USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 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 1 PHE N :NH3+ 137:sc= 0.0724 (180deg=0) USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= 0.0218 F(o=-1.2,f=0.094) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.116 F(o=-0.71,f=-0.12) USER MOD Single : A 15 HIS : no HE2:sc= 0.555 K(o=0.55,f=-3.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= -0.0681 (180deg=-0.427) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.480 -3.057 18.291 1.00 0.00 N ATOM 2 CA PHE A 1 -7.138 -2.909 17.666 1.00 0.00 C ATOM 3 C PHE A 1 -7.108 -3.737 16.389 1.00 0.00 C ATOM 4 O PHE A 1 -7.275 -3.172 15.327 1.00 0.00 O ATOM 5 CB PHE A 1 -6.051 -3.387 18.677 1.00 0.00 C ATOM 6 CG PHE A 1 -4.637 -3.294 18.066 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.911 -2.121 18.152 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.075 -4.382 17.422 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.647 -2.040 17.604 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.813 -4.301 16.873 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.096 -3.129 16.964 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.373 -3.184 19.318 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.046 -2.204 18.105 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.961 -3.886 17.888 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.935 -1.868 17.415 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.100 -2.779 19.581 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.254 -4.416 18.973 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.336 -1.262 18.651 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.631 -5.305 17.349 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.087 -1.119 17.677 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.387 -5.157 16.371 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.107 -3.064 16.536 1.00 0.00 H new ATOM 23 N ASN A 2 -6.901 -5.029 16.503 1.00 0.00 N ATOM 24 CA ASN A 2 -6.859 -5.897 15.278 1.00 0.00 C ATOM 25 C ASN A 2 -5.910 -5.234 14.269 1.00 0.00 C ATOM 26 O ASN A 2 -4.895 -4.665 14.621 1.00 0.00 O ATOM 27 CB ASN A 2 -8.317 -6.018 14.735 1.00 0.00 C ATOM 28 CG ASN A 2 -9.243 -6.541 15.839 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.646 -5.716 16.767 1.00 0.00 O flip ATOM 30 ND2 ASN A 2 -9.606 -7.700 15.867 1.00 0.00 N flip ATOM 0 H ASN A 2 -6.760 -5.519 17.386 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.488 -6.901 15.482 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.666 -5.046 14.386 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.341 -6.692 13.879 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.295 -8.350 15.145 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -10.222 -8.024 16.613 1.00 0.00 H new ATOM 37 N TRP A 3 -6.297 -5.343 13.040 1.00 0.00 N ATOM 38 CA TRP A 3 -5.519 -4.759 11.907 1.00 0.00 C ATOM 39 C TRP A 3 -6.055 -3.331 11.704 1.00 0.00 C ATOM 40 O TRP A 3 -5.496 -2.573 10.936 1.00 0.00 O ATOM 41 CB TRP A 3 -5.742 -5.603 10.608 1.00 0.00 C ATOM 42 CG TRP A 3 -6.447 -6.922 10.958 1.00 0.00 C ATOM 43 CD1 TRP A 3 -5.868 -8.153 11.082 1.00 0.00 C ATOM 44 CD2 TRP A 3 -7.777 -7.043 11.222 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.863 -8.941 11.410 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.046 -8.376 11.521 1.00 0.00 C ATOM 47 CE3 TRP A 3 -8.802 -6.095 11.243 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.342 -8.764 11.843 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.097 -6.487 11.566 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.366 -7.820 11.866 1.00 0.00 C ATOM 0 H TRP A 3 -7.148 -5.828 12.756 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.450 -4.757 12.122 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.342 -5.038 9.895 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.785 -5.808 10.128 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.830 -8.416 10.942 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.727 -9.939 11.571 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.590 -5.062 11.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.555 -9.797 12.