USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 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: A 1 PHE N :NH3+ 134:sc= 0.0334 (180deg=-0.00137) USER MOD Set 1.2: A 2 ASN : amide:sc= 0.212 K(o=0.25,f=-3.6!) USER MOD Single : A 14 ASN : amide:sc= -0.0074 X(o=-0.0074,f=-0.34) USER MOD Single : A 15 HIS : no HD1:sc= 0.0349 K(o=0.035,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ 135:sc= -5.86! (180deg=-8.16!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.144 -5.215 17.839 1.00 0.00 N ATOM 2 CA PHE A 1 -7.905 -4.432 17.579 1.00 0.00 C ATOM 3 C PHE A 1 -7.216 -4.977 16.340 1.00 0.00 C ATOM 4 O PHE A 1 -7.360 -4.393 15.289 1.00 0.00 O ATOM 5 CB PHE A 1 -6.962 -4.525 18.810 1.00 0.00 C ATOM 6 CG PHE A 1 -5.597 -3.885 18.490 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.475 -2.519 18.310 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.468 -4.678 18.375 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.248 -1.958 18.019 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.244 -4.117 18.085 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.132 -2.757 17.907 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.194 -5.461 18.848 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.975 -4.646 17.580 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.130 -6.086 17.271 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.158 -3.385 17.411 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.416 -4.021 19.663 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.824 -5.569 19.093 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.346 -1.887 18.398 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.548 -5.746 18.514 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.163 -0.891 17.879 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.370 -4.746 17.997 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.172 -2.318 17.680 1.00 0.00 H new ATOM 23 N ASN A 2 -6.488 -6.060 16.471 1.00 0.00 N ATOM 24 CA ASN A 2 -5.783 -6.641 15.281 1.00 0.00 C ATOM 25 C ASN A 2 -4.997 -5.518 14.571 1.00 0.00 C ATOM 26 O ASN A 2 -4.506 -4.592 15.189 1.00 0.00 O ATOM 27 CB ASN A 2 -6.864 -7.272 14.345 1.00 0.00 C ATOM 28 CG ASN A 2 -7.755 -8.240 15.132 1.00 0.00 C ATOM 29 OD1 ASN A 2 -8.639 -7.838 15.862 1.00 0.00 O ATOM 30 ND2 ASN A 2 -7.552 -9.524 15.011 1.00 0.00 N ATOM 0 H ASN A 2 -6.351 -6.566 17.346 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.072 -7.415 15.570 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.474 -6.485 13.902 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.379 -7.800 13.524 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.134 -10.183 15.528 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.811 -9.868 14.400 1.00 0.00 H new ATOM 37 N TRP A 3 -4.917 -5.664 13.284 1.00 0.00 N ATOM 38 CA TRP A 3 -4.207 -4.693 12.391 1.00 0.00 C ATOM 39 C TRP A 3 -5.209 -3.620 11.928 1.00 0.00 C ATOM 40 O TRP A 3 -4.970 -2.923 10.961 1.00 0.00 O ATOM 41 CB TRP A 3 -3.606 -5.453 11.148 1.00 0.00 C ATOM 42 CG TRP A 3 -3.871 -6.963 11.258 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.944 -7.930 11.521 1.00 0.00 C ATOM 44 CD2 TRP A 3 -5.092 -7.557 11.133 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.640 -9.042 11.542 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.933 -8.926 11.323 1.00 0.00 C ATOM 47 CE3 TRP A 3 -6.357 -7.024 10.878 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -6.040 -9.766 11.260 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -7.463 -7.866 10.817 1.00 0.00 C ATOM 50 CH2 TRP A 3 -7.302 -9.236 11.009 1.00 0.00 C ATOM 0 H TRP A 3 -5.332 -6.451 12.785 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.390 -4.217 12.933 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.048 -5.067 10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.533 -5.270 11.087 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.882 -7.808 11.676 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.203 -9.947 11.718 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.477 -5.961 10.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.920 -10.829 11.