USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.81!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.853 -7.922 -3.927 1.00 0.00 N ATOM 2 CA GLY A 1 -0.699 -8.149 -2.500 1.00 0.00 C ATOM 3 C GLY A 1 -0.687 -6.825 -1.734 1.00 0.00 C ATOM 4 O GLY A 1 -1.681 -6.456 -1.109 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.858 -8.835 -4.425 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.749 -7.425 -4.105 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.062 -7.343 -4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.514 -8.776 -2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.228 -8.691 -2.312 1.00 0.00 H new ATOM 7 N ALA A 2 0.448 -6.146 -1.806 1.00 0.00 N ATOM 8 CA ALA A 2 0.603 -4.871 -1.126 1.00 0.00 C ATOM 9 C ALA A 2 -0.228 -3.809 -1.849 1.00 0.00 C ATOM 10 O ALA A 2 -0.770 -4.064 -2.923 1.00 0.00 O ATOM 11 CB ALA A 2 2.087 -4.504 -1.060 1.00 0.00 C ATOM 0 H ALA A 2 1.270 -6.455 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 2 0.237 -4.936 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.203 -3.548 -0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.629 -5.275 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.488 -4.427 -2.071 1.00 0.00 H new ATOM 17 N TYR A 3 -0.302 -2.640 -1.230 1.00 0.00 N ATOM 18 CA TYR A 3 -1.058 -1.538 -1.801 1.00 0.00 C ATOM 19 C TYR A 3 -0.492 -1.131 -3.163 1.00 0.00 C ATOM 20 O TYR A 3 -1.227 -0.659 -4.029 1.00 0.00 O ATOM 21 CB TYR A 3 -0.900 -0.368 -0.827 1.00 0.00 C ATOM 22 CG TYR A 3 0.323 -0.480 0.086 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.558 -0.058 -0.360 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.191 -1.004 1.356 1.00 0.00 C ATOM 25 CE1 TYR A 3 2.709 -0.163 0.499 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.341 -1.109 2.215 1.00 0.00 C ATOM 27 CZ TYR A 3 2.544 -0.684 1.744 1.00 0.00 C ATOM 28 OH TYR A 3 3.631 -0.783 2.555 1.00 0.00 O ATOM 0 H TYR A 3 0.149 -2.432 -0.339 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.100 -1.823 -1.947 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.832 0.559 -1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.796 -0.298 -0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.662 0.351 -1.354 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.776 -1.335 1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.681 0.165 0.162 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.251 -1.516 3.211 1.00 0.00 H new ATOM 0 HH TYR A 3 3.364 -1.172 3.414 1.00 0.00 H new ATOM 38 N THR A 4 0.810 -1.330 -3.310 1.00 0.00 N ATOM 39 CA THR A 4 1.483 -0.991 -4.552 1.00 0.00 C ATOM 40 C THR A 4 2.004 -2.254 -5.239 1.00 0.00 C ATOM 41 O THR A 4 1.696 -2.504 -6.403 1.00 0.00 O ATOM 42 CB THR A 4 2.583 0.024 -4.231 1.00 0.00 C ATOM 43 OG1 THR A 4 1.871 1.198 -3.849 1.00 0.00 O ATOM 44 CG2 THR A 4 3.366 0.451 -5.474 1.00 0.00 C ATOM 0 H THR A 4 1.416 -1.722 -2.589 1.00 0.00 H new ATOM 0 HA THR A 4 0.795 -0.533 -5.263 1.00 0.00 H new ATOM 0 HB THR A 4 3.269 -0.403 -3.499 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.508 1.907 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.134 1.171 -5.191 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.837 -0.422 -5.925 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.686 0.909 -6.193 1.00 0.00 H new ATOM 52 N GLY A 5 2.784 -3.019 -4.489 1.00 0.00 N ATOM 53 CA GLY A 5 3.351 -4.250 -5.011 1.00 0.00 C ATOM 54 C GLY A 5 4.875 -4.253 -4.878 1.00 0.00 C ATOM 55 O GLY A 5 5.514 -5.292 -5.036 1.00 0.00 O ATOM 0 H GLY A 5 3.036 -2.809 -3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.934 -5.102 -4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.074 -4.366 -6.059 1.00 0.00 H new ATOM 59 N LEU A 6 5.413 -3.077 -4.589 1.00 0.00 N ATOM 60 CA LEU A 6 6.850 -2.930 -4.434 1.00 0.00 C ATOM 61 C LEU A 6 7.358 -3.963 -3.425 1.00 0.00 C ATOM 62 O LEU A 6 8.207 -4.790 -3.753 1.00 0.00 O ATOM 63 CB LEU A 6 7.205 -1.487 -4.067 1.00 0.00 C ATOM 64 CG LEU A 6 8.597 -1.270 -3.470 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.688 -1.591 -4.493 1.00 0.00 C ATOM 66 CD2 LEU A 6 8.737 0.146 -2.908 1.00 0.00 C ATOM 0 H LEU A 6 4.880 -2.218 -4.458 