USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 6 HIS : no HE2:sc= -3.15! C(o=-3.1!,f=-2.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.0249 (180deg=-0.603) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.294) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.247 8.754 -3.445 1.00 0.00 N ATOM 23 CA CYS A 3 -3.590 7.458 -3.113 1.00 0.00 C ATOM 24 C CYS A 3 -2.993 7.507 -1.705 1.00 0.00 C ATOM 25 O CYS A 3 -2.656 8.559 -1.199 1.00 0.00 O ATOM 26 CB CYS A 3 -2.482 7.296 -4.155 1.00 0.00 C ATOM 27 SG CYS A 3 -1.322 8.681 -4.028 1.00 0.00 S ATOM 0 HA CYS A 3 -4.294 6.626 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.957 6.353 -3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.912 7.259 -5.156 1.00 0.00 H new ATOM 32 N LEU A 4 -2.852 6.373 -1.076 1.00 0.00 N ATOM 33 CA LEU A 4 -2.267 6.351 0.293 1.00 0.00 C ATOM 34 C LEU A 4 -0.739 6.322 0.195 1.00 0.00 C ATOM 35 O LEU A 4 -0.191 6.023 -0.841 1.00 0.00 O ATOM 36 CB LEU A 4 -2.794 5.064 0.940 1.00 0.00 C ATOM 37 CG LEU A 4 -4.304 4.945 0.714 1.00 0.00 C ATOM 38 CD1 LEU A 4 -4.755 3.514 1.010 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.037 5.909 1.649 1.00 0.00 C ATOM 0 H LEU A 4 -3.116 5.462 -1.451 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.539 7.229 0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.285 4.199 0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.577 5.069 2.008 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.535 5.193 -0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.830 3.431 0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.234 2.824 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.523 3.266 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.112 5.825 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.804 5.660 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.718 6.930 1.441 1.00 0.00 H new ATOM 51 N PRO A 5 -0.104 6.632 1.283 1.00 0.00 N ATOM 52 CA PRO A 5 1.386 6.646 1.337 1.00 0.00 C ATOM 53 C PRO A 5 1.946 5.235 1.128 1.00 0.00 C ATOM 54 O PRO A 5 1.211 4.282 0.980 1.00 0.00 O ATOM 55 CB PRO A 5 1.674 7.127 2.758 1.00 0.00 C ATOM 56 CG PRO A 5 0.444 6.746 3.507 1.00 0.00 C ATOM 57 CD PRO A 5 -0.692 6.994 2.569 1.00 0.00 C ATOM 0 HA PRO A 5 1.838 7.271 0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.561 6.648 3.172 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.848 8.203 2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.479 5.700 3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.339 7.339 4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.561 6.381 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.020 8.033 2.590 1.00 0.00 H new ATOM 65 N HIS A 6 3.245 5.098 1.109 1.00 0.00 N ATOM 66 CA HIS A 6 3.851 3.767 0.906 1.00 0.00 C ATOM 67 C HIS A 6 4.098 3.071 2.248 1.00 0.00 C ATOM 68 O HIS A 6 4.996 2.269 2.394 1.00 0.00 O ATOM 69 CB HIS A 6 5.162 4.043 0.160 1.00 0.00 C ATOM 70 CG HIS A 6 6.047 2.827 0.191 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.416 2.916 0.389 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.774 1.490 0.055 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.911 1.667 0.366 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.953 0.757 0.165 1.00 0.00 N ATOM 0 H HIS A 6 3.910 5.862 1.227 1.00 0.00 H new ATOM 0 HA HIS A 6 3.203 3.096 0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.949 4.320 -0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.677 4.888 0.617 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.951 3.774 0.527 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.793 1.069 -0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.956 1.428 0.494 1.00 0.00 H new ATOM 82 N LEU A 7 3.300 3.365 3.225 1.00 0.00 N ATOM 83 CA LEU A 7 3.483 2.720 4.540 1.00 0.00 C ATOM 84 C LEU A 7 2.229 2.825 5.418 1.00 0.00 C ATOM 85 O LEU A 7 2.281 2.567 6.604 1.00 0.00 O ATOM 86 CB LEU A 7 4.650 3.463 5.177 1.00 0.00 C ATOM 87 CG LEU A 7 5.870 2.549 5.193 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.093 3.350 5.630 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.619 