USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 Set 1.1: A 14 ASN : amide:sc= 0 K(o=-0.45,f=-2!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.447 X(o=-0.45,f=-0.71) USER MOD Set 2.1: A 1 PHE N :NH3+ 139:sc= 0.0196 (180deg=0) USER MOD Set 2.2: A 2 ASN :FLIP amide:sc=-0.00575 F(o=-1.1,f=0.014) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -157:sc= -1.49 (180deg=-2.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.521 -3.819 18.601 1.00 0.00 N ATOM 2 CA PHE A 1 -7.215 -3.425 18.008 1.00 0.00 C ATOM 3 C PHE A 1 -7.022 -4.142 16.676 1.00 0.00 C ATOM 4 O PHE A 1 -7.425 -3.603 15.666 1.00 0.00 O ATOM 5 CB PHE A 1 -6.077 -3.782 19.012 1.00 0.00 C ATOM 6 CG PHE A 1 -4.685 -3.623 18.365 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.226 -2.389 17.940 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.874 -4.731 18.197 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.979 -2.268 17.358 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.630 -4.611 17.616 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.181 -3.380 17.195 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.409 -3.961 19.625 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.220 -3.068 18.430 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.849 -4.703 18.163 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.191 -2.352 17.820 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.148 -3.138 19.889 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.204 -4.808 19.358 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.847 -1.514 18.064 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.219 -5.700 18.525 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.629 -1.300 17.030 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.007 -5.484 17.491 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.207 -3.286 16.739 1.00 0.00 H new ATOM 23 N ASN A 2 -6.429 -5.314 16.679 1.00 0.00 N ATOM 24 CA ASN A 2 -6.214 -6.053 15.392 1.00 0.00 C ATOM 25 C ASN A 2 -5.452 -5.113 14.443 1.00 0.00 C ATOM 26 O ASN A 2 -4.629 -4.319 14.858 1.00 0.00 O ATOM 27 CB ASN A 2 -7.615 -6.458 14.820 1.00 0.00 C ATOM 28 CG ASN A 2 -8.397 -7.250 15.875 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.005 -6.601 16.831 1.00 0.00 O flip ATOM 30 ND2 ASN A 2 -8.462 -8.463 15.837 1.00 0.00 N flip ATOM 0 H ASN A 2 -6.086 -5.789 17.514 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.630 -6.964 15.526 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.173 -5.566 14.534 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.490 -7.059 13.919 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.989 -8.976 15.093 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.989 -8.968 16.549 1.00 0.00 H new ATOM 37 N TRP A 3 -5.769 -5.255 13.194 1.00 0.00 N ATOM 38 CA TRP A 3 -5.155 -4.439 12.101 1.00 0.00 C ATOM 39 C TRP A 3 -6.009 -3.178 11.898 1.00 0.00 C ATOM 40 O TRP A 3 -5.826 -2.456 10.936 1.00 0.00 O ATOM 41 CB TRP A 3 -5.105 -5.277 10.769 1.00 0.00 C ATOM 42 CG TRP A 3 -5.579 -6.717 11.025 1.00 0.00 C ATOM 43 CD1 TRP A 3 -4.794 -7.832 11.080 1.00 0.00 C ATOM 44 CD2 TRP A 3 -6.871 -7.085 11.261 1.00 0.00 C ATOM 45 NE1 TRP A 3 -5.636 -8.803 11.343 1.00 0.00 N ATOM 46 CE2 TRP A 3 -6.901 -8.461 11.472 1.00 0.00 C ATOM 47 CE3 TRP A 3 -8.047 -6.337 11.329 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -8.109 -9.093 11.750 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -9.253 -6.972 11.607 1.00 0.00 C ATOM 50 CH2 TRP A 3 -9.282 -8.348 11.819 1.00 0.00 C ATOM 0 H TRP A 3 -6.458 -5.931 12.865 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.137 -4.159 12.371 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.735 -4.809 10.013 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.089 -5.286 10.375 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.725 -7.899 10.939 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.328 -9.770 11.442 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.021 -5.270 11.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.136 -10.160 11.