USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 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 Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 146:sc= 0.00361 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 160:sc= -0.146 (180deg=-0.951) USER MOD Single : X 12 ASN : amide:sc= -2.43 K(o=-2.4,f=-6.8!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ -163:sc= -0.0309 (180deg=-0.444) USER MOD Single : X 20 LYS NZ :NH3+ -108:sc= -1.92 (180deg=-4.56!) USER MOD ----------------------------------------------------------------- ATOM 42 N GLU X 4 44.866 13.355 -7.088 1.00 0.00 N ATOM 43 CA GLU X 4 45.927 12.712 -7.789 1.00 0.00 C ATOM 44 C GLU X 4 46.999 13.740 -7.900 1.00 0.00 C ATOM 45 O GLU X 4 47.506 14.054 -8.976 1.00 0.00 O ATOM 46 CB GLU X 4 45.511 12.208 -9.165 1.00 0.00 C ATOM 47 CG GLU X 4 44.247 11.354 -9.048 1.00 0.00 C ATOM 48 CD GLU X 4 43.978 10.659 -10.384 1.00 0.00 C ATOM 49 OE1 GLU X 4 43.033 11.046 -11.052 1.00 0.00 O ATOM 50 OE2 GLU X 4 44.723 9.752 -10.718 1.00 0.00 O ATOM 0 HA GLU X 4 46.255 11.820 -7.255 1.00 0.00 H new ATOM 0 HB2 GLU X 4 45.330 13.052 -9.831 1.00 0.00 H new ATOM 0 HB3 GLU X 4 46.317 11.621 -9.606 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.367 10.613 -8.258 1.00 0.00 H new ATOM 0 HG3 GLU X 4 43.397 11.978 -8.773 1.00 0.00 H new ATOM 57 N LYS X 5 47.366 14.220 -6.723 1.00 0.00 N ATOM 58 CA LYS X 5 48.424 15.184 -6.564 1.00 0.00 C ATOM 59 C LYS X 5 49.706 14.533 -7.011 1.00 0.00 C ATOM 60 O LYS X 5 50.807 14.953 -6.664 1.00 0.00 O ATOM 61 CB LYS X 5 48.534 15.525 -5.077 1.00 0.00 C ATOM 62 CG LYS X 5 49.745 16.468 -4.812 1.00 0.00 C ATOM 63 CD LYS X 5 49.425 17.476 -3.698 1.00 0.00 C ATOM 64 CE LYS X 5 50.587 18.460 -3.553 1.00 0.00 C ATOM 65 NZ LYS X 5 50.232 19.502 -2.549 1.00 0.00 N ATOM 0 H LYS X 5 46.927 13.943 -5.845 1.00 0.00 H new ATOM 0 HA LYS X 5 48.230 16.086 -7.144 1.00 0.00 H new ATOM 0 HB2 LYS X 5 47.614 16.004 -4.740 1.00 0.00 H new ATOM 0 HB3 LYS X 5 48.647 14.609 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS X 5 50.617 15.876 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS X 5 50.002 17.001 -5.727 1.00 0.00 H new ATOM 0 HD2 LYS X 5 48.506 18.014 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS X 5 49.257 16.953 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS X 5 51.488 17.932 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS X 5 50.806 18.925 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 51.022 20.172 -2.450 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 49.383 20.013 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 50.044 19.050 -1.631 1.00 0.00 H new ATOM 79 N ILE X 6 49.536 13.432 -7.717 1.00 0.00 N ATOM 80 CA ILE X 6 50.625 12.641 -8.128 1.00 0.00 C ATOM 81 C ILE X 6 51.163 12.069 -6.865 1.00 0.00 C ATOM 82 O ILE X 6 52.306 11.634 -6.813 1.00 0.00 O ATOM 83 CB ILE X 6 51.715 13.431 -8.910 1.00 0.00 C ATOM 84 CG1 ILE X 6 51.041 14.406 -9.899 1.00 0.00 C ATOM 85 CG2 ILE X 6 52.606 12.447 -9.695 1.00 0.00 C ATOM 86 CD1 ILE