USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 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 16 LYS NZ :NH3+ -155:sc= -1.75 (180deg=-0.443) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 179:sc= -1.49 (180deg=-1.48) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.184 X(o=-1.4,f=-1.5!) USER MOD Set 2.2: A 15 HIS : no HE2:sc= -1.2 K(o=-1.4,f=-5.3!) USER MOD Set 3.1: A 1 PHE N :NH3+ -173:sc= -0.588 (180deg=-0.863) USER MOD Set 3.2: A 2 ASN : amide:sc= -6.44! C(o=-7!,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.943 -4.052 18.407 1.00 0.00 N ATOM 2 CA PHE A 1 -6.697 -3.654 17.697 1.00 0.00 C ATOM 3 C PHE A 1 -6.747 -4.171 16.272 1.00 0.00 C ATOM 4 O PHE A 1 -6.890 -3.367 15.372 1.00 0.00 O ATOM 5 CB PHE A 1 -5.459 -4.241 18.429 1.00 0.00 C ATOM 6 CG PHE A 1 -4.173 -3.899 17.651 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.499 -2.716 17.887 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.679 -4.770 16.693 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.355 -2.412 17.180 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.536 -4.466 15.985 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.872 -3.284 16.229 1.00 0.00 C ATOM 0 H1 PHE A 1 -7.968 -3.601 19.344 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.770 -3.748 17.854 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.963 -5.086 18.520 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.616 -2.567 17.687 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.400 -3.838 19.440 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.561 -5.322 18.522 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.871 -2.025 18.630 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.196 -5.698 16.499 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.835 -1.485 17.373 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.162 -5.153 15.241 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.976 -3.042 15.677 1.00 0.00 H new ATOM 23 N ASN A 2 -6.629 -5.473 16.107 1.00 0.00 N ATOM 24 CA ASN A 2 -6.663 -6.097 14.738 1.00 0.00 C ATOM 25 C ASN A 2 -5.945 -5.197 13.721 1.00 0.00 C ATOM 26 O ASN A 2 -4.908 -4.631 14.011 1.00 0.00 O ATOM 27 CB ASN A 2 -8.183 -6.358 14.414 1.00 0.00 C ATOM 28 CG ASN A 2 -9.057 -5.116 14.600 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.328 -4.385 13.673 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.520 -4.847 15.791 1.00 0.00 N ATOM 0 H ASN A 2 -6.509 -6.137 16.872 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.125 -7.044 14.690 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.274 -6.709 13.386 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.554 -7.156 15.057 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.106 -4.025 15.937 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.295 -5.459 16.576 1.00 0.00 H new ATOM 37 N TRP A 3 -6.515 -5.100 12.567 1.00 0.00 N ATOM 38 CA TRP A 3 -5.934 -4.253 11.473 1.00 0.00 C ATOM 39 C TRP A 3 -6.503 -2.833 11.625 1.00 0.00 C ATOM 40 O TRP A 3 -6.161 -1.951 10.861 1.00 0.00 O ATOM 41 CB TRP A 3 -6.325 -4.831 10.067 1.00 0.00 C ATOM 42 CG TRP A 3 -6.947 -6.219 10.255 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.342 -7.427 10.061 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.216 -6.432 10.689 1.00 0.00 C ATOM 45 NE1 TRP A 3 -7.267 -8.299 10.385 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.423 -7.805 10.775 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.229 -5.537 11.038 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.647 -8.291 11.217 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.453 -6.028 11.480 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.658 -7.404 11.569 1.00 0.00 C ATOM 0 H TRP A 3 -7.380 -5.578 12.316 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.847 -4.243 11.546 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.031 -4.166 9.569 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.444 -4.896 9.428 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.336 -7.620 9.720 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.100 -9.304 10.337 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.064 -4.472 10.