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.166 -6.398 11.658 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.219 -8.839 12.038 1.00 0.00 H new ATOM 61 N ARG A 4 -6.920 -2.952 12.816 1.00 0.00 N ATOM 62 CA ARG A 4 -7.811 -1.754 12.732 1.00 0.00 C ATOM 63 C ARG A 4 -6.911 -0.520 12.774 1.00 0.00 C ATOM 64 O ARG A 4 -7.110 0.445 12.064 1.00 0.00 O ATOM 65 CB ARG A 4 -8.770 -1.728 13.932 1.00 0.00 C ATOM 66 CG ARG A 4 -9.827 -0.599 13.802 1.00 0.00 C ATOM 67 CD ARG A 4 -10.750 -0.838 12.587 1.00 0.00 C ATOM 68 NE ARG A 4 -11.770 0.257 12.542 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.839 0.240 13.302 1.00 0.00 C ATOM 70 NH1 ARG A 4 -13.054 -0.743 14.136 1.00 0.00 N ATOM 71 NH2 ARG A 4 -13.678 1.235 13.198 1.00 0.00 N ATOM 0 H ARG A 4 -7.084 -3.552 13.625 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.404 -1.779 11.818 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.275 -2.691 14.015 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.199 -1.588 14.850 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.425 -0.550 14.712 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.325 0.363 13.698 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.168 -0.851 11.666 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.240 -1.808 12.668 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.630 1.039 11.902 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.386 -1.511 14.202 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.890 -0.742 14.721 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.492 1.993 12.541 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.520 1.255 13.774 1.00 0.00 H new ATOM 85 N CYS A 5 -5.936 -0.639 13.637 1.00 0.00 N ATOM 86 CA CYS A 5 -4.934 0.445 13.848 1.00 0.00 C ATOM 87 C CYS A 5 -4.076 0.700 12.615 1.00 0.00 C ATOM 88 O CYS A 5 -3.553 1.786 12.453 1.00 0.00 O ATOM 89 CB CYS A 5 -4.072 0.050 15.051 1.00 0.00 C ATOM 90 SG CYS A 5 -4.582 0.865 16.580 1.00 0.00 S ATOM 0 H CYS A 5 -5.790 -1.464 14.219 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.455 1.383 14.038 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.121 -1.030 15.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.031 0.298 14.843 1.00 0.00 H new ATOM 95 N CYS A 6 -3.957 -0.305 11.784 1.00 0.00 N ATOM 96 CA CYS A 6 -3.143 -0.162 10.538 1.00 0.00 C ATOM 97 C CYS A 6 -3.863 0.863 9.640 1.00 0.00 C ATOM 98 O CYS A 6 -3.251 1.528 8.827 1.00 0.00 O ATOM 99 CB CYS A 6 -3.060 -1.514 9.829 1.00 0.00 C ATOM 100 SG CYS A 6 -1.831 -1.697 8.516 1.00 0.00 S ATOM 0 H CYS A 6 -4.389 -1.220 11.915 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.130 0.171 10.763 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.863 -2.277 10.582 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.040 -1.731 9.404 1.00 0.00 H new ATOM 105 N LEU A 7 -5.157 0.937 9.839 1.00 0.00 N ATOM 106 CA LEU A 7 -6.029 1.873 9.067 1.00 0.00 C ATOM 107 C LEU A 7 -6.040 3.246 9.760 1.00 0.00 C ATOM 108 O LEU A 7 -6.242 4.255 9.111 1.00 0.00 O ATOM 109 CB LEU A 7 -7.465 1.303 9.010 1.00 0.00 C ATOM 110 CG LEU A 7 -7.467 -0.171 8.505 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.910 -0.711 8.535 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.929 -0.257 7.056 1.00 0.00 C ATOM 0 H LEU A 7 -5.657 0.371 10.524 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.645 1.985 8.053 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.918 1.351 10.000 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.077 1.917 8.349 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.823 -0.763 9.155 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.920 -1.742 8.183 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.292 -0.672 9.555 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.540 -0.101 7.888 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.940 -1.295 6.725 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.560 0.340 6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.908 0.124 7.024 1.00 0.00 H new ATOM 124 N ILE A 8 -5.822 3.248 11.056 1.00 0.00 N ATOM 125 CA ILE A 8 -5.808 4.536 11.825 1.00 0.00 C ATOM 126 C ILE A 8 -4.431 5.175 11.573 1.00 0.00 C ATOM 127 O ILE A 8 -3.452 4.459 11.585 1.00 0.00 O ATOM 128 CB ILE A 8 -5.955 4.283 13.347 