USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -6.65! C(o=-7.3!,f=-6.7!) USER MOD Single : A 13 MET CE :methyl 177:sc= 0 (180deg=-0.00956) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= 0.847 (180deg=-0.263!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.630 7.336 -8.050 1.00 0.00 N ATOM 2 CA ALA A 1 2.900 6.611 -9.305 1.00 0.00 C ATOM 3 C ALA A 1 3.391 5.207 -8.994 1.00 0.00 C ATOM 4 O ALA A 1 4.442 5.020 -8.378 1.00 0.00 O ATOM 5 CB ALA A 1 3.915 7.388 -10.134 1.00 0.00 C ATOM 0 H1 ALA A 1 2.294 8.296 -8.269 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.902 6.830 -7.507 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.503 7.394 -7.488 1.00 0.00 H new ATOM 0 HA ALA A 1 1.983 6.522 -9.887 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.114 6.851 -11.062 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.516 8.376 -10.365 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.842 7.493 -9.570 1.00 0.00 H new ATOM 13 N LEU A 2 2.763 4.225 -9.641 1.00 0.00 N ATOM 14 CA LEU A 2 3.115 2.830 -9.438 1.00 0.00 C ATOM 15 C LEU A 2 2.887 2.428 -7.985 1.00 0.00 C ATOM 16 O LEU A 2 3.135 3.199 -7.061 1.00 0.00 O ATOM 17 CB LEU A 2 4.553 2.606 -9.924 1.00 0.00 C ATOM 18 CG LEU A 2 5.082 3.507 -11.023 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.526 3.877 -10.698 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.012 2.822 -12.381 1.00 0.00 C ATOM 0 H LEU A 2 2.008 4.376 -10.310 1.00 0.00 H new ATOM 0 HA LEU A 2 2.469 2.178 -10.026 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.215 2.705 -9.064 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.632 1.575 -10.270 1.00 0.00 H new ATOM 0 HG LEU A 2 4.465 4.404 -11.074 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.920 4.525 -11.480 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.561 4.399 -9.742 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.129 2.971 -10.639 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.398 3.494 -13.148 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.611 1.912 -12.361 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.976 2.570 -12.608 1.00 0.00 H new ATOM 32 N CYS A 3 2.368 1.215 -7.804 1.00 0.00 N ATOM 33 CA CYS A 3 1.970 0.757 -6.479 1.00 0.00 C ATOM 34 C CYS A 3 2.865 -0.386 -6.018 1.00 0.00 C ATOM 35 O CYS A 3 2.722 -1.530 -6.447 1.00 0.00 O ATOM 36 CB CYS A 3 0.495 0.356 -6.456 1.00 0.00 C ATOM 37 SG CYS A 3 -0.663 1.741 -6.524 1.00 0.00 S ATOM 0 H CYS A 3 2.215 0.539 -8.552 1.00 0.00 H new ATOM 0 HA CYS A 3 2.093 1.583 -5.779 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.299 -0.306 -7.299 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.302 -0.217 -5.549 1.00 0.00 H new ATOM 42 N ASN A 4 3.646 -0.101 -4.972 1.00 0.00 N ATOM 43 CA ASN A 4 4.715 -1.033 -4.583 1.00 0.00 C ATOM 44 C ASN A 4 4.380 -1.683 -3.252 1.00 0.00 C ATOM 45 O ASN A 4 4.882 -1.282 -2.196 1.00 0.00 O ATOM 46 CB ASN A 4 6.054 -0.276 -4.565 1.00 0.00 C ATOM 47 CG ASN A 4 6.850 -0.443 -5.837 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.155 -1.579 -6.250 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.019 0.652 -6.583 1.00 0.00 N ATOM 0 H ASN A 4 3.567 0.736 -4.395 1.00 0.00 H new ATOM 0 HA ASN A 4 4.804 -1.843 -5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.862 0.784 -4.401 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.650 -0.626 -3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.409 0.574 -7.522 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.758 1.566 -6.213 1.00 0.00 H new ATOM 56 N CYS A 5 3.792 -2.882 -3.335 1.00 0.00 N ATOM 57 CA CYS A 5 3.083 -3.393 -2.136 1.00 0.00 C ATOM 58 C CYS A 5 4.008 -4.322 -1.367 1.00 0.00 C ATOM 59 O CYS A 5 3.573 -4.984 -0.412 1.00 0.00 O ATOM 60 CB CYS A 5 1.769 -3.992 -2.551 1.00 0.00 C ATOM 61 SG CYS A 5 0.663 -2.641 -3.264 1.00 0.00 S ATOM 0 H CYS A 5 3.784 -3.488 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 5 2.828 -2.593 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.931 -4.774 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.284 -4.461 -1.695 1.00 0.00 H new ATOM 66 N ASN A 6 5.291 -3.907 -1.390 1.00 0.00 N ATOM 67 CA ASN A 6 6.284 -4.423 -0.471 1.00 0.00 C ATOM 68 C ASN A 6 6.689 -3.369 0.553 1.00 0.00 C ATOM 69 O ASN A 6 7.035 -3.707 1.691 1.00 0.00 O ATOM 70 CB ASN A 6 7.462 -5.052 -1.222 1.00 0.00 C ATOM 71 CG ASN A 6 7.514 -6.561 -1.093 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.335 -7.106 -0.340 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.689 -7.251 -1.881 1.00 0.00 N ATOM 0 H ASN A 6 5.649 -3.212 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 6 5.840 -5.234 0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.396 -4.786 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.393 -4.629 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.717 -8.271 -1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.030 -6.759 -2.484 1.00 0.00 H new ATOM 80 N ARG A 7 6.483 -2.099 0.210 1.00 0.00 N ATOM 81 CA ARG A 7 6.306 -1.074 1.263 1.00 0.00 C ATOM 82 C ARG A 7 4.980 -1.352 1.969 1.00 0.00 C ATOM 83 O ARG A 7 4.094 -2.007 1.418 1.00 0.00 O ATOM 84 CB ARG A 7 6.304 0.335 0.679 1.00 0.00 C ATOM 85 CG ARG A 7 6.984 0.501 -0.670 1.00 0.00 C ATOM 86 CD ARG A 7 8.420 0.872 -0.534 1.00 0.00 C ATOM 87 NE ARG A 7 9.091 0.121 0.518 1.00 0.00 N ATOM 88 CZ ARG A 7 9.895 0.685 1.421 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.289 1.950 1.308 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.340 -0.047 2.443 1.00 0.00 N ATOM 0 H ARG A 7 6.434 -1.753 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 7 7.138 -1.129 1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.270 0.666 0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.788 1.002 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.902 -0.429 -1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.465 1.268 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.929 0.697 -1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.498 1.938 -0.322 1.00 0.00 H new ATOM 0 HE ARG A 7 8.939 -0.886 0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.976 2.513 0.517 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.904 2.357 2.012 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.065 -1.026 2.527 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.955 0.372 3.140 1.00 0.00 H new ATOM 104 N ILE A 8 5.013 -1.196 3.306 1.00 0.00 N ATOM 105 CA ILE A 8 3.712 -1.107 4.013 1.00 0.00 C ATOM 106 C ILE A 8 3.537 0.332 4.499 1.00 0.00 C ATOM 107 O ILE A 8 3.153 0.574 5.643 1.00 0.00 O ATOM 108 CB ILE A 8 3.651 -2.161 5.161 1.00 0.00 C ATOM 109 CG1 ILE A 8 3.169 -3.526 4.591 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.987 -2.311 5.927 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.774 -3.486 3.925 1.00 0.00 C ATOM 0 H ILE A 8 5.851 -1.133 3.885 1.00 0.00 H new ATOM 0 HA ILE A 8 2.880 -1.343 3.349 1.00 0.00 H new ATOM 0 HB ILE A 8 2.933 -1.799 5.897 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.897 -3.877 3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.151 -4.257 5.399 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.875 -3.060 6.711 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.769 -2.624 5.236 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.259 -1.355 6.374 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.518 -4.479 3.556 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.031 -3.168 4.656 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.788 -2.783 3.093 1.00 0.00 H new ATOM 123 N ILE A 9 4.234 1.230 3.790 1.00 0.00 N ATOM 124 CA ILE A 9 4.230 2.642 4.135 1.00 0.00 C ATOM 125 C ILE A 9 4.179 3.452 2.807 1.00 0.00 C ATOM 126 O ILE A 9 5.170 3.395 2.060 1.00 0.00 O ATOM 127 CB ILE A 9 5.476 3.034 4.993 1.00 0.00 C ATOM 128 CG1 ILE A 9 5.100 4.190 5.962 1.00 0.00 C ATOM 129 CG2 ILE A 9 6.106 1.845 5.759 1.00 0.00 C ATOM 130 CD1 ILE A 9 4.413 5.400 5.290 1.00 0.00 C ATOM 0 H ILE A 9 4.804 0.996 2.977 1.00 0.00 H new ATOM 0 HA ILE A 9 3.359 2.869 4.750 1.00 0.00 H new ATOM 0 HB ILE A 9 6.247 3.369 4.299 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.439 3.797 6.735 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.005 4.535 6.462 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.965 2.195 6.331 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.368 1.417 6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.429 1.085 5.048 