USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0684 K(o=-0.068,f=-1.9!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 74:sc= 0.609 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.206 K(o=-0.21,f=-2.2!) USER MOD Single : A 18 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.131 -3.759 -12.649 1.00 0.00 N ATOM 2 CA PHE A 1 3.991 -4.461 -13.211 1.00 0.00 C ATOM 3 C PHE A 1 4.402 -5.832 -13.751 1.00 0.00 C ATOM 4 O PHE A 1 5.130 -5.922 -14.739 1.00 0.00 O ATOM 5 CB PHE A 1 3.466 -3.608 -14.368 1.00 0.00 C ATOM 6 CG PHE A 1 2.180 -2.843 -14.044 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.229 -1.733 -13.259 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.990 -3.273 -14.541 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.036 -1.024 -12.959 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.202 -2.563 -14.240 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.155 -1.454 -13.456 1.00 0.00 C ATOM 0 H1 PHE A 1 4.825 -2.832 -12.290 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.532 -4.317 -11.869 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.853 -3.624 -13.385 1.00 0.00 H new ATOM 0 HA PHE A 1 3.234 -4.615 -12.442 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.237 -2.895 -14.659 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.286 -4.252 -15.229 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.175 -1.391 -12.864 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.951 -4.154 -15.164 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.074 -0.143 -12.336 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.147 -2.905 -14.635 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.062 -0.915 -13.228 1.00 0.00 H new ATOM 21 N ASN A 2 3.919 -6.866 -13.078 1.00 0.00 N ATOM 22 CA ASN A 2 4.228 -8.229 -13.478 1.00 0.00 C ATOM 23 C ASN A 2 3.417 -9.203 -12.621 1.00 0.00 C ATOM 24 O ASN A 2 2.904 -10.201 -13.126 1.00 0.00 O ATOM 25 CB ASN A 2 5.711 -8.540 -13.273 1.00 0.00 C ATOM 26 CG ASN A 2 6.155 -9.705 -14.160 1.00 0.00 C ATOM 27 OD1 ASN A 2 5.438 -10.161 -15.035 1.00 0.00 O ATOM 28 ND2 ASN A 2 7.374 -10.161 -13.884 1.00 0.00 N ATOM 0 H ASN A 2 3.316 -6.788 -12.259 1.00 0.00 H new ATOM 0 HA ASN A 2 3.980 -8.335 -14.534 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.307 -7.656 -13.502 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.894 -8.785 -12.227 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.761 -10.938 -14.419 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.922 -9.733 -13.137 1.00 0.00 H new ATOM 35 N ALA A 3 3.328 -8.880 -11.339 1.00 0.00 N ATOM 36 CA ALA A 3 2.589 -9.714 -10.407 1.00 0.00 C ATOM 37 C ALA A 3 1.129 -9.257 -10.367 1.00 0.00 C ATOM 38 O ALA A 3 0.820 -8.123 -10.728 1.00 0.00 O ATOM 39 CB ALA A 3 3.255 -9.658 -9.031 1.00 0.00 C ATOM 0 H ALA A 3 3.756 -8.052 -10.924 1.00 0.00 H new ATOM 0 HA ALA A 3 2.600 -10.754 -10.732 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.700 -10.284 -8.332 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.280 -10.021 -9.108 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.260 -8.629 -8.671 1.00 0.00 H new ATOM 45 N PRO A 4 0.247 -10.187 -9.912 1.00 0.00 N ATOM 46 CA PRO A 4 -1.172 -9.891 -9.819 1.00 0.00 C ATOM 47 C PRO A 4 -1.466 -8.979 -8.626 1.00 0.00 C ATOM 48 O PRO A 4 -1.452 -7.755 -8.757 1.00 0.00 O ATOM 49 CB PRO A 4 -1.851 -11.246 -9.711 1.00 0.00 C ATOM 50 CG PRO A 4 -0.768 -12.221 -9.281 1.00 0.00 C ATOM 51 CD PRO A 4 0.577 -11.541 -9.475 1.00 0.00 C ATOM 0 HA PRO A 4 -1.544 -9.342 -10.684 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.663 -11.219 -8.985 