USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 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 NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 155:sc= 0.0131 (180deg=-0.00908) USER MOD Single : A 1 SER OG : rot 180:sc= 0.337 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.16) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.337 K(o=0.34,f=-3.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.531 0.614 -1.337 1.00 0.00 N ATOM 2 CA SER A 1 3.074 1.923 -1.841 1.00 0.00 C ATOM 3 C SER A 1 2.656 1.875 -3.315 1.00 0.00 C ATOM 4 O SER A 1 3.471 1.511 -4.169 1.00 0.00 O ATOM 5 CB SER A 1 4.205 2.951 -1.700 1.00 0.00 C ATOM 6 OG SER A 1 4.627 3.045 -0.351 1.00 0.00 O ATOM 0 H1 SER A 1 4.174 0.757 -0.532 1.00 0.00 H new ATOM 0 HA SER A 1 2.204 2.203 -1.247 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.046 2.663 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.864 3.926 -2.049 1.00 0.00 H new ATOM 0 HG SER A 1 5.349 3.703 -0.279 1.00 0.00 H new ATOM 12 N GLY A 2 1.413 2.246 -3.628 1.00 0.00 N ATOM 13 CA GLY A 2 0.922 2.379 -5.009 1.00 0.00 C ATOM 14 C GLY A 2 0.979 3.824 -5.522 1.00 0.00 C ATOM 15 O GLY A 2 1.025 4.773 -4.736 1.00 0.00 O ATOM 0 H GLY A 2 0.708 2.466 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.516 1.742 -5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.106 2.020 -5.061 1.00 0.00 H new ATOM 19 N SER A 3 0.930 4.000 -6.844 1.00 0.00 N ATOM 20 CA SER A 3 0.955 5.307 -7.523 1.00 0.00 C ATOM 21 C SER A 3 -0.239 6.191 -7.137 1.00 0.00 C ATOM 22 O SER A 3 -0.065 7.294 -6.614 1.00 0.00 O ATOM 23 CB SER A 3 1.029 5.111 -9.044 1.00 0.00 C ATOM 24 OG SER A 3 0.019 4.219 -9.502 1.00 0.00 O ATOM 0 H SER A 3 0.870 3.217 -7.495 1.00 0.00 H new ATOM 0 HA SER A 3 1.850 5.833 -7.190 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.919 6.074 -9.542 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.010 4.722 -9.315 1.00 0.00 H new ATOM 0 HG SER A 3 0.090 4.115 -10.474 1.00 0.00 H new ATOM 30 N ASP A 4 -1.462 5.699 -7.352 1.00 0.00 N ATOM 31 CA ASP A 4 -2.716 6.316 -6.890 1.00 0.00 C ATOM 32 C ASP A 4 -2.949 6.139 -5.372 1.00 0.00 C ATOM 33 O ASP A 4 -3.659 6.933 -4.752 1.00 0.00 O ATOM 34 CB ASP A 4 -3.872 5.704 -7.693 1.00 0.00 C ATOM 35 CG ASP A 4 -5.217 6.394 -7.405 1.00 0.00 C ATOM 36 OD1 ASP A 4 -5.385 7.578 -7.786 1.00 0.00 O ATOM 37 OD2 ASP A 4 -6.125 5.745 -6.830 1.00 0.00 O ATOM 0 H ASP A 4 -1.615 4.833 -7.868 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.656 7.391 -7.057 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.650 5.777 -8.758 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.953 4.643 -7.457 1.00 0.00 H new ATOM 42 N GLY A 5 -2.330 5.118 -4.761 1.00 0.00 N ATOM 43 CA GLY A 5 -2.463 4.776 -3.339 1.00 0.00 C ATOM 44 C GLY A 5 -1.815 5.790 -2.389 1.00 0.00 C ATOM 45 O GLY A 5 -2.453 6.229 -1.429 1.00 0.00 O ATOM 0 H GLY A 5 -1.703 4.488 -5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.522 4.690 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.016 3.797 -3.168 1.00 0.00 H new ATOM 49 N GLY A 6 -0.562 6.178 -2.656 1.00 0.00 N ATOM 50 CA GLY A 6 0.235 7.099 -1.832 1.00 0.00 C ATOM 51 C GLY A 6 1.421 6.430 -1.125 1.00 0.00 C ATOM 52 O GLY A 6 1.701 5.244 -1.317 1.00 0.00 O ATOM 0 H GLY A 6 -0.057 5.849 -3.479 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.608 7.906 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.413 7.554 -1.083 1.00 0.00 H new ATOM 56 N VAL A 7 2.113 7.197 -0.274 1.00 0.00 N