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 : amide:sc= -3.72 X(o=-3.7,f=-3.6!) USER MOD Single : A 6 ASN : amide:sc= -0.0313 K(o=-0.031,f=-4.6!) USER MOD Single : A 12 HIS : no HD1:sc= 0.446 K(o=0.45,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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= 0.243 (180deg=-0.59) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= 0.488 (180deg=0.185) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 2.803 1.894 -7.039 1.00 0.00 N ATOM 33 CA CYS A 3 2.385 0.988 -5.937 1.00 0.00 C ATOM 34 C CYS A 3 3.517 -0.021 -5.643 1.00 0.00 C ATOM 35 O CYS A 3 3.510 -1.115 -6.234 1.00 0.00 O ATOM 36 CB CYS A 3 1.031 0.411 -6.192 1.00 0.00 C ATOM 37 SG CYS A 3 0.397 -0.883 -5.053 1.00 0.00 S ATOM 0 HA CYS A 3 2.247 1.541 -5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.315 1.233 -6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.034 -0.007 -7.199 1.00 0.00 H new ATOM 42 N ASN A 4 3.822 0.011 -4.323 1.00 0.00 N ATOM 43 CA ASN A 4 4.610 -1.041 -3.680 1.00 0.00 C ATOM 44 C ASN A 4 3.891 -1.515 -2.421 1.00 0.00 C ATOM 45 O ASN A 4 4.139 -1.015 -1.323 1.00 0.00 O ATOM 46 CB ASN A 4 5.997 -0.441 -3.335 1.00 0.00 C ATOM 47 CG ASN A 4 7.147 -1.267 -3.816 1.00 0.00 C ATOM 48 OD1 ASN A 4 8.194 -0.723 -4.238 1.00 0.00 O ATOM 49 ND2 ASN A 4 6.934 -2.579 -3.969 1.00 0.00 N ATOM 0 H ASN A 4 3.529 0.758 -3.693 1.00 0.00 H new ATOM 0 HA ASN A 4 4.734 -1.901 -4.338 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.070 0.556 -3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.073 -0.323 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.631 -3.158 -4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.074 -3.001 -3.617 1.00 0.00 H new ATOM 56 N CYS A 5 3.078 -2.562 -2.572 1.00 0.00 N ATOM 57 CA CYS A 5 2.666 -3.346 -1.392 1.00 0.00 C ATOM 58 C CYS A 5 3.877 -4.030 -0.782 1.00 0.00 C ATOM 59 O CYS A 5 3.843 -4.445 0.388 1.00 0.00 O ATOM 60 CB CYS A 5 1.440 -4.124 -1.585 1.00 0.00 C ATOM 61 SG CYS A 5 0.839 -5.179 -0.190 1.00 0.00 S ATOM 0 H CYS A 5 2.700 -2.884 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 5 2.311 -2.679 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.642 -3.428 -1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.590 -4.771 -2.450 1.00 0.00 H new ATOM 66 N ASN A 6 5.024 -3.831 -1.417 1.00 0.00 N ATOM 67 CA ASN A 6 6.274 -4.403 -0.942 1.00 0.00 C ATOM 68 C ASN A 6 7.157 -3.347 -0.304 1.00 0.00 C ATOM 69 O ASN A 6 7.965 -3.667 0.587 1.00 0.00 O ATOM 70 CB ASN A 6 6.916 -5.193 -2.091 1.00 0.00 C ATOM 71 CG ASN A 6 7.707 -6.395 -1.642 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.946 -6.345 -1.544 1.00 0.00 O ATOM 73 ND2 ASN A 6 7.036 -7.551 -1.567 1.00 0.00 N ATOM 0 H ASN A 6 5.113 -3.274 -2.267 1.00 0.00 H new ATOM 0 HA ASN A 6 6.100 -5.113 -0.133 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.133 -5.521 -2.775 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.572 -4.528 -2.653 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.541 -8.426 -1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.020 -7.557 -1.651 1.00 0.00 H new ATOM 80 N ARG A 7 6.861 -2.087 -0.585 1.00 0.00 N ATOM 81 CA ARG A 7 7.223 -1.006 0.400 1.00 0.00 C ATOM 82 C ARG A 7 5.981 -0.799 1.276 1.00 0.00 C ATOM 83 O ARG A 7 4.970 -1.519 1.072 1.00 0.00 O ATOM 84 CB ARG A 7 7.572 0.238 -0.405 1.00 0.00 C ATOM 85 CG ARG A 7 8.953 0.813 -0.125 1.00 0.00 C ATOM 86 CD ARG A 7 10.000 0.027 -0.868 1.00 0.00 C ATOM 87 NE ARG A 7 9.820 -1.405 -0.695 1.00 0.00 N ATOM 88 CZ ARG A 7 9.887 -2.287 -1.692 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.117 -1.903 -2.946 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.821 -3.591 -1.415 1.00 0.00 N ATOM 0 H ARG A 7 6.395 -1.769 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 7 8.075 -1.250 1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.502 -0.002 -1.