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.287 -11.542 -10.665 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.904 -12.507 -8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.822 -13.136 -9.872 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.152 -11.529 -8.549 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.180 -12.061 -10.219 1.00 0.00 H new ATOM 59 N PHE A 5 -1.725 -9.609 -7.491 1.00 0.00 N ATOM 60 CA PHE A 5 -2.021 -8.870 -6.275 1.00 0.00 C ATOM 61 C PHE A 5 -2.866 -7.630 -6.579 1.00 0.00 C ATOM 62 O PHE A 5 -2.344 -6.519 -6.644 1.00 0.00 O ATOM 63 CB PHE A 5 -0.681 -8.426 -5.684 1.00 0.00 C ATOM 64 CG PHE A 5 -0.133 -9.366 -4.608 1.00 0.00 C ATOM 65 CD1 PHE A 5 0.563 -10.477 -4.967 1.00 0.00 C ATOM 66 CD2 PHE A 5 -0.344 -9.090 -3.293 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.071 -11.350 -3.968 1.00 0.00 C ATOM 68 CE2 PHE A 5 0.164 -9.962 -2.295 1.00 0.00 C ATOM 69 CZ PHE A 5 0.861 -11.073 -2.653 1.00 0.00 C ATOM 0 H PHE A 5 -1.736 -10.624 -7.387 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.582 -9.499 -5.584 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.050 -8.346 -6.488 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.796 -7.430 -5.257 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.730 -10.696 -6.011 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.898 -8.208 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.624 -12.233 -4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.003 -9.743 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.248 -11.736 -1.893 1.00 0.00 H new ATOM 79 N ASP A 6 -4.158 -7.864 -6.758 1.00 0.00 N ATOM 80 CA ASP A 6 -5.080 -6.782 -7.054 1.00 0.00 C ATOM 81 C ASP A 6 -4.792 -6.241 -8.456 1.00 0.00 C ATOM 82 O ASP A 6 -3.986 -5.325 -8.618 1.00 0.00 O ATOM 83 CB ASP A 6 -4.916 -5.631 -6.059 1.00 0.00 C ATOM 84 CG ASP A 6 -6.077 -4.636 -6.024 1.00 0.00 C ATOM 85 OD1 ASP A 6 -6.349 -3.937 -7.011 1.00 0.00 O ATOM 86 OD2 ASP A 6 -6.725 -4.594 -4.909 1.00 0.00 O ATOM 0 H ASP A 6 -4.588 -8.788 -6.704 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.094 -7.175 -6.986 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.786 -6.049 -5.061 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.001 -5.090 -6.300 1.00 0.00 H new ATOM 92 N VAL A 7 -5.466 -6.830 -9.433 1.00 0.00 N ATOM 93 CA VAL A 7 -5.292 -6.418 -10.815 1.00 0.00 C ATOM 94 C VAL A 7 -6.232 -5.249 -11.116 1.00 0.00 C ATOM 95 O VAL A 7 -7.173 -5.388 -11.896 1.00 0.00 O ATOM 96 CB VAL A 7 -5.506 -7.613 -11.748 1.00 0.00 C ATOM 97 CG1 VAL A 7 -4.558 -8.760 -11.395 1.00 0.00 C ATOM 98 CG2 VAL A 7 -6.963 -8.076 -11.719 1.00 0.00 C ATOM 0 H VAL A 7 -6.133 -7.589 -9.295 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.274 -6.068 -10.984 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.277 -7.291 -12.764 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.731 -9.596 -12.073 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.526 -8.422 -11.491 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.741 -9.080 -10.369 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.088 -8.926 -12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.231 -8.372 -10.705 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.610 -7.261 -12.041 1.00 0.00 H new ATOM 108 N GLY A 8 -5.943 -4.121 -10.483 1.00 0.00 N ATOM 109 CA GLY A 8 -6.751 -2.928 -10.674 1.00 0.00 C ATOM 110 C GLY A 8 -8.233 -3.284 -10.797 1.00 0.00 C ATOM 111 O GLY A 8 -8.957 -2.679 -11.586 1.00 0.00 O ATOM 0 H GLY A 8 -5.161 -4.008 -9.838 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.605 -2.248 -9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.424 -2.403 -11.571 1.00 0.00 H new ATOM 115 N ILE A 9 -8.642 -4.263 -10.004 1.00 0.00 N ATOM 116 CA ILE A 9 -10.025 -4.706 -10.013 1.00 0.00 C ATOM 117 C ILE A 9 -10.945 -3.488 -10.119 1.00 0.00 C ATOM 118 O ILE A 9 -11.225 -2.829 -9.118 1.00 0.00 O ATOM 119 CB ILE A 9 -10.314 -5.591 -8.799 1.00 0.00 C ATOM 120 CG1 ILE A 9 -9.250 -6.682 -8.652 1.00 0.00 C ATOM 121 CG2 ILE A 9 -11.726 -6.174 -8.868 1.00 0.00 C ATOM 122 CD1 ILE A 9 -8.462 -6.507 -7.351 1.00 0.00 C ATOM 0 H ILE A 9 -8.039 -4.762 -9.350 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.219 -5.330 -10.885 1.00 0.00 H new ATOM 0 HB ILE A 9 -10.266 -4.970 -7.904 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.725 -7.663 -8.664 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.568 -6.647 -9.502 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.905 -6.799 -7.993 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.454 -5.363 -8.890 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.827 -6.776 -9.771 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.713 -7.295 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.968 -5.535 -7.353 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.143 -6.567 -6.502 1.00 0.00 H new ATOM 134 N LYS A 10 -11.391 -3.227 -11.339 1.00 0.00 N ATOM 135 CA LYS A 10 -12.274 -2.100 -11.587 1.00 0.00 C ATOM 136 C LYS A 10 -13.370 -2.071 -10.520 1.00 0.00 C ATOM 137 O LYS A 10 -14.352 -2.805 -10.614 1.00 0.00 O ATOM 138 CB LYS A 10 -12.811 -2.146 -13.019 1.00 0.00 C ATOM 139 CG LYS A 10 -13.743 -3.343 -13.217 1.00 0.00 C ATOM 140 CD LYS A 10 -13.391 -4.106 -14.496 1.00 0.00 C ATOM 141 CE LYS A 10 -12.658 -5.410 -14.174 1.00 0.00 C ATOM 142 NZ LYS A 10 -13.269 -6.543 -14.905 1.00 0.00 N ATOM 0 H LYS A 10 -11.158 -3.776 -12.166 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.726 -1.161 -11.506 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.347 -1.223 -13.240 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.980 -2.208 -13.721 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.670 -4.011 -12.359 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.776 -3.000 -13.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.301 -4.325 -15.055 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.766 -3.482 -15.135 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.606 -5.319 -14.446 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.695 -5.599 -13.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.759 -7.420 -14.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.266 -6.639 -14.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.211 -6.367 -15.928 1.00 0.00 H new ATOM 155 N LEU A 11 -13.165 -1.215 -9.529 1.00 0.00 N ATOM 156 CA LEU A 11 -14.123 -1.082 -8.446 1.00 0.00 C ATOM 157 C LEU A 11 -13.986 -2.275 -7.498 1.00 0.00 C ATOM 158 O LEU A 11 -14.815 -3.184 -7.516 1.00 0.00 O ATOM 159 CB LEU A 11 -15.537 -0.895 -9.000 1.00 0.00 C ATOM 160 CG LEU A 11 -16.265 0.377 -8.564 1.00 0.00 C ATOM 161 CD1 LEU A 11 -17.361 0.752 -9.564 1.00 0.00 C ATOM 162 CD2 LEU A 11 -16.812 0.236 -7.142 1.00 0.00 C ATOM 0 H LEU A 11 -12.349 -0.607 -9.454 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.914 -0.186 -7.862 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -15.483 -0.904 -10.089 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -16.139 -1.754 -8.703 1.00 0.00 H new ATOM 0 HG LEU A 11 -15.545 1.195 -8.553 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.863 1.660 -9.230 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.916 0.923 -10.544 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -18.086 -0.059 -9.631 