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.444 -7.458 10.621 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.160 -9.890 10.963 1.00 0.00 H new ATOM 61 N ARG A 4 -6.311 -3.521 12.634 1.00 0.00 N ATOM 62 CA ARG A 4 -7.368 -2.513 12.292 1.00 0.00 C ATOM 63 C ARG A 4 -6.769 -1.108 12.399 1.00 0.00 C ATOM 64 O ARG A 4 -7.053 -0.225 11.613 1.00 0.00 O ATOM 65 CB ARG A 4 -8.537 -2.635 13.271 1.00 0.00 C ATOM 66 CG ARG A 4 -9.162 -4.042 13.142 1.00 0.00 C ATOM 67 CD ARG A 4 -10.187 -4.269 14.273 1.00 0.00 C ATOM 68 NE ARG A 4 -10.332 -5.744 14.487 1.00 0.00 N ATOM 69 CZ ARG A 4 -10.950 -6.521 13.632 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.478 -6.030 12.542 1.00 0.00 N ATOM 71 NH2 ARG A 4 -11.017 -7.794 13.905 1.00 0.00 N ATOM 0 H ARG A 4 -6.526 -4.103 13.443 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.726 -2.692 11.278 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.191 -2.470 14.291 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.285 -1.871 13.060 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.649 -4.145 12.172 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.382 -4.802 13.189 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.854 -3.783 15.190 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.148 -3.827 14.009 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.935 -6.159 15.330 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.412 -5.031 12.349 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.956 -6.646 11.885 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.596 -8.155 14.761 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.490 -8.429 13.262 1.00 0.00 H new ATOM 85 N CYS A 5 -5.943 -0.986 13.406 1.00 0.00 N ATOM 86 CA CYS A 5 -5.234 0.294 13.709 1.00 0.00 C ATOM 87 C CYS A 5 -4.322 0.734 12.553 1.00 0.00 C ATOM 88 O CYS A 5 -3.934 1.884 12.480 1.00 0.00 O ATOM 89 CB CYS A 5 -4.431 0.087 15.000 1.00 0.00 C ATOM 90 SG CYS A 5 -4.919 1.151 16.378 1.00 0.00 S ATOM 0 H CYS A 5 -5.724 -1.745 14.051 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.963 1.094 13.838 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.531 -0.953 15.310 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.376 0.256 14.785 1.00 0.00 H new ATOM 95 N CYS A 6 -4.011 -0.203 11.689 1.00 0.00 N ATOM 96 CA CYS A 6 -3.136 0.081 10.505 1.00 0.00 C ATOM 97 C CYS A 6 -3.775 1.193 9.651 1.00 0.00 C ATOM 98 O CYS A 6 -3.098 1.946 8.979 1.00 0.00 O ATOM 99 CB CYS A 6 -3.000 -1.151 9.638 1.00 0.00 C ATOM 100 SG CYS A 6 -1.898 -0.916 8.226 1.00 0.00 S ATOM 0 H CYS A 6 -4.332 -1.169 11.755 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.155 0.386 10.870 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.628 -1.975 10.247 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.986 -1.442 9.276 1.00 0.00 H new ATOM 105 N LEU A 7 -5.083 1.237 9.728 1.00 0.00 N ATOM 106 CA LEU A 7 -5.896 2.237 8.974 1.00 0.00 C ATOM 107 C LEU A 7 -5.884 3.602 9.670 1.00 0.00 C ATOM 108 O LEU A 7 -5.907 4.621 9.005 1.00 0.00 O ATOM 109 CB LEU A 7 -7.344 1.711 8.867 1.00 0.00 C ATOM 110 CG LEU A 7 -7.385 0.284 8.239 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.840 -0.226 8.250 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.878 0.310 6.777 1.00 0.00 C ATOM 0 H LEU A 7 -5.636 0.600 10.301 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.466 2.370 7.981 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.799 1.688 9.857 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.937 2.395 8.260 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.741 -0.373 8.823 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.879 -1.224 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.204 -0.265 9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.467 0.450 7.668 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.916 -0.697 6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.510 0.972 6.185 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.851 0.673 6.755 1.00 0.00 H new ATOM 124 N ILE A 8 -5.848 3.592 10.980 1.00 0.00 N ATOM 125 CA ILE A 8 -5.833 4.884 11.736 1.00 0.00 C ATOM 126 C ILE A 8 -4.377 