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 :FLIP no HD1:sc= -3.62! C(o=-4.2!,f=-3.6!) 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) USER MOD Single : A 19 LYS NZ :NH3+ -142:sc= -0.269 (180deg=-2.01!) 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 -4.339 8.951 -3.243 1.00 0.00 N ATOM 23 CA CYS A 3 -3.639 7.657 -2.998 1.00 0.00 C ATOM 24 C CYS A 3 -3.121 7.590 -1.559 1.00 0.00 C ATOM 25 O CYS A 3 -2.923 8.600 -0.913 1.00 0.00 O ATOM 26 CB CYS A 3 -2.463 7.656 -3.977 1.00 0.00 C ATOM 27 SG CYS A 3 -1.214 8.849 -3.424 1.00 0.00 S ATOM 0 HA CYS A 3 -4.301 6.802 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.027 6.659 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.809 7.914 -4.978 1.00 0.00 H new ATOM 32 N LEU A 4 -2.872 6.410 -1.060 1.00 0.00 N ATOM 33 CA LEU A 4 -2.336 6.294 0.320 1.00 0.00 C ATOM 34 C LEU A 4 -0.807 6.285 0.254 1.00 0.00 C ATOM 35 O LEU A 4 -0.233 6.076 -0.796 1.00 0.00 O ATOM 36 CB LEU A 4 -2.875 4.966 0.874 1.00 0.00 C ATOM 37 CG LEU A 4 -4.381 4.844 0.607 1.00 0.00 C ATOM 38 CD1 LEU A 4 -4.984 3.820 1.570 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.064 6.200 0.819 1.00 0.00 C ATOM 0 H LEU A 4 -3.017 5.526 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.637 7.123 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.349 4.132 0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.684 4.908 1.946 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.536 4.522 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.054 3.731 1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.507 2.852 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.821 4.147 2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.133 6.103 0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.908 6.529 1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.637 6.933 0.134 1.00 0.00 H new ATOM 51 N PRO A 5 -0.201 6.526 1.376 1.00 0.00 N ATOM 52 CA PRO A 5 1.287 6.564 1.462 1.00 0.00 C ATOM 53 C PRO A 5 1.879 5.178 1.202 1.00 0.00 C ATOM 54 O PRO A 5 1.171 4.229 0.939 1.00 0.00 O ATOM 55 CB PRO A 5 1.538 6.984 2.907 1.00 0.00 C ATOM 56 CG PRO A 5 0.308 6.543 3.620 1.00 0.00 C ATOM 57 CD PRO A 5 -0.824 6.780 2.672 1.00 0.00 C ATOM 0 HA PRO A 5 1.741 7.232 0.730 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.430 6.507 3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.686 8.061 2.991 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.373 5.490 3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.169 7.106 4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.660 6.107 2.860 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.210 7.797 2.746 1.00 0.00 H new ATOM 65 N HIS A 6 3.178 5.059 1.270 1.00 0.00 N ATOM 66 CA HIS A 6 3.821 3.752 1.028 1.00 0.00 C ATOM 67 C HIS A 6 3.976 2.975 2.338 1.00 0.00 C ATOM 68 O HIS A 6 4.863 2.163 2.500 1.00 0.00 O ATOM 69 CB HIS A 6 5.179 4.097 0.405 1.00 0.00 C ATOM 70 CG HIS A 6 6.090 2.902 0.438 1.00 0.00 C ATOM 71 ND1 HIS A 6 5.893 1.586 0.098 1.00 0.00 N flip ATOM 72 CD2 HIS A 6 7.405 2.988 0.870 1.00 0.00 C flip ATOM 73 CE1 HIS A 6 7.065 0.865 0.316 1.00 0.00 C flip ATOM 74 NE2 HIS A 6 7.944 1.758 0.781 1.00 0.00 N flip ATOM 0 H HIS A 6 3.819 5.822 1.485 1.00 0.00 H new ATOM 0 HA HIS A 6 3.233 3.109 0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.040 4.428 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.635 4.925 0.948 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.906 3.880 1.215 1.00 0.00 H new ATOM 0 HE1 HIS A 6 7.228 -0.189 0.146 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.906 1.535 1.037 1.00 0.00 H new ATOM 82 N LEU A 7 3.108 3.211 3.271 1.00 0.00 N ATOM 83 CA LEU A 7 3.200 2.485 4.557 1.00 0.00 C ATOM 84 C LEU A 7 1.902 2.534 5.383 1.00 0.00 C ATOM 85 O LEU A 7 1.814 1.911 6.422 1.00 0.00 O ATOM 86 CB LEU A 7 4.342 3.156 5.309 1.00 0.00 C ATOM 87 CG LEU A 7 5.581 2.274 5.212 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.787 3.130 4.826 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.830 1.606 6.564 1.00 0.00 C ATOM 0 H LEU A 7 2.338 3.876 3.199 1.00 0.00 