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.893 -5.758 11.584 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.372 -8.123 12.117 1.00 0.00 H new ATOM 61 N ARG A 4 -7.125 -3.016 12.407 1.00 0.00 N ATOM 62 CA ARG A 4 -7.767 -1.664 12.324 1.00 0.00 C ATOM 63 C ARG A 4 -6.717 -0.589 12.578 1.00 0.00 C ATOM 64 O ARG A 4 -6.761 0.488 12.022 1.00 0.00 O ATOM 65 CB ARG A 4 -8.869 -1.553 13.385 1.00 0.00 C ATOM 66 CG ARG A 4 -9.750 -0.292 13.178 1.00 0.00 C ATOM 67 CD ARG A 4 -10.499 -0.335 11.826 1.00 0.00 C ATOM 68 NE ARG A 4 -11.338 0.900 11.709 1.00 0.00 N ATOM 69 CZ ARG A 4 -10.820 2.064 11.398 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.538 2.186 11.180 1.00 0.00 N ATOM 71 NH2 ARG A 4 -11.621 3.088 11.314 1.00 0.00 N ATOM 0 H ARG A 4 -7.588 -3.659 13.049 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.200 -1.529 11.333 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.497 -2.443 13.350 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.416 -1.520 14.376 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.471 -0.214 13.992 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.125 0.600 13.220 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.789 -0.390 11.001 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.125 -1.225 11.768 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.342 0.834 11.876 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.929 1.371 11.251 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.146 3.096 10.939 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.619 2.970 11.488 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.250 4.007 11.074 1.00 0.00 H new ATOM 85 N CYS A 5 -5.806 -0.958 13.435 1.00 0.00 N ATOM 86 CA CYS A 5 -4.682 -0.054 13.825 1.00 0.00 C ATOM 87 C CYS A 5 -3.953 0.444 12.577 1.00 0.00 C ATOM 88 O CYS A 5 -3.676 1.617 12.428 1.00 0.00 O ATOM 89 CB CYS A 5 -3.723 -0.825 14.699 1.00 0.00 C ATOM 90 SG CYS A 5 -2.298 0.077 15.349 1.00 0.00 S ATOM 0 H CYS A 5 -5.792 -1.869 13.893 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.074 0.806 14.368 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.283 -1.227 15.543 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.353 -1.676 14.127 1.00 0.00 H new ATOM 95 N CYS A 6 -3.671 -0.506 11.723 1.00 0.00 N ATOM 96 CA CYS A 6 -2.961 -0.213 10.439 1.00 0.00 C ATOM 97 C CYS A 6 -3.734 0.854 9.636 1.00 0.00 C ATOM 98 O CYS A 6 -3.142 1.662 8.946 1.00 0.00 O ATOM 99 CB CYS A 6 -2.862 -1.497 9.611 1.00 0.00 C ATOM 100 SG CYS A 6 -1.760 -1.434 8.178 1.00 0.00 S ATOM 0 H CYS A 6 -3.906 -1.489 11.863 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.962 0.163 10.662 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.529 -2.303 10.265 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.861 -1.760 9.264 1.00 0.00 H new ATOM 105 N LEU A 7 -5.040 0.814 9.764 1.00 0.00 N ATOM 106 CA LEU A 7 -5.928 1.787 9.047 1.00 0.00 C ATOM 107 C LEU A 7 -5.961 3.134 9.786 1.00 0.00 C ATOM 108 O LEU A 7 -6.086 4.169 9.159 1.00 0.00 O ATOM 109 CB LEU A 7 -7.380 1.228 8.962 1.00 0.00 C ATOM 110 CG LEU A 7 -7.569 0.013 7.998 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.244 0.413 6.541 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.711 -1.198 8.402 1.00 0.00 C ATOM 0 H LEU A 7 -5.536 0.137 10.344 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.527 1.932 8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.697 0.931 9.962 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.044 2.032 8.643 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.616 -0.280 8.072 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.382 -0.448 5.888 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.910 1.217 6.227 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.210 0.753 6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.880 -2.014 7.700 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.657 -0.919 8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.987 -1.520 9.406 1.00 0.00 H new ATOM 124 N ILE A 8 -5.849 3.087 11.092 1.00 0.00 N ATOM 125 CA ILE A 8 -5.868 4.346 11.905 1.00 0.00 C ATOM 126 C ILE A 8 -4.463 