X 6 52.087 15.017 -10.843 1.00 0.00 C ATOM 0 H ILE X 6 48.625 13.080 -8.011 1.00 0.00 H new ATOM 0 HA ILE X 6 50.305 11.879 -8.839 1.00 0.00 H new ATOM 0 HB ILE X 6 52.326 13.992 -8.203 1.00 0.00 H new ATOM 0 HG12 ILE X 6 50.282 13.880 -10.478 1.00 0.00 H new ATOM 0 HG13 ILE X 6 50.531 15.197 -9.349 1.00 0.00 H new ATOM 0 HG21 ILE X 6 53.368 13.003 -10.241 1.00 0.00 H new ATOM 0 HG22 ILE X 6 53.087 11.758 -9.000 1.00 0.00 H new ATOM 0 HG23 ILE X 6 51.993 11.883 -10.399 1.00 0.00 H new ATOM 0 HD11 ILE X 6 51.597 15.702 -11.535 1.00 0.00 H new ATOM 0 HD12 ILE X 6 52.830 15.560 -10.260 1.00 0.00 H new ATOM 0 HD13 ILE X 6 52.577 14.223 -11.406 1.00 0.00 H new ATOM 98 N ARG X 7 50.297 12.034 -5.810 1.00 0.00 N ATOM 99 CA ARG X 7 50.727 11.472 -4.591 1.00 0.00 C ATOM 100 C ARG X 7 49.613 11.064 -3.709 1.00 0.00 C ATOM 101 O ARG X 7 49.767 10.257 -2.825 1.00 0.00 O ATOM 102 CB ARG X 7 51.388 12.400 -3.764 1.00 0.00 C ATOM 103 CG ARG X 7 52.616 13.063 -4.406 1.00 0.00 C ATOM 104 CD ARG X 7 53.376 13.852 -3.339 1.00 0.00 C ATOM 105 NE ARG X 7 54.465 14.638 -3.984 1.00 0.00 N ATOM 106 CZ ARG X 7 55.090 15.562 -3.308 1.00 0.00 C ATOM 107 NH1 ARG X 7 54.907 16.821 -3.601 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.898 15.228 -2.339 1.00 0.00 N ATOM 0 H ARG X 7 49.340 12.387 -5.821 1.00 0.00 H new ATOM 0 HA ARG X 7 51.351 10.644 -4.929 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.681 13.177 -3.474 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.700 11.895 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.265 12.306 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.306 13.726 -5.214 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.695 14.519 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.794 13.172 -2.597 1.00 0.00 H new ATOM 0 HE ARG X 7 54.722 14.454 -4.954 1.00 0.00 H new ATOM 0 HH11 ARG X 7 54.275 17.082 -4.358 1.00 0.00 H new ATOM 0 HH12 ARG X 7 55.396 17.544 -3.073 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.041 14.244 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.387 15.951 -1.810 1.00 0.00 H new ATOM 122 N LYS X 8 48.542 11.654 -3.988 1.00 0.00 N ATOM 123 CA LYS X 8 47.283 11.412 -3.358 1.00 0.00 C ATOM 124 C LYS X 8 46.734 10.432 -4.302 1.00 0.00 C ATOM 125 O LYS X 8 46.039 9.459 -3.997 1.00 0.00 O ATOM 126 CB LYS X 8 46.615 12.595 -3.564 1.00 0.00 C ATOM 127 CG LYS X 8 45.151 12.539 -3.065 1.00 0.00 C ATOM 128 CD LYS X 8 44.677 13.938 -2.625 1.00 0.00 C ATOM 129 CE LYS X 8 45.136 14.233 -1.189 1.00 0.00 C ATOM 130 NZ LYS X 8 45.058 15.699 -0.936 1.00 0.00 N ATOM 0 H LYS X 8 48.491 12.374 -4.709 1.00 0.00 H new ATOM 0 HA LYS X 8 47.265 11.105 -2.312 1.00 0.00 H new ATOM 0 HB2 LYS X 8 47.141 13.400 -3.051 1.00 0.00 H new ATOM 0 HB3 LYS X 8 46.625 12.835 -4.627 1.00 0.00 H new ATOM 0 HG2 LYS X 8 44.505 12.162 -3.858 1.00 0.00 H new ATOM 0 HG3 LYS X 8 45.071 11.842 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS X 8 45.075 14.693 -3.303 1.00 0.00 H new ATOM 0 HD3 LYS X 8 43.590 13.996 