USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=1 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 HD1:sc= -6.75! C(o=-6.8!,f=-6.5!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 162:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -9.23! C(o=-9.2!,f=-5.5!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) 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+ 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 2.782 0.956 -7.439 1.00 0.00 N ATOM 33 CA CYS A 3 2.368 0.501 -6.096 1.00 0.00 C ATOM 34 C CYS A 3 3.375 -0.443 -5.478 1.00 0.00 C ATOM 35 O CYS A 3 3.339 -1.660 -5.720 1.00 0.00 O ATOM 36 CB CYS A 3 0.973 -0.125 -6.258 1.00 0.00 C ATOM 37 SG CYS A 3 -0.339 1.137 -6.515 1.00 0.00 S ATOM 0 HA CYS A 3 2.323 1.336 -5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.983 -0.812 -7.104 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.737 -0.714 -5.372 1.00 0.00 H new ATOM 42 N ASN A 4 3.896 0.007 -4.327 1.00 0.00 N ATOM 43 CA ASN A 4 4.728 -0.832 -3.466 1.00 0.00 C ATOM 44 C ASN A 4 3.925 -1.202 -2.209 1.00 0.00 C ATOM 45 O ASN A 4 4.319 -0.835 -1.091 1.00 0.00 O ATOM 46 CB ASN A 4 6.032 -0.098 -3.142 1.00 0.00 C ATOM 47 CG ASN A 4 7.275 -0.932 -3.158 1.00 0.00 C ATOM 48 OD1 ASN A 4 8.403 -0.388 -3.251 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.131 -2.254 -3.262 1.00 0.00 N ATOM 0 H ASN A 4 3.752 0.953 -3.974 1.00 0.00 H new ATOM 0 HA ASN A 4 5.002 -1.759 -3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.155 0.716 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.935 0.356 -2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.947 -2.845 -3.420 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.205 -2.674 -3.183 1.00 0.00 H new ATOM 56 N CYS A 5 3.049 -2.193 -2.365 1.00 0.00 N ATOM 57 CA CYS A 5 2.643 -3.016 -1.204 1.00 0.00 C ATOM 58 C CYS A 5 3.829 -3.820 -0.700 1.00 0.00 C ATOM 59 O CYS A 5 3.814 -4.331 0.428 1.00 0.00 O ATOM 60 CB CYS A 5 1.378 -3.737 -1.424 1.00 0.00 C ATOM 61 SG CYS A 5 0.737 -4.826 -0.098 1.00 0.00 S ATOM 0 H CYS A 5 2.613 -2.449 -3.251 1.00 0.00 H new ATOM 0 HA CYS A 5 2.370 -2.373 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.610 -2.995 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.497 -4.345 -2.321 1.00 0.00 H new ATOM 66 N ASN A 6 4.943 -3.671 -1.408 1.00 0.00 N ATOM 67 CA ASN A 6 6.156 -4.408 -1.049 1.00 0.00 C ATOM 68 C ASN A 6 7.135 -3.508 -0.317 1.00 0.00 C ATOM 69 O ASN A 6 7.842 -4.001 0.595 1.00 0.00 O ATOM 70 CB ASN A 6 6.673 -5.123 -2.296 1.00 0.00 C ATOM 71 CG ASN A 6 7.340 -6.450 -2.022 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.579 -6.565 -2.119 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.536 -7.523 -2.040 1.00 0.00 N ATOM 0 H ASN A 6 5.035 -3.060 -2.219 1.00 0.00 H new ATOM 0 HA ASN A 6 5.962 -5.196 -0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.840 -5.283 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.383 -4.472 -2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.934 -8.457 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.526 -7.405 -1.959 1.00 0.00 H new ATOM 80 N ARG A 7 6.909 -2.209 -0.395 1.00 0.00 N ATOM 81 CA ARG A 7 7.326 -1.281 0.703 1.00 0.00 C ATOM 82 C ARG A 7 6.057 -0.977 1.514 1.00 0.00 C ATOM 83 O ARG A 7 5.020 -1.643 1.268 1.00 0.00 O ATOM 84 CB ARG A 7 7.876 -0.017 0.043 1.00 0.00 C ATOM 85 CG ARG A 7 9.166 0.501 0.652 1.00 0.00 C ATOM 86 CD ARG A 7 10.327 -0.339 0.190 1.00 0.00 C ATOM 87 NE ARG A 7 10.084 -1.757 0.406 1.00 0.00 N ATOM 88 CZ ARG A 7 10.460 -2.708 -0.457 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.861 -2.401 -1.687 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.339 -3.992 -0.114 1.00 0.00 N ATOM 0 H ARG A 7 6.448 -1.754 -1.183 1.00 0.00 H new ATOM 0 HA ARG A 7 8.091 -1.697 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.044 -0.218 -1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.121 0.767 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.322 1.541 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.099 0.477 1.740 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.508 -0.158 -0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.229 -0.039 0.724 1.00 0.00 H new ATOM 0 HE ARG A 7 9.602 -2.041 1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.886 -1.426 -1.987 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.144 -3.140 -2.331 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.962 -4.242 0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.623 -4.723 -0.766 1.00 0.00 H new ATOM 104 N ILE A 8 6.325 -0.629 2.798 1.00 0.00 N ATOM 105 CA ILE A 8 5.257 -0.541 3.770 1.00 0.00 C ATOM 106 C ILE A 8 5.227 0.842 4.441 1.00 0.00 C ATOM 107 O ILE A 8 4.784 0.940 5.597 1.00 0.00 O ATOM 108 CB ILE A 8 5.230 -1.717 4.792 1.00 0.00 C ATOM 109 CG1 ILE A 8 3.804 -2.359 4.767 1.00 0.00 C ATOM 110 CG2 ILE A 8 6.326 -2.780 4.575 1.00 0.00 C ATOM 111 CD1 ILE A 8 3.520 -3.333 5.929 1.00 0.00 C ATOM 0 H ILE A 8 7.255 -0.413 3.158 1.00 0.00 H new ATOM 0 HA ILE A 8 4.327 -0.652 3.212 1.00 0.00 H new ATOM 0 HB ILE A 8 5.452 -1.300 5.774 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.060 -1.562 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.675 -2.891 3.824 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.231 -3.560 5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 8 6.215 -3.220 3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.307 -2.313 4.657 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.510 -3.730 5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.237 -4.153 5.900 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.612 -2.804 6.878 1.00 0.00 H new ATOM 123 N ILE A 9 5.142 1.861 3.583 1.00 0.00 N ATOM 124 CA ILE A 9 4.431 3.104 3.900 1.00 0.00 C ATOM 125 C ILE A 9 3.744 3.611 2.617 1.00 0.00 C ATOM 126 O ILE A 9 4.452 4.045 1.690 1.00 0.00 O ATOM 127 CB ILE A 9 5.432 4.162 4.472 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.692 4.207 3.553 1.00 0.00 C ATOM 129 CG2 ILE A 9 4.810 5.568 4.633 1.00 0.00 C ATOM 130 CD1 ILE A 9 7.990 3.702 4.221 1.00 0.00 C ATOM 0 H ILE A 9 5.561 1.850 2.653 1.00 0.00 H new ATOM 0 HA ILE A 9 3.673 2.928 4.663 1.00 0.00 H new ATOM 0 HB ILE A 9 5.710 3.851 5.479 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.499 3.607 2.663 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.846 5.233 3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.557 6.253 5.034 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.471 5.929 3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.963 5.515 5.317 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.814 3.769 3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.213 4.316 5.094 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.860 2.665 4.530 1.00 0.00 H new ATOM 142 N ILE A 10 2.560 3.069 2.377 1.00 0.00 N ATOM 143 CA ILE A 10 1.982 2.958 1.036 1.00 0.00 C ATOM 144 C ILE A 10 1.465 4.293 0.575 1.00 0.00 C ATOM 145 O ILE A 10 1.254 5.222 1.385 1.00 0.00 O ATOM 146 CB ILE A 10 1.390 1.584 0.813 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.190 0.805 1.314 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.669 1.023 -0.631 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.531 -0.569 2.026 1.00 0.00 C ATOM 0 H ILE A 10 1.963 2.688 3.111 1.00 0.00 H new ATOM 0 HA ILE A 10 2.626 2.854 0.163 1.00 0.00 H new ATOM 0 HB ILE A 10 1.882 1.500 1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.364 1.431 2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.472 0.605 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.220 0.035 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.236 1.695 -1.372 