USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=2 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= -9.08! C(o=-9.1!,f=-13!) 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=-0.00475 K(o=-0.0047,f=-0.64) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -153:sc= -0.0485 (180deg=-1.37!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.132 9.048 -3.494 1.00 0.00 N ATOM 23 CA CYS A 3 -3.714 7.662 -3.131 1.00 0.00 C ATOM 24 C CYS A 3 -3.076 7.650 -1.739 1.00 0.00 C ATOM 25 O CYS A 3 -2.665 8.672 -1.227 1.00 0.00 O ATOM 26 CB CYS A 3 -2.692 7.263 -4.197 1.00 0.00 C ATOM 27 SG CYS A 3 -1.397 8.523 -4.300 1.00 0.00 S ATOM 0 HA CYS A 3 -4.556 6.971 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.254 6.296 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.184 7.153 -5.163 1.00 0.00 H new ATOM 32 N LEU A 4 -2.986 6.502 -1.122 1.00 0.00 N ATOM 33 CA LEU A 4 -2.370 6.433 0.232 1.00 0.00 C ATOM 34 C LEU A 4 -0.846 6.357 0.102 1.00 0.00 C ATOM 35 O LEU A 4 -0.325 6.061 -0.950 1.00 0.00 O ATOM 36 CB LEU A 4 -2.914 5.151 0.878 1.00 0.00 C ATOM 37 CG LEU A 4 -4.397 4.963 0.535 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.008 3.920 1.474 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.139 6.291 0.697 1.00 0.00 C ATOM 0 H LEU A 4 -3.312 5.611 -1.497 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.608 7.311 0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.342 4.291 0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.788 5.200 1.960 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.488 4.625 -0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.062 3.785 1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.484 2.972 1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.914 4.259 2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.192 6.152 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.049 6.635 1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.706 7.034 0.027 1.00 0.00 H new ATOM 51 N PRO A 5 -0.184 6.629 1.186 1.00 0.00 N ATOM 52 CA PRO A 5 1.305 6.594 1.214 1.00 0.00 C ATOM 53 C PRO A 5 1.808 5.160 1.045 1.00 0.00 C ATOM 54 O PRO A 5 1.035 4.225 1.024 1.00 0.00 O ATOM 55 CB PRO A 5 1.636 7.106 2.612 1.00 0.00 C ATOM 56 CG PRO A 5 0.416 6.785 3.408 1.00 0.00 C ATOM 57 CD PRO A 5 -0.745 6.985 2.487 1.00 0.00 C ATOM 0 HA PRO A 5 1.764 7.180 0.417 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.520 6.614 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.840 8.177 2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.449 5.759 3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.338 7.434 4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.588 6.348 2.753 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.105 8.014 2.506 1.00 0.00 H new ATOM 65 N HIS A 6 3.095 4.974 0.928 1.00 0.00 N ATOM 66 CA HIS A 6 3.629 3.608 0.768 1.00 0.00 C ATOM 67 C HIS A 6 3.939 2.997 2.133 1.00 0.00 C ATOM 68 O HIS A 6 4.816 2.170 2.280 1.00 0.00 O ATOM 69 CB HIS A 6 4.898 3.763 -0.072 1.00 0.00 C ATOM 70 CG HIS A 6 5.630 2.450 -0.127 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.013 2.377 -0.182 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.186 1.151 -0.124 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.350 1.075 -0.209 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.274 0.285 -0.176 1.00 0.00 N ATOM 0 H HIS A 6 3.795 5.716 0.937 1.00 0.00 H new ATOM 0 HA HIS A 6 2.915 2.940 0.286 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.642 4.090 -1.080 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.540 4.531 0.359 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.658 3.167 -0.199 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.150 0.847 -0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.367 0.713 -0.252 1.00 0.00 H new ATOM 82 N LEU A 7 3.207 3.396 3.126 1.00 0.00 N ATOM 83 CA LEU A 7 3.421 2.856 4.481 1.00 0.00 C ATOM 84 C LEU A 7 2.204 3.127 5.370 1.00 0.00 C ATOM 85 O LEU A 7 2.334 3.577 6.491 1.00 0.00 O ATOM 86 CB LEU A 7 4.651 3.585 5.013 1.00 0.00 C ATOM 87 CG LEU A 7 5.874 2.678 4.904 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.045 