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.208 3.432 13.694 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.996 5.646 14.093 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.514 4.103 13.260 1.00 0.00 C ATOM 0 H ILE A 8 -5.653 2.412 11.615 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.635 5.170 11.505 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.090 3.706 13.674 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.126 2.458 13.211 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.235 3.254 14.769 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.099 5.472 15.164 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.073 6.193 13.902 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.845 6.230 13.737 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.357 3.465 13.527 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.613 5.065 13.763 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.503 4.257 12.181 1.00 0.00 H new ATOM 143 N PRO A 9 -4.365 6.469 11.358 1.00 0.00 N ATOM 144 CA PRO A 9 -3.086 7.180 11.065 1.00 0.00 C ATOM 145 C PRO A 9 -2.289 7.391 12.357 1.00 0.00 C ATOM 146 O PRO A 9 -1.086 7.218 12.396 1.00 0.00 O ATOM 147 CB PRO A 9 -3.512 8.484 10.417 1.00 0.00 C ATOM 148 CG PRO A 9 -4.914 8.762 11.004 1.00 0.00 C ATOM 149 CD PRO A 9 -5.521 7.413 11.370 1.00 0.00 C ATOM 0 HA PRO A 9 -2.422 6.620 10.407 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.816 9.290 10.650 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.546 8.396 9.331 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.844 9.404 11.882 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.539 9.282 10.278 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.998 7.445 12.350 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.286 7.114 10.653 1.00 0.00 H new ATOM 157 N ALA A 10 -3.019 7.766 13.374 1.00 0.00 N ATOM 158 CA ALA A 10 -2.411 8.019 14.713 1.00 0.00 C ATOM 159 C ALA A 10 -1.984 6.720 15.410 1.00 0.00 C ATOM 160 O ALA A 10 -1.334 6.778 16.437 1.00 0.00 O ATOM 161 CB ALA A 10 -3.439 8.763 15.575 1.00 0.00 C ATOM 0 H ALA A 10 -4.028 7.910 13.332 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.510 8.618 14.579 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.015 8.958 16.560 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.698 9.708 15.098 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.335 8.152 15.681 1.00 0.00 H new ATOM 167 N CYS A 11 -2.353 5.595 14.844 1.00 0.00 N ATOM 168 CA CYS A 11 -1.983 4.281 15.457 1.00 0.00 C ATOM 169 C CYS A 11 -1.059 3.467 14.550 1.00 0.00 C ATOM 170 O CYS A 11 -0.159 2.810 15.034 1.00 0.00 O ATOM 171 CB CYS A 11 -3.244 3.470 15.724 1.00 0.00 C ATOM 172 SG CYS A 11 -3.039 2.121 16.915 1.00 0.00 S ATOM 0 H CYS A 11 -2.895 5.531 13.983 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.454 4.491 16.386 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.022 4.142 16.087 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.598 3.053 14.781 1.00 0.00 H new ATOM 177 N ARG A 12 -1.309 3.532 13.264 1.00 0.00 N ATOM 178 CA ARG A 12 -0.451 2.762 12.294 1.00 0.00 C ATOM 179 C ARG A 12 1.015 3.185 12.409 1.00 0.00 C ATOM 180 O ARG A 12 1.903 2.425 12.084 1.00 0.00 O ATOM 181 CB ARG A 12 -0.952 3.001 10.834 1.00 0.00 C ATOM 182 CG ARG A 12 -0.887 4.489 10.413 1.00 0.00 C ATOM 183 CD ARG A 12 0.481 4.897 9.837 1.00 0.00 C ATOM 184 NE ARG A 12 0.464 6.387 9.694 1.00 0.00 N ATOM 185 CZ ARG A 12 1.548 7.115 9.807 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.710 6.566 10.047 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.427 8.407 9.673 1.00 0.00 N ATOM 0 H ARG A 12 -2.061 4.078 12.843 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.527 1.702 12.537 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.350 2.407 10.146 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.979 2.648 10.745 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.660 4.684 9.669 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.111 5.115 11.277 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.288 4.581 10.498 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.653 4.418 8.873 