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 : no HE2:sc= -1.87 X(o=-1.9,f=-2.3!) USER MOD Set 1.2: A 13 MET CE :methyl 151:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.48 K(o=-1.5,f=-2.8!) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-1.8) 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+ 178:sc= 0 (180deg=-0.00577) USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= -0.0717 (180deg=-0.531) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 2.188 1.229 -8.313 1.00 0.00 N ATOM 33 CA CYS A 3 1.858 0.977 -6.895 1.00 0.00 C ATOM 34 C CYS A 3 2.634 -0.204 -6.341 1.00 0.00 C ATOM 35 O CYS A 3 2.622 -1.301 -6.910 1.00 0.00 O ATOM 36 CB CYS A 3 0.351 0.799 -6.741 1.00 0.00 C ATOM 37 SG CYS A 3 -0.556 2.323 -6.391 1.00 0.00 S ATOM 0 HA CYS A 3 2.161 1.842 -6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.045 0.358 -7.656 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.163 0.087 -5.937 1.00 0.00 H new ATOM 42 N ASN A 4 2.838 -0.132 -4.999 1.00 0.00 N ATOM 43 CA ASN A 4 3.714 -1.132 -4.366 1.00 0.00 C ATOM 44 C ASN A 4 3.155 -1.517 -2.990 1.00 0.00 C ATOM 45 O ASN A 4 3.628 -0.948 -1.977 1.00 0.00 O ATOM 46 CB ASN A 4 5.138 -0.564 -4.291 1.00 0.00 C ATOM 47 CG ASN A 4 6.017 -0.975 -5.445 1.00 0.00 C ATOM 48 OD1 ASN A 4 5.520 -1.275 -6.547 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.335 -0.857 -5.268 1.00 0.00 N ATOM 0 H ASN A 4 2.433 0.565 -4.374 1.00 0.00 H new ATOM 0 HA ASN A 4 3.750 -2.047 -4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.084 0.524 -4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.601 -0.890 -3.359 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.971 -1.014 -6.050 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.706 -0.610 -4.351 1.00 0.00 H new ATOM 56 N CYS A 5 2.639 -2.746 -2.906 1.00 0.00 N ATOM 57 CA CYS A 5 2.654 -3.503 -1.652 1.00 0.00 C ATOM 58 C CYS A 5 4.059 -4.037 -1.367 1.00 0.00 C ATOM 59 O CYS A 5 4.330 -4.497 -0.249 1.00 0.00 O ATOM 60 CB CYS A 5 1.613 -4.594 -1.627 1.00 0.00 C ATOM 61 SG CYS A 5 1.270 -5.164 0.093 1.00 0.00 S ATOM 0 H CYS A 5 2.207 -3.237 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 5 2.386 -2.818 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.692 -4.229 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.953 -5.436 -2.229 1.00 0.00 H new ATOM 66 N ASN A 6 5.000 -3.551 -2.173 1.00 0.00 N ATOM 67 CA ASN A 6 6.416 -3.598 -1.840 1.00 0.00 C ATOM 68 C ASN A 6 6.684 -2.878 -0.524 1.00 0.00 C ATOM 69 O ASN A 6 7.443 -3.401 0.317 1.00 0.00 O ATOM 70 CB ASN A 6 7.266 -3.116 -3.015 1.00 0.00 C ATOM 71 CG ASN A 6 8.180 -4.190 -3.572 1.00 0.00 C ATOM 72 OD1 ASN A 6 9.405 -4.146 -3.373 1.00 0.00 O ATOM 73 ND2 ASN A 6 7.618 -5.067 -4.407 1.00 0.00 N ATOM 0 H ASN A 6 4.800 -3.115 -3.073 1.00 0.00 H new ATOM 0 HA ASN A 6 6.719 -4.631 -1.671 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.609 -2.760 -3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.868 -2.266 -2.695 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.200 -5.736 -4.911 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.607 -5.068 -4.541 1.00 0.00 H new ATOM 80 N ARG A 7 5.664 -2.110 -0.095 1.00 0.00 N ATOM 81 CA ARG A 7 5.923 -1.194 1.036 1.00 0.00 C ATOM 82 C ARG A 7 4.630 -1.033 1.836 1.00 0.00 C ATOM 83 O ARG A 7 3.565 -1.437 1.324 1.00 0.00 O ATOM 84 CB ARG A 7 6.412 0.155 0.508 1.00 0.00 C ATOM 85 CG ARG A 7 7.737 0.625 1.088 1.00 0.00 C ATOM 86 CD ARG A 7 8.893 0.099 0.302 1.00 0.00 C ATOM 87 NE ARG A 7 9.112 -1.322 0.526 1.00 0.00 N ATOM 88 CZ ARG A 7 9.834 -2.087 -0.300 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.134 -1.674 -1.532 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.025 -3.371 0.013 1.00 0.00 N ATOM 0 H ARG A 7 4.719 -2.099 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 7 6.698 -1.601 