1.399 6.168 1.00 0.00 C ATOM 0 H LEU A 7 2.526 4.027 3.168 1.00 0.00 H new ATOM 0 HA LEU A 7 3.671 1.652 4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.868 4.372 4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.394 3.767 6.192 1.00 0.00 H new ATOM 0 HG LEU A 7 6.048 2.143 4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.968 2.700 5.643 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.260 4.170 4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.926 3.753 6.629 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.487 0.740 6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.448 1.800 7.167 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.743 0.835 5.848 1.00 0.00 H new ATOM 101 N LYS A 8 1.103 3.187 4.866 1.00 0.00 N ATOM 102 CA LYS A 8 -0.125 3.283 5.710 1.00 0.00 C ATOM 103 C LYS A 8 -1.146 2.232 5.275 1.00 0.00 C ATOM 104 O LYS A 8 -1.156 1.787 4.143 1.00 0.00 O ATOM 105 CB LYS A 8 -0.668 4.694 5.490 1.00 0.00 C ATOM 106 CG LYS A 8 -1.682 5.031 6.586 1.00 0.00 C ATOM 107 CD LYS A 8 -1.611 6.528 6.898 1.00 0.00 C ATOM 108 CE LYS A 8 -0.254 6.852 7.524 1.00 0.00 C ATOM 109 NZ LYS A 8 -0.388 8.245 8.033 1.00 0.00 N ATOM 0 H LYS A 8 0.979 3.418 3.880 1.00 0.00 H new ATOM 0 HA LYS A 8 0.088 3.101 6.763 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.149 5.415 5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.140 4.764 4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.688 4.763 6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.471 4.450 7.484 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.751 7.108 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.414 6.807 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.015 6.158 8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.548 6.775 6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.505 8.540 8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.608 8.884 7.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.154 8.286 8.735 1.00 0.00 H new ATOM 123 N ARG A 9 -1.998 1.824 6.172 1.00 0.00 N ATOM 124 CA ARG A 9 -3.018 0.792 5.829 1.00 0.00 C ATOM 125 C ARG A 9 -3.712 1.130 4.508 1.00 0.00 C ATOM 126 O ARG A 9 -3.992 2.275 4.215 1.00 0.00 O ATOM 127 CB ARG A 9 -4.021 0.839 6.984 1.00 0.00 C ATOM 128 CG ARG A 9 -4.779 -0.487 7.065 1.00 0.00 C ATOM 129 CD ARG A 9 -6.268 -0.244 6.805 1.00 0.00 C ATOM 130 NE ARG A 9 -6.828 -1.596 6.527 1.00 0.00 N ATOM 131 CZ ARG A 9 -8.119 -1.764 6.429 1.00 0.00 C ATOM 132 NH1 ARG A 9 -8.933 -0.832 6.842 1.00 0.00 N ATOM 133 NH2 ARG A 9 -8.594 -2.869 5.918 1.00 0.00 N ATOM 0 H ARG A 9 -2.033 2.162 7.134 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.574 -0.195 5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.500 1.029 7.923 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.722 1.661 6.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.382 -1.190 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.640 -0.938 8.048 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.751 0.215 7.668 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.418 0.428 5.960 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.201 -2.393 6.413 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.561 0.029 7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.941 -0.965 6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.957 -3.598 5.597 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.602 -3.003 5.840 1.00 0.00 H new ATOM 147 N CYS A 10 -4.005 0.133 3.715 1.00 0.00 N ATOM 148 CA CYS A 10 -4.698 0.391 2.414 1.00 0.00 C ATOM 149 C CYS A 10 -5.911 -0.534 2.274 1.00 0.00 C ATOM 150 O CYS A 10 -5.821 -1.728 2.480 1.00 0.00 O ATOM 151 CB CYS A 10 -3.669 0.114 1.304 1.00 0.00 C ATOM 152 SG CYS A 10 -2.536 -1.219 1.787 1.00 0.00 S ATOM 0 H CYS A 10 -3.796 -0.846 3.909 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.063 1.416 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.186 -0.158 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.101 1.021 1.095 1.00 0.00 H new ATOM 157 N LYS A 11 -7.049 0.012 1.936 1.00 0.00 N ATOM 158 CA LYS A 11 -8.275 -0.829 1.793 1.00 0.00 C ATOM 159 C LYS A 11 -8.308 -1.517 0.426 1.00 0.00 C ATOM 160 O LYS A 11 -9.160 -2.341 0.160 1.00 0.00 O ATOM 161 CB LYS A 11 -9.441 0.153 1.910 1.00 0.00 C ATOM 162 CG LYS A 11 -9.605 0.590 3.364 1.00 0.00 C ATOM 163 CD LYS A 11 -11.050 1.029 3.599 1.00 0.00 C ATOM 164 CE LYS A 11 -11.089 2.538 3.845 1.00 0.00 C ATOM 165 NZ LYS A 11 -12.389 2.988 3.272 1.00 0.00 N ATOM 0 H LYS A 11 -7.183 1.006 1.