USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 163 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 4 ASN :FLIP amide:sc= -3.23! C(o=-3.8!,f=-3.2!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0.526 K(o=0.53,f=-2.9!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.492) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 2.814 1.704 -7.198 1.00 0.00 N ATOM 33 CA CYS A 3 2.398 0.825 -6.064 1.00 0.00 C ATOM 34 C CYS A 3 3.545 -0.137 -5.715 1.00 0.00 C ATOM 35 O CYS A 3 3.584 -1.256 -6.260 1.00 0.00 O ATOM 36 CB CYS A 3 1.051 0.235 -6.317 1.00 0.00 C ATOM 37 SG CYS A 3 0.424 -1.020 -5.123 1.00 0.00 S ATOM 0 HA CYS A 3 2.239 1.391 -5.146 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.330 1.051 -6.354 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.066 -0.222 -7.306 1.00 0.00 H new ATOM 42 N ASN A 4 3.841 -0.047 -4.390 1.00 0.00 N ATOM 43 CA ASN A 4 4.633 -1.056 -3.691 1.00 0.00 C ATOM 44 C ASN A 4 3.951 -1.426 -2.374 1.00 0.00 C ATOM 45 O ASN A 4 4.339 -0.936 -1.304 1.00 0.00 O ATOM 46 CB ASN A 4 6.048 -0.482 -3.459 1.00 0.00 C ATOM 47 CG ASN A 4 7.166 -1.420 -3.784 1.00 0.00 C ATOM 48 OD1 ASN A 4 6.891 -2.729 -3.778 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 8.211 -0.985 -4.337 1.00 0.00 N flip ATOM 0 H ASN A 4 3.534 0.723 -3.796 1.00 0.00 H new ATOM 0 HA ASN A 4 4.713 -1.967 -4.284 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.162 0.420 -4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.136 -0.182 -2.415 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.410 0.015 -4.335 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.858 -1.633 -4.786 1.00 0.00 H new ATOM 56 N CYS A 5 3.094 -2.446 -2.435 1.00 0.00 N ATOM 57 CA CYS A 5 2.653 -3.104 -1.185 1.00 0.00 C ATOM 58 C CYS A 5 3.828 -3.842 -0.567 1.00 0.00 C ATOM 59 O CYS A 5 3.777 -4.258 0.598 1.00 0.00 O ATOM 60 CB CYS A 5 1.367 -3.801 -1.315 1.00 0.00 C ATOM 61 SG CYS A 5 0.763 -4.936 -0.026 1.00 0.00 S ATOM 0 H CYS A 5 2.700 -2.829 -3.294 1.00 0.00 H new ATOM 0 HA CYS A 5 2.373 -2.367 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.603 -3.034 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.408 -4.370 -2.244 1.00 0.00 H new ATOM 66 N ASN A 6 4.964 -3.762 -1.244 1.00 0.00 N ATOM 67 CA ASN A 6 6.168 -4.456 -0.799 1.00 0.00 C ATOM 68 C ASN A 6 7.181 -3.469 -0.254 1.00 0.00 C ATOM 69 O ASN A 6 8.020 -3.841 0.585 1.00 0.00 O ATOM 70 CB ASN A 6 6.655 -5.328 -1.969 1.00 0.00 C ATOM 71 CG ASN A 6 6.928 -6.760 -1.586 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.094 -7.196 -1.539 1.00 0.00 O ATOM 73 ND2 ASN A 6 5.866 -7.576 -1.554 1.00 0.00 N ATOM 0 H ASN A 6 5.079 -3.224 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 6 5.978 -5.123 0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.906 -5.310 -2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.565 -4.892 -2.381 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.000 -8.585 -1.489 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.923 -7.188 -1.594 1.00 0.00 H new ATOM 80 N ARG A 7 6.968 -2.184 -0.517 1.00 0.00 N ATOM 81 CA ARG A 7 7.417 -1.143 0.467 1.00 0.00 C ATOM 82 C ARG A 7 6.197 -0.839 1.350 1.00 0.00 C ATOM 83 O ARG A 7 5.117 -1.418 1.121 1.00 0.00 O ATOM 84 CB ARG A 7 7.857 0.096 -0.301 1.00 0.00 C ATOM 85 CG ARG A 7 9.198 0.657 0.155 1.00 0.00 C ATOM 86 CD ARG A 7 10.333 -0.174 -0.346 1.00 0.00 C ATOM 87 NE ARG A 7 10.079 -1.604 -0.249 1.00 0.00 N ATOM 88 CZ ARG A 7 9.918 -2.396 -1.313 1.00 0.00 C ATOM 89 NH1 ARG A 7 9.857 -1.897 -2.545 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.950 -3.720 -1.152 1.00 0.00 N ATOM 0 H ARG A 7 6.511 -1.826 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 7 8.256 -1.475 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.917 -0.148 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.095 