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.188 6.155 6.043 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.078 5.824 4.538 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.488 5.075 4.814 1.00 0.00 H new ATOM 142 N ILE A 10 2.958 3.656 2.319 1.00 0.00 N ATOM 143 CA ILE A 10 2.667 3.526 0.869 1.00 0.00 C ATOM 144 C ILE A 10 1.843 4.706 0.415 1.00 0.00 C ATOM 145 O ILE A 10 1.354 5.511 1.226 1.00 0.00 O ATOM 146 CB ILE A 10 2.154 2.114 0.515 1.00 0.00 C ATOM 147 CG1 ILE A 10 1.648 1.288 1.739 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.206 1.998 -0.692 1.00 0.00 C ATOM 149 CD1 ILE A 10 1.257 -0.168 1.369 1.00 0.00 C ATOM 0 H ILE A 10 2.152 3.910 2.890 1.00 0.00 H new ATOM 0 HA ILE A 10 3.578 3.587 0.273 1.00 0.00 H new ATOM 0 HB ILE A 10 3.074 1.644 0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.426 1.267 2.502 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.785 1.790 2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.921 0.955 -0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.313 2.597 -0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.711 2.359 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.913 -0.691 2.262 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.458 -0.153 0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.124 -0.684 0.958 1.00 0.00 H new ATOM 161 N PRO A 11 1.858 5.001 -0.915 1.00 0.00 N ATOM 162 CA PRO A 11 0.811 5.836 -1.473 1.00 0.00 C ATOM 163 C PRO A 11 -0.565 5.194 -1.251 1.00 0.00 C ATOM 164 O PRO A 11 -0.639 4.092 -0.711 1.00 0.00 O ATOM 165 CB PRO A 11 1.323 5.967 -2.907 1.00 0.00 C ATOM 166 CG PRO A 11 2.821 5.663 -2.812 1.00 0.00 C ATOM 167 CD PRO A 11 2.875 4.495 -1.843 1.00 0.00 C ATOM 0 HA PRO A 11 0.638 6.817 -1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.818 5.268 -3.574 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.146 6.968 -3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.241 5.401 -3.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.384 6.520 -2.442 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.607 3.542 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.853 4.362 -1.381 1.00 0.00 H new ATOM 175 N HIS A 12 -1.648 5.950 -1.491 1.00 0.00 N ATOM 176 CA HIS A 12 -2.840 5.757 -0.637 1.00 0.00 C ATOM 177 C HIS A 12 -3.771 4.701 -1.145 1.00 0.00 C ATOM 178 O HIS A 12 -3.826 3.585 -0.579 1.00 0.00 O ATOM 179 CB HIS A 12 -3.557 7.042 -0.216 1.00 0.00 C ATOM 180 CG HIS A 12 -4.440 7.621 -1.275 1.00 0.00 C ATOM 181 ND1 HIS A 12 -5.700 7.248 -1.638 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -4.033 8.527 -2.221 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -6.098 8.109 -2.629 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -5.050 8.802 -3.024 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.730 6.659 -2.220 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.427 5.373 0.295 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.157 6.837 0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.812 7.785 0.068 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.042 8.949 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.101 8.203 -3.019 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.026 9.444 -3.816 1.00 0.00 H new ATOM 193 N MET A 13 -4.340 4.891 -2.336 1.00 0.00 N ATOM 194 CA MET A 13 -5.076 3.839 -3.022 1.00 0.00 C ATOM 195 C MET A 13 -4.145 2.621 -3.247 1.00 0.00 C ATOM 196 O MET A 13 -4.495 1.508 -2.845 1.00 0.00 O ATOM 197 CB MET A 13 -5.653 4.311 -4.349 1.00 0.00 C ATOM 198 CG MET A 13 -6.227 5.699 -4.246 1.00 0.00 C ATOM 199 SD MET A 13 -6.749 6.197 -5.929 1.00 0.00 S ATOM 200 CE MET A 13 -8.378 5.424 -5.984 1.00 0.00 C ATOM 0 H MET A 13 -4.302 5.774 -2.846 1.00 0.00 H new ATOM 0 HA MET A 13 -5.917 3.554 -2.391 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.873 4.296 -5.111 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.430 3.619 -4.674 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.074 5.715 -3.560 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.485 6.394 -3.852 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.866 5.671 -6.926 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.270 4.342 -5.904 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.983 