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= -4.24! C(o=-4.2!,f=-5.6!) USER MOD Single : A 8 LYS NZ :NH3+ -139:sc= -0.265 (180deg=-1.57!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.5 K(o=-1.5,f=-2.9!) 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 -3.855 9.821 -3.452 1.00 0.00 N ATOM 23 CA CYS A 3 -3.532 8.393 -3.165 1.00 0.00 C ATOM 24 C CYS A 3 -3.263 8.201 -1.671 1.00 0.00 C ATOM 25 O CYS A 3 -3.783 8.911 -0.835 1.00 0.00 O ATOM 26 CB CYS A 3 -2.262 8.103 -3.967 1.00 0.00 C ATOM 27 SG CYS A 3 -0.855 8.952 -3.200 1.00 0.00 S ATOM 0 HA CYS A 3 -4.351 7.727 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.078 7.029 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.385 8.438 -4.997 1.00 0.00 H new ATOM 32 N LEU A 4 -2.430 7.256 -1.339 1.00 0.00 N ATOM 33 CA LEU A 4 -2.094 7.021 0.091 1.00 0.00 C ATOM 34 C LEU A 4 -0.579 6.832 0.224 1.00 0.00 C ATOM 35 O LEU A 4 0.109 6.613 -0.753 1.00 0.00 O ATOM 36 CB LEU A 4 -2.845 5.745 0.495 1.00 0.00 C ATOM 37 CG LEU A 4 -4.268 5.765 -0.070 1.00 0.00 C ATOM 38 CD1 LEU A 4 -4.834 4.346 -0.058 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.153 6.663 0.795 1.00 0.00 C ATOM 0 H LEU A 4 -1.965 6.634 -2.000 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.380 7.855 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.312 4.869 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.879 5.663 1.581 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.246 6.149 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.847 4.355 -0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.207 3.699 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.852 3.970 0.965 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.165 6.675 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.175 6.279 1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.751 7.676 0.797 1.00 0.00 H new ATOM 51 N PRO A 5 -0.113 6.934 1.433 1.00 0.00 N ATOM 52 CA PRO A 5 1.344 6.788 1.730 1.00 0.00 C ATOM 53 C PRO A 5 1.828 5.369 1.421 1.00 0.00 C ATOM 54 O PRO A 5 1.046 4.452 1.270 1.00 0.00 O ATOM 55 CB PRO A 5 1.413 7.049 3.232 1.00 0.00 C ATOM 56 CG PRO A 5 0.047 6.694 3.707 1.00 0.00 C ATOM 57 CD PRO A 5 -0.882 7.188 2.648 1.00 0.00 C ATOM 0 HA PRO A 5 1.968 7.457 1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.177 6.437 3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.656 8.089 3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.053 5.618 3.846 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.169 7.161 4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.830 6.650 2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.116 8.246 2.770 1.00 0.00 H new ATOM 65 N HIS A 6 3.119 5.182 1.330 1.00 0.00 N ATOM 66 CA HIS A 6 3.660 3.842 1.036 1.00 0.00 C ATOM 67 C HIS A 6 3.926 3.073 2.334 1.00 0.00 C ATOM 68 O HIS A 6 4.834 2.273 2.426 1.00 0.00 O ATOM 69 CB HIS A 6 4.956 4.105 0.256 1.00 0.00 C ATOM 70 CG HIS A 6 5.778 2.846 0.161 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.157 2.853 0.308 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.431 1.537 -0.061 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.585 1.584 0.175 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.574 0.741 -0.052 1.00 0.00 N ATOM 0 H HIS A 6 3.820 5.913 1.449 1.00 0.00 H new ATOM 0 HA HIS A 6 2.967 3.227 0.462 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.719 4.468 -0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.533 4.887 0.750 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.740 3.671 0.485 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.425 1.178 -0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.620 1.284 0.243 1.00 0.00 H new ATOM 82 N LEU A 7 3.132 3.305 3.336 1.00 0.00 N ATOM 83 CA LEU A 7 3.329 2.590 4.614 1.00 0.00 C ATOM 84 C LEU A 7 2.078 2.643 5.503 1.00 0.00 C ATOM 85 O LEU A 7 2.146 2.370 6.686 1.00 0.00 O ATOM 86 CB LEU A 7 4.501 3.304 5.286 1.00 0.00 C ATOM 87 CG LEU A 7 5.766 2.463 5.132 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.885 3.080 5.968 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.490 1.039 5.617 1.00 0.00 C ATOM 0 H LEU A 7 2.352 3.963 3.321 1.00 0.00 H new ATOM 0 HA LEU A 7 3.524 1.530 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.648 4.286 4.