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.313 -1.617 2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.261 1.022 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.359 -0.315 1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.349 -0.231 4.034 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.923 1.410 3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.664 0.774 2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.468 0.499 4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.026 2.766 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.250 3.039 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.489 4.015 3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.417 2.764 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.169 2.500 3.756 1.00 0.00 H new ATOM 179 N ALA A 12 -7.398 -1.183 -0.447 1.00 0.00 N ATOM 180 CA ALA A 12 -7.401 -1.822 -1.796 1.00 0.00 C ATOM 181 C ALA A 12 -5.988 -1.853 -2.386 1.00 0.00 C ATOM 182 O ALA A 12 -5.144 -1.048 -2.048 1.00 0.00 O ATOM 183 CB ALA A 12 -8.314 -0.940 -2.648 1.00 0.00 C ATOM 0 H ALA A 12 -6.657 -0.500 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.745 -2.856 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.370 -1.344 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.312 -0.919 -2.210 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.912 0.073 -2.683 1.00 0.00 H new ATOM 189 N ASP A 13 -5.729 -2.779 -3.267 1.00 0.00 N ATOM 190 CA ASP A 13 -4.381 -2.870 -3.886 1.00 0.00 C ATOM 191 C ASP A 13 -4.012 -1.537 -4.539 1.00 0.00 C ATOM 192 O ASP A 13 -2.930 -1.018 -4.348 1.00 0.00 O ATOM 193 CB ASP A 13 -4.505 -3.968 -4.944 1.00 0.00 C ATOM 194 CG ASP A 13 -4.985 -5.263 -4.285 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.768 -5.416 -3.093 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.561 -6.083 -4.983 1.00 0.00 O ATOM 0 H ASP A 13 -6.398 -3.480 -3.585 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.604 -3.094 -3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.206 -3.662 -5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.543 -4.130 -5.429 1.00 0.00 H new ATOM 201 N ASN A 14 -4.903 -0.982 -5.315 1.00 0.00 N ATOM 202 CA ASN A 14 -4.604 0.313 -5.986 1.00 0.00 C ATOM 203 C ASN A 14 -5.049 1.497 -5.118 1.00 0.00 C ATOM 204 O ASN A 14 -5.650 2.434 -5.601 1.00 0.00 O ATOM 205 CB ASN A 14 -5.404 0.275 -7.288 1.00 0.00 C ATOM 206 CG ASN A 14 -4.662 1.067 -8.366 1.00 0.00 C ATOM 207 OD1 ASN A 14 -4.176 2.150 -8.111 1.00 0.00 O ATOM 208 ND2 ASN A 14 -4.554 0.570 -9.568 1.00 0.00 N ATOM 0 H ASN A 14 -5.825 -1.370 -5.513 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.536 0.442 -6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.544 -0.757 -7.611 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.396 0.697 -7.130 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.061 1.091 -10.293 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.962 -0.340 -9.782 1.00 0.00 H new ATOM 215 N ASP A 15 -4.753 1.472 -3.845 1.00 0.00 N ATOM 216 CA ASP A 15 -5.159 2.613 -2.974 1.00 0.00 C ATOM 217 C ASP A 15 -3.926 3.404 -2.536 1.00 0.00 C ATOM 218 O ASP A 15 -3.999 4.576 -2.233 1.00 0.00 O ATOM 219 CB ASP A 15 -5.851 1.986 -1.778 1.00 0.00 C ATOM 220 CG ASP A 15 -7.309 2.447 -1.734 1.00 0.00 C ATOM 221 OD1 ASP A 15 -8.092 1.943 -2.523 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.619 3.292 -0.910 1.00 0.00 O ATOM 0 H ASP A 15 -4.252 0.718 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.817 3.311 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.804 0.899 -1.845 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.340 2.271 -0.858 1.00 0.00 H new ATOM 227 N CYS A 16 -2.789 