USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.0507 K(o=-0.051,f=-0.64) USER MOD Single : A 14 ASN : amide:sc= -4.36! C(o=-4.4!,f=-2!) USER MOD Single : A 15 HIS : no HD1:sc= -12.9! C(o=-13!,f=-14!) USER MOD Single : A 16 LYS NZ :NH3+ -114:sc= -1.07 (180deg=-4.06!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.876 -2.763 18.428 1.00 0.00 N ATOM 2 CA PHE A 1 -6.614 -2.771 17.641 1.00 0.00 C ATOM 3 C PHE A 1 -6.840 -3.549 16.356 1.00 0.00 C ATOM 4 O PHE A 1 -7.065 -2.925 15.339 1.00 0.00 O ATOM 5 CB PHE A 1 -5.482 -3.421 18.497 1.00 0.00 C ATOM 6 CG PHE A 1 -4.178 -3.550 17.683 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.293 -2.493 17.600 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.878 -4.728 17.018 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.131 -2.613 16.866 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.717 -4.847 16.285 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.843 -3.787 16.209 1.00 0.00 C ATOM 0 H1 PHE A 1 -7.731 -2.232 19.311 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.629 -2.311 17.872 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.151 -3.740 18.653 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.314 -1.754 17.386 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.301 -2.817 19.386 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.800 -4.406 18.839 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.512 -1.568 18.112 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.562 -5.562 17.075 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.444 -1.782 16.807 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.494 -5.770 15.771 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.933 -3.876 15.635 1.00 0.00 H new ATOM 23 N ASN A 2 -6.780 -4.861 16.414 1.00 0.00 N ATOM 24 CA ASN A 2 -6.995 -5.687 15.179 1.00 0.00 C ATOM 25 C ASN A 2 -6.171 -5.061 14.045 1.00 0.00 C ATOM 26 O ASN A 2 -5.062 -4.600 14.234 1.00 0.00 O ATOM 27 CB ASN A 2 -8.525 -5.684 14.878 1.00 0.00 C ATOM 28 CG ASN A 2 -9.301 -6.176 16.104 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.490 -5.456 17.066 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.767 -7.394 16.108 1.00 0.00 N ATOM 0 H ASN A 2 -6.592 -5.395 17.262 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.671 -6.721 15.296 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.850 -4.678 14.611 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.737 -6.325 14.022 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.287 -7.738 16.915 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.612 -8.002 15.304 1.00 0.00 H new ATOM 37 N TRP A 3 -6.772 -5.082 12.900 1.00 0.00 N ATOM 38 CA TRP A 3 -6.162 -4.515 11.661 1.00 0.00 C ATOM 39 C TRP A 3 -6.611 -3.046 11.614 1.00 0.00 C ATOM 40 O TRP A 3 -6.100 -2.266 10.835 1.00 0.00 O ATOM 41 CB TRP A 3 -6.687 -5.280 10.404 1.00 0.00 C ATOM 42 CG TRP A 3 -7.417 -6.561 10.841 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.921 -7.832 10.822 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.685 -6.602 11.336 1.00 0.00 C ATOM 45 NE1 TRP A 3 -7.898 -8.564 11.301 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.997 -7.924 11.640 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.615 -5.587 11.571 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -10.241 -8.237 12.178 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.859 -5.903 12.110 1.00 0.00 C ATOM 50 CH2 TRP A 3 -11.170 -7.226 12.413 1.00 0.00 C ATOM 0 H TRP A 3 -7.699 -5.484 12.759 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.076 -4.606 11.666 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.363 -4.642 9.834 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.855 -5.531 9.746 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.947 -8.160 10.489 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.811 -9.575 11.405 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.370 -4.562 11.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.486 -9.262 12.