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.813 -9.356 11.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.243 -5.344 11.754 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.609 -7.784 11.914 1.00 0.00 H new ATOM 61 N ARG A 4 -7.356 -2.657 12.610 1.00 0.00 N ATOM 62 CA ARG A 4 -7.967 -1.316 12.848 1.00 0.00 C ATOM 63 C ARG A 4 -6.878 -0.287 13.150 1.00 0.00 C ATOM 64 O ARG A 4 -7.032 0.881 12.864 1.00 0.00 O ATOM 65 CB ARG A 4 -8.959 -1.379 14.035 1.00 0.00 C ATOM 66 CG ARG A 4 -10.395 -1.603 13.506 1.00 0.00 C ATOM 67 CD ARG A 4 -11.371 -1.872 14.674 1.00 0.00 C ATOM 68 NE ARG A 4 -11.289 -0.749 15.665 1.00 0.00 N ATOM 69 CZ ARG A 4 -10.535 -0.812 16.738 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.807 -1.868 16.994 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.535 0.217 17.538 1.00 0.00 N ATOM 0 H ARG A 4 -7.653 -3.387 13.257 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.505 -1.019 11.948 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.680 -2.187 14.711 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.913 -0.453 14.609 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.723 -0.727 12.946 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.406 -2.446 12.815 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.389 -1.964 14.297 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.124 -2.817 15.158 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.839 0.094 15.499 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.818 -2.662 16.354 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.228 -1.897 17.833 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.108 1.032 17.320 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.962 0.207 18.382 1.00 0.00 H new ATOM 85 N CYS A 5 -5.803 -0.757 13.721 1.00 0.00 N ATOM 86 CA CYS A 5 -4.671 0.153 14.060 1.00 0.00 C ATOM 87 C CYS A 5 -3.927 0.524 12.780 1.00 0.00 C ATOM 88 O CYS A 5 -3.604 1.670 12.540 1.00 0.00 O ATOM 89 CB CYS A 5 -3.738 -0.564 15.001 1.00 0.00 C ATOM 90 SG CYS A 5 -2.299 0.360 15.589 1.00 0.00 S ATOM 0 H CYS A 5 -5.659 -1.736 13.969 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.045 1.060 14.535 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.313 -0.885 15.870 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.382 -1.466 14.504 1.00 0.00 H new ATOM 95 N CYS A 6 -3.691 -0.502 12.004 1.00 0.00 N ATOM 96 CA CYS A 6 -2.972 -0.346 10.703 1.00 0.00 C ATOM 97 C CYS A 6 -3.621 0.727 9.812 1.00 0.00 C ATOM 98 O CYS A 6 -2.921 1.470 9.151 1.00 0.00 O ATOM 99 CB CYS A 6 -2.978 -1.682 9.948 1.00 0.00 C ATOM 100 SG CYS A 6 -1.954 -1.749 8.457 1.00 0.00 S ATOM 0 H CYS A 6 -3.971 -1.459 12.221 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.952 -0.034 10.929 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.645 -2.465 10.630 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.006 -1.917 9.671 1.00 0.00 H new ATOM 105 N LEU A 7 -4.934 0.778 9.820 1.00 0.00 N ATOM 106 CA LEU A 7 -5.648 1.793 8.981 1.00 0.00 C ATOM 107 C LEU A 7 -5.806 3.140 9.706 1.00 0.00 C ATOM 108 O LEU A 7 -5.936 4.154 9.046 1.00 0.00 O ATOM 109 CB LEU A 7 -7.031 1.184 8.565 1.00 0.00 C ATOM 110 CG LEU A 7 -7.969 0.842 9.754 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.798 2.076 10.182 1.00 0.00 C ATOM 112 CD2 LEU A 7 -8.932 -0.288 9.327 1.00 0.00 C ATOM 0 H LEU A 7 -5.538 0.165 10.368 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.058 2.014 8.092 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.541 1.889 7.908 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.855 0.278 7.986 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.357 0.526 10.599 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.446 1.807 11.016 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.126 2.878 10.488 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.407 2.414 9.344 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.595 -0.534 10.157 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.525 0.042 8.475 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.356 -1.171 9.048 1.00 0.00 H new ATOM 124 N ILE A 8 -5.793 3.139 11.021 1.00 0.00 N ATOM 125 CA ILE A 