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.285 3.465 6.342 1.00 0.00 H new ATOM 0 HG LEU A 7 6.066 2.437 4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.791 2.483 5.861 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.078 4.096 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.586 3.102 7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.392 0.436 5.508 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.194 1.063 6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.687 0.602 5.023 1.00 0.00 H new ATOM 101 N LYS A 8 0.940 2.985 4.963 1.00 0.00 N ATOM 102 CA LYS A 8 -0.291 3.040 5.810 1.00 0.00 C ATOM 103 C LYS A 8 -1.293 1.980 5.352 1.00 0.00 C ATOM 104 O LYS A 8 -1.329 1.605 4.197 1.00 0.00 O ATOM 105 CB LYS A 8 -0.868 4.439 5.593 1.00 0.00 C ATOM 106 CG LYS A 8 -1.982 4.702 6.610 1.00 0.00 C ATOM 107 CD LYS A 8 -1.773 6.075 7.254 1.00 0.00 C ATOM 108 CE LYS A 8 -3.132 6.724 7.534 1.00 0.00 C ATOM 109 NZ LYS A 8 -3.744 6.940 6.192 1.00 0.00 N ATOM 0 H LYS A 8 0.807 3.227 3.981 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.073 2.847 6.860 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.082 5.187 5.698 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.259 4.528 4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.954 4.663 6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.981 3.926 7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.210 5.971 8.182 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.184 6.712 6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.756 6.080 8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.016 7.666 8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.213 7.868 6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.003 6.909 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.444 6.194 6.006 1.00 0.00 H new ATOM 123 N ARG A 9 -2.118 1.497 6.243 1.00 0.00 N ATOM 124 CA ARG A 9 -3.118 0.471 5.836 1.00 0.00 C ATOM 125 C ARG A 9 -3.891 0.980 4.620 1.00 0.00 C ATOM 126 O ARG A 9 -4.180 2.154 4.506 1.00 0.00 O ATOM 127 CB ARG A 9 -4.048 0.309 7.039 1.00 0.00 C ATOM 128 CG ARG A 9 -4.952 -0.908 6.826 1.00 0.00 C ATOM 129 CD ARG A 9 -4.431 -2.083 7.657 1.00 0.00 C ATOM 130 NE ARG A 9 -4.987 -3.298 6.999 1.00 0.00 N ATOM 131 CZ ARG A 9 -4.761 -4.478 7.509 1.00 0.00 C ATOM 132 NH1 ARG A 9 -3.547 -4.958 7.534 1.00 0.00 N ATOM 133 NH2 ARG A 9 -5.750 -5.180 7.992 1.00 0.00 N ATOM 0 H ARG A 9 -2.142 1.767 7.226 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.659 -0.479 5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.463 0.186 7.950 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.653 1.207 7.168 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.975 -0.669 7.116 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.974 -1.177 5.770 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.341 -2.105 7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.760 -2.010 8.693 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.545 -3.208 6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.774 -4.411 7.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.371 -5.880 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.699 -4.806 7.971 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.574 -6.102 8.391 1.00 0.00 H new ATOM 147 N CYS A 10 -4.221 0.113 3.708 1.00 0.00 N ATOM 148 CA CYS A 10 -4.967 0.570 2.500 1.00 0.00 C ATOM 149 C CYS A 10 -6.288 -0.185 2.365 1.00 0.00 C ATOM 150 O CYS A 10 -6.418 -1.315 2.791 1.00 0.00 O ATOM 151 CB CYS A 10 -4.046 0.252 1.324 1.00 0.00 C ATOM 152 SG CYS A 10 -3.952 -1.541 1.100 1.00 0.00 S ATOM 0 H CYS A 10 -4.010 -0.884 3.743 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.217 1.630 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.422 0.724 0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.052 0.659 1.507 1.00 0.00 H new ATOM 157 N LYS A 11 -7.268 0.432 1.767 1.00 0.00 N ATOM 158 CA LYS A 11 -8.580 -0.250 1.593 