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.583 -5.122 12.293 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -12.135 -7.469 12.832 1.00 0.00 H new ATOM 61 N ARG A 4 -7.565 -2.724 12.460 1.00 0.00 N ATOM 62 CA ARG A 4 -8.107 -1.338 12.539 1.00 0.00 C ATOM 63 C ARG A 4 -6.992 -0.331 12.793 1.00 0.00 C ATOM 64 O ARG A 4 -7.054 0.797 12.350 1.00 0.00 O ATOM 65 CB ARG A 4 -9.142 -1.261 13.678 1.00 0.00 C ATOM 66 CG ARG A 4 -10.428 -2.032 13.303 1.00 0.00 C ATOM 67 CD ARG A 4 -11.228 -1.256 12.233 1.00 0.00 C ATOM 68 NE ARG A 4 -12.381 -2.104 11.796 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.267 -2.975 10.822 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.133 -3.134 10.191 1.00 0.00 N ATOM 71 NH2 ARG A 4 -13.321 -3.674 10.503 1.00 0.00 N ATOM 0 H ARG A 4 -7.995 -3.382 13.110 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.580 -1.094 11.588 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.716 -1.677 14.591 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.385 -0.219 13.885 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.170 -3.022 12.926 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.043 -2.179 14.191 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.586 -0.310 12.639 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.590 -1.016 11.382 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.279 -2.002 12.268 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.320 -2.576 10.454 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.061 -3.816 9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -14.197 -3.534 11.006 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.269 -4.361 9.750 1.00 0.00 H new ATOM 85 N CYS A 5 -6.001 -0.795 13.504 1.00 0.00 N ATOM 86 CA CYS A 5 -4.827 0.066 13.841 1.00 0.00 C ATOM 87 C CYS A 5 -4.120 0.486 12.554 1.00 0.00 C ATOM 88 O CYS A 5 -3.761 1.636 12.382 1.00 0.00 O ATOM 89 CB CYS A 5 -3.883 -0.728 14.716 1.00 0.00 C ATOM 90 SG CYS A 5 -2.469 0.159 15.414 1.00 0.00 S ATOM 0 H CYS A 5 -5.953 -1.745 13.871 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.153 0.961 14.371 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.459 -1.150 15.540 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.503 -1.566 14.131 1.00 0.00 H new ATOM 95 N CYS A 6 -3.951 -0.487 11.694 1.00 0.00 N ATOM 96 CA CYS A 6 -3.281 -0.254 10.374 1.00 0.00 C ATOM 97 C CYS A 6 -4.034 0.850 9.603 1.00 0.00 C ATOM 98 O CYS A 6 -3.440 1.609 8.860 1.00 0.00 O ATOM 99 CB CYS A 6 -3.305 -1.541 9.522 1.00 0.00 C ATOM 100 SG CYS A 6 -2.698 -3.124 10.159 1.00 0.00 S ATOM 0 H CYS A 6 -4.253 -1.448 11.852 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.249 0.043 10.559 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.340 -1.699 9.221 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.738 -1.329 8.615 1.00 0.00 H new ATOM 105 N LEU A 7 -5.326 0.892 9.819 1.00 0.00 N ATOM 106 CA LEU A 7 -6.205 1.902 9.148 1.00 0.00 C ATOM 107 C LEU A 7 -6.182 3.265 9.860 1.00 0.00 C ATOM 108 O LEU A 7 -6.294 4.291 9.216 1.00 0.00 O ATOM 109 CB LEU A 7 -7.652 1.354 9.118 1.00 0.00 C ATOM 110 CG LEU A 7 -7.714 -0.050 8.440 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.165 -0.571 8.494 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.268 0.028 6.961 1.00 0.00 C ATOM 0 H LEU A 7 -5.819 0.255 10.445 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.828 2.063 8.138 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.038 1.286 10.135 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.295 2.049 8.578 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.042 -0.722 8.974 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.217 -1.552 8.022 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.485 -0.651 9.533 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.820 0.121 7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.321 -0.964 6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.925 0.707 6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.243 0.396 6.909 1.00 0.00 H new ATOM 124 N ILE A 8 -6.038 3.243 11.162 1.00 0.00 N ATOM 125 CA ILE A 8 -6.002 4.514 11.957 1.00 0.00 C ATOM 126 C ILE A 8 -4.587 5.119 11.835 1.00 0.00 C ATOM 127 O ILE A 8 -3.629 4.376 11.884 1.00 0.00 O ATOM 128 CB ILE A 8 -6.333 4.185 