USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 GLY N :NH3+ -165:sc= -0.0283 (180deg=-0.268) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0405) USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0706) USER MOD Single : A 16 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=-0.093) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -5.46! C(o=-5.5!,f=-7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.039 -9.071 -13.168 1.00 0.00 N ATOM 2 CA GLY A 1 -11.057 -7.983 -12.905 1.00 0.00 C ATOM 3 C GLY A 1 -11.611 -7.043 -11.839 1.00 0.00 C ATOM 4 O GLY A 1 -10.864 -6.512 -11.017 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.573 -9.840 -13.691 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.402 -9.437 -12.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.829 -8.697 -13.732 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.109 -8.407 -12.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.856 -7.431 -13.823 1.00 0.00 H new ATOM 10 N VAL A 2 -12.924 -6.845 -11.858 1.00 0.00 N ATOM 11 CA VAL A 2 -13.568 -5.967 -10.887 1.00 0.00 C ATOM 12 C VAL A 2 -13.247 -6.416 -9.465 1.00 0.00 C ATOM 13 O VAL A 2 -13.116 -5.594 -8.559 1.00 0.00 O ATOM 14 CB VAL A 2 -15.083 -5.978 -11.098 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.730 -4.902 -10.225 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.393 -5.694 -12.569 1.00 0.00 C ATOM 0 H VAL A 2 -13.560 -7.276 -12.529 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.189 -4.955 -11.031 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.480 -6.955 -10.823 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.809 -4.911 -10.376 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.509 -5.103 -9.177 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.333 -3.924 -10.499 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.472 -5.701 -12.721 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.995 -4.717 -12.843 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.933 -6.461 -13.192 1.00 0.00 H new ATOM 26 N VAL A 3 -13.120 -7.726 -9.279 1.00 0.00 N ATOM 27 CA VAL A 3 -12.811 -8.272 -7.962 1.00 0.00 C ATOM 28 C VAL A 3 -11.373 -7.949 -7.573 1.00 0.00 C ATOM 29 O VAL A 3 -11.097 -7.576 -6.434 1.00 0.00 O ATOM 30 CB VAL A 3 -13.011 -9.788 -7.967 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.973 -10.313 -6.529 1.00 0.00 C ATOM 32 CG2 VAL A 3 -14.367 -10.122 -8.593 1.00 0.00 C ATOM 0 H VAL A 3 -13.225 -8.424 -10.016 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.483 -7.819 -7.234 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.216 -10.256 -8.547 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.116 -11.394 -6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.008 -10.076 -6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.768 -9.844 -5.949 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.510 -11.203 -8.597 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.161 -9.653 -8.012 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.397 -9.749 -9.617 1.00 0.00 H new ATOM 42 N ASP A 4 -10.460 -8.096 -8.526 1.00 0.00 N ATOM 43 CA ASP A 4 -9.051 -7.818 -8.275 1.00 0.00 C ATOM 44 C ASP A 4 -8.846 -6.341 -7.958 1.00 0.00 C ATOM 45 O ASP A 4 -8.136 -5.987 -7.017 1.00 0.00 O ATOM 46 CB ASP A 4 -8.222 -8.212 -9.504 1.00 0.00 C ATOM 47 CG ASP A 4 -7.996 -7.006 -10.414 1.00 0.00 C ATOM 48 OD1 ASP A 4 -8.577 -6.981 -11.486 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.246 -6.127 -10.023 1.00 0.00 O ATOM 0 H ASP A 4 -10.669 -8.405 -9.475 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.724 -8.403 -7.416 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.262 -8.618 -9.186 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.734 -9.000 -10.057 1.00 0.00 H new ATOM 54 N ILE A 5 -9.467 -5.487 -8.760 1.00 0.00 N