USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 NoAdj-H: A 20 HIS HD1 : A 20 HIS ND1 : A 23 ZNZN :(H bumps) USER MOD Set 1.1: A 5 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.45) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 173:sc= -0.095 (180deg=-0.134) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -168:sc= 1.33 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.307 -1.412 3.159 1.00 0.00 N ATOM 2 CA LYS A 1 9.898 -1.684 1.823 1.00 0.00 C ATOM 3 C LYS A 1 8.885 -2.350 0.896 1.00 0.00 C ATOM 4 O LYS A 1 9.234 -3.231 0.110 1.00 0.00 O ATOM 5 CB LYS A 1 11.118 -2.588 2.005 1.00 0.00 C ATOM 6 CG LYS A 1 12.258 -1.924 2.760 1.00 0.00 C ATOM 7 CD LYS A 1 13.606 -2.255 2.138 1.00 0.00 C ATOM 8 CE LYS A 1 14.156 -3.570 2.666 1.00 0.00 C ATOM 9 NZ LYS A 1 15.221 -3.357 3.685 1.00 0.00 N ATOM 0 H1 LYS A 1 10.048 -1.070 3.803 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.565 -0.689 3.070 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.894 -2.287 3.540 1.00 0.00 H new ATOM 0 HA LYS A 1 10.193 -0.740 1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.816 -3.489 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.477 -2.903 1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.113 -0.844 2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.246 -2.250 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.504 -2.311 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.313 -1.453 2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.346 -4.153 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.557 -4.154 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.570 -4.278 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.006 -2.823 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.832 -2.821 4.487 1.00 0.00 H new ATOM 25 N VAL A 2 7.630 -1.924 0.994 1.00 0.00 N ATOM 26 CA VAL A 2 6.568 -2.479 0.165 1.00 0.00 C ATOM 27 C VAL A 2 5.959 -1.413 -0.737 1.00 0.00 C ATOM 28 O VAL A 2 5.951 -0.230 -0.397 1.00 0.00 O ATOM 29 CB VAL A 2 5.442 -3.093 1.023 1.00 0.00 C ATOM 30 CG1 VAL A 2 4.768 -2.024 1.872 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.422 -3.800 0.142 1.00 0.00 C ATOM 0 H VAL A 2 7.324 -1.196 1.640 1.00 0.00 H new ATOM 0 HA VAL A 2 7.026 -3.259 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 2 5.886 -3.830 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.977 -2.478 2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.504 -1.566 2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.339 -1.261 1.223 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.636 -4.226 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.985 -3.085 -0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.914 -4.596 -0.417 1.00 0.00 H new ATOM 41 N GLY A 3 5.430 -1.842 -1.875 1.00 0.00 N ATOM 42 CA GLY A 3 4.803 -0.911 -2.789 1.00 0.00 C ATOM 43 C GLY A 3 3.471 -0.431 -2.255 1.00 0.00 C ATOM 44 O GLY A 3 2.425 -0.950 -2.633 1.00 0.00 O ATOM 0 H GLY A 3 5.424 -2.815 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.461 -0.058 -2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.658 -1.390 -3.757 1.00 0.00 H new ATOM 48 N ARG A 4 3.521 0.545 -1.348 1.00 0.00 N ATOM 49 CA ARG A 4 2.319 1.101 -0.716 1.00 0.00 C ATOM 50 C ARG A 4 1.121 1.171 -1.666 1.00 0.00 C ATOM 51 O ARG A 4 -0.025 1.061 -1.232 1.00 0.00 O ATOM 52 CB ARG A 4 2.593 2.493 -0.129 1.00 0.00 C ATOM 53 CG ARG A 4 3.723 3.258 -0.805 1.00 0.00 C ATOM 54 CD ARG A 4 4.504 4.086 0.201 1.00 0.00 C ATOM 55 NE ARG A 4 4.165 5.505 0.124 1.00 0.00 N ATOM 56 CZ ARG A 4 4.652 6.336 -0.795 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.502 5.895 -1.714 1.00 0.00 N ATOM 58 NH2 ARG A 4 4.288 7.610 -0.794 1.00 0.00 N ATOM 0 H ARG A 4 4.391 0.973 -1.030 1.00 0.00 H new ATOM 0 HA ARG A 4 2.061 0.412 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.681 3.086 -0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.828 2.386 0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.394 2.557 -1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.314 