USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0412 K(o=-0.041,f=-1.7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.557 -3.317 2.000 1.00 0.00 N ATOM 2 CA LYS A 1 9.656 -2.243 1.505 1.00 0.00 C ATOM 3 C LYS A 1 8.574 -2.810 0.591 1.00 0.00 C ATOM 4 O LYS A 1 8.872 -3.462 -0.409 1.00 0.00 O ATOM 5 CB LYS A 1 10.499 -1.209 0.756 1.00 0.00 C ATOM 6 CG LYS A 1 10.348 0.205 1.297 1.00 0.00 C ATOM 7 CD LYS A 1 9.492 1.066 0.381 1.00 0.00 C ATOM 8 CE LYS A 1 8.562 1.971 1.175 1.00 0.00 C ATOM 9 NZ LYS A 1 8.477 3.335 0.585 1.00 0.00 N ATOM 0 H1 LYS A 1 11.283 -2.903 2.619 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.003 -4.016 2.535 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.016 -3.785 1.192 1.00 0.00 H new ATOM 0 HA LYS A 1 9.154 -1.774 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.548 -1.500 0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.219 -1.218 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.898 0.170 2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.332 0.659 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.136 1.673 -0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.904 0.426 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.567 1.528 1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.915 2.042 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.834 3.920 1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.422 3.768 0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.115 3.270 -0.388 1.00 0.00 H new ATOM 25 N VAL A 2 7.318 -2.557 0.942 1.00 0.00 N ATOM 26 CA VAL A 2 6.191 -3.041 0.154 1.00 0.00 C ATOM 27 C VAL A 2 5.589 -1.923 -0.688 1.00 0.00 C ATOM 28 O VAL A 2 5.578 -0.762 -0.279 1.00 0.00 O ATOM 29 CB VAL A 2 5.087 -3.632 1.054 1.00 0.00 C ATOM 30 CG1 VAL A 2 4.507 -2.562 1.969 1.00 0.00 C ATOM 31 CG2 VAL A 2 3.992 -4.268 0.210 1.00 0.00 C ATOM 0 H VAL A 2 7.055 -2.019 1.768 1.00 0.00 H new ATOM 0 HA VAL A 2 6.578 -3.822 -0.500 1.00 0.00 H new ATOM 0 HB VAL A 2 5.533 -4.407 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.730 -3.001 2.595 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.297 -2.157 2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.078 -1.761 1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.222 -4.679 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.550 -3.514 -0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.418 -5.067 -0.397 1.00 0.00 H new ATOM 41 N GLY A 3 5.075 -2.280 -1.862 1.00 0.00 N ATOM 42 CA GLY A 3 4.465 -1.291 -2.725 1.00 0.00 C ATOM 43 C GLY A 3 3.301 -0.602 -2.043 1.00 0.00 C ATOM 44 O GLY A 3 2.185 -1.115 -2.041 1.00 0.00 O ATOM 0 H GLY A 3 5.071 -3.232 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.210 -0.549 -3.014 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.120 -1.770 -3.641 1.00 0.00 H new ATOM 48 N ARG A 4 3.570 0.550 -1.439 1.00 0.00 N ATOM 49 CA ARG A 4 2.548 1.302 -0.724 1.00 0.00 C ATOM 50 C ARG A 4 1.257 1.439 -1.531 1.00 0.00 C ATOM 51 O ARG A 4 0.174 1.573 -0.961 1.00 0.00 O ATOM 52 CB ARG A 4 3.072 2.685 -0.353 1.00 0.00 C ATOM 53 CG ARG A 4 2.432 3.246 0.902 1.00 0.00 C ATOM 54 CD ARG A 4 3.061 4.569 1.304 1.00 0.00 C ATOM 55 NE ARG A 4 2.325 5.220 2.385 1.00 0.00 N ATOM 56 CZ ARG A 4 2.425 6.515 2.675 1.00 0.00 C ATOM 57 NH1 ARG A 4 3.230 7.300 1.969 1.00 0.00 N ATOM 58 NH2 ARG A 4 1.719 7.027 3.674 1.00 0.00 N ATOM 0 H ARG A 4 4.493 0.985 -1.431 1.00 0.00 H new ATOM 0 HA ARG A 4 2.314 0.741 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.151 2.632 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.893 3.369 -1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.364 3.385 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.537 2.530 1.717 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.091 4.400 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.096 5.231 0.439 1.00 0.00 H new ATOM 0 HE ARG A 4 1.698 4.648 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.776 6.911 