ATOM 55 CA ILE A 5 -9.349 -4.047 -8.575 1.00 0.00 C ATOM 56 C ILE A 5 -9.684 -3.649 -7.139 1.00 0.00 C ATOM 57 O ILE A 5 -9.078 -2.733 -6.584 1.00 0.00 O ATOM 58 CB ILE A 5 -10.293 -3.331 -9.538 1.00 0.00 C ATOM 59 CG1 ILE A 5 -9.976 -3.771 -10.980 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.138 -1.815 -9.373 1.00 0.00 C ATOM 61 CD1 ILE A 5 -9.220 -2.672 -11.717 1.00 0.00 C ATOM 0 H ILE A 5 -10.057 -5.766 -9.544 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.319 -3.756 -8.780 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.328 -3.593 -9.317 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.381 -4.684 -10.966 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.901 -4.002 -11.508 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.812 -1.303 -10.060 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.382 -1.534 -8.349 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.110 -1.528 -9.592 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.004 -2.998 -12.734 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.829 -1.769 -11.748 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.285 -2.462 -11.197 1.00 0.00 H new ATOM 73 N LEU A 6 -10.653 -4.338 -6.544 1.00 0.00 N ATOM 74 CA LEU A 6 -11.056 -4.037 -5.177 1.00 0.00 C ATOM 75 C LEU A 6 -9.890 -4.256 -4.212 1.00 0.00 C ATOM 76 O LEU A 6 -9.760 -3.552 -3.211 1.00 0.00 O ATOM 77 CB LEU A 6 -12.271 -4.905 -4.792 1.00 0.00 C ATOM 78 CG LEU A 6 -11.845 -6.122 -3.950 1.00 0.00 C ATOM 79 CD1 LEU A 6 -11.593 -5.704 -2.491 1.00 0.00 C ATOM 80 CD2 LEU A 6 -12.960 -7.174 -3.994 1.00 0.00 C ATOM 0 H LEU A 6 -11.169 -5.101 -6.983 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.345 -2.988 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.987 -4.304 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.779 -5.244 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.923 -6.535 -4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.293 -6.576 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.801 -4.956 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.506 -5.284 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.667 -8.040 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -13.878 -6.749 -3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.129 -7.482 -5.026 1.00 0.00 H new ATOM 92 N LYS A 7 -9.042 -5.232 -4.526 1.00 0.00 N ATOM 93 CA LYS A 7 -7.892 -5.530 -3.687 1.00 0.00 C ATOM 94 C LYS A 7 -6.825 -4.447 -3.857 1.00 0.00 C ATOM 95 O LYS A 7 -6.153 -4.068 -2.897 1.00 0.00 O ATOM 96 CB LYS A 7 -7.350 -6.924 -4.040 1.00 0.00 C ATOM 97 CG LYS A 7 -5.825 -6.999 -3.865 1.00 0.00 C ATOM 98 CD LYS A 7 -5.135 -6.630 -5.188 1.00 0.00 C ATOM 99 CE LYS A 7 -3.762 -6.014 -4.906 1.00 0.00 C ATOM 100 NZ LYS A 7 -2.863 -7.051 -4.327 1.00 0.00 N ATOM 0 H LYS A 7 -9.131 -5.825 -5.351 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.189 -5.537 -2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.827 -7.672 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.611 -7.166 -5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.506 -6.319 -3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.533 -8.004 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.024 -7.518 -5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.752 -5.925 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.333 -5.618 -5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.862 -5.177 -4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.899 -6.669 -4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.209 -7.323 -3.