USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 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 Set 1.1: A 12 HIS :FLIP no HE2:sc= -4.79! C(o=-7.2!,f=-4.1!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -130:sc= 0.647 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 179:sc= -0.283 (180deg=-0.284) USER MOD Single : A 4 ASN : amide:sc= -5.07 K(o=-5.1,f=-22!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -134:sc= 0.0334 (180deg=-0.313) USER MOD Single : A 20 LYS NZ :NH3+ 142:sc= -0.447 (180deg=-0.683) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= 0.771 (180deg=0.503!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.378 7.413 -7.322 1.00 0.00 N ATOM 2 CA ALA A 1 6.773 7.275 -5.984 1.00 0.00 C ATOM 3 C ALA A 1 5.351 6.757 -6.106 1.00 0.00 C ATOM 4 O ALA A 1 4.373 7.434 -5.783 1.00 0.00 O ATOM 5 CB ALA A 1 6.852 8.603 -5.250 1.00 0.00 C ATOM 0 H1 ALA A 1 8.345 7.784 -7.229 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.407 6.483 -7.787 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.809 8.069 -7.894 1.00 0.00 H new ATOM 0 HA ALA A 1 7.327 6.544 -5.395 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.405 8.500 -4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.896 8.900 -5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.313 9.363 -5.815 1.00 0.00 H new ATOM 13 N LEU A 2 5.241 5.459 -6.397 1.00 0.00 N ATOM 14 CA LEU A 2 3.952 4.874 -6.768 1.00 0.00 C ATOM 15 C LEU A 2 3.937 3.411 -6.310 1.00 0.00 C ATOM 16 O LEU A 2 4.715 3.084 -5.388 1.00 0.00 O ATOM 17 CB LEU A 2 3.744 5.087 -8.268 1.00 0.00 C ATOM 18 CG LEU A 2 4.370 6.318 -8.906 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.324 6.173 -10.422 1.00 0.00 C ATOM 20 CD2 LEU A 2 3.655 7.592 -8.482 1.00 0.00 C ATOM 0 H LEU A 2 6.019 4.800 -6.383 1.00 0.00 H new ATOM 0 HA LEU A 2 3.106 5.352 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.129 4.209 -8.787 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.671 5.123 -8.455 1.00 0.00 H new ATOM 0 HG LEU A 2 5.404 6.394 -8.569 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.771 7.052 -10.885 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.880 5.284 -10.719 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.288 6.079 -10.747 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.129 8.451 -8.957 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.609 7.541 -8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.713 7.699 -7.399 1.00 0.00 H new ATOM 32 N CYS A 3 2.849 2.697 -6.596 1.00 0.00 N ATOM 33 CA CYS A 3 2.392 1.595 -5.714 1.00 0.00 C ATOM 34 C CYS A 3 3.536 0.565 -5.530 1.00 0.00 C ATOM 35 O CYS A 3 3.569 -0.422 -6.286 1.00 0.00 O ATOM 36 CB CYS A 3 1.065 1.058 -6.135 1.00 0.00 C ATOM 37 SG CYS A 3 0.443 -0.490 -5.328 1.00 0.00 S ATOM 0 H CYS A 3 2.266 2.850 -7.419 1.00 0.00 H new ATOM 0 HA CYS A 3 2.185 1.968 -4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.323 1.839 -5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.105 0.879 -7.209 1.00 0.00 H new ATOM 42 N ASN A 4 3.792 0.386 -4.207 1.00 0.00 N ATOM 43 CA ASN A 4 4.540 -0.755 -3.702 1.00 0.00 C ATOM 44 C ASN A 4 3.877 -1.359 -2.470 1.00 0.00 C ATOM 45 O ASN A 4 4.268 -1.059 -1.332 1.00 0.00 O ATOM 46 CB ASN A 4 5.982 -0.270 -3.381 1.00 0.00 C ATOM 47 CG ASN A 4 7.027 -1.289 -3.752 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.527 -2.010 -2.858 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.086 -1.639 -5.042 1.00 0.00 N ATOM 0 H ASN A 4 3.481 1.032 -3.481 1.00 0.00 H new ATOM 0 HA ASN A 4 4.565 -1.543 -4.454 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.178 0.659 -3.917 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.059 -0.046 -2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.545 -2.508 -5.314 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.672 -1.037 -5.753 1.00 0.00 H new ATOM 56 N CYS A 5 3.093 -2.421 -2.695 1.00 0.00 N ATOM 57 CA CYS A 5 2.726 -3.322 -1.592 1.00 0.00 C ATOM 58 C CYS A 5 3.959 -4.075 -1.105 1.00 0.00 C ATOM 59 O CYS A 5 3.971 -4.528 0.061 1.00 0.00 O ATOM 60 CB CYS A 5 1.474 -4.052 -1.772 1.00 0.00 C ATOM 61 SG CYS A 5 0.952 -5.241 -0.442 1.00 0.00 S ATOM 0 H CYS A 5 2.708 -2.675 -3.605 1.00 0.00 H new ATOM 0 HA CYS A 5 2.414 -2.730 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.676 -3.320 