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.423 6.852 9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.784 5.554 10.150 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.542 7.150 10.131 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.512 8.817 9.487 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.248 9.007 9.754 1.00 0.00 H new ATOM 201 N ARG A 13 1.218 4.393 12.870 1.00 0.00 N ATOM 202 CA ARG A 13 2.600 4.937 13.038 1.00 0.00 C ATOM 203 C ARG A 13 3.361 4.127 14.101 1.00 0.00 C ATOM 204 O ARG A 13 4.549 3.900 13.983 1.00 0.00 O ATOM 205 CB ARG A 13 2.479 6.427 13.443 1.00 0.00 C ATOM 206 CG ARG A 13 1.632 6.593 14.734 1.00 0.00 C ATOM 207 CD ARG A 13 1.415 8.086 15.027 1.00 0.00 C ATOM 208 NE ARG A 13 2.747 8.729 15.255 1.00 0.00 N ATOM 209 CZ ARG A 13 2.853 10.018 15.470 1.00 0.00 C ATOM 210 NH1 ARG A 13 1.791 10.779 15.490 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.045 10.511 15.662 1.00 0.00 N ATOM 0 H ARG A 13 0.473 5.035 13.141 1.00 0.00 H new ATOM 0 HA ARG A 13 3.162 4.858 12.108 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.473 6.845 13.601 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.022 6.991 12.630 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.671 6.093 14.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.137 6.118 15.575 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.903 8.564 14.192 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.780 8.211 15.904 1.00 0.00 H new ATOM 0 HE ARG A 13 3.589 8.153 15.243 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.869 10.371 15.338 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.884 11.781 15.658 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.860 9.898 15.642 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.162 11.510 15.832 1.00 0.00 H new ATOM 225 N ASN A 14 2.628 3.720 15.106 1.00 0.00 N ATOM 226 CA ASN A 14 3.200 2.917 16.231 1.00 0.00 C ATOM 227 C ASN A 14 3.150 1.419 15.886 1.00 0.00 C ATOM 228 O ASN A 14 3.960 0.646 16.360 1.00 0.00 O ATOM 229 CB ASN A 14 2.373 3.210 17.496 1.00 0.00 C ATOM 230 CG ASN A 14 2.899 2.379 18.675 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.413 1.302 18.958 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.889 2.845 19.385 1.00 0.00 N ATOM 0 H ASN A 14 1.631 3.916 15.196 1.00 0.00 H new ATOM 0 HA ASN A 14 4.242 3.187 16.400 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.426 4.272 17.737 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.324 2.976 17.316 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.250 2.306 20.172 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.302 3.748 19.153 1.00 0.00 H new ATOM 239 N HIS A 15 2.193 1.071 15.065 1.00 0.00 N ATOM 240 CA HIS A 15 1.997 -0.346 14.626 1.00 0.00 C ATOM 241 C HIS A 15 2.349 -0.499 13.141 1.00 0.00 C ATOM 242 O HIS A 15 1.760 -1.291 12.430 1.00 0.00 O ATOM 243 CB HIS A 15 0.524 -0.707 14.909 1.00 0.00 C ATOM 244 CG HIS A 15 0.310 -0.674 16.425 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.609 -1.637 17.232 1.00 0.00 N ATOM 246 CD2 HIS A 15 -0.208 0.312 17.246 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.309 -1.298 18.446 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.202 -0.093 18.501 1.00 0.00 N ATOM 0 H HIS A 15 1.520 1.728 14.669 1.00 0.00 H new ATOM 0 HA HIS A 15 2.654 -1.024 15.170 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.143 -0.001 14.415 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.291 -1.695 14.513 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.565 1.274 16.908 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.462 -1.931 19.307 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.522 0.415 19.325 1.00 0.00 H new ATOM 256 N LYS A 16 3.316 0.279 12.721 1.00 0.00 N ATOM 257 CA LYS A 16 3.774 0.247 11.306 1.00 0.00 C ATOM 258 C LYS A 16 4.416 -1.103 10.968 1.00 0.00 C ATOM 259 O LYS A 16 4.252 -1.607 9.874 1.00 0.00 O ATOM 260 CB LYS A 16 4.778 1.408 11.088 1.00 0.00 C ATOM 261 CG LYS A 16 6.032 1.268 11.985 1.00 0.00 C ATOM 262 CD LYS A 16 6.939 2.520 11.866 1.00 0.00 C ATOM 263 CE LYS A 16 7.439 2.718 10.418 1.00 0.00 C ATOM 264 NZ LYS A 16 8.388 3.866 10.373 1.00 0.00 N ATOM 0 H LYS A 16 3.813 0.945 13.313 1.00 0.00 H new ATOM 0 HA LYS A 16 2.919 0.371 10.