USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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 Set 1.1: A 12 HIS :FLIP no HE2:sc= -2.1! C(o=-11!,f=-0.87!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -141:sc= 1.24 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -6.08! C(o=-6.1!,f=-9.3!) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-3.4!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -4.37! (180deg=-5.76!) USER MOD Single : A 21 LYS NZ :NH3+ 147:sc= 0.634 (180deg=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 2.857 2.537 -6.779 1.00 0.00 N ATOM 33 CA CYS A 3 2.395 1.516 -5.808 1.00 0.00 C ATOM 34 C CYS A 3 3.536 0.490 -5.566 1.00 0.00 C ATOM 35 O CYS A 3 3.550 -0.538 -6.272 1.00 0.00 O ATOM 36 CB CYS A 3 1.064 0.957 -6.182 1.00 0.00 C ATOM 37 SG CYS A 3 0.452 -0.574 -5.349 1.00 0.00 S ATOM 0 HA CYS A 3 2.196 1.966 -4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.323 1.738 -6.014 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.082 0.760 -7.254 1.00 0.00 H new ATOM 42 N ASN A 4 3.734 0.363 -4.223 1.00 0.00 N ATOM 43 CA ASN A 4 4.509 -0.751 -3.671 1.00 0.00 C ATOM 44 C ASN A 4 3.869 -1.277 -2.392 1.00 0.00 C ATOM 45 O ASN A 4 4.349 -0.975 -1.280 1.00 0.00 O ATOM 46 CB ASN A 4 5.938 -0.198 -3.434 1.00 0.00 C ATOM 47 CG ASN A 4 7.008 -1.062 -4.036 1.00 0.00 C ATOM 48 OD1 ASN A 4 6.848 -2.316 -4.049 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.765 -0.486 -4.991 1.00 0.00 N ATOM 0 H ASN A 4 3.369 1.013 -3.526 1.00 0.00 H new ATOM 0 HA ASN A 4 4.539 -1.603 -4.350 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.008 0.805 -3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.113 -0.106 -2.362 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.200 -1.061 -5.712 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.902 0.525 -4.992 1.00 0.00 H new ATOM 56 N CYS A 5 3.094 -2.359 -2.537 1.00 0.00 N ATOM 57 CA CYS A 5 2.769 -3.228 -1.400 1.00 0.00 C ATOM 58 C CYS A 5 4.016 -3.977 -0.944 1.00 0.00 C ATOM 59 O CYS A 5 4.058 -4.469 0.199 1.00 0.00 O ATOM 60 CB CYS A 5 1.533 -4.008 -1.561 1.00 0.00 C ATOM 61 SG CYS A 5 0.986 -5.053 -0.138 1.00 0.00 S ATOM 0 H CYS A 5 2.683 -2.652 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 5 2.481 -2.606 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.727 -3.314 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.657 -4.658 -2.427 1.00 0.00 H new ATOM 66 N ASN A 6 5.141 -3.613 -1.568 1.00 0.00 N ATOM 67 CA ASN A 6 6.404 -4.284 -1.259 1.00 0.00 C ATOM 68 C ASN A 6 7.321 -3.368 -0.463 1.00 0.00 C ATOM 69 O ASN A 6 8.126 -3.869 0.351 1.00 0.00 O ATOM 70 CB ASN A 6 6.984 -4.863 -2.548 1.00 0.00 C ATOM 71 CG ASN A 6 7.751 -6.148 -2.365 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.928 -6.141 -1.969 1.00 0.00 O ATOM 73 ND2 ASN A 6 7.127 -7.271 -2.734 1.00 0.00 N ATOM 0 H ASN A 6 5.203 -2.877 -2.272 1.00 0.00 H new ATOM 0 HA ASN A 6 6.255 -5.135 -0.595 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.170 -5.037 -3.252 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.643 -4.122 -3.000 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.619 -8.164 -2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.159 -7.235 -3.054 1.00 0.00 H new ATOM 80 N ARG A 7 7.012 -2.071 -0.397 1.00 0.00 N ATOM 81 CA ARG A 7 7.199 -1.305 0.850 1.00 0.00 C ATOM 82 C ARG A 7 5.980 -1.697 1.756 1.00 0.00 C ATOM 83 O ARG A 7 5.029 -2.291 1.253 1.00 0.00 O ATOM 84 CB ARG A 7 7.098 0.199 0.580 1.00 0.00 C ATOM 85 CG ARG A 7 8.271 0.820 -0.158 1.00 0.00 C ATOM 86 CD ARG A 7 8.702 0.063 -1.348 1.00 0.00 C ATOM 87 NE ARG A 7 9.376 -1.199 -1.029 1.00 0.00 N ATOM 88 CZ ARG A 7 9.612 -2.135 -1.955 1.00 0.00 C ATOM 89 NH1 ARG A 7 9.577 -1.849 -3.252 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.945 -3.368 -1.569 1.00 0.00 N ATOM 0 H ARG A 7 6.636 -1.530 -1.176 1.00 0.00 H new ATOM 0 HA ARG A 7 8.171 -1.518 