1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.508 0.092 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.652 0.908 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.766 1.715 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.820 0.296 2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.718 0.274 -0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.794 0.650 0.572 1.00 0.00 H new ATOM 0 HE ARG A 7 8.696 -1.754 1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.812 -0.762 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.686 -2.270 -2.149 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.623 -3.752 0.869 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.573 -3.970 -0.604 1.00 0.00 H new ATOM 104 N ILE A 8 4.813 -1.137 3.171 1.00 0.00 N ATOM 105 CA ILE A 8 3.669 -1.118 4.072 1.00 0.00 C ATOM 106 C ILE A 8 3.689 0.164 4.912 1.00 0.00 C ATOM 107 O ILE A 8 2.856 0.325 5.811 1.00 0.00 O ATOM 108 CB ILE A 8 3.618 -2.417 4.958 1.00 0.00 C ATOM 109 CG1 ILE A 8 2.147 -2.651 5.402 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.209 -3.651 4.239 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.870 -4.015 6.073 1.00 0.00 C ATOM 0 H ILE A 8 5.721 -1.232 3.627 1.00 0.00 H new ATOM 0 HA ILE A 8 2.752 -1.115 3.483 1.00 0.00 H new ATOM 0 HB ILE A 8 4.247 -2.271 5.836 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.864 -1.859 6.095 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.502 -2.556 4.529 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.148 -4.519 4.896 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.644 -3.846 3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.252 -3.460 3.986 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.816 -4.079 6.345 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.115 -4.819 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.483 -4.111 6.969 1.00 0.00 H new ATOM 123 N ILE A 9 4.328 1.190 4.353 1.00 0.00 N ATOM 124 CA ILE A 9 4.032 2.580 4.705 1.00 0.00 C ATOM 125 C ILE A 9 4.082 3.431 3.422 1.00 0.00 C ATOM 126 O ILE A 9 5.169 3.587 2.847 1.00 0.00 O ATOM 127 CB ILE A 9 5.043 3.093 5.788 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.482 2.659 5.399 1.00 0.00 C ATOM 129 CG2 ILE A 9 4.942 4.613 6.041 1.00 0.00 C ATOM 130 CD1 ILE A 9 6.796 1.168 5.674 1.00 0.00 C ATOM 0 H ILE A 9 5.059 1.085 3.650 1.00 0.00 H new ATOM 0 HA ILE A 9 3.035 2.659 5.139 1.00 0.00 H new ATOM 0 HB ILE A 9 4.778 2.631 6.739 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.635 2.861 4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.195 3.275 5.947 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.667 4.904 6.801 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.150 5.150 5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.937 4.859 6.386 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.821 0.951 5.373 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.678 0.962 6.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.110 0.541 5.105 1.00 0.00 H new ATOM 142 N ILE A 10 2.923 3.586 2.779 1.00 0.00 N ATOM 143 CA ILE A 10 2.881 3.517 1.287 1.00 0.00 C ATOM 144 C ILE A 10 2.038 4.628 0.738 1.00 0.00 C ATOM 145 O ILE A 10 1.443 5.432 1.488 1.00 0.00 O ATOM 146 CB ILE A 10 2.501 2.072 0.882 1.00 0.00 C ATOM 147 CG1 ILE A 10 1.109 1.638 1.432 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.643 1.725 -0.604 1.00 0.00 C ATOM 149 CD1 ILE A 10 1.072 0.087 1.646 1.00 0.00 C ATOM 0 H ILE A 10 2.024 3.754 3.231 1.00 0.00 H new ATOM 0 HA ILE A 10 3.852 3.699 0.826 1.00 0.00 H new ATOM 0 HB ILE A 10 3.271 1.478 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.907 2.147 2.374 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.326 1.935 0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.349 0.688 -0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.002 