USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 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+ -112:sc= 0.143 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= 1.07 F(o=-1.7!,f=1.1) USER MOD Single : A 6 ASN : amide:sc= -1.67 X(o=-1.7,f=-1.9!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0927 X(o=-0.093,f=-0.093) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.039 0.775 -11.363 1.00 0.00 N ATOM 2 CA ALA A 1 7.473 1.971 -10.710 1.00 0.00 C ATOM 3 C ALA A 1 5.998 1.748 -10.422 1.00 0.00 C ATOM 4 O ALA A 1 5.455 0.666 -10.644 1.00 0.00 O ATOM 5 CB ALA A 1 7.696 3.189 -11.594 1.00 0.00 C ATOM 0 H1 ALA A 1 8.711 0.313 -10.718 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.273 0.112 -11.597 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.532 1.056 -12.234 1.00 0.00 H new ATOM 0 HA ALA A 1 7.975 2.150 -9.759 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.277 4.071 -11.110 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.765 3.334 -11.751 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.206 3.035 -12.555 1.00 0.00 H new ATOM 13 N LEU A 2 5.340 2.794 -9.918 1.00 0.00 N ATOM 14 CA LEU A 2 3.973 2.685 -9.460 1.00 0.00 C ATOM 15 C LEU A 2 3.873 1.669 -8.309 1.00 0.00 C ATOM 16 O LEU A 2 4.804 1.607 -7.486 1.00 0.00 O ATOM 17 CB LEU A 2 3.071 2.352 -10.658 1.00 0.00 C ATOM 18 CG LEU A 2 2.401 3.531 -11.350 1.00 0.00 C ATOM 19 CD1 LEU A 2 3.131 3.809 -12.658 1.00 0.00 C ATOM 20 CD2 LEU A 2 0.930 3.251 -11.615 1.00 0.00 C ATOM 0 H LEU A 2 5.743 3.726 -9.821 1.00 0.00 H new ATOM 0 HA LEU A 2 3.626 3.633 -9.048 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.668 1.817 -11.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.293 1.667 -10.320 1.00 0.00 H new ATOM 0 HG LEU A 2 2.455 4.404 -10.700 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.661 4.652 -13.165 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.174 4.047 -12.449 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.081 2.928 -13.297 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.479 4.111 -12.110 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.836 2.374 -12.255 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.419 3.067 -10.670 1.00 0.00 H new ATOM 32 N CYS A 3 2.640 1.277 -7.992 1.00 0.00 N ATOM 33 CA CYS A 3 2.257 0.902 -6.629 1.00 0.00 C ATOM 34 C CYS A 3 3.183 -0.145 -6.029 1.00 0.00 C ATOM 35 O CYS A 3 3.151 -1.319 -6.417 1.00 0.00 O ATOM 36 CB CYS A 3 0.798 0.429 -6.617 1.00 0.00 C ATOM 37 SG CYS A 3 -0.411 1.773 -6.550 1.00 0.00 S ATOM 0 H CYS A 3 1.880 1.210 -8.669 1.00 0.00 H new ATOM 0 HA CYS A 3 2.354 1.786 -5.999 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.613 -0.168 -7.510 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.646 -0.226 -5.759 1.00 0.00 H new ATOM 42 N ASN A 4 3.567 0.154 -4.767 1.00 0.00 N ATOM 43 CA ASN A 4 4.514 -0.731 -4.072 1.00 0.00 C ATOM 44 C ASN A 4 3.920 -1.177 -2.737 1.00 0.00 C ATOM 45 O ASN A 4 4.397 -0.744 -1.674 1.00 0.00 O ATOM 46 CB ASN A 4 5.859 -0.006 -3.935 1.00 0.00 C ATOM 47 CG ASN A 4 6.808 -0.283 -5.078 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.864 -1.051 -4.799 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 6.507 0.037 -6.243 1.00 0.00 N flip ATOM 0 H ASN A 4 3.250 0.964 -4.234 1.00 0.00 H new ATOM 0 HA ASN A 4 4.696 -1.642 -4.643 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.680 1.067 -3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.331 -0.305 -2.999 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.692 0.626 -6.416 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.075 -0.290 -7.025 1.00 0.00 H new ATOM 56 N CYS A 5 3.184 -2.288 -2.780 1.00 0.00 N ATOM 57 CA CYS A 5 2.982 -3.111 -1.577 1.00 0.00 C ATOM 58 C CYS A 5 4.263 -3.871 -1.233 1.00 0.00 C ATOM 59 O CYS A 5 4.391 -4.364 -0.097 1.00 0.00 O ATOM 60 CB CYS A 5 1.751 -3.915 -1.629 1.00 0.00 C ATOM 61 SG CYS A 5 1.277 -4.832 -0.097 1.00 0.00 S ATOM 0 H CYS A 5 2.722 -2.639 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 5 2.794 -2.455 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.927 -3.254 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.854 -4.639 -2.438 1.00 0.00 H new ATOM 66 N ASN A 6 5.331 -3.467 -1.933 1.00 0.00 N ATOM 67 CA ASN A 6 6.678 -3.888 -1.583 1.00 0.00 C ATOM 68 C ASN A 6 7.193 -3.126 -0.371 1.00 0.00 C ATOM 69 O ASN A 6 8.032 -3.650 0.379 1.00 0.00 O ATOM 70 CB ASN A 6 7.595 -3.846 -2.806 1.00 0.00 C ATOM 71 CG ASN A 6 8.872 -4.642 -2.636 1.00 0.00 C ATOM 72 OD1 ASN A 6 9.429 -4.723 -1.529 1.00 0.00 O ATOM 73 ND2 ASN A 6 9.266 -5.357 -3.693 1.00 0.00 N ATOM 0 H ASN A 6 5.280 -2.850 -2.743 1.00 0.00 H new ATOM 0 HA ASN A 6 6.663 -4.932 -1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.051 -4.228 -3.670 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.850 -2.809 -3.023 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.053 -6.000 -3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.780 -5.260 -4.584 1.00 0.00 H new ATOM 80 N ARG A 7 6.365 -2.179 0.080 1.00 0.00 N ATOM 81 CA ARG A 7 6.726 -1.368 1.244 1.00 0.00 C ATOM 82 C ARG A 7 5.432 -0.879 1.917 1.00 0.00 C ATOM 83 O ARG A 7 4.378 -0.874 1.265 1.00 0.00 O ATOM 84 CB ARG A 7 7.581 -0.167 0.834 1.00 0.00 C ATOM 85 CG ARG A 7 8.858 0.010 1.636 1.00 0.00 C ATOM 86 CD ARG A 7 10.063 -0.391 0.848 1.00 0.00 C ATOM 87 NE ARG A 7 10.034 0.148 -0.501 1.00 0.00 N ATOM 88 CZ ARG A 7 10.021 -0.612 -1.597 1.00 0.00 C ATOM 89 NH1 ARG A 7 9.846 -1.928 -1.527 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.127 -0.033 -2.794 1.00 0.00 N ATOM 0 H ARG A 7 5.459 -1.959 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 7 7.311 -1.975 1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.842 -0.267 -0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.981 0.738 0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.954 1.051 1.944 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.802 -0.587 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.962 -0.044 1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.122 -1.478 0.803 1.00 0.00 H new ATOM 0 HE ARG A 7 10.023 1.161 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.718 -2.378 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.840 -2.488 -2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.217 0.981 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.118 -0.604 -3.639 1.00 0.00 H new ATOM 104 N ILE A 8 5.431 -1.089 3.246 1.00 0.00 N ATOM 105 CA ILE A 8 4.218 -0.927 4.029 1.00 0.00 C ATOM 106 C ILE A 8 4.093 0.493 4.573 1.00 0.00 C ATOM 107 O ILE A 8 3.028 0.867 5.086 1.00 0.00 O ATOM 108 CB ILE A 8 4.146 -2.010 5.169 1.00 0.00 C ATOM 109 CG1 ILE A 8 3.370 -3.248 4.646 1.00 0.00 C ATOM 110 CG2 ILE A 8 5.536 -2.394 5.720 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.838 -3.054 4.552 1.00 0.00 C ATOM 0 H ILE A 8 6.252 -1.367 3.784 1.00 0.00 H new ATOM 0 HA ILE A 8 3.362 -1.086 3.373 1.00 0.00 H new ATOM 0 HB ILE A 8 3.610 -1.579 6.015 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.751 -3.509 3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.577 -4.094 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.423 -3.144 6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 8 6.147 -2.800 4.914 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.021 -1.509 6.133 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.378 -3.968 4.178 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.439 -2.825 5.540 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.616 -2.232 3.872 1.00 0.00 H new ATOM 123 N ILE A 9 5.010 1.360 4.154 1.00 0.00 N ATOM 124 CA ILE A 9 4.757 2.800 4.113 1.00 0.00 C ATOM 125 C ILE A 9 4.506 3.234 2.665 1.00 0.00 C ATOM 126 O ILE A 9 5.431 3.223 1.847 1.00 0.00 O ATOM 127 CB ILE A 9 5.966 3.581 4.747 1.00 0.00 C ATOM 128 CG1 ILE A 9 7.261 3.240 3.962 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.716 5.104 4.817 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.424 2.713 4.835 1.00 0.00 C ATOM 0 H ILE A 9 5.941 1.090 3.836 1.00 0.00 H new ATOM 0 HA ILE A 9 3.869 3.034 4.700 1.00 0.00 H new ATOM 0 HB ILE A 9 6.081 3.258 5.782 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.025 2.492 3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.596 4.133 3.434 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.581 5.595 5.263 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.556 5.493 3.811 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.834 