USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=1 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= -6.79! C(o=-6.8!,f=-10!) 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=-0.00612 X(o=-0.0061,f=-0.012) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.137 9.491 -2.966 1.00 0.00 N ATOM 23 CA CYS A 3 -3.632 8.092 -2.825 1.00 0.00 C ATOM 24 C CYS A 3 -3.073 7.865 -1.421 1.00 0.00 C ATOM 25 O CYS A 3 -2.735 8.799 -0.722 1.00 0.00 O ATOM 26 CB CYS A 3 -2.504 7.975 -3.855 1.00 0.00 C ATOM 27 SG CYS A 3 -1.081 8.956 -3.304 1.00 0.00 S ATOM 0 HA CYS A 3 -4.421 7.357 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.215 6.931 -3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.847 8.326 -4.828 1.00 0.00 H new ATOM 32 N LEU A 4 -2.933 6.634 -1.015 1.00 0.00 N ATOM 33 CA LEU A 4 -2.350 6.373 0.325 1.00 0.00 C ATOM 34 C LEU A 4 -0.831 6.254 0.170 1.00 0.00 C ATOM 35 O LEU A 4 -0.344 5.894 -0.884 1.00 0.00 O ATOM 36 CB LEU A 4 -2.962 5.052 0.813 1.00 0.00 C ATOM 37 CG LEU A 4 -4.475 5.053 0.580 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.105 3.861 1.302 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.079 6.350 1.122 1.00 0.00 C ATOM 0 H LEU A 4 -3.195 5.806 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.559 7.168 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.506 4.214 0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.750 4.914 1.873 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.673 4.979 -0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.182 3.863 1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.679 2.935 0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.903 3.935 2.371 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.156 6.348 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.878 6.426 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.634 7.202 0.607 1.00 0.00 H new ATOM 51 N PRO A 5 -0.133 6.579 1.214 1.00 0.00 N ATOM 52 CA PRO A 5 1.354 6.531 1.190 1.00 0.00 C ATOM 53 C PRO A 5 1.845 5.093 1.040 1.00 0.00 C ATOM 54 O PRO A 5 1.069 4.161 1.014 1.00 0.00 O ATOM 55 CB PRO A 5 1.745 7.095 2.551 1.00 0.00 C ATOM 56 CG PRO A 5 0.551 6.837 3.404 1.00 0.00 C ATOM 57 CD PRO A 5 -0.643 7.008 2.512 1.00 0.00 C ATOM 0 HA PRO A 5 1.787 7.085 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.633 6.602 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.971 8.160 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.582 5.832 3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.514 7.532 4.243 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.484 6.397 2.839 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.989 8.042 2.491 1.00 0.00 H new ATOM 65 N HIS A 6 3.130 4.908 0.927 1.00 0.00 N ATOM 66 CA HIS A 6 3.670 3.547 0.764 1.00 0.00 C ATOM 67 C HIS A 6 3.925 2.893 2.124 1.00 0.00 C ATOM 68 O HIS A 6 4.851 2.127 2.292 1.00 0.00 O ATOM 69 CB HIS A 6 4.971 3.733 -0.019 1.00 0.00 C ATOM 70 CG HIS A 6 5.715 2.429 -0.092 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.097 2.360 -0.003 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.284 1.134 -0.241 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.445 1.065 -0.098 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.378 0.274 -0.245 1.00 0.00 N ATOM 0 H HIS A 6 3.828 5.652 0.942 1.00 0.00 H new ATOM 0 HA HIS A 6 2.976 2.887 0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.752 4.094 -1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.591 4.489 0.463 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.734 3.148 0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.253 0.829 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.463 0.707 -0.060 1.00 0.00 H new ATOM 82 N LEU A 7 3.101 3.179 3.087 1.00 0.00 N ATOM 83 CA LEU A 7 3.286 2.570 4.425 1.00 0.00 C ATOM 84 C LEU A 7 2.010 2.627 5.293 1.00 0.00 C ATOM 85 O LEU A 7 2.005 2.147 6.409 1.00 0.00 O ATOM 86 CB LEU A 7 4.412 3.375 5.080 1.00 0.00 C ATOM 87 CG LEU A 7 5.752 2.655 4.894 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.810 3.320 5.772 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.608 1.186 