ATOM 57 CA VAL A 7 3.178 6.703 0.622 1.00 0.00 C ATOM 58 C VAL A 7 2.589 5.764 1.673 1.00 0.00 C ATOM 59 O VAL A 7 1.996 6.210 2.659 1.00 0.00 O ATOM 60 CB VAL A 7 3.946 7.847 1.318 1.00 0.00 C ATOM 61 CG1 VAL A 7 5.101 7.313 2.180 1.00 0.00 C ATOM 62 CG2 VAL A 7 4.561 8.803 0.285 1.00 0.00 C ATOM 0 H VAL A 7 1.949 8.200 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 7 3.891 6.163 -0.001 1.00 0.00 H new ATOM 0 HB VAL A 7 3.219 8.365 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.618 8.148 2.654 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.705 6.649 2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.801 6.763 1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.097 9.600 0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.254 8.253 -0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.770 9.235 -0.328 1.00 0.00 H new ATOM 72 N CYS A 8 2.746 4.459 1.469 1.00 0.00 N ATOM 73 CA CYS A 8 2.444 3.462 2.483 1.00 0.00 C ATOM 74 C CYS A 8 3.664 3.237 3.403 1.00 0.00 C ATOM 75 O CYS A 8 4.766 3.014 2.894 1.00 0.00 O ATOM 76 CB CYS A 8 2.060 2.151 1.803 1.00 0.00 C ATOM 77 SG CYS A 8 1.349 0.970 2.965 1.00 0.00 S ATOM 0 H CYS A 8 3.087 4.065 0.592 1.00 0.00 H new ATOM 0 HA CYS A 8 1.613 3.817 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.344 2.352 1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.942 1.713 1.335 1.00 0.00 H new ATOM 82 N PRO A 9 3.510 3.262 4.739 1.00 0.00 N ATOM 83 CA PRO A 9 4.543 2.808 5.673 1.00 0.00 C ATOM 84 C PRO A 9 4.732 1.283 5.518 1.00 0.00 C ATOM 85 O PRO A 9 3.996 0.479 6.098 1.00 0.00 O ATOM 86 CB PRO A 9 4.075 3.257 7.064 1.00 0.00 C ATOM 87 CG PRO A 9 2.558 3.392 6.917 1.00 0.00 C ATOM 88 CD PRO A 9 2.369 3.808 5.459 1.00 0.00 C ATOM 0 HA PRO A 9 5.528 3.235 5.486 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.339 2.527 7.829 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.534 4.202 7.354 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.050 2.452 7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.155 4.138 7.601 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.432 3.419 5.060 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.330 4.893 5.364 1.00 0.00 H new ATOM 96 N LYS A 10 5.688 0.897 4.662 1.00 0.00 N ATOM 97 CA LYS A 10 5.929 -0.463 4.149 1.00 0.00 C ATOM 98 C LYS A 10 6.098 -1.518 5.248 1.00 0.00 C ATOM 99 O LYS A 10 6.827 -1.314 6.224 1.00 0.00 O ATOM 100 CB LYS A 10 7.160 -0.466 3.224 1.00 0.00 C ATOM 101 CG LYS A 10 6.999 0.441 1.992 1.00 0.00 C ATOM 102 CD LYS A 10 8.235 0.366 1.087 1.00 0.00 C ATOM 103 CE LYS A 10 8.092 1.342 -0.086 1.00 0.00 C ATOM 104 NZ LYS A 10 9.299 1.333 -0.953 1.00 0.00 N ATOM 0 H LYS A 10 6.357 1.567 4.284 1.00 0.00 H new ATOM 0 HA LYS A 10 5.034 -0.742 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.033 -0.144 3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.354 -1.486 2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.114 0.143 1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.841 1.471 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.130 0.605 1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.359 -0.650 0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.216 1.076 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.925 2.349 0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.169 2.004 -1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.130 1.611 -0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.444 0.377 -1.337 1.00 0.00 