5.300 5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.286 2.501 4.203 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.693 3.466 5.576 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.113 1.800 5.343 1.00 0.00 H new ATOM 142 N ILE A 10 3.229 3.345 2.310 1.00 0.00 N ATOM 143 CA ILE A 10 2.841 3.152 0.884 1.00 0.00 C ATOM 144 C ILE A 10 1.941 4.291 0.459 1.00 0.00 C ATOM 145 O ILE A 10 1.608 5.145 1.320 1.00 0.00 O ATOM 146 CB ILE A 10 2.288 1.721 0.699 1.00 0.00 C ATOM 147 CG1 ILE A 10 1.106 1.440 1.685 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.897 1.320 -0.736 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.747 -0.075 1.725 1.00 0.00 C ATOM 0 H ILE A 10 2.461 3.558 2.947 1.00 0.00 H new ATOM 0 HA ILE A 10 3.690 3.205 0.202 1.00 0.00 H new ATOM 0 HB ILE A 10 3.140 1.085 0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.377 1.778 2.685 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.231 2.015 1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.523 0.296 -0.739 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.120 1.991 -1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.771 1.389 -1.384 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.078 -0.235 2.419 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.452 -0.405 0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.615 -0.646 2.055 1.00 0.00 H new ATOM 161 N PRO A 11 2.028 4.687 -0.840 1.00 0.00 N ATOM 162 CA PRO A 11 1.065 5.674 -1.329 1.00 0.00 C ATOM 163 C PRO A 11 -0.327 5.039 -1.356 1.00 0.00 C ATOM 164 O PRO A 11 -0.487 3.915 -0.857 1.00 0.00 O ATOM 165 CB PRO A 11 1.777 6.114 -2.585 1.00 0.00 C ATOM 166 CG PRO A 11 2.872 5.096 -2.863 1.00 0.00 C ATOM 167 CD PRO A 11 2.699 3.951 -1.897 1.00 0.00 C ATOM 0 HA PRO A 11 0.819 6.566 -0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.081 6.169 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.201 7.110 -2.458 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.809 4.740 -3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.855 5.551 -2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.094 3.139 -2.302 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.646 3.515 -1.578 1.00 0.00 H new ATOM 175 N HIS A 12 -1.383 5.847 -1.569 1.00 0.00 N ATOM 176 CA HIS A 12 -2.605 5.687 -0.742 1.00 0.00 C ATOM 177 C HIS A 12 -3.582 4.695 -1.273 1.00 0.00 C ATOM 178 O HIS A 12 -3.987 3.754 -0.550 1.00 0.00 O ATOM 179 CB HIS A 12 -3.256 7.013 -0.325 1.00 0.00 C ATOM 180 CG HIS A 12 -4.076 7.652 -1.412 1.00 0.00 C ATOM 181 ND1 HIS A 12 -3.650 8.721 -2.159 1.00 0.00 N ATOM 182 CD2 HIS A 12 -5.422 7.581 -1.604 1.00 0.00 C ATOM 183 CE1 HIS A 12 -4.666 9.189 -2.868 1.00 0.00 C ATOM 184 NE2 HIS A 12 -5.755 8.544 -2.519 1.00 0.00 N ATOM 0 H HIS A 12 -1.423 6.586 -2.271 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.235 5.246 0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.892 6.838 0.543 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.476 7.708 -0.014 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.101 6.893 -1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.608 9.971 -3.610 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.694 8.730 -2.871 1.00 0.00 H new ATOM 193 N MET A 13 -3.921 4.768 -2.559 1.00 0.00 N ATOM 194 CA MET A 13 -4.640 3.677 -3.223 1.00 0.00 C ATOM 195 C MET A 13 -3.766 2.409 -3.189 1.00 0.00 C ATOM 196 O MET A 13 -4.195 1.369 -2.681 1.00 0.00 O ATOM 197 CB MET A 13 -5.015 4.053 -4.649 1.00 0.00 C ATOM 198 CG MET A 13 -6.503 4.125 -4.831 1.00 0.00 C ATOM 199 SD MET A 13 -7.092 5.736 -4.203 1.00 0.00 S ATOM 200 CE MET A 13 -7.261 6.629 -5.762 1.00 0.00 C ATOM 0 H MET A 13 -3.712 5.565 -3.160 1.00 0.00 H new ATOM 0 HA MET A 13 -5.572 3.484 -2.692 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.571 5.016 -4.900 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.599 3.320 -5.340 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.761 4.013 -5.884 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.989 3.310 -4.295 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.615 7.641 -5.565 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.294 6.674 -6.262 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.977 