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS X 8 44.509 13.696 -0.477 1.00 0.00 H new ATOM 0 HE3 LYS X 8 46.157 13.881 -1.042 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 44.797 15.867 0.057 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 45.983 16.134 -1.129 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 44.340 16.121 -1.559 1.00 0.00 H new ATOM 144 N LYS X 9 47.464 10.622 -5.458 1.00 0.00 N ATOM 145 CA LYS X 9 47.489 9.675 -6.495 1.00 0.00 C ATOM 146 C LYS X 9 47.878 8.556 -5.656 1.00 0.00 C ATOM 147 O LYS X 9 47.710 7.381 -5.973 1.00 0.00 O ATOM 148 CB LYS X 9 48.651 9.962 -7.416 1.00 0.00 C ATOM 149 CG LYS X 9 48.749 8.864 -8.478 1.00 0.00 C ATOM 150 CD LYS X 9 49.837 9.222 -9.494 1.00 0.00 C ATOM 151 CE LYS X 9 50.122 8.011 -10.385 1.00 0.00 C ATOM 152 NZ LYS X 9 51.093 8.393 -11.448 1.00 0.00 N ATOM 0 H LYS X 9 48.029 11.452 -5.639 1.00 0.00 H new ATOM 0 HA LYS X 9 46.596 9.593 -7.114 1.00 0.00 H new ATOM 0 HB2 LYS X 9 48.518 10.933 -7.894 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.577 10.012 -6.844 1.00 0.00 H new ATOM 0 HG2 LYS X 9 48.979 7.909 -8.006 1.00 0.00 H new ATOM 0 HG3 LYS X 9 47.790 8.747 -8.984 1.00 0.00 H new ATOM 0 HD2 LYS X 9 49.517 10.067 -10.103 1.00 0.00 H new ATOM 0 HD3 LYS X 9 50.746 9.528 -8.976 1.00 0.00 H new ATOM 0 HE2 LYS X 9 50.524 7.193 -9.787 1.00 0.00 H new ATOM 0 HE3 LYS X 9 49.197 7.652 -10.835 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 51.287 7.570 -12.053 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 50.692 9.160 -12.025 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 51.979 8.716 -11.009 1.00 0.00 H new ATOM 166 N LEU X 10 48.376 9.063 -4.461 1.00 0.00 N ATOM 167 CA LEU X 10 48.772 8.114 -3.375 1.00 0.00 C ATOM 168 C LEU X 10 50.244 7.734 -3.497 1.00 0.00 C ATOM 169 O LEU X 10 50.635 6.651 -3.061 1.00 0.00 O ATOM 170 CB LEU X 10 47.903 6.811 -3.449 1.00 0.00 C ATOM 171 CG LEU X 10 47.812 6.086 -2.077 1.00 0.00 C ATOM 172 CD1 LEU X 10 46.470 6.403 -1.391 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.913 4.555 -2.275 1.00 0.00 C ATOM 0 H LEU X 10 48.501 10.053 -4.248 1.00 0.00 H new ATOM 0 HA LEU X 10 48.608 8.613 -2.420 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.900 7.065 -3.791 1.00 0.00 H new ATOM 0 HB3 LEU X 10 48.330 6.133 -4.188 1.00 0.00 H new ATOM 0 HG LEU X 10 48.635 6.436 -1.454 1.00 0.00 H new ATOM 0 HD11 LEU X 10 46.421 5.888 -0.432 1.00 0.00 H new ATOM 0 HD12 LEU X 10 46.388 7.478 -1.231 1.00 0.00 H new ATOM 0 HD13 LEU X 10 45.649 6.067 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU X 10 47.848 4.058 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.097 4.216 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU X 10 48.866 4.311 -2.745 1.00 0.00 H new ATOM 185 N LYS X 11 51.085 8.631 -4.030 1.00 0.00 N ATOM 186 CA LYS X 11 52.521 8.320 -4.100 1.00 0.00 C ATOM 187 C LYS X 11 52.944 8.069 -2.716 1.00 0.00 C ATOM 188 O LYS X 11 53.666 7.132 -2.373 1.00 0.00 O ATOM 189 CB LYS X 11 53.349 9.546 -4.483 1.00 0.00 C ATOM 190 CG LYS X 