USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -3.91! K(o=-3.9!,f=-1.8) USER MOD Single : A 14 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.03) USER MOD Single : A 15 HIS : no HD1:sc= -4.69! C(o=-4.7!,f=-14!) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc=-0.00714 (180deg=-0.247) USER MOD Single : A 17 LYS NZ :NH3+ -137:sc= -0.11 (180deg=-0.977) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.906 -5.498 17.974 1.00 0.00 N ATOM 2 CA PHE A 1 -7.737 -4.663 17.584 1.00 0.00 C ATOM 3 C PHE A 1 -7.284 -5.080 16.194 1.00 0.00 C ATOM 4 O PHE A 1 -7.551 -4.362 15.255 1.00 0.00 O ATOM 5 CB PHE A 1 -6.598 -4.858 18.617 1.00 0.00 C ATOM 6 CG PHE A 1 -5.408 -3.947 18.271 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.412 -2.622 18.662 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.323 -4.436 17.564 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.349 -1.799 18.353 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.261 -3.611 17.255 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.273 -2.292 17.649 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.227 -5.223 18.924 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.678 -5.354 17.292 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.630 -6.501 17.978 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.009 -3.608 17.568 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.962 -4.629 19.619 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.278 -5.900 18.625 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.253 -2.228 19.213 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.308 -5.470 17.252 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.361 -0.765 18.664 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.419 -4.001 16.703 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.442 -1.646 17.407 1.00 0.00 H new ATOM 23 N ASN A 2 -6.620 -6.203 16.073 1.00 0.00 N ATOM 24 CA ASN A 2 -6.155 -6.650 14.718 1.00 0.00 C ATOM 25 C ASN A 2 -5.330 -5.526 14.061 1.00 0.00 C ATOM 26 O ASN A 2 -4.783 -4.664 14.721 1.00 0.00 O ATOM 27 CB ASN A 2 -7.430 -7.014 13.877 1.00 0.00 C ATOM 28 CG ASN A 2 -7.395 -8.490 13.454 1.00 0.00 C ATOM 29 OD1 ASN A 2 -8.405 -9.165 13.440 1.00 0.00 O ATOM 30 ND2 ASN A 2 -6.263 -9.037 13.102 1.00 0.00 N ATOM 0 H ASN A 2 -6.380 -6.826 16.844 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.509 -7.526 14.783 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.327 -6.820 14.464 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.483 -6.378 12.993 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.236 -10.017 12.821 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.406 -8.484 13.108 1.00 0.00 H new ATOM 37 N TRP A 3 -5.277 -5.582 12.764 1.00 0.00 N ATOM 38 CA TRP A 3 -4.526 -4.570 11.954 1.00 0.00 C ATOM 39 C TRP A 3 -5.396 -3.312 11.779 1.00 0.00 C ATOM 40 O TRP A 3 -5.147 -2.511 10.899 1.00 0.00 O ATOM 41 CB TRP A 3 -4.158 -5.177 10.543 1.00 0.00 C ATOM 42 CG TRP A 3 -4.642 -6.631 10.447 1.00 0.00 C ATOM 43 CD1 TRP A 3 -3.859 -7.749 10.460 1.00 0.00 C ATOM 44 CD2 TRP A 3 -5.945 -7.016 10.361 1.00 0.00 C ATOM 45 NE1 TRP A 3 -4.717 -8.738 10.384 1.00 0.00 N ATOM 46 CE2 TRP A 3 -5.988 -8.405 10.323 1.00 0.00 C ATOM 47 CE3 TRP A 3 -7.125 -6.274 10.331 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -7.213 -9.055 10.258 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -8.350 -6.926 10.267 1.00 0.00 C ATOM 50 CH2 TRP A 3 -8.391 -8.317 10.232 1.00 0.00 C ATOM 0 H TRP A 3 -5.734 -6.306 12.209 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.604 -4.302 12.470 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.615 -4.581 9.753 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.079 -5.135 10.391 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.782 -7.806 10.519 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.415 -9.712 10.373 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.087 -5.195 10.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.251 -10.134 10.