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= -0.503 K(o=-1.1,f=1.2) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.562 K(o=-1.1,f=1.2) USER MOD Single : A 1 PHE N :NH3+ -143:sc= 0.761 (180deg=0.0219) USER MOD Single : A 2 ASN : amide:sc= -1.72! C(o=-1.7!,f=-8.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= 1.27 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.279 7.175 -4.857 1.00 0.00 N ATOM 2 CA PHE A 1 3.517 5.910 -4.982 1.00 0.00 C ATOM 3 C PHE A 1 2.035 6.177 -4.759 1.00 0.00 C ATOM 4 O PHE A 1 1.652 7.303 -4.450 1.00 0.00 O ATOM 5 CB PHE A 1 4.032 4.866 -3.978 1.00 0.00 C ATOM 6 CG PHE A 1 3.880 5.266 -2.533 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.830 6.066 -1.916 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.791 4.836 -1.790 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.695 6.430 -0.590 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.651 5.197 -0.465 1.00 0.00 C ATOM 11 CZ PHE A 1 3.604 5.996 0.137 1.00 0.00 C ATOM 0 H1 PHE A 1 5.054 7.184 -5.551 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.646 7.981 -5.035 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.673 7.250 -3.897 1.00 0.00 H new ATOM 0 HA PHE A 1 3.658 5.512 -5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.500 3.929 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.086 4.673 -4.180 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.686 6.409 -2.479 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.043 4.211 -2.254 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.442 7.054 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.797 4.855 0.101 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.496 6.280 1.173 1.00 0.00 H new ATOM 23 N ASN A 2 1.211 5.149 -4.915 1.00 0.00 N ATOM 24 CA ASN A 2 -0.227 5.293 -4.723 1.00 0.00 C ATOM 25 C ASN A 2 -0.591 5.027 -3.269 1.00 0.00 C ATOM 26 O ASN A 2 -0.607 3.876 -2.823 1.00 0.00 O ATOM 27 CB ASN A 2 -0.994 4.332 -5.638 1.00 0.00 C ATOM 28 CG ASN A 2 -2.461 4.702 -5.773 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.032 5.362 -4.905 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.083 4.276 -6.862 1.00 0.00 N ATOM 0 H ASN A 2 1.512 4.209 -5.173 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.507 6.315 -4.980 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.531 4.329 -6.625 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.913 3.319 -5.244 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.070 4.493 -7.004 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.575 3.731 -7.559 1.00 0.00 H new ATOM 37 N TRP A 3 -0.888 6.099 -2.541 1.00 0.00 N ATOM 38 CA TRP A 3 -1.240 6.011 -1.126 1.00 0.00 C ATOM 39 C TRP A 3 -2.498 5.177 -0.905 1.00 0.00 C ATOM 40 O TRP A 3 -2.720 4.646 0.182 1.00 0.00 O ATOM 41 CB TRP A 3 -1.423 7.413 -0.533 1.00 0.00 C ATOM 42 CG TRP A 3 -2.484 8.230 -1.213 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.349 8.960 -2.358 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.840 8.407 -0.783 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.537 9.573 -2.672 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.468 9.251 -1.719 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.586 7.932 0.301 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.803 9.630 -1.602 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.909 8.308 0.415 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.507 9.150 -0.531 1.00 0.00 C ATOM 0 H TRP A 3 -0.892 7.049 -2.912 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.418 5.510 -0.615 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.673 7.320 0.524 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.475 7.947 -0.591 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.439 9.044 -2.934 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.700 10.171 -3.482 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.134 7.282 1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.266 10.279 -2.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.493 7.947 1.248 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.544 9.426 -0.413 1.00 0.00 H new ATOM 61 N ARG A 4 -3.310 5.043 -1.944 1.00 0.00 N ATOM 62 CA ARG A 4 -4.536 4.264 -1.847 1.00 0.00 C ATOM 63 C ARG A 4 -4.229 2.811 -1.555 1.00 0.00 C ATOM 64 O ARG A 4 -5.028 2.105 -0.947 1.00 0.00 O ATOM 65 CB ARG A 4 -5.367 4.381 -3.119 1.00 0.00 C ATOM 66 CG ARG A 4 -6.378 5.513 -3.083 1.00 0.00 C ATOM 67 CD ARG A 4 -7.406 5.298 -1.982 1.00 0.00 C ATOM 68 NE ARG A 4 -8.347 6.414 -1.878 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.181 6.591 -0.852 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.193 5.723 0.155 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.002 7.636 -0.835 1.00 0.00 N ATOM 0 H ARG A 4 -3.143 5.461 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.119 4.670 -1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.699 4.529 -3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.893 3.441 -3.287 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.862 6.460 -2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.883 