USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 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+ 148:sc= 0.0289 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.227 F(o=-1.1,f=-0.23) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.389 F(o=-1.8,f=-0.39) 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+ 152:sc= 0 (180deg=-0.031) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.987 5.680 -11.336 1.00 0.00 N ATOM 2 CA ALA A 1 6.697 4.975 -10.075 1.00 0.00 C ATOM 3 C ALA A 1 5.344 4.287 -10.169 1.00 0.00 C ATOM 4 O ALA A 1 4.410 4.791 -10.789 1.00 0.00 O ATOM 5 CB ALA A 1 6.748 5.960 -8.915 1.00 0.00 C ATOM 0 H1 ALA A 1 7.552 6.530 -11.137 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.519 5.051 -11.971 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.094 5.957 -11.792 1.00 0.00 H new ATOM 0 HA ALA A 1 7.450 4.207 -9.897 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.533 5.436 -7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.741 6.406 -8.860 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.006 6.744 -9.070 1.00 0.00 H new ATOM 13 N LEU A 2 5.304 3.040 -9.697 1.00 0.00 N ATOM 14 CA LEU A 2 4.054 2.294 -9.645 1.00 0.00 C ATOM 15 C LEU A 2 3.875 1.660 -8.263 1.00 0.00 C ATOM 16 O LEU A 2 4.695 1.877 -7.367 1.00 0.00 O ATOM 17 CB LEU A 2 4.038 1.288 -10.800 1.00 0.00 C ATOM 18 CG LEU A 2 5.363 0.751 -11.302 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.031 1.814 -12.168 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.281 0.356 -10.155 1.00 0.00 C ATOM 0 H LEU A 2 6.117 2.532 -9.349 1.00 0.00 H new ATOM 0 HA LEU A 2 3.195 2.951 -9.778 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.430 0.438 -10.492 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.528 1.756 -11.642 1.00 0.00 H new ATOM 0 HG LEU A 2 5.174 -0.148 -11.889 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.986 1.437 -12.535 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.386 2.052 -13.014 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.199 2.713 -11.575 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.221 -0.024 -10.555 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.479 1.227 -9.531 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.802 -0.419 -9.556 1.00 0.00 H new ATOM 32 N CYS A 3 2.672 1.147 -8.020 1.00 0.00 N ATOM 33 CA CYS A 3 2.183 0.948 -6.655 1.00 0.00 C ATOM 34 C CYS A 3 2.983 -0.153 -5.963 1.00 0.00 C ATOM 35 O CYS A 3 2.933 -1.315 -6.378 1.00 0.00 O ATOM 36 CB CYS A 3 0.690 0.627 -6.661 1.00 0.00 C ATOM 37 SG CYS A 3 -0.396 2.049 -6.413 1.00 0.00 S ATOM 0 H CYS A 3 2.017 0.861 -8.748 1.00 0.00 H new ATOM 0 HA CYS A 3 2.322 1.872 -6.094 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.438 0.158 -7.612 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.488 -0.106 -5.880 1.00 0.00 H new ATOM 42 N ASN A 4 3.279 0.119 -4.676 1.00 0.00 N ATOM 43 CA ASN A 4 4.085 -0.827 -3.907 1.00 0.00 C ATOM 44 C ASN A 4 3.404 -1.127 -2.560 1.00 0.00 C ATOM 45 O ASN A 4 3.947 -0.696 -1.515 1.00 0.00 O ATOM 46 CB ASN A 4 5.527 -0.346 -3.781 1.00 0.00 C ATOM 47 CG ASN A 4 6.505 -1.119 -4.637 1.00 0.00 C ATOM 48 OD1 ASN A 4 6.072 -1.507 -5.838 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 7.658 -1.353 -4.237 1.00 0.00 N flip ATOM 0 H ASN A 4 2.982 0.954 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 4 4.145 -1.776 -4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.574 0.708 -4.054 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.835 -0.419 -2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.950 -1.039 -3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.312 -1.859 -4.834 1.00 0.00 H new ATOM 56 N CYS A 5 2.701 -2.268 -2.531 1.00 0.00 N ATOM 57 CA CYS A 5 2.571 -3.078 -1.313 1.00 0.00 C ATOM 58 C CYS A 5 3.943 -3.574 -0.869 1.00 0.00 C ATOM 59 O CYS A 5 4.161 -3.811 0.328 1.00 0.00 O ATOM 60 CB CYS A 5 1.535 -4.155 -1.433 1.00 0.00 C ATOM 61 SG CYS A 5 1.084 -4.930 0.176 1.00 0.00 S ATOM 0 H CYS A 5 2.212 -2.651 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 5 2.187 -2.443 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.638 -3.735 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.903 -4.928 -2.108 1.00 0.00 H new ATOM 66 N