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.544 -4.608 -2.707 1.00 0.00 H new ATOM 66 N ASN A 6 5.097 -3.735 -1.704 1.00 0.00 N ATOM 67 CA ASN A 6 6.349 -4.401 -1.349 1.00 0.00 C ATOM 68 C ASN A 6 7.189 -3.522 -0.438 1.00 0.00 C ATOM 69 O ASN A 6 7.890 -4.061 0.451 1.00 0.00 O ATOM 70 CB ASN A 6 7.014 -4.889 -2.635 1.00 0.00 C ATOM 71 CG ASN A 6 7.540 -6.300 -2.561 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.655 -6.547 -2.072 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.703 -7.267 -2.951 1.00 0.00 N ATOM 0 H ASN A 6 5.180 -3.017 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 6 6.185 -5.293 -0.744 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.294 -4.824 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.837 -4.219 -2.882 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.972 -8.246 -2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.795 -7.026 -3.348 1.00 0.00 H new ATOM 80 N ARG A 7 6.849 -2.242 -0.342 1.00 0.00 N ATOM 81 CA ARG A 7 7.013 -1.467 0.896 1.00 0.00 C ATOM 82 C ARG A 7 5.667 -1.598 1.665 1.00 0.00 C ATOM 83 O ARG A 7 4.677 -2.024 1.077 1.00 0.00 O ATOM 84 CB ARG A 7 7.229 0.013 0.569 1.00 0.00 C ATOM 85 CG ARG A 7 8.415 0.414 -0.265 1.00 0.00 C ATOM 86 CD ARG A 7 9.567 -0.520 -0.272 1.00 0.00 C ATOM 87 NE ARG A 7 9.626 -1.324 -1.487 1.00 0.00 N ATOM 88 CZ ARG A 7 9.889 -2.633 -1.493 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.224 -3.281 -0.383 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.773 -3.316 -2.634 1.00 0.00 N ATOM 0 H ARG A 7 6.452 -1.707 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 7 7.866 -1.830 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.334 0.371 0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.295 0.552 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.079 0.548 -1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.765 1.385 0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.492 0.048 -0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.501 -1.179 0.593 1.00 0.00 H new ATOM 0 HE ARG A 7 9.457 -0.862 -2.380 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.285 -2.778 0.502 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.420 -4.281 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.486 -2.837 -3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.971 -4.316 -2.652 1.00 0.00 H new ATOM 104 N ILE A 8 5.626 -0.872 2.776 1.00 0.00 N ATOM 105 CA ILE A 8 4.350 -0.589 3.425 1.00 0.00 C ATOM 106 C ILE A 8 4.411 0.807 4.056 1.00 0.00 C ATOM 107 O ILE A 8 3.645 1.118 4.963 1.00 0.00 O ATOM 108 CB ILE A 8 3.938 -1.698 4.441 1.00 0.00 C ATOM 109 CG1 ILE A 8 2.412 -1.996 4.284 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.756 -3.006 4.337 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.643 -2.072 5.622 1.00 0.00 C ATOM 0 H ILE A 8 6.443 -0.475 3.239 1.00 0.00 H new ATOM 0 HA ILE A 8 3.560 -0.596 2.674 1.00 0.00 H new ATOM 0 HB ILE A 8 4.160 -1.304 5.433 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.963 -1.221 3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.290 -2.940 3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.400 -3.718 5.081 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.636 -3.432 3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.810 -2.791 4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.592 -2.282 5.426 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.063 -2.867 6.238 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.731 -1.121 6.147 1.00 0.00 H new ATOM 123 N ILE A 9 5.135 1.704 3.381 1.00 0.00 N ATOM 124 CA ILE A 9 4.818 3.140 3.481 1.00 0.00 C ATOM 125 C ILE A 9 4.095 3.575 2.201 1.00 0.00 C ATOM 126 O ILE A 9 4.734 3.947 1.214 1.00 0.00 O ATOM 127 CB ILE A 9 6.108 3.969 3.758 1.00 0.00 C ATOM 128 CG1 ILE A 9 7.230 3.542 2.768 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.874 5.499 3.719 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.011 2.277 3.192 1.00 0.00 C ATOM 0 H ILE A 9 5.923 1.476 2.775 1.00 0.00 H new ATOM 0 HA ILE A 9 4.153 3.324 4.325 1.00 0.00 H new ATOM 0 HB ILE A 9 6.422 3.748 4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.786 3.368 1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.933 4.368 2.657 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.812 6.016 3.920 