2.764 -2.516 1.00 0.00 N ATOM 228 CA CYS A 16 -1.531 3.459 -2.114 1.00 0.00 C ATOM 229 C CYS A 16 -1.012 4.300 -3.277 1.00 0.00 C ATOM 230 O CYS A 16 -1.479 4.191 -4.393 1.00 0.00 O ATOM 231 CB CYS A 16 -0.547 2.327 -1.829 1.00 0.00 C ATOM 232 SG CYS A 16 -1.178 1.300 -0.479 1.00 0.00 S ATOM 0 H CYS A 16 -2.676 1.781 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.674 4.122 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.404 1.721 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.427 2.737 -1.563 1.00 0.00 H new ATOM 237 N CYS A 17 -0.037 5.124 -3.031 1.00 0.00 N ATOM 238 CA CYS A 17 0.525 5.953 -4.126 1.00 0.00 C ATOM 239 C CYS A 17 1.532 5.116 -4.918 1.00 0.00 C ATOM 240 O CYS A 17 1.986 5.507 -5.976 1.00 0.00 O ATOM 241 CB CYS A 17 1.210 7.128 -3.431 1.00 0.00 C ATOM 242 SG CYS A 17 -0.034 8.127 -2.573 1.00 0.00 S ATOM 0 H CYS A 17 0.395 5.259 -2.117 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.232 6.303 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.952 6.763 -2.721 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.741 7.738 -4.162 1.00 0.00 H new ATOM 247 N GLY A 18 1.872 3.953 -4.420 1.00 0.00 N ATOM 248 CA GLY A 18 2.830 3.084 -5.152 1.00 0.00 C ATOM 249 C GLY A 18 2.044 2.021 -5.916 1.00 0.00 C ATOM 250 O GLY A 18 2.594 1.255 -6.682 1.00 0.00 O ATOM 0 H GLY A 18 1.526 3.573 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.429 3.679 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.522 2.613 -4.454 1.00 0.00 H new ATOM 254 N LYS A 19 0.755 1.964 -5.706 1.00 0.00 N ATOM 255 CA LYS A 19 -0.072 0.950 -6.412 1.00 0.00 C ATOM 256 C LYS A 19 0.364 -0.450 -5.983 1.00 0.00 C ATOM 257 O LYS A 19 0.109 -1.430 -6.654 1.00 0.00 O ATOM 258 CB LYS A 19 0.204 1.175 -7.899 1.00 0.00 C ATOM 259 CG LYS A 19 -1.119 1.279 -8.658 1.00 0.00 C ATOM 260 CD LYS A 19 -0.865 1.071 -10.154 1.00 0.00 C ATOM 261 CE LYS A 19 -1.577 2.167 -10.950 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.479 2.988 -11.532 1.00 0.00 N ATOM 0 H LYS A 19 0.241 2.578 -5.074 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.135 1.041 -6.187 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.786 2.086 -8.037 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.799 0.353 -8.297 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.822 0.532 -8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.573 2.255 -8.487 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.205 1.095 -10.359 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.226 0.090 -10.462 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.209 1.742 -11.730 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.222 2.767 -10.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.885 3.763 -12.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.102 3.384 -10.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.114 2.391 -12.143 1.00 0.00 H new ATOM 276 N LYS A 20 1.016 -0.540 -4.860 1.00 0.00 N ATOM 277 CA LYS A 20 1.473 -1.863 -4.361 1.00 0.00 C ATOM 278 C LYS A 20 1.132 -1.993 -2.881 1.00 0.00 C ATOM 279 O LYS A 20 1.999 -1.987 -2.027 1.00 0.00 O ATOM 280 CB LYS A 20 2.988 -1.870 -4.565 1.00 0.00 C ATOM 281 CG LYS A 20 3.416 -3.211 -5.165 1.00 0.00 C ATOM 282 CD LYS A 20 4.816 -3.570 -4.666 1.00 0.00 C ATOM 283 CE LYS A 20 5.713 -3.902 -5.860 1.00 0.00 C ATOM 284 NZ LYS A 20 5.091 -5.103 -6.482 1.00 0.00 N ATOM 0 H LYS A 20 1.253 0.252 -4.263 1.00 0.00 H new ATOM 0 HA LYS A 20 0.996 -2.693 -4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.280 -1.054 -5.226 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.494 -1.707 -3.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.707 -3.990 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.410 -3.153 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.237 -2.738 -4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.765 -4.422 -3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.758 -3.071 -6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.735 -4.106 -5.