USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 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 14 ASN : amide:sc=-0.00979 K(o=-0.59,f=-1.7) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.583 K(o=-0.59,f=-1.3) USER MOD Single : A 1 PHE N :NH3+ -100:sc= 0.0157 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.9! C(o=-1.9!,f=-5.9!) USER MOD Single : A 16 LYS NZ :NH3+ 155:sc= 1.04 (180deg=0.515) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.295 7.612 -6.708 1.00 0.00 N ATOM 2 CA PHE A 1 3.013 6.468 -5.809 1.00 0.00 C ATOM 3 C PHE A 1 1.539 6.455 -5.433 1.00 0.00 C ATOM 4 O PHE A 1 0.953 7.506 -5.187 1.00 0.00 O ATOM 5 CB PHE A 1 3.882 6.564 -4.548 1.00 0.00 C ATOM 6 CG PHE A 1 3.585 5.509 -3.516 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.934 4.186 -3.734 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.954 5.843 -2.328 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.659 3.217 -2.788 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.676 4.878 -1.378 1.00 0.00 C ATOM 11 CZ PHE A 1 3.029 3.563 -1.609 1.00 0.00 C ATOM 0 H1 PHE A 1 3.334 7.279 -7.692 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.541 8.322 -6.613 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.208 8.039 -6.451 1.00 0.00 H new ATOM 0 HA PHE A 1 3.252 5.540 -6.329 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.931 6.491 -4.836 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.743 7.547 -4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.427 3.909 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.676 6.870 -2.142 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.937 2.189 -2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.184 5.152 -0.457 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.813 2.807 -0.869 1.00 0.00 H new ATOM 23 N ASN A 2 0.943 5.271 -5.408 1.00 0.00 N ATOM 24 CA ASN A 2 -0.465 5.135 -5.057 1.00 0.00 C ATOM 25 C ASN A 2 -0.610 4.847 -3.568 1.00 0.00 C ATOM 26 O ASN A 2 -0.605 3.689 -3.145 1.00 0.00 O ATOM 27 CB ASN A 2 -1.123 4.018 -5.873 1.00 0.00 C ATOM 28 CG ASN A 2 -2.608 3.887 -5.581 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.261 4.850 -5.179 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.149 2.694 -5.775 1.00 0.00 N ATOM 0 H ASN A 2 1.411 4.391 -5.626 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.967 6.074 -5.289 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.980 4.215 -6.935 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.628 3.072 -5.655 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.141 2.548 -5.590 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.573 1.921 -6.109 1.00 0.00 H new ATOM 37 N TRP A 3 -0.740 5.909 -2.782 1.00 0.00 N ATOM 38 CA TRP A 3 -0.882 5.787 -1.333 1.00 0.00 C ATOM 39 C TRP A 3 -2.141 5.008 -0.970 1.00 0.00 C ATOM 40 O TRP A 3 -2.226 4.402 0.099 1.00 0.00 O ATOM 41 CB TRP A 3 -0.903 7.174 -0.676 1.00 0.00 C ATOM 42 CG TRP A 3 -1.965 8.088 -1.216 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.890 8.861 -2.340 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.258 8.335 -0.648 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.057 9.563 -2.510 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.912 9.260 -1.483 1.00 0.00 C ATOM 47 CE3 TRP A 3 -3.928 7.861 0.485 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.200 9.720 -1.222 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.206 8.319 0.743 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.831 9.240 -0.106 1.00 0.00 C ATOM 0 H TRP A 3 -0.750 6.870 -3.124 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.021 5.235 -0.956 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.052 7.054 0.397 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.071 7.644 -0.812 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.036 8.912 -2.999 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.256 10.206 -3.276 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.455 7.150 1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.684 10.430 -1.