5.584 -4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.957 4.378 -2.176 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.893 5.167 -1.029 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.366 7.097 -2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.564 4.920 0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.831 5.860 0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.995 8.303 -1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.640 7.771 -0.050 1.00 0.00 H new ATOM 85 N CYS A 5 -3.056 2.389 -1.974 1.00 0.00 N ATOM 86 CA CYS A 5 -2.609 1.025 -1.748 1.00 0.00 C ATOM 87 C CYS A 5 -2.494 0.754 -0.260 1.00 0.00 C ATOM 88 O CYS A 5 -2.712 -0.363 0.198 1.00 0.00 O ATOM 89 CB CYS A 5 -1.252 0.795 -2.398 1.00 0.00 C ATOM 90 SG CYS A 5 -1.335 0.327 -4.154 1.00 0.00 S ATOM 0 H CYS A 5 -2.388 2.973 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.341 0.349 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.658 1.704 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.727 0.013 -1.850 1.00 0.00 H new ATOM 95 N CYS A 6 -2.191 1.799 0.493 1.00 0.00 N ATOM 96 CA CYS A 6 -2.030 1.679 1.933 1.00 0.00 C ATOM 97 C CYS A 6 -3.380 1.469 2.608 1.00 0.00 C ATOM 98 O CYS A 6 -3.452 1.059 3.768 1.00 0.00 O ATOM 99 CB CYS A 6 -1.333 2.918 2.485 1.00 0.00 C ATOM 100 SG CYS A 6 -0.037 3.573 1.384 1.00 0.00 S ATOM 0 H CYS A 6 -2.051 2.742 0.130 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.410 0.808 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.076 3.695 2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.890 2.676 3.451 1.00 0.00 H new ATOM 105 N LEU A 7 -4.444 1.745 1.868 1.00 0.00 N ATOM 106 CA LEU A 7 -5.797 1.567 2.371 1.00 0.00 C ATOM 107 C LEU A 7 -6.365 0.256 1.848 1.00 0.00 C ATOM 108 O LEU A 7 -7.501 -0.110 2.143 1.00 0.00 O ATOM 109 CB LEU A 7 -6.698 2.738 1.951 1.00 0.00 C ATOM 110 CG LEU A 7 -6.571 4.014 2.793 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.578 3.683 4.278 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.315 4.788 2.420 1.00 0.00 C ATOM 0 H LEU A 7 -4.395 2.095 0.911 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.764 1.541 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.478 2.987 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.735 2.404 1.986 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.433 4.646 2.580 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.487 4.603 4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.512 3.184 4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.740 3.025 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.248 5.688 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.438 4.165 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.358 5.066 1.367 1.00 0.00 H new ATOM 124 N ILE A 8 -5.554 -0.448 1.069 1.00 0.00 N ATOM 125 CA ILE A 8 -5.951 -1.721 0.493 1.00 0.00 C ATOM 126 C ILE A 8 -4.996 -2.818 0.949 1.00 0.00 C ATOM 127 O ILE A 8 -3.851 -2.878 0.500 1.00 0.00 O ATOM 128 CB ILE A 8 -5.966 -1.668 -1.053 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.851 -0.519 -1.542 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.452 -2.994 -1.627 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.725 -0.243 -3.025 1.00 0.00 C ATOM 0 H ILE A 8 -4.609 -0.153 0.821 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.962 -1.938 0.838 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.948 -1.492 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.891 -0.750 -1.311 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.595 0.385 -0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.456 -2.939 -2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.786 -3.795 -1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.462 -3.197 -1.270 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.381 0.583 -3.298 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.693 0.020 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.010 -1.133 -3.586 1.00 0.00 H new ATOM 143 N PRO A 9 -5.465 -3.707 1.840 1.00 0.00 N ATOM 144 CA PRO A 9 -4.656 -4.812 2.386 1.00 0.00 C ATOM 145 C PRO A 9 -3.999 -5.677 1.309 1.00 0.00 C ATOM 146 O PRO A 9 -3.036 -6.394 1.579 1.00 0.00 O ATOM 147 CB PRO A 9 -5.672 -5.637 3.179 1.00 0.00 C ATOM 148 CG PRO A 9 -6.741 -4.669 3.547 1.00 0.00 C ATOM 149 CD PRO A 9 -6.829 -3.698 2.402 1.00 0.00 C ATOM 0 HA PRO A 9 -3.822 -4.434 2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.069 -6.457 2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.217 -6.080 4.065 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.692 -5.178 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.499 -4.155 4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.569 -4.011 1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.118 -2.703 2.740 1.00 0.00 H new ATOM 157 N ALA A 10 -4.524 -5.610 0.092 1.00 0.00 N ATOM 158 CA ALA A 10 -3.981 -6.381 -1.016 1.00 0.00 C ATOM 159 C ALA A 10 -2.755 -5.699 -1.619 1.00 0.00 C ATOM 160 O ALA A 10 -1.808 -6.366 -2.027 1.00 0.00 O ATOM 161 CB ALA A 10 -5.047 -6.594 -2.081 1.00 0.00 C ATOM 0 H