USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 Set 1.1: B 18 HIS : no HE2:sc= -5.27! C(o=-4.9!,f=-9.1!) USER MOD Set 1.2: B 21 LYS NZ :NH3+ -166:sc= 0.403 (180deg=0) USER MOD Single : A 1 MET CE :methyl -110:sc= -9.49! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -177:sc= 0.517 (180deg=0.36) USER MOD Single : A 3 LYS NZ :NH3+ 154:sc= -0.0628 (180deg=-0.978) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.58) USER MOD Single : B 12 LYS NZ :NH3+ -166:sc= -0.0595 (180deg=-0.27) USER MOD Single : B 16 THR OG1 : rot 88:sc= -5.85 USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.396 -5.261 8.388 1.00 0.00 N ATOM 2 CA MET A 1 13.511 -4.072 8.497 1.00 0.00 C ATOM 3 C MET A 1 12.725 -4.082 9.807 1.00 0.00 C ATOM 4 O MET A 1 13.207 -4.579 10.825 1.00 0.00 O ATOM 5 CB MET A 1 12.568 -4.042 7.298 1.00 0.00 C ATOM 6 CG MET A 1 12.526 -5.332 6.499 1.00 0.00 C ATOM 7 SD MET A 1 11.778 -6.697 7.411 1.00 0.00 S ATOM 8 CE MET A 1 10.397 -5.869 8.195 1.00 0.00 C ATOM 0 H1 MET A 1 14.954 -5.200 7.512 1.00 0.00 H new ATOM 0 H2 MET A 1 15.038 -5.292 9.206 1.00 0.00 H new ATOM 0 H3 MET A 1 13.817 -6.124 8.370 1.00 0.00 H new ATOM 0 HA MET A 1 14.125 -3.172 8.499 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.562 -3.814 7.649 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.867 -3.229 6.636 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.966 -5.166 5.579 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.540 -5.607 6.209 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.577 -5.798 9.268 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.289 -4.868 7.778 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.484 -6.437 8.017 1.00 0.00 H new ATOM 20 N TRP A 2 11.522 -3.513 9.782 1.00 0.00 N ATOM 21 CA TRP A 2 10.680 -3.439 10.975 1.00 0.00 C ATOM 22 C TRP A 2 9.347 -4.156 10.766 1.00 0.00 C ATOM 23 O TRP A 2 9.115 -5.231 11.322 1.00 0.00 O ATOM 24 CB TRP A 2 10.423 -1.970 11.337 1.00 0.00 C ATOM 25 CG TRP A 2 11.223 -1.025 10.513 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.374 -0.371 10.839 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.903 -0.649 9.191 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.788 0.396 9.772 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.890 0.235 8.745 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.861 -0.992 8.348 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.857 0.783 7.467 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.823 -0.457 7.092 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.815 0.423 6.656 1.00 0.00 C ATOM 0 H TRP A 2 11.108 -3.096 8.948 1.00 0.00 H new ATOM 0 HA TRP A 2 11.207 -3.936 11.789 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.363 -1.749 11.209 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.656 -1.814 12.390 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.883 -0.443 11.789 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.621 0.984 9.749 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.090 -1.672 8.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.623 1.465 7.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.014 -0.719 6.426 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.759 0.829 5.657 1.00 0.00 H new ATOM 44 N LYS A 3 8.465 -3.538 9.984 1.00 0.00 N ATOM 45 CA LYS A 3 7.142 -4.095 9.722 1.00 0.00 C ATOM 46 C LYS A 3 6.888 -4.329 8.237 1.00 0.00 C ATOM 47 O LYS A 3 6.094 -5.191 7.875 1.00 0.00 O ATOM 48 CB LYS A 3 6.070 -3.168 10.291 1.00 0.00 C ATOM 49 CG LYS A 3 6.087 -1.767 9.699 1.00 0.00 C ATOM 50 CD LYS A 3 7.232 -0.937 10.229 1.00 0.00 C ATOM 51 CE LYS A 3 7.199 0.469 9.664 1.00 0.00 C ATOM 52 NZ LYS A 3 7.948 1.431 10.518 1.00 0.00 N ATOM 0 H LYS A 3 8.645 -2.648 9.519 1.00 0.00 H new ATOM 0 HA LYS A 3 7.098 -5.067 10.213 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.090 -3.613 10.118 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.201 -3.097 11.371 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.161 -1.834 8.614 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.144 -1.268 9.924 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.181 -0.896 11.317 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.179 -1.413 9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.625 0.467 8.661 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.164 0.798 9.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.281 2.226 9.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.323 1.789 11.