8 -5.935 4.440 11.764 1.00 0.00 C ATOM 126 C ILE A 8 -4.532 5.074 11.708 1.00 0.00 C ATOM 127 O ILE A 8 -3.567 4.376 11.942 1.00 0.00 O ATOM 128 CB ILE A 8 -6.335 4.208 13.259 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.797 3.681 13.316 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.284 5.574 14.009 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.134 3.158 14.727 1.00 0.00 C ATOM 0 H ILE A 8 -5.692 2.309 11.606 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.712 5.064 11.323 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.653 3.491 13.717 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.487 4.480 13.044 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.930 2.883 12.586 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.561 5.426 15.053 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.274 5.981 13.955 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.981 6.271 13.544 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.161 2.794 14.744 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.456 2.344 14.985 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.023 3.966 15.451 1.00 0.00 H new ATOM 143 N PRO A 9 -4.430 6.348 11.414 1.00 0.00 N ATOM 144 CA PRO A 9 -3.121 7.014 11.161 1.00 0.00 C ATOM 145 C PRO A 9 -2.388 7.158 12.498 1.00 0.00 C ATOM 146 O PRO A 9 -1.223 6.837 12.624 1.00 0.00 O ATOM 147 CB PRO A 9 -3.470 8.352 10.530 1.00 0.00 C ATOM 148 CG PRO A 9 -4.902 8.651 11.013 1.00 0.00 C ATOM 149 CD PRO A 9 -5.564 7.311 11.298 1.00 0.00 C ATOM 0 HA PRO A 9 -2.457 6.458 10.499 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.775 9.131 10.844 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.421 8.301 9.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.885 9.271 11.909 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.458 9.202 10.254 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.150 7.346 12.216 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.245 7.027 10.496 1.00 0.00 H new ATOM 157 N ALA A 10 -3.140 7.639 13.453 1.00 0.00 N ATOM 158 CA ALA A 10 -2.610 7.859 14.834 1.00 0.00 C ATOM 159 C ALA A 10 -2.124 6.575 15.530 1.00 0.00 C ATOM 160 O ALA A 10 -1.474 6.654 16.556 1.00 0.00 O ATOM 161 CB ALA A 10 -3.719 8.510 15.670 1.00 0.00 C ATOM 0 H ALA A 10 -4.120 7.894 13.332 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.733 8.500 14.749 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.357 8.681 16.684 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.003 9.461 15.220 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.586 7.850 15.701 1.00 0.00 H new ATOM 167 N CYS A 11 -2.445 5.441 14.958 1.00 0.00 N ATOM 168 CA CYS A 11 -2.028 4.128 15.548 1.00 0.00 C ATOM 169 C CYS A 11 -0.986 3.471 14.637 1.00 0.00 C ATOM 170 O CYS A 11 -0.039 2.861 15.092 1.00 0.00 O ATOM 171 CB CYS A 11 -3.256 3.224 15.667 1.00 0.00 C ATOM 172 SG CYS A 11 -3.085 1.797 16.768 1.00 0.00 S ATOM 0 H CYS A 11 -2.985 5.367 14.096 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.593 4.284 16.535 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.095 3.827 16.014 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.514 2.862 14.672 1.00 0.00 H new ATOM 177 N ARG A 12 -1.226 3.639 13.363 1.00 0.00 N ATOM 178 CA ARG A 12 -0.341 3.083 12.291 1.00 0.00 C ATOM 179 C ARG A 12 1.108 3.542 12.483 1.00 0.00 C ATOM 180 O ARG A 12 2.027 2.842 12.106 1.00 0.00 O ATOM 181 CB ARG A 12 -0.931 3.550 10.932 1.00 0.00 C ATOM 182 CG ARG A 12 -0.030 3.205 9.719 1.00 0.00 C ATOM 183 CD ARG A 12 0.934 4.376 9.421 1.00 0.00 C ATOM 184 NE ARG A 12 1.772 3.999 8.239 1.00 0.00 N ATOM 185 CZ ARG A 12 3.014 3.594 8.354 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.591 3.498 9.521 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.656 3.290 7.259 1.00 0.00 N ATOM 0 H ARG A 12 -2.029 4.158 13.007 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.313 1.994 12.329 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.909 3.090 10.791 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.088 4.628 10.964 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.540 2.299 9.926 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.647 