3.327 5.638 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.559 1.323 5.541 1.00 0.00 C ATOM 0 H LEU A 7 2.458 4.085 3.051 1.00 0.00 H new ATOM 0 HA LEU A 7 3.562 1.775 4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.815 4.502 4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.493 3.875 6.052 1.00 0.00 H new ATOM 0 HG LEU A 7 6.134 2.533 3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.922 2.684 5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.265 4.295 5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.785 3.466 6.687 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.431 0.673 5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.304 1.465 6.591 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.718 0.864 5.022 1.00 0.00 H new ATOM 101 N LYS A 8 1.026 2.858 4.886 1.00 0.00 N ATOM 102 CA LYS A 8 -0.188 3.104 5.713 1.00 0.00 C ATOM 103 C LYS A 8 -1.291 2.117 5.335 1.00 0.00 C ATOM 104 O LYS A 8 -1.499 1.819 4.175 1.00 0.00 O ATOM 105 CB LYS A 8 -0.616 4.533 5.379 1.00 0.00 C ATOM 106 CG LYS A 8 -1.743 4.964 6.317 1.00 0.00 C ATOM 107 CD LYS A 8 -1.146 5.458 7.634 1.00 0.00 C ATOM 108 CE LYS A 8 -2.273 5.740 8.631 1.00 0.00 C ATOM 109 NZ LYS A 8 -1.692 5.429 9.967 1.00 0.00 N ATOM 0 H LYS A 8 0.850 2.479 3.955 1.00 0.00 H new ATOM 0 HA LYS A 8 0.007 2.975 6.778 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.232 5.210 5.479 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.950 4.591 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.334 5.754 5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.417 4.128 6.502 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.465 4.710 8.040 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.561 6.362 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.599 6.778 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.146 5.120 8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.406 5.598 10.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.397 4.432 9.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.867 6.039 10.137 1.00 0.00 H new ATOM 123 N ARG A 9 -2.000 1.607 6.303 1.00 0.00 N ATOM 124 CA ARG A 9 -3.090 0.641 5.996 1.00 0.00 C ATOM 125 C ARG A 9 -3.892 1.127 4.788 1.00 0.00 C ATOM 126 O ARG A 9 -4.283 2.275 4.712 1.00 0.00 O ATOM 127 CB ARG A 9 -3.963 0.619 7.250 1.00 0.00 C ATOM 128 CG ARG A 9 -4.403 -0.816 7.550 1.00 0.00 C ATOM 129 CD ARG A 9 -5.896 -0.966 7.247 1.00 0.00 C ATOM 130 NE ARG A 9 -5.962 -1.945 6.127 1.00 0.00 N ATOM 131 CZ ARG A 9 -7.119 -2.360 5.690 1.00 0.00 C ATOM 132 NH1 ARG A 9 -8.178 -1.613 5.839 1.00 0.00 N ATOM 133 NH2 ARG A 9 -7.214 -3.520 5.102 1.00 0.00 N ATOM 0 H ARG A 9 -1.872 1.817 7.293 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.711 -0.351 5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.409 1.024 8.097 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.837 1.255 7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.826 -1.518 6.948 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.207 -1.057 8.595 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.442 -1.326 8.119 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.340 -0.011 6.964 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.102 -2.291 5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.101 -0.705 6.297 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.083 -1.937 5.497 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.384 -4.102 4.984 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.118 -3.846 4.760 1.00 0.00 H new ATOM 147 N CYS A 10 -4.135 0.268 3.840 1.00 0.00 N ATOM 148 CA CYS A 10 -4.905 0.691 2.635 1.00 0.00 C ATOM 149 C CYS A 10 -6.158 -0.175 2.465 1.00 0.00 C ATOM 150 O CYS A 10 -6.244 -1.271 2.983 1.00 0.00 O ATOM 151 CB CYS A 10 -3.942 0.489 1.464 1.00 0.00 C ATOM 152 SG CYS A 10 -3.779 -1.279 1.106 1.00 0.00 S ATOM 0 H CYS A 10 -3.835 -0.707 3.845 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.250 1.722 2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.309 1.016 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.967 0.913 1.705 1.00 0.00 