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 1 PHE N :NH3+ -112:sc= 0.028 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= 0.0247 K(o=0.053,f=-0.71) USER MOD Single : A 14 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.2) USER MOD Single : A 15 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-5.5!) USER MOD Single : A 16 LYS NZ :NH3+ -129:sc= -4.28! (180deg=-6.41!) USER MOD Single : A 17 LYS NZ :NH3+ 135:sc= -0.0794 (180deg=-0.548) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.825 -6.093 17.758 1.00 0.00 N ATOM 2 CA PHE A 1 -8.649 -5.246 17.421 1.00 0.00 C ATOM 3 C PHE A 1 -8.349 -5.389 15.934 1.00 0.00 C ATOM 4 O PHE A 1 -8.699 -4.509 15.176 1.00 0.00 O ATOM 5 CB PHE A 1 -7.434 -5.698 18.279 1.00 0.00 C ATOM 6 CG PHE A 1 -6.185 -4.862 17.944 1.00 0.00 C ATOM 7 CD1 PHE A 1 -6.057 -3.568 18.415 1.00 0.00 C ATOM 8 CD2 PHE A 1 -5.170 -5.396 17.168 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.935 -2.822 18.117 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.049 -4.650 16.869 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.931 -3.362 17.343 1.00 0.00 C ATOM 0 H1 PHE A 1 -10.631 -5.485 18.008 1.00 0.00 H new ATOM 0 H2 PHE A 1 -10.076 -6.681 16.937 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.591 -6.707 18.565 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.856 -4.198 17.638 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.673 -5.595 19.338 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.229 -6.753 18.100 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.841 -3.138 19.021 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.257 -6.405 16.794 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.844 -1.813 18.491 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.263 -5.076 16.263 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.054 -2.777 17.109 1.00 0.00 H new ATOM 23 N ASN A 2 -7.722 -6.470 15.540 1.00 0.00 N ATOM 24 CA ASN A 2 -7.400 -6.661 14.087 1.00 0.00 C ATOM 25 C ASN A 2 -6.579 -5.451 13.606 1.00 0.00 C ATOM 26 O ASN A 2 -5.829 -4.847 14.348 1.00 0.00 O ATOM 27 CB ASN A 2 -8.745 -6.800 13.299 1.00 0.00 C ATOM 28 CG ASN A 2 -9.588 -7.926 13.907 1.00 0.00 C ATOM 29 OD1 ASN A 2 -10.263 -7.747 14.901 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.576 -9.100 13.338 1.00 0.00 N ATOM 0 H ASN A 2 -7.420 -7.225 16.155 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.809 -7.562 13.921 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.297 -5.861 13.334 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.542 -7.011 12.249 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.131 -9.861 13.728 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.011 -9.256 12.503 1.00 0.00 H new ATOM 37 N TRP A 3 -6.768 -5.147 12.359 1.00 0.00 N ATOM 38 CA TRP A 3 -6.075 -4.007 11.684 1.00 0.00 C ATOM 39 C TRP A 3 -6.821 -2.699 11.976 1.00 0.00 C ATOM 40 O TRP A 3 -6.422 -1.663 11.483 1.00 0.00 O ATOM 41 CB TRP A 3 -6.031 -4.252 10.133 1.00 0.00 C ATOM 42 CG TRP A 3 -6.528 -5.670 9.809 1.00 0.00 C ATOM 43 CD1 TRP A 3 -5.759 -6.748 9.480 1.00 0.00 C ATOM 44 CD2 TRP A 3 -7.833 -6.062 9.836 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.623 -7.723 9.327 1.00 0.00 N ATOM 46 CE2 TRP A 3 -7.890 -7.416 9.518 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.002 -5.356 10.126 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.116 -8.071 9.491 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.228 -6.014 10.098 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.284 -7.370 9.781 1.00 0.00 C ATOM 0 H TRP A 3 -7.402 -5.662 11.748 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.057 -3.934 12.066 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.651 -3.515 9.623 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.013 -4.122 9.765 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.685 -6.789 9.371 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.330 -8.667 9.074 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.955 -4.305 10.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.163 -9.122 9.