USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 : A 1 LYS N :NH3+ -108:sc= 0.0644 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0206 X(o=-0.021,f=0.048) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -5.74! C(o=-5.7!,f=-4.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.408 0.718 -1.034 1.00 0.00 C ATOM 4 O LYS A 1 3.504 1.628 -0.212 1.00 0.00 O ATOM 5 CB LYS A 1 1.230 0.591 -2.377 1.00 0.00 C ATOM 6 CG LYS A 1 0.260 -0.450 -2.939 1.00 0.00 C ATOM 7 CD LYS A 1 -1.190 -0.073 -2.628 1.00 0.00 C ATOM 8 CE LYS A 1 -2.111 -1.289 -2.749 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.515 -0.860 -2.932 1.00 0.00 N ATOM 0 H1 LYS A 1 1.318 -0.960 0.401 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.772 0.654 0.674 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.348 0.306 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 1 2.304 -1.021 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.672 1.452 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.883 0.951 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.395 -0.533 -4.017 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.484 -1.428 -2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.255 0.338 -1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.521 0.708 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.800 -1.905 -3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.027 -1.907 -1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.126 -1.698 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.813 -0.291 -2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.594 -0.290 -3.798 1.00 0.00 H new ATOM 23 N ASN A 2 4.405 0.281 -1.789 1.00 0.00 N ATOM 24 CA ASN A 2 5.729 0.871 -1.695 1.00 0.00 C ATOM 25 C ASN A 2 5.777 2.146 -2.539 1.00 0.00 C ATOM 26 O ASN A 2 6.597 2.263 -3.448 1.00 0.00 O ATOM 27 CB ASN A 2 6.798 -0.087 -2.225 1.00 0.00 C ATOM 28 CG ASN A 2 8.147 0.169 -1.552 1.00 0.00 C ATOM 29 OD1 ASN A 2 8.723 1.241 -1.646 1.00 0.00 O ATOM 30 ND2 ASN A 2 8.618 -0.871 -0.870 1.00 0.00 N ATOM 0 H ASN A 2 4.322 -0.475 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 2 5.927 1.088 -0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.489 -1.117 -2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.897 0.034 -3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.512 -0.800 -0.385 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.085 -1.740 -0.832 1.00 0.00 H new ATOM 37 N LEU A 3 4.887 3.070 -2.207 1.00 0.00 N ATOM 38 CA LEU A 3 4.817 4.333 -2.923 1.00 0.00 C ATOM 39 C LEU A 3 4.382 5.438 -1.958 1.00 0.00 C ATOM 40 O LEU A 3 3.962 6.511 -2.387 1.00 0.00 O ATOM 41 CB LEU A 3 3.918 4.201 -4.154 1.00 0.00 C ATOM 42 CG LEU A 3 4.550 3.536 -5.378 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.915 4.151 -5.693 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.632 2.019 -5.196 1.00 0.00 C ATOM 0 H LEU A 3 4.209 2.969 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 3 5.800 4.611 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.032 3.632 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.579 5.197 -4.440 1.00 0.00 H new ATOM 0 HG LEU A 3 3.907 3.723 -6.238 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.342 3.660 -6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.796 5.215 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.580 4.016 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.085 1.570 -6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.240 1.790 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.629 1.614 -5.057 1.00 0.00 H new ATOM 56 N ARG A 4 4.498 5.137 -0.673 1.00 0.00 N ATOM 57 CA ARG A 4 4.122 6.091 0.356 1.00 0.00 C ATOM 58 C ARG A 4 4.806 7.438 0.106 1.00 0.00 C ATOM 59 O ARG A 4 4.153 8.480 0.114 1.00 0.00 O ATOM 60 CB ARG A 4 4.507 5.582 1.746 1.00 0.00 C ATOM 61 CG ARG A 4 3.981 4.164 1.975 1.00 0.00 C ATOM 62 CD ARG A 4 4.222 3.716 3.419 1.00 0.00 C ATOM 63 NE ARG A 4 4.642 2.297 3.445 1.00 0.00 N ATOM 64 CZ ARG A 4 4.694 1.550 4.556 1.00 0.00 C ATOM 65 NH1 ARG A 4 4.353 2.082 5.738 1.00 0.00 N ATOM 66 NH2 