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.732 7.960 1.615 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.830 9.578 0.124 1.00 0.00 H new ATOM 61 N ARG A 4 -3.103 5.002 -1.884 1.00 0.00 N ATOM 62 CA ARG A 4 -4.359 4.298 -1.671 1.00 0.00 C ATOM 63 C ARG A 4 -4.137 2.811 -1.508 1.00 0.00 C ATOM 64 O ARG A 4 -4.955 2.113 -0.914 1.00 0.00 O ATOM 65 CB ARG A 4 -5.331 4.562 -2.813 1.00 0.00 C ATOM 66 CG ARG A 4 -6.251 5.748 -2.569 1.00 0.00 C ATOM 67 CD ARG A 4 -7.170 5.496 -1.381 1.00 0.00 C ATOM 68 NE ARG A 4 -8.003 6.658 -1.070 1.00 0.00 N ATOM 69 CZ ARG A 4 -8.923 6.678 -0.103 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.138 5.595 0.639 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.631 7.782 0.119 1.00 0.00 N ATOM 0 H ARG A 4 -3.036 5.479 -2.783 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.794 4.680 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.765 4.735 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.937 3.671 -2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.655 6.643 -2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.848 5.938 -3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.809 4.639 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.570 5.237 -0.508 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.873 7.504 -1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.599 4.746 0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.842 5.614 1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.471 8.613 -0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.334 7.797 0.858 1.00 0.00 H new ATOM 85 N CYS A 5 -3.030 2.338 -2.036 1.00 0.00 N ATOM 86 CA CYS A 5 -2.668 0.935 -1.922 1.00 0.00 C ATOM 87 C CYS A 5 -2.534 0.548 -0.462 1.00 0.00 C ATOM 88 O CYS A 5 -2.882 -0.560 -0.067 1.00 0.00 O ATOM 89 CB CYS A 5 -1.348 0.658 -2.630 1.00 0.00 C ATOM 90 SG CYS A 5 -1.521 0.160 -4.372 1.00 0.00 S ATOM 0 H CYS A 5 -2.358 2.906 -2.553 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.456 0.345 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.728 1.553 -2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.818 -0.127 -2.091 1.00 0.00 H new ATOM 95 N CYS A 6 -2.072 1.490 0.343 1.00 0.00 N ATOM 96 CA CYS A 6 -1.872 1.245 1.764 1.00 0.00 C ATOM 97 C CYS A 6 -3.208 1.198 2.498 1.00 0.00 C ATOM 98 O CYS A 6 -3.280 0.812 3.665 1.00 0.00 O ATOM 99 CB CYS A 6 -0.948 2.309 2.350 1.00 0.00 C ATOM 100 SG CYS A 6 0.590 2.523 1.394 1.00 0.00 S ATOM 0 H CYS A 6 -1.828 2.432 0.038 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.397 0.273 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.479 3.260 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.697 2.039 3.376 1.00 0.00 H new ATOM 105 N LEU A 7 -4.267 1.580 1.803 1.00 0.00 N ATOM 106 CA LEU A 7 -5.606 1.541 2.369 1.00 0.00 C ATOM 107 C LEU A 7 -6.290 0.256 1.929 1.00 0.00 C ATOM 108 O LEU A 7 -7.369 -0.093 2.402 1.00 0.00 O ATOM 109 CB LEU A 7 -6.430 2.760 1.931 1.00 0.00 C ATOM 110 CG LEU A 7 -6.180 4.052 2.721 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.210 3.783 4.219 1.00 0.00 C ATOM 112 CD2 LEU A 7 -4.859 4.688 2.317 1.00 0.00 C ATOM 0 H LEU A 7 -4.225 1.922 0.843 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.532 1.568 3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.225 2.954 0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.487 2.507 2.009 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.981 4.752 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.030 4.713 4.759 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.185 3.384 4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.436 3.060 4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.705 5.602 2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.044 3.992 2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.880 4.926 1.254 1.00 0.00 H new ATOM 124 N ILE A 8 -5.621 -0.452 1.030 1.00 0.00 N ATOM 125 CA ILE A 8 -6.123 -1.706 0.494 1.00 0.00 C ATOM 126 C ILE A 8 -5.237 -2.856 0.959 1.00 0.00 C ATOM 127 O ILE A 8 -4.081 -2.959 0.548 1.00 0.00 O ATOM 128 CB ILE A 8 -6.160 -1.687 -1.050 