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.826 1.006 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.988 1.859 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.157 0.785 0.945 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.956 0.274 -1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.990 0.315 -0.515 1.00 0.00 H new ATOM 0 HE ARG A 7 9.631 -1.755 0.244 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.247 -0.914 -3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.164 -2.597 -3.692 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.720 -3.903 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.871 -4.276 -2.169 1.00 0.00 H new ATOM 104 N ILE A 8 6.305 -0.469 2.553 1.00 0.00 N ATOM 105 CA ILE A 8 5.302 -0.527 3.605 1.00 0.00 C ATOM 106 C ILE A 8 5.223 0.811 4.347 1.00 0.00 C ATOM 107 O ILE A 8 4.631 0.872 5.435 1.00 0.00 O ATOM 108 CB ILE A 8 5.484 -1.758 4.542 1.00 0.00 C ATOM 109 CG1 ILE A 8 4.158 -2.002 5.327 1.00 0.00 C ATOM 110 CG2 ILE A 8 5.919 -3.037 3.783 1.00 0.00 C ATOM 111 CD1 ILE A 8 2.902 -2.117 4.430 1.00 0.00 C ATOM 0 H ILE A 8 7.232 -0.170 2.857 1.00 0.00 H new ATOM 0 HA ILE A 8 4.330 -0.685 3.138 1.00 0.00 H new ATOM 0 HB ILE A 8 6.294 -1.532 5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.258 -2.916 5.912 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.012 -1.186 6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.029 -3.860 4.490 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.163 -3.295 3.041 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.871 -2.858 3.284 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.024 -2.286 5.053 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.773 -1.194 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.023 -2.952 3.740 1.00 0.00 H new ATOM 123 N ILE A 9 5.360 1.889 3.573 1.00 0.00 N ATOM 124 CA ILE A 9 4.612 3.137 3.838 1.00 0.00 C ATOM 125 C ILE A 9 3.956 3.573 2.515 1.00 0.00 C ATOM 126 O ILE A 9 4.671 3.720 1.511 1.00 0.00 O ATOM 127 CB ILE A 9 5.574 4.208 4.425 1.00 0.00 C ATOM 128 CG1 ILE A 9 4.877 5.588 4.527 1.00 0.00 C ATOM 129 CG2 ILE A 9 6.215 3.787 5.771 1.00 0.00 C ATOM 130 CD1 ILE A 9 5.842 6.795 4.402 1.00 0.00 C ATOM 0 H ILE A 9 5.976 1.932 2.761 1.00 0.00 H new ATOM 0 HA ILE A 9 3.827 2.993 4.581 1.00 0.00 H new ATOM 0 HB ILE A 9 6.401 4.296 3.721 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.120 5.659 3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.356 5.650 5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.874 4.580 6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.431 3.612 6.508 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.791 2.872 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.276 7.723 4.484 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.585 6.751 5.199 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.345 6.760 3.435 1.00 0.00 H new ATOM 142 N ILE A 10 2.662 3.310 2.420 1.00 0.00 N ATOM 143 CA ILE A 10 2.022 3.008 1.109 1.00 0.00 C ATOM 144 C ILE A 10 1.426 4.274 0.569 1.00 0.00 C ATOM 145 O ILE A 10 1.241 5.235 1.398 1.00 0.00 O ATOM 146 CB ILE A 10 1.482 1.606 1.107 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.366 0.861 1.789 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.812 0.922 -0.266 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.116 -0.632 1.500 1.00 0.00 C ATOM 0 H ILE A 10 2.023 3.295 3.215 1.00 0.00 H new ATOM 0 HA ILE A 10 2.594 2.809 0.203 1.00 0.00 H new ATOM 0 HB ILE A 10 1.894 1.601 2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.528 0.956 2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.559 1.390 1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.421 -0.095 -0.269 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.353 1.490 -1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.892 