H new ATOM 157 N LYS A 11 -7.126 0.308 1.736 1.00 0.00 N ATOM 158 CA LYS A 11 -8.370 -0.486 1.525 1.00 0.00 C ATOM 159 C LYS A 11 -8.268 -1.284 0.224 1.00 0.00 C ATOM 160 O LYS A 11 -8.973 -2.253 0.022 1.00 0.00 O ATOM 161 CB LYS A 11 -9.491 0.549 1.430 1.00 0.00 C ATOM 162 CG LYS A 11 -9.817 1.080 2.826 1.00 0.00 C ATOM 163 CD LYS A 11 -8.937 2.294 3.129 1.00 0.00 C ATOM 164 CE LYS A 11 -9.824 3.488 3.488 1.00 0.00 C ATOM 165 NZ LYS A 11 -8.889 4.510 4.035 1.00 0.00 N ATOM 0 H LYS A 11 -7.110 1.219 1.277 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.545 -1.202 2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.188 1.369 0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.378 0.099 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.870 1.357 2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.650 0.302 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.260 2.069 3.953 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.318 2.534 2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.353 3.865 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.580 3.211 4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.423 5.361 4.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.405 4.126 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.185 4.759 3.311 1.00 0.00 H new ATOM 179 N ALA A 12 -7.396 -0.884 -0.661 1.00 0.00 N ATOM 180 CA ALA A 12 -7.250 -1.620 -1.950 1.00 0.00 C ATOM 181 C ALA A 12 -5.815 -1.507 -2.472 1.00 0.00 C ATOM 182 O ALA A 12 -5.050 -0.666 -2.044 1.00 0.00 O ATOM 183 CB ALA A 12 -8.229 -0.938 -2.907 1.00 0.00 C ATOM 0 H ALA A 12 -6.779 -0.080 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.459 -2.684 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.182 -1.423 -3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.241 -1.018 -2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.962 0.114 -3.012 1.00 0.00 H new ATOM 189 N ASP A 13 -5.446 -2.357 -3.392 1.00 0.00 N ATOM 190 CA ASP A 13 -4.065 -2.318 -3.944 1.00 0.00 C ATOM 191 C ASP A 13 -3.787 -0.974 -4.624 1.00 0.00 C ATOM 192 O ASP A 13 -2.701 -0.436 -4.533 1.00 0.00 O ATOM 193 CB ASP A 13 -4.021 -3.453 -4.968 1.00 0.00 C ATOM 194 CG ASP A 13 -4.299 -4.784 -4.269 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.360 -5.360 -3.742 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.443 -5.206 -4.273 1.00 0.00 O ATOM 0 H ASP A 13 -6.047 -3.081 -3.786 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.312 -2.432 -3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.760 -3.280 -5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.045 -3.482 -5.453 1.00 0.00 H new ATOM 201 N ASN A 14 -4.754 -0.431 -5.315 1.00 0.00 N ATOM 202 CA ASN A 14 -4.535 0.873 -6.009 1.00 0.00 C ATOM 203 C ASN A 14 -4.746 2.044 -5.046 1.00 0.00 C ATOM 204 O ASN A 14 -4.509 3.187 -5.386 1.00 0.00 O ATOM 205 CB ASN A 14 -5.583 0.907 -7.122 1.00 0.00 C ATOM 206 CG ASN A 14 -5.555 -0.415 -7.890 1.00 0.00 C ATOM 207 OD1 ASN A 14 -6.286 -1.331 -7.570 1.00 0.00 O ATOM 208 ND2 ASN A 14 -4.734 -0.555 -8.894 1.00 0.00 N ATOM 0 H ASN A 14 -5.685 -0.833 -5.429 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.519 0.963 -6.393 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.574 1.073 -6.698 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.383 1.737 -7.799 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.706 -1.434 -9.411 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.120 0.214 -9.162 1.00 0.00 H new ATOM 215 N ASP A 15 -5.192 1.776 -3.850 1.00 0.00 N ATOM 216 CA ASP A 15 -5.416 2.885 -2.880 1.00 0.00 C ATOM 217 C ASP A 15 -4.103 3.591 -2.551 1.00 0.00 C ATOM 218 O ASP A 15 -4.052 4.795 -2.418 1.00 0.00 O ATOM 219 CB ASP A 15 -5.987 2.221 -1.639 1.00 0.00 C ATOM 220 CG ASP A 15 -7.361 2.815 -1.324 1.00 0.00 C ATOM 221 OD1 ASP A 15 -8.313 2.433 -1.982 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.436 3.641 -0.430 1.00 0.00 O ATOM 0 H ASP A 15 -5.410 0.842 -3.503 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.086 3.644 -3.283 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.072 1.146 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.314 