1.00 0.00 H new ATOM 0 HA LEU A 6 7.357 -3.129 -5.378 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.116 -0.873 -4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.465 -1.122 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 6 8.724 -1.961 -2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.668 -1.429 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.600 -2.632 -4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.575 -0.942 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.735 0.274 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.582 0.871 -3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.993 0.303 -2.127 1.00 0.00 H new ATOM 78 N PRO A 7 6.802 -3.879 -2.187 1.00 0.00 N ATOM 79 CA PRO A 7 7.189 -4.796 -1.129 1.00 0.00 C ATOM 80 C PRO A 7 6.573 -6.180 -1.350 1.00 0.00 C ATOM 81 O PRO A 7 7.246 -7.196 -1.184 1.00 0.00 O ATOM 82 CB PRO A 7 6.719 -4.136 0.156 1.00 0.00 C ATOM 83 CG PRO A 7 5.681 -3.106 -0.260 1.00 0.00 C ATOM 84 CD PRO A 7 5.793 -2.913 -1.763 1.00 0.00 C ATOM 0 HA PRO A 7 8.264 -4.974 -1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.289 -4.870 0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.550 -3.663 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.680 -3.443 0.008 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.849 -2.163 0.260 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.839 -3.094 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.092 -1.894 -2.010 1.00 0.00 H new ATOM 92 N ASN A 8 5.301 -6.174 -1.721 1.00 0.00 N ATOM 93 CA ASN A 8 4.588 -7.415 -1.966 1.00 0.00 C ATOM 94 C ASN A 8 4.482 -8.205 -0.660 1.00 0.00 C ATOM 95 O ASN A 8 5.450 -8.830 -0.228 1.00 0.00 O ATOM 96 CB ASN A 8 5.328 -8.284 -2.985 1.00 0.00 C ATOM 97 CG ASN A 8 4.385 -9.309 -3.619 1.00 0.00 C ATOM 98 OD1 ASN A 8 3.788 -9.082 -4.659 1.00 0.00 O ATOM 99 ND2 ASN A 8 4.285 -10.446 -2.938 1.00 0.00 N ATOM 0 H ASN A 8 4.746 -5.329 -1.858 1.00 0.00 H new ATOM 0 HA ASN A 8 3.601 -7.165 -2.355 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.760 -7.652 -3.762 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.155 -8.799 -2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.681 -11.193 -3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.813 -10.571 -2.074 1.00 0.00 H new ATOM 106 N LYS A 9 3.299 -8.151 -0.066 1.00 0.00 N ATOM 107 CA LYS A 9 3.055 -8.853 1.182 1.00 0.00 C ATOM 108 C LYS A 9 1.747 -9.640 1.072 1.00 0.00 C ATOM 109 O LYS A 9 1.759 -10.832 0.770 1.00 0.00 O ATOM 110 CB LYS A 9 3.088 -7.878 2.361 1.00 0.00 C ATOM 111 CG LYS A 9 4.529 -7.535 2.748 1.00 0.00 C ATOM 112 CD LYS A 9 4.564 -6.424 3.798 1.00 0.00 C ATOM 113 CE LYS A 9 5.995 -6.166 4.275 1.00 0.00 C ATOM 114 NZ LYS A 9 6.025 -5.047 5.244 1.00 0.00 N ATOM 0 H LYS A 9 2.499 -7.631 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 9 3.848 -9.576 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.551 -6.966 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.573 -8.317 3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.026 -8.424 3.137 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.082 -7.221 1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.146 -5.509 3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.938 -6.701 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.398 -7.067 4.738 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.633 -5.933 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.003 -4.885 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.660 -4.185 4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.433 -5.283 6.066 1.00 0.00 H new ATOM 127 N LYS A 10 0.650 -8.940 1.323 1.00 0.00 N ATOM 128 CA LYS A 10 -0.663 -9.559 1.257 1.00 0.00 C ATOM 129 C LYS A 10 -1.733 -8.510 1.567 1.00 0.00 C ATOM 130 O LYS A 10 -2.556 -8.185 0.712 1.00 0.00 O ATOM 131 CB LYS A 10 -0.724 -10.787 2.167 1.00 0.00 C ATOM 132 CG LYS A 10 -0.989 -12.058 1.357 1.00 0.00 C ATOM 133 CD LYS A 10 -1.008 -13.291 2.263 1.00 0.00 C ATOM 134 CE LYS A 10 -1.296 -14.559 1.456 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.301 -15.746 2.340 1.00 0.00 N ATOM 0 H LYS A 10 0.644 -7.951 1.572 