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.764 0.951 10.948 1.00 0.00 H new ATOM 66 N VAL A 4 7.550 -3.545 7.393 1.00 0.00 N ATOM 67 CA VAL A 4 7.393 -3.640 5.939 1.00 0.00 C ATOM 68 C VAL A 4 7.258 -5.074 5.465 1.00 0.00 C ATOM 69 O VAL A 4 6.401 -5.369 4.635 1.00 0.00 O ATOM 70 CB VAL A 4 8.577 -2.996 5.212 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.866 -3.360 5.894 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.636 -3.421 3.758 1.00 0.00 C ATOM 0 H VAL A 4 8.209 -2.827 7.692 1.00 0.00 H new ATOM 0 HA VAL A 4 6.474 -3.105 5.701 1.00 0.00 H new ATOM 0 HB VAL A 4 8.436 -1.916 5.247 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.700 -2.896 5.367 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.845 -3.005 6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.989 -4.443 5.885 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.489 -2.945 3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.744 -4.504 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.718 -3.120 3.254 1.00 0.00 H new ATOM 82 N GLY A 5 8.106 -5.955 5.989 1.00 0.00 N ATOM 83 CA GLY A 5 8.059 -7.353 5.600 1.00 0.00 C ATOM 84 C GLY A 5 6.654 -7.795 5.312 1.00 0.00 C ATOM 85 O GLY A 5 6.396 -8.482 4.325 1.00 0.00 O ATOM 0 H GLY A 5 8.824 -5.725 6.676 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.679 -7.507 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.479 -7.968 6.396 1.00 0.00 H new ATOM 89 N PHE A 6 5.737 -7.366 6.166 1.00 0.00 N ATOM 90 CA PHE A 6 4.350 -7.678 5.994 1.00 0.00 C ATOM 91 C PHE A 6 3.537 -6.410 5.851 1.00 0.00 C ATOM 92 O PHE A 6 2.350 -6.464 5.569 1.00 0.00 O ATOM 93 CB PHE A 6 3.830 -8.484 7.154 1.00 0.00 C ATOM 94 CG PHE A 6 4.876 -9.307 7.851 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.148 -10.600 7.434 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.588 -8.787 8.919 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.111 -11.360 8.070 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.553 -9.541 9.559 1.00 0.00 C ATOM 99 CZ PHE A 6 6.814 -10.829 9.134 1.00 0.00 C ATOM 0 H PHE A 6 5.944 -6.797 6.987 1.00 0.00 H new ATOM 0 HA PHE A 6 4.252 -8.272 5.085 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.375 -7.807 7.877 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.041 -9.146 6.797 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.601 -11.019 6.602 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.387 -7.781 9.255 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.314 -12.367 7.736 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.102 -9.124 10.390 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.567 -11.421 9.633 1.00 0.00 H new ATOM 109 N PHE A 7 4.179 -5.269 6.059 1.00 0.00 N ATOM 110 CA PHE A 7 3.493 -3.992 5.965 1.00 0.00 C ATOM 111 C PHE A 7 3.284 -3.563 4.529 1.00 0.00 C ATOM 112 O PHE A 7 2.189 -3.158 4.144 1.00 0.00 O ATOM 113 CB PHE A 7 4.266 -2.930 6.721 1.00 0.00 C ATOM 114 CG PHE A 7 3.541 -2.431 7.928 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.962 -3.319 8.815 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.441 -1.077 8.170 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.291 -2.859 9.931 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.772 -0.607 9.280 1.00 0.00 C ATOM 119 CZ PHE A 7 2.194 -1.500 10.164 1.00 0.00 C ATOM 0 H PHE A 7 5.170 -5.203 6.293 1.00 0.00 H new ATOM 0 HA PHE A 7 2.508 -4.115 6.415 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.230 -3.337 7.025 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.470 -2.092 6.054 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.035 -4.381 8.634 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.892 -0.377 7.482 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.843 -3.560 10.620 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.699 0.456 9.459 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.668 -1.136 11.034 1.00 0.00 H new ATOM 129 N LYS A 8 4.337 -3.666 3.745 1.00 0.00 N ATOM 130 CA LYS A 8 4.285 -3.302 2.343 1.00 0.00 C ATOM 131 C LYS A 8 3.057 -3.923 1.694 1.00 0.00 C ATOM 132 O LYS A 8 2.464 -3.367 0.772 1.00 0.00 O ATOM 133 CB LYS A 8 5.517 -3.847 1.656 1.00 0.00 C ATOM 134 CG LYS A 8 5.535 -5.360 1.680 1.00 0.00 C ATOM 135 CD LYS A 8 6.924 -5.897 1.882 1.00 0.00 C ATOM 136 CE LYS A 8 7.736 -5.713 0.617 1.00 0.00 C ATOM 137 NZ LYS A 8 8.595 -6.894 0.326 1.00 0.00 N ATOM 0 H LYS A 8 5.248 -4.002 4.058 1.00 0.00 H new ATOM 0 HA LYS A 8 4.239 -2.217 2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.546 -3.497 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.411 -3.463 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.886 -5.719 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.129 -5.744 0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.406 -5.381 2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.880 -6.954 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.063 -5.539 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.361 -4.826 0.