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.136 -5.474 10.322 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.236 -7.879 9.760 1.00 0.00 H new ATOM 61 N ARG A 4 -7.871 -2.776 12.764 1.00 0.00 N ATOM 62 CA ARG A 4 -8.669 -1.553 13.109 1.00 0.00 C ATOM 63 C ARG A 4 -7.773 -0.382 13.515 1.00 0.00 C ATOM 64 O ARG A 4 -8.045 0.760 13.196 1.00 0.00 O ATOM 65 CB ARG A 4 -9.627 -1.856 14.274 1.00 0.00 C ATOM 66 CG ARG A 4 -10.768 -2.807 13.817 1.00 0.00 C ATOM 67 CD ARG A 4 -11.987 -2.016 13.265 1.00 0.00 C ATOM 68 NE ARG A 4 -11.576 -1.101 12.149 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.383 0.186 12.326 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.538 0.741 13.499 1.00 0.00 N ATOM 71 NH2 ARG A 4 -11.034 0.900 11.293 1.00 0.00 N ATOM 0 H ARG A 4 -8.211 -3.640 13.186 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.227 -1.275 12.215 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.075 -2.312 15.096 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.052 -0.926 14.653 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.393 -3.482 13.048 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.085 -3.425 14.657 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.745 -2.713 12.908 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.441 -1.435 14.068 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.441 -1.494 11.217 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.814 0.173 14.300 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.383 1.743 13.614 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.919 0.456 10.382 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.876 1.902 11.396 1.00 0.00 H new ATOM 85 N CYS A 5 -6.724 -0.734 14.212 1.00 0.00 N ATOM 86 CA CYS A 5 -5.742 0.280 14.691 1.00 0.00 C ATOM 87 C CYS A 5 -4.866 0.663 13.497 1.00 0.00 C ATOM 88 O CYS A 5 -4.685 1.827 13.214 1.00 0.00 O ATOM 89 CB CYS A 5 -4.905 -0.346 15.809 1.00 0.00 C ATOM 90 SG CYS A 5 -3.856 0.708 16.846 1.00 0.00 S ATOM 0 H CYS A 5 -6.504 -1.695 14.472 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.231 1.171 15.085 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.590 -0.875 16.471 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.261 -1.097 15.352 1.00 0.00 H new ATOM 95 N CYS A 6 -4.355 -0.344 12.832 1.00 0.00 N ATOM 96 CA CYS A 6 -3.474 -0.128 11.637 1.00 0.00 C ATOM 97 C CYS A 6 -4.120 0.753 10.551 1.00 0.00 C ATOM 98 O CYS A 6 -3.421 1.309 9.725 1.00 0.00 O ATOM 99 CB CYS A 6 -3.116 -1.497 11.040 1.00 0.00 C ATOM 100 SG CYS A 6 -2.227 -2.659 12.105 1.00 0.00 S ATOM 0 H CYS A 6 -4.513 -1.323 13.069 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.586 0.404 11.978 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.040 -1.976 10.716 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.514 -1.329 10.147 1.00 0.00 H new ATOM 105 N LEU A 7 -5.426 0.860 10.583 1.00 0.00 N ATOM 106 CA LEU A 7 -6.155 1.695 9.574 1.00 0.00 C ATOM 107 C LEU A 7 -6.041 3.171 9.990 1.00 0.00 C ATOM 108 O LEU A 7 -6.076 4.058 9.160 1.00 0.00 O ATOM 109 CB LEU A 7 -7.638 1.246 9.532 1.00 0.00 C ATOM 110 CG LEU A 7 -7.763 -0.193 8.939 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.209 -0.698 9.104 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.421 -0.192 7.429 1.00 0.00 C ATOM 0 H LEU A 7 -6.024 0.401 11.270 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.725 1.572 8.580 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.058 1.268 10.537 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.218 1.945 8.929 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.067 -0.841 9.472 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.293 -1.702 8.689 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.468 -0.720 10.162 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.890 -0.030 8.577 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.514 -1.204 7.034 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.109 0.468 6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.399 0.160 7.288 1.00 0.00 H new ATOM 124 N ILE A 8 -5.909 3.373 11.277 1.00 0.00 N ATOM 125 CA ILE A 8 -5.777 4.748 11.854 1.00 0.00 C ATOM 126 C ILE A 8 -4.304 5.179 11.648 1.00 0.00 C ATOM 127 