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.830 -5.690 -6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.596 -5.655 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.412 -4.804 -7.211 1.00 0.00 H new ATOM 298 N CYS A 21 -0.126 -2.105 -2.566 1.00 0.00 N ATOM 299 CA CYS A 21 -0.516 -2.231 -1.143 1.00 0.00 C ATOM 300 C CYS A 21 -0.249 -3.664 -0.679 1.00 0.00 C ATOM 301 O CYS A 21 -0.576 -4.614 -1.361 1.00 0.00 O ATOM 302 CB CYS A 21 -2.019 -1.933 -1.131 1.00 0.00 C ATOM 303 SG CYS A 21 -2.789 -2.627 0.360 1.00 0.00 S ATOM 0 H CYS A 21 -0.897 -2.114 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 21 0.036 -1.563 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.183 -0.856 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.487 -2.355 -2.020 1.00 0.00 H new ATOM 308 N LYS A 22 0.338 -3.832 0.470 1.00 0.00 N ATOM 309 CA LYS A 22 0.613 -5.210 0.957 1.00 0.00 C ATOM 310 C LYS A 22 -0.660 -5.819 1.543 1.00 0.00 C ATOM 311 O LYS A 22 -1.624 -5.128 1.802 1.00 0.00 O ATOM 312 CB LYS A 22 1.687 -5.049 2.032 1.00 0.00 C ATOM 313 CG LYS A 22 2.896 -5.915 1.672 1.00 0.00 C ATOM 314 CD LYS A 22 2.800 -7.255 2.403 1.00 0.00 C ATOM 315 CE LYS A 22 3.439 -8.351 1.546 1.00 0.00 C ATOM 316 NZ LYS A 22 4.887 -8.011 1.504 1.00 0.00 N ATOM 0 H LYS A 22 0.638 -3.080 1.090 1.00 0.00 H new ATOM 0 HA LYS A 22 0.944 -5.875 0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.985 -4.003 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.292 -5.342 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.932 -6.078 0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.818 -5.403 1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.304 -7.192 3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.757 -7.498 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.278 -9.337 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.009 -8.370 0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.433 -8.851 1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.045 -7.251 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.196 -7.693 2.445 1.00 0.00 H new ATOM 330 N ARG A 23 -0.661 -7.109 1.749 1.00 0.00 N ATOM 331 CA ARG A 23 -1.861 -7.802 2.312 1.00 0.00 C ATOM 332 C ARG A 23 -1.454 -9.116 2.978 1.00 0.00 C ATOM 333 O ARG A 23 -0.287 -9.441 3.073 1.00 0.00 O ATOM 334 CB ARG A 23 -2.767 -8.075 1.110 1.00 0.00 C ATOM 335 CG ARG A 23 -2.329 -9.356 0.384 1.00 0.00 C ATOM 336 CD ARG A 23 -0.829 -9.300 0.081 1.00 0.00 C ATOM 337 NE ARG A 23 -0.649 -8.043 -0.699 1.00 0.00 N ATOM 338 CZ ARG A 23 0.498 -7.775 -1.263 1.00 0.00 C ATOM 339 NH1 ARG A 23 1.473 -8.644 -1.216 1.00 0.00 N ATOM 340 NH2 ARG A 23 0.669 -6.635 -1.877 1.00 0.00 N ATOM 0 H ARG A 23 0.129 -7.722 1.549 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.359 -7.200 3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.801 -8.174 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.732 -7.230 0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.552 -10.227 1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.892 -9.469 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.240 -9.285 0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.507 -10.171 -0.491 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.426 -7.389 -0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.339 -9.535 -0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.367 -8.431 -1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.092 -5.957 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.564 -6.423 -2.318 1.00 0.00 H new ATOM 438 N LYS A 30 -3.542 -4.695 3.183 1.00 0.00 N ATOM 439 CA LYS A 30 -2.976 -4.637 4.565 1.00 0.00 C ATOM 440 C LYS A 30 -2.363 -3.260 4.794 1.00 0.00 C ATOM 441 O LYS A 30 -2.904 -2.422 5.492 1.00 0.00 O ATOM 442 CB LYS A 30 -1.883 -5.692 4.672 1.00 0.00 C ATOM 443 CG LYS A 30 -2.439 -6.972 5.320 1.00 0.00 C ATOM 444 CD LYS A 30 -3.857 -7.263 4.810 1.00 0.00 C ATOM 445 CE LYS A 30 -4.876 -6.944 5.909 1.00 0.00 C ATOM 446 NZ LYS A 30 -6.055 -7.801 5.598 1.00 0.00 N ATOM 0 HA LYS A 30 -3.755 -4.817 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.489 -5.919 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.053 -5.307 5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.785 -7.814 5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.452 -6.861 6.404 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.065 -6.665 3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.941 -8.309 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.474 -7.168 6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.143 -5.887 5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.798 -7.640 6.