0.868 -0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.308 1.680 -0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.227 0.697 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.533 0.084 -1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.232 0.069 0.221 1.00 0.00 H new ATOM 0 HE ARG A 7 10.021 -2.023 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.934 -0.891 -2.692 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.734 -2.521 -3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.096 -4.118 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.828 -4.335 -1.957 1.00 0.00 H new ATOM 104 N ILE A 8 6.533 -0.480 2.600 1.00 0.00 N ATOM 105 CA ILE A 8 5.607 -0.619 3.711 1.00 0.00 C ATOM 106 C ILE A 8 5.345 0.739 4.362 1.00 0.00 C ATOM 107 O ILE A 8 4.935 0.812 5.522 1.00 0.00 O ATOM 108 CB ILE A 8 6.086 -1.707 4.728 1.00 0.00 C ATOM 109 CG1 ILE A 8 4.912 -2.118 5.653 1.00 0.00 C ATOM 110 CG2 ILE A 8 6.728 -2.929 4.025 1.00 0.00 C ATOM 111 CD1 ILE A 8 3.586 -2.454 4.931 1.00 0.00 C ATOM 0 H ILE A 8 7.441 -0.093 2.856 1.00 0.00 H new ATOM 0 HA ILE A 8 4.652 -0.976 3.326 1.00 0.00 H new ATOM 0 HB ILE A 8 6.874 -1.272 5.343 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.218 -2.986 6.237 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.727 -1.308 6.359 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.044 -3.655 4.774 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.999 -3.389 3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.593 -2.603 3.448 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.830 -2.729 5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.246 -1.583 4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.745 -3.287 4.246 1.00 0.00 H new ATOM 123 N ILE A 9 5.167 1.730 3.481 1.00 0.00 N ATOM 124 CA ILE A 9 4.405 2.929 3.813 1.00 0.00 C ATOM 125 C ILE A 9 3.734 3.467 2.540 1.00 0.00 C ATOM 126 O ILE A 9 4.443 3.752 1.562 1.00 0.00 O ATOM 127 CB ILE A 9 5.336 3.994 4.484 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.635 4.140 3.641 1.00 0.00 C ATOM 129 CG2 ILE A 9 4.638 5.356 4.697 1.00 0.00 C ATOM 130 CD1 ILE A 9 7.660 3.000 3.831 1.00 0.00 C ATOM 0 H ILE A 9 5.543 1.721 2.533 1.00 0.00 H new ATOM 0 HA ILE A 9 3.624 2.689 4.534 1.00 0.00 H new ATOM 0 HB ILE A 9 5.589 3.640 5.483 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.363 4.194 2.587 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.113 5.086 3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.334 6.052 5.165 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.318 5.755 3.735 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.769 5.223 5.342 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.532 3.187 3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.966 2.957 4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.206 2.051 3.547 1.00 0.00 H new ATOM 142 N ILE A 10 2.441 3.218 2.423 1.00 0.00 N ATOM 143 CA ILE A 10 1.834 2.960 1.069 1.00 0.00 C ATOM 144 C ILE A 10 1.262 4.241 0.559 1.00 0.00 C ATOM 145 O ILE A 10 1.084 5.186 1.414 1.00 0.00 O ATOM 146 CB ILE A 10 1.315 1.553 1.043 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.065 0.806 1.485 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.740 0.838 -0.306 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.362 -0.669 1.944 1.00 0.00 C ATOM 0 H ILE A 10 1.785 3.183 3.203 1.00 0.00 H new ATOM 0 HA ILE A 10 2.392 2.804 0.146 1.00 0.00 H new ATOM 0 HB ILE A 10 1.703 1.560 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.405 1.348 2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.651 0.788 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.357 -0.183 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.328 1.386 -1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.827 0.818 