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.192 0.385 0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.981 0.713 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.001 1.831 -0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.113 0.908 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.832 -0.147 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.374 0.685 -1.940 1.00 0.00 H new ATOM 0 HE ARG A 7 9.675 -1.369 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.367 -0.899 -3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.760 -2.579 -3.940 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.017 -3.589 -0.576 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.127 -4.089 -2.267 1.00 0.00 H new ATOM 104 N ILE A 8 5.886 -0.930 2.837 1.00 0.00 N ATOM 105 CA ILE A 8 4.591 -0.735 3.502 1.00 0.00 C ATOM 106 C ILE A 8 4.533 0.675 4.077 1.00 0.00 C ATOM 107 O ILE A 8 3.748 0.954 4.984 1.00 0.00 O ATOM 108 CB ILE A 8 4.358 -1.864 4.560 1.00 0.00 C ATOM 109 CG1 ILE A 8 2.859 -1.891 4.971 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.818 -3.255 4.054 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.889 -2.203 3.808 1.00 0.00 C ATOM 0 H ILE A 8 6.670 -0.440 3.269 1.00 0.00 H new ATOM 0 HA ILE A 8 3.769 -0.819 2.791 1.00 0.00 H new ATOM 0 HB ILE A 8 4.971 -1.636 5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.722 -2.637 5.754 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.594 -0.925 5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.634 -4.002 4.826 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.261 -3.518 3.155 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.883 -3.225 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.864 -2.203 4.179 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.994 -1.444 3.033 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.124 -3.182 3.391 1.00 0.00 H new ATOM 123 N ILE A 9 5.139 1.609 3.342 1.00 0.00 N ATOM 124 CA ILE A 9 4.787 3.028 3.477 1.00 0.00 C ATOM 125 C ILE A 9 4.070 3.493 2.207 1.00 0.00 C ATOM 126 O ILE A 9 4.711 3.814 1.202 1.00 0.00 O ATOM 127 CB ILE A 9 6.077 3.869 3.780 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.677 3.406 5.134 1.00 0.00 C ATOM 129 CG2 ILE A 9 7.112 3.806 2.631 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.091 3.946 5.450 1.00 0.00 C ATOM 0 H ILE A 9 5.867 1.415 2.655 1.00 0.00 H new ATOM 0 HA ILE A 9 4.105 3.174 4.315 1.00 0.00 H new ATOM 0 HB ILE A 9 5.797 4.920 3.855 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.003 3.711 5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.712 2.317 5.144 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.984 4.405 2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.417 2.772 2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.665 4.197 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.419 3.564 6.417 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.786 3.620 4.677 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.066 5.035 5.480 1.00 0.00 H new ATOM 142 N ILE A 10 2.765 3.253 2.165 1.00 0.00 N ATOM 143 CA ILE A 10 2.095 2.960 0.854 1.00 0.00 C ATOM 144 C ILE A 10 1.573 4.246 0.294 1.00 0.00 C ATOM 145 O ILE A 10 1.360 5.238 1.059 1.00 0.00 O ATOM 146 CB ILE A 10 1.546 1.577 0.849 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.249 0.896 1.287 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.969 0.765 -0.443 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.463 -0.599 1.726 1.00 0.00 C ATOM 0 H ILE A 10 2.148 3.249 2.977 1.00 0.00 H new ATOM 0 HA ILE A 10 2.606 2.725 -0.080 1.00 0.00 H new ATOM 0 HB ILE A 10 1.953 1.632 1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.187 1.454 2.