1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.303 8.292 2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.099 6.428 4.220 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.796 8.020 3.896 1.00 0.00 H new ATOM 72 N ASN A 5 1.375 1.418 -2.853 1.00 0.00 N ATOM 73 CA ASN A 5 0.211 1.552 -3.723 1.00 0.00 C ATOM 74 C ASN A 5 -0.471 0.204 -3.969 1.00 0.00 C ATOM 75 O ASN A 5 -1.465 0.126 -4.691 1.00 0.00 O ATOM 76 CB ASN A 5 0.617 2.180 -5.057 1.00 0.00 C ATOM 77 CG ASN A 5 -0.536 2.893 -5.735 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.660 2.896 -5.234 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.262 3.502 -6.884 1.00 0.00 N ATOM 0 H ASN A 5 2.261 1.310 -3.346 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.503 2.202 -3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.430 2.887 -4.890 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.000 1.404 -5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.998 3.997 -7.387 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.685 3.474 -7.263 1.00 0.00 H new ATOM 86 N ASP A 6 0.069 -0.853 -3.369 1.00 0.00 N ATOM 87 CA ASP A 6 -0.486 -2.192 -3.526 1.00 0.00 C ATOM 88 C ASP A 6 -1.330 -2.569 -2.311 1.00 0.00 C ATOM 89 O ASP A 6 -1.015 -2.188 -1.183 1.00 0.00 O ATOM 90 CB ASP A 6 0.647 -3.207 -3.721 1.00 0.00 C ATOM 91 CG ASP A 6 0.159 -4.644 -3.718 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.041 -5.201 -2.618 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.022 -5.212 -4.815 1.00 0.00 O ATOM 0 H ASP A 6 0.892 -0.807 -2.768 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.129 -2.203 -4.406 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.153 -3.002 -4.664 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.385 -3.077 -2.929 1.00 0.00 H new ATOM 98 N PRO A 7 -2.419 -3.331 -2.523 1.00 0.00 N ATOM 99 CA PRO A 7 -3.311 -3.765 -1.447 1.00 0.00 C ATOM 100 C PRO A 7 -2.548 -4.231 -0.210 1.00 0.00 C ATOM 101 O PRO A 7 -1.760 -5.175 -0.273 1.00 0.00 O ATOM 102 CB PRO A 7 -4.097 -4.934 -2.069 1.00 0.00 C ATOM 103 CG PRO A 7 -3.533 -5.129 -3.443 1.00 0.00 C ATOM 104 CD PRO A 7 -2.875 -3.835 -3.820 1.00 0.00 C ATOM 0 HA PRO A 7 -3.946 -2.951 -1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.988 -5.839 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.162 -4.708 -2.113 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.814 -5.948 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.320 -5.386 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.047 -3.986 -4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.572 -3.149 -4.301 1.00 0.00 H new ATOM 112 N CYS A 8 -2.788 -3.553 0.913 1.00 0.00 N ATOM 113 CA CYS A 8 -2.132 -3.877 2.182 1.00 0.00 C ATOM 114 C CYS A 8 -1.972 -5.389 2.366 1.00 0.00 C ATOM 115 O CYS A 8 -2.903 -6.153 2.114 1.00 0.00 O ATOM 116 CB CYS A 8 -2.939 -3.297 3.345 1.00 0.00 C ATOM 117 SG CYS A 8 -1.957 -2.911 4.813 1.00 0.00 S ATOM 0 H CYS A 8 -3.438 -2.769 0.970 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.136 -3.435 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.439 -2.389 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.719 -4.007 3.620 1.00 0.00 H new ATOM 122 N PRO A 9 -0.783 -5.840 2.809 1.00 0.00 N ATOM 123 CA PRO A 9 -0.509 -7.266 3.023 1.00 0.00 C ATOM 124 C PRO A 9 -1.433 -7.892 4.062 1.00 0.00 C ATOM 125 O PRO A 9 -1.624 -9.108 4.082 1.00 0.00 O ATOM 126 CB PRO A 9 0.944 -7.291 3.516 1.00 0.00 C ATOM 127 CG PRO A 9 1.216 -5.906 3.996 1.00 0.00 C ATOM 128 CD PRO A 9 0.385 -5.003 3.134 1.00 0.00 C ATOM 0 HA PRO A 9 -0.673 -7.844 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.076 -8.019 4.317 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.627 -7.572 2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.949 -5.797 5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.275 -5.663 3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.096 -4.094 3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.922 -4.694 2.237 1.00 0.00 H new ATOM 136 N CYS A 10 -2.006 -7.059 4.927 1.00 0.00 N ATOM 137 CA CYS A 10 -2.909 -7.542 5.967 1.00 0.00 C ATOM 138 C CYS A 10 -4.082 -8.307 5.361 1.00 0.00 C ATOM 139 O CYS A 10 -4.529 -9.313 5.911 1.00 0.00 O ATOM 140 CB CYS A 10 -3.424 -6.373 6.812 1.00 0.00 C ATOM 141 SG CYS A 10 -4.482 -5.216 5.912 1.00 0.00 S ATOM 0 H CYS A 10 -1.861 -6.049 4.928 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.350 -8.223 6.608 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.980 -6.771 7.