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -17.325 1.154 -6.857 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -17.513 -0.598 -7.103 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -15.989 0.051 -6.452 1.00 0.00 H new ATOM 174 N SER A 12 -12.933 -2.236 -6.694 1.00 0.00 N ATOM 175 CA SER A 12 -12.678 -3.303 -5.743 1.00 0.00 C ATOM 176 C SER A 12 -11.202 -3.304 -5.343 1.00 0.00 C ATOM 177 O SER A 12 -10.849 -3.771 -4.260 1.00 0.00 O ATOM 178 CB SER A 12 -13.072 -4.663 -6.321 1.00 0.00 C ATOM 179 OG SER A 12 -14.322 -5.118 -5.812 1.00 0.00 O ATOM 0 H SER A 12 -12.247 -1.481 -6.682 1.00 0.00 H new ATOM 0 HA SER A 12 -13.288 -3.125 -4.858 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.127 -4.593 -7.407 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.298 -5.394 -6.088 1.00 0.00 H new ATOM 0 HG SER A 12 -15.048 -4.601 -6.218 1.00 0.00 H new ATOM 185 N GLY A 13 -10.379 -2.775 -6.236 1.00 0.00 N ATOM 186 CA GLY A 13 -8.948 -2.710 -5.989 1.00 0.00 C ATOM 187 C GLY A 13 -8.554 -1.352 -5.406 1.00 0.00 C ATOM 188 O GLY A 13 -9.180 -0.872 -4.463 1.00 0.00 O ATOM 0 H GLY A 13 -10.675 -2.387 -7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.658 -3.504 -5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.407 -2.881 -6.919 1.00 0.00 H new ATOM 192 N ALA A 14 -7.517 -0.770 -5.992 1.00 0.00 N ATOM 193 CA ALA A 14 -7.032 0.523 -5.542 1.00 0.00 C ATOM 194 C ALA A 14 -5.638 0.770 -6.120 1.00 0.00 C ATOM 195 O ALA A 14 -5.501 1.313 -7.214 1.00 0.00 O ATOM 196 CB ALA A 14 -7.047 0.570 -4.013 1.00 0.00 C ATOM 0 H ALA A 14 -7.000 -1.171 -6.774 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.682 1.322 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.683 1.540 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.065 0.419 -3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.403 -0.216 -3.618 1.00 0.00 H new ATOM 202 N GLN A 15 -4.635 0.356 -5.358 1.00 0.00 N ATOM 203 CA GLN A 15 -3.255 0.525 -5.780 1.00 0.00 C ATOM 204 C GLN A 15 -2.585 -0.839 -5.962 1.00 0.00 C ATOM 205 O GLN A 15 -3.208 -1.779 -6.452 1.00 0.00 O ATOM 206 CB GLN A 15 -2.478 1.388 -4.784 1.00 0.00 C ATOM 207 CG GLN A 15 -1.333 2.129 -5.478 1.00 0.00 C ATOM 208 CD GLN A 15 -1.446 3.640 -5.259 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.802 4.219 -4.401 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.299 4.243 -6.082 1.00 0.00 N ATOM 0 H GLN A 15 -4.751 -0.096 -4.451 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.250 1.042 -6.739 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.151 2.107 -4.317 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.080 0.760 -3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.378 1.772 -5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.348 1.910 -6.546 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.807 3.698 -6.779 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.445 5.250 -6.016 1.00 0.00 H new ATOM 219 N TYR A 16 -1.325 -0.903 -5.557 1.00 0.00 N ATOM 220 CA TYR A 16 -0.564 -2.136 -5.670 1.00 0.00 C ATOM 221 C TYR A 16 0.187 -2.436 -4.371 1.00 0.00 C ATOM 222 O TYR A 16 1.328 -2.012 -4.198 1.00 0.00 O ATOM 223 CB TYR A 16 0.451 -1.904 -6.791 1.00 0.00 C ATOM 224 CG TYR A 16 1.019 -0.484 -6.831 1.00 0.00 C ATOM 225 CD1 TYR A 16 0.358 0.505 -7.531 1.00 0.00 C ATOM 226 CD2 TYR A 16 2.194 -0.192 -6.169 1.00 0.00 C ATOM 227 CE1 TYR A 16 0.894 1.841 -7.570 1.00 0.00 C ATOM 228 CE2 TYR A 16 2.730 1.144 -6.207 1.00 0.00 C ATOM 229 CZ TYR A 16 2.053 2.095 -6.906 1.00 0.00 C ATOM 230 OH TYR A 16 2.559 3.357 -6.941 1.00 0.00 O ATOM 0 H TYR A 16 -0.812 -0.121 -5.150 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.225 -2.979 -5.873 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.273 -2.610 -6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.023 -2.122 -7.748 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.561 0.277 -8.050 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.712 -0.966 -5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.387 2.624 -8.114 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.648 1.386 -5.692 1.00 0.00 H new ATOM 0 HH TYR A 16 3.390 3.391 -6.422 1.00 0.00 H new ATOM 240 N GLN A 17 -0.484 -3.166 -3.492 1.00 0.00 N ATOM 241 CA GLN A 17 0.106 -3.528 -2.215 1.00 0.00 C ATOM 242 C GLN A 17 0.596 -2.278 -1.482 1.00 0.00 C ATOM 243 O GLN A 17 1.386 -2.372 -0.545 1.00 0.00 O ATOM 244 CB GLN A 17 1.244 -4.534 -2.403 1.00 0.00 C ATOM 245 CG GLN A 17 1.353 -5.469 -1.196 1.00 0.00 C ATOM 246 CD GLN A 17 2.780 -5.996 -1.039 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.708 -5.559 -1.701 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.905 -6.958 -0.129 1.00 0.00 N ATOM 0 H GLN A 17 -1.431 -3.516 -3.639 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.661 -4.005 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.072 -5.119 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.185 -4.002 -2.542 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.056 -4.938 -0.292 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.664 -6.305 -1.315 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.088 -7.278 0.391 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.818 -7.376 0.049 1.00 0.00 H new ATOM 257 N GLN A 18 0.105 -1.134 -1.938 1.00 0.00 N ATOM 258 CA GLN A 18 0.482 0.134 -1.337 1.00 0.00 C ATOM 259 C GLN A 18 1.974 0.136 -0.994 1.00 0.00 C ATOM 260 O GLN A 18 2.348 0.334 0.160 1.00 0.00 O ATOM 261 CB GLN A 18 -0.365 0.428 -0.099 1.00 0.00 C ATOM 262 CG GLN A 18 -0.149 1.863 0.386 1.00 0.00 C ATOM 263 CD GLN A 18 -0.359 1.969 1.898 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.401 0.984 2.615 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.491 3.217 2.339 1.00 0.00 N ATOM 0 H GLN A 18 -0.550 -1.059 -2.716 1.00 0.00 H new ATOM 0 HA GLN A 18 0.294 0.927 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.419 0.273 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.107 -0.271 0.697 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.860 2.188 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.839 2.532 -0.128 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.446 3.997 1.683 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.638 3.394 3.333 1.00 0.00 H new ATOM 274 N HIS A 19 2.784 -0.087 -2.019 1.00 0.00 N ATOM 275 CA HIS A 19 4.226 -0.114 -1.840 1.00 0.00 C ATOM 276 C HIS A 19 4.609 -1.279 -0.927 1.00 0.00 C ATOM 277 O HIS A 19 5.070 -2.317 -1.398 1.00 0.00 O ATOM 278 CB HIS A 19 4.735 1.235 -1.326 1.00 0.00 C ATOM 279 CG HIS A 19 5.942 1.758 -2.066 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.127 2.086 -1.431 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.135 2.007 -3.393 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.987 2.513 -2.344 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.370 2.463 -3.559 1.00 0.00 N ATOM 0 H HIS A 19 2.469 -0.250 -2.975 1.00 0.00 H new ATOM 0 HA HIS A 19 4.712 -0.278 -2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.931 1.967 -1.400 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.983 1.139 -0.269 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.406 1.858 -4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.999 2.843 -2.159 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.789 2.732 -4.449 