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.133 -6.725 -0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.255 -7.046 1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.998 -7.737 0.207 1.00 0.00 H new ATOM 151 N ARG A 9 2.702 -5.105 2.185 1.00 0.00 N ATOM 152 CA ARG A 9 1.566 -5.836 1.669 1.00 0.00 C ATOM 153 C ARG A 9 0.321 -5.527 2.496 1.00 0.00 C ATOM 154 O ARG A 9 -0.699 -5.078 1.972 1.00 0.00 O ATOM 155 CB ARG A 9 1.836 -7.341 1.705 1.00 0.00 C ATOM 156 CG ARG A 9 3.281 -7.720 1.421 1.00 0.00 C ATOM 157 CD ARG A 9 3.953 -8.294 2.658 1.00 0.00 C ATOM 158 NE ARG A 9 3.769 -9.739 2.765 1.00 0.00 N ATOM 159 CZ ARG A 9 2.873 -10.309 3.565 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.075 -9.560 4.316 1.00 0.00 N ATOM 161 NH2 ARG A 9 2.770 -11.631 3.614 1.00 0.00 N ATOM 0 H ARG A 9 3.193 -5.575 2.946 1.00 0.00 H new ATOM 0 HA ARG A 9 1.402 -5.527 0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.557 -7.726 2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.193 -7.832 0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.316 -8.451 0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.830 -6.842 1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.019 -8.066 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.548 -7.811 3.547 1.00 0.00 H new ATOM 0 HE ARG A 9 4.360 -10.344 2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.148 -8.543 4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.389 -10.001 4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.379 -12.212 3.037 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.082 -12.067 4.228 1.00 0.00 H new ATOM 175 N ASN A 10 0.425 -5.783 3.799 1.00 0.00 N ATOM 176 CA ASN A 10 -0.672 -5.553 4.734 1.00 0.00 C ATOM 177 C ASN A 10 -1.037 -4.076 4.821 1.00 0.00 C ATOM 178 O ASN A 10 -2.009 -3.625 4.213 1.00 0.00 O ATOM 179 CB ASN A 10 -0.311 -6.072 6.114 1.00 0.00 C ATOM 180 CG ASN A 10 -1.487 -6.717 6.820 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.639 -6.335 6.608 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.204 -7.700 7.666 1.00 0.00 N ATOM 0 H ASN A 10 1.270 -6.154 4.234 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.539 -6.096 4.358 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.497 -6.798 6.025 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.065 -5.248 6.721 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.955 -8.171 8.170 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.235 -7.985 7.812 1.00 0.00 H new ATOM 189 N ARG A 11 -0.251 -3.332 5.592 1.00 0.00 N ATOM 190 CA ARG A 11 -0.482 -1.907 5.781 1.00 0.00 C ATOM 191 C ARG A 11 -0.070 -1.105 4.554 1.00 0.00 C ATOM 192 O ARG A 11 1.135 -0.809 4.416 1.00 0.00 O ATOM 193 CB ARG A 11 0.272 -1.415 7.009 1.00 0.00 C ATOM 194 CG ARG A 11 -0.601 -1.272 8.248 1.00 0.00 C ATOM 195 CD ARG A 11 -1.294 -2.580 8.605 1.00 0.00 C ATOM 196 NE ARG A 11 -0.362 -3.704 8.629 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.552 -4.806 9.348 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.643 -4.939 10.090 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.349 -5.778 9.322 1.00 0.00 N ATOM 200 OXT ARG A 11 -0.960 -0.778 3.742 1.00 0.00 O ATOM 0 H ARG A 11 0.556 -3.696 6.098 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.551 -1.758 5.930 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.085 -2.108 7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.727 -0.451 6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.011 -0.944 9.088 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.350 -0.498 8.078 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.771 -2.483 9.581 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.085 -2.780 7.882 1.00 0.00 H new ATOM 0 HE ARG A 11 0.483 -3.640 8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.340 -4.194 10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.785 -5.786 10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.188 -5.680 8.750 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.203 -6.623 9.874 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.343 0.640 0.307 1.00 0.00 N ATOM 216 CA LYS B 12 8.363 0.367 1.391 1.00 0.00 C ATOM 217 C LYS B 12 7.845 1.660 2.003 1.00 0.00 C ATOM 218 O LYS B 12 6.751 1.695 2.566 1.00 0.00 O ATOM 219 CB LYS B 12 9.045 -0.493 2.461 1.00 0.00 C ATOM 220 CG LYS B 12 9.679 0.303 3.594 1.00 0.00 C ATOM 221 CD LYS B 12 10.871 1.123 3.118 1.00 0.00 C ATOM 222 CE LYS B 12 11.942 0.245 2.490 1.00 0.00 C ATOM 223 NZ LYS B 12 12.306 -0.900 3.369 1.00 0.00 N ATOM 0 HA LYS B 12 7.506 -0.163 0.975 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.310 -1.179 2.882 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.814 -1.102 1.985 1.00 0.00 H new ATOM 0 HG2 LYS B 12 8.934 0.967 4.032 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.000 -0.379 4.381 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.536 1.864 2.392 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.296 1.670 3.960 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.586 -0.132 1.531 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.830 0.844 2.287 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.188 -1.333 3.028 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.441 -0.561 4.343 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.544 -1.607 3.351 1.00 0.00 H new ATOM 239 N LEU B 13 8.635 2.722 1.894 1.00 0.00 N ATOM 240 CA LEU B 13 8.243 4.009 2.442 1.00 0.00 C ATOM 241 C LEU B 13 7.246 4.700 1.522 1.00 0.00 C ATOM 242 O LEU B 13 7.235 5.925 1.395 1.00 0.00 O ATOM 243 CB LEU B 13 9.465 4.894 2.678 1.00 0.00 C ATOM 244 CG LEU B 13 9.541 5.508 4.077 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.574 4.781 4.926 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.861 6.993 3.991 1.00 0.00 C ATOM 0 