USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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+ -141:sc= 0.883 (180deg=0.131) USER MOD Single : A 1 SER OG : rot -170:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.235 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 1.2 (180deg=1.2) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= 0.907 (180deg=0.419) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0201 K(o=-0.02,f=-2.4) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.421 0.704 -0.939 1.00 0.00 N ATOM 2 CA SER A 1 2.821 1.988 -1.350 1.00 0.00 C ATOM 3 C SER A 1 2.395 2.023 -2.826 1.00 0.00 C ATOM 4 O SER A 1 3.226 1.825 -3.716 1.00 0.00 O ATOM 5 CB SER A 1 3.799 3.142 -1.100 1.00 0.00 C ATOM 6 OG SER A 1 4.196 3.164 0.258 1.00 0.00 O ATOM 0 H1 SER A 1 3.099 0.461 0.020 1.00 0.00 H new ATOM 0 H3 SER A 1 4.458 0.787 -0.945 1.00 0.00 H new ATOM 0 HA SER A 1 1.923 2.099 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.674 3.031 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.329 4.089 -1.364 1.00 0.00 H new ATOM 0 HG SER A 1 4.690 3.990 0.441 1.00 0.00 H new ATOM 12 N GLY A 2 1.117 2.321 -3.089 1.00 0.00 N ATOM 13 CA GLY A 2 0.586 2.585 -4.438 1.00 0.00 C ATOM 14 C GLY A 2 0.175 4.044 -4.685 1.00 0.00 C ATOM 15 O GLY A 2 -0.048 4.430 -5.834 1.00 0.00 O ATOM 0 H GLY A 2 0.408 2.387 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.340 2.303 -5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.279 1.943 -4.607 1.00 0.00 H new ATOM 19 N SER A 3 0.094 4.867 -3.632 1.00 0.00 N ATOM 20 CA SER A 3 -0.160 6.313 -3.691 1.00 0.00 C ATOM 21 C SER A 3 0.515 7.051 -2.524 1.00 0.00 C ATOM 22 O SER A 3 0.735 6.482 -1.452 1.00 0.00 O ATOM 23 CB SER A 3 -1.675 6.563 -3.650 1.00 0.00 C ATOM 24 OG SER A 3 -1.977 7.941 -3.808 1.00 0.00 O ATOM 0 H SER A 3 0.208 4.530 -2.676 1.00 0.00 H new ATOM 0 HA SER A 3 0.261 6.697 -4.620 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.161 5.990 -4.439 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.079 6.207 -2.702 1.00 0.00 H new ATOM 0 HG SER A 3 -2.948 8.068 -3.779 1.00 0.00 H new ATOM 30 N ASP A 4 0.810 8.339 -2.718 1.00 0.00 N ATOM 31 CA ASP A 4 1.251 9.277 -1.673 1.00 0.00 C ATOM 32 C ASP A 4 0.073 9.865 -0.858 1.00 0.00 C ATOM 33 O ASP A 4 0.281 10.527 0.161 1.00 0.00 O ATOM 34 CB ASP A 4 2.060 10.392 -2.355 1.00 0.00 C ATOM 35 CG ASP A 4 2.772 11.321 -1.354 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.647 10.839 -0.594 1.00 0.00 O ATOM 37 OD2 ASP A 4 2.499 12.548 -1.361 1.00 0.00 O ATOM 0 H ASP A 4 0.747 8.776 -3.637 1.00 0.00 H new ATOM 0 HA ASP A 4 1.865 8.739 -0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.802 9.943 -3.015 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.394 10.985 -2.981 1.00 0.00 H new ATOM 42 N GLY A 5 -1.176 9.612 -1.278 1.00 0.00 N ATOM 43 CA GLY A 5 -2.410 10.183 -0.715 1.00 0.00 C ATOM 44 C GLY A 5 -2.848 9.650 0.661 1.00 0.00 C ATOM 45 O GLY A 5 -3.906 10.047 1.159 1.00 0.00 O ATOM 0 H GLY A 5 -1.362 8.976 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.282 11.263 -0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.221 10.008 -1.422 1.00 0.00 H new ATOM 49 N GLY A 6 -2.072 8.758 1.280 1.00 0.00 N ATOM 50 CA GLY A 6 -2.324 8.187 2.608 1.00 0.00 C ATOM 51 C GLY A 6 -1.159 7.338 3.129 1.00 0.00 C ATOM 52 O GLY A 6 -0.079 7.298 2.533 1.00 0.00 O ATOM 0 H GLY A 6 -1.217 8.399 0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.521 8.995 