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.505 5.786 2.734 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.139 5.774 4.476 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.773 2.052 2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.488 2.450 4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.323 1.435 3.274 1.00 0.00 H new ATOM 142 N ILE A 10 2.813 3.239 2.135 1.00 0.00 N ATOM 143 CA ILE A 10 2.170 2.962 0.815 1.00 0.00 C ATOM 144 C ILE A 10 1.668 4.256 0.250 1.00 0.00 C ATOM 145 O ILE A 10 1.416 5.245 0.989 1.00 0.00 O ATOM 146 CB ILE A 10 1.645 1.574 0.755 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.290 0.909 0.991 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.169 0.772 -0.514 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.441 -0.607 1.451 1.00 0.00 C ATOM 0 H ILE A 10 2.196 3.148 2.942 1.00 0.00 H new ATOM 0 HA ILE A 10 2.686 2.733 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 10 1.994 1.583 1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.259 1.465 1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.300 0.953 0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.753 -0.235 -0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.857 1.286 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.257 0.715 -0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.547 -1.040 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.966 -1.171 0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.007 -0.650 2.381 1.00 0.00 H new ATOM 161 N PRO A 11 2.039 4.549 -1.040 1.00 0.00 N ATOM 162 CA PRO A 11 1.147 5.520 -1.753 1.00 0.00 C ATOM 163 C PRO A 11 -0.250 4.888 -1.887 1.00 0.00 C ATOM 164 O PRO A 11 -0.356 3.652 -1.566 1.00 0.00 O ATOM 165 CB PRO A 11 2.111 5.732 -2.907 1.00 0.00 C ATOM 166 CG PRO A 11 2.683 4.383 -3.209 1.00 0.00 C ATOM 167 CD PRO A 11 2.554 3.564 -1.945 1.00 0.00 C ATOM 0 HA PRO A 11 0.810 6.481 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.597 6.143 -3.776 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.896 6.439 -2.637 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.147 3.911 -4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.727 4.464 -3.513 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.876 2.720 -2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.511 3.159 -1.615 1.00 0.00 H new ATOM 175 N HIS A 12 -1.266 5.679 -1.561 1.00 0.00 N ATOM 176 CA HIS A 12 -2.316 5.251 -0.519 1.00 0.00 C ATOM 177 C HIS A 12 -3.559 4.801 -1.247 1.00 0.00 C ATOM 178 O HIS A 12 -4.272 3.848 -0.794 1.00 0.00 O ATOM 179 CB HIS A 12 -2.356 6.308 0.513 1.00 0.00 C ATOM 180 CG HIS A 12 -3.690 6.806 1.020 1.00 0.00 C ATOM 181 ND1 HIS A 12 -3.854 7.711 2.052 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -4.734 7.088 0.159 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -5.160 8.126 1.983 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -5.620 7.845 0.785 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.423 6.603 -1.964 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.100 4.361 0.071 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.795 5.945 1.374 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.815 7.168 0.120 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.149 8.009 2.726 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.814 6.745 -0.862 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.715 8.602 2.778 1.00 0.00 H new ATOM 193 N MET A 13 -3.491 4.893 -2.599 1.00 0.00 N ATOM 194 CA MET A 13 -3.962 3.880 -3.527 1.00 0.00 C ATOM 195 C MET A 13 -3.476 2.492 -3.157 1.00 0.00 C ATOM 196 O MET A 13 -4.267 1.650 -2.674 1.00 0.00 O ATOM 197 CB MET A 13 -3.666 4.265 -4.970 1.00 0.00 C ATOM 198 CG MET A 13 -3.936 5.708 -5.267 1.00 0.00 C ATOM 199 SD MET A 13 -5.739 5.953 -5.452 1.00 0.00 S ATOM 200 CE MET A 13 -5.813 7.753 -5.347 1.00 0.00 C ATOM 0 H MET A 13 -3.092 5.705 -3.069 1.00 0.00 H new ATOM 0 HA MET A 13 -5.048 3.835 -3.443 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.621 4.046 -5.190 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.269 3.646 -5.635 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.552 6.336 -4.463 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.420 6.007 -6.179 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.848 8.081 -5.441 