4.975 11.812 1.00 0.00 C ATOM 127 O ILE A 8 -3.492 4.254 11.916 1.00 0.00 O ATOM 128 CB ILE A 8 -6.203 4.008 13.383 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.609 3.345 13.446 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.220 5.332 14.197 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.900 2.805 14.858 1.00 0.00 C ATOM 0 H ILE A 8 -5.745 2.228 11.632 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.623 5.039 11.533 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.460 3.325 13.795 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.371 4.072 13.166 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.664 2.531 12.723 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.454 5.115 15.239 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.242 5.809 14.136 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.976 6.001 13.787 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.889 2.346 14.876 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.150 2.060 15.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.868 3.625 15.575 1.00 0.00 H new ATOM 143 N PRO A 9 -4.372 6.273 11.625 1.00 0.00 N ATOM 144 CA PRO A 9 -3.084 6.955 11.315 1.00 0.00 C ATOM 145 C PRO A 9 -2.245 7.126 12.585 1.00 0.00 C ATOM 146 O PRO A 9 -1.036 7.004 12.562 1.00 0.00 O ATOM 147 CB PRO A 9 -3.487 8.280 10.695 1.00 0.00 C ATOM 148 CG PRO A 9 -4.877 8.583 11.290 1.00 0.00 C ATOM 149 CD PRO A 9 -5.499 7.251 11.692 1.00 0.00 C ATOM 0 HA PRO A 9 -2.453 6.384 10.634 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.772 9.065 10.939 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.528 8.213 9.608 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.790 9.242 12.154 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.504 9.095 10.560 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.924 7.298 12.695 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.307 6.971 11.017 1.00 0.00 H new ATOM 157 N ALA A 10 -2.938 7.408 13.657 1.00 0.00 N ATOM 158 CA ALA A 10 -2.266 7.603 14.975 1.00 0.00 C ATOM 159 C ALA A 10 -1.789 6.264 15.554 1.00 0.00 C ATOM 160 O ALA A 10 -0.879 6.236 16.360 1.00 0.00 O ATOM 161 CB ALA A 10 -3.260 8.263 15.935 1.00 0.00 C ATOM 0 H ALA A 10 -3.952 7.513 13.675 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.390 8.238 14.841 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.785 8.413 16.904 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.572 9.226 15.531 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.132 7.620 16.054 1.00 0.00 H new ATOM 167 N CYS A 11 -2.417 5.197 15.120 1.00 0.00 N ATOM 168 CA CYS A 11 -2.037 3.841 15.619 1.00 0.00 C ATOM 169 C CYS A 11 -0.960 3.228 14.729 1.00 0.00 C ATOM 170 O CYS A 11 0.005 2.683 15.230 1.00 0.00 O ATOM 171 CB CYS A 11 -3.263 2.935 15.619 1.00 0.00 C ATOM 172 SG CYS A 11 -3.113 1.427 16.610 1.00 0.00 S ATOM 0 H CYS A 11 -3.178 5.209 14.440 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.647 3.939 16.632 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.116 3.506 15.984 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.485 2.653 14.590 1.00 0.00 H new ATOM 177 N ARG A 12 -1.151 3.334 13.434 1.00 0.00 N ATOM 178 CA ARG A 12 -0.142 2.759 12.482 1.00 0.00 C ATOM 179 C ARG A 12 1.193 3.494 12.654 1.00 0.00 C ATOM 180 O ARG A 12 2.228 3.007 12.245 1.00 0.00 O ATOM 181 CB ARG A 12 -0.672 2.902 11.024 1.00 0.00 C ATOM 182 CG ARG A 12 -0.880 4.374 10.612 1.00 0.00 C ATOM 183 CD ARG A 12 0.402 5.033 10.049 1.00 0.00 C ATOM 184 NE ARG A 12 0.123 6.490 9.852 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.594 6.935 8.848 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.097 6.111 7.968 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.787 8.221 8.760 1.00 0.00 N ATOM 0 H ARG A 12 -1.953 3.789 12.997 1.00 0.00 H new ATOM 0 HA ARG A 12 0.015 1.701 12.692 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.032 2.432 10.337 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.616 2.365 10.930 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.669 4.427 9.861 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.224 4.942 11.476 