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.939 -0.468 -1.554 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.778 -2.973 -1.585 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.799 -0.229 -3.043 1.00 0.00 C ATOM 0 H ILE A 8 -4.716 -0.172 0.653 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.140 -1.842 0.861 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.136 -1.617 -1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.994 -0.597 -1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.596 0.418 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.796 -2.942 -2.674 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.185 -3.826 -1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.796 -3.072 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.378 0.650 -3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.749 -0.067 -3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.169 -1.098 -3.587 1.00 0.00 H new ATOM 143 N PRO A 9 -5.775 -3.742 1.810 1.00 0.00 N ATOM 144 CA PRO A 9 -5.034 -4.890 2.362 1.00 0.00 C ATOM 145 C PRO A 9 -4.316 -5.731 1.304 1.00 0.00 C ATOM 146 O PRO A 9 -3.345 -6.420 1.611 1.00 0.00 O ATOM 147 CB PRO A 9 -6.127 -5.718 3.041 1.00 0.00 C ATOM 148 CG PRO A 9 -7.181 -4.728 3.400 1.00 0.00 C ATOM 149 CD PRO A 9 -7.164 -3.696 2.308 1.00 0.00 C ATOM 0 HA PRO A 9 -4.236 -4.557 3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.516 -6.486 2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.746 -6.229 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.158 -5.206 3.471 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.977 -4.274 4.370 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.880 -3.933 1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.422 -2.707 2.687 1.00 0.00 H new ATOM 157 N ALA A 10 -4.788 -5.666 0.067 1.00 0.00 N ATOM 158 CA ALA A 10 -4.190 -6.429 -1.021 1.00 0.00 C ATOM 159 C ALA A 10 -2.962 -5.729 -1.608 1.00 0.00 C ATOM 160 O ALA A 10 -1.999 -6.386 -1.998 1.00 0.00 O ATOM 161 CB ALA A 10 -5.221 -6.685 -2.110 1.00 0.00 C ATOM 0 H ALA A 10 -5.585 -5.092 -0.209 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.855 -7.381 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.763 -7.256 -2.918 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.056 -7.249 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.584 -5.733 -2.499 1.00 0.00 H new ATOM 167 N CYS A 11 -2.979 -4.401 -1.646 1.00 0.00 N ATOM 168 CA CYS A 11 -1.862 -3.651 -2.220 1.00 0.00 C ATOM 169 C CYS A 11 -0.883 -3.214 -1.134 1.00 0.00 C ATOM 170 O CYS A 11 0.304 -2.999 -1.399 1.00 0.00 O ATOM 171 CB CYS A 11 -2.375 -2.432 -2.999 1.00 0.00 C ATOM 172 SG CYS A 11 -1.245 -1.853 -4.314 1.00 0.00 S ATOM 0 H CYS A 11 -3.743 -3.825 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.334 -4.308 -2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.338 -2.679 -3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.549 -1.615 -2.299 1.00 0.00 H new ATOM 177 N ARG A 12 -1.380 -3.093 0.090 1.00 0.00 N ATOM 178 CA ARG A 12 -0.553 -2.689 1.221 1.00 0.00 C ATOM 179 C ARG A 12 0.521 -3.725 1.498 1.00 0.00 C ATOM 180 O ARG A 12 1.595 -3.400 1.981 1.00 0.00 O ATOM 181 CB ARG A 12 -1.413 -2.495 2.465 1.00 0.00 C ATOM 182 CG ARG A 12 -0.659 -1.888 3.640 1.00 0.00 C ATOM 183 CD ARG A 12 -1.600 -1.431 4.742 1.00 0.00 C ATOM 184 NE ARG A 12 -2.443 -2.515 5.247 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.768 -2.424 5.392 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.403 -1.314 5.028 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.455 -3.444 5.895 1.00 0.00 N ATOM 0 H ARG A 12 -2.356 -3.270 0.326 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.072 -1.744 0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.258 -1.853 2.216 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.823 -3.459 2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.040 -2.622 4.041 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.068 -1.041 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.017 -1.016 5.564 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.234 -0.629 4.364 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.992 -3.393 5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.879 -0.531 4.638 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.415 -1.245 5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.971 -4.298 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.467 -3.373 6.005 1.00 0.00 H new ATOM 201 N ARG A 13 0.211 -4.971 1.186 1.00 0.00 N ATOM 202 CA ARG A 13 1.148 -6.076 1.389 1.00 0.00 C ATOM 203 C ARG A 13 2.450 -5.854 0.622 1.00 0.00 C ATOM 204 O ARG A 13 3.529 -6.199 1.097 1.00 0.00 O ATOM 205 CB ARG A 13 0.521 -7.398 0.942 1.00 0.00 C ATOM 206 CG ARG A 13 -0.569 -7.913 1.865 1.00 0.00 C ATOM 207 CD ARG A 13 -1.226 -9.160 1.293 1.00 0.00 C ATOM 208 NE ARG A 13 -2.262 -9.697 2.177 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.958 -10.807 1.919 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.732 -11.491 0.801 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.879 -11.231 2.779 1.00 0.00 N ATOM 0 H ARG A 13 -0.686 -5.250 0.789 1.00 0.00 H new ATOM 0 HA ARG A 13 1.374 -6.118 2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.105 -7.270 -0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.305 -8.152 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.145 -8.138 2.844 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.321 -7.138 2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.665 -8.925 0.323 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.466 -9.923 1.122 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.464 -9.194 3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.026 -11.168 0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.264 -12.339 0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.055 -10.708 3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.410 -12.079 2.581 1.00 0.00 H new ATOM 225 N ASN A 14 2.340 -5.255 -0.555 1.00 0.00 N ATOM 226 CA ASN A 14 3.501 -5.005 -1.401 1.00 0.00 C ATOM 227 C ASN A 14 4.139 -3.654 -1.084 1.00 0.00 C ATOM 228 O ASN A 14 5.334 -3.450 -1.297 1.00 0.00 O ATOM 229 CB ASN A 14 3.081 -5.063 -2.877 1.00 0.00 C ATOM 230 CG ASN A 14 4.162 -4.585 -3.831 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.218 -3.406 -4.185 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.020 -5.496 -4.264 1.00 0.00 N ATOM 0 H ASN A 14 1.456 -4.932 -0.948 1.00 0.00 H new ATOM 0 HA ASN A 14 4.245 -5.776 -1.203 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.811 -6.088 -3.130 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.188 -4.454 -3.017 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.760 -5.231 -4.914 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.941 -6.462 -3.948 1.00 0.00 H new ATOM 239 N HIS A 15 3.352 -2.740 -0.538 1.00 0.00 N ATOM 240 CA HIS A 15 3.855 -1.407 -0.227 1.00 0.00 C ATOM 241 C HIS A 15 3.923 -1.178 1.276 1.00 0.00 C ATOM 242 O HIS A 15 3.881 -0.039 1.749 1.00 0.00 O ATOM 243 CB HIS A 15 2.985 -0.338 -0.893 1.00 0.00 C ATOM 244 CG HIS A 15 2.927 -0.461 -2.386 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.968 -0.102 -3.216 1.00 0.00 N ATOM 246 CD2 HIS A 15 1.945 -0.920 -3.197 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.626 -0.333 -4.471 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.404 -0.831 -4.488 1.00 0.00 N ATOM 0 H HIS A 15 2.371 -2.892 -0.302 1.00 0.00 H new ATOM 0 HA HIS A 15 4.868 -1.331 -0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.974 -0.401 -0.491 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.370 0.648 -0.632 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.979 -1.288 -2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.243 -0.146 -5.337 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.886 -1.105 -5.323 1.00 0.00 H new ATOM 257 N LYS A 16 4.064 -2.265 2.021 1.00 0.00 N ATOM 258 CA LYS A 16 4.141 -2.193 3.475 1.00 0.00 C ATOM 259 C LYS A 16 5.497 -1.660 3.909 1.00 0.00 C ATOM 260 O LYS A 16 5.719 -1.382 5.090 1.00 0.00 O ATOM 261 CB LYS A 16 3.902 -3.570 4.100 1.00 0.00 C ATOM 262 CG LYS A 16 3.231 -3.502 5.465 1.00 0.00 