USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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+ 130:sc= 0.034 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0431 (180deg=-0.246) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0913 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.034 -8.968 -6.060 1.00 0.00 N ATOM 2 CA GLY A 1 -26.897 -9.900 -6.249 1.00 0.00 C ATOM 3 C GLY A 1 -25.959 -9.448 -7.348 1.00 0.00 C ATOM 4 O GLY A 1 -26.376 -8.770 -8.293 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.925 -9.504 -6.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.927 -8.469 -5.154 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.049 -8.277 -6.837 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.343 -9.987 -5.315 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.280 -10.893 -6.487 1.00 0.00 H new ATOM 8 N TYR A 2 -24.692 -9.827 -7.236 1.00 0.00 N ATOM 9 CA TYR A 2 -23.689 -9.464 -8.230 1.00 0.00 C ATOM 10 C TYR A 2 -22.788 -10.646 -8.530 1.00 0.00 C ATOM 11 O TYR A 2 -22.298 -11.310 -7.613 1.00 0.00 O ATOM 12 CB TYR A 2 -22.841 -8.287 -7.739 1.00 0.00 C ATOM 13 CG TYR A 2 -21.609 -8.026 -8.579 1.00 0.00 C ATOM 14 CD1 TYR A 2 -21.713 -7.680 -9.920 1.00 0.00 C ATOM 15 CD2 TYR A 2 -20.341 -8.140 -8.029 1.00 0.00 C ATOM 16 CE1 TYR A 2 -20.588 -7.452 -10.687 1.00 0.00 C ATOM 17 CE2 TYR A 2 -19.209 -7.912 -8.788 1.00 0.00 C ATOM 18 CZ TYR A 2 -19.339 -7.571 -10.117 1.00 0.00 C ATOM 19 OH TYR A 2 -18.216 -7.347 -10.879 1.00 0.00 O ATOM 0 H TYR A 2 -24.333 -10.388 -6.463 1.00 0.00 H new ATOM 0 HA TYR A 2 -24.210 -9.170 -9.141 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -23.457 -7.388 -7.727 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -22.534 -8.477 -6.711 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -22.690 -7.588 -10.370 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -20.236 -8.412 -6.989 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -20.686 -7.182 -11.728 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -18.229 -8.000 -8.343 1.00 0.00 H new ATOM 0 HH TYR A 2 -17.416 -7.471 -10.327 1.00 0.00 H new ATOM 29 N ILE A 3 -22.557 -10.896 -9.810 1.00 0.00 N ATOM 30 CA ILE A 3 -21.691 -11.990 -10.220 1.00 0.00 C ATOM 31 C ILE A 3 -20.355 -11.439 -10.716 1.00 0.00 C ATOM 32 O ILE A 3 -20.292 -10.831 -11.783 1.00 0.00 O ATOM 33 CB ILE A 3 -22.344 -12.853 -11.328 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.734 -13.319 -10.895 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.474 -14.055 -11.659 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.730 -14.228 -9.679 1.00 0.00 C ATOM 0 H ILE A 3 -22.956 -10.358 -10.580 1.00 0.00 H new ATOM 0 HA ILE A 3 -21.527 -12.627 -9.351 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.441 -12.237 -12.222 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -24.348 -12.445 -10.680 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.205 -13.843 -11.726 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.952 -14.647 -12.440 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.500 -13.714 -12.008 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.345 -14.668 -10.767 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.753 -14.515 -9.436 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.144 -15.122 -9.895 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.290 -13.701 -8.832 1.00 0.00 H new ATOM 48 N PRO A 4 -19.271 -11.627 -9.935 1.00 0.00 N ATOM 49 CA PRO A 4 -17.934 -11.130 -10.299 1.00 0.00 C ATOM 50 C PRO A 4 -17.362 -11.812 -11.536 1.00 0.00 C