2.367 -0.794 1.00 0.00 H new ATOM 227 N CYS A 16 -3.041 2.848 -2.427 1.00 0.00 N ATOM 228 CA CYS A 16 -1.722 3.463 -2.092 1.00 0.00 C ATOM 229 C CYS A 16 -1.139 4.165 -3.318 1.00 0.00 C ATOM 230 O CYS A 16 -1.548 3.927 -4.438 1.00 0.00 O ATOM 231 CB CYS A 16 -0.840 2.274 -1.709 1.00 0.00 C ATOM 232 SG CYS A 16 -1.597 1.372 -0.332 1.00 0.00 S ATOM 0 H CYS A 16 -3.027 1.835 -2.543 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.799 4.208 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.714 1.611 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.154 2.622 -1.426 1.00 0.00 H new ATOM 237 N CYS A 17 -0.190 5.032 -3.112 1.00 0.00 N ATOM 238 CA CYS A 17 0.420 5.754 -4.260 1.00 0.00 C ATOM 239 C CYS A 17 1.426 4.843 -4.964 1.00 0.00 C ATOM 240 O CYS A 17 1.905 5.147 -6.038 1.00 0.00 O ATOM 241 CB CYS A 17 1.122 6.967 -3.644 1.00 0.00 C ATOM 242 SG CYS A 17 -0.100 8.027 -2.832 1.00 0.00 S ATOM 0 H CYS A 17 0.190 5.272 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.317 6.055 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.871 6.639 -2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.648 7.527 -4.417 1.00 0.00 H new ATOM 247 N GLY A 18 1.735 3.714 -4.380 1.00 0.00 N ATOM 248 CA GLY A 18 2.688 2.785 -5.037 1.00 0.00 C ATOM 249 C GLY A 18 1.886 1.718 -5.779 1.00 0.00 C ATOM 250 O GLY A 18 2.427 0.913 -6.512 1.00 0.00 O ATOM 0 H GLY A 18 1.368 3.401 -3.481 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.330 3.328 -5.731 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.339 2.323 -4.295 1.00 0.00 H new ATOM 254 N LYS A 19 0.591 1.700 -5.581 1.00 0.00 N ATOM 255 CA LYS A 19 -0.253 0.681 -6.260 1.00 0.00 C ATOM 256 C LYS A 19 0.262 -0.710 -5.901 1.00 0.00 C ATOM 257 O LYS A 19 -0.033 -1.690 -6.559 1.00 0.00 O ATOM 258 CB LYS A 19 -0.098 0.954 -7.758 1.00 0.00 C ATOM 259 CG LYS A 19 -1.233 0.267 -8.518 1.00 0.00 C ATOM 260 CD LYS A 19 -1.263 0.766 -9.965 1.00 0.00 C ATOM 261 CE LYS A 19 -1.045 -0.413 -10.916 1.00 0.00 C ATOM 262 NZ LYS A 19 -1.230 0.152 -12.283 1.00 0.00 N ATOM 0 H LYS A 19 0.086 2.349 -4.978 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.300 0.731 -5.961 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.116 2.027 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.866 0.584 -8.109 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.094 -0.814 -8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.186 0.474 -8.032 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.219 1.245 -10.176 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.489 1.518 -10.118 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.048 -0.837 -10.796 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.758 -1.214 -10.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.096 -0.599 -12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.190 0.542 -12.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.533 0.907 -12.444 1.00 0.00 H new ATOM 276 N LYS A 20 1.028 -0.796 -4.852 1.00 0.00 N ATOM 277 CA LYS A 20 1.573 -2.108 -4.422 1.00 0.00 C ATOM 278 C LYS A 20 1.365 -2.277 -2.917 1.00 0.00 C ATOM 279 O LYS A 20 2.305 -2.401 -2.155 1.00 0.00 O ATOM 280 CB LYS A 20 3.062 -2.050 -4.761 1.00 0.00 C ATOM 281 CG LYS A 20 3.388 -3.105 -5.819 1.00 0.00 C ATOM 282 CD LYS A 20 4.620 -3.900 -5.382 1.00 0.00 C ATOM 283 CE LYS A 20 5.841 -3.420 -6.168 1.00 0.00 C ATOM 284 NZ LYS A 20 6.229 -4.578 -7.019 1.00 0.00 N ATOM 0 H LYS A 20 1.302 -0.005 -4.269 1.00 0.00 H new ATOM 0 HA LYS A 20 1.084 -2.950 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.323 -1.058 -5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.657 -2.224 -3.864 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.539 -3.775 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.573 -2.626 -6.781 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.789 -3.771 -4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.459 -4.964 -5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.602 -2.547 -6.775 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.652 -3.131 -5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.061 -4.326 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.457 -5.392 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.440 -4.826 -7.649 1.00 0.00 H new ATOM 298 N CYS A 21 0.137 -2.286 -2.481 1.00 0.00 N ATOM 299 CA CYS A 21 -0.121 -2.454 -1.028 1.00 0.00 C ATOM 300 C CYS A 21 0.009 -3.939 -0.674 1.00 0.00 C ATOM 301 O CYS A 21 -0.517 -4.791 -1.362 1.00 0.00 O ATOM 302 CB CYS A 21 -1.550 -1.968 -0.813 1.00 0.00 C ATOM 303 SG CYS A 21 -1.789 -1.571 0.936 1.00 0.00 S ATOM 0 H CYS A 21 -0.693 -2.185 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 21 0.579 -1.900 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.744 -1.089 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.258 -2.736 -1.124 1.00 0.00 H new ATOM 308 N LYS A 22 0.716 -4.268 0.371 1.00 0.00 N ATOM 309 CA LYS A 22 0.876 -5.711 0.720 1.00 0.00 C ATOM 310 C LYS A 22 -0.211 -6.169 1.692 1.00 0.00 C ATOM 311 O LYS A 22 -0.851 -5.373 2.337 1.00 0.00 O ATOM 312 CB LYS A 22 2.255 -5.812 1.373 1.00 0.00 C ATOM 313 CG LYS A 22 2.764 -7.251 1.266 1.00 0.00 C ATOM 314 CD LYS A 22 3.046 -7.799 2.666 1.00 0.00 C ATOM 315 CE LYS A 22 4.143 -8.863 2.586 1.00 0.00 C ATOM 316 NZ LYS A 22 3.752 -9.734 1.443 1.00 0.00 N ATOM 0 H LYS A 22 1.186 -3.610 0.993 1.00 0.00 H new ATOM 0 HA LYS A 22 0.787 -6.348 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.952 -5.131 0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.197 -5.512 2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.024 -7.873 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.671 -7.283 0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.356 -6.991 3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.138 -8.228 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.121 -8.410 2.421 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.208 -9.433 3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.139 -10.689 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.715 -9.786 1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.129 -9.337 0.559 1.00 0.00 H new ATOM 330 N ARG A 23 -0.405 -7.460 1.783 1.00 0.00 N ATOM 331 CA ARG A 23 -1.424 -8.053 2.687 1.00 0.00 C ATOM 332 C ARG A 23 -0.859 -9.336 3.307 1.00 0.00 C ATOM 333 O ARG A 23 0.202 -9.796 2.931 1.00 0.00 O ATOM 334 CB ARG A 23 -2.586 -8.411 1.770 1.00 0.00 C ATOM 335 CG ARG A 23 -3.775 -8.847 2.622 1.00 0.00 C ATOM 336 CD ARG A 23 -3.777 -10.373 2.775 1.00 0.00 C ATOM 337 NE ARG A 23 -4.729 -10.879 1.748 1.00 0.00 N ATOM 338 CZ ARG A 23 -5.842 -11.458 2.114 1.00 0.00 C ATOM 339 NH1 ARG A 23 -5.847 -12.729 2.416 1.00 0.00 N ATOM 340 NH2 ARG A 23 -6.948 -10.769 2.177 1.00 0.00 N ATOM 0 H ARG A 23 0.123 -8.148 1.246 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.716 -7.380 3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.858 -7.553 1.155 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.296 -9.212 1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.723 -8.375 3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.705 -8.518 2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.779 -10.783 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.090 -10.666 3.777 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.512 -10.774 0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.983 -13.268 2.366 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.715 -13.182 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.945 -9.777 1.940 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.816 -11.222 2.463 1.00 0.00 H new ATOM 438 N LYS A 30 -3.045 -4.976 3.110 1.00 0.00 N ATOM 439 CA LYS A 30 -2.818 -4.735 4.569 1.00 0.00 C ATOM 440 C LYS A 30 -2.339 -3.299 4.757 1.00 0.00 C ATOM 441 O LYS A 30 -3.061 -2.439 5.226 1.00 0.00 O ATOM 442 CB LYS A 30 -1.729 -5.704 5.055 1.00 0.00 C ATOM 443 CG LYS A 30 -2.320 -7.000 5.672 1.00 0.00 C ATOM 444 CD LYS A 30 -3.849 -7.060 5.533 1.00 0.00 C ATOM 445 CE LYS A 30 -4.349 -8.446 5.950 1.00 0.00 C ATOM 446 NZ LYS A 30 -4.816 -8.296 7.360 1.00 0.00 N ATOM 0 HA LYS A 30 -3.737 -4.893 5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.081 -5.966 4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.106 -5.204 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.877 -7.868 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.050 -7.055 6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.311 -6.293 6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.139 -6.852 4.503 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.159 -8.782 5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.554 -9.188 5.