H new ATOM 0 HA LEU A 7 3.372 1.423 4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.545 4.140 4.886 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.068 3.308 6.353 1.00 0.00 H new ATOM 0 HG LEU A 7 5.429 1.507 4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.673 2.499 4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.603 3.605 3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.946 3.897 5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.716 0.974 6.500 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.985 2.371 7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.968 0.996 6.833 1.00 0.00 H new ATOM 101 N LYS A 8 0.895 3.249 4.958 1.00 0.00 N ATOM 102 CA LYS A 8 -0.358 3.285 5.768 1.00 0.00 C ATOM 103 C LYS A 8 -1.305 2.187 5.303 1.00 0.00 C ATOM 104 O LYS A 8 -1.239 1.733 4.178 1.00 0.00 O ATOM 105 CB LYS A 8 -0.983 4.658 5.522 1.00 0.00 C ATOM 106 CG LYS A 8 -2.310 4.758 6.282 1.00 0.00 C ATOM 107 CD LYS A 8 -2.046 4.725 7.789 1.00 0.00 C ATOM 108 CE LYS A 8 -1.552 6.098 8.251 1.00 0.00 C ATOM 109 NZ LYS A 8 -2.676 6.663 9.049 1.00 0.00 N ATOM 0 H LYS A 8 0.883 3.801 4.100 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.157 3.124 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.303 5.443 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.150 4.808 4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.825 5.680 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.965 3.934 6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.958 4.456 8.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.303 3.962 8.022 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.647 6.010 8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.311 6.737 7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.413 7.606 9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.522 6.741 8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.879 6.037 9.854 1.00 0.00 H new ATOM 123 N ARG A 9 -2.190 1.753 6.153 1.00 0.00 N ATOM 124 CA ARG A 9 -3.132 0.685 5.739 1.00 0.00 C ATOM 125 C ARG A 9 -3.835 1.098 4.444 1.00 0.00 C ATOM 126 O ARG A 9 -4.062 2.266 4.197 1.00 0.00 O ATOM 127 CB ARG A 9 -4.130 0.558 6.890 1.00 0.00 C ATOM 128 CG ARG A 9 -5.259 -0.392 6.488 1.00 0.00 C ATOM 129 CD ARG A 9 -4.866 -1.829 6.843 1.00 0.00 C ATOM 130 NE ARG A 9 -5.540 -2.678 5.822 1.00 0.00 N ATOM 131 CZ ARG A 9 -6.696 -3.223 6.088 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.748 -4.399 6.654 1.00 0.00 N ATOM 133 NH2 ARG A 9 -7.799 -2.594 5.787 1.00 0.00 N ATOM 0 H ARG A 9 -2.300 2.090 7.109 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.633 -0.264 5.544 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.627 0.184 7.781 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.537 1.537 7.141 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.180 -0.118 7.002 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.454 -0.310 5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.784 -1.961 6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.192 -2.090 7.850 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.099 -2.834 4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.886 -4.891 6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.651 -4.825 6.862 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.758 -1.676 5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.702 -3.020 5.995 1.00 0.00 H new ATOM 147 N CYS A 10 -4.166 0.155 3.606 1.00 0.00 N ATOM 148 CA CYS A 10 -4.832 0.509 2.322 1.00 0.00 C ATOM 149 C CYS A 10 -6.141 -0.264 2.151 1.00 0.00 C ATOM 150 O CYS A 10 -6.216 -1.447 2.420 1.00 0.00 O ATOM 151 CB CYS A 10 -3.830 0.101 1.245 1.00 0.00 C ATOM 152 SG CYS A 10 -3.737 -1.705 1.158 1.00 0.00 S ATOM 0 H CYS A 10 -4.005 -0.841 3.754 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.092 1.567 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.132 0.507 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.848 0.516 1.472 1.00 0.00 H new ATOM 157 N LYS A 11 -7.167 0.394 1.687 1.00 0.00 N ATOM 158 CA LYS A 11 -8.466 -0.305 1.478 1.00 0.00 C ATOM 159 