O ILE A 8 -3.420 4.364 11.832 1.00 0.00 O ATOM 128 CB ILE A 8 -6.120 4.705 13.370 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.552 4.117 13.546 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.079 6.148 13.935 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.871 3.887 15.035 1.00 0.00 C ATOM 0 H ILE A 8 -5.887 2.624 11.969 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.455 5.453 11.372 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.401 4.083 13.903 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.285 4.798 13.114 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.632 3.175 13.003 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.318 6.129 14.998 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.082 6.565 13.795 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.808 6.765 13.410 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.876 3.476 15.133 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.150 3.187 15.458 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.813 4.835 15.570 1.00 0.00 H new ATOM 143 N PRO A 9 -4.064 6.421 11.285 1.00 0.00 N ATOM 144 CA PRO A 9 -2.689 6.942 11.021 1.00 0.00 C ATOM 145 C PRO A 9 -1.951 7.082 12.356 1.00 0.00 C ATOM 146 O PRO A 9 -0.768 6.822 12.453 1.00 0.00 O ATOM 147 CB PRO A 9 -2.889 8.277 10.326 1.00 0.00 C ATOM 148 CG PRO A 9 -4.287 8.742 10.761 1.00 0.00 C ATOM 149 CD PRO A 9 -5.093 7.485 11.084 1.00 0.00 C ATOM 0 HA PRO A 9 -2.085 6.284 10.396 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.124 8.995 10.621 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.827 8.172 9.243 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.223 9.394 11.632 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.767 9.315 9.968 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.701 7.623 11.978 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.774 7.230 10.271 1.00 0.00 H new ATOM 157 N ALA A 10 -2.711 7.495 13.340 1.00 0.00 N ATOM 158 CA ALA A 10 -2.165 7.692 14.721 1.00 0.00 C ATOM 159 C ALA A 10 -1.614 6.386 15.320 1.00 0.00 C ATOM 160 O ALA A 10 -0.869 6.413 16.281 1.00 0.00 O ATOM 161 CB ALA A 10 -3.283 8.239 15.617 1.00 0.00 C ATOM 0 H ALA A 10 -3.704 7.708 13.244 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.335 8.396 14.663 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.900 8.388 16.627 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.636 9.190 15.219 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.109 7.528 15.643 1.00 0.00 H new ATOM 167 N CYS A 11 -2.002 5.284 14.727 1.00 0.00 N ATOM 168 CA CYS A 11 -1.546 3.940 15.197 1.00 0.00 C ATOM 169 C CYS A 11 -0.425 3.453 14.283 1.00 0.00 C ATOM 170 O CYS A 11 0.635 3.080 14.738 1.00 0.00 O ATOM 171 CB CYS A 11 -2.681 2.935 15.119 1.00 0.00 C ATOM 172 SG CYS A 11 -2.301 1.255 15.679 1.00 0.00 S ATOM 0 H CYS A 11 -2.628 5.260 13.922 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.206 4.028 16.229 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.515 3.313 15.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.022 2.883 14.085 1.00 0.00 H new ATOM 177 N ARG A 12 -0.726 3.486 13.010 1.00 0.00 N ATOM 178 CA ARG A 12 0.222 3.050 11.941 1.00 0.00 C ATOM 179 C ARG A 12 1.582 3.736 12.056 1.00 0.00 C ATOM 180 O ARG A 12 2.598 3.133 11.775 1.00 0.00 O ATOM 181 CB ARG A 12 -0.483 3.344 10.573 1.00 0.00 C ATOM 182 CG ARG A 12 0.499 3.494 9.372 1.00 0.00 C ATOM 183 CD ARG A 12 0.943 4.974 9.265 1.00 0.00 C ATOM 184 NE ARG A 12 1.984 5.110 8.201 1.00 0.00 N ATOM 185 CZ ARG A 12 2.833 6.111 8.203 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.795 7.023 9.139 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.713 6.171 7.243 1.00 0.00 N ATOM 0 H ARG A 12 -1.626 3.810 12.655 1.00 0.00 H new ATOM 0 HA ARG A 12 0.444 1.987 12.035 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.184 2.538 10.357 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.068 4.259 10.667 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.367 2.850 9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.015 3.179 8.448 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.086 5.605 9.032 