 N ATOM 306 CA MET A 23 5.150 7.757 -1.171 1.00 1.00 C ATOM 307 C MET A 23 5.555 6.847 -2.335 1.00 1.00 C ATOM 308 O MET A 23 4.930 6.875 -3.395 1.00 1.00 O ATOM 309 CB MET A 23 4.808 6.928 0.070 1.00 1.00 C ATOM 310 CG MET A 23 5.410 7.487 1.351 1.00 1.00 C ATOM 311 SD MET A 23 4.386 8.770 2.100 1.00 1.00 S ATOM 312 CE MET A 23 5.292 10.246 1.642 1.00 1.00 C ATOM 0 H MET A 23 3.118 8.118 -1.585 1.00 1.00 H new ATOM 0 HA MET A 23 5.997 8.401 -0.934 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.724 6.878 0.178 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.162 5.907 -0.074 1.00 1.00 H new ATOM 0 HG2 MET A 23 5.550 6.676 2.066 1.00 1.00 H new ATOM 0 HG3 MET A 23 6.397 7.896 1.135 1.00 1.00 H new ATOM 0 HE1 MET A 23 4.595 11.072 1.502 1.00 1.00 H new ATOM 0 HE2 MET A 23 6.000 10.498 2.432 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.833 10.067 0.713 1.00 1.00 H new ATOM 322 N ARG A 24 6.605 6.043 -2.142 1.00 1.00 N ATOM 323 CA ARG A 24 7.075 5.142 -3.199 1.00 1.00 C ATOM 324 C ARG A 24 7.264 3.705 -2.687 1.00 1.00 C ATOM 325 O ARG A 24 7.550 3.484 -1.511 1.00 1.00 O ATOM 326 CB ARG A 24 8.401 5.656 -3.783 1.00 1.00 C ATOM 327 CG ARG A 24 8.343 7.086 -4.313 1.00 1.00 C ATOM 328 CD ARG A 24 9.621 7.455 -5.060 1.00 1.00 C ATOM 329 NE ARG A 24 9.844 8.903 -5.113 1.00 1.00 N ATOM 330 CZ ARG A 24 10.893 9.478 -5.711 1.00 1.00 C ATOM 331 NH1 ARG A 24 11.821 8.738 -6.310 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.015 10.800 -5.710 1.00 1.00 N ATOM 0 H ARG A 24 7.140 5.997 -1.275 1.00 1.00 H new ATOM 0 HA ARG A 24 6.310 5.126 -3.975 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.170 5.598 -3.013 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.709 4.994 -4.592 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.487 7.195 -4.978 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.192 7.777 -3.484 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.472 6.977 -4.575 1.00 1.00 H new ATOM 0 HD3 ARG A 24 9.571 7.061 -6.075 1.00 1.00 H new ATOM 0 HE ARG A 24 9.156 9.510 -4.666 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.737 7.721 -6.316 1.00 1.00 H new ATOM 0 HH12 ARG A 24 12.617 9.187 -6.763 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.309 11.377 -5.253 1.00 1.00 H new ATOM 0 HH22 ARG A 24 11.815 11.239 -6.166 1.00 1.00 H new ATOM 346 N PHE A 25 7.112 2.738 -3.602 1.00 1.00 N ATOM 347 CA PHE A 25 7.278 1.307 -3.298 1.00 1.00 C ATOM 348 C PHE A 25 6.352 0.817 -2.173 1.00 1.00 C ATOM 349 O PHE A 25 6.012 1.566 -1.252 1.00 1.00 O ATOM 350 CB PHE A 25 8.738 1.010 -2.933 1.00 1.00 C ATOM 351 CG PHE A 25 9.731 1.463 -3.972 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.111 2.794 -4.054 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.287 0.557 -4.863 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.025 3.214 -5.005 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.202 0.971 -5.815 1.00 1.00 C ATOM 356 CZ PHE A 25 11.571 2.301 -5.886 1.00 1.00 C ATOM 0 H PHE A 25 6.870 2.924 -4.575 1.00 1.00 H new ATOM 0 HA PHE A 25 6.998 0.764 -4.201 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.971 1.495 -1.985 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.853 -0.063 -2.778 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.688 3.512 -3.367 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.002 -0.484 -4.813 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.311 4.254 -5.058 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.628 0.255 -6.502 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.285 2.626 -6.629 1.00 1.00 H new ATOM 460 N LYS A 32 -5.302 -5.792 4.113 1.00 1.00 N ATOM 461 CA LYS A 32 -4.485 -4.633 4.517 1.00 1.00 C ATOM 462 C LYS A 32 -3.481 -4.203 3.432 1.00 1.00 C ATOM 463 O LYS A 32 -3.150 -4.979 2.535 1.00 1.00 O ATOM 464 CB LYS A 32 -3.756 -4.935 5.833 1.00 1.00 C ATOM 465 CG LYS A 32 -4.386 -4.260 7.044 1.00 1.00 C ATOM 466 CD LYS A 32 -4.353 -5.160 8.272 1.00 1.00 C ATOM 467 CE LYS A 32 -5.253 -4.627 9.381 1.00 1.00 C ATOM 468 NZ LYS A 32 -6.039 -5.711 10.037 1.00 1.00 N ATOM 0 HA LYS A 32 -5.167 -3.795 4.661 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.743 -6.013 5.993 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.718 -4.613 5.747 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.857 -3.332 7.259 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.418 -3.993 6.816 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.671 -6.165 7.996 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.330 -5.239 8.639 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.644 -4.119 10.128 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -5.936 -3.885 8.968 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.636 -5.303 10.784 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -6.641 -6.180 9.330 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -5.389 -6.407 10.455 1.00 1.00 H new ATOM 482 N CYS A 33 -3.006 -2.951 3.531 1.00 1.00 N ATOM 483 CA CYS A 33 -2.033 -2.393 2.575 1.00 1.00 C ATOM 484 C CYS A 33 -0.664 -2.187 3.239 1.00 1.00 C ATOM 485 O CYS A 33 -0.568 -2.075 4.461 1.00 1.00 O ATOM 486 CB CYS A 33 -2.489 -1.023 2.079 1.00 1.00 C ATOM 487 SG CYS A 33 -2.818 -0.947 0.277 1.00 1.00 S ATOM 0 H CYS A 33 -3.282 -2.302 4.268 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.960 -3.104 1.752 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.395 -0.738 2.615 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.726 -0.286 2.329 1.00 1.00 H new ATOM 492 N HIS A 34 0.389 -2.140 2.424 1.00 1.00 N ATOM 493 CA HIS A 34 1.738 -1.880 2.927 1.00 1.00 C ATOM 494 C HIS A 34 2.372 -0.704 2.165 1.00 1.00 C ATOM 495 O HIS A 34 2.484 -0.751 0.940 1.00 1.00 O ATOM 496 CB HIS A 34 2.613 -3.134 2.801 1.00 1.00 C ATOM 497 CG HIS A 34 3.362 -3.466 4.057 1.00 1.00 C ATOM 498 ND1 HIS A 34 2.802 -4.161 5.109 1.00 1.00 N ATOM 499 CD2 HIS A 34 4.638 -3.195 4.429 1.00 1.00 C ATOM 500 CE1 HIS A 34 3.694 -4.302 6.072 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.817 -3.725 5.684 1.00 1.00 N ATOM 0 H HIS A 34 0.335 -2.278 1.415 1.00 1.00 H new ATOM 0 HA HIS A 34 1.669 -1.616 3.982 1.00 1.00 H new ATOM 0 HB2 HIS A 34 1.984 -3.981 2.527 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.326 -2.991 1.989 1.00 1.00 H new ATOM 0 HD2 HIS A 34 5.376 -2.662 3.847 1.00 1.00 H new ATOM 0 HE1 HIS A 34 3.533 -4.803 7.015 1.00 1.00 H new ATOM 0 HE2 HIS A 34 5.678 -3.680 6.228 1.00 1.00 H new ATOM 509 N CYS A 35 2.792 0.347 2.881 1.00 1.00 N ATOM 510 CA CYS A 35 3.427 1.504 2.230 1.00 1.00 C ATOM 511 C CYS A 35 4.853 1.714 2.762 1.00 1.00 C ATOM 512 O CYS A 35 5.095 1.549 3.958 1.00 1.00 O ATOM 513 CB CYS A 35 2.617 2.789 2.438 1.00 1.00 C ATOM 514 SG CYS A 35 1.340 3.081 1.161 1.00 1.00 S ATOM 0 H CYS A 35 2.707 0.422 3.895 1.00 1.00 H new ATOM 0 HA CYS A 35 3.464 1.286 1.163 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.136 2.748 3.415 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.300 3.638 2.454 1.00 1.00 H new ATOM 519 N THR A 36 5.798 2.078 1.884 1.00 1.00 N ATOM 520 CA THR A 36 7.186 2.303 2.318 1.00 1.00 C ATOM 521 C THR A 36 7.647 3.751 2.054 1.00 1.00 C ATOM 522 O THR A 36 7.911 4.119 0.910 1.00 1.00 O ATOM 523 CB THR A 36 8.154 1.334 1.605 1.00 1.00 C ATOM 524 OG1 THR A 36 7.712 -0.018 1.789 1.00 1.00 O ATOM 525 CG2 THR A 36 9.574 1.481 2.137 1.00 1.00 C ATOM 0 H THR A 36 5.633 2.221 0.888 1.00 1.00 H new ATOM 0 HA THR A 36 7.206 2.120 3.392 1.00 1.00 H new ATOM 0 HB THR A 36 8.157 1.581 0.543 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.328 -0.629 1.333 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.232 0.786 1.615 1.00 1.00 H new ATOM 0 HG22 THR A 36 9.920 2.501 1.972 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.587 1.261 3.205 1.00 1.00 H new ATOM 533 N PRO A 37 7.755 4.592 3.113 1.00 1.00 N ATOM 534 CA PRO A 37 8.196 5.989 2.979 1.00 1.00 C ATOM 535 C PRO A 37 9.713 6.127 2.769 1.00 1.00 C ATOM 536 O PRO A 37 10.482 5.259 3.181 1.00 1.00 O ATOM 537 CB PRO A 37 7.783 6.617 4.306 1.00 1.00 C ATOM 538 CG PRO A 37 7.856 5.495 5.282 1.00 1.00 C ATOM 539 CD PRO A 37 7.457 4.256 4.524 1.00 1.00 C ATOM 0 HA PRO A 37 7.754 6.465 2.103 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.451 7.432 4.586 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.777 7.034 4.253 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.863 5.396 5.688 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.188 5.668 6.126 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.022 3.385 4.856 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.402 4.023 4.665 1.00 1.00 H new