3.910 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.302 3.719 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.572 3.958 0.024 1.00 0.00 H new ATOM 0 HE ARG A 4 3.517 5.881 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.785 4.915 -1.718 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.872 6.536 -2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.635 7.953 -0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.661 8.247 -1.498 1.00 0.00 H new ATOM 72 N ASN A 5 1.382 1.351 -2.958 1.00 0.00 N ATOM 73 CA ASN A 5 0.311 1.432 -3.949 1.00 0.00 C ATOM 74 C ASN A 5 -0.371 0.076 -4.166 1.00 0.00 C ATOM 75 O ASN A 5 -1.293 -0.038 -4.972 1.00 0.00 O ATOM 76 CB ASN A 5 0.861 1.953 -5.277 1.00 0.00 C ATOM 77 CG ASN A 5 -0.193 2.668 -6.098 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.376 3.880 -5.978 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.898 1.918 -6.939 1.00 0.00 N ATOM 0 H ASN A 5 2.322 1.443 -3.343 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.438 2.125 -3.565 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.689 2.634 -5.082 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.263 1.119 -5.853 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.623 2.343 -7.516 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.714 0.917 -7.007 1.00 0.00 H new ATOM 86 N ASP A 6 0.087 -0.949 -3.447 1.00 0.00 N ATOM 87 CA ASP A 6 -0.478 -2.288 -3.568 1.00 0.00 C ATOM 88 C ASP A 6 -1.363 -2.610 -2.364 1.00 0.00 C ATOM 89 O ASP A 6 -1.076 -2.187 -1.243 1.00 0.00 O ATOM 90 CB ASP A 6 0.651 -3.320 -3.685 1.00 0.00 C ATOM 91 CG ASP A 6 0.150 -4.752 -3.646 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.238 -5.215 -2.553 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.147 -5.408 -4.708 1.00 0.00 O ATOM 0 H ASP A 6 0.850 -0.875 -2.774 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.094 -2.327 -4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.192 -3.155 -4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.362 -3.167 -2.873 1.00 0.00 H new ATOM 98 N PRO A 7 -2.451 -3.369 -2.579 1.00 0.00 N ATOM 99 CA PRO A 7 -3.377 -3.753 -1.511 1.00 0.00 C ATOM 100 C PRO A 7 -2.651 -4.270 -0.271 1.00 0.00 C ATOM 101 O PRO A 7 -1.898 -5.241 -0.341 1.00 0.00 O ATOM 102 CB PRO A 7 -4.228 -4.870 -2.142 1.00 0.00 C ATOM 103 CG PRO A 7 -3.594 -5.169 -3.463 1.00 0.00 C ATOM 104 CD PRO A 7 -2.870 -3.920 -3.871 1.00 0.00 C ATOM 0 HA PRO A 7 -3.965 -2.903 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.244 -5.756 -1.507 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.262 -4.550 -2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.905 -6.010 -3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.346 -5.442 -4.203 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.019 -4.135 -4.517 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.518 -3.233 -4.416 1.00 0.00 H new ATOM 112 N CYS A 8 -2.887 -3.608 0.863 1.00 0.00 N ATOM 113 CA CYS A 8 -2.266 -3.982 2.136 1.00 0.00 C ATOM 114 C CYS A 8 -2.157 -5.502 2.285 1.00 0.00 C ATOM 115 O CYS A 8 -3.105 -6.230 1.992 1.00 0.00 O ATOM 116 CB CYS A 8 -3.079 -3.406 3.298 1.00 0.00 C ATOM 117 SG CYS A 8 -2.103 -3.017 4.768 1.00 0.00 S ATOM 0 H CYS A 8 -3.510 -2.803 0.926 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.257 -3.570 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.582 -2.500 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.857 -4.119 3.571 1.00 0.00 H new ATOM 122 N PRO A 9 -0.993 -6.003 2.740 1.00 0.00 N ATOM 123 CA PRO A 9 -0.770 -7.442 2.919 1.00 0.00 C ATOM 124 C PRO A 9 -1.662 -8.045 4.000 1.00 0.00 C ATOM 125 O PRO A 9 -1.927 -9.247 3.999 1.00 0.00 O ATOM 126 CB PRO A 9 0.704 -7.532 3.332 1.00 0.00 C ATOM 127 CG PRO A 9 1.026 -6.189 3.890 1.00 0.00 C ATOM 128 CD PRO A 9 0.194 -5.212 3.109 1.00 0.00 C ATOM 0 HA PRO A 9 -1.008 -8.000 2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.860 -8.316 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.340 -7.769 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.791 -6.141 