H new ATOM 118 N ILE A 11 5.465 -2.669 5.028 1.00 0.00 N ATOM 119 CA ILE A 11 5.529 -3.894 5.842 1.00 0.00 C ATOM 120 C ILE A 11 5.598 -5.137 4.940 1.00 0.00 C ATOM 121 O ILE A 11 5.015 -5.156 3.855 1.00 0.00 O ATOM 122 CB ILE A 11 4.327 -3.981 6.820 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.956 -3.844 6.107 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.481 -2.938 7.940 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.746 -4.047 7.030 1.00 0.00 C ATOM 0 H ILE A 11 4.850 -2.784 4.222 1.00 0.00 H new ATOM 0 HA ILE A 11 6.439 -3.856 6.441 1.00 0.00 H new ATOM 0 HB ILE A 11 4.338 -4.979 7.259 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.892 -2.855 5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.906 -4.570 5.296 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.633 -3.007 8.621 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.403 -3.127 8.489 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.516 -1.939 7.505 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.827 -3.935 6.455 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.783 -5.046 7.464 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.768 -3.304 7.827 1.00 0.00 H new ATOM 137 N LEU A 12 6.261 -6.203 5.399 1.00 0.00 N ATOM 138 CA LEU A 12 6.389 -7.492 4.690 1.00 0.00 C ATOM 139 C LEU A 12 5.145 -8.386 4.903 1.00 0.00 C ATOM 140 O LEU A 12 5.238 -9.595 5.122 1.00 0.00 O ATOM 141 CB LEU A 12 7.716 -8.188 5.088 1.00 0.00 C ATOM 142 CG LEU A 12 9.022 -7.627 4.483 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.033 -7.691 2.955 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.357 -6.198 4.916 1.00 0.00 C ATOM 0 H LEU A 12 6.739 -6.199 6.300 1.00 0.00 H new ATOM 0 HA LEU A 12 6.432 -7.303 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.804 -8.150 6.174 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.641 -9.240 4.811 1.00 0.00 H new ATOM 0 HG LEU A 12 9.792 -8.285 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.973 -7.285 2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.932 -8.728 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.202 -7.106 2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.289 -5.884 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.553 -5.528 4.612 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.469 -6.163 6.000 1.00 0.00 H new ATOM 156 N LYS A 13 3.952 -7.783 4.830 1.00 0.00 N ATOM 157 CA LYS A 13 2.650 -8.461 4.878 1.00 0.00 C ATOM 158 C LYS A 13 2.311 -9.060 3.506 1.00 0.00 C ATOM 159 O LYS A 13 2.161 -8.319 2.532 1.00 0.00 O ATOM 160 CB LYS A 13 1.587 -7.460 5.360 1.00 0.00 C ATOM 161 CG LYS A 13 0.268 -8.162 5.707 1.00 0.00 C ATOM 162 CD LYS A 13 -0.753 -7.173 6.290 1.00 0.00 C ATOM 163 CE LYS A 13 -1.964 -7.896 6.897 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.754 -8.631 5.876 1.00 0.00 N ATOM 0 H LYS A 13 3.863 -6.772 4.732 1.00 0.00 H new ATOM 0 HA LYS A 13 2.680 -9.292 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.958 -6.928 6.236 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.410 -6.714 4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.144 -8.629 4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.456 -8.960 6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.273 -6.563 7.055 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.090 -6.494 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.622 -8.595 7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.606 -7.169 7.