5.389 11.675 1.00 0.00 C ATOM 127 O ILE A 8 -3.473 4.607 11.889 1.00 0.00 O ATOM 128 CB ILE A 8 -6.253 4.662 13.227 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.762 4.270 13.368 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.072 5.999 13.998 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.110 2.927 12.706 1.00 0.00 C ATOM 0 H ILE A 8 -5.828 2.751 11.556 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.535 5.598 11.306 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.633 3.856 13.620 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.020 4.222 14.426 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.376 5.054 12.925 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.361 5.860 15.040 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.028 6.309 13.949 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.700 6.767 13.547 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.171 2.718 12.842 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.884 2.977 11.641 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.522 2.132 13.165 1.00 0.00 H new ATOM 143 N PRO A 9 -4.175 6.657 11.394 1.00 0.00 N ATOM 144 CA PRO A 9 -2.837 7.209 11.045 1.00 0.00 C ATOM 145 C PRO A 9 -2.000 7.392 12.313 1.00 0.00 C ATOM 146 O PRO A 9 -0.834 7.048 12.358 1.00 0.00 O ATOM 147 CB PRO A 9 -3.131 8.520 10.338 1.00 0.00 C ATOM 148 CG PRO A 9 -4.486 8.974 10.915 1.00 0.00 C ATOM 149 CD PRO A 9 -5.219 7.726 11.382 1.00 0.00 C ATOM 0 HA PRO A 9 -2.251 6.551 10.403 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.351 9.257 10.529 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.185 8.385 9.258 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.338 9.666 11.744 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.068 9.502 10.159 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.652 7.868 12.372 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.038 7.472 10.709 1.00 0.00 H new ATOM 157 N ALA A 10 -2.648 7.940 13.306 1.00 0.00 N ATOM 158 CA ALA A 10 -1.977 8.191 14.615 1.00 0.00 C ATOM 159 C ALA A 10 -1.617 6.872 15.313 1.00 0.00 C ATOM 160 O ALA A 10 -0.721 6.843 16.134 1.00 0.00 O ATOM 161 CB ALA A 10 -2.925 9.008 15.499 1.00 0.00 C ATOM 0 H ALA A 10 -3.626 8.228 13.265 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.051 8.740 14.444 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.450 9.201 16.461 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.152 9.955 15.010 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.848 8.450 15.656 1.00 0.00 H new ATOM 167 N CYS A 11 -2.322 5.825 14.960 1.00 0.00 N ATOM 168 CA CYS A 11 -2.056 4.492 15.580 1.00 0.00 C ATOM 169 C CYS A 11 -1.022 3.709 14.776 1.00 0.00 C ATOM 170 O CYS A 11 -0.095 3.159 15.342 1.00 0.00 O ATOM 171 CB CYS A 11 -3.346 3.677 15.639 1.00 0.00 C ATOM 172 SG CYS A 11 -3.267 2.249 16.749 1.00 0.00 S ATOM 0 H CYS A 11 -3.071 5.837 14.268 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.672 4.664 16.585 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.160 4.328 15.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.590 3.330 14.635 1.00 0.00 H new ATOM 177 N ARG A 12 -1.210 3.683 13.478 1.00 0.00 N ATOM 178 CA ARG A 12 -0.246 2.936 12.608 1.00 0.00 C ATOM 179 C ARG A 12 1.135 3.586 12.687 1.00 0.00 C ATOM 180 O ARG A 12 2.127 2.974 12.345 1.00 0.00 O ATOM 181 CB ARG A 12 -0.779 2.929 11.142 1.00 0.00 C ATOM 182 CG ARG A 12 -0.830 4.324 10.465 1.00 0.00 C ATOM 183 CD ARG A 12 0.541 4.804 9.930 1.00 0.00 C ATOM 184 NE ARG A 12 1.092 3.752 9.016 1.00 0.00 N ATOM 185 CZ ARG A 12 2.331 3.324 9.086 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.168 3.798 9.969 1.00 0.00 N ATOM 187 NH2 ARG A 12 2.700 2.403 8.240 1.00 0.00 N ATOM 0 H ARG A 12 -1.979 4.140 12.988 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.155 1.906 12.952 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.148 2.272 10.543 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.781 2.500 11.136 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.542 4.292 9.640 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.206 5.053 11.183 