USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 183 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 12 ASN : amide:sc= 0.636 X(o=1.7,f=1.8) USER MOD Set 1.2: A 15 THR OG1 : rot -176:sc= 1.03 USER MOD Set 2.1: A 1 GLY N :NH3+ 178:sc= 0 (180deg=-0.0122) USER MOD Set 2.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.243) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.78 K(o=-0.78,f=-2.9) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.279 -2.678 14.815 1.00 0.00 N ATOM 2 CA GLY A 1 4.298 -1.191 14.638 1.00 0.00 C ATOM 3 C GLY A 1 5.220 -1.028 13.448 1.00 0.00 C ATOM 4 O GLY A 1 6.325 -0.552 13.591 1.00 0.00 O ATOM 0 H1 GLY A 1 3.694 -2.922 15.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.881 -3.124 13.964 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.249 -3.022 14.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.303 -0.791 14.442 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.679 -0.680 15.522 1.00 0.00 H new ATOM 10 N SER A 2 4.748 -1.427 12.303 1.00 0.00 N ATOM 11 CA SER A 2 5.589 -1.327 11.078 1.00 0.00 C ATOM 12 C SER A 2 4.846 -0.488 10.028 1.00 0.00 C ATOM 13 O SER A 2 3.670 -0.229 10.196 1.00 0.00 O ATOM 14 CB SER A 2 5.835 -2.793 10.636 1.00 0.00 C ATOM 15 OG SER A 2 5.873 -3.533 11.867 1.00 0.00 O ATOM 0 H SER A 2 3.817 -1.818 12.161 1.00 0.00 H new ATOM 0 HA SER A 2 6.544 -0.827 11.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.040 -3.150 9.982 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.770 -2.891 10.084 1.00 0.00 H new ATOM 0 HG SER A 2 6.025 -4.482 11.674 1.00 0.00 H new ATOM 21 N LYS A 3 5.531 -0.098 8.984 1.00 0.00 N ATOM 22 CA LYS A 3 4.890 0.722 7.910 1.00 0.00 C ATOM 23 C LYS A 3 4.928 -0.097 6.613 1.00 0.00 C ATOM 24 O LYS A 3 5.608 -1.102 6.556 1.00 0.00 O ATOM 25 CB LYS A 3 5.676 2.063 7.733 1.00 0.00 C ATOM 26 CG LYS A 3 7.185 1.820 7.379 1.00 0.00 C ATOM 27 CD LYS A 3 8.110 1.888 8.633 1.00 0.00 C ATOM 28 CE LYS A 3 8.915 3.218 8.635 1.00 0.00 C ATOM 29 NZ LYS A 3 7.984 4.387 8.557 1.00 0.00 N ATOM 0 H LYS A 3 6.516 -0.314 8.828 1.00 0.00 H new ATOM 0 HA LYS A 3 3.859 0.964 8.169 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.210 2.655 6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.609 2.646 8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.291 0.844 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.509 2.564 6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.510 1.816 9.540 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.795 1.040 8.635 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.519 3.285 9.540 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.604 3.236 7.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.482 5.248 8.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.655 4.504 7.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.167 4.222 9.179 1.00 0.00 H new ATOM 43 N LYS A 4 4.205 0.347 5.625 1.00 0.00 N ATOM 44 CA LYS A 4 4.136 -0.329 4.306 1.00 0.00 C ATOM 45 C LYS A 4 4.222 0.777 3.267 1.00 0.00 C ATOM 46 O LYS A 4 4.037 1.929 3.605 1.00 0.00 O ATOM 47 CB LYS A 4 2.806 -1.071 4.265 1.00 0.00 C ATOM 48 CG LYS A 4 3.022 -2.459 4.910 1.00 0.00 C ATOM 49 CD LYS A 4 1.697 -3.142 5.309 1.00 0.00 C ATOM 50 CE LYS A 4 1.055 -2.365 6.479 1.00 0.00 C ATOM 51 NZ LYS A 4 0.109 -3.244 7.237 1.00 0.00 N ATOM 0 H LYS A 4 3.634 1.190 5.685 1.00 0.00 H new ATOM 0 HA LYS A 4 4.933 -1.050 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.040 -0.514 4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.459 -1.177 3.237 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.561 -3.100 4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.651 -2.351 5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.017 -3.168 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.881 -4.176 5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.832 -1.996 7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.523 -1.494 6.