C ATOM 263 CD LYS A 16 3.794 -4.538 6.426 1.00 0.00 C ATOM 264 CE LYS A 16 5.237 -4.230 6.806 1.00 0.00 C ATOM 265 NZ LYS A 16 5.396 -2.845 7.334 1.00 0.00 N ATOM 0 H LYS A 16 4.128 -3.210 1.642 1.00 0.00 H new ATOM 0 HA LYS A 16 3.363 -1.512 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.283 -4.164 3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.856 -4.088 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.365 -2.506 5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.158 -3.658 5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.180 -4.571 7.326 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.741 -5.526 5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.574 -4.944 7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.877 -4.360 5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.231 -2.803 7.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.518 -2.183 6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.550 -2.581 7.878 1.00 0.00 H new ATOM 279 N LYS A 17 6.407 -1.546 2.955 1.00 0.00 N ATOM 280 CA LYS A 17 7.736 -1.033 3.229 1.00 0.00 C ATOM 281 C LYS A 17 7.687 0.477 3.359 1.00 0.00 C ATOM 282 O LYS A 17 8.288 1.055 4.259 1.00 0.00 O ATOM 283 CB LYS A 17 8.708 -1.443 2.122 1.00 0.00 C ATOM 284 CG LYS A 17 9.016 -2.933 2.104 1.00 0.00 C ATOM 285 CD LYS A 17 9.911 -3.306 0.933 1.00 0.00 C ATOM 286 CE LYS A 17 10.213 -4.796 0.918 1.00 0.00 C ATOM 287 NZ LYS A 17 11.064 -5.181 -0.241 1.00 0.00 N ATOM 0 H LYS A 17 6.247 -1.803 1.981 1.00 0.00 H new ATOM 0 HA LYS A 17 8.091 -1.458 4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.290 -1.155 1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.639 -0.889 2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.501 -3.216 3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.085 -3.497 2.045 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.427 -3.022 -0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.844 -2.745 0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.715 -5.073 1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.278 -5.355 0.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.246 -6.205 -0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.574 -4.940 -1.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.967 -4.667 -0.194 1.00 0.00 H new ATOM 301 N PHE A 18 6.955 1.101 2.452 1.00 0.00 N ATOM 302 CA PHE A 18 6.795 2.543 2.463 1.00 0.00 C ATOM 303 C PHE A 18 5.798 2.928 3.543 1.00 0.00 C ATOM 304 O PHE A 18 6.036 3.833 4.340 1.00 0.00 O ATOM 305 CB PHE A 18 6.306 3.031 1.097 1.00 0.00 C ATOM 306 CG PHE A 18 6.402 4.520 0.912 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.607 5.111 0.568 1.00 0.00 C ATOM 308 CD2 PHE A 18 5.288 5.326 1.081 1.00 0.00 C ATOM 309 CE1 PHE A 18 7.699 6.478 0.395 1.00 0.00 C ATOM 310 CE2 PHE A 18 5.374 6.695 0.910 1.00 0.00 C ATOM 311 CZ PHE A 18 6.581 7.272 0.566 1.00 0.00 C ATOM 0 H PHE A 18 6.460 0.628 1.696 1.00 0.00 H new ATOM 0 HA PHE A 18 7.756 3.012 2.673 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.888 2.540 0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.269 2.724 0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.484 4.496 0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.342 4.880 1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.644 6.926 0.126 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.499 7.313 1.045 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.651 8.341 0.431 1.00 0.00 H new ATOM 321 N CYS A 19 4.679 2.220 3.566 1.00 0.00 N ATOM 322 CA CYS A 19 3.639 2.480 4.546 1.00 0.00 C ATOM 323 C CYS A 19 3.833 1.601 5.776 1.00 0.00 C ATOM 324 O CYS A 19 3.247 0.520 5.884 1.00 0.00 O ATOM 325 CB CYS A 19 2.252 2.275 3.932 1.00 0.00 C ATOM 326 SG CYS A 19 1.826 3.513 2.661 1.00 0.00 S ATOM 0 H CYS A 19 4.469 1.462 2.917 1.00 0.00 H new ATOM 0 HA CYS A 19 3.713 3.521 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.203 1.280 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.504 2.308 4.725 1.00 0.00 H new HETATM 331 N NH2 A 20 4.666 2.059 6.699 1.00 0.00 N TER 334 NH2 A 20