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.224 7.573 2.568 1.00 0.00 H new ATOM 56 N VAL A 7 -1.347 6.723 4.300 1.00 0.00 N ATOM 57 CA VAL A 7 -0.333 5.912 4.992 1.00 0.00 C ATOM 58 C VAL A 7 -0.143 4.532 4.352 1.00 0.00 C ATOM 59 O VAL A 7 -1.104 3.853 3.987 1.00 0.00 O ATOM 60 CB VAL A 7 -0.656 5.751 6.495 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.577 7.103 7.211 1.00 0.00 C ATOM 62 CG2 VAL A 7 -2.028 5.124 6.795 1.00 0.00 C ATOM 0 H VAL A 7 -2.230 6.775 4.808 1.00 0.00 H new ATOM 0 HA VAL A 7 0.604 6.460 4.890 1.00 0.00 H new ATOM 0 HB VAL A 7 0.100 5.058 6.866 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.808 6.969 8.268 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.428 7.511 7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.296 7.792 6.767 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.167 5.051 7.874 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.814 5.748 6.370 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.077 4.128 6.355 1.00 0.00 H new ATOM 72 N CYS A 8 1.113 4.108 4.241 1.00 0.00 N ATOM 73 CA CYS A 8 1.518 2.741 3.908 1.00 0.00 C ATOM 74 C CYS A 8 2.897 2.425 4.542 1.00 0.00 C ATOM 75 O CYS A 8 3.894 3.042 4.155 1.00 0.00 O ATOM 76 CB CYS A 8 1.534 2.499 2.391 1.00 0.00 C ATOM 77 SG CYS A 8 1.974 0.788 2.009 1.00 0.00 S ATOM 0 H CYS A 8 1.909 4.729 4.386 1.00 0.00 H new ATOM 0 HA CYS A 8 0.776 2.060 4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.554 2.728 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.247 3.175 1.919 1.00 0.00 H new ATOM 82 N PRO A 9 2.986 1.510 5.531 1.00 0.00 N ATOM 83 CA PRO A 9 4.221 1.238 6.280 1.00 0.00 C ATOM 84 C PRO A 9 5.239 0.319 5.562 1.00 0.00 C ATOM 85 O PRO A 9 6.306 0.050 6.119 1.00 0.00 O ATOM 86 CB PRO A 9 3.733 0.627 7.600 1.00 0.00 C ATOM 87 CG PRO A 9 2.484 -0.145 7.180 1.00 0.00 C ATOM 88 CD PRO A 9 1.876 0.768 6.119 1.00 0.00 C ATOM 0 HA PRO A 9 4.792 2.158 6.409 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.483 -0.029 8.043 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.504 1.394 8.339 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.730 -1.128 6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.804 -0.304 8.017 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.352 0.187 5.360 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.146 1.446 6.562 1.00 0.00 H new ATOM 96 N LYS A 10 4.940 -0.159 4.341 1.00 0.00 N ATOM 97 CA LYS A 10 5.760 -1.082 3.517 1.00 0.00 C ATOM 98 C LYS A 10 6.273 -2.314 4.288 1.00 0.00 C ATOM 99 O LYS A 10 7.455 -2.664 4.249 1.00 0.00 O ATOM 100 CB LYS A 10 6.902 -0.317 2.815 1.00 0.00 C ATOM 101 CG LYS A 10 6.447 0.841 1.915 1.00 0.00 C ATOM 102 CD LYS A 10 7.672 1.467 1.233 1.00 0.00 C ATOM 103 CE LYS A 10 7.268 2.668 0.374 1.00 0.00 C ATOM 104 NZ LYS A 10 8.446 3.292 -0.284 1.00 0.00 N ATOM 0 H LYS A 10 4.072 0.099 3.871 1.00 0.00 H new ATOM 0 HA LYS A 10 5.097 -1.487 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.577 0.076 3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.476 -1.022 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.744 0.479 1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.923 1.592 2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.392 1.782 1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.167 0.721 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.553 2.349 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.764 3.408 0.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.135 4.102 -0.