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.430 5.748 9.397 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.228 4.984 10.757 1.00 0.00 H new ATOM 0 HE ARG A 12 0.477 3.351 8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.864 4.518 10.625 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.126 3.449 10.003 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.034 2.042 7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.654 2.044 8.261 1.00 0.00 H new ATOM 201 N ARG A 13 1.156 4.816 13.138 1.00 0.00 N ATOM 202 CA ARG A 13 2.447 5.558 13.267 1.00 0.00 C ATOM 203 C ARG A 13 3.289 4.813 14.314 1.00 0.00 C ATOM 204 O ARG A 13 4.480 4.629 14.155 1.00 0.00 O ATOM 205 CB ARG A 13 2.154 6.999 13.738 1.00 0.00 C ATOM 206 CG ARG A 13 3.443 7.862 13.820 1.00 0.00 C ATOM 207 CD ARG A 13 3.832 8.435 12.437 1.00 0.00 C ATOM 208 NE ARG A 13 4.116 7.315 11.486 1.00 0.00 N ATOM 209 CZ ARG A 13 3.794 7.376 10.216 1.00 0.00 C ATOM 210 NH1 ARG A 13 3.208 8.429 9.712 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.076 6.345 9.470 1.00 0.00 N ATOM 0 H ARG A 13 0.329 5.340 13.424 1.00 0.00 H new ATOM 0 HA ARG A 13 2.980 5.609 12.318 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.448 7.467 13.052 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.675 6.969 14.717 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.290 8.680 14.524 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.263 7.257 14.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.024 9.057 12.050 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.709 9.075 12.532 1.00 0.00 H new ATOM 0 HE ARG A 13 4.576 6.475 11.838 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.991 9.227 10.309 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.967 8.453 8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.531 5.529 9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.841 6.354 8.477 1.00 0.00 H new ATOM 225 N ASN A 14 2.602 4.411 15.354 1.00 0.00 N ATOM 226 CA ASN A 14 3.236 3.668 16.484 1.00 0.00 C ATOM 227 C ASN A 14 3.507 2.209 16.098 1.00 0.00 C ATOM 228 O ASN A 14 4.418 1.599 16.624 1.00 0.00 O ATOM 229 CB ASN A 14 2.295 3.708 17.699 1.00 0.00 C ATOM 230 CG ASN A 14 1.925 5.160 18.028 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.767 5.522 18.068 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.876 6.021 18.269 1.00 0.00 N ATOM 0 H ASN A 14 1.601 4.572 15.468 1.00 0.00 H new ATOM 0 HA ASN A 14 4.188 4.142 16.725 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.393 3.133 17.490 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.778 3.243 18.559 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.643 6.989 18.489 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.852 5.725 18.238 1.00 0.00 H new ATOM 239 N HIS A 15 2.711 1.695 15.190 1.00 0.00 N ATOM 240 CA HIS A 15 2.884 0.281 14.741 1.00 0.00 C ATOM 241 C HIS A 15 3.831 0.243 13.543 1.00 0.00 C ATOM 242 O HIS A 15 4.980 -0.125 13.684 1.00 0.00 O ATOM 243 CB HIS A 15 1.506 -0.292 14.355 1.00 0.00 C ATOM 244 CG HIS A 15 0.586 -0.280 15.576 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.873 -0.779 16.732 1.00 0.00 N ATOM 246 CD2 HIS A 15 -0.688 0.234 15.731 1.00 0.00 C ATOM 247 CE1 HIS A 15 -0.120 -0.601 17.543 1.00 0.00 C ATOM 248 NE2 HIS A 15 -1.114 0.026 16.962 1.00 0.00 N ATOM 0 H HIS A 15 1.946 2.198 14.740 1.00 0.00 H new ATOM 0 HA HIS A 15 3.310 -0.321 15.544 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.067 0.299 13.551 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.616 -1.309 13.980 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.252 0.733 14.957 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.129 -0.929 18.572 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.011 0.292 17.369 1.00 0.00 H new ATOM 256 N LYS A 16 3.300 0.628 12.407 1.00 0.00 N ATOM 257 CA LYS A 16 4.053 0.666 11.110 1.00 0.00 C ATOM 258 C LYS A 16 4.461 -0.739 10.620 1.00 0.00 C ATOM 259 O LYS A 16 4.946 -0.884 9.515 1.00 0.00 O ATOM 260 CB LYS A 16 5.298 1.581 11.317 1.00 0.00 C ATOM 261 CG LYS A 16 6.029 1.871 9.981 1.00 0.00 C ATOM 262 CD LYS A 16 7.166 2.913 10.172 1.00 0.00 C ATOM 