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.745 0.950 -0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.392 -1.051 2.348 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.055 -1.221 1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.165 -0.382 2.893 1.00 0.00 H new ATOM 161 N PRO A 11 1.765 4.617 -0.715 1.00 0.00 N ATOM 162 CA PRO A 11 0.879 5.679 -1.319 1.00 0.00 C ATOM 163 C PRO A 11 -0.516 5.097 -1.490 1.00 0.00 C ATOM 164 O PRO A 11 -0.683 3.886 -1.129 1.00 0.00 O ATOM 165 CB PRO A 11 1.869 6.020 -2.412 1.00 0.00 C ATOM 166 CG PRO A 11 2.504 4.725 -2.829 1.00 0.00 C ATOM 167 CD PRO A 11 2.305 3.730 -1.691 1.00 0.00 C ATOM 0 HA PRO A 11 0.532 6.601 -0.854 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.368 6.496 -3.255 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.620 6.722 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.049 4.353 -3.747 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.565 4.867 -3.033 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.620 2.923 -1.952 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.237 3.266 -1.369 1.00 0.00 H new ATOM 175 N HIS A 12 -1.572 5.919 -1.372 1.00 0.00 N ATOM 176 CA HIS A 12 -2.694 5.578 -0.372 1.00 0.00 C ATOM 177 C HIS A 12 -3.885 5.046 -1.062 1.00 0.00 C ATOM 178 O HIS A 12 -4.728 4.203 -0.529 1.00 0.00 O ATOM 179 CB HIS A 12 -2.721 6.669 0.672 1.00 0.00 C ATOM 180 CG HIS A 12 -4.038 7.229 1.093 1.00 0.00 C ATOM 181 ND1 HIS A 12 -5.101 7.389 0.223 1.00 0.00 N ATOM 182 CD2 HIS A 12 -4.268 8.151 2.087 1.00 0.00 C ATOM 183 CE1 HIS A 12 -6.052 8.072 0.837 1.00 0.00 C ATOM 184 NE2 HIS A 12 -5.565 8.567 1.951 1.00 0.00 N ATOM 0 H HIS A 12 -1.706 6.780 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.549 4.705 0.264 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.226 6.285 1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.114 7.495 0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.561 8.483 2.832 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.063 8.201 0.481 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.070 9.163 2.607 1.00 0.00 H new ATOM 193 N MET A 13 -3.682 4.826 -2.401 1.00 0.00 N ATOM 194 CA MET A 13 -4.431 3.906 -3.238 1.00 0.00 C ATOM 195 C MET A 13 -3.741 2.547 -3.327 1.00 0.00 C ATOM 196 O MET A 13 -4.383 1.480 -3.258 1.00 0.00 O ATOM 197 CB MET A 13 -4.675 4.525 -4.620 1.00 0.00 C ATOM 198 CG MET A 13 -5.153 5.951 -4.493 1.00 0.00 C ATOM 199 SD MET A 13 -5.035 6.731 -6.141 1.00 0.00 S ATOM 200 CE MET A 13 -4.845 8.458 -5.654 1.00 0.00 C ATOM 0 H MET A 13 -2.956 5.319 -2.921 1.00 0.00 H new ATOM 0 HA MET A 13 -5.403 3.729 -2.778 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.755 4.496 -5.204 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.415 3.936 -5.162 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.181 5.978 -4.131 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.545 6.494 -3.769 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.758 9.080 -6.545 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.715 8.771 -5.076 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.947 8.568 -5.046 1.00 0.00 H new ATOM 210 N CYS A 14 -2.462 2.539 -2.995 1.00 0.00 N ATOM 211 CA CYS A 14 -1.602 1.372 -3.044 1.00 0.00 C ATOM 212 C CYS A 14 -1.542 0.729 -1.639 1.00 0.00 C ATOM 213 O CYS A 14 -1.852 -0.475 -1.509 1.00 0.00 O ATOM 214 CB CYS A 14 -0.200 1.906 -3.444 1.00 0.00 C ATOM 215 SG CYS A 14 -0.157 2.581 -5.129 1.00 0.00 S ATOM 0 H CYS A 14 -1.977 3.376 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.960 0.620 -3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.103 2.681 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.528 1.099 -3.362 1.00 0.00 H new ATOM 220 N TRP A 15 -1.861 1.558 -0.645 1.00 0.00 N ATOM 221 CA TRP A 15 -2.650 1.290 0.561 1.00 0.00 C ATOM 222 C TRP A 15 -3.881 0.488 0.133 1.00 0.00 C ATOM 223 O TRP A 15 -3.889 -0.724 0.357 1.00 0.00 O ATOM 224 CB TRP A 15 -3.118 2.636 1.124 1.00 0.00 C ATOM 225 CG TRP A 15 -2.370 3.361 2.183 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.005 3.635 2.099 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.908 4.437 2.988 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.662 4.598 3.019 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.811 5.061 3.604 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.184 5.015 3.108 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.968 6.137 4.488 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -4.356 5.947 4.119 1.00 0.00 C ATOM 233 CH2 TRP A 15 -3.264 6.573 4.717 1.00 0.00 C ATOM 0 H TRP A 15 -1.544 2.527 -0.664 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.070 0.745 1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.199 3.317 0.277 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -4.127 2.481 1.506 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.319 3.161 1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.285 4.913 3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.992 4.745 2.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.120 6.604 4.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.354 6.193 4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.431 7.415 5.372 1.00 0.00 H new ATOM 244 N LYS A 16 -5.019 1.178 -0.110 1.00 0.00 N ATOM 245 CA LYS A 16 -6.319 0.649 -0.021 1.00 0.00 C ATOM 246 C LYS A 16 -6.430 -0.708 -0.765 1.00 0.00 C ATOM 247 O LYS A 16 -6.289 -1.694 0.170 1.00 0.00 O ATOM 248 CB LYS A 16 -7.423 1.576 -0.478 1.00 0.00 C ATOM 249 CG LYS A 16 -7.416 2.970 0.164 1.00 0.00 C ATOM 250 CD LYS A 16 -7.900 4.068 -0.763 1.00 0.00 C ATOM 251 CE LYS A 16 -7.863 5.431 -0.199 1.00 0.00 C ATOM 252 NZ LYS A 16 -8.098 6.462 -1.219 1.00 0.00 N ATOM 0 H LYS A 16 -5.010 2.161 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.474 0.504 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.353 1.692 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.382 1.103 -0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.045 2.954 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.404 3.204 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.293 4.050 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.924 3.844 -1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.617 5.519 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.894 5.602 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.365 7.354 -0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.230 6.606 -1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.866 6.157 -1.851 1.00 0.00 H new ATOM 266 N LYS A 17 -5.394 -0.862 -1.671 1.00 0.00 N ATOM 267 CA LYS A 17 -5.334 -2.135 -2.376 1.00 0.00 C ATOM 268 C LYS A 17 -4.237 -3.141 -2.184 1.00 0.00 C ATOM 269 O LYS A 17 -4.556 -4.385 -2.245 1.00 0.00 O ATOM 270 CB LYS A 17 -5.342 -1.722 -3.840 1.00 0.00 C ATOM 271 CG LYS A 17 -6.604 -1.159 -4.412 1.00 0.00 C ATOM 272 CD LYS A 17 -6.729 0.359 -4.293 1.00 0.00 C ATOM 273 CE LYS A 17 -8.038 0.914 -4.668 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.006 2.382 -4.785 1.00 0.00 N ATOM 0 H LYS A 17 -4.672 -0.177 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.159 -2.708 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.554 -0.982 -3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.069 -2.595 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.666 -1.435 -5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.454 -1.622 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.513 0.645 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.965 0.820 -4.919 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.356 0.482 -5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.780 0.626 -3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.949 2.730 -5.