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.314 -2.705 8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.643 -3.576 6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.625 -4.062 7.619 1.00 0.00 H new ATOM 65 N PRO A 5 4.489 0.419 2.041 1.00 0.00 N ATOM 66 CA PRO A 5 4.349 1.353 0.893 1.00 0.00 C ATOM 67 C PRO A 5 2.847 1.526 0.596 1.00 0.00 C ATOM 68 O PRO A 5 2.413 1.434 -0.535 1.00 0.00 O ATOM 69 CB PRO A 5 5.150 0.656 -0.208 1.00 0.00 C ATOM 70 CG PRO A 5 4.877 -0.850 0.090 1.00 0.00 C ATOM 71 CD PRO A 5 4.966 -0.931 1.634 1.00 0.00 C ATOM 0 HA PRO A 5 4.721 2.367 1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.809 0.943 -1.203 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.212 0.896 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.897 -1.160 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.614 -1.495 -0.390 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.338 -1.725 2.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.983 -1.125 1.975 1.00 0.00 H new ATOM 79 N VAL A 6 2.092 1.771 1.637 1.00 0.00 N ATOM 80 CA VAL A 6 0.616 1.957 1.505 1.00 0.00 C ATOM 81 C VAL A 6 0.229 3.047 2.528 1.00 0.00 C ATOM 82 O VAL A 6 0.863 3.133 3.563 1.00 0.00 O ATOM 83 CB VAL A 6 -0.099 0.591 1.830 1.00 0.00 C ATOM 84 CG1 VAL A 6 -1.583 0.647 1.554 1.00 0.00 C ATOM 85 CG2 VAL A 6 0.495 -0.530 1.010 1.00 0.00 C ATOM 0 H VAL A 6 2.444 1.851 2.591 1.00 0.00 H new ATOM 0 HA VAL A 6 0.318 2.257 0.500 1.00 0.00 H new ATOM 0 HB VAL A 6 0.056 0.406 2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.034 -0.316 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.038 1.423 2.169 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.749 0.875 0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.013 -1.464 1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.370 -0.311 -0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.557 -0.625 1.238 1.00 0.00 H new ATOM 95 N PRO A 7 -0.780 3.831 2.226 1.00 0.00 N ATOM 96 CA PRO A 7 -1.451 4.719 3.219 1.00 0.00 C ATOM 97 C PRO A 7 -2.361 3.912 4.166 1.00 0.00 C ATOM 98 O PRO A 7 -2.466 2.704 4.067 1.00 0.00 O ATOM 99 CB PRO A 7 -2.214 5.722 2.348 1.00 0.00 C ATOM 100 CG PRO A 7 -2.613 4.854 1.124 1.00 0.00 C ATOM 101 CD PRO A 7 -1.380 3.960 0.869 1.00 0.00 C ATOM 0 HA PRO A 7 -0.758 5.223 3.892 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.086 6.127 2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.591 6.569 2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.501 4.257 1.333 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.842 5.472 0.256 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.661 2.991 0.457 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.688 4.418 0.162 1.00 0.00 H new ATOM 109 N ILE A 8 -2.999 4.610 5.064 1.00 0.00 N ATOM 110 CA ILE A 8 -3.917 3.959 6.043 1.00 0.00 C ATOM 111 C ILE A 8 -5.356 4.311 5.717 1.00 0.00 C ATOM 112 O ILE A 8 -5.606 5.371 5.182 1.00 0.00 O ATOM 113 CB ILE A 8 -3.534 4.463 7.444 1.00 0.00 C ATOM 114 CG1 ILE A 8 -2.348 3.601 7.913 1.00 0.00 C ATOM 115 CG2 ILE A 8 -4.670 4.486 8.442 1.00 0.00 C ATOM 116 CD1 ILE A 8 -2.796 2.422 8.748 1.00 0.00 C ATOM 0 H ILE A 8 -2.922 5.622 5.163 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.825 2.874 5.999 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.257 5.515 7.380 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.797 3.241 7.045 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.661 4.216 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.305 4.855 9.