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.339 5.315 10.221 1.00 0.00 H new ATOM 0 HE ARG A 12 2.036 4.412 7.459 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.099 6.963 9.882 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.462 7.795 9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.728 5.453 6.519 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.387 6.936 7.216 1.00 0.00 H new ATOM 201 N ARG A 13 1.553 4.975 12.471 1.00 0.00 N ATOM 202 CA ARG A 13 2.832 5.746 12.616 1.00 0.00 C ATOM 203 C ARG A 13 3.748 5.079 13.657 1.00 0.00 C ATOM 204 O ARG A 13 4.958 5.141 13.553 1.00 0.00 O ATOM 205 CB ARG A 13 2.488 7.199 13.036 1.00 0.00 C ATOM 206 CG ARG A 13 1.790 7.224 14.410 1.00 0.00 C ATOM 207 CD ARG A 13 1.416 8.663 14.773 1.00 0.00 C ATOM 208 NE ARG A 13 0.789 8.636 16.131 1.00 0.00 N ATOM 209 CZ ARG A 13 0.082 9.639 16.586 1.00 0.00 C ATOM 210 NH1 ARG A 13 -0.101 10.710 15.860 1.00 0.00 N ATOM 211 NH2 ARG A 13 -0.431 9.533 17.780 1.00 0.00 N ATOM 0 H ARG A 13 0.706 5.488 12.716 1.00 0.00 H new ATOM 0 HA ARG A 13 3.367 5.758 11.666 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.399 7.796 13.076 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.841 7.655 12.287 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.896 6.601 14.386 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.449 6.806 15.171 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.300 9.301 14.771 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.724 9.076 14.039 1.00 0.00 H new ATOM 0 HE ARG A 13 0.916 7.812 16.719 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.309 10.771 14.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.654 11.485 16.225 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.276 8.687 18.328 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.987 10.296 18.166 1.00 0.00 H new ATOM 225 N ASN A 14 3.118 4.461 14.624 1.00 0.00 N ATOM 226 CA ASN A 14 3.840 3.751 15.726 1.00 0.00 C ATOM 227 C ASN A 14 3.731 2.226 15.543 1.00 0.00 C ATOM 228 O ASN A 14 4.339 1.476 16.284 1.00 0.00 O ATOM 229 CB ASN A 14 3.216 4.151 17.078 1.00 0.00 C ATOM 230 CG ASN A 14 3.273 5.672 17.269 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.294 6.301 17.619 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.396 6.303 17.051 1.00 0.00 N ATOM 0 H ASN A 14 2.102 4.418 14.698 1.00 0.00 H new ATOM 0 HA ASN A 14 4.893 4.033 15.702 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.181 3.812 17.122 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.748 3.657 17.891 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.445 7.314 17.175 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.224 5.784 16.757 1.00 0.00 H new ATOM 239 N HIS A 15 2.961 1.819 14.563 1.00 0.00 N ATOM 240 CA HIS A 15 2.756 0.366 14.269 1.00 0.00 C ATOM 241 C HIS A 15 3.057 0.059 12.791 1.00 0.00 C ATOM 242 O HIS A 15 2.376 -0.731 12.165 1.00 0.00 O ATOM 243 CB HIS A 15 1.285 0.001 14.619 1.00 0.00 C ATOM 244 CG HIS A 15 1.031 0.190 16.122 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.187 1.294 16.775 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.602 -0.712 17.080 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.888 1.113 18.021 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.519 -0.122 18.257 1.00 0.00 N ATOM 0 H HIS A 15 2.454 2.448 13.940 1.00 0.00 H new ATOM 0 HA HIS A 15 3.440 -0.233 14.870 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.602 0.628 14.046 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.083 -1.032 14.336 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.369 -1.749 16.891 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.937 1.885 18.774 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.233 -0.533 19.146 1.00 0.00 H new ATOM 256 N LYS A 16 4.080 0.701 12.278 1.00 0.00 N ATOM 257 CA LYS A 16 4.493 0.504 10.856 1.00 0.00 C ATOM 258 C LYS A 16 4.702 -0.983 10.523 1.00 0.00 C ATOM 259 O LYS A 16 3.854 -1.597 9.901 1.00 0.00 O ATOM 260 CB LYS A 16 5.806 1.299 10.606 1.00 0.00 C ATOM 261 CG LYS A 16 5.566 2.835 10.637 1.00 0.00 C ATOM 262 CD LYS A 16 4.630 3.311 9.488 1.00 0.00 C ATOM 263 CE LYS A 16 5.243 2.991 8.109 1.00 0.00 C ATOM 264 NZ LYS A 16 4.317 3.426 7.027 1.00 0.00 N ATOM 0 H LYS A 16 4.655 1.365 12.797 1.00 0.00 H new ATOM 0 HA LYS A 16 3.698 0.870 10.207 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.543 1.031 11.363 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.224 1.016 9.640 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.130 3.113 11.596 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.523 3.351 10.560 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.659 2.825 9.