4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.088 -5.967 3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.072 -4.341 3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.723 -4.845 2.230 1.00 0.00 H new ATOM 136 N CYS A 10 -2.122 -7.206 4.924 1.00 0.00 N ATOM 137 CA CYS A 10 -2.984 -7.666 6.010 1.00 0.00 C ATOM 138 C CYS A 10 -4.237 -8.348 5.465 1.00 0.00 C ATOM 139 O CYS A 10 -4.793 -9.242 6.099 1.00 0.00 O ATOM 140 CB CYS A 10 -3.373 -6.493 6.916 1.00 0.00 C ATOM 141 SG CYS A 10 -4.498 -5.300 6.150 1.00 0.00 S ATOM 0 H CYS A 10 -1.914 -6.208 4.943 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.426 -8.396 6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.840 -6.886 7.819 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.467 -5.973 7.226 1.00 0.00 H new ATOM 146 N GLY A 11 -4.672 -7.918 4.284 1.00 0.00 N ATOM 147 CA GLY A 11 -5.854 -8.500 3.674 1.00 0.00 C ATOM 148 C GLY A 11 -7.127 -7.781 4.073 1.00 0.00 C ATOM 149 O GLY A 11 -8.167 -8.410 4.267 1.00 0.00 O ATOM 0 H GLY A 11 -4.228 -7.178 3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.750 -8.473 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.928 -9.549 3.961 1.00 0.00 H new ATOM 153 N SER A 12 -7.047 -6.460 4.195 1.00 0.00 N ATOM 154 CA SER A 12 -8.203 -5.657 4.573 1.00 0.00 C ATOM 155 C SER A 12 -8.980 -5.206 3.340 1.00 0.00 C ATOM 156 O SER A 12 -10.205 -5.101 3.370 1.00 0.00 O ATOM 157 CB SER A 12 -7.759 -4.438 5.385 1.00 0.00 C ATOM 158 OG SER A 12 -7.041 -3.520 4.577 1.00 0.00 O ATOM 0 H SER A 12 -6.194 -5.924 4.038 1.00 0.00 H new ATOM 0 HA SER A 12 -8.859 -6.275 5.186 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.632 -3.945 5.813 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.134 -4.760 6.218 1.00 0.00 H new ATOM 0 HG SER A 12 -6.609 -2.850 5.147 1.00 0.00 H new ATOM 164 N GLY A 13 -8.257 -4.940 2.257 1.00 0.00 N ATOM 165 CA GLY A 13 -8.894 -4.503 1.028 1.00 0.00 C ATOM 166 C GLY A 13 -8.311 -3.205 0.503 1.00 0.00 C ATOM 167 O GLY A 13 -8.360 -2.936 -0.698 1.00 0.00 O ATOM 0 H GLY A 13 -7.241 -5.019 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.786 -5.279 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.962 -4.374 1.202 1.00 0.00 H new ATOM 171 N LYS A 14 -7.759 -2.399 1.403 1.00 0.00 N ATOM 172 CA LYS A 14 -7.165 -1.122 1.026 1.00 0.00 C ATOM 173 C LYS A 14 -5.657 -1.255 0.846 1.00 0.00 C ATOM 174 O LYS A 14 -5.044 -2.199 1.344 1.00 0.00 O ATOM 175 CB LYS A 14 -7.469 -0.063 2.087 1.00 0.00 C ATOM 176 CG LYS A 14 -8.942 0.301 2.181 1.00 0.00 C ATOM 177 CD LYS A 14 -9.587 -0.295 3.422 1.00 0.00 C ATOM 178 CE LYS A 14 -10.983 0.265 3.649 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.937 -0.786 4.098 1.00 0.00 N ATOM 0 H LYS A 14 -7.711 -2.608 2.400 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.601 -0.814 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.131 -0.426 3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.895 0.837 1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.049 1.386 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.463 -0.055 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.641 -1.379 3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.965 -0.087 4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.939 1.058 4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.348 0.716 2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.876 -0.364 4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.999 -1.531 3.