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.568 -1.150 2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.805 -1.225 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.055 -0.656 2.785 1.00 0.00 H new ATOM 161 N PRO A 11 1.693 4.680 -0.674 1.00 0.00 N ATOM 162 CA PRO A 11 0.899 5.798 -1.250 1.00 0.00 C ATOM 163 C PRO A 11 -0.512 5.246 -1.579 1.00 0.00 C ATOM 164 O PRO A 11 -0.614 3.984 -1.645 1.00 0.00 O ATOM 165 CB PRO A 11 1.889 6.086 -2.388 1.00 0.00 C ATOM 166 CG PRO A 11 2.107 4.658 -2.891 1.00 0.00 C ATOM 167 CD PRO A 11 2.368 3.830 -1.643 1.00 0.00 C ATOM 0 HA PRO A 11 0.636 6.699 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.471 6.741 -3.152 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.809 6.553 -2.036 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.233 4.293 -3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.950 4.608 -3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.937 2.830 -1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.430 3.708 -1.431 1.00 0.00 H new ATOM 175 N HIS A 12 -1.542 5.963 -1.139 1.00 0.00 N ATOM 176 CA HIS A 12 -2.683 5.316 -0.418 1.00 0.00 C ATOM 177 C HIS A 12 -3.787 4.910 -1.361 1.00 0.00 C ATOM 178 O HIS A 12 -4.711 4.097 -0.997 1.00 0.00 O ATOM 179 CB HIS A 12 -3.057 6.101 0.827 1.00 0.00 C ATOM 180 CG HIS A 12 -3.192 7.587 0.610 1.00 0.00 C ATOM 181 ND1 HIS A 12 -3.117 8.198 -0.616 1.00 0.00 N ATOM 182 CD2 HIS A 12 -3.114 8.585 1.530 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.938 9.503 -0.440 1.00 0.00 C ATOM 184 NE2 HIS A 12 -3.075 9.769 0.841 1.00 0.00 N ATOM 0 H HIS A 12 -1.630 6.973 -1.255 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.377 4.352 -0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.000 5.716 1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.302 5.925 1.593 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.088 8.467 2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.718 10.222 -1.215 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.141 10.700 1.252 1.00 0.00 H new ATOM 193 N MET A 13 -3.391 4.811 -2.652 1.00 0.00 N ATOM 194 CA MET A 13 -3.934 3.860 -3.620 1.00 0.00 C ATOM 195 C MET A 13 -3.402 2.459 -3.352 1.00 0.00 C ATOM 196 O MET A 13 -4.156 1.589 -2.862 1.00 0.00 O ATOM 197 CB MET A 13 -3.693 4.347 -5.043 1.00 0.00 C ATOM 198 CG MET A 13 -4.066 5.808 -5.177 1.00 0.00 C ATOM 199 SD MET A 13 -3.558 6.355 -6.844 1.00 0.00 S ATOM 200 CE MET A 13 -3.452 8.136 -6.564 1.00 0.00 C ATOM 0 H MET A 13 -2.667 5.410 -3.048 1.00 0.00 H new ATOM 0 HA MET A 13 -5.016 3.798 -3.502 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.645 4.208 -5.308 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.280 3.751 -5.741 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.139 5.944 -5.039 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.569 6.402 -4.411 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.151 8.632 -7.487 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.425 8.513 -6.250 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.716 8.339 -5.786 1.00 0.00 H new ATOM 210 N CYS A 14 -2.070 2.362 -3.239 1.00 0.00 N ATOM 211 CA CYS A 14 -1.427 1.118 -2.882 1.00 0.00 C ATOM 212 C CYS A 14 -1.809 0.666 -1.489 1.00 0.00 C ATOM 213 O CYS A 14 -1.844 -0.508 -1.127 1.00 0.00 O ATOM 214 CB CYS A 14 0.115 1.220 -2.910 1.00 0.00 C ATOM 215 SG CYS A 14 0.915 -0.369 -3.270 1.00 0.00 S ATOM 0 H CYS A 14 -1.428 3.139 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.769 0.402 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.413 1.951 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.468 1.590 -1.948 1.00 0.00 H new ATOM 220 N TRP A 15 -2.102 1.644 -0.593 1.00 0.00 N ATOM 221 CA TRP A 15 -2.777 1.445 0.653 1.00 0.00 C ATOM 222 C TRP A 15 -4.028 0.558 0.346 1.00 0.00 C ATOM 223 O TRP A 15 -3.978 -0.648 