USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 247 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 155:sc= -0.108 (180deg=-0.776) USER MOD Single : X 9 LYS NZ :NH3+ -154:sc= -0.124 (180deg=-0.832) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -12.8! C(o=-13!,f=-19!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 164:sc= -0.156 (180deg=-0.812) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 46.676 5.266 11.437 1.00 0.00 N ATOM 14 CA GLY X 2 47.557 6.262 10.856 1.00 0.00 C ATOM 15 C GLY X 2 48.029 5.861 9.473 1.00 0.00 C ATOM 16 O GLY X 2 48.157 6.701 8.583 1.00 0.00 O ATOM 0 HA2 GLY X 2 47.037 7.218 10.799 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.420 6.407 11.506 1.00 0.00 H new ATOM 20 N LYS X 3 48.286 4.570 9.293 1.00 0.00 N ATOM 21 CA LYS X 3 48.743 4.068 8.002 1.00 0.00 C ATOM 22 C LYS X 3 47.680 4.308 6.936 1.00 0.00 C ATOM 23 O LYS X 3 47.780 5.249 6.148 1.00 0.00 O ATOM 24 CB LYS X 3 49.048 2.571 8.100 1.00 0.00 C ATOM 25 CG LYS X 3 50.182 2.337 9.108 1.00 0.00 C ATOM 26 CD LYS X 3 50.732 0.913 8.954 1.00 0.00 C ATOM 27 CE LYS X 3 49.602 -0.109 9.119 1.00 0.00 C ATOM 28 NZ LYS X 3 50.188 -1.453 9.383 1.00 0.00 N ATOM 0 H LYS X 3 48.187 3.858 10.017 1.00 0.00 H new ATOM 0 HA LYS X 3 49.652 4.601 7.722 1.00 0.00 H new ATOM 0 HB2 LYS X 3 48.155 2.028 8.410 1.00 0.00 H new ATOM 0 HB3 LYS X 3 49.333 2.184 7.122 1.00 0.00 H new ATOM 0 HG2 LYS X 3 50.979 3.063 8.947 1.00 0.00 H new ATOM 0 HG3 LYS X 3 49.814 2.486 10.123 1.00 0.00 H new ATOM 0 HD2 LYS X 3 51.196 0.798 7.975 1.00 0.00 H new ATOM 0 HD3 LYS X 3 51.508 0.732 9.698 1.00 0.00 H new ATOM 0 HE2 LYS X 3 48.949 0.183 9.941 1.00 0.00 H new ATOM 0 HE3 LYS X 3 48.988 -0.138 8.219 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 49.423 -2.149 9.495 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 50.794 -1.730 8.585 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 50.756 -1.419 10.253 1.00 0.00 H new ATOM 42 N GLU X 4 46.659 3.455 6.919 1.00 0.00 N ATOM 43 CA GLU X 4 45.577 3.588 5.947 1.00 0.00 C ATOM 44 C GLU X 4 44.606 4.683 6.381 1.00 0.00 C ATOM 45 O GLU X 4 43.410 4.439 6.538 1.00 0.00 O ATOM 46 CB GLU X 4 44.824 2.262 5.814 1.00 0.00 C ATOM 47 CG GLU X 4 45.737 1.212 5.177 1.00 0.00 C ATOM 48 CD GLU X 4 46.870 0.864 6.143 1.00 0.00 C ATOM 49 OE1 GLU X 4 48.007 0.827 5.703 1.00 0.00 O ATOM 50 OE2 GLU X 4 46.581 0.640 7.307 1.00 0.00 O ATOM 0 H GLU X 4 46.558 2.670 7.562 1.00 0.00 H new ATOM 0 HA GLU X 4 46.010 3.856 4.983 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.491 1.922 6.795 1.00 0.00 H new ATOM 0 HB3 GLU X 4 43.931 2.399 5.204 1.00 0.00 H new ATOM 0 HG2 GLU X 4 45.165 0.317 4.934 1.00 0.00 H new ATOM 0 HG3 GLU X 4 46.147 1.592 4.241 1.00 0.00 H new ATOM 57 N LYS X 5 45.132 5.889 6.573 1.00 0.00 N ATOM 58 CA LYS X 5 44.308 7.021 6.989 1.00 0.00 C ATOM 59 C LYS X 5 45.024 8.333 6.693 1.00 0.00 C ATOM 60 O LYS X 5 44.421 9.282 6.190 1.00 0.00 O ATOM 61 CB LYS X 5 44.007 6.927 8.487 1.00 0.00 C ATOM 62 CG LYS X 5 43.005 8.016 8.876 1.00 0.00 C ATOM 63 CD LYS X 5 42.635 7.868 10.353 1.00 0.00 C ATOM 64 CE LYS X 5 41.761 9.048 10.782 1.00 0.00 C ATOM 65 NZ LYS X 5 41.199 8.783 12.137 1.00 0.00 N ATOM 0 H LYS X 5 46.120 6.108 6.448 1.00 0.00 H new ATOM 0 HA LYS X 5 43.372 6.993 6.431 1.00 0.00 H new ATOM 0 HB2 LYS X 5 43.602 5.944 8.726 1.00 0.00 H new ATOM 0 HB3 LYS X 5 44.926 7.042 9.061 1.00 0.00 H new ATOM 0 HG2 LYS X 5 43.435 9.001 