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.461 5.142 8.078 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.064 3.478 8.568 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.926 1.843 9.056 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.324 2.781 9.631 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.462 1.791 8.159 1.00 0.00 H new ATOM 128 N ILE A 9 -6.266 3.435 6.032 1.00 0.00 N ATOM 129 CA ILE A 9 -7.687 3.725 5.769 1.00 0.00 C ATOM 130 C ILE A 9 -8.119 4.159 7.150 1.00 0.00 C ATOM 131 O ILE A 9 -7.685 3.655 8.169 1.00 0.00 O ATOM 132 CB ILE A 9 -8.389 2.448 5.326 1.00 0.00 C ATOM 133 CG1 ILE A 9 -8.484 2.417 3.796 1.00 0.00 C ATOM 134 CG2 ILE A 9 -9.712 2.191 6.009 1.00 0.00 C ATOM 135 CD1 ILE A 9 -9.702 3.161 3.290 1.00 0.00 C ATOM 0 H ILE A 9 -6.079 2.529 6.462 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.899 4.454 4.987 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.773 1.611 5.655 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.585 2.859 3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.524 1.382 3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.141 1.262 5.633 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.556 2.110 7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.394 3.015 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.731 3.114 2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.603 2.703 3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.650 4.203 3.607 1.00 0.00 H new ATOM 147 N TYR A 10 -8.988 5.098 7.098 1.00 0.00 N ATOM 148 CA TYR A 10 -9.558 5.694 8.309 1.00 0.00 C ATOM 149 C TYR A 10 -11.050 5.602 8.102 1.00 0.00 C ATOM 150 O TYR A 10 -11.602 6.424 7.395 1.00 0.00 O ATOM 151 CB TYR A 10 -9.078 7.149 8.402 1.00 0.00 C ATOM 152 CG TYR A 10 -9.006 7.483 9.879 1.00 0.00 C ATOM 153 CD1 TYR A 10 -8.007 6.898 10.626 1.00 0.00 C ATOM 154 CD2 TYR A 10 -9.907 8.335 10.483 1.00 0.00 C ATOM 155 CE1 TYR A 10 -7.904 7.155 11.964 1.00 0.00 C ATOM 156 CE2 TYR A 10 -9.800 8.592 11.830 1.00 0.00 C ATOM 157 CZ TYR A 10 -8.797 8.000 12.563 1.00 0.00 C ATOM 158 OH TYR A 10 -8.675 8.257 13.914 1.00 0.00 O ATOM 0 H TYR A 10 -9.343 5.495 6.228 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.264 5.201 9.236 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.103 7.267 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.766 7.819 7.886 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.301 6.232 10.151 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.691 8.797 9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.121 6.693 12.546 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.502 9.257 12.311 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.381 8.876 14.194 1.00 0.00 H new ATOM 168 N CYS A 11 -11.676 4.615 8.691 1.00 0.00 N ATOM 169 CA CYS A 11 -13.128 4.486 8.522 1.00 0.00 C ATOM 170 C CYS A 11 -13.807 4.775 9.838 1.00 0.00 C ATOM 171 O CYS A 11 -13.540 4.163 10.857 1.00 0.00 O ATOM 172 CB CYS A 11 -13.470 3.111 8.111 1.00 0.00 C ATOM 173 SG CYS A 11 -12.776 2.447 6.579 1.00 0.00 S ATOM 0 H CYS A 11 -11.236 3.904 9.275 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.460 5.189 7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.174 2.444 8.