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 HD1:sc= -7.73! C(o=-7.7!,f=-9.3!) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.123) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.558 K(o=-0.56,f=-4.7!) 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+ -161:sc= -1.07 (180deg=-1.42) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -3.763 9.168 -3.664 1.00 0.00 N ATOM 23 CA CYS A 3 -3.538 7.757 -3.237 1.00 0.00 C ATOM 24 C CYS A 3 -3.022 7.725 -1.798 1.00 0.00 C ATOM 25 O CYS A 3 -2.724 8.748 -1.215 1.00 0.00 O ATOM 26 CB CYS A 3 -2.484 7.207 -4.196 1.00 0.00 C ATOM 27 SG CYS A 3 -1.135 8.405 -4.378 1.00 0.00 S ATOM 0 HA CYS A 3 -4.454 7.167 -3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.094 6.261 -3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.934 7.002 -5.167 1.00 0.00 H new ATOM 32 N LEU A 4 -2.908 6.562 -1.221 1.00 0.00 N ATOM 33 CA LEU A 4 -2.405 6.478 0.175 1.00 0.00 C ATOM 34 C LEU A 4 -0.875 6.425 0.168 1.00 0.00 C ATOM 35 O LEU A 4 -0.264 6.139 -0.843 1.00 0.00 O ATOM 36 CB LEU A 4 -3.002 5.188 0.750 1.00 0.00 C ATOM 37 CG LEU A 4 -4.523 5.207 0.585 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.113 3.898 1.115 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.110 6.377 1.375 1.00 0.00 C ATOM 0 H LEU A 4 -3.141 5.669 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.691 7.342 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.582 4.322 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.742 5.094 1.804 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.767 5.318 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.196 3.913 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.699 3.059 0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.865 3.788 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.193 6.389 1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.862 6.264 2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.694 7.313 1.002 1.00 0.00 H new ATOM 51 N PRO A 5 -0.316 6.720 1.300 1.00 0.00 N ATOM 52 CA PRO A 5 1.166 6.734 1.465 1.00 0.00 C ATOM 53 C PRO A 5 1.755 5.333 1.291 1.00 0.00 C ATOM 54 O PRO A 5 1.042 4.350 1.230 1.00 0.00 O ATOM 55 CB PRO A 5 1.346 7.208 2.904 1.00 0.00 C ATOM 56 CG PRO A 5 0.067 6.826 3.564 1.00 0.00 C ATOM 57 CD PRO A 5 -0.999 7.063 2.545 1.00 0.00 C ATOM 0 HA PRO A 5 1.668 7.363 0.730 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.201 6.728 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.516 8.283 2.953 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.084 5.782 3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.106 7.424 4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.873 6.435 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.344 8.097 2.549 1.00 0.00 H new ATOM 65 N HIS A 6 3.055 5.238 1.212 1.00 0.00 N ATOM 66 CA HIS A 6 3.700 3.923 1.045 1.00 0.00 C ATOM 67 C HIS A 6 4.010 3.302 2.412 1.00 0.00 C ATOM 68 O HIS A 6 4.978 2.590 2.590 1.00 0.00 O ATOM 69 CB HIS A 6 4.979 4.213 0.245 1.00 0.00 C ATOM 70 CG HIS A 6 5.902 3.027 0.291 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.277 3.163 0.408 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.662 1.679 0.251 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.806 1.926 0.434 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.865 0.983 0.341 1.00 0.00 N ATOM 0 H HIS A 6 3.697 6.030 1.258 1.00 0.00 H new ATOM 0 HA HIS A 6 3.064 3.203 0.529 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.725 4.445 -0.789 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.481 5.090 0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.686 1.224 0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.863 1.721 0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 6 6.998 -0.028 0.337 1.00 0.00 H new ATOM 82 N LEU A 7 3.177 3.558 3.375 1.00 0.00 N ATOM 83 CA LEU A 7 3.397 2.985 4.717 1.00 0.00 C ATOM 84 C LEU A 7 2.120 3.035 5.563 1.00 0.00 C ATOM 85 O LEU A 7 2.174 3.040 6.778 1.00 0.00 O ATOM 86 CB LEU A 7 4.497 3.836 5.342 1.00 0.00 C ATOM 87 CG LEU A 7 5.789 3.030 5.381 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.840 