0.896 -0.409 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.732 -0.980 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.101 -0.766 0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.003 -1.207 1.765 1.00 0.00 H new ATOM 161 N PRO A 11 1.862 4.688 -0.672 1.00 0.00 N ATOM 162 CA PRO A 11 1.033 5.760 -1.291 1.00 0.00 C ATOM 163 C PRO A 11 -0.359 5.146 -1.607 1.00 0.00 C ATOM 164 O PRO A 11 -0.458 3.876 -1.508 1.00 0.00 O ATOM 165 CB PRO A 11 2.028 6.056 -2.414 1.00 0.00 C ATOM 166 CG PRO A 11 2.293 4.624 -2.888 1.00 0.00 C ATOM 167 CD PRO A 11 2.488 3.800 -1.641 1.00 0.00 C ATOM 0 HA PRO A 11 0.726 6.670 -0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.604 6.686 -3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.929 6.554 -2.057 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.457 4.247 -3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.176 4.582 -3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.997 2.829 -1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.539 3.613 -1.421 1.00 0.00 H new ATOM 175 N HIS A 12 -1.419 5.887 -1.264 1.00 0.00 N ATOM 176 CA HIS A 12 -2.508 5.331 -0.394 1.00 0.00 C ATOM 177 C HIS A 12 -3.669 4.819 -1.220 1.00 0.00 C ATOM 178 O HIS A 12 -4.389 3.889 -0.727 1.00 0.00 O ATOM 179 CB HIS A 12 -2.875 6.275 0.722 1.00 0.00 C ATOM 180 CG HIS A 12 -3.057 7.718 0.334 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.976 8.206 -0.945 1.00 0.00 N ATOM 182 CD2 HIS A 12 -3.126 8.808 1.146 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.868 9.527 -0.897 1.00 0.00 C ATOM 184 NE2 HIS A 12 -2.998 9.916 0.352 1.00 0.00 N ATOM 0 H HIS A 12 -1.562 6.853 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.127 4.449 0.121 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.800 5.923 1.179 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.100 6.220 1.487 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.257 8.800 2.218 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.701 10.176 -1.744 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.003 10.883 0.676 1.00 0.00 H new ATOM 193 N MET A 13 -3.410 4.773 -2.538 1.00 0.00 N ATOM 194 CA MET A 13 -4.040 3.836 -3.456 1.00 0.00 C ATOM 195 C MET A 13 -3.484 2.430 -3.259 1.00 0.00 C ATOM 196 O MET A 13 -4.213 1.535 -2.757 1.00 0.00 O ATOM 197 CB MET A 13 -3.895 4.332 -4.900 1.00 0.00 C ATOM 198 CG MET A 13 -4.263 5.792 -4.994 1.00 0.00 C ATOM 199 SD MET A 13 -3.641 6.440 -6.582 1.00 0.00 S ATOM 200 CE MET A 13 -3.423 8.177 -6.146 1.00 0.00 C ATOM 0 H MET A 13 -2.746 5.399 -2.993 1.00 0.00 H new ATOM 0 HA MET A 13 -5.107 3.782 -3.239 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.870 4.186 -5.240 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.536 3.746 -5.559 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.344 5.916 -4.931 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.830 6.347 -4.162 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.045 8.724 -7.010 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.381 8.598 -5.840 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.711 8.259 -5.325 1.00 0.00 H new ATOM 210 N CYS A 14 -2.146 2.365 -3.148 1.00 0.00 N ATOM 211 CA CYS A 14 -1.476 1.132 -2.787 1.00 0.00 C ATOM 212 C CYS A 14 -1.936 0.673 -1.399 1.00 0.00 C ATOM 213 O CYS A 14 -1.944 -0.495 -1.066 1.00 0.00 O ATOM 214 CB CYS A 14 0.058 1.254 -2.757 1.00 0.00 C ATOM 215 SG CYS A 14 0.879 -0.338 -3.160 1.00 0.00 S ATOM 0 H CYS A 14 -1.521 3.156 -3.305 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.744 0.411 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.376 2.017 -3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.377 1.587 -1.769 1.00 0.00 H new ATOM 220 N TRP A 15 -2.361 1.708 -0.617 1.00 0.00 N ATOM 221 CA TRP A 15 -2.609 1.425 0.815 1.00 0.00 C ATOM 222 C TRP A 15 -3.896 0.443 0.808 