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.859 -9.928 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.215 -10.888 2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.510 -10.655 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.943 -11.970 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.219 -12.175 0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.048 -13.389 2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.766 -13.167 3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.260 -14.467 0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.543 -14.681 0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.498 -16.598 1.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.372 -15.841 2.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.036 -15.634 3.067 1.00 0.00 H new ATOM 148 N PRO A 11 -1.685 -7.994 2.824 1.00 0.00 N ATOM 149 CA PRO A 11 -2.639 -6.988 3.258 1.00 0.00 C ATOM 150 C PRO A 11 -2.312 -5.623 2.649 1.00 0.00 C ATOM 151 O PRO A 11 -1.210 -5.413 2.144 1.00 0.00 O ATOM 152 CB PRO A 11 -2.558 -6.997 4.775 1.00 0.00 C ATOM 153 CG PRO A 11 -1.238 -7.668 5.118 1.00 0.00 C ATOM 154 CD PRO A 11 -0.724 -8.354 3.863 1.00 0.00 C ATOM 0 HA PRO A 11 -3.655 -7.201 2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.596 -5.983 5.174 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.397 -7.542 5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.517 -6.932 5.473 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.375 -8.393 5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.280 -8.014 3.609 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.671 -9.435 3.996 1.00 0.00 H new ATOM 162 N ASN A 12 -3.289 -4.731 2.716 1.00 0.00 N ATOM 163 CA ASN A 12 -3.119 -3.393 2.177 1.00 0.00 C ATOM 164 C ASN A 12 -4.250 -2.496 2.684 1.00 0.00 C ATOM 165 O ASN A 12 -5.248 -2.298 1.993 1.00 0.00 O ATOM 166 CB ASN A 12 -3.173 -3.403 0.648 1.00 0.00 C ATOM 167 CG ASN A 12 -4.365 -4.221 0.147 1.00 0.00 C ATOM 168 OD1 ASN A 12 -5.469 -3.726 -0.010 1.00 0.00 O ATOM 169 ND2 ASN A 12 -4.082 -5.498 -0.093 1.00 0.00 N ATOM 0 H ASN A 12 -4.201 -4.909 3.136 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.147 -3.021 2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.247 -2.381 0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.248 -3.821 0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.811 -6.127 -0.430 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.136 -5.848 0.059 1.00 0.00 H new ATOM 176 N VAL A 13 -4.057 -1.977 3.888 1.00 0.00 N ATOM 177 CA VAL A 13 -5.048 -1.106 4.496 1.00 0.00 C ATOM 178 C VAL A 13 -5.227 0.140 3.627 1.00 0.00 C ATOM 179 O VAL A 13 -6.347 0.487 3.255 1.00 0.00 O ATOM 180 CB VAL A 13 -4.646 -0.779 5.935 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.328 0.504 6.417 1.00 0.00 C ATOM 182 CG2 VAL A 13 -4.954 -1.949 6.871 1.00 0.00 C ATOM 0 H VAL A 13 -3.228 -2.143 4.459 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.015 -1.607 4.549 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.569 -0.613 5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.025 0.714 7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.035 1.335 5.775 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.410 0.378 6.377 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.658 -1.689 7.887 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.023 -2.162 6.847 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.401 -2.830 6.546 1.00 0.00 H new ATOM 192 N PRO A 14 -4.076 0.797 3.319 1.00 0.00 N ATOM 193 CA PRO A 14 -4.095 1.997 2.501 1.00 0.00 C ATOM 194 C PRO A 14 -4.333 1.654 1.029 1.00 0.00 C ATOM 195 O PRO A 14 -4.173 0.504 0.623 1.00 0.00 O ATOM 196 CB PRO A 14 -2.750 2.662 2.746 1.00 0.00 C ATOM 197 CG PRO A 14 -1.851 1.581 3.324 1.00 0.00 C ATOM 198 CD PRO A 14 -2.732 0.415 3.742 1.00 0.00 C ATOM 0 HA PRO A 14 -4.911 2.671 2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.336 3.060 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.848 3.499 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.118 1.259 2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.294 1.964 4.179 