0.538 1.00 0.00 O ATOM 224 CB TRP A 15 -3.299 2.667 1.369 1.00 0.00 C ATOM 225 CG TRP A 15 -2.459 3.360 2.416 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.106 3.603 2.238 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.929 4.412 3.291 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.688 4.529 3.175 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.787 5.112 3.731 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.194 4.958 3.536 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.876 6.287 4.490 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -4.283 6.018 4.414 1.00 0.00 C ATOM 233 CH2 TRP A 15 -3.146 6.665 4.894 1.00 0.00 C ATOM 0 H TRP A 15 -1.852 2.620 -0.754 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.024 1.019 1.315 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.539 3.408 0.607 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -4.238 2.384 1.845 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.480 3.143 1.488 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.281 4.741 3.411 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -5.074 4.561 3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.001 6.867 4.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.257 6.355 4.737 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.257 7.478 5.596 1.00 0.00 H new ATOM 244 N LYS A 16 -5.121 1.227 -0.045 1.00 0.00 N ATOM 245 CA LYS A 16 -6.408 0.648 0.008 1.00 0.00 C ATOM 246 C LYS A 16 -6.448 -0.707 -0.745 1.00 0.00 C ATOM 247 O LYS A 16 -6.362 -1.692 0.199 1.00 0.00 O ATOM 248 CB LYS A 16 -7.525 1.552 -0.480 1.00 0.00 C ATOM 249 CG LYS A 16 -7.684 2.858 0.305 1.00 0.00 C ATOM 250 CD LYS A 16 -7.895 4.080 -0.567 1.00 0.00 C ATOM 251 CE LYS A 16 -8.120 5.335 0.180 1.00 0.00 C ATOM 252 NZ LYS A 16 -8.005 6.519 -0.671 1.00 0.00 N ATOM 0 H LYS A 16 -5.105 2.182 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.596 0.482 1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.346 1.794 -1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.465 1.001 -0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.529 2.760 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.796 3.011 0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.024 4.206 -1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.750 3.902 -1.219 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.111 5.312 0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.398 5.404 0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.171 7.373 -0.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.051 6.558 -1.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.711 6.469 -1.433 1.00 0.00 H new ATOM 266 N LYS A 17 -5.342 -0.856 -1.576 1.00 0.00 N ATOM 267 CA LYS A 17 -5.234 -2.128 -2.272 1.00 0.00 C ATOM 268 C LYS A 17 -4.132 -3.122 -2.050 1.00 0.00 C ATOM 269 O LYS A 17 -4.428 -4.367 -2.184 1.00 0.00 O ATOM 270 CB LYS A 17 -5.206 -1.736 -3.744 1.00 0.00 C ATOM 271 CG LYS A 17 -6.426 -1.074 -4.308 1.00 0.00 C ATOM 272 CD LYS A 17 -6.480 0.438 -4.120 1.00 0.00 C ATOM 273 CE LYS A 17 -7.793 1.048 -4.393 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.780 2.505 -4.186 1.00 0.00 N ATOM 0 H LYS A 17 -4.606 -0.170 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.063 -2.702 -1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.359 -1.067 -3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.012 -2.636 -4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.482 -1.295 -5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.308 -1.515 -3.844 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.192 0.673 -3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.738 0.898 -4.773 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.087 0.831 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.544 0.597 -3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.724 2.822 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.085 2.745 -3.