11 54.848 9.207 -4.543 1.00 0.00 C ATOM 191 CD LYS X 11 55.611 10.369 -5.187 1.00 0.00 C ATOM 192 CE LYS X 11 57.105 10.039 -5.230 1.00 0.00 C ATOM 193 NZ LYS X 11 57.300 8.693 -5.839 1.00 0.00 N ATOM 0 H LYS X 11 50.814 9.540 -4.404 1.00 0.00 H new ATOM 0 HA LYS X 11 52.662 7.507 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.019 9.923 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS X 11 53.182 10.342 -3.757 1.00 0.00 H new ATOM 0 HG2 LYS X 11 55.230 9.020 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS X 11 55.002 8.294 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS X 11 55.238 10.548 -6.196 1.00 0.00 H new ATOM 0 HD3 LYS X 11 55.446 11.285 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS X 11 57.638 10.793 -5.810 1.00 0.00 H new ATOM 0 HE3 LYS X 11 57.521 10.058 -4.223 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 58.279 8.604 -6.179 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 57.113 7.959 -5.126 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 56.645 8.575 -6.638 1.00 0.00 H new ATOM 207 N ASN X 12 52.502 9.029 -1.947 1.00 0.00 N ATOM 208 CA ASN X 12 52.859 9.042 -0.548 1.00 0.00 C ATOM 209 C ASN X 12 52.267 10.232 0.107 1.00 0.00 C ATOM 210 O ASN X 12 52.419 10.433 1.294 1.00 0.00 O ATOM 211 CB ASN X 12 54.406 9.060 -0.374 1.00 0.00 C ATOM 212 CG ASN X 12 54.919 7.763 0.266 1.00 0.00 C ATOM 213 OD1 ASN X 12 54.826 7.585 1.465 1.00 0.00 O ATOM 214 ND2 ASN X 12 55.459 6.846 -0.489 1.00 0.00 N ATOM 0 H ASN X 12 51.907 9.798 -2.254 1.00 0.00 H new ATOM 0 HA ASN X 12 52.469 8.137 -0.082 1.00 0.00 H new ATOM 0 HB2 ASN X 12 54.880 9.199 -1.346 1.00 0.00 H new ATOM 0 HB3 ASN X 12 54.693 9.910 0.245 1.00 0.00 H new ATOM 0 HD21 ASN X 12 55.803 5.980 -0.073 1.00 0.00 H new ATOM 0 HD22 ASN X 12 55.537 6.995 -1.495 1.00 0.00 H new ATOM 221 N GLU X 13 51.531 10.987 -0.649 1.00 0.00 N ATOM 222 CA GLU X 13 50.867 12.149 -0.005 1.00 0.00 C ATOM 223 C GLU X 13 49.981 11.516 1.010 1.00 0.00 C ATOM 224 O GLU X 13 49.845 11.971 2.146 1.00 0.00 O ATOM 225 CB GLU X 13 50.060 13.074 -0.925 1.00 0.00 C ATOM 226 CG GLU X 13 49.110 13.965 -0.082 1.00 0.00 C ATOM 227 CD GLU X 13 48.762 15.246 -0.844 1.00 0.00 C ATOM 228 OE1 GLU X 13 48.029 15.158 -1.814 1.00 0.00 O ATOM 229 OE2 GLU X 13 49.234 16.297 -0.441 1.00 0.00 O ATOM 0 H GLU X 13 51.362 10.861 -1.647 1.00 0.00 H new ATOM 0 HA GLU X 13 51.623 12.827 0.389 1.00 0.00 H new ATOM 0 HB2 GLU X 13 50.736 13.699 -1.509 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.482 12.481 -1.634 1.00 0.00 H new ATOM 0 HG2 GLU X 13 48.199 13.415 0.153 1.00 0.00 H new ATOM 0 HG3 GLU X 13 49.584 14.216 0.867 1.00 0.00 H new ATOM 236 N ILE X 14 49.492 10.358 0.596 1.00 0.00 N ATOM 237 CA ILE X 14 48.737 9.522 1.460 1.00 0.00 C ATOM 238 C ILE X 14 48.948 8.110 0.951 1.00 0.00 C ATOM 239 O ILE X 14 48.001 7.439 0.550 1.00 0.00 O ATOM 240 CB ILE X 14 47.226 9.870 1.524 1.00 0.00 C ATOM 241 CG1 ILE X 14 46.661 10.109 0.104 1.00 0.00 C ATOM 242 CG2 ILE X 14 47.022 11.136 2.383 1.00 0.00 C ATOM 