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.236 4.894 10.737 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.687 4.568 9.105 1.00 0.00 H new ATOM 0 HE ARG A 12 0.503 7.159 10.521 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.934 5.108 8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.653 6.471 7.192 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.385 8.846 9.459 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.340 8.602 7.992 1.00 0.00 H new ATOM 201 N ARG A 13 1.121 4.657 13.257 1.00 0.00 N ATOM 202 CA ARG A 13 2.347 5.477 13.499 1.00 0.00 C ATOM 203 C ARG A 13 3.233 4.675 14.468 1.00 0.00 C ATOM 204 O ARG A 13 4.442 4.643 14.340 1.00 0.00 O ATOM 205 CB ARG A 13 1.916 6.820 14.116 1.00 0.00 C ATOM 206 CG ARG A 13 3.146 7.702 14.415 1.00 0.00 C ATOM 207 CD ARG A 13 2.673 9.025 15.033 1.00 0.00 C ATOM 208 NE ARG A 13 3.880 9.860 15.324 1.00 0.00 N ATOM 209 CZ ARG A 13 3.775 11.043 15.877 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.604 11.530 16.190 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.872 11.713 16.102 1.00 0.00 N ATOM 0 H ARG A 13 0.255 5.076 13.595 1.00 0.00 H new ATOM 0 HA ARG A 13 2.900 5.685 12.583 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.246 7.341 13.433 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.358 6.641 15.035 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.821 7.187 15.098 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.704 7.893 13.499 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.005 9.547 14.348 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.110 8.838 15.947 1.00 0.00 H new ATOM 0 HE ARG A 13 4.805 9.500 15.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.760 10.988 16.004 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.534 12.452 16.620 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.775 11.313 15.849 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.826 12.637 16.531 1.00 0.00 H new ATOM 225 N ASN A 14 2.564 4.055 15.406 1.00 0.00 N ATOM 226 CA ASN A 14 3.231 3.217 16.450 1.00 0.00 C ATOM 227 C ASN A 14 3.150 1.727 16.064 1.00 0.00 C ATOM 228 O ASN A 14 3.672 0.879 16.763 1.00 0.00 O ATOM 229 CB ASN A 14 2.521 3.458 17.791 1.00 0.00 C ATOM 230 CG ASN A 14 2.582 4.951 18.139 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.797 5.779 17.504 1.00 0.00 O flip ATOM 232 ND2 ASN A 14 3.342 5.377 18.986 1.00 0.00 N flip ATOM 0 H ASN A 14 1.549 4.097 15.494 1.00 0.00 H new ATOM 0 HA ASN A 14 4.283 3.490 16.533 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.483 3.130 17.730 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.995 2.870 18.577 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.958 4.737 19.487 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.364 6.375 19.196 1.00 0.00 H new ATOM 239 N HIS A 15 2.494 1.461 14.959 1.00 0.00 N ATOM 240 CA HIS A 15 2.327 0.062 14.452 1.00 0.00 C ATOM 241 C HIS A 15 2.478 0.045 12.921 1.00 0.00 C ATOM 242 O HIS A 15 1.668 -0.522 12.209 1.00 0.00 O ATOM 243 CB HIS A 15 0.928 -0.444 14.880 1.00 0.00 C ATOM 244 CG HIS A 15 0.877 -0.592 16.403 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.328 -1.612 17.057 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.383 0.250 17.385 1.00 0.00 C ATOM 247 CE1 HIS A 15 1.139 -1.437 18.325 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.554 -0.291 18.575 1.00 0.00 N ATOM 0 H HIS A 15 2.057 2.173 14.374 1.00 0.00 H new ATOM 0 HA HIS A 15 3.090 -0.594 14.870 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.160 0.254 14.547 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.716 -1.402 14.405 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.767 -2.431 16.637 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.076 1.211 17.203 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.428 -2.148 19.085 1.00 0.00 H new ATOM 256 N LYS A 16 3.530 0.679 12.466 1.00 0.00 N ATOM 257 CA LYS A 16 3.825 0.761 11.007 1.00 0.00 C ATOM 258 C LYS A 16 4.034 -0.638 10.407 1.00 0.00 C ATOM 259 O LYS A 16 3.142 -1.172 9.777 1.00 0.00 O ATOM 260 CB LYS A 16 5.088 1.654 10.833 1.00 0.00 C ATOM 261 CG LYS A 16 5.496 1.794 9.342 1.00 0.00 C ATOM 262 CD LYS A 16 4.379 2.490 8.530 1.00 0.00 C ATOM 263 CE LYS A 16 4.836 2.649 7.071 1.00 0.00 C ATOM 264 NZ LYS A 16 3.766 3.316 6.278 1.00 0.00 N ATOM 0 H LYS A 16 4.210 1.153 13.060 1.00 0.00 H new ATOM 0 HA LYS A 16 2.983 1.201 10.472 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.895 2.642 11.