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.267 -6.356 10.244 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.343 -8.825 10.184 1.00 0.00 H new ATOM 61 N ARG A 4 -6.396 -3.168 12.620 1.00 0.00 N ATOM 62 CA ARG A 4 -7.292 -1.971 12.530 1.00 0.00 C ATOM 63 C ARG A 4 -6.458 -0.698 12.679 1.00 0.00 C ATOM 64 O ARG A 4 -6.706 0.294 12.023 1.00 0.00 O ATOM 65 CB ARG A 4 -8.350 -2.016 13.643 1.00 0.00 C ATOM 66 CG ARG A 4 -9.372 -3.166 13.391 1.00 0.00 C ATOM 67 CD ARG A 4 -10.169 -2.952 12.078 1.00 0.00 C ATOM 68 NE ARG A 4 -10.805 -1.595 12.097 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.888 -1.344 12.790 1.00 0.00 C ATOM 70 NH1 ARG A 4 -12.459 -2.282 13.499 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.374 -0.135 12.747 1.00 0.00 N ATOM 0 H ARG A 4 -6.629 -3.827 13.363 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.792 -1.975 11.561 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.863 -2.161 14.608 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.874 -1.062 13.691 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.843 -4.118 13.344 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.065 -3.227 14.231 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.505 -3.043 11.218 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.933 -3.722 11.974 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.381 -0.843 11.553 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.062 -3.221 13.517 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.302 -2.075 14.035 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.912 0.581 12.186 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.216 0.095 13.275 1.00 0.00 H new ATOM 85 N CYS A 5 -5.487 -0.786 13.552 1.00 0.00 N ATOM 86 CA CYS A 5 -4.580 0.373 13.806 1.00 0.00 C ATOM 87 C CYS A 5 -3.764 0.729 12.565 1.00 0.00 C ATOM 88 O CYS A 5 -3.338 1.858 12.427 1.00 0.00 O ATOM 89 CB CYS A 5 -3.669 0.014 14.985 1.00 0.00 C ATOM 90 SG CYS A 5 -4.193 0.772 16.540 1.00 0.00 S ATOM 0 H CYS A 5 -5.282 -1.619 14.104 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.172 1.256 14.048 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.648 -1.069 15.104 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.650 0.329 14.759 1.00 0.00 H new ATOM 95 N CYS A 6 -3.571 -0.241 11.704 1.00 0.00 N ATOM 96 CA CYS A 6 -2.794 -0.003 10.445 1.00 0.00 C ATOM 97 C CYS A 6 -3.572 1.037 9.616 1.00 0.00 C ATOM 98 O CYS A 6 -3.005 1.842 8.902 1.00 0.00 O ATOM 99 CB CYS A 6 -2.693 -1.265 9.620 1.00 0.00 C ATOM 100 SG CYS A 6 -1.657 -1.070 8.154 1.00 0.00 S ATOM 0 H CYS A 6 -3.920 -1.193 11.819 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.789 0.332 10.701 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.289 -2.066 10.239 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.693 -1.573 9.313 1.00 0.00 H new ATOM 105 N LEU A 7 -4.873 0.956 9.770 1.00 0.00 N ATOM 106 CA LEU A 7 -5.825 1.863 9.063 1.00 0.00 C ATOM 107 C LEU A 7 -5.893 3.219 9.778 1.00 0.00 C ATOM 108 O LEU A 7 -6.108 4.232 9.141 1.00 0.00 O ATOM 109 CB LEU A 7 -7.229 1.215 9.048 1.00 0.00 C ATOM 110 CG LEU A 7 -7.170 -0.267 8.565 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.582 -0.882 8.649 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.669 -0.348 7.102 1.00 0.00 C ATOM 0 H LEU A 7 -5.326 0.274 10.378 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.479 2.020 8.041 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.660 1.256 10.048 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.887 1.786 8.393 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.478 -0.816 9.203 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.548 -1.918 8.313 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.934 -0.846 9.680 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.264 -0.316 8.014 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.636 -1.391 6.786 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.348 0.206 6.454 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.670 0.083 7.035 1.00 0.00 H new ATOM 124 N ILE A 8 -5.707 3.201 11.077 1.00 0.00 N ATOM 125 CA ILE A 8 -5.755 4.479 11.859 1.00 0.00 C ATOM 126 C ILE A 8 -4.395 5.176 11.664 1.00 0.00 C ATOM 127 O ILE A 8 -3.380 4.516 11.732 1.00 0.00 O ATOM 128 CB ILE A 8 -5.972 4.188 13.371 