243 CD1 ILE X 14 45.180 9.707 0.046 1.00 0.00 C ATOM 0 H ILE X 14 49.617 9.990 -0.347 1.00 0.00 H new ATOM 0 HA ILE X 14 49.081 9.657 2.486 1.00 0.00 H new ATOM 0 HB ILE X 14 46.694 9.032 1.974 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.771 11.159 -0.167 1.00 0.00 H new ATOM 0 HG13 ILE X 14 47.231 9.531 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE X 14 45.960 11.379 2.427 1.00 0.00 H new ATOM 0 HG22 ILE X 14 47.395 10.956 3.391 1.00 0.00 H new ATOM 0 HG23 ILE X 14 47.567 11.969 1.938 1.00 0.00 H new ATOM 0 HD11 ILE X 14 44.795 9.880 -0.959 1.00 0.00 H new ATOM 0 HD12 ILE X 14 45.080 8.651 0.296 1.00 0.00 H new ATOM 0 HD13 ILE X 14 44.613 10.304 0.760 1.00 0.00 H new ATOM 255 N LYS X 15 50.248 7.679 0.956 1.00 0.00 N ATOM 256 CA LYS X 15 50.660 6.341 0.471 1.00 0.00 C ATOM 257 C LYS X 15 49.631 5.341 0.644 1.00 0.00 C ATOM 258 O LYS X 15 49.431 4.351 -0.057 1.00 0.00 O ATOM 259 CB LYS X 15 51.953 5.798 1.149 1.00 0.00 C ATOM 260 CG LYS X 15 52.273 4.377 0.624 1.00 0.00 C ATOM 261 CD LYS X 15 53.755 4.039 0.838 1.00 0.00 C ATOM 262 CE LYS X 15 54.142 4.267 2.301 1.00 0.00 C ATOM 263 NZ LYS X 15 55.450 3.605 2.574 1.00 0.00 N ATOM 0 H LYS X 15 51.023 8.249 1.294 1.00 0.00 H new ATOM 0 HA LYS X 15 50.852 6.506 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS X 15 52.789 6.467 0.944 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.823 5.774 2.231 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.650 3.645 1.139 1.00 0.00 H new ATOM 0 HG3 LYS X 15 52.030 4.313 -0.437 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.943 3.001 0.562 1.00 0.00 H new ATOM 0 HD3 LYS X 15 54.374 4.658 0.189 1.00 0.00 H new ATOM 0 HE2 LYS X 15 54.212 5.335 2.509 1.00 0.00 H new ATOM 0 HE3 LYS X 15 53.373 3.864 2.960 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 55.716 3.758 3.568 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 55.368 2.585 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 56.180 4.010 1.954 1.00 0.00 H new ATOM 277 N LYS X 16 49.132 5.645 1.651 1.00 0.00 N ATOM 278 CA LYS X 16 48.108 4.905 2.322 1.00 0.00 C ATOM 279 C LYS X 16 47.570 5.811 3.352 1.00 0.00 C ATOM 280 O LYS X 16 46.720 5.458 4.164 1.00 0.00 O ATOM 281 CB LYS X 16 48.902 3.833 3.025 1.00 0.00 C ATOM 282 CG LYS X 16 48.075 3.120 4.117 1.00 0.00 C ATOM 283 CD LYS X 16 48.677 1.743 4.426 1.00 0.00 C ATOM 284 CE LYS X 16 50.075 1.914 5.024 1.00 0.00 C ATOM 285 NZ LYS X 16 50.612 0.581 5.419 1.00 0.00 N ATOM 0 H LYS X 16 49.396 6.494 2.151 1.00 0.00 H new ATOM 0 HA LYS X 16 47.309 4.521 1.688 1.00 0.00 H new ATOM 0 HB2 LYS X 16 49.246 3.100 2.295 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.790 4.277 3.475 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.055 3.727 5.022 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.043 3.007 3.786 1.00 0.00 H new ATOM 0 HD2 LYS X 16 48.036 1.203 5.123 1.00 0.00 H new ATOM 0 HD3 LYS X 16 48.731 1.146 3.515 1.00 0.00 H new ATOM 0 HE2 LYS X 16 50.738 2.385 4.298 1.00 0.00 H new ATOM 0 HE3 LYS X 16 50.033 