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.614 -9.017 6.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.018 -7.982 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.183 -9.410 5.490 1.00 0.00 H new ATOM 178 N LYS A 14 2.219 -10.391 3.414 1.00 0.00 N ATOM 179 CA LYS A 14 1.757 -11.102 2.211 1.00 0.00 C ATOM 180 C LYS A 14 0.299 -10.758 1.907 1.00 0.00 C ATOM 181 O LYS A 14 -0.512 -10.568 2.820 1.00 0.00 O ATOM 182 CB LYS A 14 1.900 -12.625 2.386 1.00 0.00 C ATOM 183 CG LYS A 14 3.366 -13.077 2.385 1.00 0.00 C ATOM 184 CD LYS A 14 3.476 -14.603 2.486 1.00 0.00 C ATOM 185 CE LYS A 14 4.950 -15.022 2.457 1.00 0.00 C ATOM 186 NZ LYS A 14 5.102 -16.497 2.543 1.00 0.00 N ATOM 0 H LYS A 14 2.466 -11.015 4.182 1.00 0.00 H new ATOM 0 HA LYS A 14 2.381 -10.782 1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.430 -12.926 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.365 -13.132 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.854 -12.734 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.892 -12.616 3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.008 -14.950 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.940 -15.071 1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.413 -14.661 1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.479 -14.552 3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.112 -16.744 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.682 -16.838 3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.619 -16.943 1.738 1.00 0.00 H new ATOM 200 N CYS A 15 -0.036 -10.724 0.624 1.00 0.00 N ATOM 201 CA CYS A 15 -1.398 -10.482 0.130 1.00 0.00 C ATOM 202 C CYS A 15 -1.745 -11.265 -1.149 1.00 0.00 C ATOM 203 O CYS A 15 -0.862 -11.764 -1.852 1.00 0.00 O ATOM 204 CB CYS A 15 -1.548 -8.977 -0.110 1.00 0.00 C ATOM 205 SG CYS A 15 -0.414 -8.322 -1.363 1.00 0.00 S ATOM 0 H CYS A 15 0.642 -10.866 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.098 -10.841 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.573 -8.767 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.381 -8.450 0.829 1.00 0.00 H new ATOM 210 N ARG A 16 -3.042 -11.327 -1.479 1.00 0.00 N ATOM 211 CA ARG A 16 -3.628 -11.830 -2.743 1.00 0.00 C ATOM 212 C ARG A 16 -4.500 -10.778 -3.455 1.00 0.00 C ATOM 213 O ARG A 16 -4.792 -10.925 -4.643 1.00 0.00 O ATOM 214 CB ARG A 16 -4.489 -13.083 -2.466 1.00 0.00 C ATOM 215 CG ARG A 16 -3.797 -14.302 -1.826 1.00 0.00 C ATOM 216 CD ARG A 16 -2.794 -15.029 -2.736 1.00 0.00 C ATOM 217 NE ARG A 16 -1.500 -14.329 -2.775 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.333 -14.762 -3.201 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.177 -15.930 -3.759 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.713 -14.002 -3.054 1.00 0.00 N ATOM 0 H ARG A 16 -3.763 -11.008 -0.832 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.792 -12.073 -3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.313 -12.787 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.927 -13.404 -3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.277 -13.975 -0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.562 -15.012 -1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.648 -16.048 -2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.201 -15.101 -3.745 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.509 -13.372 -2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.979 -16.549 -3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.747 -16.225 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.620 -13.086 -2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.626 -14.322 -3.379 1.00 0.00 H new ATOM 234 N ARG A 17 -4.914 -9.726 -2.736 1.00 0.00 N ATOM 235 CA ARG A 17 -5.825 -8.634 -3.144 1.00 0.00 C ATOM 236 C ARG A 17 -5.441 -7.336 -2.428 1.00 0.00 C ATOM 237 O ARG A 17 -4.775 -7.379 -1.398 1.00 0.00 O ATOM 238 CB ARG A 17 -7.284 -9.036 -2.821 1.00 0.00 C ATOM 239 CG ARG A 17 -7.456 -9.419 -1.342 1.00 0.00 C ATOM 240 CD ARG A 17 -8.885 -9.720 -0.900 1.00 0.00 C ATOM 241 NE ARG A 17 -8.866 -10.005 0.543 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.871 -10.222 1.366 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.113 -10.229 0.971 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.620 -10.437 2.623 1.00 0.00 N ATOM 0 H ARG A 17 -4.598 -9.601 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.739 -8.465 -4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.951 -8.208 -3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.578 -9.876 -3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.840 -10.295 -1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.068 -8.606 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.536 -8.872 -1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.283 -10.572 -1.451 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.939 -10.040 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.337 -10.062 -0.010 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.861 -10.401 1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.657 -10.436 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.386 -10.607 3.274 1.00 0.00 H new ATOM 258 N ASP A 18 -5.894 -6.180 -2.907 1.00 0.00 N ATOM 259 CA ASP A 18 -5.543 -4.883 -2.293 1.00 0.00 C ATOM 260 C ASP A 18 -6.185 -4.681 -0.907 1.00 0.00 C ATOM 261 O ASP A 18 -5.660 -3.940 -0.073 1.00 0.00 O ATOM 262 CB ASP A 18 -5.928 -3.727 -3.226 1.00 0.00 C ATOM 263 CG ASP A 18 -5.312 -3.880 -4.623 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.065 -3.928 -4.719 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.073 -3.962 -5.618 1.00 0.00 O ATOM 0 H ASP A 18 -6.506 -6.105 -3.719 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.463 -4.891 -2.145 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.013 -3.678 -3.313 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.601 -2.784 -2.788 1.00 0.00 H new ATOM 270 N SER A 19 -7.290 -5.384 -0.632 1.00 0.00 N ATOM 271 CA SER A 19 -8.022 -5.365 0.648 1.00 0.00 C ATOM 272 C SER A 19 -7.234 -5.995 1.806 1.00 0.00 C ATOM 273 O SER A 19 -7.546 -5.762 2.974 1.00 0.00 O ATOM 274 CB SER A 19 -9.352 -6.119 0.512 1.00 0.00 C ATOM 275 OG SER A 19 -10.085 -5.696 -0.631 1.00 0.00 O ATOM 0 H SER A 19 -7.718 -6.006 -1.318 1.00 0.00 H new ATOM 0 HA SER A 19 -8.186 -4.313 0.881 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.158 -7.189 0.443 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.953 -5.961 1.408 1.00 0.00 H new ATOM 0 HG SER A 19 -10.924 -6.199 -0.686 1.00 0.00 H new ATOM 281 N ASP A 20 -6.198 -6.777 1.493 1.00 0.00 N ATOM 282 CA ASP A 20 -5.264 -7.373 2.460 1.00 0.00 C ATOM 283 C ASP A 20 -4.255 -6.364 3.039 1.00 0.00 C ATOM 284 O ASP A 20 -3.552 -6.692 3.996 1.00 0.00 O ATOM 285 CB ASP A 20 -4.482 -8.483 1.742 1.00 0.00 C ATOM 286 CG ASP A 20 -5.307 -9.723 1.372 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.397 -9.962 1.951 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.839 -10.470 0.483 1.00 0.00 O ATOM 0 H ASP A 20 -5.976 -7.023 0.528 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.854 -7.750 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.047 -8.070 0.832 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.654 -8.793 2.379 1.00 0.00 H new ATOM 293 N CYS A 21 -4.165 -5.152 2.480 1.00 0.00 N ATOM 294 CA CYS A 21 -3.103 -4.179 2.764 1.00 0.00 C ATOM 295 C CYS A 21 -3.584 -2.898 3.485 1.00 0.00 C ATOM 296 O CYS A 21 -4.786 -2.599 3.479 1.00 0.00 O ATOM 297 CB CYS A 21 -2.430 -3.845 1.425 1.00 0.00 C ATOM 298 SG CYS A 21 -1.649 -5.260 0.606 1.00 0.00 S ATOM 0 H CYS A 21 -4.845 -4.812 1.801 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.403 -4.629 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.176 -3.419 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.676 -3.076 1.593 1.00 0.00 H new ATOM 303 N PRO A 22 -2.659 -2.116 4.092 1.00 0.00 N ATOM 304 CA PRO A 22 -2.939 -0.775 4.625 1.00 0.00 C ATOM 305 C PRO A 22 -3.529 0.203 3.590 1.00 0.00 C ATOM 306 O PRO A 22 -3.433 -0.016 2.381 1.00 0.00 O ATOM 307 CB PRO A 22 -1.597 -0.250 5.151 1.00 0.00 C ATOM 308 CG PRO A 22 -0.799 -1.514 5.454 1.00 0.00 C ATOM 309 CD PRO A 22 -1.277 -2.489 4.382 1.00 0.00 C ATOM 0 HA PRO A 22 -3.703 -0.847 5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.094 0.372 4.410 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.730 0.362 6.043 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.275 -1.338 5.389 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.001 -1.888 6.458 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.658 -2.421 3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.216 -3.519 4.735 1.00 0.00 H new ATOM 317 N GLY A 23 -4.082 1.325 4.068 1.00 0.00 N ATOM 318 CA GLY A 23 -4.809 2.336 3.282 1.00 0.00 C ATOM 319 C GLY A 23 -4.118 2.812 1.998 1.00 0.00 C ATOM 320 O GLY A 23 -4.691 2.734 0.908 1.00 0.00 O ATOM 0 H GLY A 23 -4.034 1.566 5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.785 1.929 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.988 3.203 3.918 1.00 0.00 H new ATOM 324 N ALA A 24 -2.891 3.327 2.131 1.00 0.00 N ATOM 325 CA ALA A 24 -2.091 3.849 1.013 1.00 0.00 C ATOM 326 C ALA A 24 -1.333 2.763 0.217 1.00 0.00 C ATOM 327 O ALA A 24 -0.855 3.024 -0.892 1.00 0.00 O ATOM 328 CB ALA A 24 -1.128 4.906 1.565 1.00 0.00 C ATOM 0 H ALA A 24 -2.417 3.395 3.031 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.778 4.289 0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.523 5.308 0.752 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.698 5.713 2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.476 4.451 2.311 1.00 0.00 H new ATOM 334 N CYS A 25 -1.217 1.545 0.754 1.00 0.00 N ATOM 335 CA CYS A 25 -0.686 0.393 0.026 1.00 0.00 C ATOM 336 C CYS A 25 -1.680 -0.173 -1.010 1.00 0.00 C ATOM 337 O CYS A 25 -2.887 0.084 -0.995 1.00 0.00 O ATOM 338 CB CYS A 25 -0.300 -0.741 1.002 1.00 0.00 C ATOM 339 SG CYS A 25 1.298 -0.716 1.858 1.00 0.00 S ATOM 0 H CYS A 25 -1.491 1.331 1.713 1.00 0.00 H new ATOM 0 HA CYS A 25 0.193 0.756 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.074 -0.783 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.352 -1.676 0.445 1.00 0.00 H new ATOM 344 N ILE A 26 -1.133 -1.026 -1.871 1.00 0.00 N ATOM 345 CA ILE A 26 -1.789 -1.949 -2.803 1.00 0.00 C ATOM 346 C ILE A 26 -1.108 -3.320 -2.659 1.00 0.00 C ATOM 347 O ILE A 26 -0.030 -3.421 -2.062 1.00 0.00 O ATOM 348 CB ILE A 26 -1.695 -1.439 -4.261 