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.289 3.375 13.550 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.094 5.554 14.105 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.482 2.951 15.021 1.00 0.00 C ATOM 0 H ILE A 8 -5.525 2.362 11.627 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.579 5.103 11.514 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.141 3.612 13.779 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.139 3.977 13.227 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.264 2.491 12.913 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.247 5.382 15.170 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.180 6.129 13.958 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.941 6.109 13.702 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.409 2.385 15.118 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.643 2.330 15.334 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.531 3.838 15.652 1.00 0.00 H new ATOM 143 N PRO A 9 -4.389 6.468 11.430 1.00 0.00 N ATOM 144 CA PRO A 9 -3.140 7.234 11.157 1.00 0.00 C ATOM 145 C PRO A 9 -2.385 7.468 12.468 1.00 0.00 C ATOM 146 O PRO A 9 -1.180 7.321 12.540 1.00 0.00 O ATOM 147 CB PRO A 9 -3.611 8.524 10.509 1.00 0.00 C ATOM 148 CG PRO A 9 -5.035 8.734 11.063 1.00 0.00 C ATOM 149 CD PRO A 9 -5.590 7.355 11.399 1.00 0.00 C ATOM 0 HA PRO A 9 -2.441 6.713 10.503 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.958 9.359 10.765 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.615 8.444 9.422 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.014 9.368 11.949 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.665 9.235 10.328 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.107 7.358 12.359 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.310 7.023 10.651 1.00 0.00 H new ATOM 157 N ALA A 10 -3.153 7.830 13.462 1.00 0.00 N ATOM 158 CA ALA A 10 -2.594 8.105 14.819 1.00 0.00 C ATOM 159 C ALA A 10 -2.053 6.840 15.504 1.00 0.00 C ATOM 160 O ALA A 10 -1.387 6.945 16.516 1.00 0.00 O ATOM 161 CB ALA A 10 -3.703 8.729 15.675 1.00 0.00 C ATOM 0 H ALA A 10 -4.163 7.949 13.389 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.749 8.785 14.711 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.318 8.939 16.673 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.040 9.657 15.213 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.540 8.035 15.748 1.00 0.00 H new ATOM 167 N CYS A 11 -2.348 5.692 14.939 1.00 0.00 N ATOM 168 CA CYS A 11 -1.870 4.405 15.536 1.00 0.00 C ATOM 169 C CYS A 11 -0.894 3.669 14.625 1.00 0.00 C ATOM 170 O CYS A 11 0.060 3.080 15.096 1.00 0.00 O ATOM 171 CB CYS A 11 -3.054 3.496 15.797 1.00 0.00 C ATOM 172 SG CYS A 11 -2.714 2.097 16.894 1.00 0.00 S ATOM 0 H CYS A 11 -2.901 5.592 14.088 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.353 4.656 16.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.861 4.089 16.228 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.415 3.112 14.843 1.00 0.00 H new ATOM 177 N ARG A 12 -1.163 3.715 13.344 1.00 0.00 N ATOM 178 CA ARG A 12 -0.251 3.015 12.380 1.00 0.00 C ATOM 179 C ARG A 12 1.157 3.593 12.496 1.00 0.00 C ATOM 180 O ARG A 12 2.128 2.880 12.354 1.00 0.00 O ATOM 181 CB ARG A 12 -0.791 3.180 10.921 1.00 0.00 C ATOM 182 CG ARG A 12 -0.731 4.628 10.364 1.00 0.00 C ATOM 183 CD ARG A 12 0.633 4.942 9.690 1.00 0.00 C ATOM 184 NE ARG A 12 0.883 3.943 8.602 1.00 0.00 N ATOM 185 CZ ARG A 12 0.271 4.004 7.445 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.592 4.953 7.195 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.551 3.091 6.558 1.00 0.00 N ATOM 0 H ARG A 12 -1.959 4.197 12.927 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.217 1.952 12.619 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.219 2.528 10.261 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.825 2.837 10.890 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.533 4.770 9.640 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.905 5.335 11.175 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.626 5.952 9.279 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.435 4.903 10.427 