5.791 -5.155 1.00 0.00 H new ATOM 210 N CYS A 14 -2.846 2.986 -3.272 1.00 0.00 N ATOM 211 CA CYS A 14 -1.790 1.996 -3.277 1.00 0.00 C ATOM 212 C CYS A 14 -1.859 1.114 -2.035 1.00 0.00 C ATOM 213 O CYS A 14 -2.456 0.022 -2.168 1.00 0.00 O ATOM 214 CB CYS A 14 -0.411 2.583 -3.509 1.00 0.00 C ATOM 215 SG CYS A 14 -0.112 3.171 -5.198 1.00 0.00 S ATOM 0 H CYS A 14 -2.522 3.953 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.965 1.356 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.264 3.413 -2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.336 1.828 -3.264 1.00 0.00 H new ATOM 220 N TRP A 15 -1.955 1.805 -0.876 1.00 0.00 N ATOM 221 CA TRP A 15 -2.031 1.077 0.379 1.00 0.00 C ATOM 222 C TRP A 15 -3.380 0.299 0.415 1.00 0.00 C ATOM 223 O TRP A 15 -3.367 -0.906 0.433 1.00 0.00 O ATOM 224 CB TRP A 15 -1.893 1.848 1.629 1.00 0.00 C ATOM 225 CG TRP A 15 -2.113 3.364 1.631 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.126 4.247 2.035 1.00 0.00 C ATOM 227 CD2 TRP A 15 -3.343 3.946 2.152 1.00 0.00 C ATOM 228 NE1 TRP A 15 -1.692 5.442 2.403 1.00 0.00 N ATOM 229 CE2 TRP A 15 -3.036 5.244 2.625 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.670 3.535 2.089 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -4.024 6.164 2.952 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -5.648 4.425 2.489 1.00 0.00 C ATOM 233 CH2 TRP A 15 -5.343 5.750 2.797 1.00 0.00 C ATOM 0 H TRP A 15 -1.980 2.822 -0.798 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.150 0.435 0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.589 1.420 2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.888 1.667 2.010 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.069 4.028 2.057 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.198 6.330 2.496 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.929 2.547 1.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.780 7.153 3.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.671 4.087 2.565 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.143 6.466 2.917 1.00 0.00 H new ATOM 244 N LYS A 16 -4.420 1.025 -0.005 1.00 0.00 N ATOM 245 CA LYS A 16 -5.771 0.577 0.275 1.00 0.00 C ATOM 246 C LYS A 16 -6.029 -0.806 -0.368 1.00 0.00 C ATOM 247 O LYS A 16 -6.291 -1.742 0.425 1.00 0.00 O ATOM 248 CB LYS A 16 -6.816 1.529 -0.317 1.00 0.00 C ATOM 249 CG LYS A 16 -7.186 2.720 0.553 1.00 0.00 C ATOM 250 CD LYS A 16 -8.554 3.298 0.215 1.00 0.00 C ATOM 251 CE LYS A 16 -8.554 4.271 -0.891 1.00 0.00 C ATOM 252 NZ LYS A 16 -9.398 3.841 -2.013 1.00 0.00 N ATOM 0 H LYS A 16 -4.350 1.900 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.861 0.538 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.444 1.901 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.722 0.960 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.174 2.417 1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.430 3.497 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.227 2.479 -0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.960 3.779 1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.906 5.235 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.533 4.417 -1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.366 4.558 -2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.048 2.934 -2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.379 3.726 -1.686 1.00 0.00 H new ATOM 266 N LYS A 17 -5.153 -1.054 -1.401 1.00 0.00 N ATOM 267 CA LYS A 17 -5.161 -2.366 -2.010 1.00 0.00 C ATOM 268 C LYS A 17 -3.966 -3.244 -1.855 1.00 0.00 C ATOM 269 O LYS A 17 -4.112 -4.489 -1.677 1.00 0.00 O ATOM 270 CB LYS A 17 -5.594 -2.313 -3.479 1.00 0.00 C ATOM 271 CG LYS A 17 -6.756 -3.237 -3.831 1.00 0.00 C ATOM 272 CD LYS A 17 -6.809 -3.588 -5.308 1.00 0.00 C ATOM 273 CE LYS A 17 -8.160 -3.561 -5.899 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.380 -2.362 -6.719 1.00 0.00 N ATOM 0 H LYS A 17 -4.485 -0.387 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.907 -2.868 -1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.874 -1.289 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.740 -2.570 -4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.673 -4.154 