1.00 0.00 H new ATOM 291 N GLY A 20 4.402 -1.069 0.365 1.00 0.00 N ATOM 292 CA GLY A 20 4.720 -2.089 1.349 1.00 0.00 C ATOM 293 C GLY A 20 6.193 -2.494 1.265 1.00 0.00 C ATOM 294 O GLY A 20 6.511 -3.678 1.157 1.00 0.00 O ATOM 0 H GLY A 20 4.018 -0.207 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.499 -1.716 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.089 -2.963 1.188 1.00 0.00 H new ATOM 298 N ARG A 21 7.054 -1.488 1.316 1.00 0.00 N ATOM 299 CA ARG A 21 8.486 -1.724 1.246 1.00 0.00 C ATOM 300 C ARG A 21 8.844 -2.424 -0.066 1.00 0.00 C ATOM 301 O ARG A 21 7.964 -2.892 -0.786 1.00 0.00 O ATOM 302 CB ARG A 21 8.961 -2.582 2.421 1.00 0.00 C ATOM 303 CG ARG A 21 10.251 -2.022 3.022 1.00 0.00 C ATOM 304 CD ARG A 21 9.987 -0.709 3.762 1.00 0.00 C ATOM 305 NE ARG A 21 10.817 -0.642 4.985 1.00 0.00 N ATOM 306 CZ ARG A 21 12.155 -0.462 4.983 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.827 -0.330 3.819 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.797 -0.417 6.136 1.00 0.00 N ATOM 0 H ARG A 21 6.787 -0.508 1.405 1.00 0.00 H new ATOM 0 HA ARG A 21 8.985 -0.756 1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.185 -2.619 3.186 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.126 -3.606 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.682 -2.750 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.983 -1.857 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.213 0.136 3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.932 -0.636 4.024 1.00 0.00 H new ATOM 0 HE ARG A 21 10.349 -0.738 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.324 -0.366 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.838 -0.194 3.826 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.282 -0.518 7.011 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.808 -0.282 6.152 1.00 0.00 H new ATOM 321 N ALA A 22 10.141 -2.473 -0.338 1.00 0.00 N ATOM 322 CA ALA A 22 10.627 -3.108 -1.551 1.00 0.00 C ATOM 323 C ALA A 22 11.136 -4.512 -1.218 1.00 0.00 C ATOM 324 O ALA A 22 12.326 -4.794 -1.357 1.00 0.00 O ATOM 325 CB ALA A 22 11.708 -2.232 -2.188 1.00 0.00 C ATOM 0 H ALA A 22 10.869 -2.083 0.261 1.00 0.00 H new ATOM 0 HA ALA A 22 9.822 -3.213 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.073 -2.708 -3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.288 -1.256 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.534 -2.107 -1.488 1.00 0.00 H new ATOM 331 N LEU A 23 10.210 -5.355 -0.785 1.00 0.00 N ATOM 332 CA LEU A 23 10.550 -6.722 -0.431 1.00 0.00 C ATOM 333 C LEU A 23 10.854 -7.514 -1.705 1.00 0.00 C ATOM 334 O LEU A 23 10.038 -7.553 -2.624 1.00 0.00 O ATOM 335 CB LEU A 23 9.448 -7.343 0.430 1.00 0.00 C ATOM 336 CG LEU A 23 9.205 -6.681 1.788 1.00 0.00 C ATOM 337 CD1 LEU A 23 7.782 -6.947 2.281 1.00 0.00 C ATOM 338 CD2 LEU A 23 10.258 -7.119 2.808 1.00 0.00 C ATOM 0 H LEU A 23 9.225 -5.117 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 23 11.451 -6.743 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.516 -7.320 -0.135 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.693 -8.392 0.598 1.00 0.00 H new ATOM 0 HG LEU A 23 9.306 -5.603 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.636 -6.465 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.067 -6.544 1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.627 -8.021 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.062 -6.634 3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.215 -8.201 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.249 -6.835 2.453 1.00 0.00 H new HETATM 350 N NH2 A 224 12.030 -8.125 -1.717 1.00 0.00 N TER 353 NH2 A 224