8.695 1.00 0.00 H new ATOM 0 HG3 LYS X 5 42.111 7.940 8.257 1.00 0.00 H new ATOM 0 HD2 LYS X 5 42.102 6.930 10.513 1.00 0.00 H new ATOM 0 HD3 LYS X 5 43.538 7.830 10.963 1.00 0.00 H new ATOM 0 HE2 LYS X 5 42.350 9.965 10.794 1.00 0.00 H new ATOM 0 HE3 LYS X 5 40.954 9.196 10.064 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.605 9.585 12.429 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 40.624 7.917 12.111 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.976 8.662 12.818 1.00 0.00 H new ATOM 79 N ILE X 6 46.314 8.381 7.010 1.00 0.00 N ATOM 80 CA ILE X 6 47.103 9.584 6.776 1.00 0.00 C ATOM 81 C ILE X 6 48.595 9.271 6.916 1.00 0.00 C ATOM 82 O ILE X 6 49.174 9.426 7.988 1.00 0.00 O ATOM 83 CB ILE X 6 46.689 10.704 7.769 1.00 0.00 C ATOM 84 CG1 ILE X 6 47.540 11.961 7.529 1.00 0.00 C ATOM 85 CG2 ILE X 6 46.844 10.228 9.234 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.045 13.089 8.438 1.00 0.00 C ATOM 0 H ILE X 6 46.832 7.607 7.426 1.00 0.00 H new ATOM 0 HA ILE X 6 46.913 9.935 5.762 1.00 0.00 H new ATOM 0 HB ILE X 6 45.640 10.944 7.597 1.00 0.00 H new ATOM 0 HG12 ILE X 6 48.589 11.748 7.733 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.474 12.265 6.484 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.548 11.030 9.910 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.209 9.358 9.403 1.00 0.00 H new ATOM 0 HG23 ILE X 6 47.884 9.961 9.422 1.00 0.00 H new ATOM 0 HD11 ILE X 6 47.647 13.982 8.270 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.001 13.307 8.212 1.00 0.00 H new ATOM 0 HD13 ILE X 6 47.134 12.782 9.480 1.00 0.00 H new ATOM 98 N ARG X 7 49.210 8.832 5.814 1.00 0.00 N ATOM 99 CA ARG X 7 50.635 8.493 5.805 1.00 0.00 C ATOM 100 C ARG X 7 50.964 8.094 4.388 1.00 0.00 C ATOM 101 O ARG X 7 52.105 8.139 3.940 1.00 0.00 O ATOM 102 CB ARG X 7 50.932 7.319 6.761 1.00 0.00 C ATOM 103 CG ARG X 7 52.457 7.146 6.951 1.00 0.00 C ATOM 104 CD ARG X 7 52.971 8.075 8.061 1.00 0.00 C ATOM 105 NE ARG X 7 54.425 7.823 8.282 1.00 0.00 N ATOM 106 CZ ARG X 7 55.151 8.698 8.923 1.00 0.00 C ATOM 107 NH1 ARG X 7 55.799 8.346 9.999 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.229 9.925 8.486 1.00 0.00 N ATOM 0 H ARG X 7 48.743 8.703 4.917 1.00 0.00 H new ATOM 0 HA ARG X 7 51.235 9.340 6.139 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.458 7.499 7.726 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.503 6.400 6.362 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.683 6.110 7.203 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.973 7.366 6.017 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.809 9.116 7.783 1.00 0.00 H new ATOM 0 HD3 ARG X 7 52.416 7.901 8.983 1.00 0.00 H new ATOM 0 HE ARG X 7 54.852 6.966 7.932 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.739 7.387 10.340 1.00 0.00 H new ATOM 0 HH12 ARG X 7 56.366 9.030 10.500 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.723 10.200 7.644 1.00 0.00 H new ATOM 0 HH22 ARG X 7 55.796 10.609 8.986 1.00 0.00 H new ATOM 122 N LYS X 8 49.878 7.740 3.722 1.00 0.00 N ATOM 123 CA LYS X 8 49.821 7.339 2.340 1.00 0.00 C ATOM 124 C LYS X 8 48.820 6.223 2.192 1.00 0.00 C ATOM 125 O LYS X 8 49.155 5.111 1.792 1.00 0.00 O ATOM 126 CB LYS X 8 51.152 6.923 1.720 1.00 0.00 C ATOM 127 CG LYS X 8 51.774 5.703 2.452 1.00 0.00 C ATOM 128 CD LYS X 8 53.308 5.773 2.392 1.00 0.00 C ATOM 129 CE LYS X 8 53.901 4.456 2.899 1.00 0.00 C ATOM 130 NZ LYS X 8 