ASN A 6 4.945 -3.283 -1.706 1.00 0.00 N ATOM 67 CA ASN A 6 6.281 -3.810 -1.457 1.00 0.00 C ATOM 68 C ASN A 6 7.149 -2.810 -0.726 1.00 0.00 C ATOM 69 O ASN A 6 8.195 -3.171 -0.166 1.00 0.00 O ATOM 70 CB ASN A 6 6.875 -4.369 -2.754 1.00 0.00 C ATOM 71 CG ASN A 6 6.833 -5.887 -2.812 1.00 0.00 C ATOM 72 OD1 ASN A 6 7.861 -6.553 -2.606 1.00 0.00 O ATOM 73 ND2 ASN A 6 5.615 -6.435 -2.826 1.00 0.00 N ATOM 0 H ASN A 6 4.857 -2.701 -2.539 1.00 0.00 H new ATOM 0 HA ASN A 6 6.223 -4.655 -0.771 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.328 -3.962 -3.604 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.908 -4.034 -2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.504 -7.436 -2.664 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.796 -5.853 -2.999 1.00 0.00 H new ATOM 80 N ARG A 7 6.663 -1.583 -0.584 1.00 0.00 N ATOM 81 CA ARG A 7 7.146 -0.695 0.485 1.00 0.00 C ATOM 82 C ARG A 7 5.963 -0.404 1.429 1.00 0.00 C ATOM 83 O ARG A 7 4.817 -0.357 0.954 1.00 0.00 O ATOM 84 CB ARG A 7 7.696 0.605 -0.089 1.00 0.00 C ATOM 85 CG ARG A 7 9.211 0.649 -0.236 1.00 0.00 C ATOM 86 CD ARG A 7 9.668 0.039 -1.515 1.00 0.00 C ATOM 87 NE ARG A 7 9.637 -1.418 -1.486 1.00 0.00 N ATOM 88 CZ ARG A 7 10.696 -2.164 -1.161 1.00 0.00 C ATOM 89 NH1 ARG A 7 11.843 -1.620 -0.767 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.598 -3.493 -1.234 1.00 0.00 N ATOM 0 H ARG A 7 5.944 -1.177 -1.183 1.00 0.00 H new ATOM 0 HA ARG A 7 7.958 -1.179 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.245 0.773 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.383 1.429 0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.550 1.684 -0.187 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.671 0.123 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.037 0.396 -2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.683 0.373 -1.730 1.00 0.00 H new ATOM 0 HE ARG A 7 8.765 -1.890 -1.725 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.932 -0.606 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.634 -2.217 -0.525 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.724 -3.924 -1.534 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.397 -4.078 -0.989 1.00 0.00 H new ATOM 104 N ILE A 8 6.175 -0.828 2.685 1.00 0.00 N ATOM 105 CA ILE A 8 5.089 -1.149 3.596 1.00 0.00 C ATOM 106 C ILE A 8 4.575 0.111 4.285 1.00 0.00 C ATOM 107 O ILE A 8 3.457 0.154 4.793 1.00 0.00 O ATOM 108 CB ILE A 8 5.530 -2.245 4.636 1.00 0.00 C ATOM 109 CG1 ILE A 8 6.835 -1.789 5.338 1.00 0.00 C ATOM 110 CG2 ILE A 8 4.413 -2.580 5.651 1.00 0.00 C ATOM 111 CD1 ILE A 8 7.959 -2.853 5.349 1.00 0.00 C ATOM 0 H ILE A 8 7.104 -0.954 3.087 1.00 0.00 H new ATOM 0 HA ILE A 8 4.266 -1.567 3.017 1.00 0.00 H new ATOM 0 HB ILE A 8 5.723 -3.173 4.098 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.205 -0.892 4.843 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.603 -1.513 6.366 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.769 -3.341 6.346 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.143 -1.681 6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.538 -2.955 5.119 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.835 -2.452 5.859 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.611 -3.744 5.872 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.223 -3.113 4.324 1.00 0.00 H new ATOM 123 N ILE A 9 5.385 1.168 4.249 1.00 0.00 N ATOM 124 CA ILE A 9 4.838 2.527 4.368 1.00 0.00 C ATOM 125 C ILE A 9 4.485 3.032 2.957 1.00 0.00 C ATOM 126 O ILE A 9 5.351 2.973 2.071 1.00 0.00 O ATOM 127 CB ILE A 9 5.865 3.461 5.088 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.101 2.947 6.535 1.00 0.00 C ATOM 129 CG2 ILE A 9 7.191 3.623 4.311 1.00 0.00 C ATOM 130 CD1 ILE A 9 6.811 1.575 6.621 1.00 0.00 C ATOM 0 H ILE A 9 6.398 1.118 4.141 1.00 0.00 H new ATOM 0 HA ILE A 9 3.933 2.526 4.976 1.00 0.00 H new ATOM 0 HB ILE A 9 5.436 4.462 5.127 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.695 3.684 7.076 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.139 2.877 7.043 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.859 4.283 4.865 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.663 2.648 4.189 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.988 