13.440 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.787 3.628 13.510 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.256 5.488 14.284 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.062 3.001 14.890 1.00 0.00 C ATOM 0 H ILE A 8 -5.943 2.391 11.715 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.733 5.232 11.586 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.624 3.453 13.827 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.499 4.431 13.321 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.934 2.881 12.730 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.488 5.262 15.325 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.251 5.905 14.218 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.975 6.212 13.902 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.082 2.618 14.919 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.362 2.184 15.064 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.936 3.757 15.665 1.00 0.00 H new ATOM 143 N PRO A 9 -4.476 6.422 11.686 1.00 0.00 N ATOM 144 CA PRO A 9 -3.170 7.115 11.473 1.00 0.00 C ATOM 145 C PRO A 9 -2.399 7.194 12.796 1.00 0.00 C ATOM 146 O PRO A 9 -1.202 6.985 12.848 1.00 0.00 O ATOM 147 CB PRO A 9 -3.534 8.485 10.930 1.00 0.00 C ATOM 148 CG PRO A 9 -4.945 8.756 11.479 1.00 0.00 C ATOM 149 CD PRO A 9 -5.604 7.402 11.706 1.00 0.00 C ATOM 0 HA PRO A 9 -2.515 6.589 10.778 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.826 9.244 11.263 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.524 8.495 9.840 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.894 9.321 12.410 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.524 9.353 10.775 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.135 7.375 12.657 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.334 7.181 10.927 1.00 0.00 H new ATOM 157 N ALA A 10 -3.147 7.497 13.827 1.00 0.00 N ATOM 158 CA ALA A 10 -2.571 7.621 15.200 1.00 0.00 C ATOM 159 C ALA A 10 -2.235 6.255 15.825 1.00 0.00 C ATOM 160 O ALA A 10 -1.867 6.192 16.982 1.00 0.00 O ATOM 161 CB ALA A 10 -3.590 8.367 16.075 1.00 0.00 C ATOM 0 H ALA A 10 -4.151 7.667 13.773 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.631 8.170 15.136 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.194 8.472 17.085 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.777 9.355 15.654 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.523 7.804 16.107 1.00 0.00 H new ATOM 167 N CYS A 11 -2.371 5.208 15.048 1.00 0.00 N ATOM 168 CA CYS A 11 -2.072 3.830 15.550 1.00 0.00 C ATOM 169 C CYS A 11 -1.113 3.134 14.587 1.00 0.00 C ATOM 170 O CYS A 11 -0.196 2.455 15.010 1.00 0.00 O ATOM 171 CB CYS A 11 -3.367 3.031 15.639 1.00 0.00 C ATOM 172 SG CYS A 11 -3.289 1.530 16.649 1.00 0.00 S ATOM 0 H CYS A 11 -2.680 5.250 14.077 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.614 3.895 16.537 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.146 3.679 16.041 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.672 2.754 14.630 1.00 0.00 H new ATOM 177 N ARG A 12 -1.360 3.330 13.316 1.00 0.00 N ATOM 178 CA ARG A 12 -0.482 2.694 12.285 1.00 0.00 C ATOM 179 C ARG A 12 0.938 3.249 12.406 1.00 0.00 C ATOM 180 O ARG A 12 1.913 2.569 12.147 1.00 0.00 O ATOM 181 CB ARG A 12 -1.062 2.968 10.860 1.00 0.00 C ATOM 182 CG ARG A 12 -1.084 4.473 10.504 1.00 0.00 C ATOM 183 CD ARG A 12 0.231 4.950 9.853 1.00 0.00 C ATOM 184 NE ARG A 12 0.177 6.446 9.798 1.00 0.00 N ATOM 185 CZ ARG A 12 1.253 7.191 9.880 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.439 6.658 10.010 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.097 8.484 9.828 1.00 0.00 N ATOM 0 H ARG A 12 -2.124 3.897 12.949 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.449 1.616 12.446 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.466 2.433 10.121 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.075 2.570 10.802 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.913 4.669 9.824 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.269 5.053 11.408 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.091 4.617 10.433 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.340 