53.529 3.353 1.968 1.00 0.00 N ATOM 0 H LYS X 8 48.960 7.727 4.166 1.00 0.00 H new ATOM 0 HA LYS X 8 49.521 8.230 1.788 1.00 0.00 H new ATOM 0 HB2 LYS X 8 51.002 6.678 0.668 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.847 7.762 1.756 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.444 5.686 3.491 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.427 4.778 1.992 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.634 5.961 1.369 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.668 6.604 2.999 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.986 4.536 2.970 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.531 4.240 3.902 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.230 2.588 2.039 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 52.589 2.987 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 53.508 3.714 0.993 1.00 0.00 H new ATOM 144 N LYS X 9 47.551 6.555 2.428 1.00 0.00 N ATOM 145 CA LYS X 9 46.485 5.587 2.220 1.00 0.00 C ATOM 146 C LYS X 9 46.461 5.284 0.726 1.00 0.00 C ATOM 147 O LYS X 9 45.604 4.565 0.217 1.00 0.00 O ATOM 148 CB LYS X 9 45.144 6.180 2.667 1.00 0.00 C ATOM 149 CG LYS X 9 44.051 5.100 2.655 1.00 0.00 C ATOM 150 CD LYS X 9 42.825 5.598 3.425 1.00 0.00 C ATOM 151 CE LYS X 9 41.682 4.594 3.269 1.00 0.00 C ATOM 152 NZ LYS X 9 41.295 4.500 1.833 1.00 0.00 N ATOM 0 H LYS X 9 47.244 7.470 2.757 1.00 0.00 H new ATOM 0 HA LYS X 9 46.653 4.679 2.800 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.240 6.598 3.669 1.00 0.00 H new ATOM 0 HB3 LYS X 9 44.862 6.999 2.005 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.775 4.860 1.628 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.428 4.182 3.107 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.071 5.724 4.479 1.00 0.00 H new ATOM 0 HD3 LYS X 9 42.519 6.575 3.050 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.990 3.616 3.638 1.00 0.00 H new ATOM 0 HE3 LYS X 9 40.826 4.906 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.302 4.200 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 41.410 5.429 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 41.902 3.804 1.355 1.00 0.00 H new ATOM 166 N LEU X 10 47.425 5.931 0.069 1.00 0.00 N ATOM 167 CA LEU X 10 47.672 5.924 -1.347 1.00 0.00 C ATOM 168 C LEU X 10 47.495 7.374 -1.741 1.00 0.00 C ATOM 169 O LEU X 10 46.850 7.659 -2.741 1.00 0.00 O ATOM 170 CB LEU X 10 46.709 5.007 -2.133 1.00 0.00 C ATOM 171 CG LEU X 10 47.158 4.883 -3.615 1.00 0.00 C ATOM 172 CD1 LEU X 10 48.216 3.780 -3.769 1.00 0.00 C ATOM 173 CD2 LEU X 10 45.951 4.529 -4.494 1.00 0.00 C ATOM 0 H LEU X 10 48.098 6.515 0.566 1.00 0.00 H new ATOM 0 HA LEU X 10 48.659 5.524 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.681 4.020 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU X 10 45.697 5.409 -2.087 1.00 0.00 H new ATOM 0 HG LEU X 10 47.583 5.838 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.518 3.709 -4.814 1.00 0.00 H new ATOM 0 HD12 LEU X 10 49.085 4.021 -3.156 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.797 2.827 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU X 10 46.270 4.443 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU X 10 45.527 3.580 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU X 10 45.197 5.312 -4.410 1.00 0.00 H new ATOM 185 N LYS X 11 48.055 8.301 -0.892 1.00 0.00 N ATOM 186 CA LYS X 11 47.930 9.741 -1.120 1.00 0.00 C ATOM 187 C LYS X 11 47.967 