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.571 -5.828 7.216 1.00 0.00 H new ATOM 146 N GLY A 11 -4.575 -7.825 4.223 1.00 0.00 N ATOM 147 CA GLY A 11 -5.688 -8.480 3.562 1.00 0.00 C ATOM 148 C GLY A 11 -7.023 -7.841 3.895 1.00 0.00 C ATOM 149 O GLY A 11 -8.043 -8.525 3.975 1.00 0.00 O ATOM 0 H GLY A 11 -4.223 -6.994 3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.534 -8.450 2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.710 -9.531 3.851 1.00 0.00 H new ATOM 153 N SER A 12 -7.016 -6.526 4.090 1.00 0.00 N ATOM 154 CA SER A 12 -8.236 -5.797 4.417 1.00 0.00 C ATOM 155 C SER A 12 -8.937 -5.312 3.150 1.00 0.00 C ATOM 156 O SER A 12 -10.160 -5.179 3.118 1.00 0.00 O ATOM 157 CB SER A 12 -7.916 -4.606 5.323 1.00 0.00 C ATOM 158 OG SER A 12 -8.089 -4.944 6.688 1.00 0.00 O ATOM 0 H SER A 12 -6.180 -5.944 4.027 1.00 0.00 H new ATOM 0 HA SER A 12 -8.905 -6.477 4.944 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.890 -4.281 5.153 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.563 -3.767 5.068 1.00 0.00 H new ATOM 0 HG SER A 12 -7.877 -4.167 7.247 1.00 0.00 H new ATOM 164 N GLY A 13 -8.153 -5.050 2.110 1.00 0.00 N ATOM 165 CA GLY A 13 -8.713 -4.582 0.856 1.00 0.00 C ATOM 166 C GLY A 13 -8.145 -3.241 0.434 1.00 0.00 C ATOM 167 O GLY A 13 -8.079 -2.932 -0.756 1.00 0.00 O ATOM 0 H GLY A 13 -7.138 -5.154 2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.517 -5.318 0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.796 -4.501 0.953 1.00 0.00 H new ATOM 171 N LYS A 14 -7.732 -2.443 1.414 1.00 0.00 N ATOM 172 CA LYS A 14 -7.164 -1.127 1.143 1.00 0.00 C ATOM 173 C LYS A 14 -5.657 -1.221 0.936 1.00 0.00 C ATOM 174 O LYS A 14 -4.999 -2.101 1.489 1.00 0.00 O ATOM 175 CB LYS A 14 -7.472 -0.171 2.297 1.00 0.00 C ATOM 176 CG LYS A 14 -8.939 0.220 2.390 1.00 0.00 C ATOM 177 CD LYS A 14 -9.652 -0.541 3.497 1.00 0.00 C ATOM 178 CE LYS A 14 -10.554 -1.628 2.934 1.00 0.00 C ATOM 179 NZ LYS A 14 -11.968 -1.172 2.820 1.00 0.00 N ATOM 0 H LYS A 14 -7.780 -2.685 2.404 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.616 -0.742 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.169 -0.637 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.871 0.731 2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.020 1.291 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.430 0.022 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.916 -0.988 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.245 0.153 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.190 -1.930 1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.507 -2.508 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.551 -1.941 2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.324 -0.908 3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.017 -0.348 2.187 1.00 0.00 H new ATOM 193 N LYS A 15 -5.112 -0.304 0.140 1.00 0.00 N ATOM 194 CA LYS A 15 -3.679 -0.288 -0.129 1.00 0.00 C ATOM 195 C LYS A 15 -2.908 0.159 1.107 1.00 0.00 C ATOM 196 O LYS A 15 -3.489 0.677 2.059 1.00 0.00 O ATOM 197 CB LYS A 15 -3.363 0.636 -1.308 1.00 0.00 C ATOM 198 CG LYS A 15 -3.676 0.022 -2.662 1.00 0.00 C ATOM 199 CD LYS A 15 -5.173 -0.135 -2.872 1.00 0.00 C ATOM 200 CE LYS A 15 -5.891 1.205 -2.808 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.831 1.386 -3.949 1.00 0.00 N ATOM 0 H LYS A 15 -5.639 0.434 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.370 -1.301 -0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.931 