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.116 3.618 0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.912 2.593 -0.897 1.00 0.00 H new ATOM 118 N ILE A 11 5.358 -2.978 4.993 1.00 0.00 N ATOM 119 CA ILE A 11 5.611 -4.184 5.794 1.00 0.00 C ATOM 120 C ILE A 11 5.697 -5.450 4.924 1.00 0.00 C ATOM 121 O ILE A 11 5.193 -5.506 3.803 1.00 0.00 O ATOM 122 CB ILE A 11 4.538 -4.339 6.902 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.094 -4.313 6.345 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.775 -3.259 7.969 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.014 -4.605 7.393 1.00 0.00 C ATOM 0 H ILE A 11 4.382 -2.683 5.026 1.00 0.00 H new ATOM 0 HA ILE A 11 6.584 -4.061 6.270 1.00 0.00 H new ATOM 0 HB ILE A 11 4.642 -5.323 7.359 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.903 -3.334 5.905 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.013 -5.045 5.541 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.027 -3.355 8.756 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.770 -3.382 8.397 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.696 -2.273 7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.031 -4.568 6.923 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.176 -5.596 7.816 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.065 -3.859 8.186 1.00 0.00 H new ATOM 137 N LEU A 12 6.297 -6.496 5.492 1.00 0.00 N ATOM 138 CA LEU A 12 6.491 -7.831 4.895 1.00 0.00 C ATOM 139 C LEU A 12 5.220 -8.716 4.917 1.00 0.00 C ATOM 140 O LEU A 12 5.299 -9.931 4.726 1.00 0.00 O ATOM 141 CB LEU A 12 7.683 -8.528 5.586 1.00 0.00 C ATOM 142 CG LEU A 12 9.034 -7.793 5.458 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.105 -8.558 6.237 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.501 -7.676 4.004 1.00 0.00 C ATOM 0 H LEU A 12 6.685 -6.438 6.434 1.00 0.00 H new ATOM 0 HA LEU A 12 6.711 -7.687 3.837 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.451 -8.647 6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.791 -9.529 5.168 1.00 0.00 H new ATOM 0 HG LEU A 12 8.889 -6.789 5.856 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.060 -8.040 6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.820 -8.615 7.288 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.200 -9.566 5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.456 -7.151 3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.619 -8.673 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.761 -7.121 3.428 1.00 0.00 H new ATOM 156 N LYS A 13 4.039 -8.129 5.144 1.00 0.00 N ATOM 157 CA LYS A 13 2.732 -8.792 5.041 1.00 0.00 C ATOM 158 C LYS A 13 2.465 -9.248 3.599 1.00 0.00 C ATOM 159 O LYS A 13 2.322 -8.417 2.697 1.00 0.00 O ATOM 160 CB LYS A 13 1.644 -7.840 5.566 1.00 0.00 C ATOM 161 CG LYS A 13 0.292 -8.549 5.718 1.00 0.00 C ATOM 162 CD LYS A 13 -0.752 -7.616 6.351 1.00 0.00 C ATOM 163 CE LYS A 13 -2.036 -8.368 6.730 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.764 -8.871 5.537 1.00 0.00 N ATOM 0 H LYS A 13 3.963 -7.148 5.413 1.00 0.00 H new ATOM 0 HA LYS A 13 2.722 -9.692 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.951 -7.433 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.538 -6.997 4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.059 -8.884 4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.412 -9.439 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.329 -7.148 7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.993 -6.814 5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.786 -9.206 7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.688 -7.706 7.