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.603 -1.199 4.992 1.00 0.00 H new ATOM 193 N LYS A 15 -5.063 -0.301 0.136 1.00 0.00 N ATOM 194 CA LYS A 15 -3.625 -0.312 -0.103 1.00 0.00 C ATOM 195 C LYS A 15 -2.869 0.065 1.167 1.00 0.00 C ATOM 196 O LYS A 15 -3.459 0.563 2.123 1.00 0.00 O ATOM 197 CB LYS A 15 -3.266 0.655 -1.233 1.00 0.00 C ATOM 198 CG LYS A 15 -3.591 0.116 -2.618 1.00 0.00 C ATOM 199 CD LYS A 15 -4.463 1.082 -3.406 1.00 0.00 C ATOM 200 CE LYS A 15 -5.901 0.596 -3.489 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.544 0.976 -4.776 1.00 0.00 N ATOM 0 H LYS A 15 -5.555 0.488 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.334 -1.321 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.801 1.593 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.201 0.883 -1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.665 -0.067 -3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.101 -0.843 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.437 2.064 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.059 1.200 -4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.924 -0.488 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.473 1.013 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.523 0.626 -4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.545 2.012 -4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.014 0.557 -5.566 1.00 0.00 H new ATOM 215 N TYR A 16 -1.563 -0.180 1.173 1.00 0.00 N ATOM 216 CA TYR A 16 -0.729 0.131 2.330 1.00 0.00 C ATOM 217 C TYR A 16 -0.973 1.557 2.825 1.00 0.00 C ATOM 218 O TYR A 16 -1.525 1.763 3.905 1.00 0.00 O ATOM 219 CB TYR A 16 0.744 -0.048 1.967 1.00 0.00 C ATOM 220 CG TYR A 16 1.578 -0.679 3.057 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.088 -1.741 3.807 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.855 -0.211 3.334 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.849 -2.319 4.805 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.624 -0.784 4.330 1.00 0.00 C ATOM 225 CZ TYR A 16 3.116 -1.837 5.062 1.00 0.00 C ATOM 226 OH TYR A 16 3.877 -2.409 6.056 1.00 0.00 O ATOM 0 H TYR A 16 -1.058 -0.593 0.389 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.995 -0.555 3.134 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.813 -0.663 1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.167 0.926 1.719 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.097 -2.121 3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.254 0.614 2.762 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.454 -3.143 5.381 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.616 -0.409 4.534 1.00 0.00 H new ATOM 0 HH TYR A 16 4.743 -1.954 6.108 1.00 0.00 H new ATOM 236 N LYS A 17 -0.557 2.535 2.025 1.00 0.00 N ATOM 237 CA LYS A 17 -0.724 3.944 2.378 1.00 0.00 C ATOM 238 C LYS A 17 -2.160 4.253 2.798 1.00 0.00 C ATOM 239 O LYS A 17 -2.410 5.213 3.528 1.00 0.00 O ATOM 240 CB LYS A 17 -0.328 4.831 1.196 1.00 0.00 C ATOM 241 CG LYS A 17 -1.117 4.543 -0.070 1.00 0.00 C ATOM 242 CD LYS A 17 -0.253 4.687 -1.313 1.00 0.00 C ATOM 243 CE LYS A 17 -0.538 5.988 -2.045 1.00 0.00 C ATOM 244 NZ LYS A 17 -0.599 5.796 -3.520 1.00 0.00 N ATOM 0 H LYS A 17 -0.101 2.378 1.126 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.073 4.153 3.227 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.469 5.876 1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.734 4.697 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.524 3.533 -0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.965 5.225 -0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.799 4.650 -1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.434 3.845 -1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.483 6.402 -1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.237 6.716 -1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.795 6.707 -3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.311 5.425 -3.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.356 5.121 -3.751 1.00 0.00 H new ATOM 258 N GLN A 18 -3.101 3.443 2.327 1.00 0.00 N ATOM 259 CA GLN A 18 -4.512 3.635 2.645 1.00 0.00 C ATOM 260 C GLN A 18 -4.910 2.884 3.910 1.00 0.00 C ATOM 261 O GLN A 18 -5.862 3.264 4.593 1.00 0.00 O ATOM 262 CB GLN A 18 -5.383 3.149 1.488 1.00 0.00 C ATOM 263 CG GLN A 18 -4.879 3.575 0.118 1.00 0.00 C ATOM 264 CD GLN A 18 -5.309 4.981 -0.248 1.00 0.00 C ATOM 265 OE1 GLN A 18 -4.869 5.957 0.359 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.178 5.092 -1.248 1.00 0.00 N ATOM 0 H GLN A 18 -2.912 2.644 1.721 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.666 4.702 