1.560 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.307 0.905 -1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.261 0.649 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.193 -0.952 -2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.358 -0.602 -3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.579 -0.803 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.441 1.278 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.157 2.011 -2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.300 2.311 -3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.303 1.342 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.547 0.632 -3.932 1.00 0.00 H new ATOM 215 N TYR A 16 -1.596 -0.047 1.087 1.00 0.00 N ATOM 216 CA TYR A 16 -0.740 0.330 2.207 1.00 0.00 C ATOM 217 C TYR A 16 -1.017 1.762 2.665 1.00 0.00 C ATOM 218 O TYR A 16 -1.464 1.989 3.790 1.00 0.00 O ATOM 219 CB TYR A 16 0.728 0.186 1.806 1.00 0.00 C ATOM 220 CG TYR A 16 1.610 -0.429 2.871 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.136 -1.432 3.710 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.921 0.000 3.037 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.943 -1.988 4.684 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.735 -0.552 4.008 1.00 0.00 C ATOM 225 CZ TYR A 16 3.241 -1.544 4.829 1.00 0.00 C ATOM 226 OH TYR A 16 4.048 -2.096 5.798 1.00 0.00 O ATOM 0 H TYR A 16 -1.100 -0.474 0.305 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.960 -0.337 3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.788 -0.425 0.905 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.120 1.170 1.550 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.120 -1.782 3.598 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.310 0.778 2.397 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.560 -2.766 5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.752 -0.208 4.123 1.00 0.00 H new ATOM 0 HH TYR A 16 4.932 -1.674 5.767 1.00 0.00 H new ATOM 236 N LYS A 17 -0.740 2.724 1.789 1.00 0.00 N ATOM 237 CA LYS A 17 -0.953 4.137 2.102 1.00 0.00 C ATOM 238 C LYS A 17 -2.371 4.387 2.611 1.00 0.00 C ATOM 239 O LYS A 17 -2.619 5.351 3.336 1.00 0.00 O ATOM 240 CB LYS A 17 -0.686 5.001 0.868 1.00 0.00 C ATOM 241 CG LYS A 17 -1.257 4.420 -0.418 1.00 0.00 C ATOM 242 CD LYS A 17 -2.046 5.458 -1.203 1.00 0.00 C ATOM 243 CE LYS A 17 -1.274 5.941 -2.421 1.00 0.00 C ATOM 244 NZ LYS A 17 -2.137 6.717 -3.354 1.00 0.00 N ATOM 0 H LYS A 17 -0.367 2.552 0.855 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.254 4.410 2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.111 5.992 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.390 5.131 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.445 4.036 -1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.903 3.575 -0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.997 5.030 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.277 6.306 -0.558 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.438 6.562 -2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.851 5.084 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.573 7.028 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.920 6.117 -3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.521 7.549 -2.861 1.00 0.00 H new ATOM 258 N GLN A 18 -3.299 3.519 2.223 1.00 0.00 N ATOM 259 CA GLN A 18 -4.691 3.651 2.636 1.00 0.00 C ATOM 260 C GLN A 18 -4.953 2.910 3.943 1.00 0.00 C ATOM 261 O GLN A 18 -5.865 3.257 4.692 1.00 0.00 O ATOM 262 CB GLN A 18 -5.616 3.100 1.552 1.00 0.00 C ATOM 263 CG GLN A 18 -5.284 3.597 0.154 1.00 0.00 C ATOM 264 CD GLN A 18 -6.211 4.705 -0.306 1.00 0.00 C ATOM 265 OE1 GLN A 18 -6.030 5.870 0.050 1.00 0.00 O ATOM 266 NE2 GLN A 18 -7.213 4.346 -1.101 1.00 0.00 N ATOM 0 H GLN A 18 -3.112 2.716 1.623 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.892 4.711 2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.565 2.011 