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.521 2.980 -5.075 1.00 0.00 H new ATOM 288 N CYS A 18 -3.104 -2.823 -1.297 1.00 0.00 N ATOM 289 CA CYS A 18 -2.426 -3.711 -0.359 1.00 0.00 C ATOM 290 C CYS A 18 -3.485 -4.410 0.524 1.00 0.00 C ATOM 291 O CYS A 18 -3.629 -5.632 0.441 1.00 0.00 O ATOM 292 CB CYS A 18 -1.537 -2.866 0.591 1.00 0.00 C ATOM 293 SG CYS A 18 -0.277 -3.933 1.393 1.00 0.00 S ATOM 0 H CYS A 18 -2.683 -1.894 -1.317 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.831 -4.434 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.047 -2.070 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.156 -2.387 1.350 1.00 0.00 H new ATOM 298 N GLY A 19 -4.604 -3.622 0.660 1.00 0.00 N ATOM 299 CA GLY A 19 -5.613 -4.098 1.623 1.00 0.00 C ATOM 300 C GLY A 19 -5.077 -3.503 3.014 1.00 0.00 C ATOM 301 O GLY A 19 -4.034 -3.972 3.492 1.00 0.00 O ATOM 0 H GLY A 19 -4.804 -2.751 0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.610 -3.729 1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.672 -5.186 1.643 1.00 0.00 H new ATOM 305 N LYS A 20 -5.289 -2.166 3.060 1.00 0.00 N ATOM 306 CA LYS A 20 -4.387 -1.184 3.531 1.00 0.00 C ATOM 307 C LYS A 20 -3.288 -0.915 4.470 1.00 0.00 C ATOM 308 O LYS A 20 -3.416 -0.771 5.697 1.00 0.00 O ATOM 309 CB LYS A 20 -4.986 0.218 3.097 1.00 0.00 C ATOM 310 CG LYS A 20 -5.985 0.801 4.003 1.00 0.00 C ATOM 311 CD LYS A 20 -5.421 1.481 5.258 1.00 0.00 C ATOM 312 CE LYS A 20 -5.578 2.943 5.259 1.00 0.00 C ATOM 313 NZ LYS A 20 -6.457 3.426 6.328 1.00 0.00 N ATOM 0 H LYS A 20 -6.166 -1.756 2.738 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.752 -2.067 3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.163 0.925 2.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.439 0.108 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.571 1.533 3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.671 0.013 4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.918 1.070 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.362 1.238 5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.598 3.408 5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.979 3.260 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.528 4.462 6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.403 3.008 6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.065 3.151 7.251 1.00 0.00 H new ATOM 327 N LYS A 21 -2.228 -0.216 3.878 1.00 0.00 N ATOM 328 CA LYS A 21 -1.352 0.696 4.578 1.00 0.00 C ATOM 329 C LYS A 21 -0.305 -0.077 5.404 1.00 0.00 C ATOM 330 O LYS A 21 0.584 -0.722 4.755 1.00 0.00 O ATOM 331 CB LYS A 21 -2.069 1.778 5.334 1.00 0.00 C ATOM 332 CG LYS A 21 -1.283 2.921 5.942 1.00 0.00 C ATOM 333 CD LYS A 21 0.122 3.144 5.459 1.00 0.00 C ATOM 334 CE LYS A 21 0.651 4.507 5.743 1.00 0.00 C ATOM 335 NZ LYS A 21 1.405 4.531 7.004 1.00 0.00 N ATOM 0 H LYS A 21 -1.999 -0.307 2.888 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.802 1.257 3.823 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.805 2.213 4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.622 1.298 6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.844 3.840 5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.245 2.764 7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.777 2.407 5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.158 2.968 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.295 4.828 4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.174 5.217 5.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.762 5.492 7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.782 4.247 7.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.206 3.870 6.942 1.00 0.00 H new