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.693 -2.760 -3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.173 -2.892 -5.856 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.386 -4.583 -5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.305 -4.451 -6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.904 -3.597 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.341 -2.384 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.267 -1.513 -6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.687 -2.340 -7.494 1.00 0.00 H new ATOM 288 N CYS A 18 -2.764 -2.719 -1.644 1.00 0.00 N ATOM 289 CA CYS A 18 -1.653 -3.370 -0.989 1.00 0.00 C ATOM 290 C CYS A 18 -2.117 -4.168 0.255 1.00 0.00 C ATOM 291 O CYS A 18 -2.163 -5.395 0.219 1.00 0.00 O ATOM 292 CB CYS A 18 -0.691 -2.264 -0.437 1.00 0.00 C ATOM 293 SG CYS A 18 0.281 -1.418 -1.677 1.00 0.00 S ATOM 0 H CYS A 18 -2.534 -1.772 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.183 -4.033 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.283 -1.526 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.014 -2.720 0.285 1.00 0.00 H new ATOM 298 N GLY A 19 -2.915 -3.445 1.049 1.00 0.00 N ATOM 299 CA GLY A 19 -3.721 -4.061 2.094 1.00 0.00 C ATOM 300 C GLY A 19 -3.990 -3.001 3.190 1.00 0.00 C ATOM 301 O GLY A 19 -3.500 -3.107 4.306 1.00 0.00 O ATOM 0 H GLY A 19 -3.016 -2.432 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.661 -4.428 1.682 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.201 -4.921 2.517 1.00 0.00 H new ATOM 305 N LYS A 20 -4.272 -1.816 2.651 1.00 0.00 N ATOM 306 CA LYS A 20 -4.363 -0.584 3.410 1.00 0.00 C ATOM 307 C LYS A 20 -3.273 -0.333 4.403 1.00 0.00 C ATOM 308 O LYS A 20 -3.509 -0.117 5.609 1.00 0.00 O ATOM 309 CB LYS A 20 -5.784 -0.462 3.970 1.00 0.00 C ATOM 310 CG LYS A 20 -6.230 0.943 4.303 1.00 0.00 C ATOM 311 CD LYS A 20 -5.875 1.385 5.713 1.00 0.00 C ATOM 312 CE LYS A 20 -6.767 2.413 6.276 1.00 0.00 C ATOM 313 NZ LYS A 20 -6.971 2.240 7.721 1.00 0.00 N ATOM 0 H LYS A 20 -4.446 -1.690 1.654 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.177 0.238 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.480 -0.884 3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.855 -1.071 4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.779 1.635 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.310 1.011 4.173 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.888 0.513 6.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.855 1.768 5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.346 3.400 6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.730 2.374 5.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.605 2.985 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.397 1.309 7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.056 2.304 8.211 1.00 0.00 H new ATOM 327 N LYS A 21 -2.097 0.090 3.891 1.00 0.00 N ATOM 328 CA LYS A 21 -1.152 0.960 4.578 1.00 0.00 C ATOM 329 C LYS A 21 -0.254 0.121 5.473 1.00 0.00 C ATOM 330 O LYS A 21 0.034 -1.058 5.173 1.00 0.00 O ATOM 331 CB LYS A 21 -1.816 2.093 5.337 1.00 0.00 C ATOM 332 CG LYS A 21 -1.013 3.391 5.391 1.00 0.00 C ATOM 333 CD LYS A 21 -1.644 4.447 6.284 1.00 0.00 C ATOM 334 CE LYS A 21 -1.677 5.801 5.701 1.00 0.00 C ATOM 335 NZ LYS A 21 -3.043 6.332 5.616 1.00 0.00 N ATOM 0 H LYS A 21 -1.781 -0.180 2.959 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.543 1.454 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.783 2.300 4.878 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.012 1.762 6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.007 3.174 5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.912 3.791 4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.663 4.142 6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.095 4.484 7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.065 6.471 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.235 5.777 4.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.008 7.366 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.525 5.919 4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.565 6.087 6.482 1.00 0.00 H new HETATM 349 N NH2 A 22 0.454 0.807 6.367 1.00 0.00 N TER 352 NH2 A 22