5.300 1.00 0.00 C ATOM 0 H LEU A 7 2.305 3.811 3.004 1.00 0.00 H new ATOM 0 HA LEU A 7 3.521 1.510 4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.461 4.371 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.205 3.506 6.142 1.00 0.00 H new ATOM 0 HG LEU A 7 6.052 2.714 3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.764 2.810 5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.916 4.366 5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.506 3.259 6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.562 0.676 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.307 1.125 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.852 0.709 4.677 1.00 0.00 H new ATOM 101 N LYS A 8 0.930 3.192 4.812 1.00 0.00 N ATOM 102 CA LYS A 8 -0.310 3.242 5.649 1.00 0.00 C ATOM 103 C LYS A 8 -1.186 2.029 5.353 1.00 0.00 C ATOM 104 O LYS A 8 -0.824 1.167 4.582 1.00 0.00 O ATOM 105 CB LYS A 8 -1.043 4.517 5.230 1.00 0.00 C ATOM 106 CG LYS A 8 -0.662 5.669 6.163 1.00 0.00 C ATOM 107 CD LYS A 8 -1.934 6.397 6.606 1.00 0.00 C ATOM 108 CE LYS A 8 -1.568 7.741 7.238 1.00 0.00 C ATOM 109 NZ LYS A 8 -2.870 8.449 7.402 1.00 0.00 N ATOM 0 H LYS A 8 0.852 3.616 3.888 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.077 3.237 6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.788 4.772 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.120 4.354 5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.125 5.288 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.008 6.360 5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.591 6.554 5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.483 5.786 7.322 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.068 7.605 8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.887 8.306 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.706 9.382 7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.319 8.569 6.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.494 7.890 8.018 1.00 0.00 H new ATOM 123 N ARG A 9 -2.343 1.960 5.948 1.00 0.00 N ATOM 124 CA ARG A 9 -3.242 0.804 5.681 1.00 0.00 C ATOM 125 C ARG A 9 -3.978 1.034 4.355 1.00 0.00 C ATOM 126 O ARG A 9 -4.436 2.123 4.073 1.00 0.00 O ATOM 127 CB ARG A 9 -4.210 0.772 6.875 1.00 0.00 C ATOM 128 CG ARG A 9 -5.584 0.242 6.447 1.00 0.00 C ATOM 129 CD ARG A 9 -5.465 -1.223 6.024 1.00 0.00 C ATOM 130 NE ARG A 9 -4.764 -1.899 7.152 1.00 0.00 N ATOM 131 CZ ARG A 9 -5.275 -1.871 8.354 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.563 -1.996 8.518 1.00 0.00 N ATOM 133 NH2 ARG A 9 -4.498 -1.719 9.392 1.00 0.00 N ATOM 0 H ARG A 9 -2.704 2.651 6.605 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.713 -0.144 5.585 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.801 0.141 7.664 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.315 1.774 7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.293 0.336 7.270 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.973 0.838 5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.447 -1.664 5.850 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.902 -1.320 5.096 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.883 -2.385 6.985 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.171 -2.116 7.708 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.962 -1.974 9.456 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.491 -1.622 9.265 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.898 -1.697 10.330 1.00 0.00 H new ATOM 147 N CYS A 10 -4.087 0.026 3.532 1.00 0.00 N ATOM 148 CA CYS A 10 -4.786 0.222 2.224 1.00 0.00 C ATOM 149 C CYS A 10 -6.064 -0.611 2.156 1.00 0.00 C ATOM 150 O CYS A 10 -6.093 -1.764 2.539 1.00 0.00 O ATOM 151 CB CYS A 10 -3.828 -0.228 1.097 1.00 0.00 C ATOM 152 SG CYS A 10 -2.242 -0.839 1.740 1.00 0.00 S ATOM 0 H CYS A 10 -3.729 -0.914 3.703 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.057 1.272 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.305 -1.012 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.646 0.609 0.423 1.00 0.00 H new ATOM 157 N LYS A 11 -7.115 -0.037 1.639 1.00 0.00 N ATOM 158 CA LYS A 11 -8.390 -0.789 1.504 1.00 0.00 C ATOM 159 C LYS A 11 -8.424 -1.459 0.125 1.00 0.00 C ATOM 160 O LYS A 11 -9.247 -2.310 -0.149 1.00 0.00 O ATOM 161 CB LYS A 11 -9.491 0.267 1.620 1.00 0.00 C ATOM 162 CG LYS A 11 -10.088 0.234 3.028 1.00 0.00 C ATOM 163 CD LYS A 11 -11.615 0.195 2.931 1.00 0.00 C ATOM 164 CE LYS A 11 -12.186 1.566 3.300 1.00 0.00 C ATOM 165 NZ LYS A 11 -13.394 1.269 4.118 1.00 0.00 N ATOM 0 H LYS A 11 -7.144 0.926 1.303 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.509 -1.569 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.084 1.256 1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.269 0.079 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.724 -0.640 3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.770 1.112 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.919 -0.077 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.013 -0.568 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.463 2.157 3.863 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.443 2.140 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.843 2.160 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.067 0.711 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.117 0.728 4.962 1.00 0.00 H new ATOM 179 N ALA A 12 -7.522 -1.074 -0.740 1.00 0.00 N ATOM 180 CA ALA A 12 -7.475 -1.674 -2.104 1.00 0.00 C ATOM 181 C ALA A 12 -6.065 -1.527 -2.683 1.00 0.00 C ATOM 182 O ALA A 12 -5.404 -0.528 -2.490 1.00 0.00 O ATOM 183 CB ALA A 12 -8.486 -0.874 -2.928 1.00 0.00 C ATOM 0 H ALA A 12 -6.812 -0.365 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.713 -2.738 -2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.509 -1.258 -3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.476 -0.970 -2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.194 0.176 -2.942 1.00 0.00 H new ATOM 189 N ASP A 13 -5.589 -2.519 -3.377 1.00 0.00 N ATOM 190 CA ASP A 13 -4.218 -2.436 -3.947 1.00 0.00 C ATOM 191 C ASP A 13 -3.992 -1.092 -4.659 1.00 0.00 C ATOM 192 O ASP A 13 -2.898 -0.562 -4.660 1.00 0.00 O ATOM 193 CB ASP A 13 -4.135 -3.595 -4.940 1.00 0.00 C ATOM 194 CG ASP A 13 -4.294 -4.922 -4.193 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.388 -5.279 -3.460 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.321 -5.559 -4.368 1.00 0.00 O ATOM 0 H ASP A 13 -6.090 -3.385 -3.575 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.453 -2.500 -3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.914 -3.496 -5.696 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.179 -3.572 -5.462 1.00 0.00 H new ATOM 201 N ASN A 14 -5.005 -0.541 -5.274 1.00 0.00 N ATOM 202 CA ASN A 14 -4.817 0.759 -5.991 1.00 0.00 C ATOM 203 C ASN A 14 -5.102 1.959 -5.076 1.00 0.00 C ATOM 204 O ASN A 14 -5.396 3.042 -5.542 1.00 0.00 O ATOM 205 CB ASN A 14 -5.808 0.727 -7.156 1.00 0.00 C ATOM 206 CG ASN A 14 -5.311 1.648 -8.273 1.00 0.00 C ATOM 207 OD1 ASN A 14 -4.318 1.365 -8.915 1.00 0.00 O ATOM 208 ND2 ASN A 14 -5.962 2.748 -8.533 1.00 0.00 N ATOM 0 H ASN A 14 -5.948 -0.929 -5.312 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.787 0.875 -6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.914 -0.291 -7.530 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.794 1.047 -6.818 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.638 3.369 -9.274 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.795 2.987 -7.995 1.00 0.00 H new ATOM 215 N ASP A 15 -5.003 1.792 -3.783 1.00 0.00 N ATOM 216 CA ASP A 15 -5.258 2.948 -2.868 1.00 0.00 C ATOM 217 C ASP A 15 -3.941 3.651 -2.526 1.00 0.00 C ATOM 218 O ASP A 15 -3.888 4.852 -2.360 1.00 0.00 O ATOM 219 CB ASP A 15 -5.888 2.347 -1.621 1.00 0.00 C ATOM 220 CG ASP A 15 -7.266 2.968 -1.379 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.715 3.721 -2.228 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.850 2.677 -0.348 1.00 0.00 O ATOM 0 H ASP A 15 -4.759 0.915 -3.323 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.908 3.695 -3.323 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.982 1.267 -1.735 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.245 2.522 -0.758 1.00 0.00 H new