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.415 -0.512 3.265 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.687 0.251 4.819 1.00 0.00 H new ATOM 206 N THR A 15 -4.711 2.672 0.270 1.00 0.00 N ATOM 207 CA THR A 15 -4.972 2.492 -1.148 1.00 0.00 C ATOM 208 C THR A 15 -3.686 2.681 -1.955 1.00 0.00 C ATOM 209 O THR A 15 -3.537 2.111 -3.035 1.00 0.00 O ATOM 210 CB THR A 15 -6.089 3.458 -1.549 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.554 2.951 -2.796 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.562 4.854 -1.887 1.00 0.00 C ATOM 0 H THR A 15 -4.843 3.624 0.610 1.00 0.00 H new ATOM 0 HA THR A 15 -5.307 1.477 -1.363 1.00 0.00 H new ATOM 0 HB THR A 15 -6.815 3.531 -0.739 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.281 3.517 -3.129 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.395 5.500 -2.165 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.053 5.271 -1.018 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.862 4.787 -2.719 1.00 0.00 H new ATOM 220 N ILE A 16 -2.789 3.484 -1.400 1.00 0.00 N ATOM 221 CA ILE A 16 -1.521 3.755 -2.055 1.00 0.00 C ATOM 222 C ILE A 16 -0.545 4.353 -1.039 1.00 0.00 C ATOM 223 O ILE A 16 -0.926 5.196 -0.229 1.00 0.00 O ATOM 224 CB ILE A 16 -1.733 4.630 -3.292 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.559 4.499 -4.264 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.991 6.085 -2.897 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.856 3.460 -5.347 1.00 0.00 C ATOM 0 H ILE A 16 -2.916 3.955 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.075 2.830 -2.420 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.623 4.276 -3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.357 5.465 -4.727 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.340 4.213 -3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.138 6.685 -3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.883 6.140 -2.273 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.135 6.468 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.005 3.387 -6.024 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.034 2.490 -4.882 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.741 3.761 -5.907 1.00 0.00 H new ATOM 239 N ARG A 17 0.695 3.892 -1.116 1.00 0.00 N ATOM 240 CA ARG A 17 1.728 4.370 -0.214 1.00 0.00 C ATOM 241 C ARG A 17 2.019 5.849 -0.476 1.00 0.00 C ATOM 242 O ARG A 17 2.574 6.537 0.379 1.00 0.00 O ATOM 243 CB ARG A 17 3.019 3.567 -0.379 1.00 0.00 C ATOM 244 CG ARG A 17 3.813 4.049 -1.595 1.00 0.00 C ATOM 245 CD ARG A 17 5.012 3.137 -1.865 1.00 0.00 C ATOM 246 NE ARG A 17 5.819 3.679 -2.980 1.00 0.00 N ATOM 247 CZ ARG A 17 6.736 4.660 -2.844 1.00 0.00 C ATOM 248 NH1 ARG A 17 6.970 5.216 -1.636 1.00 0.00 N ATOM 249 NH2 ARG A 17 7.401 5.068 -3.909 1.00 0.00 N ATOM 0 H ARG A 17 1.007 3.192 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 17 1.362 4.243 0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.629 3.663 0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.782 2.509 -0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.165 4.072 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.158 5.069 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.626 3.054 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.667 2.132 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 17 5.673 3.287 -3.910 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.452 4.895 -0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.665 5.957 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.219 4.643 -4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.097 5.808 -3.823 1.00 0.00 H new ATOM 262 N THR A 18 1.630 6.295 -1.661 1.00 0.00 N ATOM 263 CA THR A 18 1.842 7.679 -2.047 1.00 0.00 C ATOM 264 C THR A 18 1.053 8.615 -1.129 1.00 0.00 C ATOM 265 O THR A 18 1.405 9.784 -0.976 1.00 0.00 O ATOM 266 CB THR A 18 1.469 7.821 -3.524 1.00 0.00 C ATOM 267 OG1 THR A 18 2.310 6.881 -4.186 1.00 0.00 O ATOM 268 CG2 THR A 18 1.889 9.172 -4.107 1.00 0.00 C ATOM 0 H THR A 18 1.169 5.722 -2.367 1.00 0.00 H new ATOM 0 HA THR A 18 2.887 7.966 -1.932 1.00 0.00 H new ATOM 0 HB THR A 18 