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.556 3.053 8.031 1.00 0.00 H new ATOM 178 N ASN A 12 -14.696 5.709 9.750 1.00 0.00 N ATOM 179 CA ASN A 12 -15.460 6.128 10.935 1.00 0.00 C ATOM 180 C ASN A 12 -16.780 5.394 10.920 1.00 0.00 C ATOM 181 O ASN A 12 -17.837 5.970 10.757 1.00 0.00 O ATOM 182 CB ASN A 12 -15.688 7.619 10.891 1.00 0.00 C ATOM 183 CG ASN A 12 -16.137 8.043 12.285 1.00 0.00 C ATOM 184 OD1 ASN A 12 -15.456 7.837 13.269 1.00 0.00 O ATOM 185 ND2 ASN A 12 -17.269 8.641 12.462 1.00 0.00 N ATOM 0 H ASN A 12 -14.928 6.207 8.891 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.913 5.893 11.848 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -14.775 8.140 10.605 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.445 7.872 10.149 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.558 8.919 13.400 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.874 8.835 11.664 1.00 0.00 H new ATOM 192 N ARG A 13 -16.638 4.104 11.083 1.00 0.00 N ATOM 193 CA ARG A 13 -17.805 3.161 11.116 1.00 0.00 C ATOM 194 C ARG A 13 -19.035 3.824 11.747 1.00 0.00 C ATOM 195 O ARG A 13 -20.134 3.735 11.241 1.00 0.00 O ATOM 196 CB ARG A 13 -17.394 1.919 11.913 1.00 0.00 C ATOM 197 CG ARG A 13 -16.776 0.823 11.010 1.00 0.00 C ATOM 198 CD ARG A 13 -15.712 1.360 10.015 1.00 0.00 C ATOM 199 NE ARG A 13 -15.097 0.152 9.377 1.00 0.00 N ATOM 200 CZ ARG A 13 -15.356 -0.133 8.136 1.00 0.00 C ATOM 201 NH1 ARG A 13 -16.412 -0.847 7.897 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.559 0.312 7.218 1.00 0.00 N ATOM 0 H ARG A 13 -15.733 3.648 11.199 1.00 0.00 H new ATOM 0 HA ARG A 13 -18.078 2.881 10.098 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -16.674 2.204 12.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.266 1.515 12.428 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.319 0.061 11.641 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.573 0.336 10.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.169 2.007 9.266 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.959 1.954 10.532 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.474 -0.448 9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.001 -1.161 8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.654 -1.095 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.748 0.874 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.742 0.101 6.237 1.00 0.00 H new ATOM 216 N ARG A 14 -18.755 4.474 12.852 1.00 0.00 N ATOM 217 CA ARG A 14 -19.781 5.208 13.657 1.00 0.00 C ATOM 218 C ARG A 14 -20.718 5.984 12.722 1.00 0.00 C ATOM 219 O ARG A 14 -21.920 5.890 12.837 1.00 0.00 O ATOM 220 CB ARG A 14 -19.044 6.166 14.627 1.00 0.00 C ATOM 221 CG ARG A 14 -20.085 6.868 15.538 1.00 0.00 C ATOM 222 CD ARG A 14 -19.396 7.912 16.431 1.00 0.00 C ATOM 223 NE ARG A 14 -18.612 7.242 17.528 1.00 0.00 N ATOM 224 CZ ARG A 14 -17.314 7.335 17.550 1.00 0.00 C ATOM 225 NH1 ARG A 14 -16.784 8.487 17.839 1.00 0.00 N ATOM 226 NH2 ARG A 14 -16.628 6.267 17.279 1.00 0.00 N ATOM 0 H ARG A 14 -17.815 4.526 13.244 1.00 0.00 H new ATOM 0 HA ARG A 14 -20.388 4.509 14.232 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -18.329 5.610 15.233 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.477 6.907 14.064 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.847 7.350 14.926 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -20.593 6.129 16.157 