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.853 -7.886 -4.946 1.00 0.00 H new ATOM 114 N GLY A 8 -6.679 -3.953 -5.083 1.00 0.00 N ATOM 115 CA GLY A 8 -5.695 -2.915 -5.367 1.00 0.00 C ATOM 116 C GLY A 8 -5.815 -1.762 -4.376 1.00 0.00 C ATOM 117 O GLY A 8 -4.895 -0.956 -4.232 1.00 0.00 O ATOM 0 H GLY A 8 -7.226 -4.253 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.691 -3.337 -5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.836 -2.543 -6.382 1.00 0.00 H new ATOM 121 N ALA A 9 -6.953 -1.688 -3.693 1.00 0.00 N ATOM 122 CA ALA A 9 -7.180 -0.627 -2.717 1.00 0.00 C ATOM 123 C ALA A 9 -6.203 -0.751 -1.553 1.00 0.00 C ATOM 124 O ALA A 9 -5.517 0.209 -1.200 1.00 0.00 O ATOM 125 CB ALA A 9 -8.615 -0.698 -2.192 1.00 0.00 C ATOM 0 H ALA A 9 -7.727 -2.344 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.021 0.333 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.776 0.097 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.312 -0.578 -3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.781 -1.664 -1.716 1.00 0.00 H new ATOM 131 N ALA A 10 -6.146 -1.938 -0.959 1.00 0.00 N ATOM 132 CA ALA A 10 -5.250 -2.177 0.167 1.00 0.00 C ATOM 133 C ALA A 10 -3.799 -1.935 -0.241 1.00 0.00 C ATOM 134 O ALA A 10 -2.969 -1.550 0.582 1.00 0.00 O ATOM 135 CB ALA A 10 -5.408 -3.614 0.665 1.00 0.00 C ATOM 0 H ALA A 10 -6.705 -2.745 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.511 -1.485 0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.735 -3.784 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.437 -3.777 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.164 -4.307 -0.140 1.00 0.00 H new ATOM 141 N LYS A 11 -3.502 -2.168 -1.515 1.00 0.00 N ATOM 142 CA LYS A 11 -2.148 -1.975 -2.021 1.00 0.00 C ATOM 143 C LYS A 11 -1.715 -0.520 -1.873 1.00 0.00 C ATOM 144 O LYS A 11 -0.555 -0.235 -1.574 1.00 0.00 O ATOM 145 CB LYS A 11 -2.079 -2.384 -3.495 1.00 0.00 C ATOM 146 CG LYS A 11 -0.621 -2.629 -3.892 1.00 0.00 C ATOM 147 CD LYS A 11 -0.559 -3.062 -5.359 1.00 0.00 C ATOM 148 CE LYS A 11 0.809 -3.681 -5.655 1.00 0.00 C ATOM 149 NZ LYS A 11 0.842 -5.081 -5.145 1.00 0.00 N ATOM 0 H LYS A 11 -4.175 -2.488 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.472 -2.600 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.668 -3.286 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.510 -1.602 -4.120 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.035 -1.722 -3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.184 -3.398 -3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.349 -3.783 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.729 -2.204 -6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.001 -3.669 -6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.596 -3.092 -5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.776 -5.278 -4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.108 -5.203 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.665 -5.741 -5.929 1.00 0.00 H new ATOM 163 N ASP A 12 -2.652 0.399 -2.086 1.00 0.00 N ATOM 164 CA ASP A 12 -2.350 1.822 -1.974 1.00 0.00 C ATOM 165 C ASP A 12 -1.829 2.151 -0.579 1.00 0.00 C ATOM 166 O ASP A 12 -0.816 2.835 -0.431 1.00 0.00 O ATOM 167 CB ASP A 12 -3.605 2.650 -2.261 1.00 0.00 C ATOM 168 CG ASP A 12 -3.318 4.129 -2.025 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.143 4.842 -3.001 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.277 4.528 -0.874 1.00 0.00 O ATOM 0 H ASP A 12 -3.618 0.187 -2.335 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.580 2.068 -2.705 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.927 2.493 -3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.422 2.322 -1.618 1.00 0.00 H new ATOM 175 N ILE A 13 -2.523 1.657 0.441 1.00 0.00 N ATOM 176 CA ILE A 13 -2.115 1.905 1.819 1.00 0.00 C ATOM 177 C ILE A 13 -0.885 1.073 2.167 1.00 0.00 C ATOM 178 O ILE A 13 0.071 1.578 2.757 1.00 0.00 O ATOM 179 CB ILE A 13 -3.258 1.560 2.778 1.00 0.00 C ATOM 180 CG1 ILE A 13 -4.438 2.519 2.545 1.00 0.00 C ATOM 181 CG2 ILE A 13 -2.766 1.695 4.223 1.00 0.00 C ATOM 182 CD1 ILE A 13 -5.420 1.902 1.545 1.00 0.00 C ATOM 0 H ILE A 13 -3.363 1.087 0.341 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.868 2.962 1.921 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.586 0.536 2.597 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.945 2.722 3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.073 3.474 2.168 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -3.578 1.450 4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.933 1.012 4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.437 2.719 4.401 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.253 2.586 1.384 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.910 1.722 0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.796 0.958 1.940 1.00 0.00 H new ATOM 194 N ALA A 14 -0.916 -0.202 1.795 1.00 0.00 N ATOM 195 CA ALA A 14 0.203 -1.096 2.071 1.00 0.00 C ATOM 196 C ALA A 14 1.508 -0.496 1.558 1.00 0.00 C ATOM 197 O ALA A 14 2.467 -0.336 2.312 1.00 0.00 O ATOM 198 CB ALA A 14 -0.036 -2.453 1.406 1.00 0.00 C ATOM 0 H ALA A 14 -1.698 -0.637 1.305 1.00 0.00 H new ATOM 0 HA ALA A 14 0.279 -1.230 3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.804 -3.115 1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.952 -2.894 1.798 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.130 -2.319 0.328 1.00 0.00 H new ATOM 204 N GLY A 15 1.538 -0.165 0.271 1.00 0.00 N ATOM 205 CA GLY A 15 2.732 0.417 -0.328 1.00 0.00 C ATOM 206 C GLY A 15 3.089 1.737 0.348 1.00 0.00 C ATOM 207 O GLY A 15 4.248 1.980 0.686 1.00 0.00 O ATOM 0 H GLY A 15 0.756 -0.289 -0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.566 -0.280 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.567 0.582 -1.393 1.00 0.00 H new ATOM 211 N HIS A 16 2.086 2.584 0.544 1.00 0.00 N ATOM 212 CA HIS A 16 2.302 3.877 1.182 1.00 0.00 C ATOM 213 C HIS A 16 2.941 3.701 2.556 1.00 0.00 C ATOM 214 O HIS A 16 3.646 4.585 3.042 1.00 0.00 O ATOM 215 CB HIS A 16 0.977 4.613 1.326 1.00 0.00 C ATOM 216 CG HIS A 16 1.216 5.972 1.923 1.00 0.00 C ATOM 217 ND1 HIS A 16 2.132 6.865 1.387 1.00 0.00 N ATOM 218 CD2 HIS A 16 0.665 6.608 3.009 1.00 0.00 C ATOM 219 CE1 HIS A 16 2.105 7.977 2.144 1.00 0.00 C ATOM 220 NE2 HIS A 16 1.228 7.873 3.147 1.00 0.00 N ATOM 0 H HIS A 16 1.120 2.401 0.272 1.00 0.00 H new ATOM 0 HA HIS A 16 2.976 4.460 0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.497 4.712 0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.299 4.041 1.959 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.091 6.190 3.657 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.718 8.848 1.963 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.017 8.571 3.860 1.00 0.00 H new ATOM 228 N LEU A 17 2.687 2.554 3.178 1.00 0.00 N ATOM 229 CA LEU A 17 3.241 2.273 4.498 1.00 0.00 C ATOM 230 C LEU A 17 4.753 2.081 4.415 1.00 0.00 C ATOM 231 O LEU A 17 5.486 2.453 5.330 1.00 0.00 O ATOM 232 CB LEU A 17 2.592 1.014 5.078 1.00 0.00 C ATOM 233 CG LEU A 17 2.960 0.875 6.560 1.00 0.00 C ATOM 234 CD1 LEU A 17 2.303 1.998 7.376 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.471 -0.483 7.073 1.00 0.00 C ATOM 0 H LEU A 17 2.106 1.809 2.793 1.00 0.00 H new ATOM 0 HA LEU A 17 3.031 3.121 5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.509 1.068 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.926 0.135 4.527 1.00 0.00 H new ATOM 0 HG LEU A 17 4.042 0.946 6.670 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.571 1.889 8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.651 2.964 7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.220 1.939 7.270 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.730 -0.588 8.127 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.389 -0.548 6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.946 -1.280 6.501 1.00 0.00 H new ATOM 247 