ARG A 4 5.086 0.271 4.485 1.00 0.00 N ATOM 0 H ARG A 4 4.847 4.246 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 4 3.040 6.215 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.592 5.593 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.104 6.251 2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.915 4.127 1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.474 3.474 1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.989 4.339 3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.312 3.845 4.005 1.00 0.00 H new ATOM 0 HE ARG A 4 4.908 1.861 2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.054 3.056 5.792 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.393 1.513 6.584 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.345 -0.134 3.585 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.126 -0.298 5.331 1.00 0.00 H new ATOM 80 N ARG A 5 6.111 7.372 -0.109 1.00 0.00 N ATOM 81 CA ARG A 5 6.890 8.572 -0.360 1.00 0.00 C ATOM 82 C ARG A 5 6.403 9.263 -1.636 1.00 0.00 C ATOM 83 O ARG A 5 6.452 10.488 -1.740 1.00 0.00 O ATOM 84 CB ARG A 5 8.378 8.244 -0.502 1.00 0.00 C ATOM 85 CG ARG A 5 8.583 6.976 -1.333 1.00 0.00 C ATOM 86 CD ARG A 5 9.743 7.146 -2.316 1.00 0.00 C ATOM 87 NE ARG A 5 10.630 5.963 -2.261 1.00 0.00 N ATOM 88 CZ ARG A 5 11.593 5.788 -1.345 1.00 0.00 C ATOM 89 NH1 ARG A 5 11.798 6.718 -0.402 1.00 0.00 N ATOM 90 NH2 ARG A 5 12.350 4.683 -1.372 1.00 0.00 N ATOM 0 H ARG A 5 6.649 6.505 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 5 6.757 9.238 0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.895 9.080 -0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.821 8.112 0.485 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.782 6.132 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.669 6.744 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.358 7.275 -3.327 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.308 8.046 -2.073 1.00 0.00 H new ATOM 0 HE ARG A 5 10.501 5.235 -2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.221 7.559 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.531 6.585 0.295 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.194 3.975 -2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.083 4.550 -0.675 1.00 0.00 H new ATOM 104 N ILE A 6 5.944 8.448 -2.574 1.00 0.00 N ATOM 105 CA ILE A 6 5.449 8.966 -3.838 1.00 0.00 C ATOM 106 C ILE A 6 3.999 9.423 -3.664 1.00 0.00 C ATOM 107 O ILE A 6 3.619 10.489 -4.146 1.00 0.00 O ATOM 108 CB ILE A 6 5.639 7.933 -4.951 1.00 0.00 C ATOM 109 CG1 ILE A 6 7.095 7.471 -5.028 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.137 8.473 -6.292 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.748 7.932 -6.333 1.00 0.00 C ATOM 0 H ILE A 6 5.904 7.433 -2.484 1.00 0.00 H new ATOM 0 HA ILE A 6 6.025 9.840 -4.144 1.00 0.00 H new ATOM 0 HB ILE A 6 5.036 7.057 -4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.652 7.867 -4.179 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.140 6.384 -4.959 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.284 7.719 -7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.076 8.711 -6.214 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.693 9.374 -6.553 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.783 7.590 -6.363 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.204 7.514 -7.180 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.723 9.020 -6.387 1.00 0.00 H new ATOM 123 N ILE A 7 3.230 8.595 -2.974 1.00 0.00 N ATOM 124 CA ILE A 7 1.830 8.901 -2.731 1.00 0.00 C ATOM 125 C ILE A 7 1.726 10.234 -1.988 1.00 0.00 C ATOM 126 O ILE A 7 1.030 11.144 -2.433 1.00 0.00 O ATOM 127 CB ILE A 7 1.146 7.739 -2.008 1.00 0.00 C ATOM 128 CG1 ILE A 7 1.275 6.442 -2.809 1.00 0.00 C ATOM 129 CG2 ILE A 7 -0.313 8.074 -1.691 1.00 0.00 C ATOM 130 CD1 ILE A 7 0.062 5.536 -2.586 1.00 0.00 C ATOM 0 H ILE A 7 3.549 7.712 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 7 1.296 9.018 -3.674 1.00 0.00 H new ATOM 0 HB ILE A 7 1.655 7.582 -1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.370 6.674 