C LYS A 11 -8.445 -1.030 0.131 1.00 0.00 C ATOM 160 O LYS A 11 -9.222 -1.931 -0.115 1.00 0.00 O ATOM 161 CB LYS A 11 -9.521 0.802 1.477 1.00 0.00 C ATOM 162 CG LYS A 11 -10.894 0.193 1.180 1.00 0.00 C ATOM 163 CD LYS A 11 -11.457 -0.441 2.455 1.00 0.00 C ATOM 164 CE LYS A 11 -12.949 -0.724 2.269 1.00 0.00 C ATOM 165 NZ LYS A 11 -13.643 0.382 2.985 1.00 0.00 N ATOM 0 H LYS A 11 -7.162 1.385 1.444 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.669 -1.051 2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.536 1.307 2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.274 1.554 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.573 0.962 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.809 -0.558 0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.926 -1.366 2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.306 0.227 3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.219 -0.741 1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.221 -1.695 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.672 0.257 2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.372 0.369 3.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.370 1.293 2.564 1.00 0.00 H new ATOM 179 N ALA A 12 -7.552 -0.642 -0.738 1.00 0.00 N ATOM 180 CA ALA A 12 -7.464 -1.303 -2.071 1.00 0.00 C ATOM 181 C ALA A 12 -6.004 -1.361 -2.526 1.00 0.00 C ATOM 182 O ALA A 12 -5.232 -0.454 -2.287 1.00 0.00 O ATOM 183 CB ALA A 12 -8.287 -0.422 -3.010 1.00 0.00 C ATOM 0 H ALA A 12 -6.877 0.107 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.836 -2.327 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.270 -0.845 -4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.316 -0.373 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.863 0.582 -3.032 1.00 0.00 H new ATOM 189 N ASP A 13 -5.616 -2.425 -3.170 1.00 0.00 N ATOM 190 CA ASP A 13 -4.206 -2.548 -3.632 1.00 0.00 C ATOM 191 C ASP A 13 -3.733 -1.255 -4.303 1.00 0.00 C ATOM 192 O ASP A 13 -2.595 -0.853 -4.163 1.00 0.00 O ATOM 193 CB ASP A 13 -4.227 -3.691 -4.647 1.00 0.00 C ATOM 194 CG ASP A 13 -4.095 -5.027 -3.914 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.800 -5.005 -2.730 1.00 0.00 O ATOM 196 OD2 ASP A 13 -4.293 -6.051 -4.548 1.00 0.00 O ATOM 0 H ASP A 13 -6.217 -3.218 -3.397 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.523 -2.736 -2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.155 -3.668 -5.218 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.411 -3.573 -5.360 1.00 0.00 H new ATOM 201 N ASN A 14 -4.591 -0.610 -5.045 1.00 0.00 N ATOM 202 CA ASN A 14 -4.177 0.644 -5.739 1.00 0.00 C ATOM 203 C ASN A 14 -4.379 1.871 -4.833 1.00 0.00 C ATOM 204 O ASN A 14 -3.770 2.903 -5.034 1.00 0.00 O ATOM 205 CB ASN A 14 -5.062 0.697 -7.001 1.00 0.00 C ATOM 206 CG ASN A 14 -6.050 1.870 -6.946 1.00 0.00 C ATOM 207 OD1 ASN A 14 -5.790 2.924 -7.492 1.00 0.00 O ATOM 208 ND2 ASN A 14 -7.176 1.729 -6.303 1.00 0.00 N ATOM 0 H ASN A 14 -5.558 -0.895 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.117 0.653 -5.993 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.432 0.792 -7.885 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.612 -0.239 -7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.838 2.503 -6.258 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.394 0.844 -5.845 1.00 0.00 H new ATOM 215 N ASP A 15 -5.224 1.772 -3.844 1.00 0.00 N ATOM 216 CA ASP A 15 -5.450 2.940 -2.943 1.00 0.00 C ATOM 217 C ASP A 15 -4.124 3.619 -2.590 1.00 0.00 C ATOM 218 O ASP A 15 -4.063 4.813 -2.386 1.00 0.00 O ATOM 219 CB ASP A 15 -6.107 2.365 -1.701 1.00 0.00 C ATOM 220 CG ASP A 15 -7.463 3.038 -1.481 1.00 0.00 C ATOM 221 OD1 ASP A 15 -8.408 2.654 -2.149 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.532 3.928 -0.649 1.00 0.00 O ATOM 0 H ASP A 15 -5.766 0.937 -3.620 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.070 3.702 -3.415 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.237 1.288 -1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.467 2.521 -0.833 1.00 0.00 H new ATOM 227 N CYS A 16 -3.064 2.862 -2.526 1.00 0.00 