0.393 7.695 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.133 6.905 -5.150 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.601 9.221 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.396 9.974 -3.558 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.970 9.285 -4.022 1.00 0.00 H new ATOM 276 N ALA A 19 0.000 8.066 -0.540 1.00 0.00 N ATOM 277 CA ALA A 19 -0.841 8.837 0.359 1.00 0.00 C ATOM 278 C ALA A 19 -0.054 9.168 1.629 1.00 0.00 C ATOM 279 O ALA A 19 -0.110 10.293 2.123 1.00 0.00 O ATOM 280 CB ALA A 19 -2.123 8.056 0.654 1.00 0.00 C ATOM 0 H ALA A 19 -0.289 7.096 -0.668 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.133 9.780 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.754 8.634 1.329 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.659 7.872 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.870 7.104 1.121 1.00 0.00 H new ATOM 286 N LYS A 20 0.661 8.167 2.121 1.00 0.00 N ATOM 287 CA LYS A 20 1.458 8.338 3.324 1.00 0.00 C ATOM 288 C LYS A 20 2.571 9.352 3.053 1.00 0.00 C ATOM 289 O LYS A 20 2.914 10.149 3.925 1.00 0.00 O ATOM 290 CB LYS A 20 1.968 6.985 3.825 1.00 0.00 C ATOM 291 CG LYS A 20 0.848 6.196 4.508 1.00 0.00 C ATOM 292 CD LYS A 20 1.327 4.799 4.907 1.00 0.00 C ATOM 293 CE LYS A 20 0.293 4.096 5.789 1.00 0.00 C ATOM 294 NZ LYS A 20 0.729 2.716 6.099 1.00 0.00 N ATOM 0 H LYS A 20 0.705 7.235 1.709 1.00 0.00 H new ATOM 0 HA LYS A 20 0.847 8.742 4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.365 6.410 2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.789 7.138 4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.506 6.734 5.392 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.006 6.113 3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.511 4.205 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.275 4.874 5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.154 4.656 6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.672 4.074 5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.016 2.253 6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.839 2.180 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.639 2.744 6.602 1.00 0.00 H new ATOM 307 N VAL A 21 3.103 9.290 1.842 1.00 0.00 N ATOM 308 CA VAL A 21 4.170 10.193 1.446 1.00 0.00 C ATOM 309 C VAL A 21 3.618 11.617 1.351 1.00 0.00 C ATOM 310 O VAL A 21 4.273 12.570 1.772 1.00 0.00 O ATOM 311 CB VAL A 21 4.806 9.711 0.140 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.706 10.791 -0.463 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.581 8.410 0.357 1.00 0.00 C ATOM 0 H VAL A 21 2.815 8.628 1.121 1.00 0.00 H new ATOM 0 HA VAL A 21 4.962 10.200 2.195 1.00 0.00 H new ATOM 0 HB VAL A 21 4.004 9.510 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.145 10.423 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.115 11.683 -0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.500 11.038 0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.023 8.088 -0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.370 8.575 1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.902 7.639 0.721 1.00 0.00 H new ATOM 323 N GLN A 22 2.419 11.717 0.796 1.00 0.00 N ATOM 324 CA GLN A 22 1.772 13.009 0.641 1.00 0.00 C ATOM 325 C GLN A 22 1.400 13.583 2.009 1.00 0.00 C ATOM 326 O GLN A 22 1.488 14.791 2.223 1.00 0.00 O ATOM 327 CB GLN A 22 0.541 12.900 -0.261 1.00 0.00 C ATOM 328 CG GLN A 22 -0.054 14.280 -0.545 1.00 0.00 C ATOM 329 CD GLN A 22 -1.165 14.194 -1.594 1.00 0.00 C ATOM 330 OE1 GLN A 22 -0.996 14.557 -2.746 1.00 0.00 O ATOM 331 NE2 GLN A 22 -2.307 13.693 -1.132 1.00 0.00 N ATOM 0 H GLN A 22 1.879 10.925 0.448 1.00 0.00 H new ATOM 0 HA GLN A 22 2.474 13.691 0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.815 12.418 -1.199 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.208 12.268 0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.452 14.705 0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.729 14.953 -0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.381 13.408 -0.155 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.109 13.594 -1.754 1.00 0.00 H new TER 340 GLN A 22