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.419 -7.561 4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.771 -8.801 5.615 1.00 0.00 H new ATOM 460 N ARG A 31 -1.231 -3.022 4.193 1.00 0.00 N ATOM 461 CA ARG A 31 -0.557 -1.703 4.360 1.00 0.00 C ATOM 462 C ARG A 31 0.296 -1.383 3.132 1.00 0.00 C ATOM 463 O ARG A 31 0.920 -2.250 2.554 1.00 0.00 O ATOM 464 CB ARG A 31 0.334 -1.871 5.592 1.00 0.00 C ATOM 465 CG ARG A 31 -0.256 -1.093 6.769 1.00 0.00 C ATOM 466 CD ARG A 31 0.871 -0.669 7.714 1.00 0.00 C ATOM 467 NE ARG A 31 0.209 0.170 8.752 1.00 0.00 N ATOM 468 CZ ARG A 31 -0.467 -0.394 9.716 1.00 0.00 C ATOM 469 NH1 ARG A 31 0.162 -0.930 10.727 1.00 0.00 N ATOM 470 NH2 ARG A 31 -1.770 -0.420 9.668 1.00 0.00 N ATOM 0 H ARG A 31 -0.742 -3.685 3.592 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.271 -0.888 4.474 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.420 -2.927 5.849 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.340 -1.513 5.376 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.792 -0.215 6.407 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.979 -1.711 7.302 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.359 -1.536 8.160 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.640 -0.107 7.184 1.00 0.00 H new ATOM 0 HE ARG A 31 0.284 1.186 8.709 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.181 -0.908 10.763 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.366 -1.371 11.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.260 -0.000 8.878 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.299 -0.860 10.420 1.00 0.00 H new ATOM 484 N CYS A 32 0.334 -0.144 2.732 1.00 0.00 N ATOM 485 CA CYS A 32 1.156 0.232 1.541 1.00 0.00 C ATOM 486 C CYS A 32 2.606 -0.229 1.732 1.00 0.00 C ATOM 487 O CYS A 32 3.302 0.234 2.613 1.00 0.00 O ATOM 488 CB CYS A 32 1.084 1.758 1.477 1.00 0.00 C ATOM 489 SG CYS A 32 -0.629 2.274 1.202 1.00 0.00 S ATOM 0 H CYS A 32 -0.167 0.626 3.175 1.00 0.00 H new ATOM 0 HA CYS A 32 0.793 -0.233 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.460 2.189 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.720 2.129 0.673 1.00 0.00 H new ATOM 494 N ARG A 33 3.070 -1.135 0.911 1.00 0.00 N ATOM 495 CA ARG A 33 4.477 -1.615 1.051 1.00 0.00 C ATOM 496 C ARG A 33 5.075 -1.914 -0.326 1.00 0.00 C ATOM 497 O ARG A 33 5.524 -3.031 -0.525 1.00 0.00 O ATOM 498 CB ARG A 33 4.386 -2.897 1.882 1.00 0.00 C ATOM 499 CG ARG A 33 3.933 -2.556 3.302 1.00 0.00 C ATOM 500 CD ARG A 33 4.165 -3.764 4.214 1.00 0.00 C ATOM 501 NE ARG A 33 3.034 -3.740 5.183 1.00 0.00 N ATOM 502 CZ ARG A 33 3.273 -3.836 6.461 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.047 -2.965 7.048 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.741 -4.805 7.154 1.00 0.00 N ATOM 505 OXT ARG A 33 5.072 -1.021 -1.157 1.00 0.00 O ATOM 0 H ARG A 33 2.538 -1.562 0.153 1.00 0.00 H new ATOM 0 HA ARG A 33 5.117 -0.870 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.683 -3.592 1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.355 -3.395 1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.486 -1.694 3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.878 -2.283 3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.176 -4.693 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.125 -3.693 4.726 1.00 0.00 H new ATOM 0 HE ARG A 33 2.075 -3.649 4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.466 -2.208 6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.234 -3.041 8.048 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.138 -5.488 6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.928 -4.880 8.154 1.00 0.00 H new