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.239 -1.157 -4.691 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.576 -0.193 -4.456 1.00 0.00 C ATOM 351 CD1 ILE A 26 -0.025 -1.284 -6.203 1.00 0.00 C ATOM 0 H ILE A 26 -0.118 -1.098 -1.944 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.850 -2.024 -2.565 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.067 -2.235 -4.906 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.039 -0.152 -4.374 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.427 -1.850 -4.176 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.497 0.151 -5.487 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.614 -0.443 -4.236 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.243 0.597 -3.783 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.018 -1.074 -6.442 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.274 -2.296 -6.522 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.667 -0.572 -6.722 1.00 0.00 H new ATOM 363 N CYS A 27 -1.692 -4.376 -3.220 1.00 0.00 N ATOM 364 CA CYS A 27 -1.032 -5.671 -3.335 1.00 0.00 C ATOM 365 C CYS A 27 -0.111 -5.678 -4.566 1.00 0.00 C ATOM 366 O CYS A 27 -0.568 -5.745 -5.712 1.00 0.00 O ATOM 367 CB CYS A 27 -2.077 -6.787 -3.346 1.00 0.00 C ATOM 368 SG CYS A 27 -1.383 -8.448 -3.152 1.00 0.00 S ATOM 0 H CYS A 27 -2.636 -4.357 -3.607 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.395 -5.853 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.793 -6.608 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.631 -6.743 -4.284 1.00 0.00 H new ATOM 373 N ARG A 28 1.193 -5.519 -4.324 1.00 0.00 N ATOM 374 CA ARG A 28 2.262 -5.455 -5.331 1.00 0.00 C ATOM 375 C ARG A 28 2.455 -6.807 -6.037 1.00 0.00 C ATOM 376 O ARG A 28 1.968 -7.853 -5.598 1.00 0.00 O ATOM 377 CB ARG A 28 3.564 -4.977 -4.632 1.00 0.00 C ATOM 378 CG ARG A 28 4.088 -3.607 -5.078 1.00 0.00 C ATOM 379 CD ARG A 28 3.053 -2.486 -4.922 1.00 0.00 C ATOM 380 NE ARG A 28 3.569 -1.167 -5.338 1.00 0.00 N ATOM 381 CZ ARG A 28 3.806 -0.715 -6.558 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.669 -1.449 -7.627 1.00 0.00 N ATOM 383 NH2 ARG A 28 4.178 0.519 -6.724 1.00 0.00 N ATOM 0 H ARG A 28 1.552 -5.427 -3.374 1.00 0.00 H new ATOM 0 HA ARG A 28 1.989 -4.745 -6.111 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.388 -4.947 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.343 -5.719 -4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.975 -3.357 -4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.397 -3.665 -6.122 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.170 -2.728 -5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.735 -2.434 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 28 3.770 -0.515 -4.580 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.366 -2.419 -7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.865 -1.053 -8.546 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.286 1.132 -5.916 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.362 0.874 -7.662 1.00 0.00 H new ATOM 397 N GLY A 29 3.217 -6.791 -7.131 1.00 0.00 N ATOM 398 CA GLY A 29 3.416 -7.934 -8.035 1.00 0.00 C ATOM 399 C GLY A 29 4.286 -9.059 -7.461 1.00 0.00 C ATOM 400 O GLY A 29 4.278 -10.180 -7.974 1.00 0.00 O ATOM 0 H GLY A 29 3.730 -5.960 -7.425 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.442 -8.345 -8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.872 -7.575 -8.958 1.00 0.00 H new ATOM 404 N ASN A 30 5.015 -8.778 -6.377 1.00 0.00 N ATOM 405 CA ASN A 30 5.796 -9.749 -5.601 1.00 0.00 C ATOM 406 C ASN A 30 4.947 -10.636 -4.657 1.00 0.00 C ATOM 407 O ASN A 30 5.482 -11.579 -4.069 1.00 0.00 O ATOM 408 CB ASN A 30 6.905 -8.997 -4.834 1.00 0.00 C ATOM 409 CG ASN A 30 6.412 -8.131 -3.682 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.237 -7.833 -3.537 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.303 -7.696 -2.822 1.00 0.00 N ATOM 0 H ASN A 30 5.081 -7.832 -6.001 1.00 0.00 H new ATOM 0 HA ASN A 30 6.238 -10.452 -6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.615 -9.726 -4.444 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.449 -8.366 -5.537 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.012 -7.112 -2.038 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.286 -7.942 -2.938 1.00 0.00 H new ATOM 418 N GLY A 31 3.648 -10.352 -4.493 1.00 0.00 N ATOM 419 CA GLY A 31 2.737 -11.080 -3.594 1.00 0.00 C ATOM 420 C GLY A 31 2.653 -10.523 -2.165 1.00 0.00 C ATOM 421 O GLY A 31 2.133 -11.196 -1.275 1.00 0.00 O ATOM 0 H GLY A 31 3.188 -9.591 -4.993 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.738 -11.073 -4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.055 -12.121 -3.544 1.00 0.00 H new ATOM 425 N TYR A 32 3.158 -9.309 -1.933 1.00 0.00 N ATOM 426 CA TYR A 32 3.127 -8.581 -0.659 1.00 0.00 C ATOM 427 C TYR A 32 2.585 -7.152 -0.851 1.00 0.00 C ATOM 428 O TYR A 32 2.451 -6.658 -1.971 1.00 0.00 O ATOM 429 CB TYR A 32 4.544 -8.500 -0.079 1.00 0.00 C ATOM 430 CG TYR A 32 5.235 -9.790 0.330 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.848 -10.617 -0.630 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.379 -10.092 1.697 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.596 -11.739 -0.225 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.155 -11.189 2.112 1.00 0.00 C ATOM 435 CZ TYR A 32 6.765 -12.021 1.146 1.00 0.00 C ATOM 436 OH TYR A 32 7.520 -13.087 1.532 1.00 0.00 O ATOM 0 H TYR A 32 3.625 -8.777 -2.668 1.00 0.00 H new ATOM 0 HA TYR A 32 2.468 -9.119 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.176 -8.005 -0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.507 -7.852 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.744 -10.390 -1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.888 -9.475 2.435 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.042 -12.385 -0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.284 -11.395 3.164 1.00 0.00 H new ATOM 0 HH TYR A 32 7.535 -13.140 2.510 1.00 0.00 H new ATOM 446 N CYS A 33 2.275 -6.467 0.248 1.00 0.00 N ATOM 447 CA CYS A 33 1.829 -5.076 0.228 1.00 0.00 C ATOM 448 C CYS A 33 2.968 -4.075 -0.064 1.00 0.00 C ATOM 449 O CYS A 33 4.134 -4.320 0.259 1.00 0.00 O ATOM 450 CB CYS A 33 1.174 -4.775 1.582 1.00 0.00 C ATOM 451 SG CYS A 33 -0.246 -5.838 1.963 1.00 0.00 S ATOM 0 H CYS A 33 2.327 -6.866 1.185 1.00 0.00 H new ATOM 0 HA CYS A 33 1.118 -4.952 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.920 -4.886 2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.850 -3.734 1.595 1.00 0.00 H new ATOM 456 N GLY A 34 2.620 -2.912 -0.622 1.00 0.00 N ATOM 457 CA GLY A 34 3.532 -1.773 -0.802 1.00 0.00 C ATOM 458 C GLY A 34 2.851 -0.534 -1.392 1.00 0.00 C ATOM 459 O GLY A 34 1.736 -0.617 -1.904 1.00 0.00 O ATOM 0 H GLY A 34 1.678 -2.730 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.971 -1.513 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.352 -2.073 -1.455 1.00 0.00 H new TER 463 GLY A 34