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.468 0.930 0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.543 -0.237 -0.398 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.600 1.277 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.056 0.696 -0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.492 -1.030 2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.872 -1.168 0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.158 -0.636 2.565 1.00 0.00 H new ATOM 161 N PRO A 11 1.976 4.585 -0.976 1.00 0.00 N ATOM 162 CA PRO A 11 1.088 5.574 -1.668 1.00 0.00 C ATOM 163 C PRO A 11 -0.284 4.904 -1.890 1.00 0.00 C ATOM 164 O PRO A 11 -0.361 3.657 -1.628 1.00 0.00 O ATOM 165 CB PRO A 11 2.079 5.851 -2.787 1.00 0.00 C ATOM 166 CG PRO A 11 2.555 4.462 -3.164 1.00 0.00 C ATOM 167 CD PRO A 11 2.588 3.662 -1.896 1.00 0.00 C ATOM 0 HA PRO A 11 0.724 6.508 -1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.608 6.359 -3.628 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.901 6.484 -2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.884 4.007 -3.892 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.543 4.502 -3.623 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.028 2.731 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.603 3.397 -1.601 1.00 0.00 H new ATOM 175 N HIS A 12 -1.346 5.651 -1.613 1.00 0.00 N ATOM 176 CA HIS A 12 -2.416 5.180 -0.610 1.00 0.00 C ATOM 177 C HIS A 12 -3.654 4.779 -1.367 1.00 0.00 C ATOM 178 O HIS A 12 -4.474 3.889 -0.946 1.00 0.00 O ATOM 179 CB HIS A 12 -2.471 6.193 0.468 1.00 0.00 C ATOM 180 CG HIS A 12 -3.816 6.737 0.899 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.045 7.553 1.978 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -4.778 7.099 -0.025 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -5.279 8.115 1.793 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -5.680 7.862 0.569 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.528 6.564 -2.030 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.206 4.258 -0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.993 5.762 1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.859 7.039 0.155 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.417 7.710 2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.791 6.806 -1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.832 8.675 2.533 1.00 0.00 H new ATOM 193 N MET A 13 -3.547 4.863 -2.713 1.00 0.00 N ATOM 194 CA MET A 13 -3.960 3.829 -3.656 1.00 0.00 C ATOM 195 C MET A 13 -3.473 2.454 -3.240 1.00 0.00 C ATOM 196 O MET A 13 -4.260 1.617 -2.731 1.00 0.00 O ATOM 197 CB MET A 13 -3.497 4.228 -5.067 1.00 0.00 C ATOM 198 CG MET A 13 -3.929 5.639 -5.376 1.00 0.00 C ATOM 199 SD MET A 13 -2.981 6.219 -6.826 1.00 0.00 S ATOM 200 CE MET A 13 -2.981 7.994 -6.506 1.00 0.00 C ATOM 0 H MET A 13 -3.157 5.684 -3.175 1.00 0.00 H new ATOM 0 HA MET A 13 -5.047 3.755 -3.660 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.412 4.148 -5.138 1.00 0.00 H new ATOM 0 HB3 MET A 13 -3.916 3.542 -5.803 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.999 5.673 -5.582 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.749 6.288 -4.519 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.440 8.507 -7.301 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.008 8.358 -6.473 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.495 8.191 -5.550 1.00 0.00 H new ATOM 210 N CYS A 14 -2.151 2.335 -3.060 1.00 0.00 N ATOM 211 CA CYS A 14 -1.555 1.044 -2.721 1.00 0.00 C ATOM 212 C CYS A 14 -2.046 0.596 -1.350 1.00 0.00 C ATOM 213 O CYS A 14 -1.818 -0.547 -0.904 1.00 0.00 O ATOM 214 CB CYS A 14 -0.006 1.126 -2.717 1.00 0.00 C ATOM 215 SG CYS A 14 0.817 -0.363 -3.361 1.00 0.00 S ATOM 0 H CYS A 14 -1.487 3.105 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.858 0.320 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.303 1.985 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.335 1.305 -1.697 1.00 0.00 H new ATOM 220 N TRP A 15 -2.220 1.601 -0.461 1.00 0.00 N ATOM 221 CA TRP A 15 -2.648 1.443 