1.00 0.00 C ATOM 159 C LYS A 11 -8.506 -1.210 0.406 1.00 0.00 C ATOM 160 O LYS A 11 -9.325 -2.094 0.257 1.00 0.00 O ATOM 161 CB LYS A 11 -9.581 0.871 1.314 1.00 0.00 C ATOM 162 CG LYS A 11 -10.737 0.784 2.314 1.00 0.00 C ATOM 163 CD LYS A 11 -10.294 1.352 3.664 1.00 0.00 C ATOM 164 CE LYS A 11 -10.924 0.530 4.791 1.00 0.00 C ATOM 165 NZ LYS A 11 -9.773 -0.089 5.504 1.00 0.00 N ATOM 0 H LYS A 11 -7.217 1.379 1.391 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.865 -0.835 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.089 1.840 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.960 0.789 0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.597 1.339 1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.053 -0.253 2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.207 1.326 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.595 2.396 3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.510 1.161 5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.599 -0.230 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.124 -0.670 6.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.238 -0.689 4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.152 0.658 5.875 1.00 0.00 H new ATOM 179 N ALA A 12 -7.526 -1.043 -0.441 1.00 0.00 N ATOM 180 CA ALA A 12 -7.395 -1.947 -1.617 1.00 0.00 C ATOM 181 C ALA A 12 -5.970 -1.899 -2.169 1.00 0.00 C ATOM 182 O ALA A 12 -5.226 -0.970 -1.927 1.00 0.00 O ATOM 183 CB ALA A 12 -8.392 -1.413 -2.646 1.00 0.00 C ATOM 0 H ALA A 12 -6.811 -0.319 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.597 -2.987 -1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.354 -2.030 -3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.398 -1.443 -2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.136 -0.385 -2.901 1.00 0.00 H new ATOM 189 N ASP A 13 -5.583 -2.902 -2.906 1.00 0.00 N ATOM 190 CA ASP A 13 -4.208 -2.930 -3.471 1.00 0.00 C ATOM 191 C ASP A 13 -3.927 -1.653 -4.270 1.00 0.00 C ATOM 192 O ASP A 13 -2.863 -1.074 -4.178 1.00 0.00 O ATOM 193 CB ASP A 13 -4.180 -4.155 -4.387 1.00 0.00 C ATOM 194 CG ASP A 13 -4.744 -5.366 -3.643 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.997 -5.978 -2.898 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.913 -5.662 -3.832 1.00 0.00 O ATOM 0 H ASP A 13 -6.164 -3.707 -3.142 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.447 -2.984 -2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.766 -3.963 -5.286 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.159 -4.357 -4.709 1.00 0.00 H new ATOM 201 N ASN A 14 -4.869 -1.215 -5.062 1.00 0.00 N ATOM 202 CA ASN A 14 -4.649 0.018 -5.874 1.00 0.00 C ATOM 203 C ASN A 14 -5.114 1.268 -5.115 1.00 0.00 C ATOM 204 O ASN A 14 -5.809 2.106 -5.653 1.00 0.00 O ATOM 205 CB ASN A 14 -5.489 -0.187 -7.135 1.00 0.00 C ATOM 206 CG ASN A 14 -6.934 -0.500 -6.744 1.00 0.00 C ATOM 207 OD1 ASN A 14 -7.510 0.173 -5.911 1.00 0.00 O ATOM 208 ND2 ASN A 14 -7.548 -1.499 -7.315 1.00 0.00 N ATOM 0 H ASN A 14 -5.780 -1.657 -5.182 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.594 0.172 -6.100 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.455 0.708 -7.756 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.078 -1.003 -7.729 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.512 -1.716 -7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.064 -2.063 -8.014 1.00 0.00 H new ATOM 215 N ASP A 15 -4.727 1.406 -3.877 1.00 0.00 N ATOM 216 CA ASP A 15 -5.140 2.611 -3.097 1.00 0.00 C ATOM 217 C ASP A 15 -3.908 3.420 -2.689 1.00 0.00 C ATOM 218 O ASP A 15 -3.976 4.610 -2.463 1.00 0.00 O ATOM 219 CB ASP A 15 -5.864 2.063 -1.879 1.00 0.00 C ATOM 220 CG ASP A 15 -7.287 2.622 -1.831 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.953 2.578 -2.852 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.685 3.083 -0.774 1.00 0.00 O ATOM 0 H ASP A 15 -4.144 0.739 -3.371 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.777 3.283 -3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.892 0.974 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.325 2.334 -0.971 1.00 0.00 H new ATOM 227 N