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.184 5.918 -2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.776 7.232 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.353 8.956 -1.051 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.850 8.273 -2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.179 4.621 -3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.016 5.286 -1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.843 6.054 -2.904 1.00 0.00 H new ATOM 142 N ARG A 8 2.429 10.307 -0.867 1.00 0.00 N ATOM 143 CA ARG A 8 2.425 11.514 -0.058 1.00 0.00 C ATOM 144 C ARG A 8 3.218 12.622 -0.753 1.00 0.00 C ATOM 145 O ARG A 8 3.044 13.801 -0.447 1.00 0.00 O ATOM 146 CB ARG A 8 3.029 11.253 1.323 1.00 0.00 C ATOM 147 CG ARG A 8 4.557 11.318 1.274 1.00 0.00 C ATOM 148 CD ARG A 8 5.105 12.203 2.396 1.00 0.00 C ATOM 149 NE ARG A 8 5.761 11.366 3.426 1.00 0.00 N ATOM 150 CZ ARG A 8 5.100 10.667 4.359 1.00 0.00 C ATOM 151 NH1 ARG A 8 3.761 10.701 4.398 1.00 0.00 N ATOM 152 NH2 ARG A 8 5.778 9.935 5.253 1.00 0.00 N ATOM 0 H ARG A 8 3.005 9.550 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 8 1.388 11.827 0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.653 11.989 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.714 10.273 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.970 10.313 1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.877 11.709 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.818 12.920 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.295 12.779 2.845 1.00 0.00 H new ATOM 0 HE ARG A 8 6.780 11.318 3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.245 11.259 3.718 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.258 10.169 5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.797 9.910 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.275 9.403 5.963 1.00 0.00 H new ATOM 166 N LYS A 9 4.072 12.205 -1.676 1.00 0.00 N ATOM 167 CA LYS A 9 4.892 13.148 -2.418 1.00 0.00 C ATOM 168 C LYS A 9 3.994 14.220 -3.039 1.00 0.00 C ATOM 169 O LYS A 9 4.102 15.397 -2.701 1.00 0.00 O ATOM 170 CB LYS A 9 5.766 12.412 -3.436 1.00 0.00 C ATOM 171 CG LYS A 9 7.239 12.451 -3.023 1.00 0.00 C ATOM 172 CD LYS A 9 7.949 13.659 -3.638 1.00 0.00 C ATOM 173 CE LYS A 9 8.881 13.228 -4.773 1.00 0.00 C ATOM 174 NZ LYS A 9 9.908 14.263 -5.022 1.00 0.00 N ATOM 0 H LYS A 9 4.214 11.227 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 9 5.584 13.660 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.436 11.377 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.648 12.868 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.315 12.494 -1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.734 11.533 -3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.210 14.365 -4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.522 14.179 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.362 12.284 -4.518 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.303 13.056 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.532 13.954 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.444 15.156 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.471 14.408 -4.160 1.00 0.00 H new ATOM 188 N GLY A 10 3.128 13.773 -3.937 1.00 0.00 N ATOM 189 CA GLY A 10 2.212 14.679 -4.608 1.00 0.00 C ATOM 190 C GLY A 10 1.512 15.596 -3.603 1.00 0.00 C ATOM 191 O GLY A 10 1.171 16.733 -3.926 1.00 0.00 O ATOM 0 H GLY A 10 3.042 12.795 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.757 15.280 -5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.468 14.106 -5.162 1.00 0.00 H new ATOM 195 N ILE A 11 1.318 15.067 -2.403 1.00 0.00 N ATOM 196 CA ILE A 11 0.664 15.823 -1.349 1.00 0.00 C ATOM 197 C ILE A 11 1.689 16.738 -0.673 1.00 0.00 C ATOM 198 O ILE A 11 1.573 17.960 -0.740 1.00 0.00 O ATOM 199 CB ILE A 11 -0.053 14.881 -0.379 1.00 0.00 C ATOM 200 CG1 ILE A 11 -0.648 13.682 -1.120 1.00 0.00 C ATOM 201 CG2 ILE A 11 -1.107 15.633 0.436 1.00 0.00 C ATOM 202 CD1 ILE A 11 -1.587 12.887 -0.210 1.00 0.00 C ATOM 0 H ILE A 11 1.602 14.124 -2.138 