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.606 -9.401 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.056 -8.068 4.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.141 -9.497 4.988 1.00 0.00 H new ATOM 178 N LYS A 14 2.417 -10.566 3.370 1.00 0.00 N ATOM 179 CA LYS A 14 2.011 -11.156 2.087 1.00 0.00 C ATOM 180 C LYS A 14 0.521 -10.936 1.822 1.00 0.00 C ATOM 181 O LYS A 14 -0.286 -10.852 2.752 1.00 0.00 O ATOM 182 CB LYS A 14 2.356 -12.655 2.026 1.00 0.00 C ATOM 183 CG LYS A 14 3.875 -12.847 1.919 1.00 0.00 C ATOM 184 CD LYS A 14 4.319 -14.242 1.458 1.00 0.00 C ATOM 185 CE LYS A 14 3.897 -14.605 0.024 1.00 0.00 C ATOM 186 NZ LYS A 14 4.333 -13.599 -0.985 1.00 0.00 N ATOM 0 H LYS A 14 2.661 -11.260 4.076 1.00 0.00 H new ATOM 0 HA LYS A 14 2.573 -10.648 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.981 -13.158 2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.863 -13.114 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.272 -12.107 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.322 -12.642 2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.405 -14.306 1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.909 -14.984 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.315 -15.577 -0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.812 -14.704 -0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.431 -14.058 -1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.625 -12.840 -1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.248 -13.196 -0.700 1.00 0.00 H new ATOM 200 N CYS A 15 0.167 -10.868 0.545 1.00 0.00 N ATOM 201 CA CYS A 15 -1.211 -10.636 0.083 1.00 0.00 C ATOM 202 C CYS A 15 -1.583 -11.375 -1.216 1.00 0.00 C ATOM 203 O CYS A 15 -0.750 -12.034 -1.849 1.00 0.00 O ATOM 204 CB CYS A 15 -1.383 -9.123 -0.094 1.00 0.00 C ATOM 205 SG CYS A 15 -0.258 -8.420 -1.322 1.00 0.00 S ATOM 0 H CYS A 15 0.835 -10.973 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.889 -11.043 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.411 -8.912 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.219 -8.630 0.864 1.00 0.00 H new ATOM 210 N ARG A 16 -2.853 -11.240 -1.620 1.00 0.00 N ATOM 211 CA ARG A 16 -3.433 -11.641 -2.917 1.00 0.00 C ATOM 212 C ARG A 16 -4.319 -10.552 -3.549 1.00 0.00 C ATOM 213 O ARG A 16 -4.552 -10.604 -4.759 1.00 0.00 O ATOM 214 CB ARG A 16 -4.244 -12.942 -2.755 1.00 0.00 C ATOM 215 CG ARG A 16 -3.423 -14.170 -2.330 1.00 0.00 C ATOM 216 CD ARG A 16 -2.388 -14.585 -3.387 1.00 0.00 C ATOM 217 NE ARG A 16 -1.660 -15.799 -2.974 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.642 -15.882 -2.134 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.103 -14.833 -1.579 1.00 0.00 N ATOM 220 NH2 ARG A 16 -0.143 -17.045 -1.828 1.00 0.00 N ATOM 0 H ARG A 16 -3.554 -10.819 -1.010 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.595 -11.801 -3.595 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.028 -12.774 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.739 -13.164 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.912 -13.953 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.097 -15.005 -2.140 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.888 -14.764 -4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.681 -13.771 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.979 -16.677 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.466 -13.903 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.681 -14.942 -0.936 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.537 -17.893 -2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.642 -17.109 -1.180 1.00 0.00 H new ATOM 234 N ARG A 17 -4.784 -9.560 -2.775 1.00 0.00 N ATOM 235 CA ARG A 17 -5.580 -8.400 -3.236 1.00 0.00 C ATOM 236 C ARG A 17 -5.267 -7.141 -2.434 1.00 0.00 C ATOM 237 O ARG A 17 -4.722 -7.217 -1.337 1.00 0.00 O ATOM 238 CB ARG A 17 -7.087 -8.724 -3.188 1.00 0.00 C ATOM 239 CG ARG A 17 -7.600 -9.168 -1.803 1.00 0.00 C ATOM 240 CD ARG A 17 -9.130 -9.270 -1.768 1.00 0.00 C ATOM 241 NE ARG A 17 -9.639 -10.292 -2.704 1.00 0.00 N ATOM 242 CZ ARG A 17 -10.896 -10.503 -3.053 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.881 -9.800 -2.568 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.191 -11.436 -3.913 1.00 0.00 N ATOM 0 H ARG A 17 -4.612 -9.538 -1.770 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.301 -8.200 -4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.646 -7.843 -3.503 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.300 -9.512 -3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.165 -10.134 -1.547 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.266 -8.458 -1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.454 -9.512 -0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.563 -8.302 -2.018 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.942 -10.904 -3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.694 -9.057 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.838 -9.993 -2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.450 -12.007 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.163 -11.595 -4.179 1.00 0.00 H new ATOM 258 N ASP A 18 -5.650 -5.969 -2.937 1.00 0.00 N ATOM 259 CA ASP A 18 -5.346 -4.681 -2.287 1.00 0.00 C ATOM 260 C ASP A 18 -6.050 -4.526 -0.925 1.00 0.00 C ATOM 261 O ASP A 18 -5.576 -3.793 -0.056 1.00 0.00 O ATOM 262 CB ASP A 18 -5.727 -3.517 -3.214 1.00 0.00 C ATOM 263 CG ASP A 18 -5.067 -3.625 -4.597 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.817 -3.679 -4.655 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.796 -3.667 -5.614 1.00 0.00 O ATOM 0 H ASP A 18 -6.179 -5.878 -3.804 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.273 -4.663 -2.098 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.810 -3.491 -3.333 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.435 -2.576 -2.748 1.00 0.00 H new ATOM 270 N SER A 19 -7.143 -5.270 -0.712 1.00 0.00 N ATOM 271 CA SER A 19 -7.902 -5.316 0.550 1.00 0.00 C ATOM 272 C SER A 19 -7.127 -5.979 1.702 1.00 0.00 C ATOM 273 O SER A 19 -7.485 -5.813 2.868 1.00 0.00 O ATOM 274 CB SER A 19 -9.224 -6.071 0.358 1.00 0.00 C ATOM 275 OG SER A 19 -9.954 -5.551 -0.745 1.00 0.00 O ATOM 0 H SER A 19 -7.537 -5.875 -1.432 1.00 0.00 H new ATOM 0 HA SER A 19 -8.085 -4.276 0.822 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.022 -7.130 0.198 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.825 -5.995 1.264 1.00 0.00 H new ATOM 0 HG SER A 19 -10.791 -6.050 -0.848 1.00 0.00 H new ATOM 281 N ASP A 20 -6.051 -6.711 1.391 1.00 0.00 N ATOM 282 CA ASP A 20 -5.126 -7.303 2.369 1.00 0.00 C ATOM 283 C ASP A 20 -4.188 -6.275 3.029 1.00 0.00 C ATOM 284 O ASP A 20 -3.498 -6.618 3.993 1.00 0.00 O ATOM 285 CB ASP A 20 -4.267 -8.361 1.657 1.00 0.00 C ATOM 286 CG ASP A 20 -5.056 -9.586 1.176 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.938 -10.084 1.915 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.738 -10.089 0.074 1.00 0.00 O ATOM 0 H ASP A 20 -5.791 -6.914 0.426 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.736 -7.736 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.776 -7.899 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.480 -8.692 2.335 1.00 0.00 H new ATOM 293 N CYS A 21 -4.145 -5.033 2.533 1.00 0.00 N ATOM 294 CA CYS A 21 -3.159 -4.013 2.900 1.00 0.00 C ATOM 295 C CYS A 21 -3.817 -2.709 3.422 1.00 0.00 C ATOM 296 O CYS A 21 -4.939 -2.380 3.017 1.00 0.00 O ATOM 297 CB CYS A 21 -2.285 -3.753 1.663 1.00 0.00 C ATOM 298 SG CYS A 21 -1.564 -5.223 0.874 1.00 0.00 S ATOM 0 H CYS A 21 -4.818 -4.701 1.843 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.550 -4.375 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.886 -3.225 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.474 -3.084 1.950 1.00 0.00 H new ATOM 303 N PRO A 22 -3.149 -1.944 4.314 1.00 0.00 N ATOM 304 CA PRO A 22 -3.720 -0.743 4.938 1.00 0.00 C ATOM 305 C PRO A 22 -3.690 0.508 4.034 1.00 0.00 C ATOM 306 O PRO A 22 -2.980 0.558 3.029 1.00 0.00 O ATOM 307 CB PRO A 22 -2.882 -0.533 6.207 1.00 0.00 C ATOM 308 CG PRO A 22 -1.508 -1.061 5.805 1.00 0.00 C ATOM 309 CD PRO A 22 -1.853 -2.250 4.911 1.00 0.00 C ATOM 0 HA PRO A 22 -4.781 -0.887 5.142 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.842 0.518 6.494 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.292 -1.080 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.926 -0.309 5.272 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.921 -1.363 6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.094 -2.393 4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.898 -3.173 5.490 1.00 0.00 H new ATOM 317 N GLY A 23 -4.433 1.545 4.444 1.00 0.00 N ATOM 318 CA GLY A 23 -4.497 2.908 3.887 1.00 0.00 C ATOM 319 C GLY A 23 -4.296 3.044 2.369 1.00 0.00 C ATOM 320 O GLY A 23 -5.209 2.768 1.586 1.00 0.00 O ATOM 0 H GLY A 23 -5.060 1.446 5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.468 3.334 4.141 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.742 3.515 4.386 1.00 0.00 H new ATOM 324 N ALA A 24 -3.109 3.501 1.961 1.00 0.00 N ATOM 325 CA ALA A 24 -2.705 3.782 0.578 1.00 0.00 C ATOM 326 C ALA A 24 -1.762 2.717 -0.022 1.00 0.00 C ATOM 327 O ALA A 24 -1.204 2.911 -1.110 1.00 0.00 O ATOM 328 CB ALA A 24 -2.079 5.181 0.542 1.00 0.00 C ATOM 0 H ALA A 24 -2.360 3.697 2.625 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.592 3.745 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.769 5.415 -0.477 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.811 5.916 0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.211 5.208 1.200 1.00 0.00 H new ATOM 334 N CYS A 25 -1.560 1.591 0.668 1.00 0.00 N ATOM 335 CA CYS A 25 -0.880 0.441 0.096 1.00 0.00 C ATOM 336 C CYS A 25 -1.713 -0.207 -1.030 1.00 0.00 C ATOM 337 O CYS A 25 -2.930 -0.030 -1.144 1.00 0.00 O ATOM 338 CB CYS A 25 -0.614 -0.621 1.170 1.00 0.00 C ATOM 339 SG CYS A 25 0.341 -0.219 2.655 1.00 0.00 S ATOM 0 H CYS A 25 -1.864 1.458 1.633 1.00 0.00 H new ATOM 0 HA CYS A 25 0.062 0.804 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.584 -0.989 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.108 -1.453 0.680 1.00 0.00 H new ATOM 344 N ILE A 26 -1.036 -1.044 -1.807 1.00 0.00 N ATOM 345 CA ILE A 26 -1.550 -1.978 -2.813 1.00 0.00 C ATOM 346 C ILE A 26 -0.929 -3.357 -2.572 1.00 0.00 C ATOM 347 O ILE