0.893 1.00 0.00 C ATOM 222 C TRP A 15 -3.940 0.527 0.918 1.00 0.00 C ATOM 223 O TRP A 15 -3.851 -0.687 1.059 1.00 0.00 O ATOM 224 CB TRP A 15 -3.090 2.765 1.529 1.00 0.00 C ATOM 225 CG TRP A 15 -2.101 3.469 2.441 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.788 3.733 2.034 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.453 4.585 3.288 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.232 4.580 2.989 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.253 5.270 3.581 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.661 5.105 3.747 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.223 6.438 4.344 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.619 6.180 4.612 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.437 6.891 4.839 1.00 0.00 C ATOM 0 H TRP A 15 -2.051 2.576 -0.708 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.800 1.027 1.437 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.355 3.453 0.726 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.999 2.576 2.100 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.300 3.353 1.149 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.760 4.670 3.208 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.603 4.679 3.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.300 6.963 4.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.521 6.479 5.126 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.470 7.808 5.409 1.00 0.00 H new ATOM 244 N LYS A 16 -4.952 1.155 0.287 1.00 0.00 N ATOM 245 CA LYS A 16 -6.229 0.518 0.253 1.00 0.00 C ATOM 246 C LYS A 16 -6.158 -0.798 -0.514 1.00 0.00 C ATOM 247 O LYS A 16 -6.114 -1.766 0.390 1.00 0.00 O ATOM 248 CB LYS A 16 -7.371 1.378 -0.180 1.00 0.00 C ATOM 249 CG LYS A 16 -7.585 2.674 0.615 1.00 0.00 C ATOM 250 CD LYS A 16 -7.716 3.904 -0.262 1.00 0.00 C ATOM 251 CE LYS A 16 -7.799 5.184 0.468 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.887 6.336 -0.438 1.00 0.00 N ATOM 0 H LYS A 16 -4.892 2.061 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.468 0.303 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.224 1.640 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.285 0.787 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.483 2.574 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.749 2.813 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.861 3.943 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.607 3.797 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.671 5.171 1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.923 5.293 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.320 7.121 -0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.524 6.069 -1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.879 6.636 -0.523 1.00 0.00 H new ATOM 266 N LYS A 17 -4.946 -0.934 -1.255 1.00 0.00 N ATOM 267 CA LYS A 17 -5.062 -2.145 -2.131 1.00 0.00 C ATOM 268 C LYS A 17 -3.913 -3.156 -2.066 1.00 0.00 C ATOM 269 O LYS A 17 -4.257 -4.390 -2.221 1.00 0.00 O ATOM 270 CB LYS A 17 -5.153 -1.615 -3.521 1.00 0.00 C ATOM 271 CG LYS A 17 -6.139 -2.107 -4.510 1.00 0.00 C ATOM 272 CD LYS A 17 -7.309 -1.138 -4.753 1.00 0.00 C ATOM 273 CE LYS A 17 -6.926 0.185 -5.259 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.952 1.209 -5.001 1.00 0.00 N ATOM 0 H LYS A 17 -4.099 -0.365 -1.259 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.926 -2.713 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.314 -0.541 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.169 -1.754 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.630 -2.292 -5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.536 -3.063 -4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.998 -1.596 -5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.854 -1.009 -3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.989 0.490 