ATOM 227 N CYS A 16 -2.877 2.906 -2.439 1.00 0.00 N ATOM 228 CA CYS A 16 -1.551 3.510 -2.116 1.00 0.00 C ATOM 229 C CYS A 16 -0.983 4.197 -3.350 1.00 0.00 C ATOM 230 O CYS A 16 -1.353 3.889 -4.466 1.00 0.00 O ATOM 231 CB CYS A 16 -0.667 2.314 -1.767 1.00 0.00 C ATOM 232 SG CYS A 16 -1.452 1.336 -0.465 1.00 0.00 S ATOM 0 H CYS A 16 -2.866 1.896 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.614 4.248 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.507 1.698 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.313 2.658 -1.436 1.00 0.00 H new ATOM 237 N CYS A 17 -0.066 5.100 -3.169 1.00 0.00 N ATOM 238 CA CYS A 17 0.535 5.765 -4.350 1.00 0.00 C ATOM 239 C CYS A 17 1.552 4.819 -4.976 1.00 0.00 C ATOM 240 O CYS A 17 2.005 5.022 -6.085 1.00 0.00 O ATOM 241 CB CYS A 17 1.204 7.019 -3.830 1.00 0.00 C ATOM 242 SG CYS A 17 0.410 8.466 -4.578 1.00 0.00 S ATOM 0 H CYS A 17 0.290 5.404 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.202 6.017 -5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.124 7.065 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.267 7.006 -4.071 1.00 0.00 H new ATOM 247 N GLY A 18 1.883 3.756 -4.289 1.00 0.00 N ATOM 248 CA GLY A 18 2.829 2.775 -4.872 1.00 0.00 C ATOM 249 C GLY A 18 2.015 1.798 -5.715 1.00 0.00 C ATOM 250 O GLY A 18 2.550 0.997 -6.453 1.00 0.00 O ATOM 0 H GLY A 18 1.538 3.531 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.576 3.280 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.367 2.246 -4.085 1.00 0.00 H new ATOM 254 N LYS A 19 0.709 1.863 -5.598 1.00 0.00 N ATOM 255 CA LYS A 19 -0.168 0.949 -6.376 1.00 0.00 C ATOM 256 C LYS A 19 0.190 -0.501 -6.050 1.00 0.00 C ATOM 257 O LYS A 19 -0.169 -1.423 -6.755 1.00 0.00 O ATOM 258 CB LYS A 19 0.079 1.315 -7.856 1.00 0.00 C ATOM 259 CG LYS A 19 0.954 0.268 -8.562 1.00 0.00 C ATOM 260 CD LYS A 19 0.061 -0.786 -9.222 1.00 0.00 C ATOM 261 CE LYS A 19 -0.102 -0.459 -10.707 1.00 0.00 C ATOM 262 NZ LYS A 19 0.115 -1.754 -11.411 1.00 0.00 N ATOM 0 H LYS A 19 0.216 2.517 -4.991 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.227 1.053 -6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.876 1.400 -8.374 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.561 2.291 -7.914 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.581 0.750 -9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.623 -0.206 -7.844 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.500 -1.776 -9.103 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.914 -0.809 -8.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.093 -0.057 -10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.621 0.291 -11.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.019 -1.612 -12.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.069 -2.109 -11.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.592 -2.446 -11.090 1.00 0.00 H new ATOM 276 N LYS A 20 0.890 -0.703 -4.971 1.00 0.00 N ATOM 277 CA LYS A 20 1.272 -2.081 -4.575 1.00 0.00 C ATOM 278 C LYS A 20 1.160 -2.229 -3.058 1.00 0.00 C ATOM 279 O LYS A 20 2.140 -2.175 -2.337 1.00 0.00 O ATOM 280 CB LYS A 20 2.722 -2.245 -5.033 1.00 0.00 C ATOM 281 CG LYS A 20 3.581 -1.132 -4.431 1.00 0.00 C ATOM 282 CD LYS A 20 4.485 -0.550 -5.518 1.00 0.00 C ATOM 283 CE LYS A 20 5.911 -1.070 -5.325 1.00 0.00 C ATOM 284 NZ LYS A 20 6.497 -1.097 -6.694 1.00 0.00 N ATOM 0 H LYS A 20 1.215 0.033 -4.344 1.00 0.00 H new ATOM 0 HA LYS A 20 0.627 -2.838 -5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.103 -3.219 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.776 -2.211 -6.121 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.945 -0.351 -4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.184 -1.524 -3.612 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.114 -0.831 -6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.474 0.539 -5.471 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.483 -0.419 -4.663 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.912 -2.063 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.476 -1.443 -6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.936 -1.729 -7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.489 -0.137 -7.094 1.00 0.00 H new ATOM 298 N CYS A 21 -0.029 -2.422 -2.564 1.00 0.00 N ATOM 299 CA CYS A 21 -0.190 -2.585 -1.098 1.00 0.00 C ATOM 300 C CYS A 21 0.215 -4.020 -0.732 1.00 0.00 C ATOM 301 O CYS A 21 0.243 -4.888 -1.581 1.00 0.00 O ATOM 302 CB CYS A 21 -1.682 -2.358 -0.830 1.00 0.00 C ATOM 303 SG CYS A 21 -2.042 -2.676 0.917 1.00 0.00 S ATOM 0 H CYS A 21 -0.890 -2.473 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 21 0.421 -1.897 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.956 -1.335 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.279 -3.017 -1.460 1.00 0.00 H new ATOM 308 N LYS A 22 0.540 -4.293 0.501 1.00 0.00 N ATOM 309 CA LYS A 22 0.943 -5.692 0.848 1.00 0.00 C ATOM 310 C LYS A 22 0.152 -6.211 2.048 1.00 0.00 C ATOM 311 O LYS A 22 0.298 -5.723 3.147 1.00 0.00 O ATOM 312 CB LYS A 22 2.430 -5.613 1.194 1.00 0.00 C ATOM 313 CG LYS A 22 3.029 -7.021 1.198 1.00 0.00 C ATOM 314 CD LYS A 22 3.044 -7.574 -0.226 1.00 0.00 C ATOM 315 CE LYS A 22 4.487 -7.649 -0.729 1.00 0.00 C ATOM 316 NZ LYS A 22 4.422 -8.493 -1.955 1.00 0.00 N ATOM 0 H LYS A 22 0.546 -3.626 1.272 1.00 0.00 H new ATOM 0 HA LYS A 22 0.746 -6.376 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.950 -4.987 0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.563 -5.147 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.042 -6.995 1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.445 -7.674 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.588 -8.564 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.452 -6.936 -0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.880 -6.657 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.144 -8.090 0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.375 -8.592 -2.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.051 -9.433 -1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.795 -8.044 -2.653 1.00 0.00 H new ATOM 330 N ARG A 23 -0.674 -7.207 1.845 1.00 0.00 N ATOM 331 CA ARG A 23 -1.469 -7.766 2.970 1.00 0.00 C ATOM 332 C ARG A 23 -0.581 -8.655 3.849 1.00 0.00 C ATOM 333 O ARG A 23 0.612 -8.754 3.640 1.00 0.00 O ATOM 334 CB ARG A 23 -2.578 -8.599 2.310 1.00 0.00 C ATOM 335 CG ARG A 23 -2.073 -10.006 1.962 1.00 0.00 C ATOM 336 CD ARG A 23 -2.705 -11.020 2.920 1.00 0.00 C ATOM 337 NE ARG A 23 -4.018 -11.359 2.305 1.00 0.00 N ATOM 338 CZ ARG A 23 -4.909 -12.018 2.995 1.00 0.00 C ATOM 339 NH1 ARG A 23 -5.533 -11.435 3.981 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.176 -13.260 2.695 1.00 0.00 N ATOM 0 H ARG A 23 -0.829 -7.656 0.942 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.879 -6.986 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.433 -8.671 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.925 -8.099 1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.329 -10.253 0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.986 -10.044 2.038 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.079 -11.905 3.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.833 -10.596 3.916 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.221 -11.077 1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.325 -10.464 4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.229 -11.950 4.520 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.689 -13.714 1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.872 -13.776 3.233 1.00 0.00 H new ATOM 438 N LYS A 30 -3.301 -4.701 3.524 1.00 0.00 N ATOM 439 CA LYS A 30 -2.816 -4.461 4.914 1.00 0.00 C ATOM 440 C LYS A 30 -2.129 -3.102 4.992 1.00 0.00 C ATOM 441 O LYS A 30 -2.693 -2.146 5.481 1.00 0.00 O ATOM 442 CB LYS A 30 -1.857 -5.578 5.306 1.00 0.00 C ATOM 443 CG LYS A 30 -2.657 -6.847 5.643 1.00 0.00 C ATOM 444 CD LYS A 30 -3.615 -6.573 6.802 1.00 0.00 C ATOM 445 CE LYS A 30 -2.822 -6.089 8.016 1.00 0.00 C ATOM 446 NZ LYS A 30 -3.771 -6.188 9.159 1.00 0.00 N ATOM 0 HA LYS A 30 -3.656 -4.458 5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.163 -5.779 4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.259 -5.274 6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.218 -7.176 4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.976 -7.656 5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.349 -5.822 6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.168 -7.478 7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.938 -6.705 8.182 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.475 -5.065 7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.299 -5.872 10.