4.053 3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.935 1.294 7.667 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.210 0.822 6.112 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.789 1.641 6.145 1.00 0.00 H new ATOM 142 N ILE A 10 3.184 3.070 2.671 1.00 0.00 N ATOM 143 CA ILE A 10 2.704 2.791 1.292 1.00 0.00 C ATOM 144 C ILE A 10 1.875 3.963 0.802 1.00 0.00 C ATOM 145 O ILE A 10 1.568 4.855 1.628 1.00 0.00 O ATOM 146 CB ILE A 10 2.022 1.403 1.218 1.00 0.00 C ATOM 147 CG1 ILE A 10 1.310 1.020 2.551 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.094 1.186 0.002 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.717 -0.410 2.532 1.00 0.00 C ATOM 0 H ILE A 10 2.450 3.284 3.346 1.00 0.00 H new ATOM 0 HA ILE A 10 3.537 2.711 0.594 1.00 0.00 H new ATOM 0 HB ILE A 10 2.853 0.715 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.022 1.101 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.512 1.736 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.667 0.184 0.044 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.292 1.923 0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.668 1.297 -0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.235 -0.617 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.018 -0.489 1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.515 -1.133 2.364 1.00 0.00 H new ATOM 161 N PRO A 11 2.018 4.297 -0.509 1.00 0.00 N ATOM 162 CA PRO A 11 1.178 5.373 -1.042 1.00 0.00 C ATOM 163 C PRO A 11 -0.263 4.879 -1.149 1.00 0.00 C ATOM 164 O PRO A 11 -0.602 3.867 -0.526 1.00 0.00 O ATOM 165 CB PRO A 11 2.001 5.727 -2.262 1.00 0.00 C ATOM 166 CG PRO A 11 2.873 4.524 -2.566 1.00 0.00 C ATOM 167 CD PRO A 11 2.610 3.455 -1.526 1.00 0.00 C ATOM 0 HA PRO A 11 0.986 6.284 -0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.356 5.961 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.612 6.610 -2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.655 4.142 -3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.925 4.809 -2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.934 2.677 -1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.520 2.958 -1.189 1.00 0.00 H new ATOM 175 N HIS A 12 -1.174 5.729 -1.644 1.00 0.00 N ATOM 176 CA HIS A 12 -2.536 5.779 -1.022 1.00 0.00 C ATOM 177 C HIS A 12 -3.413 4.677 -1.509 1.00 0.00 C ATOM 178 O HIS A 12 -3.503 3.605 -0.859 1.00 0.00 O ATOM 179 CB HIS A 12 -3.111 7.177 -0.946 1.00 0.00 C ATOM 180 CG HIS A 12 -4.497 7.432 -1.431 1.00 0.00 C ATOM 181 ND1 HIS A 12 -5.637 6.723 -1.221 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -4.861 8.499 -2.218 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -6.663 7.410 -1.814 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -6.172 8.478 -2.401 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.023 6.364 -2.428 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.445 5.548 0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.068 7.491 0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.444 7.834 -1.504 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -5.715 5.841 -0.715 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.185 9.237 -2.623 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.704 7.121 -1.801 1.00 0.00 H new ATOM 193 N MET A 13 -3.844 4.733 -2.773 1.00 0.00 N ATOM 194 CA MET A 13 -4.525 3.616 -3.415 1.00 0.00 C ATOM 195 C MET A 13 -3.636 2.357 -3.362 1.00 0.00 C ATOM 196 O MET A 13 -4.115 1.277 -2.978 1.00 0.00 O ATOM 197 CB MET A 13 -4.922 3.945 -4.848 1.00 0.00 C ATOM 198 CG MET A 13 -6.061 4.930 -4.891 1.00 0.00 C ATOM 199 SD MET A 13 -6.567 5.097 -6.643 1.00 0.00 S ATOM 200 CE MET A 13 -7.459 6.661 -6.555 1.00 0.00 C ATOM 0 H MET A 13 -3.729 5.550 -3.372 1.00 0.00 H new ATOM 0 HA MET A 13 -5.446 3.420 -2.867 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.064 4.356 -5.380 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.210 3.030 -5.366 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.895 4.581 -4.281 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.752 5.894 -4.486 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.840 6.919 -7.543 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.292 6.566 -5.858 