3.798 6.178 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.518 1.681 6.050 1.00 0.00 C ATOM 0 H LEU A 7 2.348 4.145 3.285 1.00 0.00 H new ATOM 0 HA LEU A 7 3.677 1.933 4.661 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.641 4.749 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.212 4.138 6.350 1.00 0.00 H new ATOM 0 HG LEU A 7 6.155 2.867 4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.766 3.223 6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.026 4.761 5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.480 3.959 7.194 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.439 1.099 6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.157 1.844 7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.764 1.137 5.480 1.00 0.00 H new ATOM 101 N LYS A 8 0.975 3.063 4.943 1.00 0.00 N ATOM 102 CA LYS A 8 -0.292 3.104 5.731 1.00 0.00 C ATOM 103 C LYS A 8 -1.258 2.038 5.221 1.00 0.00 C ATOM 104 O LYS A 8 -1.190 1.618 4.082 1.00 0.00 O ATOM 105 CB LYS A 8 -0.869 4.500 5.503 1.00 0.00 C ATOM 106 CG LYS A 8 -2.078 4.712 6.417 1.00 0.00 C ATOM 107 CD LYS A 8 -3.136 5.535 5.679 1.00 0.00 C ATOM 108 CE LYS A 8 -3.113 6.974 6.198 1.00 0.00 C ATOM 109 NZ LYS A 8 -3.516 7.811 5.033 1.00 0.00 N ATOM 0 H LYS A 8 0.859 3.059 3.930 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.123 2.907 6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.110 5.256 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.164 4.617 4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.494 3.750 6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.773 5.226 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.941 5.520 4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.123 5.098 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.801 7.103 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.121 7.248 6.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.898 8.717 5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.688 7.988 4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.245 7.313 4.483 1.00 0.00 H new ATOM 123 N ARG A 9 -2.158 1.594 6.051 1.00 0.00 N ATOM 124 CA ARG A 9 -3.124 0.555 5.608 1.00 0.00 C ATOM 125 C ARG A 9 -3.721 0.942 4.252 1.00 0.00 C ATOM 126 O ARG A 9 -3.800 2.105 3.906 1.00 0.00 O ATOM 127 CB ARG A 9 -4.201 0.525 6.699 1.00 0.00 C ATOM 128 CG ARG A 9 -5.509 -0.034 6.131 1.00 0.00 C ATOM 129 CD ARG A 9 -6.327 -0.667 7.257 1.00 0.00 C ATOM 130 NE ARG A 9 -6.963 -1.864 6.640 1.00 0.00 N ATOM 131 CZ ARG A 9 -8.252 -2.043 6.743 1.00 0.00 C ATOM 132 NH1 ARG A 9 -9.063 -1.027 6.622 1.00 0.00 N ATOM 133 NH2 ARG A 9 -8.730 -3.237 6.967 1.00 0.00 N ATOM 0 H ARG A 9 -2.266 1.906 7.016 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.660 -0.423 5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.866 -0.089 7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.364 1.530 7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.081 0.763 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.296 -0.776 5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.692 -0.946 8.098 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.076 0.026 7.639 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.392 -2.543 6.137 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.689 -0.094 6.447 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.070 -1.166 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.096 -4.031 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.737 -3.376 7.047 1.00 0.00 H new ATOM 147 N CYS A 10 -4.138 -0.024 3.482 1.00 0.00 N ATOM 148 CA CYS A 10 -4.727 0.292 2.149 1.00 0.00 C ATOM 149 C CYS A 10 -6.140 -0.278 2.053 1.00 0.00 C ATOM 150 O CYS A 10 -6.362 -1.451 2.279 1.00 0.00 O ATOM 151 CB CYS A 10 -3.836 -0.375 1.078 1.00 0.00 C ATOM 152 SG CYS A 10 -2.240 -0.918 1.759 1.00 0.00 S ATOM 0 H CYS A 10 -4.097 -1.016 3.716 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.776 1.371 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.359 -1.232 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.662 0.327 0.263 1.00 0.00 H new ATOM 157 N LYS A 11 -7.097 0.532 