ATOM 51 O PRO A 4 -17.957 -12.749 -12.078 1.00 0.00 O ATOM 52 CB PRO A 4 -17.076 -11.465 -9.073 1.00 0.00 C ATOM 53 CG PRO A 4 -17.800 -12.574 -8.384 1.00 0.00 C ATOM 54 CD PRO A 4 -19.263 -12.318 -8.628 1.00 0.00 C ATOM 0 HA PRO A 4 -17.962 -10.069 -10.548 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -16.072 -11.772 -9.366 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.967 -10.599 -8.420 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.500 -13.544 -8.782 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.577 -12.584 -7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.834 -13.246 -8.659 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.700 -11.701 -7.843 1.00 0.00 H new ATOM 62 N ARG A 5 -16.196 -11.344 -11.976 1.00 0.00 N ATOM 63 CA ARG A 5 -15.544 -11.921 -13.140 1.00 0.00 C ATOM 64 C ARG A 5 -15.007 -13.306 -12.794 1.00 0.00 C ATOM 65 O ARG A 5 -14.195 -13.450 -11.874 1.00 0.00 O ATOM 66 CB ARG A 5 -14.402 -11.025 -13.632 1.00 0.00 C ATOM 67 CG ARG A 5 -13.883 -11.413 -15.008 1.00 0.00 C ATOM 68 CD ARG A 5 -14.901 -11.095 -16.099 1.00 0.00 C ATOM 69 NE ARG A 5 -14.532 -11.661 -17.404 1.00 0.00 N ATOM 70 CZ ARG A 5 -13.473 -11.279 -18.127 1.00 0.00 C ATOM 71 NH1 ARG A 5 -12.685 -10.301 -17.697 1.00 0.00 N ATOM 72 NH2 ARG A 5 -13.209 -11.868 -19.288 1.00 0.00 N ATOM 0 H ARG A 5 -15.689 -10.571 -11.544 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.279 -12.004 -13.941 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.747 -9.991 -13.660 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.581 -11.068 -12.916 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.953 -10.882 -15.210 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.652 -12.478 -15.024 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.876 -11.481 -15.803 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.001 -10.014 -16.192 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.125 -12.398 -17.786 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.885 -9.837 -16.811 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.879 -10.014 -18.252 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.814 -12.614 -19.631 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.401 -11.574 -19.837 1.00 0.00 H new ATOM 86 N ALA A 6 -15.478 -14.313 -13.517 1.00 0.00 N ATOM 87 CA ALA A 6 -15.066 -15.690 -13.279 1.00 0.00 C ATOM 88 C ALA A 6 -13.628 -15.933 -13.701 1.00 0.00 C ATOM 89 O ALA A 6 -13.295 -15.850 -14.884 1.00 0.00 O ATOM 90 CB ALA A 6 -15.991 -16.650 -14.008 1.00 0.00 C ATOM 0 H ALA A 6 -16.149 -14.201 -14.277 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.131 -15.869 -12.206 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.672 -17.675 -13.821 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.011 -16.517 -13.648 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.955 -16.448 -15.078 1.00 0.00 H new ATOM 96 N PRO A 7 -12.756 -16.260 -12.737 1.00 0.00 N ATOM 97 CA PRO A 7 -11.353 -16.543 -13.007 1.00 0.00 C ATOM 98 C PRO A 7 -11.160 -17.999 -13.411 1.00 0.00 C ATOM 99 O PRO A 7 -10.385 -18.736 -12.797 1.00 0.00 O ATOM 100 CB PRO A 7 -10.681 -16.254 -11.666 1.00 0.00 C ATOM 101 CG PRO A 7 -11.724 -16.540 -10.632 1.00 0.00 C ATOM 102 CD PRO A 7 -13.074 -16.399 -11.300 1.00 0.00 C ATOM 0 HA PRO A 7 -10.945 -15.954 -13.828 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.802 -16.883 -11.523 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.345 -15.219 -11.610 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.599 -17.545 -10.228 