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.441 2.061 1.521 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.396 3.526 1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.791 3.515 0.100 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.249 2.878 -0.634 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.517 4.256 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.506 6.013 -1.539 1.00 0.00 H new ATOM 275 N CYS A 19 -4.202 1.801 4.198 1.00 0.00 N ATOM 276 CA CYS A 19 -4.511 0.980 5.359 1.00 0.00 C ATOM 277 C CYS A 19 -3.442 1.094 6.445 1.00 0.00 C ATOM 278 O CYS A 19 -3.615 1.827 7.419 1.00 0.00 O ATOM 279 CB CYS A 19 -4.674 -0.475 4.917 1.00 0.00 C ATOM 280 SG CYS A 19 -5.461 -1.543 6.145 1.00 0.00 S ATOM 0 H CYS A 19 -3.411 1.471 3.645 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.443 1.342 5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.263 -0.500 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.692 -0.881 4.676 1.00 0.00 H new ATOM 285 N HIS A 20 -2.346 0.360 6.283 1.00 0.00 N ATOM 286 CA HIS A 20 -1.265 0.378 7.264 1.00 0.00 C ATOM 287 C HIS A 20 -0.116 1.274 6.813 1.00 0.00 C ATOM 288 O HIS A 20 0.384 2.092 7.584 1.00 0.00 O ATOM 289 CB HIS A 20 -0.753 -1.041 7.514 1.00 0.00 C ATOM 290 CG HIS A 20 -1.566 -1.801 8.517 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.459 -2.770 8.130 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.583 -1.696 9.867 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.996 -3.233 9.244 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.497 -2.612 10.324 1.00 0.00 N ATOM 0 H HIS A 20 -2.182 -0.253 5.485 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.666 0.785 8.192 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.749 -1.589 6.572 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.280 -0.991 7.858 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.991 -1.021 10.468 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.742 -4.013 9.281 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.749 -2.787 11.297 1.00 0.00 H new ATOM 302 N GLY A 21 0.301 1.113 5.561 1.00 0.00 N ATOM 303 CA GLY A 21 1.391 1.914 5.029 1.00 0.00 C ATOM 304 C GLY A 21 1.238 3.392 5.337 1.00 0.00 C ATOM 305 O GLY A 21 2.228 4.118 5.438 1.00 0.00 O ATOM 0 H GLY A 21 -0.096 0.442 4.904 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.334 1.557 5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.444 1.776 3.949 1.00 0.00 H new ATOM 309 N ARG A 22 -0.005 3.838 5.486 1.00 0.00 N ATOM 310 CA ARG A 22 -0.287 5.239 5.785 1.00 0.00 C ATOM 311 C ARG A 22 0.362 6.160 4.756 1.00 0.00 C ATOM 312 O ARG A 22 1.557 6.480 4.920 1.00 0.00 O ATOM 313 CB ARG A 22 0.211 5.592 7.188 1.00 0.00 C ATOM 314 CG ARG A 22 -0.776 5.241 8.290 1.00 0.00 C ATOM 315 CD ARG A 22 -1.679 6.417 8.627 1.00 0.00 C ATOM 316 NE ARG A 22 -2.156 6.363 10.006 1.00 0.00 N ATOM 317 CZ ARG A 22 -3.128 7.138 10.485 1.00 0.00 C ATOM 318 NH1 ARG A 22 -3.728 8.023 9.701 1.00 0.00 N ATOM 319 NH2 ARG A 22 -3.500 7.026 11.753 1.00 0.00 N ATOM 320 OXT ARG A 22 -0.332 6.552 3.794 1.00 0.00 O ATOM 0 H ARG A 22 -0.834 3.250 5.405 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.367 5.382 5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.150 5.071 7.373 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.426 6.660 7.230 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.384 4.392 7.978 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.232 4.932 9.182 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.136 7.348 8.468 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.532 6.425 7.948 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.720 5.693 10.639 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.446 8.113 8.725 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.472 8.613 10.074 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.042 6.347 12.361 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.244 7.619 12.120 1.00 0.00 H new TER 334 ARG A 22 HETATM 335 ZN ZN A 23 -3.718 -3.097 6.489 1.00 0.00 ZN