1.697 1.00 0.00 N ATOM 158 CA LYS A 11 -8.485 0.015 1.562 1.00 0.00 C ATOM 159 C LYS A 11 -8.613 -0.711 0.222 1.00 0.00 C ATOM 160 O LYS A 11 -9.590 -1.380 -0.050 1.00 0.00 O ATOM 161 CB LYS A 11 -9.381 1.252 1.607 1.00 0.00 C ATOM 162 CG LYS A 11 -10.268 1.184 2.850 1.00 0.00 C ATOM 163 CD LYS A 11 -10.702 2.595 3.245 1.00 0.00 C ATOM 164 CE LYS A 11 -12.140 2.560 3.760 1.00 0.00 C ATOM 165 NZ LYS A 11 -12.957 3.137 2.656 1.00 0.00 N ATOM 0 H LYS A 11 -6.978 1.525 1.495 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.758 -0.692 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.773 2.156 1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.996 1.303 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.143 0.565 2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.726 0.716 3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.038 2.989 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.628 3.263 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.452 1.542 3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.246 3.142 4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.959 3.147 2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.642 4.109 2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.841 2.558 1.800 1.00 0.00 H new ATOM 179 N ALA A 12 -7.612 -0.588 -0.611 1.00 0.00 N ATOM 180 CA ALA A 12 -7.633 -1.270 -1.934 1.00 0.00 C ATOM 181 C ALA A 12 -6.201 -1.396 -2.456 1.00 0.00 C ATOM 182 O ALA A 12 -5.424 -0.465 -2.395 1.00 0.00 O ATOM 183 CB ALA A 12 -8.468 -0.370 -2.844 1.00 0.00 C ATOM 0 H ALA A 12 -6.773 -0.038 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.054 -2.274 -1.884 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.526 -0.812 -3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.472 -0.268 -2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.002 0.613 -2.910 1.00 0.00 H new ATOM 189 N ASP A 13 -5.841 -2.543 -2.953 1.00 0.00 N ATOM 190 CA ASP A 13 -4.456 -2.736 -3.462 1.00 0.00 C ATOM 191 C ASP A 13 -3.974 -1.494 -4.221 1.00 0.00 C ATOM 192 O ASP A 13 -2.820 -1.120 -4.146 1.00 0.00 O ATOM 193 CB ASP A 13 -4.550 -3.941 -4.399 1.00 0.00 C ATOM 194 CG ASP A 13 -5.097 -5.143 -3.626 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.759 -5.277 -2.462 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.845 -5.907 -4.212 1.00 0.00 O ATOM 0 H ASP A 13 -6.448 -3.359 -3.029 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.741 -2.896 -2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.201 -3.710 -5.242 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.567 -4.175 -4.809 1.00 0.00 H new ATOM 201 N ASN A 14 -4.841 -0.859 -4.962 1.00 0.00 N ATOM 202 CA ASN A 14 -4.421 0.350 -5.733 1.00 0.00 C ATOM 203 C ASN A 14 -4.642 1.641 -4.933 1.00 0.00 C ATOM 204 O ASN A 14 -4.435 2.727 -5.437 1.00 0.00 O ATOM 205 CB ASN A 14 -5.301 0.341 -6.980 1.00 0.00 C ATOM 206 CG ASN A 14 -4.418 0.322 -8.228 1.00 0.00 C ATOM 207 OD1 ASN A 14 -3.249 0.651 -8.165 1.00 0.00 O ATOM 208 ND2 ASN A 14 -4.930 -0.049 -9.369 1.00 0.00 N ATOM 0 H ASN A 14 -5.821 -1.123 -5.068 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.357 0.322 -5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.954 -0.532 -6.971 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.944 1.221 -6.990 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.350 -0.063 -10.208 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.910 -0.325 -9.422 1.00 0.00 H new ATOM 215 N ASP A 15 -5.068 1.548 -3.704 1.00 0.00 N ATOM 216 CA ASP A 15 -5.301 2.796 -2.915 1.00 0.00 C ATOM 217 C ASP A 15 -3.975 3.448 -2.508 1.00 0.00 C ATOM 218 O ASP A 15 -3.924 4.619 -2.201 1.00 0.00 O ATOM 219 CB ASP A 15 -6.084 2.364 -1.689 1.00 0.00 C ATOM 220 CG ASP A 15 -7.418 3.112 -1.644 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.820 3.629 -2.673 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.018 3.151 -0.583 1.00 0.00 O ATOM 0 H ASP A 15 -5.264 0.675 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.842 3.540 -3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.259 1.289 -1.717 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.509 