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.112 16.465 -1.766 1.00 0.00 H new ATOM 0 HB ILE A 11 0.681 14.491 0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.193 14.027 -1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.154 13.035 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.602 14.941 1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.626 16.426 1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.845 16.069 -0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.997 12.040 -0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.033 12.523 0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.401 13.530 0.124 1.00 0.00 H new ATOM 214 N HIS A 12 2.668 16.110 -0.039 1.00 0.00 N ATOM 215 CA HIS A 12 3.711 16.851 0.648 1.00 0.00 C ATOM 216 C HIS A 12 3.174 18.219 1.073 1.00 0.00 C ATOM 217 O HIS A 12 3.534 19.240 0.489 1.00 0.00 O ATOM 218 CB HIS A 12 4.967 16.952 -0.220 1.00 0.00 C ATOM 219 CG HIS A 12 6.040 15.949 0.133 1.00 0.00 C ATOM 220 ND1 HIS A 12 7.377 16.287 0.238 1.00 0.00 N ATOM 221 CD2 HIS A 12 5.958 14.615 0.405 1.00 0.00 C ATOM 222 CE1 HIS A 12 8.061 15.198 0.559 1.00 0.00 C ATOM 223 NE2 HIS A 12 7.179 14.163 0.661 1.00 0.00 N ATOM 0 H HIS A 12 2.761 15.096 0.013 1.00 0.00 H new ATOM 0 HA HIS A 12 4.005 16.318 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.686 16.816 -1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.379 17.957 -0.129 1.00 0.00 H new ATOM 0 HD1 HIS A 12 7.770 17.217 0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.053 14.026 0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 12 9.128 15.141 0.713 1.00 0.00 H new ATOM 232 N ILE A 13 2.320 18.195 2.086 1.00 0.00 N ATOM 233 CA ILE A 13 1.730 19.421 2.596 1.00 0.00 C ATOM 234 C ILE A 13 2.120 19.597 4.065 1.00 0.00 C ATOM 235 O ILE A 13 2.588 20.662 4.463 1.00 0.00 O ATOM 236 CB ILE A 13 0.219 19.427 2.356 1.00 0.00 C ATOM 237 CG1 ILE A 13 -0.260 18.071 1.833 1.00 0.00 C ATOM 238 CG2 ILE A 13 -0.184 20.574 1.427 1.00 0.00 C ATOM 239 CD1 ILE A 13 -1.788 17.996 1.821 1.00 0.00 C ATOM 0 H ILE A 13 2.023 17.346 2.567 1.00 0.00 H new ATOM 0 HA ILE A 13 2.119 20.285 2.057 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.277 19.596 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.123 17.910 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.142 17.274 2.458 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.263 20.555 1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.102 21.525 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.322 20.460 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.102 17.022 1.445 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.167 18.133 2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.186 18.779 1.176 1.00 0.00 H new ATOM 251 N ILE A 14 1.912 18.536 4.831 1.00 0.00 N ATOM 252 CA ILE A 14 2.236 18.560 6.247 1.00 0.00 C ATOM 253 C ILE A 14 3.676 19.045 6.428 1.00 0.00 C ATOM 254 O ILE A 14 4.032 19.560 7.487 1.00 0.00 O ATOM 255 CB ILE A 14 1.963 17.195 6.882 1.00 0.00 C ATOM 256 CG1 ILE A 14 0.507 16.773 6.671 1.00 0.00 C ATOM 257 CG2 ILE A 14 2.351 17.192 8.362 1.00 0.00 C ATOM 258 CD1 ILE A 14 -0.343 17.099 7.900 1.00 0.00 C ATOM 0 H ILE A 14 1.523 17.654 4.497 1.00 0.00 H new ATOM 0 HA ILE A 14 1.593 19.265 6.773 1.00 0.00 H new ATOM 0 HB ILE A 14 2.588 16.455 6.383 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.100 17.283 5.798 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.461 15.703 6.466 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.147 16.210 8.790 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.413 17.417 8.460 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.770 17.947 8.892 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.373 16.789 7.723 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.052 16.569 8.767 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.315 18.172 8.088 1.00 0.00 H new ATOM 270 N LYS A 15 4.464 18.864 5.379 1.00 0.00 N ATOM 271 CA LYS A 15 5.857 19.277 5.409 1.00 0.00 C ATOM 272 C LYS A 15 5.940 20.790 5.197 1.00 0.00 C ATOM 273 O LYS A 15 6.890 21.431 5.642 