N ALA A 18 5.211 1.500 3.310 1.00 0.00 N ATOM 248 CA ALA A 18 6.638 1.265 3.119 1.00 0.00 C ATOM 249 C ALA A 18 7.407 2.582 3.171 1.00 0.00 C ATOM 250 O ALA A 18 8.558 2.623 3.605 1.00 0.00 O ATOM 251 CB ALA A 18 6.881 0.583 1.772 1.00 0.00 C ATOM 0 H ALA A 18 4.621 1.186 2.540 1.00 0.00 H new ATOM 0 HA ALA A 18 6.991 0.617 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.949 0.412 1.638 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.355 -0.371 1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.513 1.222 0.969 1.00 0.00 H new ATOM 257 N SER A 19 6.761 3.656 2.727 1.00 0.00 N ATOM 258 CA SER A 19 7.394 4.970 2.729 1.00 0.00 C ATOM 259 C SER A 19 7.860 5.335 4.135 1.00 0.00 C ATOM 260 O SER A 19 8.917 5.940 4.313 1.00 0.00 O ATOM 261 CB SER A 19 6.407 6.025 2.227 1.00 0.00 C ATOM 262 OG SER A 19 7.051 7.291 2.191 1.00 0.00 O ATOM 0 H SER A 19 5.808 3.643 2.364 1.00 0.00 H new ATOM 0 HA SER A 19 8.259 4.939 2.067 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.047 5.759 1.233 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.536 6.066 2.881 1.00 0.00 H new ATOM 0 HG SER A 19 6.422 7.969 1.868 1.00 0.00 H new ATOM 268 N LYS A 20 7.062 4.961 5.130 1.00 0.00 N ATOM 269 CA LYS A 20 7.400 5.252 6.519 1.00 0.00 C ATOM 270 C LYS A 20 8.692 4.540 6.913 1.00 0.00 C ATOM 271 O LYS A 20 9.627 5.161 7.418 1.00 0.00 O ATOM 272 CB LYS A 20 6.254 4.807 7.436 1.00 0.00 C ATOM 273 CG LYS A 20 5.718 6.002 8.234 1.00 0.00 C ATOM 274 CD LYS A 20 4.890 6.913 7.316 1.00 0.00 C ATOM 275 CE LYS A 20 3.443 6.413 7.254 1.00 0.00 C ATOM 276 NZ LYS A 20 2.609 7.402 6.516 1.00 0.00 N ATOM 0 H LYS A 20 6.183 4.459 5.002 1.00 0.00 H new ATOM 0 HA LYS A 20 7.549 6.326 6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.452 4.369 6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.605 4.033 8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.104 5.651 9.063 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.546 6.563 8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.914 7.937 7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.323 6.926 6.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.403 5.444 6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.052 6.271 8.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.626 7.064 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.639 8.318 7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.978 7.516 5.551 1.00 0.00 H new ATOM 290 N VAL A 21 8.733 3.233 6.680 1.00 0.00 N ATOM 291 CA VAL A 21 9.911 2.444 7.016 1.00 0.00 C ATOM 292 C VAL A 21 11.124 2.931 6.228 1.00 0.00 C ATOM 293 O VAL A 21 12.250 2.901 6.723 1.00 0.00 O ATOM 294 CB VAL A 21 9.656 0.969 6.703 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.843 0.132 7.182 1.00 0.00 C ATOM 296 CG2 VAL A 21 8.386 0.509 7.423 1.00 0.00 C ATOM 0 H VAL A 21 7.969 2.701 6.263 1.00 0.00 H new ATOM 0 HA VAL A 21 10.113 2.560 8.081 1.00 0.00 H new ATOM 0 HB VAL A 21 9.533 0.842 5.627 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.661 -0.919 6.959 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.749 0.460 6.672 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.967 0.258 8.258 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.202 -0.542 7.201 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.511 0.636 8.498 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.539 1.105 7.083 1.00 0.00 H new ATOM 306 N MET A 22 10.885 3.376 4.998 1.00 0.00 N ATOM 307 CA MET A 22 11.965 3.863 4.148 1.00 0.00 C ATOM 308 C MET A 22 12.594 5.122 4.740 1.00 0.00 C ATOM 309 O MET A 22 13.817 5.236 4.824 1.00 0.00 O ATOM 310 CB MET A 22 11.422 4.169 2.747 1.00 0.00 C ATOM 311 CG MET A 22 12.491 3.855 1.695 1.00 0.00 C ATOM 312 SD MET A 22 14.029 4.707 2.129 1.00 0.00 S ATOM 313 CE MET A 22 15.084 3.934 0.880 1.00 0.00 C ATOM 0 