6.112 -6.401 1.00 0.00 H new ATOM 210 N CYS A 14 -2.450 2.691 -3.161 1.00 0.00 N ATOM 211 CA CYS A 14 -1.469 1.613 -3.183 1.00 0.00 C ATOM 212 C CYS A 14 -1.515 0.813 -1.886 1.00 0.00 C ATOM 213 O CYS A 14 -1.867 -0.378 -1.912 1.00 0.00 O ATOM 214 CB CYS A 14 -0.070 2.166 -3.456 1.00 0.00 C ATOM 215 SG CYS A 14 0.064 3.044 -5.038 1.00 0.00 S ATOM 0 H CYS A 14 -2.058 3.632 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.720 0.931 -3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.208 2.843 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.646 1.344 -3.444 1.00 0.00 H new ATOM 220 N TRP A 15 -1.748 1.592 -0.797 1.00 0.00 N ATOM 221 CA TRP A 15 -2.113 0.999 0.469 1.00 0.00 C ATOM 222 C TRP A 15 -3.449 0.240 0.310 1.00 0.00 C ATOM 223 O TRP A 15 -3.523 -0.937 0.599 1.00 0.00 O ATOM 224 CB TRP A 15 -2.102 1.812 1.685 1.00 0.00 C ATOM 225 CG TRP A 15 -2.129 3.333 1.644 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.029 4.107 1.978 1.00 0.00 C ATOM 227 CD2 TRP A 15 -3.265 4.097 2.130 1.00 0.00 C ATOM 228 NE1 TRP A 15 -1.434 5.387 2.287 1.00 0.00 N ATOM 229 CE2 TRP A 15 -2.787 5.364 2.528 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.631 3.837 2.169 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -3.644 6.408 2.863 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -5.488 4.895 2.417 1.00 0.00 C ATOM 233 CH2 TRP A 15 -5.008 6.162 2.743 1.00 0.00 C ATOM 0 H TRP A 15 -1.685 2.610 -0.792 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.271 0.338 0.675 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.961 1.499 2.279 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.209 1.529 2.243 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.007 3.759 1.994 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.833 6.210 2.330 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -5.012 2.839 2.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.268 7.363 3.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.554 4.735 2.356 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -5.708 6.968 2.906 1.00 0.00 H new ATOM 244 N LYS A 16 -4.490 0.998 0.003 1.00 0.00 N ATOM 245 CA LYS A 16 -5.862 0.565 0.231 1.00 0.00 C ATOM 246 C LYS A 16 -6.131 -0.796 -0.418 1.00 0.00 C ATOM 247 O LYS A 16 -6.723 -1.672 0.225 1.00 0.00 O ATOM 248 CB LYS A 16 -6.845 1.574 -0.387 1.00 0.00 C ATOM 249 CG LYS A 16 -8.034 1.938 0.490 1.00 0.00 C ATOM 250 CD LYS A 16 -8.727 3.216 0.037 1.00 0.00 C ATOM 251 CE LYS A 16 -10.191 3.216 0.179 1.00 0.00 C ATOM 252 NZ LYS A 16 -10.709 4.537 0.568 1.00 0.00 N ATOM 0 H LYS A 16 -4.410 1.927 -0.410 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.002 0.494 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.300 2.486 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.218 1.166 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.752 1.118 0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.698 2.057 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.322 4.052 0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.479 3.394 -1.009 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.646 2.912 -0.763 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.482 2.478 0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.744 4.492 0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.295 4.817 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.454 5.237 -0.158 1.00 0.00 H new ATOM 266 N LYS A 17 -5.190 -1.144 -1.357 1.00 0.00 N ATOM 267 CA LYS A 17 -5.319 -2.410 -2.036 1.00 0.00 C ATOM 268 C LYS A 17 -4.248 -3.440 -1.902 1.00 0.00 C ATOM 269 O LYS A 17 -4.573 -4.669 -1.792 1.00 0.00 O ATOM 270 CB LYS A 17 -5.707 -2.230 -3.511 1.00 0.00 C ATOM 271 CG LYS A 17 -7.140 -2.649 -3.830 1.00 0.00 C ATOM 272 CD LYS A 17 -8.048 -1.478 -4.162 1.00 0.00 C ATOM 273 CE LYS A 17 -9.002 -1.727 -5.259 1.00 0.00 C ATOM 274 NZ LYS A 17 -10.192 -0.871 -5.162 1.00 0.00 N ATOM 0 H LYS A 17 -4.387 -0.576 -1.627 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.127 -2.853 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.575 -1.183 -3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.023 -2.811 -4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.130 -3.342 -4.671 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.552 -3.189 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.608 -1.205 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.429 -0.620 -4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.508 -1.553 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.307 -2.773 -5.