2.573 5.891 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 51.562 0.696 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 49.983 0.149 6.126 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 50.666 -0.034 4.582 1.00 0.00 H new ATOM 299 N LYS X 17 48.310 6.898 3.366 1.00 0.00 N ATOM 300 CA LYS X 17 48.310 7.928 4.306 1.00 0.00 C ATOM 301 C LYS X 17 49.798 8.007 4.482 1.00 0.00 C ATOM 302 O LYS X 17 50.296 8.054 5.551 1.00 0.00 O ATOM 303 CB LYS X 17 47.425 7.590 5.526 1.00 0.00 C ATOM 304 CG LYS X 17 45.924 7.771 5.146 1.00 0.00 C ATOM 305 CD LYS X 17 45.037 6.921 6.068 1.00 0.00 C ATOM 306 CE LYS X 17 43.583 7.016 5.603 1.00 0.00 C ATOM 307 NZ LYS X 17 43.120 8.429 5.701 1.00 0.00 N ATOM 0 H LYS X 17 48.990 7.072 2.626 1.00 0.00 H new ATOM 0 HA LYS X 17 47.864 8.891 4.058 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.608 6.565 5.849 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.680 8.239 6.364 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.645 8.821 5.228 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.766 7.479 4.108 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.368 5.883 6.053 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.125 7.269 7.097 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.495 6.664 4.575 1.00 0.00 H new ATOM 0 HE3 LYS X 17 42.952 6.372 6.215 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 42.081 8.457 5.668 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 43.449 8.841 6.598 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 43.506 8.977 4.906 1.00 0.00 H new ATOM 321 N GLY X 18 50.610 7.973 3.394 1.00 0.00 N ATOM 322 CA GLY X 18 52.023 8.017 3.657 1.00 0.00 C ATOM 323 C GLY X 18 52.450 6.883 4.535 1.00 0.00 C ATOM 324 O GLY X 18 53.634 6.720 4.786 1.00 0.00 O ATOM 0 H GLY X 18 50.321 7.920 2.417 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.571 7.977 2.716 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.277 8.964 4.134 1.00 0.00 H new ATOM 328 N ARG X 19 51.424 6.227 5.118 1.00 0.00 N ATOM 329 CA ARG X 19 51.560 5.248 6.159 1.00 0.00 C ATOM 330 C ARG X 19 50.351 5.439 7.060 1.00 0.00 C ATOM 331 O ARG X 19 49.733 4.499 7.558 1.00 0.00 O ATOM 332 CB ARG X 19 52.697 5.719 7.033 1.00 0.00 C ATOM 333 CG ARG X 19 52.779 4.971 8.386 1.00 0.00 C ATOM 334 CD ARG X 19 52.675 3.456 8.156 1.00 0.00 C ATOM 335 NE ARG X 19 53.211 2.737 9.347 1.00 0.00 N ATOM 336 CZ ARG X 19 53.469 1.459 9.275 1.00 0.00 C ATOM 337 NH1 ARG X 19 54.628 1.051 8.835 1.00 0.00 N ATOM 338 NH2 ARG X 19 52.567 0.590 9.641 1.00 0.00 N ATOM 0 H ARG X 19 50.453 6.388 4.850 1.00 0.00 H new ATOM 0 HA ARG X 19 51.683 4.242 5.758 1.00 0.00 H new ATOM 0 HB2 ARG X 19 53.637 5.589 6.496 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.583 6.786 7.222 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.719 5.208 8.885 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.976 5.303 9.044 1.00 0.00 H new ATOM 0 HD2 ARG X 19 51.636 3.174 7.984 1.00 0.00 H new ATOM 0 HD3 ARG X 19 53.234 3.173 7.264 1.00 