H MET A 22 9.960 3.409 4.570 1.00 0.00 H new ATOM 0 HA MET A 22 12.730 3.089 4.084 1.00 0.00 H new ATOM 0 HB2 MET A 22 10.527 3.577 2.557 1.00 0.00 H new ATOM 0 HB3 MET A 22 11.131 5.217 2.681 1.00 0.00 H new ATOM 0 HG2 MET A 22 12.660 2.780 1.642 1.00 0.00 H new ATOM 0 HG3 MET A 22 12.152 4.173 0.709 1.00 0.00 H new ATOM 0 HE1 MET A 22 16.098 4.323 0.969 1.00 0.00 H new ATOM 0 HE2 MET A 22 15.095 2.854 1.030 1.00 0.00 H new ATOM 0 HE3 MET A 22 14.696 4.158 -0.114 1.00 0.00 H new ATOM 323 N ASN A 23 11.749 6.065 5.142 1.00 0.00 N ATOM 324 CA ASN A 23 12.227 7.313 5.716 1.00 0.00 C ATOM 325 C ASN A 23 13.072 7.050 6.962 1.00 0.00 C ATOM 326 O ASN A 23 14.102 7.693 7.171 1.00 0.00 O ATOM 327 CB ASN A 23 11.028 8.205 6.060 1.00 0.00 C ATOM 328 CG ASN A 23 10.628 8.035 7.526 1.00 0.00 C ATOM 329 OD1 ASN A 23 9.570 7.481 7.821 1.00 0.00 O ATOM 330 ND2 ASN A 23 11.416 8.485 8.464 1.00 0.00 N ATOM 0 H ASN A 23 10.734 5.988 5.081 1.00 0.00 H new ATOM 0 HA ASN A 23 12.858 7.820 4.986 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.277 9.248 5.865 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.185 7.953 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.155 8.378 9.444 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.293 8.944 8.217 1.00 0.00 H new ATOM 337 N LYS A 24 12.630 6.106 7.785 1.00 0.00 N ATOM 338 CA LYS A 24 13.355 5.774 9.006 1.00 0.00 C ATOM 339 C LYS A 24 14.656 5.051 8.676 1.00 0.00 C ATOM 340 O LYS A 24 15.745 5.550 8.960 1.00 0.00 O ATOM 341 CB LYS A 24 12.489 4.893 9.905 1.00 0.00 C ATOM 342 CG LYS A 24 12.970 5.000 11.359 1.00 0.00 C ATOM 343 CD LYS A 24 12.327 6.222 12.035 1.00 0.00 C ATOM 344 CE LYS A 24 11.080 5.785 12.806 1.00 0.00 C ATOM 345 NZ LYS A 24 10.493 6.959 13.510 1.00 0.00 N ATOM 0 H LYS A 24 11.781 5.561 7.632 1.00 0.00 H new ATOM 0 HA LYS A 24 13.592 6.700 9.530 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.446 5.200 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.539 3.857 9.571 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.710 4.093 11.905 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.056 5.088 11.386 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.040 6.692 12.713 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.061 6.967 11.285 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.349 5.355 12.122 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.338 5.008 13.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.645 6.661 14.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.191 7.350 14.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.232 7.686 12.814 1.00 0.00 H new ATOM 359 N LEU A 25 14.535 3.871 8.077 1.00 0.00 N ATOM 360 CA LEU A 25 15.708 3.086 7.713 1.00 0.00 C ATOM 361 C LEU A 25 15.338 1.993 6.715 1.00 0.00 C ATOM 362 O LEU A 25 16.105 1.699 5.798 1.00 0.00 O ATOM 363 CB LEU A 25 16.328 2.460 8.968 1.00 0.00 C ATOM 364 CG LEU A 25 15.366 1.418 9.570 1.00 0.00 C ATOM 365 CD1 LEU A 25 15.824 0.006 9.191 1.00 0.00 C ATOM 366 CD2 LEU A 25 15.359 1.547 11.096 1.00 0.00 C ATOM 0 H LEU A 25 13.643 3.440 7.835 1.00 0.00 H new ATOM 0 HA LEU A 25 16.435 3.749 7.245 1.00 0.00 H new ATOM 0 HB2 LEU A 25 17.278 1.987 8.717 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.542 3.236 9.703 1.00 0.00 H new ATOM 0 HG LEU A 25 14.364 1.594 9.179 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.140 -0.726 9.620 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.830 -0.095 8.106 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.828 -0.167 9.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.678 0.809 11.520 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.365 1.376 11.480 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.029 2.548 11.375 1.00 0.00 H new HETATM 378 N NH2 A 26 14.199 1.368 6.837 1.00 0.00 N TER 381 NH2 A 26