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.635 -15.847 -9.795 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.703 -17.269 -11.114 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.614 -15.529 -10.926 1.00 0.00 H new ATOM 110 N ARG A 8 -11.912 -18.411 -14.421 1.00 0.00 N ATOM 111 CA ARG A 8 -11.880 -19.773 -14.903 1.00 0.00 C ATOM 112 C ARG A 8 -10.845 -19.980 -15.984 1.00 0.00 C ATOM 113 O ARG A 8 -11.144 -20.263 -17.145 1.00 0.00 O ATOM 114 CB ARG A 8 -13.252 -20.175 -15.375 1.00 0.00 C ATOM 115 CG ARG A 8 -13.901 -19.211 -16.358 1.00 0.00 C ATOM 116 CD ARG A 8 -15.255 -19.730 -16.815 1.00 0.00 C ATOM 117 NE ARG A 8 -15.152 -21.028 -17.488 1.00 0.00 N ATOM 118 CZ ARG A 8 -14.690 -21.192 -18.727 1.00 0.00 C ATOM 119 NH1 ARG A 8 -14.405 -20.133 -19.478 1.00 0.00 N ATOM 120 NH2 ARG A 8 -14.567 -22.414 -19.225 1.00 0.00 N ATOM 0 H ARG A 8 -12.560 -17.806 -14.926 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.584 -20.415 -14.074 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.186 -21.157 -15.842 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.903 -20.278 -14.507 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.021 -18.234 -15.890 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.250 -19.073 -17.221 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.917 -19.821 -15.954 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.710 -19.007 -17.492 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.453 -21.857 -16.976 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.540 -19.193 -19.106 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.051 -20.260 -20.426 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.825 -23.223 -18.660 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.214 -22.545 -20.173 1.00 0.00 H new ATOM 134 N ASP A 9 -9.624 -19.864 -15.558 1.00 0.00 N ATOM 135 CA ASP A 9 -8.469 -20.057 -16.413 1.00 0.00 C ATOM 136 C ASP A 9 -7.981 -21.502 -16.297 1.00 0.00 C ATOM 137 O ASP A 9 -6.936 -21.792 -15.713 1.00 0.00 O ATOM 138 CB ASP A 9 -7.368 -19.043 -16.054 1.00 0.00 C ATOM 139 CG ASP A 9 -6.860 -19.164 -14.632 1.00 0.00 C ATOM 140 OD1 ASP A 9 -7.663 -19.004 -13.694 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.651 -19.393 -14.454 1.00 0.00 O ATOM 0 H ASP A 9 -9.388 -19.629 -14.594 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.744 -19.880 -17.453 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.531 -19.172 -16.740 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.753 -18.035 -16.207 1.00 0.00 H new ATOM 146 N GLY A 10 -8.787 -22.415 -16.825 1.00 0.00 N ATOM 147 CA GLY A 10 -8.469 -23.830 -16.752 1.00 0.00 C ATOM 148 C GLY A 10 -8.909 -24.413 -15.427 1.00 0.00 C ATOM 149 O GLY A 10 -8.408 -25.443 -14.982 1.00 0.00 O ATOM 0 H GLY A 10 -9.661 -22.200 -17.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.960 -24.360 -17.568 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.396 -23.973 -16.879 1.00 0.00 H new ATOM 153 N GLN A 11 -9.857 -23.728 -14.804 1.00 0.00 N ATOM 154 CA GLN A 11 -10.411 -24.091 -13.535 1.00 0.00 C ATOM 155 C GLN A 11 -11.890 -23.746 -13.573 1.00 0.00 C ATOM 156 O GLN A 11 -12.262 -22.584 -13.705 1.00 0.00 O ATOM 157 CB GLN A 11 -9.703 -23.323 -12.430 1.00 0.00 C ATOM 158 CG GLN A 11 -8.214 -23.609 -12.323 1.00 0.00 C ATOM 159 CD GLN A 11 -7.514 -22.683 -11.355 1.00 0.00 C ATOM 160 OE1 GLN A 11 -7.784 -22.707 -10.154 1.00 0.00 O ATOM 161 NE2 GLN A 11 -6.621 -21.855 -11.871 1.00 0.00 N ATOM 0 H GLN A 11 -10.266 -22.878 -15.192 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.281 -25.155 -13.336 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.845 -22.255 -12.598 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.176 -23.562 -11.477 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.068 -24.641 -12.004 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.757 -23.512 -13.308 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.430 -21.871 -12.873 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.123 -21.201 -11.267 1.00 0.00 H new ATOM 170 N ALA A 12 -12.719 -24.760 -13.505 1.00 0.00 N ATOM 171 CA ALA A 12 -14.164 -24.583 -13.586 1.00 0.00 C ATOM 172 C ALA A 12 -14.740 -23.980 -12.320 1.00 0.00 C ATOM 173 O ALA A 12 -14.445 -24.435 -11.219 1.00 0.00 O ATOM 174 CB ALA A 12 -14.853 -25.905 -13.889 1.00 0.00 C ATOM 0 H ALA A 12 -12.421 -25.729 -13.393 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.351 -23.884 -14.401 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.930 -25.749 -13.945 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -14.493 -26.293 -14.842 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.630 -26.621 -13.098 1.00 0.00 H new ATOM 180 N TYR A 13 -15.585 -22.972 -12.488 1.00 0.00 N ATOM 181 CA TYR A 13 -16.226 -22.325 -11.358 1.00 0.00 C ATOM 182 C TYR A 13 -17.740 -22.494 -11.422 1.00 0.00 C ATOM 183 O TYR A 13 -18.378 -22.108 -12.403 1.00 0.00 O ATOM 184 CB TYR A 13 -15.861 -20.835 -11.282 1.00 0.00 C ATOM 185 CG TYR A 13 -14.559 -20.542 -10.575 1.00 0.00 C ATOM 186 CD1 TYR A 13 -14.530 -20.354 -9.209 1.00 0.00 C ATOM 187 CD2 TYR A 13 -13.369 -20.442 -11.264 1.00 0.00 C ATOM 188 CE1 TYR A 13 -13.368 -20.069 -8.539 1.00 0.00 C ATOM 189 CE2 TYR A 13 -12.192 -20.163 -10.604 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.195 -19.974 -9.242 1.00 0.00 C ATOM 191 OH TYR A 13 -11.018 -19.688 -8.594 1.00 0.00 O ATOM 0 H TYR A 13 -15.841 -22.587 -13.397 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.858 -22.810 -10.454 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.807 -20.435 -12.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.664 -20.303 -10.772 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -15.451 -20.434 -8.650 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.359 -20.584 -12.335 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.377 -19.921 -7.469 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.267 -20.093 -11.157 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.285 -19.659 -9.244 1.00 0.00 H new ATOM 201 N VAL A 14 -18.308 -23.056 -10.361 1.00 0.00 N ATOM 202 CA VAL A 14 -19.743 -23.253 -10.278 1.00 0.00 C ATOM 203 C VAL A 14 -20.387 -21.976 -9.769 1.00 0.00 C ATOM 204 O VAL A 14 -19.728 -21.144 -9.138 1.00 0.00 O ATOM 205 CB VAL A 14 -20.102 -24.466 -9.381 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.362 -24.408 -8.059 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.600 -24.598 -9.140 1.00 0.00 C ATOM 0 H VAL A 14 -17.791 -23.383 -9.545 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.130 -23.479 -11.272 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.783 -25.353 -9.927 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.634 -25.271 -7.452 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.288 -24.418 -8.243 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.632 -23.493 -7.531 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.792 -25.464 -8.506 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.970 -23.699 -8.648 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.112 -24.726 -10.094 1.00 0.00 H new ATOM 217 N ARG A 15 -21.656 -21.811 -10.080 1.00 0.00 N ATOM 218 CA ARG A 15 -22.381 -20.612 -9.689 1.00 0.00 C ATOM 219 C ARG A 15 -23.058 -20.732 -8.332 1.00 0.00 C ATOM 220 O ARG A 15 -23.934 -21.573 -8.123 1.00 0.00 O ATOM 221 CB ARG A 15 -23.436 -20.239 -10.735 1.00 0.00 C ATOM 222 CG ARG A 15 -22.867 -19.866 -12.096 1.00 0.00 C ATOM 223 CD ARG A 15 -23.935 -19.241 -12.975 1.00 0.00 C ATOM 224 NE ARG A 15 -25.108 -20.098 -13.096 1.00 0.00 N ATOM 225 CZ ARG A 15 -26.253 -19.713 -13.645 1.00 0.00 C ATOM 226 NH1 ARG A 15 -26.398 -18.466 -14.095 1.00 0.00 N ATOM 227 NH2 ARG A 15 -27.241 -20.585 -13.746 1.00 0.00 N ATOM 0 H ARG A 15 -22.210 -22.490 -10.602 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.626 -19.829 -9.618 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.120 -21.078 -10.858 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.023 -19.402 -10.358 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.039 -19.168 -11.970 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.464 -20.754 -12.582 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.230 -18.278 -12.559 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -23.523 -19.047 -13.965 1.00 0.00 H new ATOM 0 HE ARG A 15 -25.045 -21.051 -12.737 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -25.627 -17.803 -14.018 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -27.280 -18.175 -14.516 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.117 -21.538 -13.404 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -28.128 -20.305 -14.165 1.00 0.00 H new ATOM 241 N LYS A 16 -22.687 -19.831 -7.440 1.00 0.00 N ATOM 242 CA LYS A 16 -23.287 -19.747 -6.122 1.00 0.00 C ATOM 243 C LYS A 16 -23.820 -18.344 -5.955 1.00 0.00 C ATOM 244 O LYS A 16 -23.792 -17.568 -6.910 1.00 0.00 O ATOM 245 CB LYS A 16 -22.285 -20.084 -5.015 1.00 0.00 C ATOM 246 CG LYS A 16 -21.967 -21.564 -4.919 1.00 0.00 C ATOM 247 CD LYS A 16 -21.069 -21.866 -3.732 1.00 0.00 C ATOM 248 CE LYS A 16 -20.818 -23.360 -3.587 1.00 0.00 C ATOM 249 NZ LYS A 16 -22.071 -24.116 -3.313 1.00 0.00 N ATOM 0 H LYS A 16 -21.960 -19.136 -7.610 1.00 0.00 H new ATOM 0 HA LYS A 16 -24.091 -20.478 -6.038 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.362 -19.532 -5.191 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -22.683 -19.743 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -22.894 -22.131 -4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -21.480 -21.893 -5.837 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -20.118 -21.347 -3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.528 -21.483 -2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -20.358 -23.740 -4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -20.108 -23.531 -2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -21.834 -25.076 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -22.617 -23.627 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -22.638 -24.174 -4.183 1.00 0.00 H new ATOM 263 N ASP A 17 -24.310 -18.003 -4.773 1.00 0.00 N ATOM 264 CA ASP A 17 -24.837 -16.666 -4.571 1.00 0.00 C ATOM 265 C ASP A 17 -23.735 -15.647 -4.611 1.00 0.00 C ATOM 266 O ASP A 17 -23.006 -15.425 -3.644 1.00 0.00 O ATOM 267 CB ASP A 17 -25.616 -16.504 -3.291 1.00 0.00 C ATOM 268 CG ASP A 17 -25.587 -17.718 -2.386 1.00 0.00 C ATOM 269 OD1 ASP A 17 -26.077 -18.789 -2.805 1.00 0.00 O ATOM 270 OD2 ASP A 17 -25.089 -17.598 -1.251 1.00 0.00 O ATOM 0 H ASP A 17 -24.353 -18.617 -3.959 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.535 -16.504 -5.393 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -25.220 -15.648 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.653 -16.273 -3.537 1.00 0.00 H new ATOM 275 N GLY A 18 -23.646 -15.048 -5.763 1.00 0.00 N ATOM 276 CA GLY A 18 -22.653 -14.032 -6.050 1.00 0.00 C ATOM 277 C GLY A 18 -21.225 -14.511 -5.842 1.00 0.00 C ATOM 278 O GLY A 18 -20.304 -13.701 -5.720 1.00 0.00 O ATOM 0 H GLY A 18 -24.267 -15.249 -6.547 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -22.771 -13.700 -7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -22.835 -13.166 -5.413 1.00 0.00 H new ATOM 282 N GLU A 19 -21.043 -15.827 -5.774 1.00 0.00 N ATOM 283 CA GLU A 19 -19.726 -16.406 -5.542 1.00 0.00 C ATOM 284 C GLU A 19 -19.293 -17.372 -6.637 1.00 0.00 C ATOM 285 O GLU A 19 -20.095 -18.162 -7.142 1.00 0.00 O ATOM 286 CB GLU A 19 -19.723 -17.156 -4.207 1.00 0.00 C ATOM 287 CG GLU A 19 -19.905 -16.266 -2.999 1.00 0.00 C ATOM 288 CD GLU A 19 -18.724 -15.358 -2.776 1.00 0.00 C ATOM 289 OE1 GLU A 19 -17.588 -15.870 -2.698 1.00 0.00 O ATOM 290 OE2 GLU A 19 -18.928 -14.137 -2.668 1.00 0.00 O ATOM 0 H GLU A 19 -21.792 -16.512 -5.876 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.020 -15.575 -5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.519 -17.901 -4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.782 -17.697 -4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.805 -15.664 -3.126 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.058 -16.884 -2.114 1.00 0.00 H new ATOM 297 N TRP A 20 -17.996 -17.361 -6.925 1.00 0.00 N ATOM 298 CA TRP A 20 -17.411 -18.298 -7.876 1.00 0.00 C ATOM 299 C TRP A 20 -16.621 -19.305 -7.087 1.00 0.00 C ATOM 300 O TRP A 20 -15.948 -18.962 -6.117 1.00 0.00 O ATOM 301 CB TRP A 20 -16.520 -17.613 -8.920 1.00 0.00 C ATOM 302 CG TRP A 20 -17.276 -16.957 -10.024 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.240 -15.647 -10.391 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.174 -17.603 -10.918 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.056 -15.442 -11.481 1.00 0.00 N ATOM 306 CE2 TRP A 20 -18.647 -16.632 -11.819 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.613 -18.915 -11.045 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -19.544 -16.942 -12.838 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.504 -19.225 -12.044 1.00 0.00 C ATOM 310 CH2 TRP A 20 -19.962 -18.245 -12.936 1.00 0.00 C ATOM 0 H TRP A 20 -17.328 -16.711 -6.511 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.212 -18.775 -8.440 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -15.903 -16.866 -8.422 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.843 -18.353 -9.347 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -16.658 -14.881 -9.900 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.197 -14.552 -11.958 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.259 -19.679 -10.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -19.897 -16.186 -13.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.857 -20.241 -12.144 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -20.657 -18.521 -13.715 1.00 0.00 H new ATOM 321 N VAL A 21 -16.767 -20.558 -7.465 1.00 0.00 N ATOM 322 CA VAL A 21 -16.128 -21.647 -6.751 1.00 0.00 C ATOM 323 C VAL A 21 -15.584 -22.717 -7.682 1.00 0.00 C ATOM 324 O VAL A 21 -16.255 -23.135 -8.617 1.00 0.00 O ATOM 325 CB VAL A 21 -17.155 -22.271 -5.825 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.809 -21.987 -4.377 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.520 -21.728 -6.174 1.00 0.00 C ATOM 0 H VAL A 21 -17.326 -20.850 -8.267 