H LEU B 13 9.545 2.715 1.433 1.00 0.00 H new ATOM 0 HA LEU B 13 7.760 3.837 3.404 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.365 4.304 2.504 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.464 5.698 1.942 1.00 0.00 H new ATOM 0 HG LEU B 13 8.568 5.396 4.556 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.613 5.233 5.917 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.297 3.731 5.016 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.553 4.858 4.453 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.911 7.413 4.996 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.820 7.130 3.492 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.081 7.501 3.424 1.00 0.00 H new ATOM 258 N LEU B 14 6.397 3.891 0.901 1.00 0.00 N ATOM 259 CA LEU B 14 5.363 4.376 0.005 1.00 0.00 C ATOM 260 C LEU B 14 4.050 3.676 0.344 1.00 0.00 C ATOM 261 O LEU B 14 2.970 4.258 0.235 1.00 0.00 O ATOM 262 CB LEU B 14 5.756 4.123 -1.457 1.00 0.00 C ATOM 263 CG LEU B 14 4.620 3.667 -2.375 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.669 4.819 -2.664 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.180 3.098 -3.668 1.00 0.00 C ATOM 0 H LEU B 14 6.409 2.877 1.007 1.00 0.00 H new ATOM 0 HA LEU B 14 5.242 5.452 0.132 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.183 5.040 -1.864 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.542 3.368 -1.478 1.00 0.00 H new ATOM 0 HG LEU B 14 4.060 2.882 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU B 14 2.868 4.474 -3.318 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.243 5.182 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.214 5.627 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.359 2.778 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU B 14 5.764 3.863 -4.179 1.00 0.00 H new ATOM 0 HD23 LEU B 14 5.819 2.244 -3.443 1.00 0.00 H new ATOM 277 N ILE B 15 4.166 2.419 0.769 1.00 0.00 N ATOM 278 CA ILE B 15 3.007 1.620 1.144 1.00 0.00 C ATOM 279 C ILE B 15 3.107 1.142 2.593 1.00 0.00 C ATOM 280 O ILE B 15 2.244 1.441 3.411 1.00 0.00 O ATOM 281 CB ILE B 15 2.848 0.400 0.209 1.00 0.00 C ATOM 282 CG1 ILE B 15 1.885 -0.638 0.797 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.201 -0.240 -0.059 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.619 -0.055 1.382 1.00 0.00 C ATOM 0 H ILE B 15 5.058 1.932 0.862 1.00 0.00 H new ATOM 0 HA ILE B 15 2.130 2.260 1.046 1.00 0.00 H new ATOM 0 HB ILE B 15 2.426 0.757 -0.731 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.616 -1.349 0.016 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.405 -1.199 1.574 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.073 -1.098 -0.719 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.860 0.487 -0.533 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.641 -0.569 0.883 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -0.004 -0.859 1.775 1.00 0.00 H new ATOM 0 HD12 ILE B 15 0.874 0.634 2.188 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.073 0.481 0.606 1.00 0.00 H new ATOM 296 N THR B 16 4.156 0.388 2.891 1.00 0.00 N ATOM 297 CA THR B 16 4.371 -0.153 4.231 1.00 0.00 C ATOM 298 C THR B 16 3.996 0.853 5.316 1.00 0.00 C ATOM 299 O THR B 16 2.986 0.718 6.005 1.00 0.00 O ATOM 300 CB THR B 16 5.852 -0.538 4.393 1.00 0.00 C ATOM 301 OG1 THR B 16 6.096 -1.835 3.895 1.00 0.00 O ATOM 302 CG2 THR B 16 6.348 -0.502 5.825 1.00 0.00 C ATOM 0 H THR B 16 4.879 0.134 2.218 1.00 0.00 H new ATOM 0 HA THR B 16 3.731 -1.028 4.345 1.00 0.00 H new ATOM 0 HB THR B 16 6.393 0.218 3.824 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.303 -1.785 2.938 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.400 -0.786 5.853 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.233 0.506 6.225 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.768 -1.200 6.429 1.00 0.00 H new ATOM 310 N ILE B 17 4.864 1.828 5.468 1.00 0.00 N ATOM 311 CA ILE B 17 4.745 2.865 6.477 1.00 0.00 C ATOM 312 C ILE B 17 4.028 4.108 5.963 1.00 0.00 C ATOM 313 O ILE B 17 3.236 4.729 6.673 1.00 0.00 O ATOM 314 CB ILE B 17 6.166 3.264 6.895 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.159 4.499 7.795 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.995 3.506 5.638 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.814 4.185 9.232 1.00 0.00 C ATOM 0 H ILE B 17 5.693 1.927 4.882 1.00 0.00 H new ATOM 0 HA ILE B 17 4.158 2.471 7.306 1.00 0.00 H new ATOM 0 HB ILE B 17 6.609 2.455 7.476 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.140 4.973 7.759 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.442 5.221 7.405 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.009 3.791 5.920 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.027 2.594 5.042 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.543 4.307 5.052 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.826 5.104 9.818 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.821 3.738 9.278 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.546 3.486 9.638 1.00 0.00 H new ATOM 329 N HIS B 18 4.359 4.481 4.743 1.00 0.00 N ATOM 330 CA HIS B 18 3.819 