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.916 1.226 11.397 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.419 2.368 9.265 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.698 0.809 8.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.462 1.903 8.574 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.154 3.465 8.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.753 3.237 7.029 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.064 1.673 6.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.079 3.422 5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.902 2.739 6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.569 4.254 6.681 1.00 0.00 H new ATOM 278 N LYS A 17 5.203 -1.184 10.624 1.00 0.00 N ATOM 279 CA LYS A 17 5.523 -2.546 10.091 1.00 0.00 C ATOM 280 C LYS A 17 4.788 -3.608 10.917 1.00 0.00 C ATOM 281 O LYS A 17 4.677 -4.749 10.513 1.00 0.00 O ATOM 282 CB LYS A 17 7.052 -2.768 10.170 1.00 0.00 C ATOM 283 CG LYS A 17 7.821 -1.635 9.437 1.00 0.00 C ATOM 284 CD LYS A 17 7.448 -1.584 7.933 1.00 0.00 C ATOM 285 CE LYS A 17 8.227 -0.450 7.242 1.00 0.00 C ATOM 286 NZ LYS A 17 9.695 -0.694 7.336 1.00 0.00 N ATOM 0 H LYS A 17 5.956 -0.743 11.151 1.00 0.00 H new ATOM 0 HA LYS A 17 5.199 -2.627 9.053 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.363 -2.807 11.214 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.306 -3.730 9.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.593 -0.677 9.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.894 -1.793 9.543 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.679 -2.538 7.459 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.376 -1.423 7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.930 -0.381 6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.980 0.505 7.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.191 -0.102 6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.026 -0.455 8.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.893 -1.696 7.142 1.00 0.00 H new ATOM 300 N PHE A 18 4.309 -3.175 12.056 1.00 0.00 N ATOM 301 CA PHE A 18 3.555 -4.058 12.997 1.00 0.00 C ATOM 302 C PHE A 18 2.310 -4.573 12.263 1.00 0.00 C ATOM 303 O PHE A 18 1.824 -5.657 12.518 1.00 0.00 O ATOM 304 CB PHE A 18 3.152 -3.225 14.191 1.00 0.00 C ATOM 305 CG PHE A 18 2.642 -4.095 15.348 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.314 -4.480 15.408 1.00 0.00 C ATOM 307 CD2 PHE A 18 3.506 -4.501 16.349 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.860 -5.259 16.451 1.00 0.00 C ATOM 309 CE2 PHE A 18 3.051 -5.279 17.392 1.00 0.00 C ATOM 310 CZ PHE A 18 1.727 -5.659 17.445 1.00 0.00 C ATOM 0 H PHE A 18 4.413 -2.214 12.382 1.00 0.00 H new ATOM 0 HA PHE A 18 4.157 -4.904 13.330 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.005 -2.636 14.528 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.375 -2.520 13.896 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.629 -4.168 14.633 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.544 -4.206 16.313 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.178 -5.557 16.489 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.733 -5.591 18.169 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.370 -6.268 18.262 1.00 0.00 H new ATOM 320 N CYS A 19 1.861 -3.728 11.368 1.00 0.00 N ATOM 321 CA CYS A 19 0.654 -4.016 10.527 1.00 0.00 C ATOM 322 C CYS A 19 0.705 -5.428 9.919 1.00 0.00 C ATOM 323 O CYS A 19 1.732 -5.893 9.465 1.00 0.00 O ATOM 324 CB CYS A 19 0.570 -2.990 9.388 1.00 0.00 C ATOM 325 SG CYS A 19 -0.793 -3.207 8.218 1.00 0.00 S ATOM 0 H CYS A 19 2.293 -2.824 11.179 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.223 -3.952 11.172 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.490 -1.996 9.827 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.507 -3.018 8.832 1.00 0.00 H new