2.380 -1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.680 1.860 -0.912 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.094 -0.204 2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.253 -0.416 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.843 -0.200 2.361 1.00 0.00 H new ATOM 161 N PRO A 11 2.201 4.924 -0.584 1.00 0.00 N ATOM 162 CA PRO A 11 1.208 5.748 -1.252 1.00 0.00 C ATOM 163 C PRO A 11 -0.158 5.050 -1.236 1.00 0.00 C ATOM 164 O PRO A 11 -0.283 3.949 -0.693 1.00 0.00 O ATOM 165 CB PRO A 11 1.915 5.978 -2.584 1.00 0.00 C ATOM 166 CG PRO A 11 3.405 5.771 -2.253 1.00 0.00 C ATOM 167 CD PRO A 11 3.365 4.521 -1.380 1.00 0.00 C ATOM 0 HA PRO A 11 0.927 6.704 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.573 5.276 -3.344 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.727 6.980 -2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.006 5.623 -3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.828 6.625 -1.724 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.207 3.603 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.268 4.378 -0.786 1.00 0.00 H new ATOM 175 N HIS A 12 -1.225 5.783 -1.587 1.00 0.00 N ATOM 176 CA HIS A 12 -2.493 5.622 -0.823 1.00 0.00 C ATOM 177 C HIS A 12 -3.334 4.495 -1.333 1.00 0.00 C ATOM 178 O HIS A 12 -3.698 3.569 -0.582 1.00 0.00 O ATOM 179 CB HIS A 12 -3.238 6.929 -0.581 1.00 0.00 C ATOM 180 CG HIS A 12 -4.283 7.306 -1.586 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.098 8.231 -2.583 1.00 0.00 N ATOM 182 CD2 HIS A 12 -5.603 6.986 -1.615 1.00 0.00 C ATOM 183 CE1 HIS A 12 -5.253 8.455 -3.189 1.00 0.00 C ATOM 184 NE2 HIS A 12 -6.183 7.734 -2.605 1.00 0.00 N ATOM 0 H HIS A 12 -1.251 6.460 -2.350 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.204 5.315 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.713 6.873 0.398 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.505 7.734 -0.534 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.211 8.675 -2.819 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.103 6.273 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.406 9.121 -4.026 1.00 0.00 H new ATOM 193 N MET A 13 -3.773 4.576 -2.592 1.00 0.00 N ATOM 194 CA MET A 13 -4.400 3.428 -3.248 1.00 0.00 C ATOM 195 C MET A 13 -3.407 2.261 -3.318 1.00 0.00 C ATOM 196 O MET A 13 -3.786 1.117 -2.989 1.00 0.00 O ATOM 197 CB MET A 13 -4.935 3.806 -4.622 1.00 0.00 C ATOM 198 CG MET A 13 -5.881 4.972 -4.545 1.00 0.00 C ATOM 199 SD MET A 13 -7.519 4.365 -4.011 1.00 0.00 S ATOM 200 CE MET A 13 -8.498 5.859 -4.256 1.00 0.00 C ATOM 0 H MET A 13 -3.707 5.414 -3.170 1.00 0.00 H new ATOM 0 HA MET A 13 -5.257 3.106 -2.656 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.103 4.054 -5.281 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.446 2.950 -5.062 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.507 5.716 -3.842 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.958 5.461 -5.516 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.528 5.586 -4.484 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.475 6.462 -3.348 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.083 6.434 -5.084 1.00 0.00 H new ATOM 210 N CYS A 14 -2.135 2.624 -3.084 1.00 0.00 N ATOM 211 CA CYS A 14 -1.059 1.645 -3.151 1.00 0.00 C ATOM 212 C CYS A 14 -1.048 0.772 -1.893 1.00 0.00 C ATOM 213 O CYS A 14 -1.381 -0.428 -1.991 1.00 0.00 O ATOM 214 CB CYS A 14 0.285 2.340 -3.367 1.00 0.00 C ATOM 215 SG CYS A 14 0.348 3.337 -4.883 1.00 0.00 S ATOM 0 H CYS A 14 -1.839 3.572 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.233 0.990 -4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.496 2.981 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.073 1.587 -3.403 1.00 0.00 H new ATOM 220 N TRP A 15 -1.324 1.476 -0.765 1.00 0.00 N ATOM 221 CA TRP A 15 -1.773 