10.456 0.137 1.00 0.00 C ATOM 188 O LYS X 11 48.791 11.330 0.187 1.00 0.00 O ATOM 189 CB LYS X 11 46.661 10.167 -1.895 1.00 0.00 C ATOM 190 CG LYS X 11 45.394 9.713 -1.145 1.00 0.00 C ATOM 191 CD LYS X 11 44.191 9.732 -2.094 1.00 0.00 C ATOM 192 CE LYS X 11 42.911 9.463 -1.302 1.00 0.00 C ATOM 193 NZ LYS X 11 41.738 9.517 -2.219 1.00 0.00 N ATOM 0 H LYS X 11 48.588 8.055 -0.058 1.00 0.00 H new ATOM 0 HA LYS X 11 48.782 9.999 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.649 11.250 -2.019 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.675 9.732 -2.894 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.537 8.709 -0.746 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.209 10.370 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.125 10.698 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.316 8.978 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS X 11 42.966 8.486 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS X 11 42.800 10.202 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 40.867 9.334 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 41.683 10.459 -2.657 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 41.844 8.796 -2.961 1.00 0.00 H new ATOM 207 N ASN X 12 47.140 10.158 1.154 1.00 0.00 N ATOM 208 CA ASN X 12 47.249 10.964 2.380 1.00 0.00 C ATOM 209 C ASN X 12 47.202 12.428 1.964 1.00 0.00 C ATOM 210 O ASN X 12 46.264 13.201 2.159 1.00 0.00 O ATOM 211 CB ASN X 12 48.658 10.697 2.991 1.00 0.00 C ATOM 212 CG ASN X 12 48.936 11.657 4.157 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.177 11.222 5.262 1.00 0.00 O ATOM 214 ND2 ASN X 12 48.935 12.948 3.960 1.00 0.00 N ATOM 0 H ASN X 12 46.436 9.419 1.159 1.00 0.00 H new ATOM 0 HA ASN X 12 46.457 10.724 3.089 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.719 9.666 3.340 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.422 10.819 2.223 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.136 13.582 4.733 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.733 13.322 3.033 1.00 0.00 H new ATOM 221 N GLU X 13 48.322 12.664 1.376 1.00 0.00 N ATOM 222 CA GLU X 13 48.837 13.808 0.791 1.00 0.00 C ATOM 223 C GLU X 13 50.276 13.625 1.158 1.00 0.00 C ATOM 224 O GLU X 13 50.806 14.388 1.967 1.00 0.00 O ATOM 225 CB GLU X 13 48.224 15.106 1.363 1.00 0.00 C ATOM 226 CG GLU X 13 47.054 15.557 0.483 1.00 0.00 C ATOM 227 CD GLU X 13 46.294 16.686 1.181 1.00 0.00 C ATOM 228 OE1 GLU X 13 45.084 16.737 1.036 1.00 0.00 O ATOM 229 OE2 GLU X 13 46.935 17.480 1.849 1.00 0.00 O ATOM 0 H GLU X 13 48.999 11.906 1.294 1.00 0.00 H new ATOM 0 HA GLU X 13 48.639 13.920 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.880 14.938 2.384 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.981 15.889 1.407 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.423 15.897 -0.485 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.385 14.718 0.292 1.00 0.00 H new ATOM 236 N ILE X 14 50.928 12.572 0.569 1.00 0.00 N ATOM 237 CA ILE X 14 52.367 12.345 0.923 1.00 0.00 C ATOM 238 C ILE X 14 52.791 11.191 0.112 1.00 0.00 C ATOM 239 O ILE X 14 53.472 10.262 0.541 1.00 0.00 O ATOM 240 CB ILE X 14 52.582 12.068 2.463 1.00 0.00 C ATOM 241 CG1 ILE X 14 54.022 12.454 2.858 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.317 10.581 2.853 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.202 12.298 4.371 1.00 0.00 C ATOM 0 H ILE X 14 50.521 11.917 -0.099 1.00 0.00 H