263 CE LYS A 16 6.630 4.367 10.246 1.00 0.00 C ATOM 264 NZ LYS A 16 5.787 4.598 11.455 1.00 0.00 N ATOM 0 H LYS A 16 2.330 0.932 12.323 1.00 0.00 H new ATOM 0 HA LYS A 16 3.408 1.067 10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.986 2.521 11.772 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.988 1.104 12.013 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.445 0.945 9.583 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.314 2.241 9.246 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.715 2.684 11.085 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.873 2.831 9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.470 5.062 10.253 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.046 4.583 9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.056 5.499 11.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.785 4.634 11.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.931 3.822 12.132 1.00 0.00 H new ATOM 278 N LYS A 17 4.250 -1.731 11.451 1.00 0.00 N ATOM 279 CA LYS A 17 4.603 -3.139 11.088 1.00 0.00 C ATOM 280 C LYS A 17 3.539 -4.127 11.574 1.00 0.00 C ATOM 281 O LYS A 17 3.473 -5.237 11.083 1.00 0.00 O ATOM 282 CB LYS A 17 5.980 -3.483 11.709 1.00 0.00 C ATOM 283 CG LYS A 17 5.923 -3.412 13.261 1.00 0.00 C ATOM 284 CD LYS A 17 7.329 -3.615 13.876 1.00 0.00 C ATOM 285 CE LYS A 17 7.871 -5.027 13.572 1.00 0.00 C ATOM 286 NZ LYS A 17 9.201 -5.201 14.220 1.00 0.00 N ATOM 0 H LYS A 17 3.842 -1.622 12.379 1.00 0.00 H new ATOM 0 HA LYS A 17 4.650 -3.222 10.002 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.284 -4.482 11.398 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.734 -2.790 11.337 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.523 -2.447 13.570 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.243 -4.175 13.639 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.014 -2.866 13.479 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.282 -3.465 14.955 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.175 -5.782 13.938 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.958 -5.170 12.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.565 -6.153 14.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.863 -4.489 13.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.104 -5.082 15.249 1.00 0.00 H new ATOM 300 N PHE A 18 2.740 -3.699 12.522 1.00 0.00 N ATOM 301 CA PHE A 18 1.661 -4.586 13.064 1.00 0.00 C ATOM 302 C PHE A 18 0.683 -4.862 11.913 1.00 0.00 C ATOM 303 O PHE A 18 0.026 -5.884 11.865 1.00 0.00 O ATOM 304 CB PHE A 18 0.947 -3.859 14.193 1.00 0.00 C ATOM 305 CG PHE A 18 0.147 -4.867 15.039 1.00 0.00 C ATOM 306 CD1 PHE A 18 -1.078 -5.348 14.610 1.00 0.00 C ATOM 307 CD2 PHE A 18 0.656 -5.313 16.246 1.00 0.00 C ATOM 308 CE1 PHE A 18 -1.779 -6.258 15.374 1.00 0.00 C ATOM 309 CE2 PHE A 18 -0.045 -6.223 17.008 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.263 -6.697 16.572 1.00 0.00 C ATOM 0 H PHE A 18 2.788 -2.772 12.945 1.00 0.00 H new ATOM 0 HA PHE A 18 2.067 -5.521 13.451 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.672 -3.339 14.819 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.278 -3.102 13.784 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.488 -5.008 13.670 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.610 -4.945 16.594 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.735 -6.627 15.031 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.361 -6.565 17.948 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.811 -7.411 17.169 1.00 0.00 H new ATOM 320 N CYS A 19 0.652 -3.894 11.030 1.00 0.00 N ATOM 321 CA CYS A 19 -0.222 -3.930 9.814 1.00 0.00 C ATOM 322 C CYS A 19 -0.201 -5.307 9.129 1.00 0.00 C ATOM 323 O CYS A 19 0.841 -5.883 8.880 1.00 0.00 O ATOM 324 CB CYS A 19 0.267 -2.855 8.826 1.00 0.00 C ATOM 325 SG CYS A 19 -0.098 -1.109 9.116 1.00 0.00 S ATOM 0 H CYS A 19 1.218 -3.049 11.105 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.249 -3.736 10.123 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.351 -2.950 8.757 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.138 -3.110 7.847 1.00 0.00 H new