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.459 4.384 9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.203 3.496 8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.435 1.921 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.168 2.641 6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.406 3.706 7.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.730 4.235 6.521 1.00 0.00 H new ATOM 278 N LYS A 17 5.820 -1.515 10.948 1.00 0.00 N ATOM 279 CA LYS A 17 6.129 -2.954 10.681 1.00 0.00 C ATOM 280 C LYS A 17 5.258 -3.854 11.561 1.00 0.00 C ATOM 281 O LYS A 17 5.055 -5.013 11.253 1.00 0.00 O ATOM 282 CB LYS A 17 7.639 -3.182 10.961 1.00 0.00 C ATOM 283 CG LYS A 17 8.060 -4.656 10.720 1.00 0.00 C ATOM 284 CD LYS A 17 7.790 -5.075 9.252 1.00 0.00 C ATOM 285 CE LYS A 17 8.186 -6.547 9.053 1.00 0.00 C ATOM 286 NZ LYS A 17 7.354 -7.422 9.929 1.00 0.00 N ATOM 0 H LYS A 17 6.536 -1.012 11.471 1.00 0.00 H new ATOM 0 HA LYS A 17 5.910 -3.206 9.643 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.229 -2.527 10.320 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.862 -2.905 11.991 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.119 -4.778 10.948 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.510 -5.311 11.396 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.736 -4.936 9.012 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.358 -4.440 8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.052 -6.830 8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.242 -6.683 9.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.020 -8.242 9.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.925 -7.750 10.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.536 -6.884 10.281 1.00 0.00 H new ATOM 300 N PHE A 18 4.771 -3.281 12.632 1.00 0.00 N ATOM 301 CA PHE A 18 3.894 -4.023 13.593 1.00 0.00 C ATOM 302 C PHE A 18 2.690 -4.552 12.801 1.00 0.00 C ATOM 303 O PHE A 18 2.136 -5.595 13.091 1.00 0.00 O ATOM 304 CB PHE A 18 3.431 -3.050 14.658 1.00 0.00 C ATOM 305 CG PHE A 18 2.732 -3.782 15.814 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.368 -4.015 15.774 1.00 0.00 C ATOM 307 CD2 PHE A 18 3.456 -4.216 16.908 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.739 -4.669 16.812 1.00 0.00 C ATOM 309 CE2 PHE A 18 2.828 -4.872 17.947 1.00 0.00 C ATOM 310 CZ PHE A 18 1.469 -5.099 17.899 1.00 0.00 C ATOM 0 H PHE A 18 4.947 -2.309 12.887 1.00 0.00 H new ATOM 0 HA PHE A 18 4.421 -4.851 14.068 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.286 -2.492 15.041 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.748 -2.323 14.218 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.792 -3.682 14.923 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.521 -4.041 16.950 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.326 -4.844 16.773 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.401 -5.208 18.798 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.977 -5.613 18.712 1.00 0.00 H new ATOM 320 N CYS A 19 2.358 -3.763 11.813 1.00 0.00 N ATOM 321 CA CYS A 19 1.217 -4.068 10.897 1.00 0.00 C ATOM 322 C CYS A 19 1.763 -4.623 9.575 1.00 0.00 C ATOM 323 O CYS A 19 2.893 -4.382 9.197 1.00 0.00 O ATOM 324 CB CYS A 19 0.429 -2.778 10.643 1.00 0.00 C ATOM 325 SG CYS A 19 -0.330 -1.968 12.072 1.00 0.00 S ATOM 0 H CYS A 19 2.845 -2.893 11.596 1.00 0.00 H new ATOM 0 HA CYS A 19 0.559 -4.811 11.348 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.100 -2.062 10.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.360 -3.002 9.925 1.00 0.00 H new HETATM 330 N NH2 A 20 0.989 -5.373 8.841 1.00 0.00 N TER 333 NH2 A 20