new ATOM 0 HA ILE X 14 52.959 13.237 0.715 1.00 0.00 H new ATOM 0 HB ILE X 14 51.858 12.677 3.004 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.736 11.822 2.330 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.227 13.483 2.562 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.480 10.451 3.923 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.288 10.319 2.609 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.998 9.933 2.301 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.221 12.572 4.646 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.498 12.949 4.890 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.015 11.262 4.655 1.00 0.00 H new ATOM 255 N LYS X 15 52.167 11.197 -1.027 1.00 0.00 N ATOM 256 CA LYS X 15 52.194 10.100 -1.931 1.00 0.00 C ATOM 257 C LYS X 15 51.585 10.470 -3.212 1.00 0.00 C ATOM 258 O LYS X 15 51.704 9.788 -4.184 1.00 0.00 O ATOM 259 CB LYS X 15 51.230 9.286 -1.212 1.00 0.00 C ATOM 260 CG LYS X 15 50.687 8.086 -2.016 1.00 0.00 C ATOM 261 CD LYS X 15 51.853 7.243 -2.553 1.00 0.00 C ATOM 262 CE LYS X 15 51.307 5.951 -3.165 1.00 0.00 C ATOM 263 NZ LYS X 15 52.389 5.271 -3.932 1.00 0.00 N ATOM 0 H LYS X 15 51.613 11.987 -1.357 1.00 0.00 H new ATOM 0 HA LYS X 15 53.176 9.686 -2.161 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.695 8.916 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.393 9.916 -0.911 1.00 0.00 H new ATOM 0 HG2 LYS X 15 50.046 7.473 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.072 8.440 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.409 7.807 -3.302 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.549 7.011 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS X 15 50.934 5.293 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS X 15 50.466 6.174 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 52.020 4.393 -4.349 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 52.725 5.899 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 53.178 5.046 -3.293 1.00 0.00 H new ATOM 277 N LYS X 16 50.897 11.524 -3.048 1.00 0.00 N ATOM 278 CA LYS X 16 50.079 12.268 -3.945 1.00 0.00 C ATOM 279 C LYS X 16 50.553 13.604 -3.631 1.00 0.00 C ATOM 280 O LYS X 16 50.823 14.413 -4.444 1.00 0.00 O ATOM 281 CB LYS X 16 48.847 12.123 -3.296 1.00 0.00 C ATOM 282 CG LYS X 16 47.758 13.206 -3.592 1.00 0.00 C ATOM 283 CD LYS X 16 46.781 12.686 -4.653 1.00 0.00 C ATOM 284 CE LYS X 16 45.773 13.784 -5.000 1.00 0.00 C ATOM 285 NZ LYS X 16 44.905 13.325 -6.121 1.00 0.00 N ATOM 0 H LYS X 16 50.888 11.966 -2.129 1.00 0.00 H new ATOM 0 HA LYS X 16 50.062 12.029 -5.008 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.437 11.149 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.029 12.110 -2.221 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.218 13.451 -2.677 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.231 14.125 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.326 12.382 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.260 11.803 -4.282 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.164 14.022 -4.128 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.297 14.697 -5.282 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.220 14.071 -6.357 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.493 13.119 -6.954 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.395 12.465 -5.836 1.00 0.00 H new ATOM 299 N LYS X 17 50.853 13.704 -2.329 1.00 