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.599 -5.586 8.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.079 -7.175 9.270 1.00 0.00 H new ATOM 460 N ARG A 31 -0.926 -3.000 4.506 1.00 0.00 N ATOM 461 CA ARG A 31 -0.225 -1.687 4.557 1.00 0.00 C ATOM 462 C ARG A 31 0.512 -1.420 3.241 1.00 0.00 C ATOM 463 O ARG A 31 1.216 -2.267 2.730 1.00 0.00 O ATOM 464 CB ARG A 31 0.764 -1.810 5.715 1.00 0.00 C ATOM 465 CG ARG A 31 0.630 -0.589 6.627 1.00 0.00 C ATOM 466 CD ARG A 31 1.778 -0.576 7.639 1.00 0.00 C ATOM 467 NE ARG A 31 1.448 -1.658 8.610 1.00 0.00 N ATOM 468 CZ ARG A 31 2.147 -1.785 9.705 1.00 0.00 C ATOM 469 NH1 ARG A 31 2.969 -0.839 10.070 1.00 0.00 N ATOM 470 NH2 ARG A 31 2.022 -2.860 10.436 1.00 0.00 N ATOM 0 H ARG A 31 -0.400 -3.762 4.078 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.918 -0.857 4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.570 -2.722 6.279 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.782 -1.882 5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.645 0.325 6.033 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.327 -0.615 7.148 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.736 -0.761 7.152 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.855 0.391 8.136 1.00 0.00 H new ATOM 0 HE ARG A 31 0.677 -2.298 8.419 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.066 0.001 9.499 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.515 -0.940 10.926 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.379 -3.599 10.151 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.567 -2.961 11.292 1.00 0.00 H new ATOM 484 N CYS A 32 0.351 -0.248 2.688 1.00 0.00 N ATOM 485 CA CYS A 32 1.043 0.073 1.407 1.00 0.00 C ATOM 486 C CYS A 32 2.493 -0.411 1.468 1.00 0.00 C ATOM 487 O CYS A 32 3.280 0.061 2.265 1.00 0.00 O ATOM 488 CB CYS A 32 0.984 1.596 1.298 1.00 0.00 C ATOM 489 SG CYS A 32 -0.744 2.128 1.252 1.00 0.00 S ATOM 0 H CYS A 32 -0.229 0.500 3.068 1.00 0.00 H new ATOM 0 HA CYS A 32 0.580 -0.410 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.494 2.052 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.502 1.928 0.398 1.00 0.00 H new ATOM 494 N ARG A 33 2.852 -1.358 0.646 1.00 0.00 N ATOM 495 CA ARG A 33 4.245 -1.880 0.679 1.00 0.00 C ATOM 496 C ARG A 33 4.769 -2.094 -0.744 1.00 0.00 C ATOM 497 O ARG A 33 5.119 -3.219 -1.061 1.00 0.00 O ATOM 498 CB ARG A 33 4.120 -3.210 1.418 1.00 0.00 C ATOM 499 CG ARG A 33 4.788 -3.108 2.789 1.00 0.00 C ATOM 500 CD ARG A 33 3.826 -2.442 3.782 1.00 0.00 C ATOM 501 NE ARG A 33 3.041 -3.557 4.387 1.00 0.00 N ATOM 502 CZ ARG A 33 3.454 -4.124 5.490 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.724 -4.370 5.665 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.596 -4.437 6.422 1.00 0.00 N ATOM 505 OXT ARG A 33 4.808 -1.130 -1.491 1.00 0.00 O ATOM 0 H ARG A 33 2.241 -1.792 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 33 4.944 -1.197 1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.069 -3.474 1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.585 -4.005 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.064 -4.101 3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.708 -2.529 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.372 -1.887 4.545 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.172 -1.731 3.278 1.00 0.00 H new ATOM 0 HE ARG A 33 2.182 -3.877 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.397 -4.120 4.940 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.044 -4.813 6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.604 -4.239 6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.917 -4.879 7.283 1.00 0.00 H new