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.731 8.531 15.828 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.143 8.576 16.865 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.098 6.715 18.254 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -17.383 9.288 18.041 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -15.769 8.590 17.864 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.108 5.395 17.059 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.609 6.300 17.286 1.00 0.00 H new ATOM 240 N THR A 15 -20.144 6.737 11.826 1.00 0.00 N ATOM 241 CA THR A 15 -20.958 7.531 10.865 1.00 0.00 C ATOM 242 C THR A 15 -20.604 7.025 9.461 1.00 0.00 C ATOM 243 O THR A 15 -20.528 7.810 8.536 1.00 0.00 O ATOM 244 CB THR A 15 -20.590 9.017 11.032 1.00 0.00 C ATOM 245 OG1 THR A 15 -19.239 9.108 10.594 1.00 0.00 O ATOM 246 CG2 THR A 15 -20.486 9.376 12.494 1.00 0.00 C ATOM 0 H THR A 15 -19.135 6.837 11.718 1.00 0.00 H new ATOM 0 HA THR A 15 -22.029 7.424 11.035 1.00 0.00 H new ATOM 0 HB THR A 15 -21.320 9.639 10.514 1.00 0.00 H new ATOM 0 HG1 THR A 15 -18.912 10.022 10.730 1.00 0.00 H new ATOM 0 HG21 THR A 15 -20.225 10.430 12.592 1.00 0.00 H new ATOM 0 HG22 THR A 15 -21.443 9.192 12.983 1.00 0.00 H new ATOM 0 HG23 THR A 15 -19.715 8.766 12.964 1.00 0.00 H new ATOM 254 N GLY A 16 -20.397 5.736 9.389 1.00 0.00 N ATOM 255 CA GLY A 16 -20.038 4.985 8.144 1.00 0.00 C ATOM 256 C GLY A 16 -19.464 5.851 7.051 1.00 0.00 C ATOM 257 O GLY A 16 -20.000 5.933 5.961 1.00 0.00 O ATOM 0 H GLY A 16 -20.468 5.130 10.206 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.316 4.208 8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -20.928 4.482 7.766 1.00 0.00 H new ATOM 261 N LYS A 17 -18.373 6.480 7.391 1.00 0.00 N ATOM 262 CA LYS A 17 -17.716 7.359 6.405 1.00 0.00 C ATOM 263 C LYS A 17 -16.249 7.040 6.565 1.00 0.00 C ATOM 264 O LYS A 17 -15.726 7.117 7.657 1.00 0.00 O ATOM 265 CB LYS A 17 -18.015 8.806 6.761 1.00 0.00 C ATOM 266 CG LYS A 17 -17.766 9.710 5.552 1.00 0.00 C ATOM 267 CD LYS A 17 -18.291 11.137 5.874 1.00 0.00 C ATOM 268 CE LYS A 17 -18.136 12.036 4.631 1.00 0.00 C ATOM 269 NZ LYS A 17 -18.662 13.416 4.898 1.00 0.00 N ATOM 0 H LYS A 17 -17.917 6.420 8.302 1.00 0.00 H new ATOM 0 HA LYS A 17 -18.051 7.211 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -19.050 8.901 7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.387 9.120 7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.702 9.744 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.272 9.312 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.338 11.091 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.737 11.559 6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -17.085 12.092 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -18.671 11.595 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.547 14.002 4.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.670 13.361 5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.134 13.842 5.686 1.00 0.00 H new ATOM 283 N CYS A 18 -15.641 6.660 5.487 1.00 0.00 N ATOM 284 CA CYS A 18 -14.197 6.324 5.486 1.00 0.00 C ATOM 285 C CYS A 18 -13.456 7.096 4.405 1.00 0.00 C ATOM 286 O CYS A 18 -14.027 7.670 3.494 1.00 0.00 O ATOM 287 CB CYS A 18 -14.035 4.841 5.234 1.00 0.00 C ATOM 288 SG CYS A 18 -12.406 4.102 5.479 1.00 0.00 S ATOM 0 H CYS A 18 -16.097 6.565 4.579 1.00 0.00 H new ATOM 0 HA CYS A 18 -13.777 6.596 6.