5.669 4.112 1.00 0.00 C ATOM 331 C HIS B 18 2.301 5.592 3.913 1.00 0.00 C ATOM 332 O HIS B 18 1.660 6.591 3.597 1.00 0.00 O ATOM 333 CB HIS B 18 4.544 5.862 2.779 1.00 0.00 C ATOM 334 CG HIS B 18 3.976 6.927 1.903 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.708 6.856 1.403 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.512 8.072 1.419 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.471 7.910 0.641 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.553 8.666 0.636 1.00 0.00 N ATOM 0 H HIS B 18 5.015 3.965 4.157 1.00 0.00 H new ATOM 0 HA HIS B 18 3.985 6.526 4.764 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.589 6.097 2.981 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.530 4.918 2.234 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.044 6.104 1.589 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.506 8.447 1.612 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.551 8.117 0.114 1.00 0.00 H new ATOM 347 N ASP B 19 1.718 4.419 4.098 1.00 0.00 N ATOM 348 CA ASP B 19 0.277 4.270 3.923 1.00 0.00 C ATOM 349 C ASP B 19 -0.492 4.978 5.035 1.00 0.00 C ATOM 350 O ASP B 19 -1.457 5.694 4.769 1.00 0.00 O ATOM 351 CB ASP B 19 -0.106 2.797 3.865 1.00 0.00 C ATOM 352 CG ASP B 19 -1.606 2.582 3.839 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.304 3.350 3.143 1.00 0.00 O ATOM 354 OD2 ASP B 19 -2.083 1.644 4.512 1.00 0.00 O ATOM 0 H ASP B 19 2.209 3.566 4.365 1.00 0.00 H new ATOM 0 HA ASP B 19 0.006 4.738 2.977 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.337 2.346 2.977 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.316 2.282 4.728 1.00 0.00 H new ATOM 359 N ARG B 20 -0.059 4.785 6.278 1.00 0.00 N ATOM 360 CA ARG B 20 -0.717 5.424 7.416 1.00 0.00 C ATOM 361 C ARG B 20 -0.493 6.927 7.378 1.00 0.00 C ATOM 362 O ARG B 20 -1.136 7.687 8.103 1.00 0.00 O ATOM 363 CB ARG B 20 -0.203 4.859 8.747 1.00 0.00 C ATOM 364 CG ARG B 20 0.577 3.559 8.617 1.00 0.00 C ATOM 365 CD ARG B 20 1.743 3.513 9.594 1.00 0.00 C ATOM 366 NE ARG B 20 1.307 3.702 10.975 1.00 0.00 N ATOM 367 CZ ARG B 20 1.578 2.848 11.958 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.282 1.750 11.712 1.00 0.00 N ATOM 369 NH2 ARG B 20 1.145 3.089 13.188 1.00 0.00 N ATOM 0 H ARG B 20 0.738 4.197 6.523 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.784 5.214 7.343 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.434 5.605 9.223 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.052 4.695 9.410 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.087 2.714 8.800 1.00 0.00 H new ATOM 0 HG3 ARG B 20 0.950 3.456 7.598 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.255 2.555 9.503 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.466 4.286 9.333 1.00 0.00 H new ATOM 0 HE ARG B 20 0.764 4.536 11.198 1.00 0.00 H new ATOM 0 HH11 ARG B 20 2.617 1.560 10.767 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.489 1.097 12.468 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.603 3.931 13.382 1.00 0.00 H new ATOM 0 HH22 ARG B 20 1.354 2.432 13.940 1.00 0.00 H new ATOM 383 N LYS B 21 0.424 7.341 6.518 1.00 0.00 N ATOM 384 CA LYS B 21 0.756 8.746 6.352 1.00 0.00 C ATOM 385 C LYS B 21 -0.458 9.538 5.882 1.00 0.00 C ATOM 386 O LYS B 21 -0.771 10.603 6.416 1.00 0.00 O ATOM 387 CB LYS B 21 1.885 8.878 5.331 1.00 0.00 C ATOM 388 CG LYS B 21 1.882 10.195 4.579 1.00 0.00 C ATOM 389 CD LYS B 21 2.902 10.199 3.454 1.00 0.00 C ATOM 390 CE LYS B 21 2.898 11.522 2.705 1.00 0.00 C ATOM 391 NZ LYS B 21 2.158 11.427 1.415 1.00 0.00 N ATOM 0 H LYS B 21 0.958 6.713 5.917 1.00 0.00 H new ATOM 0 HA LYS B 21 1.075 9.148 7.314 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.840 8.766 5.844 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.810 8.061 4.613 1.00 0.00 H new ATOM 0 HG2 LYS B 21 0.888 10.379 4.171 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.099 11.010 5.270 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.896 10.013 3.861 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.684 9.386 2.761 1.00 0.00 H new ATOM 0 HE2 LYS B 21 2.443 12.291 3.329 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.925 11.834 2.513 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 2.373 12.259 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 2.448 10.565 0.911 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 1.136 11.391 1.603 1.00 0.00 H new ATOM 405 N GLU B 22 -1.117 9.016 4.858 1.00 0.00 N ATOM 406 CA GLU B 22 -2.283 9.665 4.274 1.00 0.00 C ATOM 407 C GLU B 22 -3.583 9.209 4.939 1.00 0.00 C ATOM 408 O GLU B 22 -3.857 9.558 6.088 1.00 0.00 O ATOM 409 CB GLU B 22 -2.325 9.382 2.772 1.00 0.00 C ATOM 410 CG GLU B 22 -1.864 7.979 2.412 1.00 0.00 C ATOM 411 CD GLU B 22 -2.323 7.549 1.033 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.333 8.100 0.546 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.672 6.664 0.441 1.00 0.00 O ATOM 0 H GLU B 22 -0.861 8.136 4.410 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.194 10.738 4.444 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.343 9.527 2.410 