3.001 8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.373 5.288 9.215 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.565 4.579 10.286 1.00 0.00 H new ATOM 0 HE ARG A 12 1.361 4.060 7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.075 3.740 10.367 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.558 3.181 9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.190 3.371 6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.624 2.971 7.307 1.00 0.00 H new ATOM 201 N ARG A 13 1.269 4.704 13.064 1.00 0.00 N ATOM 202 CA ARG A 13 2.648 5.243 13.303 1.00 0.00 C ATOM 203 C ARG A 13 3.372 4.313 14.287 1.00 0.00 C ATOM 204 O ARG A 13 4.462 3.844 14.021 1.00 0.00 O ATOM 205 CB ARG A 13 2.549 6.656 13.903 1.00 0.00 C ATOM 206 CG ARG A 13 1.963 7.631 12.861 1.00 0.00 C ATOM 207 CD ARG A 13 1.729 9.005 13.515 1.00 0.00 C ATOM 208 NE ARG A 13 0.760 8.837 14.646 1.00 0.00 N ATOM 209 CZ ARG A 13 0.585 9.774 15.545 1.00 0.00 C ATOM 210 NH1 ARG A 13 1.253 10.895 15.477 1.00 0.00 N ATOM 211 NH2 ARG A 13 -0.272 9.555 16.502 1.00 0.00 N ATOM 0 H ARG A 13 0.508 5.304 13.384 1.00 0.00 H new ATOM 0 HA ARG A 13 3.200 5.293 12.364 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.919 6.639 14.792 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.535 6.997 14.218 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.645 7.730 12.017 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.025 7.239 12.468 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.670 9.415 13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.337 9.711 12.783 1.00 0.00 H new ATOM 0 HE ARG A 13 0.224 7.972 14.718 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.918 11.047 14.719 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.109 11.618 16.182 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.784 8.674 16.536 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.431 10.265 17.217 1.00 0.00 H new ATOM 225 N ASN A 14 2.717 4.083 15.397 1.00 0.00 N ATOM 226 CA ASN A 14 3.272 3.200 16.468 1.00 0.00 C ATOM 227 C ASN A 14 3.183 1.716 16.061 1.00 0.00 C ATOM 228 O ASN A 14 3.772 0.866 16.702 1.00 0.00 O ATOM 229 CB ASN A 14 2.471 3.461 17.758 1.00 0.00 C ATOM 230 CG ASN A 14 3.044 2.634 18.916 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.469 1.652 19.342 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.176 2.996 19.453 1.00 0.00 N ATOM 0 H ASN A 14 1.801 4.479 15.610 1.00 0.00 H new ATOM 0 HA ASN A 14 4.327 3.425 16.627 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.505 4.522 18.007 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.423 3.204 17.602 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.571 2.456 20.223 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.667 3.819 19.103 1.00 0.00 H new ATOM 239 N HIS A 15 2.449 1.456 15.007 1.00 0.00 N ATOM 240 CA HIS A 15 2.276 0.059 14.503 1.00 0.00 C ATOM 241 C HIS A 15 2.521 0.004 12.990 1.00 0.00 C ATOM 242 O HIS A 15 1.762 -0.578 12.238 1.00 0.00 O ATOM 243 CB HIS A 15 0.846 -0.399 14.861 1.00 0.00 C ATOM 244 CG HIS A 15 0.745 -0.524 16.384 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.074 -1.576 17.059 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.317 0.377 17.344 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.876 -1.365 18.321 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.405 -0.163 18.544 1.00 0.00 N ATOM 0 H HIS A 15 1.954 2.165 14.466 1.00 0.00 H new ATOM 0 HA HIS A 15 3.000 -0.610 14.967 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.114 0.319 14.490 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.624 -1.355 14.387 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.435 -2.442 16.658 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.037 1.377 17.140 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.075 -2.091 19.095 1.00 0.00 H new ATOM 256 N LYS A 16 3.603 0.635 12.611 1.00 0.00 N ATOM 257 CA LYS A 16 4.039 0.709 11.188 1.00 0.00 C ATOM 258 C LYS A 16 4.182 -0.697 10.570 1.00 0.00 C ATOM 259 O LYS A 16 3.216 -1.194 10.021 1.00 0.00 O ATOM 260 CB LYS A 16 5.370 1.554 11.186 1.00 0.00 C ATOM 261 CG LYS A 16 6.396 1.141 12.288 1.00 0.00 C ATOM 262 CD LYS A 16 7.436 2.274 12.445 1.00 0.00 C ATOM 263 CE LYS A 16 8.504 1.872 13.479 1.00 0.00 C ATOM 264 NZ LYS A 16 9.242 0.659 13.025 1.00 0.00 N ATOM 0 H LYS A 16 4.224 1.120 13.258 1.00 0.00 H new ATOM 0 HA LYS A 16 3.299 1.197 10.553 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.845 1.459 10.210 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.118 2.606 11.317 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.884 0.964 13.234 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.891 0.209 12.014 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.908 2.481 11.