4.531 8.853 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.730 6.902 9.693 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.541 5.644 10.049 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.263 7.256 10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.163 8.881 9.727 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.909 9.098 9.888 1.00 0.00 H new ATOM 201 N ARG A 13 0.978 4.493 12.807 1.00 0.00 N ATOM 202 CA ARG A 13 2.259 5.228 12.996 1.00 0.00 C ATOM 203 C ARG A 13 3.029 4.557 14.142 1.00 0.00 C ATOM 204 O ARG A 13 4.235 4.411 14.109 1.00 0.00 O ATOM 205 CB ARG A 13 1.923 6.680 13.350 1.00 0.00 C ATOM 206 CG ARG A 13 3.200 7.522 13.584 1.00 0.00 C ATOM 207 CD ARG A 13 2.810 8.822 14.307 1.00 0.00 C ATOM 208 NE ARG A 13 2.259 8.446 15.649 1.00 0.00 N ATOM 209 CZ ARG A 13 1.728 9.332 16.453 1.00 0.00 C ATOM 210 NH1 ARG A 13 1.660 10.590 16.107 1.00 0.00 N ATOM 211 NH2 ARG A 13 1.272 8.915 17.602 1.00 0.00 N ATOM 0 H ARG A 13 0.147 5.045 13.017 1.00 0.00 H new ATOM 0 HA ARG A 13 2.872 5.210 12.095 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.336 7.124 12.546 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.303 6.702 14.246 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.919 6.960 14.180 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.682 7.749 12.633 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.677 9.473 14.418 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.068 9.374 13.729 1.00 0.00 H new ATOM 0 HE ARG A 13 2.299 7.471 15.945 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.023 10.890 15.202 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.244 11.272 16.742 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.336 7.927 17.848 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.851 9.577 18.254 1.00 0.00 H new ATOM 225 N ASN A 14 2.261 4.167 15.124 1.00 0.00 N ATOM 226 CA ASN A 14 2.811 3.497 16.336 1.00 0.00 C ATOM 227 C ASN A 14 3.043 1.992 16.122 1.00 0.00 C ATOM 228 O ASN A 14 3.349 1.292 17.068 1.00 0.00 O ATOM 229 CB ASN A 14 1.816 3.742 17.488 1.00 0.00 C ATOM 230 CG ASN A 14 1.607 5.256 17.655 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.119 5.875 18.566 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.860 5.889 16.792 1.00 0.00 N ATOM 0 H ASN A 14 1.248 4.289 15.135 1.00 0.00 H new ATOM 0 HA ASN A 14 3.790 3.917 16.569 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.866 3.252 17.276 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.197 3.310 18.413 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.711 6.894 16.886 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.425 5.379 16.023 1.00 0.00 H new ATOM 239 N HIS A 15 2.896 1.529 14.900 1.00 0.00 N ATOM 240 CA HIS A 15 3.110 0.070 14.628 1.00 0.00 C ATOM 241 C HIS A 15 3.613 -0.170 13.187 1.00 0.00 C ATOM 242 O HIS A 15 3.361 -1.210 12.611 1.00 0.00 O ATOM 243 CB HIS A 15 1.744 -0.657 14.913 1.00 0.00 C ATOM 244 CG HIS A 15 0.761 -0.729 13.722 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.934 -0.270 12.525 1.00 0.00 N ATOM 246 CD2 HIS A 15 -0.496 -1.303 13.671 1.00 0.00 C ATOM 247 CE1 HIS A 15 -0.101 -0.530 11.796 1.00 0.00 C ATOM 248 NE2 HIS A 15 -1.020 -1.173 12.469 1.00 0.00 N ATOM 0 H HIS A 15 2.640 2.092 14.089 1.00 0.00 H new ATOM 0 HA HIS A 15 3.888 -0.334 15.275 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.957 -1.673 15.246 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.248 -0.148 15.739 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.982 -1.791 14.503 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.196 -0.250 10.757 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.929 -1.498 12.140 1.00 0.00 H new ATOM 256 N LYS A 16 4.311 0.811 12.664 1.00 0.00 N ATOM 257 CA LYS A 16 4.890 0.788 11.276 1.00 0.00 C ATOM 258 C LYS A 16 4.965 -0.571 10.559 1.00 0.00 C ATOM 259 O LYS A 16 4.313 -0.768 9.551 1.00 0.00 O ATOM 260 CB LYS A 16 6.319 1.395 11.332 1.00 0.00 C ATOM 261 CG LYS A 16 6.301 2.924 11.588 1.00 0.00 C ATOM 262 CD LYS A 16 5.701 3.669 10.365 1.00 0.00 C ATOM 263 CE LYS A 16 5.897 5.189 10.515 1.00 0.00 C ATOM 264 NZ LYS A 16 5.208 5.687 11.737 1.00 0.00 N ATOM 0 H LYS A 16 4.514 1.673 13.170 1.00 0.00 H new ATOM 0 HA LYS A 16 4.184 1.366 10.680 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.889 0.904 12.121 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.834 1.192 10.393 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.714 3.143 12.