0.00 N ATOM 300 CA LYS X 17 51.594 14.893 -1.970 1.00 0.00 C ATOM 301 C LYS X 17 52.932 14.296 -2.063 1.00 0.00 C ATOM 302 O LYS X 17 53.951 14.903 -1.731 1.00 0.00 O ATOM 303 CB LYS X 17 51.332 15.578 -0.639 1.00 0.00 C ATOM 304 CG LYS X 17 51.749 17.057 -0.715 1.00 0.00 C ATOM 305 CD LYS X 17 51.626 17.696 0.669 1.00 0.00 C ATOM 306 CE LYS X 17 52.039 19.167 0.591 1.00 0.00 C ATOM 307 NZ LYS X 17 51.751 19.834 1.892 1.00 0.00 N ATOM 0 H LYS X 17 50.620 13.047 -1.585 1.00 0.00 H new ATOM 0 HA LYS X 17 51.344 15.752 -2.593 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.275 15.503 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.887 15.076 0.153 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.775 17.138 -1.074 1.00 0.00 H new ATOM 0 HG3 LYS X 17 51.118 17.587 -1.429 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.601 17.614 1.029 1.00 0.00 H new ATOM 0 HD3 LYS X 17 52.258 17.167 1.383 1.00 0.00 H new ATOM 0 HE2 LYS X 17 53.101 19.246 0.357 1.00 0.00 H new ATOM 0 HE3 LYS X 17 51.498 19.666 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 52.032 20.834 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 50.733 19.770 2.097 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 52.287 19.364 2.649 1.00 0.00 H new ATOM 321 N TRP X 18 52.920 13.063 -2.682 1.00 0.00 N ATOM 322 CA TRP X 18 54.230 12.439 -2.957 1.00 0.00 C ATOM 323 C TRP X 18 54.106 11.467 -4.097 1.00 0.00 C ATOM 324 O TRP X 18 55.008 10.665 -4.340 1.00 0.00 O ATOM 325 CB TRP X 18 54.939 11.856 -1.702 1.00 0.00 C ATOM 326 CG TRP X 18 56.431 11.869 -1.840 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.206 12.974 -1.840 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.333 10.731 -1.947 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.532 12.593 -1.963 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.666 11.220 -2.030 1.00 0.00 C ATOM 331 CE3 TRP X 18 57.128 9.327 -1.988 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.763 10.348 -2.147 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.229 8.445 -2.105 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.544 8.956 -2.185 1.00 0.00 C ATOM 0 H TRP X 18 52.094 12.538 -2.969 1.00 0.00 H new ATOM 0 HA TRP X 18 54.910 13.232 -3.268 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.652 12.433 -0.823 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.600 10.833 -1.537 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.850 13.990 -1.757 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.314 13.247 -2.000 1.00 0.00 H new ATOM 0 HE3 TRP X 18 56.126 8.929 -1.930 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.767 10.742 -2.207 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 58.063 7.378 -2.133 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.381 8.280 -2.275 1.00 0.00 H new ATOM 345 N ARG X 19 53.019 11.642 -4.902 1.00 0.00 N ATOM 346 CA ARG X 19 52.883 10.848 -6.134 1.00 0.00 C ATOM 347 C ARG X 19 53.446 11.705 -7.136 1.00 0.00 C ATOM 348 O ARG X 19 52.840 11.914 -8.172 1.00 0.00 O ATOM 349 CB ARG X 19 51.435 10.381 -6.595 1.00 0.00 C ATOM 350 CG ARG X 19 51.532 9.129 -7.498 1.00 0.00 C ATOM 351 CD ARG X 19 52.035 9.489 -8.901 1.00 0.00 C ATOM 352 NE ARG X 19 51.801 8.335 -9.815 1.00 0.00 N ATOM 353 CZ ARG X 19 52.481 7.232 -9.661 1.00 0.00 C ATOM 354 NH1 ARG X 19 53.724 7.171 -10.052 1.00 0.00 N ATOM 355 NH2 ARG X 19 51.917 6.189 -9.115 1.00 0.00 N ATOM 0 H ARG X 19 52.260 