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.171 -9.210 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.024 -7.983 7.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.579 -7.590 7.400 1.00 0.00 H new ATOM 460 N ARG A 31 -1.125 -3.037 4.369 1.00 0.00 N ATOM 461 CA ARG A 31 -0.569 -1.662 4.491 1.00 0.00 C ATOM 462 C ARG A 31 0.254 -1.350 3.243 1.00 0.00 C ATOM 463 O ARG A 31 0.984 -2.188 2.749 1.00 0.00 O ATOM 464 CB ARG A 31 0.326 -1.700 5.730 1.00 0.00 C ATOM 465 CG ARG A 31 -0.042 -0.543 6.661 1.00 0.00 C ATOM 466 CD ARG A 31 0.759 -0.662 7.960 1.00 0.00 C ATOM 467 NE ARG A 31 0.933 0.739 8.435 1.00 0.00 N ATOM 468 CZ ARG A 31 1.641 0.984 9.506 1.00 0.00 C ATOM 469 NH1 ARG A 31 2.035 0.002 10.271 1.00 0.00 N ATOM 470 NH2 ARG A 31 1.957 2.213 9.811 1.00 0.00 N ATOM 0 H ARG A 31 -0.486 -3.724 3.968 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.340 -0.897 4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.206 -2.651 6.249 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.373 -1.626 5.437 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.170 0.410 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.110 -0.561 6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.229 -1.266 8.697 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.722 -1.143 7.787 1.00 0.00 H new ATOM 0 HE ARG A 31 0.499 1.508 7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.790 -0.959 10.033 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.587 0.196 11.106 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.651 2.981 9.214 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.509 2.405 10.647 1.00 0.00 H new ATOM 484 N CYS A 32 0.144 -0.162 2.720 1.00 0.00 N ATOM 485 CA CYS A 32 0.929 0.168 1.495 1.00 0.00 C ATOM 486 C CYS A 32 2.370 -0.317 1.666 1.00 0.00 C ATOM 487 O CYS A 32 3.032 0.008 2.630 1.00 0.00 O ATOM 488 CB CYS A 32 0.884 1.690 1.372 1.00 0.00 C ATOM 489 SG CYS A 32 -0.839 2.245 1.325 1.00 0.00 S ATOM 0 H CYS A 32 -0.447 0.587 3.080 1.00 0.00 H new ATOM 0 HA CYS A 32 0.525 -0.311 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.401 2.148 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.404 2.007 0.468 1.00 0.00 H new ATOM 494 N ARG A 33 2.858 -1.103 0.747 1.00 0.00 N ATOM 495 CA ARG A 33 4.252 -1.612 0.877 1.00 0.00 C ATOM 496 C ARG A 33 4.823 -1.938 -0.506 1.00 0.00 C ATOM 497 O ARG A 33 5.713 -2.769 -0.579 1.00 0.00 O ATOM 498 CB ARG A 33 4.124 -2.883 1.722 1.00 0.00 C ATOM 499 CG ARG A 33 3.994 -2.513 3.202 1.00 0.00 C ATOM 500 CD ARG A 33 4.319 -3.738 4.065 1.00 0.00 C ATOM 501 NE ARG A 33 3.053 -4.057 4.788 1.00 0.00 N ATOM 502 CZ ARG A 33 3.088 -4.785 5.873 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.019 -5.688 6.025 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.191 -4.610 6.805 1.00 0.00 N ATOM 505 OXT ARG A 33 4.358 -1.352 -1.470 1.00 0.00 O ATOM 0 H ARG A 33 2.355 -1.414 -0.084 1.00 0.00 H new ATOM 0 HA ARG A 33 4.923 -0.884 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.253 -3.456 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.996 -3.519 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.671 -1.694 3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.983 -2.164 3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.643 -4.578 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.128 -3.524 4.764 1.00 0.00 H new ATOM 0 HE ARG A 33 2.162 -3.707 4.436 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.720 -5.826 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.046 -6.256 6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.463 -3.905 6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.218 -5.178 7.652 1.00 0.00 H new