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.416 8.078 -4.385 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.220 8.189 -6.151 1.00 0.00 H new ATOM 210 N CYS A 14 -2.152 2.332 -3.045 1.00 0.00 N ATOM 211 CA CYS A 14 -1.559 1.053 -2.709 1.00 0.00 C ATOM 212 C CYS A 14 -2.071 0.564 -1.348 1.00 0.00 C ATOM 213 O CYS A 14 -1.615 -0.540 -0.904 1.00 0.00 O ATOM 214 CB CYS A 14 -0.006 1.143 -2.658 1.00 0.00 C ATOM 215 SG CYS A 14 0.859 -0.305 -3.343 1.00 0.00 S ATOM 0 H CYS A 14 -1.476 3.083 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.848 0.348 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.312 2.031 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.303 1.278 -1.622 1.00 0.00 H new ATOM 220 N TRP A 15 -2.211 1.563 -0.430 1.00 0.00 N ATOM 221 CA TRP A 15 -2.617 1.353 0.918 1.00 0.00 C ATOM 222 C TRP A 15 -3.933 0.465 0.947 1.00 0.00 C ATOM 223 O TRP A 15 -3.855 -0.732 1.109 1.00 0.00 O ATOM 224 CB TRP A 15 -3.037 2.593 1.673 1.00 0.00 C ATOM 225 CG TRP A 15 -2.073 3.588 2.179 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.725 3.698 1.918 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.361 4.614 3.156 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.137 4.476 2.911 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.127 5.177 3.541 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.546 5.177 3.625 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.043 6.275 4.395 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.455 6.165 4.587 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.240 6.805 4.854 1.00 0.00 C ATOM 0 H TRP A 15 -2.032 2.543 -0.649 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.733 0.913 1.380 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.727 3.132 1.024 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.611 2.252 2.535 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.209 3.253 1.080 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.858 4.516 3.130 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.505 4.852 3.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.091 6.694 4.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.337 6.448 5.142 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.234 7.722 5.424 1.00 0.00 H new ATOM 244 N LYS A 16 -4.930 1.102 0.305 1.00 0.00 N ATOM 245 CA LYS A 16 -6.198 0.443 0.210 1.00 0.00 C ATOM 246 C LYS A 16 -6.081 -0.869 -0.577 1.00 0.00 C ATOM 247 O LYS A 16 -6.056 -1.859 0.310 1.00 0.00 O ATOM 248 CB LYS A 16 -7.336 1.294 -0.246 1.00 0.00 C ATOM 249 CG LYS A 16 -7.596 2.568 0.571 1.00 0.00 C ATOM 250 CD LYS A 16 -7.780 3.808 -0.282 1.00 0.00 C ATOM 251 CE LYS A 16 -7.889 5.073 0.471 1.00 0.00 C ATOM 252 NZ LYS A 16 -8.004 6.238 -0.414 1.00 0.00 N ATOM 0 H LYS A 16 -4.869 2.024 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.470 0.203 1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.156 1.581 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.243 0.689 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.486 2.422 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.762 2.728 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.939 3.884 -0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.678 3.684 -0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.759 5.030 1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.014 5.190 1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.313 6.961 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.816 5.949 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.965 6.631 -0.347 1.00 0.00 H new ATOM 266 N LYS A 17 -4.840 -0.963 -1.269 1.00 0.00 N ATOM 267 CA LYS A 17 -4.853 -2.175 -2.143 1.00 0.00 C ATOM 268 C LYS A 17 -3.635 -3.108 -2.006 1.00 0.00 C ATOM 269 O LYS A 17 -3.846 -4.340 -2.297 1.00 0.00 O ATOM 270 CB LYS A 17 -4.885 -1.654 -3.556 1.00 0.00 C ATOM 271 CG LYS A 17 -6.037 -0.739 -3.897 1.00 0.00 C ATOM 272 CD LYS A 17 -5.708 0.455 -4.765 1.00 0.00 C ATOM 273 CE LYS A 17 -6.548 1.647 -4.516 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.821 2.398 -5.745 1.00 0.00 N ATOM 0 H LYS A 17 -4.020 -0.357 -1.241 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.710 -2.782 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.954 -1.120 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.909 -2.506 -4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.804 -1.327 -4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.473 -0.376 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.663 0.724 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.810 0.167 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.490 1.337 -4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.049 2.298 -3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.671 3.413 -5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.180 2.077 -6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.806 2.238 -6.038 1.00 0.00 H new ATOM 288 N CYS A 18 -2.861 -2.821 -1.006 1.00 0.00 N ATOM 289 CA CYS A 18 -2.160 -3.776 -0.141 1.00 0.00 C ATOM 290 C CYS A 18 -3.207 -4.458 0.716 1.00 0.00 C ATOM 291 O CYS A 18 -3.292 -5.693 0.766 1.00 0.00 O ATOM 292 CB CYS A 18 -1.054 -3.053 0.593 1.00 0.00 C ATOM 293 SG CYS A 18 0.291 -4.158 1.143 1.00 0.00 S ATOM 0 H CYS A 18 -2.676 -1.854 -0.738 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.648 -4.572 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.639 -2.283 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.475 -2.545 1.461 1.00 0.00 H new ATOM 298 N GLY A 19 -4.337 -3.716 0.936 1.00 0.00 N ATOM 299 CA GLY A 19 -5.517 -4.249 1.584 1.00 0.00 C ATOM 300 C GLY A 19 -5.450 -3.686 3.113 1.00 0.00 C ATOM 301 O GLY A 19 -4.971 -4.472 3.924 1.00 0.00 O ATOM 0 H GLY A 19 -4.426 -2.738 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.426 -3.919 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.520 -5.339 1.565 1.00 0.00 H new ATOM 305 N LYS A 20 -5.072 -2.346 3.119 1.00 0.00 N ATOM 306 CA LYS A 20 -3.850 -1.932 3.823 1.00 0.00 C ATOM 307 C LYS A 20 -3.555 -0.489 3.956 1.00 0.00 C ATOM 308 O LYS A 20 -4.071 0.178 4.922 1.00 0.00 O ATOM 309 CB LYS A 20 -2.707 -2.737 3.108 1.00 0.00 C ATOM 310 CG LYS A 20 -1.358 -2.610 3.664 1.00 0.00 C ATOM 311 CD LYS A 20 -0.776 -3.855 4.352 1.00 0.00 C ATOM 312 CE LYS A 20 -1.355 -4.127 5.674 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.702 -4.709 5.591 1.00 0.00 N ATOM 0 H LYS A 20 -5.586 -1.593 2.661 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.970 -2.160 4.882 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.979 -3.792 3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.674 -2.425 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.684 -2.320 2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.363 -1.793 4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.936 -4.721 3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.302 -3.730 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.702 -4.808 6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.398 -3.200 6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.816 -5.428 6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.412 -3.961 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.832 -5.151 4.659 1.00 0.00 H new ATOM 327 N LYS A 21 -2.348 -0.017 3.531 1.00 0.00 N ATOM 328 CA LYS A 21 -1.484 0.909 4.160 1.00 0.00 C ATOM 329 C LYS A 21 -0.446 0.259 5.111 1.00 0.00 C ATOM 330 O LYS A 21 -0.678 -0.011 6.285 1.00 0.00 O ATOM 331 CB LYS A 21 -2.077 2.133 4.795 1.00 0.00 C ATOM 332 CG LYS A 21 -2.379 2.196 6.283 1.00 0.00 C ATOM 333 CD LYS A 21 -2.853 3.586 6.714 1.00 0.00 C ATOM 334 CE LYS A 21 -1.775 4.516 7.081 1.00 0.00 C ATOM 335 NZ LYS A 21 -2.267 5.837 7.481 1.00 0.00 N ATOM 0 H LYS A 21 -1.957 -0.336 2.645 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.980 1.296 3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.403 2.961 4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.013 2.337 4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.144 1.460 6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.485 1.927 6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.433 4.025 5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.526 3.478 7.564 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.196 4.087 7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.097 4.628 6.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.513 6.352 7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.552 6.372 6.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.085 5.726 8.113 1.00 0.00 H new HETATM 349 N NH2 A 22 0.802 0.398 4.628 1.00 0.00 N TER 352 NH2 A 22