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.314 3.280 11.778 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.180 3.323 9.449 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.639 3.440 10.276 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.961 5.420 10.571 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.505 5.700 9.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.427 6.316 11.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.831 4.881 12.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.884 6.212 12.327 1.00 0.00 H new ATOM 278 N LYS A 17 5.754 -1.461 11.106 1.00 0.00 N ATOM 279 CA LYS A 17 5.921 -2.828 10.501 1.00 0.00 C ATOM 280 C LYS A 17 5.103 -3.922 11.184 1.00 0.00 C ATOM 281 O LYS A 17 4.987 -5.014 10.659 1.00 0.00 O ATOM 282 CB LYS A 17 7.424 -3.198 10.539 1.00 0.00 C ATOM 283 CG LYS A 17 7.952 -3.207 12.002 1.00 0.00 C ATOM 284 CD LYS A 17 9.455 -3.577 12.045 1.00 0.00 C ATOM 285 CE LYS A 17 9.682 -5.032 11.586 1.00 0.00 C ATOM 286 NZ LYS A 17 11.127 -5.374 11.698 1.00 0.00 N ATOM 0 H LYS A 17 6.297 -1.302 11.955 1.00 0.00 H new ATOM 0 HA LYS A 17 5.542 -2.774 9.480 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.574 -4.179 10.087 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.995 -2.483 9.946 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.802 -2.226 12.453 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.380 -3.921 12.595 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.018 -2.898 11.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.836 -3.448 13.058 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.089 -5.713 12.197 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.348 -5.155 10.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.277 -6.355 11.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.683 -4.733 11.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.432 -5.273 12.687 1.00 0.00 H new ATOM 300 N PHE A 18 4.565 -3.599 12.329 1.00 0.00 N ATOM 301 CA PHE A 18 3.733 -4.567 13.109 1.00 0.00 C ATOM 302 C PHE A 18 2.613 -5.107 12.210 1.00 0.00 C ATOM 303 O PHE A 18 2.224 -6.255 12.301 1.00 0.00 O ATOM 304 CB PHE A 18 3.128 -3.835 14.286 1.00 0.00 C ATOM 305 CG PHE A 18 2.534 -4.825 15.301 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.256 -5.328 15.132 1.00 0.00 C ATOM 307 CD2 PHE A 18 3.273 -5.226 16.400 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.726 -6.217 16.046 1.00 0.00 C ATOM 309 CE2 PHE A 18 2.744 -6.115 17.312 1.00 0.00 C ATOM 310 CZ PHE A 18 1.471 -6.611 17.136 1.00 0.00 C ATOM 0 H PHE A 18 4.669 -2.684 12.768 1.00 0.00 H new ATOM 0 HA PHE A 18 4.345 -5.398 13.460 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.890 -3.225 14.771 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.350 -3.156 13.936 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.669 -5.023 14.279 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.271 -4.840 16.545 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.273 -6.604 15.906 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.329 -6.423 18.166 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.058 -7.307 17.851 1.00 0.00 H new ATOM 320 N CYS A 19 2.147 -4.223 11.365 1.00 0.00 N ATOM 321 CA CYS A 19 1.048 -4.583 10.415 1.00 0.00 C ATOM 322 C CYS A 19 1.618 -5.334 9.205 1.00 0.00 C ATOM 323 O CYS A 19 1.010 -6.241 8.671 1.00 0.00 O ATOM 324 CB CYS A 19 0.342 -3.315 9.925 1.00 0.00 C ATOM 325 SG CYS A 19 -1.154 -3.615 8.952 1.00 0.00 S ATOM 0 H CYS A 19 2.481 -3.262 11.291 1.00 0.00 H new ATOM 0 HA CYS A 19 0.336 -5.222 10.938 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.081 -2.703 10.789 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.041 -2.735 9.323 1.00 0.00 H new HETATM 330 N NH2 A 20 2.787 -4.985 8.743 1.00 0.00 N TER 333 NH2 A 20