1.00 0.00 O ATOM 274 CB LYS A 15 6.677 18.469 4.402 1.00 0.00 C ATOM 275 CG LYS A 15 6.917 17.045 4.907 1.00 0.00 C ATOM 276 CD LYS A 15 8.283 16.525 4.454 1.00 0.00 C ATOM 277 CE LYS A 15 9.188 16.242 5.654 1.00 0.00 C ATOM 278 NZ LYS A 15 10.464 15.637 5.210 1.00 0.00 N ATOM 0 H LYS A 15 4.165 18.437 4.502 1.00 0.00 H new ATOM 0 HA LYS A 15 6.296 19.067 6.384 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.155 18.436 3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.633 18.962 4.227 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.860 17.027 5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.132 16.386 4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.154 15.614 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.757 17.258 3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.386 17.168 6.194 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.682 15.570 6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.067 15.451 6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.271 14.743 4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.953 16.291 4.566 1.00 0.00 H new ATOM 292 N LYS A 16 4.932 21.316 4.516 1.00 0.00 N ATOM 293 CA LYS A 16 4.880 22.742 4.240 1.00 0.00 C ATOM 294 C LYS A 16 4.080 23.441 5.341 1.00 0.00 C ATOM 295 O LYS A 16 3.425 24.452 5.090 1.00 0.00 O ATOM 296 CB LYS A 16 4.339 22.995 2.831 1.00 0.00 C ATOM 297 CG LYS A 16 4.725 21.858 1.883 1.00 0.00 C ATOM 298 CD LYS A 16 3.844 21.863 0.632 1.00 0.00 C ATOM 299 CE LYS A 16 4.609 21.329 -0.580 1.00 0.00 C ATOM 300 NZ LYS A 16 5.272 22.437 -1.304 1.00 0.00 N ATOM 0 H LYS A 16 4.146 20.781 4.148 1.00 0.00 H new ATOM 0 HA LYS A 16 5.882 23.170 4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.254 23.091 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.731 23.939 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.771 21.959 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.627 20.902 2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.958 21.253 0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.498 22.877 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.353 20.602 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.924 20.808 -1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.787 22.057 -2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.555 23.117 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.940 22.917 -0.668 1.00 0.00 H new ATOM 314 N TYR A 17 4.159 22.875 6.536 1.00 0.00 N ATOM 315 CA TYR A 17 3.450 23.432 7.676 1.00 0.00 C ATOM 316 C TYR A 17 4.399 23.659 8.854 1.00 0.00 C ATOM 317 O TYR A 17 5.583 23.334 8.774 1.00 0.00 O ATOM 318 CB TYR A 17 2.404 22.389 8.073 1.00 0.00 C ATOM 319 CG TYR A 17 1.009 22.660 7.506 1.00 0.00 C ATOM 320 CD1 TYR A 17 0.845 22.892 6.155 1.00 0.00 C ATOM 321 CD2 TYR A 17 -0.086 22.673 8.346 1.00 0.00 C ATOM 322 CE1 TYR A 17 -0.468 23.147 5.622 1.00 0.00 C ATOM 323 CE2 TYR A 17 -1.400 22.928 7.813 1.00 0.00 C ATOM 324 CZ TYR A 17 -1.525 23.152 6.477 1.00 0.00 C ATOM 325 OH TYR A 17 -2.766 23.393 5.974 1.00 0.00 O ATOM 0 H TYR A 17 4.703 22.037 6.740 1.00 0.00 H new ATOM 0 HA TYR A 17 3.005 24.393 7.419 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.738 21.408 7.736 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.341 22.348 9.160 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.702 22.882 5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.042 22.492 9.403 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.610 23.330 4.567 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.265 22.941 8.459 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.424 23.365 6.700 1.00 0.00 H new ATOM 335 N GLY A 18 3.844 24.214 9.922 1.00 0.00 N ATOM 336 CA GLY A 18 4.627 24.488 11.115 1.00 0.00 C ATOM 337 C GLY A 18 3.770 25.158 12.191 1.00 0.00 C ATOM 338 O GLY A 18 2.553 24.979 12.221 1.00 0.00 O ATOM 0 H GLY A 18 2.862 24.481 9.986 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.043 23.558 11.503 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.469 25.133 10.862 1.00 0.00 H new TER 342 GLY A 18