2.570 -0.786 1.00 0.00 H new ATOM 227 N CYS A 16 -2.906 2.704 -2.508 1.00 0.00 N ATOM 228 CA CYS A 16 -1.585 3.287 -2.117 1.00 0.00 C ATOM 229 C CYS A 16 -1.003 4.101 -3.269 1.00 0.00 C ATOM 230 O CYS A 16 -1.410 3.963 -4.406 1.00 0.00 O ATOM 231 CB CYS A 16 -0.698 2.072 -1.857 1.00 0.00 C ATOM 232 SG CYS A 16 -1.421 1.067 -0.539 1.00 0.00 S ATOM 0 H CYS A 16 -2.886 1.716 -2.761 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.666 3.951 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.598 1.480 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.304 2.394 -1.575 1.00 0.00 H new ATOM 237 N CYS A 17 -0.040 4.935 -2.989 1.00 0.00 N ATOM 238 CA CYS A 17 0.578 5.735 -4.080 1.00 0.00 C ATOM 239 C CYS A 17 1.565 4.856 -4.845 1.00 0.00 C ATOM 240 O CYS A 17 2.065 5.224 -5.889 1.00 0.00 O ATOM 241 CB CYS A 17 1.290 6.891 -3.386 1.00 0.00 C ATOM 242 SG CYS A 17 0.058 8.071 -2.780 1.00 0.00 S ATOM 0 H CYS A 17 0.343 5.096 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.152 6.107 -4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.892 6.518 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.972 7.383 -4.080 1.00 0.00 H new ATOM 247 N GLY A 18 1.826 3.674 -4.345 1.00 0.00 N ATOM 248 CA GLY A 18 2.748 2.754 -5.059 1.00 0.00 C ATOM 249 C GLY A 18 1.903 1.766 -5.867 1.00 0.00 C ATOM 250 O GLY A 18 2.417 0.959 -6.616 1.00 0.00 O ATOM 0 H GLY A 18 1.438 3.311 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.411 3.315 -5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.380 2.222 -4.348 1.00 0.00 H new ATOM 254 N LYS A 19 0.603 1.827 -5.711 1.00 0.00 N ATOM 255 CA LYS A 19 -0.294 0.901 -6.455 1.00 0.00 C ATOM 256 C LYS A 19 0.017 -0.544 -6.061 1.00 0.00 C ATOM 257 O LYS A 19 -0.350 -1.480 -6.741 1.00 0.00 O ATOM 258 CB LYS A 19 -0.020 1.188 -7.947 1.00 0.00 C ATOM 259 CG LYS A 19 0.855 0.098 -8.588 1.00 0.00 C ATOM 260 CD LYS A 19 -0.042 -0.906 -9.314 1.00 0.00 C ATOM 261 CE LYS A 19 0.085 -0.697 -10.824 1.00 0.00 C ATOM 262 NZ LYS A 19 0.319 -2.058 -11.384 1.00 0.00 N ATOM 0 H LYS A 19 0.126 2.485 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.350 1.048 -6.230 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.966 1.256 -8.484 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.473 2.155 -8.046 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.560 0.546 -9.288 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.444 -0.409 -7.823 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.245 -1.924 -9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.079 -0.776 -9.003 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.819 -0.250 -11.238 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.910 -0.025 -11.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.416 -1.996 -12.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.190 -2.456 -10.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.486 -2.673 -11.148 1.00 0.00 H new ATOM 276 N LYS A 20 0.696 -0.718 -4.964 1.00 0.00 N ATOM 277 CA LYS A 20 1.043 -2.091 -4.512 1.00 0.00 C ATOM 278 C LYS A 20 0.972 -2.177 -2.986 1.00 0.00 C ATOM 279 O LYS A 20 1.938 -1.912 -2.296 1.00 0.00 O ATOM 280 CB LYS A 20 2.476 -2.314 -4.995 1.00 0.00 C ATOM 281 CG LYS A 20 2.535 -3.583 -5.846 1.00 0.00 C ATOM 282 CD LYS A 20 3.535 -3.390 -6.987 1.00 0.00 C ATOM 283 CE LYS A 20 4.789 -4.226 -6.713 1.00 0.00 C ATOM 284 NZ LYS A 20 5.935 -3.338 -7.061 1.00 0.00 N ATOM 0 H LYS A 20 1.026 0.034 -4.359 1.00 0.00 H new ATOM 0 HA LYS A 20 0.358 -2.842 -4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.812 -1.456 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.149 -2.404 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.830 -4.432 -5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.548 -3.809 -6.249 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.085 -3.689 -7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.800 -2.337 -7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.835 -4.537 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.797 -5.134 -7.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.829 -3.844 -6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.870 -3.064 -8.