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.785 7.445 -6.210 1.00 0.00 H new ATOM 210 N CYS A 14 -2.347 2.639 -3.100 1.00 0.00 N ATOM 211 CA CYS A 14 -1.348 1.583 -3.112 1.00 0.00 C ATOM 212 C CYS A 14 -1.419 0.737 -1.849 1.00 0.00 C ATOM 213 O CYS A 14 -1.715 -0.465 -1.928 1.00 0.00 O ATOM 214 CB CYS A 14 0.050 2.180 -3.306 1.00 0.00 C ATOM 215 SG CYS A 14 0.243 3.137 -4.827 1.00 0.00 S ATOM 0 H CYS A 14 -1.989 3.569 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.559 0.922 -3.952 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.280 2.821 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.781 1.372 -3.303 1.00 0.00 H new ATOM 220 N TRP A 15 -1.635 1.443 -0.724 1.00 0.00 N ATOM 221 CA TRP A 15 -2.029 0.798 0.510 1.00 0.00 C ATOM 222 C TRP A 15 -3.387 0.098 0.301 1.00 0.00 C ATOM 223 O TRP A 15 -3.558 -1.064 0.606 1.00 0.00 O ATOM 224 CB TRP A 15 -2.066 1.644 1.730 1.00 0.00 C ATOM 225 CG TRP A 15 -2.265 3.152 1.607 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.359 4.054 2.158 1.00 0.00 C ATOM 227 CD2 TRP A 15 -3.568 3.761 1.925 1.00 0.00 C ATOM 228 NE1 TRP A 15 -1.954 5.292 2.247 1.00 0.00 N ATOM 229 CE2 TRP A 15 -3.317 5.124 2.199 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.859 3.361 1.580 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -4.317 6.090 2.141 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -5.866 4.305 1.609 1.00 0.00 C ATOM 233 CH2 TRP A 15 -5.607 5.641 1.902 1.00 0.00 C ATOM 0 H TRP A 15 -1.540 2.456 -0.659 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.229 0.089 0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.865 1.262 2.365 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.130 1.483 2.265 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.351 3.820 2.466 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.466 6.183 2.334 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -5.065 2.339 1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -4.099 7.139 2.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.880 3.999 1.399 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.427 6.342 1.944 1.00 0.00 H new ATOM 244 N LYS A 16 -4.355 0.893 -0.160 1.00 0.00 N ATOM 245 CA LYS A 16 -5.757 0.533 -0.031 1.00 0.00 C ATOM 246 C LYS A 16 -6.030 -0.833 -0.685 1.00 0.00 C ATOM 247 O LYS A 16 -6.629 -1.699 -0.027 1.00 0.00 O ATOM 248 CB LYS A 16 -6.679 1.560 -0.699 1.00 0.00 C ATOM 249 CG LYS A 16 -8.168 1.264 -0.513 1.00 0.00 C ATOM 250 CD LYS A 16 -9.043 2.499 -0.599 1.00 0.00 C ATOM 251 CE LYS A 16 -10.049 2.472 -1.676 1.00 0.00 C ATOM 252 NZ LYS A 16 -10.515 3.819 -2.030 1.00 0.00 N ATOM 0 H LYS A 16 -4.188 1.786 -0.624 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.967 0.499 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.461 2.548 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.455 1.596 -1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.486 0.549 -1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.318 0.788 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.555 2.631 0.354 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.404 3.370 -0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.623 1.993 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.899 1.865 -1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.221 3.753 -2.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.945 4.268 -1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.709 4.391 -2.354 1.00 0.00 H new ATOM 266 N LYS A 17 -5.009 -1.212 -1.534 1.00 0.00 N ATOM 267 CA LYS A 17 -5.094 -2.501 -2.178 1.00 0.00 C ATOM 268 C LYS A 17 -3.997 -3.498 -1.973 1.00 0.00 C ATOM 269 O LYS A 17 -4.291 -4.739 -1.909 1.00 0.00 O ATOM 270 CB LYS A 17 -5.428 -2.360 -3.671 1.00 0.00 C ATOM 271 CG LYS A 17 -6.842 -2.805 -4.034 1.00 0.00 C ATOM 272 CD LYS A 17 -7.450 -2.025 -5.183 1.00 0.00 C ATOM 273 CE LYS A 17 -7.939 -0.679 -4.834 1.00 0.00 C ATOM 274 NZ LYS A 17 -9.130 -0.303 -5.609 1.00 0.00 N ATOM 0 H LYS A 17 -4.183 -0.656 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.914 -2.956 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.299 -1.318 -3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.714 -2.946 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.825 -3.863 -4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.482 -2.702 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.705 -1.931 -5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.279 -2.601 -5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.174 -0.644 -3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.148 0.050 -5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.439 0.650 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.901 -0.310 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.895 -0.983 -5.422 1.00 0.00 H new ATOM 288 N CYS A 18 -2.874 -3.118 -1.377 1.00 0.00 N ATOM 289 CA CYS A 18 -2.072 -3.886 -0.429 1.00 0.00 C ATOM 290 C CYS A 18 -3.013 -4.604 0.574 1.00 0.00 C ATOM 291 O CYS A 18 -2.703 -5.660 1.092 1.00 0.00 O ATOM 292 CB CYS A 18 -1.291 -2.853 0.459 1.00 0.00 C ATOM 293 SG CYS A 18 0.123 -3.569 1.312 1.00 0.00 S ATOM 0 H CYS A 18 -2.469 -2.199 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.435 -4.583 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.949 -2.031 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.974 -2.429 1.195 1.00 0.00 H new ATOM 298 N GLY A 19 -3.893 -3.744 1.114 1.00 0.00 N ATOM 299 CA GLY A 19 -4.722 -4.131 2.242 1.00 0.00 C ATOM 300 C GLY A 19 -4.916 -2.933 3.181 1.00 0.00 C ATOM 301 O GLY A 19 -4.655 -2.997 4.376 1.00 0.00 O ATOM 0 H GLY A 19 -4.040 -2.790 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.689 -4.488 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.256 -4.956 2.781 1.00 0.00 H new ATOM 305 N LYS A 20 -5.097 -1.785 2.552 1.00 0.00 N ATOM 306 CA LYS A 20 -5.081 -0.487 3.169 1.00 0.00 C ATOM 307 C LYS A 20 -4.162 -0.263 4.324 1.00 0.00 C ATOM 308 O LYS A 20 -4.531 -0.078 5.496 1.00 0.00 O ATOM 309 CB LYS A 20 -6.492 0.064 3.333 1.00 0.00 C ATOM 310 CG LYS A 20 -7.189 -0.131 4.648 1.00 0.00 C ATOM 311 CD LYS A 20 -7.122 1.076 5.574 1.00 0.00 C ATOM 312 CE LYS A 20 -8.064 2.162 5.241 1.00 0.00 C ATOM 313 NZ LYS A 20 -7.369 3.341 4.701 1.00 0.00 N ATOM 0 H LYS A 20 -5.267 -1.740 1.547 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.565 0.141 2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.455 1.135 3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.115 -0.383 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.235 -0.373 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.749 -0.990 5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.316 0.745 6.594 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.108 1.475 5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.790 1.803 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.622 2.446 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.008 3.859 4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.081 3.963 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.527 3.036 4.173 1.00 0.00 H new ATOM 327 N LYS A 21 -2.859 -0.002 4.048 1.00 0.00 N ATOM 328 CA LYS A 21 -2.093 1.048 4.721 1.00 0.00 C ATOM 329 C LYS A 21 -1.510 0.547 6.037 1.00 0.00 C ATOM 330 O LYS A 21 -1.159 -0.647 6.167 1.00 0.00 O ATOM 331 CB LYS A 21 -2.835 2.355 4.859 1.00 0.00 C ATOM 332 CG LYS A 21 -3.732 2.538 6.078 1.00 0.00 C ATOM 333 CD LYS A 21 -3.326 3.727 6.934 1.00 0.00 C ATOM 334 CE LYS A 21 -4.192 4.911 6.793 1.00 0.00 C ATOM 335 NZ LYS A 21 -3.473 6.159 7.082 1.00 0.00 N ATOM 0 H LYS A 21 -2.322 -0.519 3.352 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.256 1.287 4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.099 3.159 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.449 2.487 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.763 2.668 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.703 1.633 6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.321 3.420 7.980 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.304 4.009 6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.591 4.949 5.779 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.044 4.819 7.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.120 6.966 6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.114 6.135 8.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.676 6.261 6.422 1.00 0.00 H new HETATM 349 N NH2 A 22 -0.950 1.504 6.789 1.00 0.00 N TER 352 NH2 A 22