1.00 0.00 H new ATOM 0 HE ARG A 12 1.552 3.191 8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.796 5.657 7.904 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.062 4.990 6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.228 2.360 6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.093 3.108 5.647 1.00 0.00 H new ATOM 201 N ARG A 13 1.209 4.873 12.761 1.00 0.00 N ATOM 202 CA ARG A 13 2.512 5.591 12.908 1.00 0.00 C ATOM 203 C ARG A 13 3.312 5.055 14.105 1.00 0.00 C ATOM 204 O ARG A 13 4.527 5.109 14.112 1.00 0.00 O ATOM 205 CB ARG A 13 2.217 7.096 13.090 1.00 0.00 C ATOM 206 CG ARG A 13 1.383 7.336 14.380 1.00 0.00 C ATOM 207 CD ARG A 13 1.026 8.830 14.510 1.00 0.00 C ATOM 208 NE ARG A 13 2.287 9.637 14.572 1.00 0.00 N ATOM 209 CZ ARG A 13 3.028 9.688 15.651 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.689 9.028 16.728 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.110 10.415 15.615 1.00 0.00 N ATOM 0 H ARG A 13 0.386 5.463 12.884 1.00 0.00 H new ATOM 0 HA ARG A 13 3.117 5.429 12.016 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.153 7.652 13.147 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.674 7.473 12.224 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.472 6.738 14.350 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.949 7.012 15.254 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.420 9.146 13.661 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.430 8.996 15.407 1.00 0.00 H new ATOM 0 HE ARG A 13 2.578 10.163 13.748 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.839 8.465 16.735 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.275 9.076 17.561 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.356 10.921 14.764 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.710 10.477 16.437 1.00 0.00 H new ATOM 225 N ASN A 14 2.591 4.553 15.076 1.00 0.00 N ATOM 226 CA ASN A 14 3.232 3.998 16.303 1.00 0.00 C ATOM 227 C ASN A 14 3.930 2.661 16.034 1.00 0.00 C ATOM 228 O ASN A 14 5.097 2.514 16.346 1.00 0.00 O ATOM 229 CB ASN A 14 2.144 3.821 17.384 1.00 0.00 C ATOM 230 CG ASN A 14 2.784 3.342 18.693 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.062 4.118 19.586 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.033 2.070 18.846 1.00 0.00 N ATOM 0 H ASN A 14 1.572 4.505 15.069 1.00 0.00 H new ATOM 0 HA ASN A 14 4.000 4.694 16.640 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.624 4.765 17.547 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.399 3.100 17.048 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.458 1.734 19.710 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.803 1.412 18.101 1.00 0.00 H new ATOM 239 N HIS A 15 3.202 1.731 15.466 1.00 0.00 N ATOM 240 CA HIS A 15 3.801 0.391 15.172 1.00 0.00 C ATOM 241 C HIS A 15 4.374 0.250 13.757 1.00 0.00 C ATOM 242 O HIS A 15 5.508 -0.167 13.611 1.00 0.00 O ATOM 243 CB HIS A 15 2.719 -0.705 15.414 1.00 0.00 C ATOM 244 CG HIS A 15 1.512 -0.583 14.473 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.477 -1.001 13.250 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.255 -0.045 14.682 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.317 -0.753 12.734 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.477 -0.159 13.591 1.00 0.00 N ATOM 0 H HIS A 15 2.225 1.840 15.194 1.00 0.00 H new ATOM 0 HA HIS A 15 4.650 0.273 15.845 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.172 -1.688 15.287 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.374 -0.644 16.446 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.079 0.404 15.606 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.037 -1.004 11.722 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.440 0.145 13.447 1.00 0.00 H new ATOM 256 N LYS A 16 3.584 0.594 12.767 1.00 0.00 N ATOM 257 CA LYS A 16 4.001 0.505 11.321 1.00 0.00 C ATOM 258 C LYS A 16 4.355 -0.937 10.896 1.00 0.00 C ATOM 259 O LYS A 16 4.735 -1.169 9.764 1.00 0.00 O ATOM 260 CB LYS A 16 5.245 1.400 11.054 1.00 0.00 C ATOM 261 CG LYS A 16 4.925 2.916 11.136 1.00 0.00 C ATOM 262 CD LYS A 16 3.942 3.375 10.013 1.00 0.00 C ATOM 263 CE LYS A 16 4.531 3.148 8.604 1.00 0.00 C ATOM 