N ATOM 228 CA CYS A 16 -1.730 3.445 -2.185 1.00 0.00 C ATOM 229 C CYS A 16 -1.144 4.164 -3.397 1.00 0.00 C ATOM 230 O CYS A 16 -1.535 3.923 -4.522 1.00 0.00 O ATOM 231 CB CYS A 16 -0.866 2.228 -1.866 1.00 0.00 C ATOM 232 SG CYS A 16 -1.645 1.258 -0.553 1.00 0.00 S ATOM 0 H CYS A 16 -3.062 1.856 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.788 4.164 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.740 1.615 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.129 2.547 -1.555 1.00 0.00 H new ATOM 237 N CYS A 17 -0.188 5.023 -3.186 1.00 0.00 N ATOM 238 CA CYS A 17 0.431 5.721 -4.341 1.00 0.00 C ATOM 239 C CYS A 17 1.431 4.784 -5.009 1.00 0.00 C ATOM 240 O CYS A 17 1.852 5.003 -6.128 1.00 0.00 O ATOM 241 CB CYS A 17 1.127 6.939 -3.772 1.00 0.00 C ATOM 242 SG CYS A 17 0.427 8.431 -4.527 1.00 0.00 S ATOM 0 H CYS A 17 0.188 5.270 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.302 6.015 -5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.002 6.972 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.198 6.886 -3.968 1.00 0.00 H new ATOM 247 N GLY A 18 1.790 3.717 -4.343 1.00 0.00 N ATOM 248 CA GLY A 18 2.732 2.750 -4.961 1.00 0.00 C ATOM 249 C GLY A 18 1.917 1.782 -5.817 1.00 0.00 C ATOM 250 O GLY A 18 2.453 0.990 -6.567 1.00 0.00 O ATOM 0 H GLY A 18 1.471 3.478 -3.404 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.469 3.272 -5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.282 2.208 -4.192 1.00 0.00 H new ATOM 254 N LYS A 19 0.614 1.846 -5.701 1.00 0.00 N ATOM 255 CA LYS A 19 -0.258 0.938 -6.494 1.00 0.00 C ATOM 256 C LYS A 19 0.083 -0.512 -6.171 1.00 0.00 C ATOM 257 O LYS A 19 -0.273 -1.424 -6.890 1.00 0.00 O ATOM 258 CB LYS A 19 0.052 1.257 -7.957 1.00 0.00 C ATOM 259 CG LYS A 19 -0.109 2.759 -8.199 1.00 0.00 C ATOM 260 CD LYS A 19 -0.347 3.014 -9.689 1.00 0.00 C ATOM 261 CE LYS A 19 0.992 3.015 -10.431 1.00 0.00 C ATOM 262 NZ LYS A 19 1.759 4.148 -9.842 1.00 0.00 N ATOM 0 H LYS A 19 0.118 2.492 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.316 1.076 -6.273 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.068 0.946 -8.200 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.618 0.699 -8.611 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.945 3.145 -7.615 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.783 3.289 -7.867 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.001 2.245 -10.100 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.852 3.970 -9.828 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.518 2.070 -10.296 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.849 3.150 -11.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.300 4.627 -10.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.100 4.823 -9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.413 3.786 -9.119 1.00 0.00 H new ATOM 276 N LYS A 20 0.769 -0.728 -5.088 1.00 0.00 N ATOM 277 CA LYS A 20 1.135 -2.114 -4.705 1.00 0.00 C ATOM 278 C LYS A 20 1.113 -2.257 -3.184 1.00 0.00 C ATOM 279 O LYS A 20 2.126 -2.145 -2.519 1.00 0.00 O ATOM 280 CB LYS A 20 2.548 -2.322 -5.246 1.00 0.00 C ATOM 281 CG LYS A 20 2.581 -3.583 -6.111 1.00 0.00 C ATOM 282 CD LYS A 20 4.028 -4.052 -6.272 1.00 0.00 C ATOM 283 CE LYS A 20 4.296 -5.216 -5.318 1.00 0.00 C ATOM 284 NZ LYS A 20 5.767 -5.191 -5.086 1.00 0.00 N ATOM 0 H LYS A 20 1.093 -0.001 -4.450 1.00 0.00 H new ATOM 0 HA LYS A 20 0.440 -2.851 -5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.855 -1.457 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.255 -2.415 -4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.982 -4.369 -5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.143 -3.379 -7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.208 -4.362 -7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.713 -3.231 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.747 -5.096 -4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.981 -6.164 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.030 -5.962 -4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.263 -5.314 