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.281 -21.240 -6.199 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.156 -23.353 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.557 -22.443 -3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.828 -22.404 -4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.793 -20.910 -4.211 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.267 -22.170 -5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.523 -20.645 -6.052 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.757 -21.977 -7.208 1.00 0.00 H new ATOM 337 N LEU A 22 -14.375 -23.163 -7.402 1.00 0.00 N ATOM 338 CA LEU A 22 -13.733 -24.183 -8.185 1.00 0.00 C ATOM 339 C LEU A 22 -14.520 -25.463 -8.005 1.00 0.00 C ATOM 340 O LEU A 22 -14.815 -25.839 -6.878 1.00 0.00 O ATOM 341 CB LEU A 22 -12.304 -24.311 -7.690 1.00 0.00 C ATOM 342 CG LEU A 22 -11.244 -24.451 -8.775 1.00 0.00 C ATOM 343 CD1 LEU A 22 -11.359 -25.783 -9.494 1.00 0.00 C ATOM 344 CD2 LEU A 22 -11.380 -23.303 -9.750 1.00 0.00 C ATOM 0 H LEU A 22 -13.814 -22.823 -6.621 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.706 -23.946 -9.249 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.067 -23.435 -7.086 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.242 -25.178 -7.032 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.258 -24.421 -8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.588 -25.850 -10.262 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.230 -26.595 -8.778 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.342 -25.862 -9.959 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.624 -23.396 -10.530 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.372 -23.325 -10.201 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.242 -22.359 -9.222 1.00 0.00 H new ATOM 356 N LEU A 23 -14.918 -26.111 -9.090 1.00 0.00 N ATOM 357 CA LEU A 23 -15.733 -27.300 -8.942 1.00 0.00 C ATOM 358 C LEU A 23 -15.084 -28.526 -9.559 1.00 0.00 C ATOM 359 O LEU A 23 -15.297 -29.637 -9.089 1.00 0.00 O ATOM 360 CB LEU A 23 -17.101 -27.059 -9.565 1.00 0.00 C ATOM 361 CG LEU A 23 -17.185 -27.399 -11.042 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.708 -28.808 -11.246 1.00 0.00 C ATOM 363 CD2 LEU A 23 -18.037 -26.384 -11.774 1.00 0.00 C ATOM 0 H LEU A 23 -14.698 -25.844 -10.049 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.839 -27.499 -7.876 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.842 -27.650 -9.026 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.369 -26.011 -9.430 1.00 0.00 H new ATOM 0 HG LEU A 23 -16.180 -27.358 -11.461 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.759 -29.026 -12.313 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -17.038 -29.518 -10.761 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.704 -28.893 -10.811 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -18.085 -26.644 -12.831 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -19.043 -26.383 -11.354 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.597 -25.393 -11.664 1.00 0.00 H new ATOM 375 N SER A 24 -14.314 -28.315 -10.623 1.00 0.00 N ATOM 376 CA SER A 24 -13.628 -29.410 -11.322 1.00 0.00 C ATOM 377 C SER A 24 -12.931 -30.310 -10.330 1.00 0.00 C ATOM 378 O SER A 24 -12.963 -31.536 -10.425 1.00 0.00 O ATOM 379 CB SER A 24 -12.600 -28.843 -12.280 1.00 0.00 C ATOM 380 OG SER A 24 -11.874 -27.783 -11.684 1.00 0.00 O ATOM 0 H SER A 24 -14.146 -27.393 -11.025 1.00 0.00 H new ATOM 0 HA SER A 24 -14.370 -29.987 -11.874 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.912 -29.631 -12.587 1.00 0.00 H new ATOM 0 HB3 SER A 24 -13.098 -28.485 -13.181 1.00 0.00 H new ATOM 0 HG SER A 24 -11.217 -27.437 -12.323 1.00 0.00 H new ATOM 386 N THR A 25 -12.305 -29.650 -9.384 1.00 0.00 N ATOM 387 CA THR A 25 -11.571 -30.294 -8.312 1.00 0.00 C ATOM 388 C THR A 25 -12.457 -31.295 -7.561 1.00 0.00 C ATOM 389 O THR A 25 -12.035 -32.408 -7.242 1.00 0.00 O ATOM 390 CB THR A 25 -11.039 -29.210 -7.364 1.00 0.00 C ATOM 391 OG1 THR A 25 -10.369 -29.766 -6.244 1.00 0.00 O ATOM 392 CG2 THR A 25 -12.103 -28.266 -6.844 1.00 0.00 C ATOM 0 H THR A 25 -12.289 -28.631 -9.334 1.00 0.00 H new ATOM 0 HA THR A 25 -10.736 -30.857 -8.729 1.00 0.00 H new ATOM 0 HB THR A 25 -10.346 -28.640 -7.983 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.044 -29.044 -5.666 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.645 -27.531 -6.182 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.576 -27.754 -7.682 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.854 -28.832 -6.293 1.00 0.00 H new ATOM 400 N PHE A 26 -13.679 -30.872 -7.289 1.00 0.00 N ATOM 401 CA PHE A 26 -14.669 -31.692 -6.578 1.00 0.00 C ATOM 402 C PHE A 26 -14.972 -32.992 -7.318 1.00 0.00 C ATOM 403 O PHE A 26 -15.111 -34.053 -6.708 1.00 0.00 O ATOM 404 CB PHE A 26 -15.988 -30.929 -6.428 1.00 0.00 C ATOM 405 CG PHE A 26 -15.892 -29.608 -5.728 1.00 0.00 C ATOM 406 CD1 PHE A 26 -14.815 -29.305 -4.919 1.00 0.00 C ATOM 407 CD2 PHE A 26 -16.910 -28.676 -5.861 1.00 0.00 C ATOM 408 CE1 PHE A 26 -14.745 -28.096 -4.257 1.00 0.00 C ATOM 409 CE2 PHE A 26 -16.851 -27.468 -5.199 1.00 0.00 C ATOM 410 CZ PHE A 26 -15.767 -27.175 -4.394 1.00 0.00 C ATOM 0 H PHE A 26 -14.023 -29.948 -7.552 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.237 -31.921 -5.604 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.408 -30.765 -7.420 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -16.692 -31.559 -5.884 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.017 -30.023 -4.803 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.759 -28.899 -6.490 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.893 -27.870 -3.633 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -17.651 -26.751 -5.310 1.00 0.00 H new ATOM 0 HZ PHE A 26 -15.718 -26.230 -3.874 1.00 0.00 H new ATOM 420 N LEU A 27 -15.114 -32.885 -8.629 1.00 0.00 N ATOM 421 CA LEU A 27 -15.447 -34.027 -9.472 1.00 0.00 C ATOM 422 C LEU A 27 -14.202 -34.817 -9.865 1.00 0.00 C ATOM 423 O LEU A 27 -13.689 -35.571 -9.016 1.00 0.00 O ATOM 424 CB LEU A 27 -16.175 -33.542 -10.728 1.00 0.00 C ATOM 425 CG LEU A 27 -17.679 -33.272 -10.582 1.00 0.00 C ATOM 426 CD1 LEU A 27 -17.960 -32.193 -9.545 1.00 0.00 C ATOM 427 CD2 LEU A 27 -18.263 -32.873 -11.924 1.00 0.00 C ATOM 428 OXT LEU A 27 -13.751 -34.687 -11.021 1.00 0.00 O ATOM 0 H LEU A 27 -15.003 -32.009 -9.139 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.096 -34.692 -8.902 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.695 -32.625 -11.069 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.036 -34.286 -11.513 1.00 0.00 H new ATOM 0 HG LEU A 27 -18.153 -34.191 -10.237 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -19.035 -32.031 -9.471 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.573 -32.510 -8.576 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.473 -31.265 -9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.331 -32.683 -11.814 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.768 -31.970 -12.282 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.110 -33.679 -12.641 1.00 0.00 H new TER 440 LEU A 27