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.744 0.121 -6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.632 2.124 -5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.841 0.935 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.109 1.293 -3.976 1.00 0.00 H new ATOM 288 N CYS A 18 -2.900 -2.901 -1.319 1.00 0.00 N ATOM 289 CA CYS A 18 -2.261 -3.808 -0.349 1.00 0.00 C ATOM 290 C CYS A 18 -3.312 -4.470 0.515 1.00 0.00 C ATOM 291 O CYS A 18 -3.470 -5.697 0.502 1.00 0.00 O ATOM 292 CB CYS A 18 -1.262 -2.940 0.430 1.00 0.00 C ATOM 293 SG CYS A 18 0.051 -3.877 1.225 1.00 0.00 S ATOM 0 H CYS A 18 -2.438 -1.992 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.729 -4.636 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.817 -2.215 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.802 -2.374 1.189 1.00 0.00 H new ATOM 298 N GLY A 19 -4.414 -3.674 0.755 1.00 0.00 N ATOM 299 CA GLY A 19 -5.498 -4.164 1.593 1.00 0.00 C ATOM 300 C GLY A 19 -5.280 -3.629 3.061 1.00 0.00 C ATOM 301 O GLY A 19 -5.096 -4.354 3.996 1.00 0.00 O ATOM 0 H GLY A 19 -4.544 -2.733 0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.459 -3.825 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.518 -5.254 1.587 1.00 0.00 H new ATOM 305 N LYS A 20 -4.935 -2.283 3.108 1.00 0.00 N ATOM 306 CA LYS A 20 -3.713 -1.896 3.808 1.00 0.00 C ATOM 307 C LYS A 20 -3.455 -0.448 4.035 1.00 0.00 C ATOM 308 O LYS A 20 -3.934 0.099 5.091 1.00 0.00 O ATOM 309 CB LYS A 20 -2.542 -2.618 3.106 1.00 0.00 C ATOM 310 CG LYS A 20 -2.243 -4.003 3.662 1.00 0.00 C ATOM 311 CD LYS A 20 -0.896 -3.988 4.426 1.00 0.00 C ATOM 312 CE LYS A 20 -1.054 -3.706 5.861 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.014 -2.628 6.127 1.00 0.00 N ATOM 0 H LYS A 20 -5.468 -1.520 2.689 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.839 -2.215 4.843 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.768 -2.706 2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.646 -2.003 3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.046 -4.317 4.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.202 -4.729 2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.404 -4.953 4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.242 -3.237 3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.382 -4.612 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.086 -3.436 6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.869 -2.264 7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.872 -1.859 5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.983 -2.996 6.038 1.00 0.00 H new ATOM 327 N LYS A 21 -2.275 0.091 3.611 1.00 0.00 N ATOM 328 CA LYS A 21 -1.372 0.924 4.308 1.00 0.00 C ATOM 329 C LYS A 21 -0.422 0.090 5.252 1.00 0.00 C ATOM 330 O LYS A 21 -0.789 -0.162 6.410 1.00 0.00 O ATOM 331 CB LYS A 21 -1.950 2.045 5.159 1.00 0.00 C ATOM 332 CG LYS A 21 -0.898 3.014 5.709 1.00 0.00 C ATOM 333 CD LYS A 21 -1.472 4.103 6.588 1.00 0.00 C ATOM 334 CE LYS A 21 -0.485 4.809 7.429 1.00 0.00 C ATOM 335 NZ LYS A 21 0.115 5.963 6.753 1.00 0.00 N ATOM 0 H LYS A 21 -1.940 -0.095 2.666 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.851 1.401 3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.670 2.606 4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.499 1.608 5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.161 2.450 6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.370 3.474 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.976 4.833 5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.231 3.665 7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.969 5.143 8.347 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.303 4.113 7.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.324 6.704 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.996 5.671 6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.549 6.334 6.044 1.00 0.00 H new