0.00 H new ATOM 0 HE ARG X 19 53.376 3.243 10.217 1.00 0.00 H new ATOM 0 HH11 ARG X 19 55.332 1.730 8.547 1.00 0.00 H new ATOM 0 HH12 ARG X 19 54.830 0.053 8.779 1.00 0.00 H new ATOM 0 HH21 ARG X 19 51.661 0.909 9.983 1.00 0.00 H new ATOM 0 HH22 ARG X 19 52.768 -0.408 9.585 1.00 0.00 H new ATOM 352 N LYS X 20 50.110 6.746 7.317 1.00 0.00 N ATOM 353 CA LYS X 20 49.066 7.184 8.237 1.00 0.00 C ATOM 354 C LYS X 20 49.169 8.664 8.105 1.00 0.00 C ATOM 355 O LYS X 20 49.097 9.411 9.066 1.00 0.00 O ATOM 356 CB LYS X 20 49.404 6.739 9.671 1.00 0.00 C ATOM 357 CG LYS X 20 48.193 6.964 10.584 1.00 0.00 C ATOM 358 CD LYS X 20 48.616 6.836 12.055 1.00 0.00 C ATOM 359 CE LYS X 20 49.096 5.406 12.352 1.00 0.00 C ATOM 360 NZ LYS X 20 50.505 5.247 11.893 1.00 0.00 N ATOM 0 H LYS X 20 50.635 7.510 6.891 1.00 0.00 H new ATOM 0 HA LYS X 20 48.074 6.785 8.027 1.00 0.00 H new ATOM 0 HB2 LYS X 20 49.685 5.686 9.678 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.261 7.300 10.043 1.00 0.00 H new ATOM 0 HG2 LYS X 20 47.769 7.952 10.403 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.414 6.236 10.356 1.00 0.00 H new ATOM 0 HD2 LYS X 20 49.413 7.547 12.274 1.00 0.00 H new ATOM 0 HD3 LYS X 20 47.777 7.087 12.704 1.00 0.00 H new ATOM 0 HE2 LYS X 20 49.026 5.202 13.420 1.00 0.00 H new ATOM 0 HE3 LYS X 20 48.455 4.684 11.847 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 50.528 4.647 11.044 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 50.904 6.181 11.668 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 51.068 4.803 12.647 1.00 0.00 H new ATOM 374 N ALA X 21 49.475 8.987 6.839 1.00 0.00 N ATOM 375 CA ALA X 21 49.792 10.276 6.355 1.00 0.00 C ATOM 376 C ALA X 21 51.131 10.541 6.754 1.00 0.00 C ATOM 377 O ALA X 21 51.558 11.602 6.517 1.00 0.00 O ATOM 378 CB ALA X 21 48.947 11.350 6.816 1.00 0.00 C ATOM 0 H ALA X 21 49.500 8.283 6.101 1.00 0.00 H new ATOM 0 HA ALA X 21 49.642 10.255 5.276 1.00 0.00 H new ATOM 0 HB1 ALA X 21 49.284 12.291 6.380 1.00 0.00 H new ATOM 0 HB2 ALA X 21 47.917 11.158 6.514 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.000 11.414 7.903 1.00 0.00 H new ATOM 384 N VAL X 22 51.795 9.644 7.365 1.00 0.00 N ATOM 385 CA VAL X 22 53.156 9.935 7.823 1.00 0.00 C ATOM 386 C VAL X 22 53.973 10.570 6.709 1.00 0.00 C ATOM 387 O VAL X 22 55.201 10.525 6.684 1.00 0.00 O ATOM 388 CB VAL X 22 53.902 8.739 8.517 1.00 0.00 C ATOM 389 CG1 VAL X 22 54.824 7.980 7.536 1.00 0.00 C ATOM 390 CG2 VAL X 22 54.755 9.267 9.687 1.00 0.00 C ATOM 0 H VAL X 22 51.455 8.705 7.574 1.00 0.00 H new ATOM 0 HA VAL X 22 53.045 10.660 8.630 1.00 0.00 H new ATOM 0 HB VAL X 22 53.140 8.047 8.875 1.00 0.00 H new ATOM 0 HG11 VAL X 22 55.318 7.162 8.060 1.00 0.00 H new ATOM 0 HG12 VAL X 22 54.230 7.578 6.715 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.575 8.664 7.140 1.00 0.00 H new ATOM 0 HG21 VAL X 22 55.271 8.435 10.166 1.00 0.00 H new ATOM 0 HG22 VAL X 22 55.488 9.980 9.310 1.00 0.00 H new ATOM 0 HG23 VAL X 22 54.110 9.760 10.414 1.00 0.00 H new ATOM 400 N ILE X 23 