A 26 0.085 -3.476 -1.878 1.00 0.00 O ATOM 348 CB ILE A 26 -1.219 -1.489 -4.245 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.286 -1.216 -4.462 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.033 -0.228 -4.560 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.703 -1.212 -5.936 1.00 0.00 C ATOM 0 H ILE A 26 -0.019 -1.094 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.635 -2.037 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.490 -2.295 -4.927 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.539 -0.253 -4.019 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.864 -1.973 -3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.798 0.114 -5.568 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.097 -0.455 -4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.783 0.555 -3.844 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.772 -1.014 -6.011 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.482 -2.183 -6.379 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.152 -0.436 -6.468 1.00 0.00 H new ATOM 363 N CYS A 27 -1.504 -4.397 -3.171 1.00 0.00 N ATOM 364 CA CYS A 27 -0.900 -5.721 -3.233 1.00 0.00 C ATOM 365 C CYS A 27 -0.115 -5.854 -4.545 1.00 0.00 C ATOM 366 O CYS A 27 -0.692 -5.902 -5.637 1.00 0.00 O ATOM 367 CB CYS A 27 -1.980 -6.791 -3.106 1.00 0.00 C ATOM 368 SG CYS A 27 -1.301 -8.464 -3.061 1.00 0.00 S ATOM 0 H CYS A 27 -2.412 -4.341 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.205 -5.858 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.557 -6.613 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.671 -6.706 -3.945 1.00 0.00 H new ATOM 373 N ARG A 28 1.215 -5.825 -4.441 1.00 0.00 N ATOM 374 CA ARG A 28 2.151 -5.720 -5.569 1.00 0.00 C ATOM 375 C ARG A 28 2.397 -7.087 -6.224 1.00 0.00 C ATOM 376 O ARG A 28 1.954 -8.127 -5.730 1.00 0.00 O ATOM 377 CB ARG A 28 3.434 -5.032 -5.062 1.00 0.00 C ATOM 378 CG ARG A 28 3.088 -3.613 -4.571 1.00 0.00 C ATOM 379 CD ARG A 28 4.267 -2.793 -4.063 1.00 0.00 C ATOM 380 NE ARG A 28 4.885 -3.427 -2.880 1.00 0.00 N ATOM 381 CZ ARG A 28 6.142 -3.374 -2.482 1.00 0.00 C ATOM 382 NH1 ARG A 28 7.070 -2.768 -3.166 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.488 -3.928 -1.357 1.00 0.00 N ATOM 0 H ARG A 28 1.689 -5.876 -3.539 1.00 0.00 H new ATOM 0 HA ARG A 28 1.728 -5.107 -6.365 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.876 -5.612 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.174 -4.983 -5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.614 -3.069 -5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.351 -3.693 -3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.010 -2.690 -4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.932 -1.788 -3.807 1.00 0.00 H new ATOM 0 HE ARG A 28 4.258 -3.978 -2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.837 -2.310 -4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.030 -2.752 -2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.788 -4.402 -0.785 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.459 -3.889 -1.047 1.00 0.00 H new ATOM 397 N GLY A 29 3.114 -7.094 -7.348 1.00 0.00 N ATOM 398 CA GLY A 29 3.290 -8.267 -8.223 1.00 0.00 C ATOM 399 C GLY A 29 4.137 -9.393 -7.612 1.00 0.00 C ATOM 400 O GLY A 29 4.074 -10.541 -8.058 1.00 0.00 O ATOM 0 H GLY A 29 3.603 -6.266 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.308 -8.665 -8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.755 -7.944 -9.154 1.00 0.00 H new ATOM 404 