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.940 3.192 12.761 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.203 2.695 13.627 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.031 1.678 14.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.630 0.159 13.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.592 0.029 12.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.019 0.941 12.394 1.00 0.00 H new ATOM 278 N LYS A 17 5.334 -1.314 10.650 1.00 0.00 N ATOM 279 CA LYS A 17 5.492 -2.687 10.062 1.00 0.00 C ATOM 280 C LYS A 17 4.784 -3.718 10.956 1.00 0.00 C ATOM 281 O LYS A 17 4.668 -4.875 10.602 1.00 0.00 O ATOM 282 CB LYS A 17 6.997 -3.051 9.943 1.00 0.00 C ATOM 283 CG LYS A 17 7.640 -2.407 8.681 1.00 0.00 C ATOM 284 CD LYS A 17 7.742 -0.866 8.753 1.00 0.00 C ATOM 285 CE LYS A 17 8.741 -0.446 9.842 1.00 0.00 C ATOM 286 NZ LYS A 17 8.870 1.036 9.846 1.00 0.00 N ATOM 0 H LYS A 17 6.170 -0.932 11.093 1.00 0.00 H new ATOM 0 HA LYS A 17 5.045 -2.697 9.068 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.526 -2.714 10.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.108 -4.134 9.897 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.638 -2.822 8.541 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.054 -2.683 7.804 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.059 -0.471 7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.762 -0.440 8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.402 -0.796 10.817 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.712 -0.906 9.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.533 1.325 10.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.228 1.356 8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.939 1.465 10.024 1.00 0.00 H new ATOM 300 N PHE A 18 4.335 -3.246 12.093 1.00 0.00 N ATOM 301 CA PHE A 18 3.613 -4.093 13.093 1.00 0.00 C ATOM 302 C PHE A 18 2.384 -4.698 12.407 1.00 0.00 C ATOM 303 O PHE A 18 1.974 -5.805 12.697 1.00 0.00 O ATOM 304 CB PHE A 18 3.184 -3.202 14.242 1.00 0.00 C ATOM 305 CG PHE A 18 2.682 -4.017 15.445 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.388 -4.508 15.475 1.00 0.00 C ATOM 307 CD2 PHE A 18 3.519 -4.266 16.516 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.940 -5.235 16.558 1.00 0.00 C ATOM 309 CE2 PHE A 18 3.071 -4.993 17.600 1.00 0.00 C ATOM 310 CZ PHE A 18 1.782 -5.478 17.621 1.00 0.00 C ATOM 0 H PHE A 18 4.444 -2.273 12.378 1.00 0.00 H new ATOM 0 HA PHE A 18 4.249 -4.894 13.471 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.023 -2.579 14.551 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.395 -2.530 13.905 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.724 -4.320 14.644 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.531 -3.889 16.505 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.071 -5.614 16.573 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.732 -5.182 18.433 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.432 -6.048 18.469 1.00 0.00 H new ATOM 320 N CYS A 19 1.858 -3.902 11.510 1.00 0.00 N ATOM 321 CA CYS A 19 0.648 -4.284 10.714 1.00 0.00 C ATOM 322 C CYS A 19 0.790 -5.691 10.107 1.00 0.00 C ATOM 323 O CYS A 19 1.842 -6.088 9.649 1.00 0.00 O ATOM 324 CB CYS A 19 0.446 -3.273 9.578 1.00 0.00 C ATOM 325 SG CYS A 19 -1.012 -3.534 8.536 1.00 0.00 S ATOM 0 H CYS A 19 2.227 -2.977 11.290 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.209 -4.284 11.387 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.384 -2.275 10.013 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.331 -3.289 8.942 1.00 0.00 H new