1.00 0.00 C ATOM 223 O TRP A 15 -3.781 -0.732 0.983 1.00 0.00 O ATOM 224 CB TRP A 15 -3.058 2.516 1.663 1.00 0.00 C ATOM 225 CG TRP A 15 -2.270 3.596 2.282 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.910 3.715 2.340 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.794 4.599 3.199 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.553 4.737 3.196 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.688 5.363 3.614 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.083 5.059 3.458 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.833 6.551 4.339 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -4.228 6.269 4.115 1.00 0.00 C ATOM 233 CH2 TRP A 15 -3.126 7.007 4.544 1.00 0.00 C ATOM 0 H TRP A 15 -2.526 2.666 -0.925 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.653 1.083 1.211 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.821 3.028 1.077 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.568 2.031 2.495 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.213 3.097 1.793 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.399 4.982 3.469 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.947 4.487 3.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.977 7.088 4.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.221 6.651 4.300 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.282 7.951 5.045 1.00 0.00 H new ATOM 244 N LYS A 16 -4.928 1.079 0.241 1.00 0.00 N ATOM 245 CA LYS A 16 -6.203 0.444 0.252 1.00 0.00 C ATOM 246 C LYS A 16 -6.186 -0.848 -0.561 1.00 0.00 C ATOM 247 O LYS A 16 -6.260 -1.848 0.283 1.00 0.00 O ATOM 248 CB LYS A 16 -7.358 1.321 -0.133 1.00 0.00 C ATOM 249 CG LYS A 16 -7.553 2.591 0.702 1.00 0.00 C ATOM 250 CD LYS A 16 -7.848 3.825 -0.131 1.00 0.00 C ATOM 251 CE LYS A 16 -7.589 5.110 0.544 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.950 6.265 -0.290 1.00 0.00 N ATOM 0 H LYS A 16 -4.888 1.994 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.382 0.202 1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.233 1.613 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.272 0.729 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.372 2.432 1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.655 2.768 1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.249 3.783 -1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.894 3.797 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.153 5.148 1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.533 5.172 0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.749 7.144 0.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.393 6.246 -1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.963 6.223 -0.521 1.00 0.00 H new ATOM 266 N LYS A 17 -4.974 -1.010 -1.294 1.00 0.00 N ATOM 267 CA LYS A 17 -5.108 -2.218 -2.173 1.00 0.00 C ATOM 268 C LYS A 17 -3.914 -3.195 -2.147 1.00 0.00 C ATOM 269 O LYS A 17 -4.217 -4.427 -2.348 1.00 0.00 O ATOM 270 CB LYS A 17 -5.259 -1.699 -3.549 1.00 0.00 C ATOM 271 CG LYS A 17 -6.152 -2.307 -4.565 1.00 0.00 C ATOM 272 CD LYS A 17 -6.939 -1.276 -5.392 1.00 0.00 C ATOM 273 CE LYS A 17 -7.755 -0.343 -4.604 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.923 0.959 -5.267 1.00 0.00 N ATOM 0 H LYS A 17 -4.115 -0.459 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.954 -2.800 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.571 -0.659 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.260 -1.693 -3.985 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.555 -2.922 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.856 -2.973 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.235 -0.701 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.590 -1.809 -6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.735 -0.785 -4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.290 -0.193 -3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.506 1.580 -4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.991 1.396 -5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.391 0.823 -6.186 1.00 0.00 H new ATOM 288 N CYS A 18 -2.939 -2.917 -1.352 1.00 0.00 N ATOM 289 CA CYS A 18 -2.305 -3.845 -0.395 1.00 0.00 C ATOM 290 C CYS A 18 -3.377 -4.494 0.467 1.00 0.00 C ATOM 291 O CYS A 18 -3.549 -5.719 0.451 1.00 0.00 O ATOM 292 CB CYS A 18 -1.327 -2.993 0.414 1.00 0.00 C ATOM 293 SG CYS A 18 -0.020 -3.962 1.202 1.00 0.00 S ATOM 0 H CYS A 18 -2.516 -1.989 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.772 -4.664 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.874 -2.250 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.878 -2.448 1.180 1.00 0.00 H new ATOM 298 N GLY A 19 -4.453 -3.678 0.732 1.00 0.00 N ATOM 299 CA GLY A 19 -5.509 -4.147 1.618 1.00 0.00 C ATOM 300 C GLY A 19 -5.314 -3.500 3.037 1.00 0.00 C ATOM 301 O GLY A 19 -5.133 -4.142 4.034 1.00 0.00 O ATOM 0 H GLY A 19 -4.585 -2.741 0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.485 -3.880 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.482 -5.234 1.693 1.00 0.00 H new ATOM 305 N LYS A 20 -4.985 -2.147 2.976 1.00 0.00 N ATOM 306 CA LYS A 20 -3.811 -1.688 3.674 1.00 0.00 C ATOM 307 C LYS A 20 -3.559 -0.243 3.888 1.00 0.00 C ATOM 308 O LYS A 20 -4.083 0.291 4.935 1.00 0.00 O ATOM 309 CB LYS A 20 -2.587 -2.459 3.142 1.00 0.00 C ATOM 310 CG LYS A 20 -2.237 -3.672 3.981 1.00 0.00 C ATOM 311 CD LYS A 20 -2.058 -3.364 5.465 1.00 0.00 C ATOM 312 CE LYS A 20 -3.144 -3.795 6.349 1.00 0.00 C ATOM 313 NZ LYS A 20 -3.487 -5.214 6.204 1.00 0.00 N ATOM 0 H LYS A 20 -5.510 -1.432 2.471 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.038 -1.925 4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.783 -2.777 2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.729 -1.788 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.022 -4.420 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.317 -4.114 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.134 -3.833 5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.930 -2.288 5.579 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.859 -3.602 7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.029 -3.193 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.919 -5.558 7.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.160 -5.330 5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.625 -5.761 6.004 1.00 0.00 H new ATOM 327 N LYS A 21 -2.360 0.296 3.530 1.00 0.00 N ATOM 328 CA LYS A 21 -1.385 0.958 4.356 1.00 0.00 C ATOM 329 C LYS A 21 -0.477 -0.133 5.022 1.00 0.00 C ATOM 330 O LYS A 21 -0.296 -1.231 4.486 1.00 0.00 O ATOM 331 CB LYS A 21 -1.892 1.887 5.427 1.00 0.00 C ATOM 332 CG LYS A 21 -1.155 3.205 5.631 1.00 0.00 C ATOM 333 CD LYS A 21 -0.495 3.360 6.991 1.00 0.00 C ATOM 334 CE LYS A 21 -0.265 4.764 7.395 1.00 0.00 C ATOM 335 NZ LYS A 21 0.590 5.480 6.441 1.00 0.00 N ATOM 0 H LYS A 21 -2.050 0.259 2.559 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.853 1.616 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.934 2.117 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.879 1.346 6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.392 3.302 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.859 4.025 5.488 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.118 2.875 7.742 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.460 2.835 6.981 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.223 5.278 7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.197 4.786 8.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.001 6.317 6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.354 4.852 6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.022 5.780 5.623 1.00 0.00 H new