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.697 10.107 2.255 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.776 7.935 2.458 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -2.243 7.275 3.153 1.00 0.00 H new ATOM 420 N PHE B 23 -4.390 8.441 4.205 1.00 0.00 N ATOM 421 CA PHE B 23 -5.667 7.957 4.719 1.00 0.00 C ATOM 422 C PHE B 23 -5.733 6.432 4.732 1.00 0.00 C ATOM 423 O PHE B 23 -6.613 5.835 4.112 1.00 0.00 O ATOM 424 CB PHE B 23 -6.813 8.514 3.874 1.00 0.00 C ATOM 425 CG PHE B 23 -7.063 9.980 4.084 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.330 10.928 3.390 1.00 0.00 C ATOM 427 CD2 PHE B 23 -8.034 10.409 4.975 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.558 12.276 3.580 1.00 0.00 C ATOM 429 CE2 PHE B 23 -8.267 11.757 5.170 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.528 12.692 4.471 1.00 0.00 C ATOM 0 H PHE B 23 -4.179 8.142 3.253 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.762 8.305 5.748 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.594 8.339 2.821 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.724 7.963 4.106 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -5.571 10.609 2.692 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.615 9.682 5.523 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -5.979 13.005 3.033 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -9.026 12.079 5.868 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.708 13.746 4.621 1.00 0.00 H new ATOM 440 N ALA B 24 -4.804 5.805 5.444 1.00 0.00 N ATOM 441 CA ALA B 24 -4.768 4.351 5.540 1.00 0.00 C ATOM 442 C ALA B 24 -6.003 3.814 6.250 1.00 0.00 C ATOM 443 O ALA B 24 -6.235 2.605 6.276 1.00 0.00 O ATOM 444 CB ALA B 24 -3.511 3.892 6.258 1.00 0.00 C ATOM 0 H ALA B 24 -4.066 6.281 5.963 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.758 3.953 4.525 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.504 2.804 6.319 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.633 4.230 5.707 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.493 4.312 7.264 1.00 0.00 H new ATOM 450 N LYS B 25 -6.791 4.719 6.828 1.00 0.00 N ATOM 451 CA LYS B 25 -8.006 4.338 7.541 1.00 0.00 C ATOM 452 C LYS B 25 -8.812 3.329 6.729 1.00 0.00 C ATOM 453 O LYS B 25 -9.311 2.341 7.268 1.00 0.00 O ATOM 454 CB LYS B 25 -8.865 5.570 7.856 1.00 0.00 C ATOM 455 CG LYS B 25 -8.545 6.784 6.998 1.00 0.00 C ATOM 456 CD LYS B 25 -7.510 7.680 7.662 1.00 0.00 C ATOM 457 CE LYS B 25 -8.166 8.793 8.462 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.167 9.776 8.965 1.00 0.00 N ATOM 0 H LYS B 25 -6.608 5.722 6.816 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.711 3.874 8.482 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.915 5.311 7.723 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.732 5.834 8.905 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -8.175 6.457 6.027 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.457 7.353 6.816 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.878 7.082 8.319 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.860 8.112 6.901 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -8.898 9.306 7.838 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.709 8.364 9.304 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.653 10.520 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -6.483 9.292 9.581 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.666 10.204 8.161 1.00 0.00 H new ATOM 472 N PHE B 26 -8.926 3.577 5.426 1.00 0.00 N ATOM 473 CA PHE B 26 -9.661 2.680 4.541 1.00 0.00 C ATOM 474 C PHE B 26 -8.765 2.144 3.431 1.00 0.00 C ATOM 475 O PHE B 26 -9.209 1.364 2.590 1.00 0.00 O ATOM 476 CB PHE B 26 -10.884 3.378 3.936 1.00 0.00 C ATOM 477 CG PHE B 26 -10.950 4.849 4.228 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.100 5.732 3.586 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.863 5.346 5.142 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.157 7.084 3.849 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.927 6.699 5.410 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.072 7.570 4.762 1.00 0.00 C ATOM 0 H PHE B 26 -8.520 4.389 4.962 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.004 1.840 5.145 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -10.876 3.232 2.856 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.787 2.901 4.316 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.383 5.358 2.870 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.532 4.668 5.651 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.487 7.762 3.342 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.644 7.076 6.125 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.119 8.629 4.969 1.00 0.00 H new ATOM 492 N GLU B 27 -7.499 2.555 3.433 1.00 0.00 N ATOM 493 CA GLU B 27 -6.552 2.100 2.420 1.00 0.00 C ATOM 494 C GLU B 27 -6.117 0.668 2.696 1.00 0.00 C ATOM 495 O GLU B 27 -5.172 0.161 2.094 1.00 0.00 O ATOM 496 CB GLU B 27 -5.340 3.021 2.365 1.00 0.00 C ATOM 497 CG GLU B 27 -5.534 4.206 1.440 1.00 0.00 C ATOM 498 CD GLU B 27 -4.276 4.549 0.667 