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.907 -2.486 -6.466 1.00 0.00 H new ATOM 298 N CYS A 21 -0.156 -2.557 -2.451 1.00 0.00 N ATOM 299 CA CYS A 21 -0.263 -2.669 -0.970 1.00 0.00 C ATOM 300 C CYS A 21 0.399 -3.984 -0.537 1.00 0.00 C ATOM 301 O CYS A 21 0.770 -4.790 -1.366 1.00 0.00 O ATOM 302 CB CYS A 21 -1.770 -2.677 -0.675 1.00 0.00 C ATOM 303 SG CYS A 21 -2.050 -2.823 1.110 1.00 0.00 S ATOM 0 H CYS A 21 -1.001 -2.793 -2.971 1.00 0.00 H new ATOM 0 HA CYS A 21 0.230 -1.858 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.227 -1.761 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.247 -3.508 -1.196 1.00 0.00 H new ATOM 308 N LYS A 22 0.577 -4.211 0.737 1.00 0.00 N ATOM 309 CA LYS A 22 1.243 -5.477 1.163 1.00 0.00 C ATOM 310 C LYS A 22 0.346 -6.313 2.079 1.00 0.00 C ATOM 311 O LYS A 22 0.401 -6.186 3.288 1.00 0.00 O ATOM 312 CB LYS A 22 2.497 -5.038 1.917 1.00 0.00 C ATOM 313 CG LYS A 22 3.709 -5.793 1.362 1.00 0.00 C ATOM 314 CD LYS A 22 4.122 -6.891 2.345 1.00 0.00 C ATOM 315 CE LYS A 22 4.091 -8.249 1.638 1.00 0.00 C ATOM 316 NZ LYS A 22 2.648 -8.524 1.390 1.00 0.00 N ATOM 0 H LYS A 22 0.295 -3.585 1.492 1.00 0.00 H new ATOM 0 HA LYS A 22 1.469 -6.106 0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.643 -3.963 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.385 -5.240 2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.466 -6.230 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.538 -5.104 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.122 -6.692 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.448 -6.900 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.653 -8.220 0.705 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.540 -9.026 2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.514 -9.540 1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.093 -8.241 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.329 -7.983 0.561 1.00 0.00 H new ATOM 330 N ARG A 23 -0.446 -7.187 1.498 1.00 0.00 N ATOM 331 CA ARG A 23 -1.339 -8.092 2.291 1.00 0.00 C ATOM 332 C ARG A 23 -0.523 -9.268 2.827 1.00 0.00 C ATOM 333 O ARG A 23 0.448 -9.680 2.224 1.00 0.00 O ATOM 334 CB ARG A 23 -2.371 -8.594 1.284 1.00 0.00 C ATOM 335 CG ARG A 23 -3.469 -9.365 2.019 1.00 0.00 C ATOM 336 CD ARG A 23 -3.647 -10.740 1.371 1.00 0.00 C ATOM 337 NE ARG A 23 -4.914 -11.268 1.944 1.00 0.00 N ATOM 338 CZ ARG A 23 -4.911 -12.380 2.622 1.00 0.00 C ATOM 339 NH1 ARG A 23 -4.014 -12.577 3.551 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.804 -13.297 2.375 1.00 0.00 N ATOM 0 H ARG A 23 -0.511 -7.312 0.488 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.800 -7.590 3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.803 -7.754 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.892 -9.238 0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.207 -9.478 3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.406 -8.809 1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.706 -10.661 0.285 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.807 -11.396 1.598 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.787 -10.758 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.315 -11.860 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.012 -13.448 4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.505 -13.144 1.650 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.801 -14.168 2.906 1.00 0.00 H new ATOM 438 N LYS A 30 -3.517 -4.769 3.055 1.00 0.00 N ATOM 439 CA LYS A 30 -2.856 -4.694 4.391 1.00 0.00 C ATOM 440 C LYS A 30 -2.201 -3.333 4.576 1.00 0.00 C ATOM 441 O LYS A 30 -2.802 -2.410 5.083 1.00 0.00 O ATOM 442 CB LYS A 30 -1.802 -5.760 4.413 1.00 0.00 C ATOM 443 CG LYS A 30 -2.302 -6.953 5.235 1.00 0.00 C ATOM 444 CD LYS A 30 -3.678 -7.385 4.730 1.00 0.00 C ATOM 445 CE LYS A 30 -4.235 -8.486 5.638 1.00 0.00 C ATOM 446 NZ LYS A 30 -5.603 -8.025 6.000 1.00 0.00 N ATOM 0 HA LYS A 30 -3.583 -4.834 5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.568 -6.077 3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.881 -5.368 