0.821 0.437 1.00 0.00 C ATOM 222 C TRP A 15 -3.100 0.072 0.152 1.00 0.00 C ATOM 223 O TRP A 15 -3.206 -1.098 0.486 1.00 0.00 O ATOM 224 CB TRP A 15 -1.875 1.597 1.688 1.00 0.00 C ATOM 225 CG TRP A 15 -2.046 3.106 1.646 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.016 3.978 2.000 1.00 0.00 C ATOM 227 CD2 TRP A 15 -3.238 3.762 2.168 1.00 0.00 C ATOM 228 NE1 TRP A 15 -1.531 5.215 2.310 1.00 0.00 N ATOM 229 CE2 TRP A 15 -2.886 5.097 2.454 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.581 3.393 2.153 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -3.842 6.080 2.696 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -5.523 4.346 2.485 1.00 0.00 C ATOM 233 CH2 TRP A 15 -5.167 5.671 2.726 1.00 0.00 C ATOM 0 H TRP A 15 -1.236 2.489 -0.688 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.945 0.150 0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.717 1.193 2.250 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.976 1.391 2.269 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.032 3.719 2.027 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.993 6.075 2.415 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.877 2.389 1.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.565 7.112 2.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.561 4.057 2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -5.939 6.395 2.941 1.00 0.00 H new ATOM 244 N LYS A 16 -4.127 0.840 -0.183 1.00 0.00 N ATOM 245 CA LYS A 16 -5.507 0.433 0.056 1.00 0.00 C ATOM 246 C LYS A 16 -5.786 -0.950 -0.570 1.00 0.00 C ATOM 247 O LYS A 16 -6.114 -1.859 0.247 1.00 0.00 O ATOM 248 CB LYS A 16 -6.495 1.437 -0.540 1.00 0.00 C ATOM 249 CG LYS A 16 -7.482 2.028 0.465 1.00 0.00 C ATOM 250 CD LYS A 16 -8.137 3.305 -0.026 1.00 0.00 C ATOM 251 CE LYS A 16 -9.444 3.609 0.584 1.00 0.00 C ATOM 252 NZ LYS A 16 -10.130 4.714 -0.102 1.00 0.00 N ATOM 0 H LYS A 16 -4.031 1.755 -0.624 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.642 0.389 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.934 2.250 -1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.056 0.947 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.255 1.291 0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.961 2.230 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.461 4.139 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.264 3.238 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.073 2.719 0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.303 3.866 1.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.045 4.894 0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.543 5.571 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.289 4.459 -1.098 1.00 0.00 H new ATOM 266 N LYS A 17 -4.835 -1.286 -1.512 1.00 0.00 N ATOM 267 CA LYS A 17 -4.877 -2.588 -2.117 1.00 0.00 C ATOM 268 C LYS A 17 -3.729 -3.529 -1.943 1.00 0.00 C ATOM 269 O LYS A 17 -3.965 -4.782 -1.888 1.00 0.00 O ATOM 270 CB LYS A 17 -5.280 -2.509 -3.599 1.00 0.00 C ATOM 271 CG LYS A 17 -6.520 -3.320 -3.952 1.00 0.00 C ATOM 272 CD LYS A 17 -7.428 -2.628 -4.954 1.00 0.00 C ATOM 273 CE LYS A 17 -8.364 -1.653 -4.368 1.00 0.00 C ATOM 274 NZ LYS A 17 -9.283 -1.093 -5.368 1.00 0.00 N ATOM 0 H LYS A 17 -4.081 -0.677 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.646 -3.059 -1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.455 -1.466 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.446 -2.856 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.212 -4.284 -4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.084 -3.523 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.809 -2.118 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.002 -3.386 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.940 -2.135 -3.578 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.800 -0.845 