CYS A 16 -2.780 2.776 -2.609 1.00 0.00 N ATOM 228 CA CYS A 16 -1.522 3.481 -2.229 1.00 0.00 C ATOM 229 C CYS A 16 -0.970 4.244 -3.434 1.00 0.00 C ATOM 230 O CYS A 16 -1.422 4.068 -4.549 1.00 0.00 O ATOM 231 CB CYS A 16 -0.570 2.348 -1.855 1.00 0.00 C ATOM 232 SG CYS A 16 -1.326 1.337 -0.559 1.00 0.00 S ATOM 0 H CYS A 16 -2.672 1.778 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.664 4.203 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.353 1.736 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.380 2.755 -1.508 1.00 0.00 H new ATOM 237 N CYS A 17 0.016 5.072 -3.231 1.00 0.00 N ATOM 238 CA CYS A 17 0.599 5.814 -4.379 1.00 0.00 C ATOM 239 C CYS A 17 1.534 4.891 -5.154 1.00 0.00 C ATOM 240 O CYS A 17 1.929 5.180 -6.267 1.00 0.00 O ATOM 241 CB CYS A 17 1.372 6.967 -3.774 1.00 0.00 C ATOM 242 SG CYS A 17 0.710 8.532 -4.404 1.00 0.00 S ATOM 0 H CYS A 17 0.441 5.265 -2.324 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.163 6.172 -5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.297 6.939 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.430 6.880 -4.023 1.00 0.00 H new ATOM 247 N GLY A 18 1.869 3.765 -4.585 1.00 0.00 N ATOM 248 CA GLY A 18 2.750 2.810 -5.304 1.00 0.00 C ATOM 249 C GLY A 18 1.864 1.793 -6.022 1.00 0.00 C ATOM 250 O GLY A 18 2.319 1.019 -6.840 1.00 0.00 O ATOM 0 H GLY A 18 1.570 3.468 -3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.380 3.338 -6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.417 2.306 -4.604 1.00 0.00 H new ATOM 254 N LYS A 19 0.593 1.787 -5.707 1.00 0.00 N ATOM 255 CA LYS A 19 -0.336 0.820 -6.353 1.00 0.00 C ATOM 256 C LYS A 19 0.054 -0.601 -5.960 1.00 0.00 C ATOM 257 O LYS A 19 -0.430 -1.570 -6.512 1.00 0.00 O ATOM 258 CB LYS A 19 -0.166 1.034 -7.858 1.00 0.00 C ATOM 259 CG LYS A 19 -1.512 0.832 -8.555 1.00 0.00 C ATOM 260 CD LYS A 19 -1.503 1.553 -9.902 1.00 0.00 C ATOM 261 CE LYS A 19 -1.884 0.567 -11.008 1.00 0.00 C ATOM 262 NZ LYS A 19 -1.447 1.219 -12.273 1.00 0.00 N ATOM 0 H LYS A 19 0.161 2.413 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.372 0.969 -6.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.210 2.038 -8.053 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.570 0.335 -8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.702 -0.231 -8.701 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.318 1.217 -7.930 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.205 2.387 -9.885 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.515 1.971 -10.097 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.389 -0.394 -10.868 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.957 0.375 -11.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.675 0.602 -13.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.940 2.128 -12.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.420 1.383 -12.242 1.00 0.00 H new ATOM 276 N LYS A 20 0.923 -0.728 -4.998 1.00 0.00 N ATOM 277 CA LYS A 20 1.350 -2.076 -4.548 1.00 0.00 C ATOM 278 C LYS A 20 1.195 -2.176 -3.032 1.00 0.00 C ATOM 279 O LYS A 20 2.164 -2.178 -2.297 1.00 0.00 O ATOM 280 CB LYS A 20 2.821 -2.181 -4.946 1.00 0.00 C ATOM 281 CG LYS A 20 3.191 -3.650 -5.154 1.00 0.00 C ATOM 282 CD LYS A 20 4.133 -4.103 -4.038 1.00 0.00 C ATOM 283 CE LYS A 20 5.571 -4.114 -4.559 1.00 0.00 C ATOM 284 NZ LYS A 20 6.340 -4.896 -3.552 1.00 0.00 N ATOM 0 H LYS A 20 1.357 0.051 -4.502 1.00 0.00 H new ATOM 0 HA LYS A 20 0.757 -2.876 -4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.002 -1.617 -5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.450 -1.743 -4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.291 -4.265 -5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.670 -3.781 -6.124 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.050 -3.433 -3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.852 -5.098 -3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.630 -4.575 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.963 -3.102 -4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.338 -4.948 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.272 -4.430 -2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.949 -5.857 -3.486 1.00 0.00 H new ATOM 298 N CYS A 21 -0.013 -2.260 -2.554 1.00 0.00 N ATOM 299 CA CYS A 21 -0.208 -2.362 -1.085 1.00 0.00 C ATOM 300 C CYS A 21 0.066 -3.800 -0.642 1.00 0.00 C ATOM 301 O CYS A 21 -0.281 -4.742 -1.327 1.00 0.00 O ATOM 302 CB CYS A 21 -1.675 -2.003 -0.837 1.00 0.00 C ATOM 303 SG CYS A 21 -1.973 -1.913 0.945 1.00 0.00 S ATOM 0 H CYS A 21 -0.867 -2.262 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 21 0.461 -1.704 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.912 -1.048 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.326 -2.751 -1.289 1.00 0.00 H new ATOM 308 N LYS A 22 0.688 -3.986 0.487 1.00 0.00 N ATOM 309 CA LYS A 22 0.979 -5.375 0.945 1.00 0.00 C ATOM 310 C LYS A 22 -0.275 -6.000 1.561 1.00 0.00 C ATOM 311 O LYS A 22 -1.240 -5.323 1.837 1.00 0.00 O ATOM 312 CB LYS A 22 2.084 -5.235 1.990 1.00 0.00 C ATOM 313 CG LYS A 22 3.410 -5.713 1.391 1.00 0.00 C ATOM 314 CD LYS A 22 3.509 -7.235 1.512 1.00 0.00 C ATOM 315 CE LYS A 22 3.965 -7.827 0.176 1.00 0.00 C ATOM 316 NZ LYS A 22 5.396 -8.189 0.381 1.00 0.00 N ATOM 0 H LYS A 22 1.006 -3.244 1.110 1.00 0.00 H new ATOM 0 HA LYS A 22 1.286 -6.023 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.169 -4.196 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.839 -5.821 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.476 -5.416 0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.245 -5.242 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.214 -7.502 2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.542 -7.651 1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.371 -8.701 -0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.853 -7.106 -0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.778 -8.602 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.938 -7.336 0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.472 -8.882 1.153 1.00 0.00 H new ATOM 330 N ARG A 23 -0.252 -7.288 1.771 1.00 0.00 N ATOM 331 CA ARG A 23 -1.423 -8.000 2.361 1.00 0.00 C ATOM 332 C ARG A 23 -0.935 -9.213 3.162 1.00 0.00 C ATOM 333 O ARG A 23 0.243 -9.507 3.199 1.00 0.00 O ATOM 334 CB ARG A 23 -2.277 -8.431 1.159 1.00 0.00 C ATOM 335 CG ARG A 23 -1.788 -9.771 0.588 1.00 0.00 C ATOM 336 CD ARG A 23 -0.439 -9.592 -0.120 1.00 0.00 C ATOM 337 NE ARG A 23 -0.643 -8.490 -1.104 1.00 0.00 N ATOM 338 CZ ARG A 23 0.355 -8.083 -1.840 1.00 0.00 C ATOM 339 NH1 ARG A 23 1.410 -8.837 -1.982 1.00 0.00 N ATOM 340 NH2 ARG A 23 0.296 -6.923 -2.436 1.00 0.00 N ATOM 0 H ARG A 23 0.544 -7.888 1.555 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.996 -7.377 3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.320 -8.520 1.463 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.235 -7.665 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.690 -10.501 1.391 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.524 -10.165 -0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.347 -9.340 0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.134 -10.511 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.561 -8.055 -1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.455 -9.744 -1.518 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.190 -8.519 -2.557 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.530 -6.335 -2.326 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.076 -6.605 -3.011 1.00 0.00 H new ATOM 438 N LYS A 30 -3.287 -4.937 2.933 1.00 0.00 N ATOM 439 CA LYS A 30 -2.893 -4.756 4.362 1.00 0.00 C ATOM 440 C LYS A 30 -2.319 -3.360 4.572 1.00 0.00 C ATOM 441 O LYS A 30 -2.947 -2.492 5.148 1.00 0.00 O ATOM 442 CB LYS A 30 -1.837 -5.806 4.677 1.00 0.00 C ATOM 443 CG LYS A 30 -2.508 -7.090 5.209 1.00 0.00 C ATOM 444 CD LYS A 30 -3.868 -7.324 4.527 1.00 0.00 C ATOM 445 CE LYS A 30 -4.470 -8.639 5.024 1.00 0.00 C ATOM 446 NZ LYS A 30 -5.801 -8.262 5.577 1.00 0.00 N ATOM 0 HA LYS A 30 -3.757 -4.868 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.260 -6.033 3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.137 -5.418 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.856 -7.946 5.032 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.646 -7.012 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.543 -6.497 4.746 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.743 -7.355 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.568 -9.361 4.213 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.841 -9.099 5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.280 -9.111 5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.675 -7.579 6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.379 -7.832 4.827 1.00 0.00 H new ATOM 460 N ARG A 31 -1.125 -3.138 4.109 1.00 0.00 N ATOM 461 CA ARG A 31 -0.498 -1.799 4.286 1.00 0.00 C ATOM 462 C ARG A 31 0.309 -1.419 3.045 1.00 0.00 C ATOM 463 O ARG A 31 1.012 -2.231 2.480 1.00 0.00 O ATOM 464 CB ARG A 31 0.426 -1.962 5.493 1.00 0.00 C ATOM 465 CG ARG A 31 -0.135 -1.181 6.681 1.00 0.00 C ATOM 466 CD ARG A 31 0.970 -0.971 7.719 1.00 0.00 C ATOM 467 NE ARG A 31 0.409 0.014 8.685 1.00 0.00 N ATOM 468 CZ ARG A 31 0.089 -0.364 9.893 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.017 -0.504 10.800 1.00 0.00 N ATOM 470 NH2 ARG A 31 -1.158 -0.604 10.192 1.00 0.00 N ATOM 0 H ARG A 31 -0.554 -3.824 3.615 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.238 -1.012 4.433 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.520 -3.017 5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.426 -1.603 5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.523 -0.219 6.347 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.969 -1.724 7.126 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.229 -1.907 8.215 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.881 -0.594 7.255 1.00 0.00 H new ATOM 0 HE ARG A 31 0.275 0.985 8.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.992 -0.318 10.565 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.767 -0.799 11.744 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.882 -0.496 9.482 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.408 -0.899 11.136 1.00 0.00 H new ATOM 484 N CYS A 32 0.220 -0.191 2.620 1.00 0.00 N ATOM 485 CA CYS A 32 0.992 0.239 1.419 1.00 0.00 C ATOM 486 C CYS A 32 2.447 -0.222 1.543 1.00 0.00 C ATOM 487 O CYS A 32 3.139 0.128 2.479 1.00 0.00 O ATOM 488 CB CYS A 32 0.908 1.765 1.420 1.00 0.00 C ATOM 489 SG CYS A 32 -0.809 2.267 1.157 1.00 0.00 S ATOM 0 H CYS A 32 -0.353 0.534 3.051 1.00 0.00 H new ATOM 0 HA CYS A 32 0.599 -0.187 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.274 2.161 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.544 2.177 0.636 1.00 0.00 H new ATOM 494 N ARG A 33 2.918 -1.006 0.611 1.00 0.00 N ATOM 495 CA ARG A 33 4.327 -1.488 0.690 1.00 0.00 C ATOM 496 C ARG A 33 4.837 -1.874 -0.702 1.00 0.00 C ATOM 497 O ARG A 33 5.061 -0.979 -1.499 1.00 0.00 O ATOM 498 CB ARG A 33 4.273 -2.717 1.597 1.00 0.00 C ATOM 499 CG ARG A 33 3.994 -2.283 3.039 1.00 0.00 C ATOM 500 CD ARG A 33 4.230 -3.466 3.983 1.00 0.00 C ATOM 501 NE ARG A 33 2.872 -3.879 4.444 1.00 0.00 N ATOM 502 CZ ARG A 33 2.736 -4.942 5.188 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.100 -6.109 4.730 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.238 -4.840 6.390 1.00 0.00 N ATOM 505 OXT ARG A 33 4.994 -3.059 -0.946 1.00 0.00 O ATOM 0 H ARG A 33 2.390 -1.333 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 33 5.002 -0.723 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.494 -3.399 1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.217 -3.260 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.643 -1.451 3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.967 -1.929 3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.737 -4.283 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.860 -3.178 4.824 1.00 0.00 H new ATOM 0 HE ARG A 33 2.053 -3.332 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.490 -6.189 3.791 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.994 -6.941 5.311 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.954 -3.928 6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.132 -5.672 6.971 1.00 0.00 H new