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.082 1.432 10.042 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.286 2.357 11.299 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.728 1.131 13.023 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.593 0.379 11.697 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.386 3.403 12.186 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.792 2.418 12.536 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.931 1.812 10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.596 2.903 9.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.725 4.000 9.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.904 4.729 10.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.198 3.671 10.996 1.00 0.00 H new ATOM 278 N LYS A 17 5.131 -1.643 11.923 1.00 0.00 N ATOM 279 CA LYS A 17 5.802 -2.965 11.712 1.00 0.00 C ATOM 280 C LYS A 17 4.756 -4.059 11.877 1.00 0.00 C ATOM 281 O LYS A 17 4.780 -5.063 11.191 1.00 0.00 O ATOM 282 CB LYS A 17 6.930 -3.169 12.753 1.00 0.00 C ATOM 283 CG LYS A 17 8.013 -2.067 12.671 1.00 0.00 C ATOM 284 CD LYS A 17 8.693 -2.057 11.279 1.00 0.00 C ATOM 285 CE LYS A 17 9.861 -1.052 11.276 1.00 0.00 C ATOM 286 NZ LYS A 17 9.371 0.318 11.596 1.00 0.00 N ATOM 0 H LYS A 17 5.280 -1.226 12.842 1.00 0.00 H new ATOM 0 HA LYS A 17 6.242 -3.000 10.715 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.500 -3.178 13.754 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.394 -4.143 12.596 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.562 -1.094 12.866 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.763 -2.231 13.445 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.059 -3.055 11.036 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.967 -1.788 10.512 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.612 -1.356 12.005 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.346 -1.052 10.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.040 1.022 11.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.438 0.463 11.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.293 0.427 12.627 1.00 0.00 H new ATOM 300 N PHE A 18 3.867 -3.809 12.801 1.00 0.00 N ATOM 301 CA PHE A 18 2.756 -4.762 13.101 1.00 0.00 C ATOM 302 C PHE A 18 1.913 -4.905 11.832 1.00 0.00 C ATOM 303 O PHE A 18 1.290 -5.919 11.584 1.00 0.00 O ATOM 304 CB PHE A 18 1.914 -4.174 14.207 1.00 0.00 C ATOM 305 CG PHE A 18 0.826 -5.164 14.660 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.121 -6.186 15.544 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.466 -5.043 14.178 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.139 -7.072 15.939 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.447 -5.928 14.572 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.145 -6.943 15.454 1.00 0.00 C ATOM 0 H PHE A 18 3.864 -2.965 13.374 1.00 0.00 H new ATOM 0 HA PHE A 18 3.137 -5.735 13.411 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.550 -3.915 15.054 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.449 -3.250 13.863 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.125 -6.291 15.927 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.708 -4.249 13.487 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.377 -7.868 16.629 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.452 -5.826 14.190 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.913 -7.636 15.765 1.00 0.00 H new ATOM 320 N CYS A 19 1.958 -3.833 11.082 1.00 0.00 N ATOM 321 CA CYS A 19 1.206 -3.739 9.793 1.00 0.00 C ATOM 322 C CYS A 19 1.623 -2.483 9.019 1.00 0.00 C ATOM 323 O CYS A 19 2.176 -2.550 7.939 1.00 0.00 O ATOM 324 CB CYS A 19 -0.287 -3.689 10.101 1.00 0.00 C ATOM 325 SG CYS A 19 -1.423 -3.664 8.696 1.00 0.00 S ATOM 0 H CYS A 19 2.497 -2.999 11.315 1.00 0.00 H new ATOM 0 HA CYS A 19 1.431 -4.609 9.176 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.533 -4.553 10.718 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.477 -2.801 10.704 1.00 0.00 H new HETATM 330 N NH2 A 20 1.377 -1.310 9.537 1.00 0.00 N TER 333 NH2 A 20