N ASN A 30 4.897 -9.074 -6.564 1.00 0.00 N ATOM 405 CA ASN A 30 5.637 -10.014 -5.713 1.00 0.00 C ATOM 406 C ASN A 30 4.757 -10.762 -4.678 1.00 0.00 C ATOM 407 O ASN A 30 5.250 -11.663 -3.993 1.00 0.00 O ATOM 408 CB ASN A 30 6.794 -9.250 -5.034 1.00 0.00 C ATOM 409 CG ASN A 30 6.361 -8.180 -4.041 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.199 -7.823 -3.917 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.291 -7.629 -3.297 1.00 0.00 N ATOM 0 H ASN A 30 5.021 -8.106 -6.269 1.00 0.00 H new ATOM 0 HA ASN A 30 6.027 -10.806 -6.353 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.430 -9.968 -4.517 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.404 -8.782 -5.807 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.042 -6.908 -2.620 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.263 -7.922 -3.395 1.00 0.00 H new ATOM 418 N GLY A 31 3.471 -10.413 -4.542 1.00 0.00 N ATOM 419 CA GLY A 31 2.552 -11.004 -3.561 1.00 0.00 C ATOM 420 C GLY A 31 2.738 -10.472 -2.135 1.00 0.00 C ATOM 421 O GLY A 31 2.560 -11.222 -1.172 1.00 0.00 O ATOM 0 H GLY A 31 3.032 -9.698 -5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.527 -10.814 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.689 -12.085 -3.555 1.00 0.00 H new ATOM 425 N TYR A 32 3.117 -9.199 -1.991 1.00 0.00 N ATOM 426 CA TYR A 32 3.254 -8.474 -0.720 1.00 0.00 C ATOM 427 C TYR A 32 2.651 -7.061 -0.808 1.00 0.00 C ATOM 428 O TYR A 32 2.528 -6.476 -1.890 1.00 0.00 O ATOM 429 CB TYR A 32 4.736 -8.329 -0.364 1.00 0.00 C ATOM 430 CG TYR A 32 5.511 -9.570 0.036 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.165 -10.350 -0.937 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.693 -9.859 1.400 1.00 0.00 C ATOM 433 CE1 TYR A 32 7.009 -11.410 -0.549 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.555 -10.901 1.795 1.00 0.00 C ATOM 435 CZ TYR A 32 7.213 -11.681 0.820 1.00 0.00 C ATOM 436 OH TYR A 32 8.032 -12.698 1.209 1.00 0.00 O ATOM 0 H TYR A 32 3.348 -8.616 -2.795 1.00 0.00 H new ATOM 0 HA TYR A 32 2.722 -9.047 0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.241 -7.886 -1.222 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.811 -7.613 0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.019 -10.135 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.170 -9.280 2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.499 -12.014 -1.299 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.712 -11.103 2.844 1.00 0.00 H new ATOM 0 HH TYR A 32 8.058 -12.741 2.188 1.00 0.00 H new ATOM 446 N CYS A 33 2.314 -6.487 0.348 1.00 0.00 N ATOM 447 CA CYS A 33 1.854 -5.105 0.450 1.00 0.00 C ATOM 448 C CYS A 33 2.968 -4.077 0.153 1.00 0.00 C ATOM 449 O CYS A 33 4.164 -4.360 0.280 1.00 0.00 O ATOM 450 CB CYS A 33 1.278 -4.889 1.858 1.00 0.00 C ATOM 451 SG CYS A 33 -0.195 -5.883 2.230 1.00 0.00 S ATOM 0 H CYS A 33 2.353 -6.973 1.244 1.00 0.00 H new ATOM 0 HA CYS A 33 1.088 -4.942 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.050 -5.119 2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.029 -3.835 1.977 1.00 0.00 H new ATOM 456 N GLY A 34 2.581 -2.854 -0.218 1.00 0.00 N ATOM 457 CA GLY A 34 3.461 -1.676 -0.316 1.00 0.00 C ATOM 458 C GLY A 34 2.800 -0.476 -1.000 1.00 0.00 C ATOM 459 O GLY A 34 1.715 -0.610 -1.560 1.00 0.00 O ATOM 0 H GLY A 34 1.615 -2.645 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.778 -1.384 0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.360 -1.949 -0.868 1.00 0.00 H new TER 463 GLY A 34