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.037 -4.279 -4.665 1.00 0.00 H new ATOM 298 N CYS A 21 -0.035 -2.511 -2.626 1.00 0.00 N ATOM 299 CA CYS A 21 -0.112 -2.673 -1.154 1.00 0.00 C ATOM 300 C CYS A 21 0.367 -4.086 -0.798 1.00 0.00 C ATOM 301 O CYS A 21 0.694 -4.863 -1.673 1.00 0.00 O ATOM 302 CB CYS A 21 -1.590 -2.495 -0.814 1.00 0.00 C ATOM 303 SG CYS A 21 -1.767 -2.096 0.942 1.00 0.00 S ATOM 0 H CYS A 21 -0.919 -2.613 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 21 0.505 -1.962 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.020 -1.700 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.139 -3.407 -1.047 1.00 0.00 H new ATOM 308 N LYS A 22 0.423 -4.440 0.457 1.00 0.00 N ATOM 309 CA LYS A 22 0.898 -5.818 0.799 1.00 0.00 C ATOM 310 C LYS A 22 0.174 -6.376 2.028 1.00 0.00 C ATOM 311 O LYS A 22 0.309 -5.854 3.116 1.00 0.00 O ATOM 312 CB LYS A 22 2.388 -5.660 1.095 1.00 0.00 C ATOM 313 CG LYS A 22 3.044 -7.041 1.165 1.00 0.00 C ATOM 314 CD LYS A 22 4.505 -6.938 0.722 1.00 0.00 C ATOM 315 CE LYS A 22 5.163 -8.316 0.806 1.00 0.00 C ATOM 316 NZ LYS A 22 6.491 -8.146 0.154 1.00 0.00 N ATOM 0 H LYS A 22 0.167 -3.851 1.249 1.00 0.00 H new ATOM 0 HA LYS A 22 0.701 -6.517 -0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.862 -5.059 0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.528 -5.131 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.988 -7.430 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.508 -7.742 0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.561 -6.559 -0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.039 -6.229 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.270 -8.641 1.841 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.566 -9.071 0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.005 -9.050 0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.357 -7.843 -0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.040 -7.426 0.666 1.00 0.00 H new ATOM 330 N ARG A 23 -0.568 -7.452 1.851 1.00 0.00 N ATOM 331 CA ARG A 23 -1.306 -8.090 2.985 1.00 0.00 C ATOM 332 C ARG A 23 -0.343 -8.889 3.864 1.00 0.00 C ATOM 333 O ARG A 23 0.791 -9.126 3.500 1.00 0.00 O ATOM 334 CB ARG A 23 -2.297 -9.047 2.323 1.00 0.00 C ATOM 335 CG ARG A 23 -3.686 -8.831 2.931 1.00 0.00 C ATOM 336 CD ARG A 23 -4.581 -10.025 2.603 1.00 0.00 C ATOM 337 NE ARG A 23 -5.838 -9.424 2.075 1.00 0.00 N ATOM 338 CZ ARG A 23 -6.988 -9.776 2.577 1.00 0.00 C ATOM 339 NH1 ARG A 23 -7.352 -9.333 3.749 1.00 0.00 N ATOM 340 NH2 ARG A 23 -7.776 -10.571 1.907 1.00 0.00 N ATOM 0 H ARG A 23 -0.691 -7.918 0.952 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.793 -7.348 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.326 -8.873 1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.979 -10.079 2.470 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.606 -8.710 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.127 -7.915 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.115 -10.678 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.773 -10.630 3.489 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.798 -8.738 1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.736 -8.711 4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.252 -9.609 4.141 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.492 -10.917 0.990 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.676 -10.847 2.300 1.00 0.00 H new ATOM 438 N LYS A 30 -3.219 -4.698 3.043 1.00 0.00 N ATOM 439 CA LYS A 30 -2.813 -4.444 4.456 1.00 0.00 C ATOM 440 C LYS A 30 -2.166 -3.074 4.561 1.00 0.00 C ATOM 441 O LYS A 30 -2.821 -2.090 4.827 1.00 0.00 O ATOM 442 CB LYS A 30 -1.817 -5.508 4.839 1.00 0.00 C ATOM 443 CG LYS A 30 -2.525 -6.628 5.611 1.00 0.00 C ATOM 444 CD LYS A 30 -3.315 -6.030 6.775 1.00 0.00 C ATOM 445 CE LYS A 30 -3.238 -6.969 7.984 1.00 0.00 C ATOM 446 NZ LYS A 30 -3.613 -6.131 9.159 1.00 0.00 N ATOM 0 HA LYS A 30 -3.678 -4.471 5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.342 -5.913 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.026 -5.075 5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.195 -7.174 4.947 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.793 -7.344 5.985 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.913 -5.051 7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.355 -5.880 6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.918 -7.813 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.235 -7.381 8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.582 -6.710 10.