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.728 2.797 -3.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.318 2.657 -5.514 1.00 0.00 H new ATOM 288 N CYS A 18 -3.169 -2.831 -1.496 1.00 0.00 N ATOM 289 CA CYS A 18 -2.430 -3.691 -0.573 1.00 0.00 C ATOM 290 C CYS A 18 -3.440 -4.418 0.348 1.00 0.00 C ATOM 291 O CYS A 18 -3.507 -5.632 0.395 1.00 0.00 O ATOM 292 CB CYS A 18 -1.587 -2.757 0.349 1.00 0.00 C ATOM 293 SG CYS A 18 -0.306 -3.710 1.245 1.00 0.00 S ATOM 0 H CYS A 18 -2.752 -1.903 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.817 -4.404 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.115 -1.978 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.241 -2.257 1.064 1.00 0.00 H new ATOM 298 N GLY A 19 -4.562 -3.660 0.545 1.00 0.00 N ATOM 299 CA GLY A 19 -5.471 -4.081 1.620 1.00 0.00 C ATOM 300 C GLY A 19 -4.830 -3.443 2.935 1.00 0.00 C ATOM 301 O GLY A 19 -3.766 -3.890 3.376 1.00 0.00 O ATOM 0 H GLY A 19 -4.831 -2.829 0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.484 -3.717 1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.530 -5.167 1.691 1.00 0.00 H new ATOM 305 N LYS A 20 -5.086 -2.112 2.991 1.00 0.00 N ATOM 306 CA LYS A 20 -4.171 -1.107 3.401 1.00 0.00 C ATOM 307 C LYS A 20 -3.081 -0.839 4.348 1.00 0.00 C ATOM 308 O LYS A 20 -3.238 -0.605 5.563 1.00 0.00 O ATOM 309 CB LYS A 20 -4.779 0.284 2.945 1.00 0.00 C ATOM 310 CG LYS A 20 -5.814 0.841 3.841 1.00 0.00 C ATOM 311 CD LYS A 20 -5.292 1.653 5.028 1.00 0.00 C ATOM 312 CE LYS A 20 -5.559 3.094 4.942 1.00 0.00 C ATOM 313 NZ LYS A 20 -6.684 3.529 5.775 1.00 0.00 N ATOM 0 H LYS A 20 -5.994 -1.728 2.730 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.492 -1.944 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.968 1.007 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.207 0.167 1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.476 1.476 3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.419 0.019 4.224 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.742 1.267 5.943 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.216 1.500 5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.664 3.640 5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.762 3.357 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.819 4.555 5.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.548 3.033 5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.484 3.308 6.771 1.00 0.00 H new ATOM 327 N LYS A 21 -1.991 -0.201 3.756 1.00 0.00 N ATOM 328 CA LYS A 21 -1.099 0.737 4.404 1.00 0.00 C ATOM 329 C LYS A 21 -0.078 0.038 5.293 1.00 0.00 C ATOM 330 O LYS A 21 0.815 -0.706 4.789 1.00 0.00 O ATOM 331 CB LYS A 21 -1.837 1.874 5.080 1.00 0.00 C ATOM 332 CG LYS A 21 -1.038 2.980 5.742 1.00 0.00 C ATOM 333 CD LYS A 21 0.357 3.215 5.231 1.00 0.00 C ATOM 334 CE LYS A 21 0.933 4.535 5.571 1.00 0.00 C ATOM 335 NZ LYS A 21 1.234 4.673 6.995 1.00 0.00 N ATOM 0 H LYS A 21 -1.741 -0.363 2.781 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.515 1.217 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.483 2.336 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.487 1.439 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.597 3.910 5.639 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.976 2.761 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.009 2.437 5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.354 3.105 4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.846 4.687 4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.235 5.318 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.635 5.616 7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.361 4.556 7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.921 3.945 7.277 1.00 0.00 H new