1.562 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.644 3.373 1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.256 3.958 0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.343 2.765 -0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.325 3.369 -1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.870 5.048 -1.442 1.00 0.00 H new ATOM 275 N CYS A 19 -4.160 1.878 4.199 1.00 0.00 N ATOM 276 CA CYS A 19 -4.320 1.075 5.402 1.00 0.00 C ATOM 277 C CYS A 19 -3.113 1.231 6.341 1.00 0.00 C ATOM 278 O CYS A 19 -2.824 2.338 6.795 1.00 0.00 O ATOM 279 CB CYS A 19 -4.546 -0.386 5.004 1.00 0.00 C ATOM 280 SG CYS A 19 -5.238 -1.416 6.319 1.00 0.00 S ATOM 0 H CYS A 19 -3.400 1.578 3.589 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.191 1.426 5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.215 -0.417 4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.596 -0.815 4.684 1.00 0.00 H new ATOM 285 N HIS A 20 -2.414 0.133 6.641 1.00 0.00 N ATOM 286 CA HIS A 20 -1.259 0.186 7.532 1.00 0.00 C ATOM 287 C HIS A 20 -0.188 1.128 6.991 1.00 0.00 C ATOM 288 O HIS A 20 0.393 1.915 7.738 1.00 0.00 O ATOM 289 CB HIS A 20 -0.673 -1.212 7.727 1.00 0.00 C ATOM 290 CG HIS A 20 -1.480 -2.077 8.646 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.459 -2.913 8.167 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.415 -2.198 9.994 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.965 -3.521 9.225 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.364 -3.120 10.356 1.00 0.00 N ATOM 0 H HIS A 20 -2.628 -0.797 6.281 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.597 0.569 8.495 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.593 -1.702 6.757 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.339 -1.121 8.122 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.745 -1.670 10.656 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.762 -4.249 9.185 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.573 -3.439 11.302 1.00 0.00 H new ATOM 302 N GLY A 21 0.071 1.042 5.691 1.00 0.00 N ATOM 303 CA GLY A 21 1.075 1.892 5.074 1.00 0.00 C ATOM 304 C GLY A 21 0.840 3.367 5.345 1.00 0.00 C ATOM 305 O GLY A 21 1.770 4.171 5.284 1.00 0.00 O ATOM 0 H GLY A 21 -0.396 0.399 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.061 1.611 5.445 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.079 1.721 3.998 1.00 0.00 H new ATOM 309 N ARG A 22 -0.405 3.724 5.644 1.00 0.00 N ATOM 310 CA ARG A 22 -0.758 5.111 5.924 1.00 0.00 C ATOM 311 C ARG A 22 0.070 5.662 7.081 1.00 0.00 C ATOM 312 O ARG A 22 0.517 6.824 6.987 1.00 0.00 O ATOM 313 CB ARG A 22 -2.249 5.222 6.250 1.00 0.00 C ATOM 314 CG ARG A 22 -2.746 6.656 6.337 1.00 0.00 C ATOM 315 CD ARG A 22 -3.799 6.818 7.423 1.00 0.00 C ATOM 316 NE ARG A 22 -3.515 7.953 8.296 1.00 0.00 N ATOM 317 CZ ARG A 22 -4.055 8.115 9.502 1.00 0.00 C ATOM 318 NH1 ARG A 22 -4.907 7.217 9.981 1.00 0.00 N ATOM 319 NH2 ARG A 22 -3.742 9.177 10.232 1.00 0.00 N ATOM 320 OXT ARG A 22 0.263 4.926 8.072 1.00 0.00 O ATOM 0 H ARG A 22 -1.187 3.071 5.699 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.541 5.702 5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.820 4.694 5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.444 4.720 7.198 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.907 7.321 6.541 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.164 6.956 5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.778 6.951 6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.849 5.906 8.018 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.864 8.664 7.962 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.151 6.398 9.424 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.318 7.346 10.906 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.087 9.870 9.869 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.156 9.301 11.156 1.00 0.00 H new TER 334 ARG A 22 HETATM 335 ZN ZN A 23 -3.606 -3.105 6.486 1.00 0.00 ZN