12.299 -4.722 1.00 0.00 H new ATOM 0 HA ARG X 19 53.368 9.887 -5.961 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.822 10.160 -5.721 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.941 11.189 -7.135 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.205 8.402 -7.044 1.00 0.00 H new ATOM 0 HG3 ARG X 19 50.553 8.655 -7.571 1.00 0.00 H new ATOM 0 HD2 ARG X 19 51.516 10.373 -9.271 1.00 0.00 H new ATOM 0 HD3 ARG X 19 53.097 9.733 -8.868 1.00 0.00 H new ATOM 0 HE ARG X 19 51.109 8.408 -10.561 1.00 0.00 H new ATOM 0 HH11 ARG X 19 54.165 7.986 -10.478 1.00 0.00 H new ATOM 0 HH12 ARG X 19 54.255 6.308 -9.931 1.00 0.00 H new ATOM 0 HH21 ARG X 19 50.945 6.236 -8.809 1.00 0.00 H new ATOM 0 HH22 ARG X 19 52.448 5.327 -8.994 1.00 0.00 H new ATOM 369 N LYS X 20 54.548 12.337 -6.688 1.00 0.00 N ATOM 370 CA LYS X 20 55.200 13.421 -7.388 1.00 0.00 C ATOM 371 C LYS X 20 54.858 14.528 -6.580 1.00 0.00 C ATOM 372 O LYS X 20 54.761 15.578 -7.053 1.00 0.00 O ATOM 373 CB LYS X 20 54.526 13.747 -8.639 1.00 0.00 C ATOM 374 CG LYS X 20 54.626 12.612 -9.715 1.00 0.00 C ATOM 375 CD LYS X 20 55.709 12.963 -10.746 1.00 0.00 C ATOM 376 CE LYS X 20 55.884 11.796 -11.720 1.00 0.00 C ATOM 377 NZ LYS X 20 54.547 11.341 -12.195 1.00 0.00 N ATOM 0 H LYS X 20 55.006 12.091 -5.810 1.00 0.00 H new ATOM 0 HA LYS X 20 56.249 13.187 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.475 13.951 -8.434 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.955 14.662 -9.046 1.00 0.00 H new ATOM 0 HG2 LYS X 20 54.863 11.663 -9.234 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.665 12.485 -10.213 1.00 0.00 H new ATOM 0 HD2 LYS X 20 55.430 13.865 -11.290 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.652 13.174 -10.241 1.00 0.00 H new ATOM 0 HE2 LYS X 20 56.497 12.104 -12.567 1.00 0.00 H new ATOM 0 HE3 LYS X 20 56.407 10.975 -11.230 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 54.663 10.749 -13.042 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 54.082 10.788 -11.447 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 53.962 12.168 -12.429 1.00 0.00 H new ATOM 391 N ALA X 21 54.453 14.289 -5.440 1.00 0.00 N ATOM 392 CA ALA X 21 53.840 15.323 -4.755 1.00 0.00 C ATOM 393 C ALA X 21 52.665 15.517 -5.513 1.00 0.00 C ATOM 394 O ALA X 21 52.305 16.640 -5.866 1.00 0.00 O ATOM 395 CB ALA X 21 54.653 16.600 -4.488 1.00 0.00 C ATOM 0 H ALA X 21 54.526 13.398 -4.949 1.00 0.00 H new ATOM 0 HA ALA X 21 53.670 15.055 -3.712 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.038 17.316 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.534 16.353 -3.895 1.00 0.00 H new ATOM 0 HB3 ALA X 21 54.965 17.038 -5.436 1.00 0.00 H new ATOM 401 N VAL X 22 52.189 14.288 -5.969 1.00 0.00 N ATOM 402 CA VAL X 22 51.203 14.308 -7.033 1.00 0.00 C ATOM 403 C VAL X 22 51.633 15.413 -7.959 1.00 0.00 C ATOM 404 O VAL X 22 50.904 15.857 -8.842 1.00 0.00 O ATOM 405 CB VAL X 22 49.663 14.459 -6.728 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.312 15.904 -6.316 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.841 14.078 -7.984 1.00 0.00 C ATOM 0 H VAL X 22 52.468 13.369 -5.625 1.00 0.00 H new ATOM 0 HA VAL X 22 51.217 13.290 -7.421 1.00 0.00 H new ATOM 0 HB VAL X 22 49.418 13.792 -5.901 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.243 15.975 -6.113 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.871 16.173 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.574 