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.944 -5.339 9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.575 -5.758 9.027 1.00 0.00 H new ATOM 460 N ARG A 31 -0.883 -3.000 4.338 1.00 0.00 N ATOM 461 CA ARG A 31 -0.191 -1.683 4.414 1.00 0.00 C ATOM 462 C ARG A 31 0.468 -1.368 3.072 1.00 0.00 C ATOM 463 O ARG A 31 1.058 -2.223 2.447 1.00 0.00 O ATOM 464 CB ARG A 31 0.864 -1.849 5.508 1.00 0.00 C ATOM 465 CG ARG A 31 1.013 -0.534 6.275 1.00 0.00 C ATOM 466 CD ARG A 31 0.141 -0.574 7.532 1.00 0.00 C ATOM 467 NE ARG A 31 0.869 -1.464 8.478 1.00 0.00 N ATOM 468 CZ ARG A 31 1.574 -0.948 9.446 1.00 0.00 C ATOM 469 NH1 ARG A 31 0.983 -0.289 10.402 1.00 0.00 N ATOM 470 NH2 ARG A 31 2.871 -1.090 9.456 1.00 0.00 N ATOM 0 H ARG A 31 -0.285 -3.793 4.107 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.875 -0.864 4.637 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.574 -2.649 6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.819 -2.136 5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.056 -0.376 6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.719 0.304 5.642 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.008 0.423 7.952 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.853 -0.962 7.311 1.00 0.00 H new ATOM 0 HE ARG A 31 0.816 -2.477 8.369 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.031 -0.177 10.393 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.534 0.115 11.159 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.333 -1.605 8.707 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.422 -0.686 10.213 1.00 0.00 H new ATOM 484 N CYS A 32 0.370 -0.151 2.618 1.00 0.00 N ATOM 485 CA CYS A 32 0.994 0.198 1.308 1.00 0.00 C ATOM 486 C CYS A 32 2.486 -0.143 1.325 1.00 0.00 C ATOM 487 O CYS A 32 3.215 0.280 2.201 1.00 0.00 O ATOM 488 CB CYS A 32 0.802 1.706 1.162 1.00 0.00 C ATOM 489 SG CYS A 32 -0.964 2.097 1.153 1.00 0.00 S ATOM 0 H CYS A 32 -0.111 0.614 3.091 1.00 0.00 H new ATOM 0 HA CYS A 32 0.545 -0.354 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.295 2.226 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.266 2.054 0.239 1.00 0.00 H new ATOM 494 N ARG A 33 2.951 -0.903 0.369 1.00 0.00 N ATOM 495 CA ARG A 33 4.401 -1.259 0.347 1.00 0.00 C ATOM 496 C ARG A 33 4.950 -1.147 -1.077 1.00 0.00 C ATOM 497 O ARG A 33 4.181 -0.811 -1.962 1.00 0.00 O ATOM 498 CB ARG A 33 4.476 -2.709 0.836 1.00 0.00 C ATOM 499 CG ARG A 33 3.517 -2.914 2.011 1.00 0.00 C ATOM 500 CD ARG A 33 4.153 -3.850 3.041 1.00 0.00 C ATOM 501 NE ARG A 33 3.086 -4.086 4.054 1.00 0.00 N ATOM 502 CZ ARG A 33 3.271 -4.963 5.002 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.483 -5.297 5.355 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.245 -5.504 5.596 1.00 0.00 N ATOM 505 OXT ARG A 33 6.129 -1.399 -1.258 1.00 0.00 O ATOM 0 H ARG A 33 2.394 -1.291 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 33 4.993 -0.592 0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.220 -3.389 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.495 -2.946 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.283 -1.955 2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.576 -3.335 1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.474 -4.784 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.035 -3.398 3.494 1.00 0.00 H new ATOM 0 HE ARG A 33 2.212 -3.562 4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.285 -4.872 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.628 -5.983 6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.299 -5.242 5.320 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.388 -6.190 6.337 1.00 0.00 H new