53.240 11.314 5.889 1.00 0.00 N ATOM 401 CA ILE X 23 53.805 12.146 4.864 1.00 0.00 C ATOM 402 C ILE X 23 53.106 13.444 5.053 1.00 0.00 C ATOM 403 O ILE X 23 53.279 14.466 4.390 1.00 0.00 O ATOM 404 CB ILE X 23 53.649 11.553 3.461 1.00 0.00 C ATOM 405 CG1 ILE X 23 54.631 10.357 3.299 1.00 0.00 C ATOM 406 CG2 ILE X 23 53.896 12.631 2.391 1.00 0.00 C ATOM 407 CD1 ILE X 23 56.050 10.824 2.923 1.00 0.00 C ATOM 0 H ILE X 23 52.221 11.348 5.928 1.00 0.00 H new ATOM 0 HA ILE X 23 54.887 12.251 4.948 1.00 0.00 H new ATOM 0 HB ILE X 23 52.630 11.189 3.328 1.00 0.00 H new ATOM 0 HG12 ILE X 23 54.670 9.791 4.230 1.00 0.00 H new ATOM 0 HG13 ILE X 23 54.256 9.681 2.530 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.781 12.193 1.400 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.176 13.439 2.516 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.906 13.026 2.498 1.00 0.00 H new ATOM 0 HD11 ILE X 23 56.703 9.957 2.820 1.00 0.00 H new ATOM 0 HD12 ILE X 23 56.016 11.367 1.979 1.00 0.00 H new ATOM 0 HD13 ILE X 23 56.437 11.479 3.704 1.00 0.00 H new ATOM 419 N ALA X 24 52.384 13.290 6.099 1.00 0.00 N ATOM 420 CA ALA X 24 51.577 14.316 6.748 1.00 0.00 C ATOM 421 C ALA X 24 51.337 13.787 8.163 1.00 0.00 C ATOM 422 O ALA X 24 51.621 14.473 9.141 1.00 0.00 O ATOM 423 CB ALA X 24 50.288 14.633 5.965 1.00 0.00 C ATOM 0 H ALA X 24 52.320 12.391 6.576 1.00 0.00 H new ATOM 0 HA ALA X 24 52.080 15.282 6.780 1.00 0.00 H new ATOM 0 HB1 ALA X 24 49.723 15.403 6.491 1.00 0.00 H new ATOM 0 HB2 ALA X 24 50.546 14.989 4.968 1.00 0.00 H new ATOM 0 HB3 ALA X 24 49.682 13.731 5.882 1.00 0.00 H new ATOM 429 N TRP X 25 50.902 12.518 8.254 1.00 0.00 N ATOM 430 CA TRP X 25 50.737 11.840 9.547 1.00 0.00 C ATOM 431 C TRP X 25 49.383 12.190 10.187 1.00 0.00 C ATOM 432 O TRP X 25 49.094 13.369 10.299 1.00 0.00 O ATOM 433 CB TRP X 25 51.933 12.162 10.516 1.00 0.00 C ATOM 434 CG TRP X 25 51.551 13.131 11.607 1.00 0.00 C ATOM 435 CD1 TRP X 25 52.064 14.377 11.764 1.00 0.00 C ATOM 436 CD2 TRP X 25 50.604 12.940 12.701 1.00 0.00 C ATOM 437 NE1 TRP X 25 51.481 14.969 12.872 1.00 0.00 N ATOM 438 CE2 TRP X 25 50.576 14.127 13.486 1.00 0.00 C ATOM 439 CE3 TRP X 25 49.766 11.862 13.083 1.00 0.00 C ATOM 440 CZ2 TRP X 25 49.744 14.243 14.614 1.00 0.00 C ATOM 441 CZ3 TRP X 25 48.929 11.973 14.219 1.00 0.00 C ATOM 442 CH2 TRP X 25 48.918 13.162 14.982 1.00 0.00 C ATOM 443 OXT TRP X 25 48.621 11.277 10.454 1.00 0.00 O ATOM 0 H TRP X 25 50.659 11.944 7.447 1.00 0.00 H new ATOM 0 HA TRP X 25 50.746 10.766 9.364 1.00 0.00 H new ATOM 0 HB2 TRP X 25 52.290 11.236 10.966 1.00 0.00 H new ATOM 0 HB3 TRP X 25 52.761 12.577 9.940 1.00 0.00 H new ATOM 0 HD1 TRP X 25 52.807 14.834 11.127 1.00 0.00 H new ATOM 0 HE1 TRP X 25 51.694 15.913 13.195 1.00 0.00 H new ATOM 0 HE3 TRP X 25 49.766 10.951 12.504 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 49.738 15.154 15.194 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 48.296 11.145 14.504 1.00 0.00 H new ATOM 0 HH2 TRP X 25 48.277 13.243 15.847 1.00 0.00 H new