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.922 -0.413 -4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.737 -0.610 -6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.842 -1.860 -5.794 1.00 0.00 H new ATOM 288 N CYS A 18 -2.622 -3.089 -1.356 1.00 0.00 N ATOM 289 CA CYS A 18 -1.755 -3.859 -0.467 1.00 0.00 C ATOM 290 C CYS A 18 -2.654 -4.550 0.613 1.00 0.00 C ATOM 291 O CYS A 18 -2.226 -5.543 1.193 1.00 0.00 O ATOM 292 CB CYS A 18 -0.894 -2.850 0.356 1.00 0.00 C ATOM 293 SG CYS A 18 0.532 -3.603 1.150 1.00 0.00 S ATOM 0 H CYS A 18 -2.286 -2.136 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.163 -4.563 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.553 -2.053 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.521 -2.387 1.118 1.00 0.00 H new ATOM 298 N GLY A 19 -3.480 -3.666 1.195 1.00 0.00 N ATOM 299 CA GLY A 19 -4.011 -3.898 2.542 1.00 0.00 C ATOM 300 C GLY A 19 -3.913 -2.586 3.336 1.00 0.00 C ATOM 301 O GLY A 19 -2.901 -2.407 4.048 1.00 0.00 O ATOM 0 H GLY A 19 -3.789 -2.797 0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.047 -4.232 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.447 -4.686 3.041 1.00 0.00 H new ATOM 305 N LYS A 20 -4.429 -1.528 2.719 1.00 0.00 N ATOM 306 CA LYS A 20 -4.640 -0.254 3.359 1.00 0.00 C ATOM 307 C LYS A 20 -3.835 0.159 4.533 1.00 0.00 C ATOM 308 O LYS A 20 -3.687 -0.496 5.589 1.00 0.00 O ATOM 309 CB LYS A 20 -6.165 -0.075 3.572 1.00 0.00 C ATOM 310 CG LYS A 20 -6.698 -0.658 4.858 1.00 0.00 C ATOM 311 CD LYS A 20 -6.591 0.297 6.042 1.00 0.00 C ATOM 312 CE LYS A 20 -7.397 1.524 5.895 1.00 0.00 C ATOM 313 NZ LYS A 20 -8.836 1.264 6.032 1.00 0.00 N ATOM 0 H LYS A 20 -4.715 -1.543 1.740 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.212 0.458 2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.398 0.989 3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.691 -0.535 2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.743 -0.936 4.717 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.152 -1.573 5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.903 -0.225 6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.546 0.575 6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.088 2.251 6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.202 1.970 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.359 2.159 5.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.145 0.617 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.024 0.832 6.959 1.00 0.00 H new ATOM 327 N LYS A 21 -3.015 1.221 4.360 1.00 0.00 N ATOM 328 CA LYS A 21 -1.703 1.396 4.934 1.00 0.00 C ATOM 329 C LYS A 21 -0.937 0.116 5.173 1.00 0.00 C ATOM 330 O LYS A 21 -0.639 -0.635 4.197 1.00 0.00 O ATOM 331 CB LYS A 21 -1.679 2.384 6.077 1.00 0.00 C ATOM 332 CG LYS A 21 -2.699 3.524 5.967 1.00 0.00 C ATOM 333 CD LYS A 21 -2.767 4.370 7.225 1.00 0.00 C ATOM 334 CE LYS A 21 -2.857 5.823 6.994 1.00 0.00 C ATOM 335 NZ LYS A 21 -1.697 6.342 6.259 1.00 0.00 N ATOM 0 H LYS A 21 -3.287 2.013 3.778 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.116 1.874 4.149 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.857 1.845 7.008 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.680 2.815 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.439 4.159 5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.684 3.106 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.632 4.056 7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.883 4.167 7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.767 6.045 6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.937 6.337 7.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.552 7.343 6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.850 5.797 6.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.866 6.254 5.237 1.00 0.00 H new