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.598 -7.782 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.359 -6.682 6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.356 -6.532 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.603 -7.748 3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.265 -9.446 5.123 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.615 -8.619 6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.052 -8.727 6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.542 -7.112 6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.172 -7.914 5.136 1.00 0.00 H new ATOM 460 N ARG A 31 -0.966 -3.198 4.160 1.00 0.00 N ATOM 461 CA ARG A 31 -0.281 -1.883 4.317 1.00 0.00 C ATOM 462 C ARG A 31 0.456 -1.507 3.029 1.00 0.00 C ATOM 463 O ARG A 31 1.054 -2.338 2.379 1.00 0.00 O ATOM 464 CB ARG A 31 0.708 -2.086 5.465 1.00 0.00 C ATOM 465 CG ARG A 31 0.194 -1.365 6.712 1.00 0.00 C ATOM 466 CD ARG A 31 1.358 -1.114 7.673 1.00 0.00 C ATOM 467 NE ARG A 31 0.961 -1.785 8.942 1.00 0.00 N ATOM 468 CZ ARG A 31 1.168 -1.193 10.087 1.00 0.00 C ATOM 469 NH1 ARG A 31 2.072 -0.257 10.183 1.00 0.00 N ATOM 470 NH2 ARG A 31 0.471 -1.535 11.135 1.00 0.00 N ATOM 0 H ARG A 31 -0.410 -3.933 3.724 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.983 -1.075 4.523 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.830 -3.149 5.671 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.689 -1.701 5.187 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.271 -0.420 6.433 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.573 -1.965 7.202 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.288 -1.527 7.283 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.521 -0.047 7.825 1.00 0.00 H new ATOM 0 HE ARG A 31 0.527 -2.708 8.916 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.617 0.012 9.364 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.234 0.206 11.077 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.237 -2.266 11.061 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.634 -1.072 12.029 1.00 0.00 H new ATOM 484 N CYS A 32 0.415 -0.258 2.656 1.00 0.00 N ATOM 485 CA CYS A 32 1.114 0.172 1.407 1.00 0.00 C ATOM 486 C CYS A 32 2.612 -0.133 1.507 1.00 0.00 C ATOM 487 O CYS A 32 3.283 0.308 2.418 1.00 0.00 O ATOM 488 CB CYS A 32 0.883 1.680 1.318 1.00 0.00 C ATOM 489 SG CYS A 32 -0.889 2.012 1.164 1.00 0.00 S ATOM 0 H CYS A 32 -0.071 0.484 3.159 1.00 0.00 H new ATOM 0 HA CYS A 32 0.739 -0.350 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.280 2.172 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.416 2.090 0.461 1.00 0.00 H new ATOM 494 N ARG A 33 3.143 -0.884 0.577 1.00 0.00 N ATOM 495 CA ARG A 33 4.600 -1.211 0.626 1.00 0.00 C ATOM 496 C ARG A 33 5.130 -1.485 -0.784 1.00 0.00 C ATOM 497 O ARG A 33 6.123 -0.878 -1.150 1.00 0.00 O ATOM 498 CB ARG A 33 4.702 -2.468 1.488 1.00 0.00 C ATOM 499 CG ARG A 33 4.103 -2.193 2.869 1.00 0.00 C ATOM 500 CD ARG A 33 4.318 -3.407 3.773 1.00 0.00 C ATOM 501 NE ARG A 33 3.073 -3.508 4.587 1.00 0.00 N ATOM 502 CZ ARG A 33 3.140 -3.861 5.841 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.869 -3.170 6.676 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.478 -4.902 6.263 1.00 0.00 N ATOM 505 OXT ARG A 33 4.534 -2.297 -1.472 1.00 0.00 O ATOM 0 H ARG A 33 2.634 -1.284 -0.211 1.00 0.00 H new ATOM 0 HA ARG A 33 5.189 -0.390 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.175 -3.293 1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.745 -2.770 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.569 -1.312 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.038 -1.979 2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.481 -4.312 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.195 -3.276 4.407 1.00 0.00 H new ATOM 0 HE ARG A 33 2.169 -3.301 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.386 -2.354 6.348 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.921 -3.446 7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.907 -5.441 5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.531 -5.177 7.244 1.00 0.00 H new