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.835 -1.079 -5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.679 -1.055 -4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.905 0.128 -5.203 1.00 0.00 H new ATOM 288 N CYS A 18 -3.041 -3.105 -1.483 1.00 0.00 N ATOM 289 CA CYS A 18 -2.166 -3.882 -0.596 1.00 0.00 C ATOM 290 C CYS A 18 -2.984 -4.567 0.504 1.00 0.00 C ATOM 291 O CYS A 18 -2.832 -5.727 0.818 1.00 0.00 O ATOM 292 CB CYS A 18 -1.204 -2.868 0.068 1.00 0.00 C ATOM 293 SG CYS A 18 0.142 -3.578 1.033 1.00 0.00 S ATOM 0 H CYS A 18 -2.609 -2.226 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.637 -4.650 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.774 -2.240 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.787 -2.215 0.718 1.00 0.00 H new ATOM 298 N GLY A 19 -3.871 -3.742 1.076 1.00 0.00 N ATOM 299 CA GLY A 19 -4.656 -4.176 2.223 1.00 0.00 C ATOM 300 C GLY A 19 -4.786 -3.004 3.213 1.00 0.00 C ATOM 301 O GLY A 19 -4.444 -3.106 4.383 1.00 0.00 O ATOM 0 H GLY A 19 -4.056 -2.788 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.643 -4.508 1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.177 -5.027 2.707 1.00 0.00 H new ATOM 305 N LYS A 20 -4.885 -1.833 2.591 1.00 0.00 N ATOM 306 CA LYS A 20 -4.812 -0.554 3.264 1.00 0.00 C ATOM 307 C LYS A 20 -3.766 -0.408 4.317 1.00 0.00 C ATOM 308 O LYS A 20 -3.976 -0.447 5.542 1.00 0.00 O ATOM 309 CB LYS A 20 -6.217 -0.113 3.680 1.00 0.00 C ATOM 310 CG LYS A 20 -6.708 -0.616 5.015 1.00 0.00 C ATOM 311 CD LYS A 20 -6.587 0.399 6.142 1.00 0.00 C ATOM 312 CE LYS A 20 -7.691 1.376 6.197 1.00 0.00 C ATOM 313 NZ LYS A 20 -8.607 1.111 7.314 1.00 0.00 N ATOM 0 H LYS A 20 -5.021 -1.752 1.583 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.430 0.157 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.243 0.977 3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.919 -0.439 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.752 -0.913 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.146 -1.510 5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.540 -0.133 7.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.646 0.937 6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.281 2.381 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.246 1.349 5.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.367 1.821 7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.019 0.162 7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.084 1.162 8.211 1.00 0.00 H new ATOM 327 N LYS A 21 -2.569 0.076 3.887 1.00 0.00 N ATOM 328 CA LYS A 21 -1.716 0.940 4.679 1.00 0.00 C ATOM 329 C LYS A 21 -0.918 0.110 5.700 1.00 0.00 C ATOM 330 O LYS A 21 -0.447 -1.002 5.349 1.00 0.00 O ATOM 331 CB LYS A 21 -2.482 2.062 5.366 1.00 0.00 C ATOM 332 CG LYS A 21 -1.794 3.427 5.307 1.00 0.00 C ATOM 333 CD LYS A 21 -1.952 4.223 6.589 1.00 0.00 C ATOM 334 CE LYS A 21 -0.769 5.013 6.974 1.00 0.00 C ATOM 335 NZ LYS A 21 -0.963 6.449 6.735 1.00 0.00 N ATOM 0 H LYS A 21 -2.185 -0.138 2.967 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.022 1.422 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.468 2.146 4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.638 1.792 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.733 3.285 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.205 4.000 4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.802 4.897 6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.192 3.536 7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.551 4.848 8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.097 4.666 6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.107 6.967 7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.146 6.611 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.774 6.787 7.292 1.00 0.00 H new HETATM 349 N NH2 A 22 -0.264 0.861 6.596 1.00 0.00 N TER 352 NH2 A 22