16.587 -7.125 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.778 14.184 -7.769 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.111 14.737 -8.809 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.055 13.045 -8.259 1.00 0.00 H new ATOM 417 N ILE X 23 52.885 15.869 -7.724 1.00 0.00 N ATOM 418 CA ILE X 23 53.349 16.986 -8.623 1.00 0.00 C ATOM 419 C ILE X 23 54.856 17.228 -8.572 1.00 0.00 C ATOM 420 O ILE X 23 55.464 17.617 -9.570 1.00 0.00 O ATOM 421 CB ILE X 23 52.538 18.311 -8.314 1.00 0.00 C ATOM 422 CG1 ILE X 23 51.815 18.840 -9.580 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.420 19.429 -7.718 1.00 0.00 C ATOM 424 CD1 ILE X 23 52.815 19.363 -10.628 1.00 0.00 C ATOM 0 H ILE X 23 53.537 15.539 -7.012 1.00 0.00 H new ATOM 0 HA ILE X 23 53.142 16.671 -9.646 1.00 0.00 H new ATOM 0 HB ILE X 23 51.797 18.036 -7.563 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.214 18.042 -10.016 1.00 0.00 H new ATOM 0 HG13 ILE X 23 51.129 19.639 -9.300 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.809 20.312 -7.527 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.862 19.084 -6.783 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.213 19.682 -8.422 1.00 0.00 H new ATOM 0 HD11 ILE X 23 52.271 19.725 -11.501 1.00 0.00 H new ATOM 0 HD12 ILE X 23 53.398 20.178 -10.200 1.00 0.00 H new ATOM 0 HD13 ILE X 23 53.484 18.556 -10.927 1.00 0.00 H new ATOM 436 N ALA X 24 55.460 16.992 -7.399 1.00 0.00 N ATOM 437 CA ALA X 24 56.880 17.187 -7.239 1.00 0.00 C ATOM 438 C ALA X 24 57.632 16.148 -6.537 1.00 0.00 C ATOM 439 O ALA X 24 58.849 16.183 -6.362 1.00 0.00 O ATOM 440 CB ALA X 24 57.017 18.416 -6.503 1.00 0.00 C ATOM 0 H ALA X 24 54.978 16.668 -6.561 1.00 0.00 H new ATOM 0 HA ALA X 24 57.307 17.178 -8.242 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.074 18.629 -6.344 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.564 19.231 -7.068 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.517 18.321 -5.539 1.00 0.00 H new ATOM 446 N TRP X 25 56.897 15.302 -6.166 1.00 0.00 N ATOM 447 CA TRP X 25 57.443 14.129 -5.404 1.00 0.00 C ATOM 448 C TRP X 25 58.032 14.609 -4.065 1.00 0.00 C ATOM 449 O TRP X 25 59.132 14.199 -3.746 1.00 0.00 O ATOM 450 CB TRP X 25 58.581 13.447 -6.247 1.00 0.00 C ATOM 451 CG TRP X 25 58.715 11.981 -5.920 1.00 0.00 C ATOM 452 CD1 TRP X 25 59.415 11.485 -4.871 1.00 0.00 C ATOM 453 CD2 TRP X 25 58.187 10.819 -6.639 1.00 0.00 C ATOM 454 NE1 TRP X 25 59.327 10.106 -4.877 1.00 0.00 N ATOM 455 CE2 TRP X 25 58.585 9.642 -5.940 1.00 0.00 C ATOM 456 CE3 TRP X 25 57.399 10.661 -7.811 1.00 0.00 C ATOM 457 CZ2 TRP X 25 58.216 8.360 -6.382 1.00 0.00 C ATOM 458 CZ3 TRP X 25 57.029 9.371 -8.260 1.00 0.00 C ATOM 459 CH2 TRP X 25 57.435 8.224 -7.545 1.00 0.00 C ATOM 460 OXT TRP X 25 57.466 15.506 -3.474 1.00 0.00 O ATOM 0 H TRP X 25 55.889 15.293 -6.320 1.00 0.00 H new ATOM 0 HA TRP X 25 56.640 13.416 -5.216 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.367 13.565 -7.309 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.528 13.951 -6.055 1.00 0.00 H new ATOM 0 HD1 TRP X 25 59.956 12.074 -4.145 1.00 0.00 H new ATOM 0 HE1 TRP X 25 59.760 9.503 -4.177 1.00 0.00 H new ATOM 0 HE3 TRP X 25 57.080 11.532 -8.363 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 58.530 7.485 -5.833 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 56.433 9.264 -9.154 1.00 0.00 H new ATOM 0 HH2 TRP X 25 57.146 7.242 -7.890 1.00 0.00 H new