264 NZ LYS A 16 5.821 3.881 8.457 1.00 0.00 N ATOM 0 H LYS A 16 2.636 0.945 12.902 1.00 0.00 H new ATOM 0 HA LYS A 16 3.145 0.845 10.738 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.023 1.158 11.778 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.646 1.171 10.067 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.491 3.141 12.110 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.851 3.485 11.060 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.003 2.829 10.106 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.710 4.432 10.143 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.689 2.083 8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.824 3.488 7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.103 3.890 7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.705 4.858 8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.556 3.407 9.019 1.00 0.00 H new ATOM 278 N LYS A 17 4.214 -1.855 11.818 1.00 0.00 N ATOM 279 CA LYS A 17 4.523 -3.297 11.562 1.00 0.00 C ATOM 280 C LYS A 17 3.367 -4.234 11.907 1.00 0.00 C ATOM 281 O LYS A 17 3.300 -5.327 11.375 1.00 0.00 O ATOM 282 CB LYS A 17 5.773 -3.669 12.391 1.00 0.00 C ATOM 283 CG LYS A 17 5.468 -3.489 13.902 1.00 0.00 C ATOM 284 CD LYS A 17 6.752 -3.686 14.729 1.00 0.00 C ATOM 285 CE LYS A 17 6.438 -3.429 16.216 1.00 0.00 C ATOM 286 NZ LYS A 17 5.933 -2.038 16.403 1.00 0.00 N ATOM 0 H LYS A 17 3.888 -1.660 12.765 1.00 0.00 H new ATOM 0 HA LYS A 17 4.700 -3.422 10.494 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.062 -4.700 12.188 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.614 -3.039 12.102 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.059 -2.495 14.082 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.710 -4.207 14.216 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.134 -4.698 14.595 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.529 -3.003 14.385 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.694 -4.144 16.567 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.335 -3.582 16.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.375 -1.618 17.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.170 -1.467 15.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.901 -2.057 16.527 1.00 0.00 H new ATOM 300 N PHE A 18 2.490 -3.796 12.778 1.00 0.00 N ATOM 301 CA PHE A 18 1.327 -4.651 13.169 1.00 0.00 C ATOM 302 C PHE A 18 0.487 -4.914 11.912 1.00 0.00 C ATOM 303 O PHE A 18 -0.217 -5.901 11.814 1.00 0.00 O ATOM 304 CB PHE A 18 0.512 -3.903 14.205 1.00 0.00 C ATOM 305 CG PHE A 18 -0.328 -4.908 15.015 1.00 0.00 C ATOM 306 CD1 PHE A 18 -1.501 -5.443 14.509 1.00 0.00 C ATOM 307 CD2 PHE A 18 0.097 -5.301 16.273 1.00 0.00 C ATOM 308 CE1 PHE A 18 -2.232 -6.351 15.248 1.00 0.00 C ATOM 309 CE2 PHE A 18 -0.632 -6.208 17.011 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.798 -6.735 16.499 1.00 0.00 C ATOM 0 H PHE A 18 2.530 -2.885 13.234 1.00 0.00 H new ATOM 0 HA PHE A 18 1.654 -5.601 13.591 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.172 -3.344 14.869 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.139 -3.177 13.718 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.846 -5.148 13.529 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.010 -4.892 16.680 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.146 -6.762 14.845 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.290 -6.506 17.991 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.370 -7.447 17.076 1.00 0.00 H new ATOM 320 N CYS A 19 0.617 -3.982 11.002 1.00 0.00 N ATOM 321 CA CYS A 19 -0.106 -4.033 9.692 1.00 0.00 C ATOM 322 C CYS A 19 -0.019 -5.427 9.046 1.00 0.00 C ATOM 323 O CYS A 19 -0.985 -5.957 8.534 1.00 0.00 O ATOM 324 CB CYS A 19 0.509 -2.993 8.740 1.00 0.00 C ATOM 325 SG CYS A 19 0.178 -1.233 8.977 1.00 0.00 S ATOM 0 H CYS A 19 1.213 -3.162 11.116 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.158 -3.814 9.875 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.590 -3.125 8.773 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.187 -3.249 7.731 1.00 0.00 H new HETATM 330 N NH2 A 20 1.127 -6.052 9.056 1.00 0.00 N TER 333 NH2 A 20