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.739 4.316 5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -14.338 4.644 4.206 1.00 0.00 H new ATOM 293 N GLN A 19 -12.176 7.051 4.598 1.00 0.00 N ATOM 294 CA GLN A 19 -11.184 7.713 3.702 1.00 0.00 C ATOM 295 C GLN A 19 -9.797 7.113 3.902 1.00 0.00 C ATOM 296 O GLN A 19 -9.635 6.175 4.652 1.00 0.00 O ATOM 297 CB GLN A 19 -11.147 9.194 4.037 1.00 0.00 C ATOM 298 CG GLN A 19 -11.195 9.408 5.589 1.00 0.00 C ATOM 299 CD GLN A 19 -12.626 9.807 5.941 1.00 0.00 C ATOM 300 OE1 GLN A 19 -13.410 9.108 6.549 1.00 0.00 O ATOM 301 NE2 GLN A 19 -13.009 10.980 5.543 1.00 0.00 N ATOM 0 H GLN A 19 -11.750 6.556 5.382 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.478 7.563 2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.240 9.642 3.630 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.991 9.700 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.909 8.496 6.113 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.492 10.184 5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.363 11.581 5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.956 11.302 5.742 1.00 0.00 H new ATOM 310 N ARG A 20 -8.826 7.668 3.231 1.00 0.00 N ATOM 311 CA ARG A 20 -7.446 7.236 3.314 1.00 0.00 C ATOM 312 C ARG A 20 -6.891 8.427 4.103 1.00 0.00 C ATOM 313 O ARG A 20 -7.199 9.564 3.791 1.00 0.00 O ATOM 314 CB ARG A 20 -6.810 7.165 1.933 1.00 0.00 C ATOM 315 CG ARG A 20 -7.385 5.995 1.063 1.00 0.00 C ATOM 316 CD ARG A 20 -6.594 4.671 1.317 1.00 0.00 C ATOM 317 NE ARG A 20 -7.344 3.527 0.684 1.00 0.00 N ATOM 318 CZ ARG A 20 -6.832 2.781 -0.255 1.00 0.00 C ATOM 319 NH1 ARG A 20 -6.127 1.740 0.077 1.00 0.00 N ATOM 320 NH2 ARG A 20 -7.060 3.118 -1.488 1.00 0.00 N ATOM 0 H ARG A 20 -8.969 8.452 2.595 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.280 6.249 3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.970 8.110 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.733 7.038 2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.439 5.845 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.329 6.260 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.591 4.744 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.478 4.500 2.387 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.292 3.328 1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.981 1.516 1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.720 1.147 -0.647 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.623 3.943 -1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.676 2.558 -2.249 1.00 0.00 H new ATOM 334 N MET A 21 -6.099 8.053 5.057 1.00 0.00 N ATOM 335 CA MET A 21 -5.412 8.977 6.007 1.00 0.00 C ATOM 336 C MET A 21 -6.436 9.996 6.536 1.00 0.00 C ATOM 337 O MET A 21 -6.276 11.180 6.295 1.00 0.00 O ATOM 338 CB MET A 21 -4.245 9.676 5.262 1.00 0.00 C ATOM 339 CG MET A 21 -3.224 8.629 4.787 1.00 0.00 C ATOM 340 SD MET A 21 -1.786 9.231 3.864 1.00 0.00 S ATOM 341 CE MET A 21 -0.748 9.733 5.263 1.00 0.00 C ATOM 342 OXT MET A 21 -7.348 9.494 7.171 1.00 0.00 O ATOM 0 H MET A 21 -5.882 7.072 5.232 1.00 0.00 H new ATOM 0 HA MET A 21 -5.001 8.433 6.858 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.630 10.234 4.409 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.760 10.396 5.922 1.00 0.00 H new ATOM 0 HG2 MET A 21 -2.862 8.090 5.662 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.748 7.906 4.162 1.00 0.00 H new ATOM 0 HE1 MET A 21 0.194 10.135 4.891 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.265 10.497 5.844 1.00 0.00 H new ATOM 0 HE3 MET A 21 -0.549 8.869 5.897 1.00 0.00 H new TER 352 MET A 21