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.363 3.699 0.609 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.206 5.668 0.119 1.00 0.00 O ATOM 0 H GLU B 27 -7.108 3.199 4.121 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.051 2.128 1.451 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.121 3.384 3.369 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.472 2.450 2.036 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.340 3.988 0.739 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.846 5.072 2.024 1.00 0.00 H new ATOM 507 N GLU B 28 -6.837 0.020 3.595 1.00 0.00 N ATOM 508 CA GLU B 28 -6.574 -1.360 3.948 1.00 0.00 C ATOM 509 C GLU B 28 -7.796 -2.190 3.585 1.00 0.00 C ATOM 510 O GLU B 28 -7.780 -3.419 3.644 1.00 0.00 O ATOM 511 CB GLU B 28 -6.267 -1.480 5.443 1.00 0.00 C ATOM 512 CG GLU B 28 -5.295 -0.429 5.950 1.00 0.00 C ATOM 513 CD GLU B 28 -4.043 -1.030 6.560 1.00 0.00 C ATOM 514 OE1 GLU B 28 -3.741 -2.205 6.261 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.364 -0.325 7.337 1.00 0.00 O ATOM 0 H GLU B 28 -7.619 0.437 4.099 1.00 0.00 H new ATOM 0 HA GLU B 28 -5.705 -1.724 3.400 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.198 -1.402 6.004 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -5.856 -2.470 5.643 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.013 0.226 5.126 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.794 0.192 6.694 1.00 0.00 H new ATOM 522 N GLU B 29 -8.858 -1.480 3.207 1.00 0.00 N ATOM 523 CA GLU B 29 -10.115 -2.103 2.824 1.00 0.00 C ATOM 524 C GLU B 29 -10.508 -1.734 1.392 1.00 0.00 C ATOM 525 O GLU B 29 -10.544 -2.590 0.510 1.00 0.00 O ATOM 526 CB GLU B 29 -11.223 -1.680 3.789 1.00 0.00 C ATOM 527 CG GLU B 29 -11.136 -2.354 5.147 1.00 0.00 C ATOM 528 CD GLU B 29 -11.829 -3.702 5.175 1.00 0.00 C ATOM 529 OE1 GLU B 29 -11.273 -4.667 4.607 1.00 0.00 O ATOM 530 OE2 GLU B 29 -12.926 -3.793 5.762 1.00 0.00 O ATOM 0 H GLU B 29 -8.867 -0.461 3.159 1.00 0.00 H new ATOM 0 HA GLU B 29 -9.981 -3.184 2.871 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.181 -0.599 3.926 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -12.190 -1.908 3.341 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.088 -2.483 5.418 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.582 -1.705 5.900 1.00 0.00 H new ATOM 537 N ARG B 30 -10.826 -0.456 1.178 1.00 0.00 N ATOM 538 CA ARG B 30 -11.245 0.019 -0.140 1.00 0.00 C ATOM 539 C ARG B 30 -10.331 1.117 -0.686 1.00 0.00 C ATOM 540 O ARG B 30 -9.973 1.101 -1.864 1.00 0.00 O ATOM 541 CB ARG B 30 -12.689 0.533 -0.066 1.00 0.00 C ATOM 542 CG ARG B 30 -12.921 1.851 -0.792 1.00 0.00 C ATOM 543 CD ARG B 30 -14.003 2.680 -0.117 1.00 0.00 C ATOM 544 NE ARG B 30 -15.258 1.944 0.019 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.446 2.447 -0.305 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.538 3.674 -0.802 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.543 1.722 -0.137 1.00 0.00 N ATOM 0 H ARG B 30 -10.801 0.266 1.898 1.00 0.00 H new ATOM 0 HA ARG B 30 -11.179 -0.825 -0.827 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.353 -0.222 -0.486 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -12.966 0.654 0.981 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -11.991 2.419 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -13.206 1.653 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.658 2.991 0.869 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.177 3.588 -0.695 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.221 0.992 0.383 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.696 4.234 -0.937 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -17.450 4.057 -1.050 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.477 0.777 0.241 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.453 2.109 -0.386 1.00 0.00 H new ATOM 561 N ALA B 31 -9.988 2.087 0.162 1.00 0.00 N ATOM 562 CA ALA B 31 -9.148 3.214 -0.250 1.00 0.00 C ATOM 563 C ALA B 31 -7.835 2.777 -0.887 1.00 0.00 C ATOM 564 O ALA B 31 -7.044 3.616 -1.309 1.00 0.00 O ATOM 565 CB ALA B 31 -8.856 4.125 0.922 1.00 0.00 C ATOM 0 H ALA B 31 -10.279 2.116 1.139 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.719 3.753 -1.006 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.231 4.954 0.591 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.792 4.514 1.323 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.334 3.564 1.698 1.00 0.00 H new ATOM 571 N ARG B 32 -7.603 1.479 -0.970 1.00 0.00 N ATOM 572 CA ARG B 32 -6.383 0.977 -1.577 1.00 0.00 C ATOM 573 C ARG B 32 -6.658 0.463 -2.969 1.00 0.00 C ATOM 574 O ARG B 32 -5.936 0.779 -3.910 1.00 0.00 O ATOM 575 CB ARG B 32 -5.781 -0.141 -0.744 1.00 0.00 C ATOM 576 CG ARG B 32 -4.265 -0.163 -0.774 1.00 0.00 C ATOM 577 CD ARG B 32 -3.761 -0.213 -2.203 1.00 0.00 C ATOM 578 NE ARG B 32 -3.511 -1.580 -2.652 1.00 0.00 N ATOM 579 CZ ARG B 32 -2.324 -2.018 -3.064 1.00 0.00 C ATOM 580 NH1 ARG B 32 -1.282 -1.199 -3.085 1.00 0.00 N ATOM 581 NH2 ARG B 32 -2.180 -3.277 -3.456 1.00 0.00 N ATOM 0 H ARG B 32 -8.238 0.758 -0.628 1.00 0.00 H new ATOM 0 HA ARG B 32 -5.675 1.804 -1.627 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -6.115 -0.036 0.288 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -6.158 -1.098 -1.106 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -3.873 0.723 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -3.897 -1.028 -0.222 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -4.493 0.256 -2.861 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -2.842 0.368 -2.283 1.00 0.00 H new ATOM 0 HE ARG B 32 -4.291 -2.237 -2.650 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -1.389 -0.230 -2.785 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -0.373 -1.538 -3.401 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -2.980 -3.910 -3.442 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -1.270 -3.612 -3.772 1.00 0.00 H new ATOM 595 N ALA B 33 -7.704 -0.331 -3.100 1.00 0.00 N ATOM 596 CA ALA B 33 -8.060 -0.873 -4.395 1.00 0.00 C ATOM 597 C ALA B 33 -8.289 0.262 -5.380 1.00 0.00 C ATOM 598 O ALA B 33 -8.349 0.053 -6.592 1.00 0.00 O ATOM 599 CB ALA B 33 -9.259 -1.782 -4.281 1.00 0.00 C ATOM 0 H ALA B 33 -8.316 -0.612 -2.334 1.00 0.00 H new ATOM 0 HA ALA B 33 -7.239 -1.482 -4.773 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -9.510 -2.178 -5.265 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -9.028 -2.606 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -10.106 -1.219 -3.890 1.00 0.00 H new ATOM 605 N LYS B 34 -8.350 1.476 -4.838 1.00 0.00 N ATOM 606 CA LYS B 34 -8.494 2.674 -5.648 1.00 0.00 C ATOM 607 C LYS B 34 -7.282 2.758 -6.553 1.00 0.00 C ATOM 608 O LYS B 34 -7.364 3.112 -7.729 1.00 0.00 O ATOM 609 CB LYS B 34 -8.561 3.909 -4.740 1.00 0.00 C ATOM 610 CG LYS B 34 -9.365 3.687 -3.477 1.00 0.00 C ATOM 611 CD LYS B 34 -10.809 3.347 -3.791 1.00 0.00 C ATOM 612 CE LYS B 34 -11.606 4.588 -4.165 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.836 4.248 -4.934 1.00 0.00 N ATOM 0 H LYS B 34 -8.301 1.652 -3.835 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.409 2.635 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.548 4.206 -4.469 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.997 4.737 -5.298 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.918 2.880 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.327 4.583 -2.858 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.845 2.630 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.267 2.866 -2.927 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.882 5.129 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.981 5.256 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -13.351 5.121 -5.169 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.572 3.755 -5.811 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -13.445 3.631 -4.360 1.00 0.00 H new ATOM 627 N TRP B 35 -6.157 2.395 -5.958 1.00 0.00 N ATOM 628 CA TRP B 35 -4.871 2.372 -6.629 1.00 0.00 C ATOM 629 C TRP B 35 -4.755 1.116 -7.479 1.00 0.00 C ATOM 630 O TRP B 35 -4.154 1.123 -8.553 1.00 0.00 O ATOM 631 CB TRP B 35 -3.761 2.396 -5.580 1.00 0.00 C ATOM 632 CG TRP B 35 -4.102 3.200 -4.367 1.00 0.00 C ATOM 633 CD1 TRP B 35 -3.765 2.899 -3.087 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.862 4.417 -4.305 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.253 3.844 -2.233 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.930 4.785 -2.953 1.00 0.00 C ATOM 637 CE3 TRP B 35 -5.488 5.230 -5.253 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.595 5.920 -2.522 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.154 6.363 -4.826 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.204 6.699 -3.467 1.00 0.00 C ATOM 0 H TRP B 35 -6.113 2.104 -4.981 1.00 0.00 H new ATOM 0 HA TRP B 35 -4.779 3.244 -7.277 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -3.537 1.373 -5.277 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -2.855 2.801 -6.031 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.192 2.034 -2.787 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.132 3.847 -1.220 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -5.452 4.977 -6.302 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.632 6.182 -1.475 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.643 6.998 -5.550 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.733 7.589 -3.160 1.00 0.00 H new ATOM 651 N ASP B 36 -5.345 0.038 -6.973 1.00 0.00 N ATOM 652 CA ASP B 36 -5.336 -1.251 -7.652 1.00 0.00 C ATOM 653 C ASP B 36 -5.837 -1.120 -9.087 1.00 0.00 C ATOM 654 O ASP B 36 -6.904 -0.503 -9.284 1.00 0.00 O ATOM 655 CB ASP B 36 -6.207 -2.245 -6.885 1.00 0.00 C ATOM 656 CG ASP B 36 -5.419 -3.437 -6.375 1.00 0.00 C ATOM 657 OD1 ASP B 36 -4.594 -3.977 -7.143 1.00 0.00 O ATOM 658 OD2 ASP B 36 -5.627 -3.831 -5.208 1.00 0.00 O ATOM 659 OXT ASP B 36 -5.157 -1.632 -10.000 1.00 0.00 O ATOM 0 H ASP B 36 -5.842 0.034 -6.082 1.00 0.00 H new ATOM 0 HA ASP B 36 -4.309 -1.614 -7.683 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -6.676 -1.737 -6.043 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -7.010 -2.595 -7.534 1.00 0.00 H new TER 664 ASP B 36