ALA A 10 -5.326 -5.029 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.667 -7.351 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.628 -7.172 -2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.889 -7.135 -1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.388 -5.628 -2.453 1.00 0.00 H new ATOM 167 N CYS A 11 -2.761 -4.370 -1.647 1.00 0.00 N ATOM 168 CA CYS A 11 -1.646 -3.624 -2.222 1.00 0.00 C ATOM 169 C CYS A 11 -0.630 -3.256 -1.149 1.00 0.00 C ATOM 170 O CYS A 11 0.577 -3.259 -1.398 1.00 0.00 O ATOM 171 CB CYS A 11 -2.143 -2.361 -2.938 1.00 0.00 C ATOM 172 SG CYS A 11 -0.949 -1.669 -4.136 1.00 0.00 S ATOM 0 H CYS A 11 -3.518 -3.791 -1.282 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.158 -4.266 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.072 -2.593 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.376 -1.601 -2.192 1.00 0.00 H new ATOM 177 N ARG A 12 -1.116 -2.957 0.053 1.00 0.00 N ATOM 178 CA ARG A 12 -0.240 -2.591 1.162 1.00 0.00 C ATOM 179 C ARG A 12 0.602 -3.778 1.592 1.00 0.00 C ATOM 180 O ARG A 12 1.626 -3.623 2.246 1.00 0.00 O ATOM 181 CB ARG A 12 -1.049 -2.087 2.351 1.00 0.00 C ATOM 182 CG ARG A 12 -0.251 -1.173 3.267 1.00 0.00 C ATOM 183 CD ARG A 12 -1.001 -0.859 4.549 1.00 0.00 C ATOM 184 NE ARG A 12 -0.197 -0.041 5.459 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.686 0.943 6.212 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.975 1.265 6.144 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.123 1.621 7.019 1.00 0.00 N ATOM 0 H ARG A 12 -2.110 -2.961 0.283 1.00 0.00 H new ATOM 0 HA ARG A 12 0.416 -1.792 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.926 -1.552 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.412 -2.940 2.924 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.701 -1.645 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.023 -0.245 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.927 -0.335 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.280 -1.789 5.045 1.00 0.00 H new ATOM 0 HE ARG A 12 0.802 -0.237 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.595 0.757 5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.343 2.019 6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.115 1.387 7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.248 2.375 7.597 1.00 0.00 H new ATOM 201 N ARG A 13 0.147 -4.963 1.229 1.00 0.00 N ATOM 202 CA ARG A 13 0.861 -6.190 1.553 1.00 0.00 C ATOM 203 C ARG A 13 2.249 -6.180 0.919 1.00 0.00 C ATOM 204 O ARG A 13 3.229 -6.600 1.532 1.00 0.00 O ATOM 205 CB ARG A 13 0.066 -7.405 1.073 1.00 0.00 C ATOM 206 CG ARG A 13 0.616 -8.734 1.560 1.00 0.00 C ATOM 207 CD ARG A 13 -0.327 -9.878 1.225 1.00 0.00 C ATOM 208 NE ARG A 13 -1.645 -9.697 1.836 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.793 -10.043 1.255 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.792 -10.581 0.038 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.945 -9.846 1.890 1.00 0.00 N ATOM 0 H ARG A 13 -0.718 -5.105 0.707 1.00 0.00 H new ATOM 0 HA ARG A 13 0.975 -6.252 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.967 -7.306 1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.049 -7.408 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.589 -8.916 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.772 -8.692 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.436 -9.953 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.106 -10.818 1.568 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.687 -9.279 2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.910 -10.730 -0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.673 -10.845 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.949 -9.430 2.821 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.824 -10.111 1.446 1.00 0.00 H new ATOM 225 N ASN A 14 2.318 -5.684 -0.308 1.00 0.00 N ATOM 226 CA ASN A 14 3.579 -5.599 -1.035 1.00 0.00 C ATOM 227 C ASN A 14 4.179 -4.203 -0.880 1.00 0.00 C ATOM 228 O ASN A 14 5.386 -4.007 -0.996 1.00 0.00 O ATOM 229 CB ASN A 14 3.351 -5.930 -2.518 1.00 0.00 C ATOM 230 CG ASN A 14 4.555 -5.630 -3.396 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.648 -4.557 -3.993 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.479 -6.574 -3.487 1.00 0.00 N ATOM 0 H ASN A 14 1.512 -5.332 -0.824 1.00 0.00 H new ATOM 0 HA ASN A 14 4.281 -6.323 -0.622 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.096 -6.986 -2.612 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.495 -5.362 -2.882 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.304 -6.425 -4.067 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.365 -7.450 -2.977 1.00 0.00 H new ATOM 239 N HIS A 15 3.324 -3.237 -0.573 1.00 0.00 N ATOM 240 CA HIS A 15 3.757 -1.852 -0.409 1.00 0.00 C ATOM 241 C HIS A 15 3.873 -1.502 1.069 1.00 0.00 C ATOM 242 O HIS A 15 3.703 -0.348 1.464 1.00 0.00 O ATOM 243 CB HIS A 15 2.776 -0.892 -1.096 1.00 0.00 C ATOM 244 CG HIS A 15 2.788 -0.975 -2.595 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.103 -0.092 -3.403 1.00 0.00 N ATOM 246 CD2 HIS A 15 3.401 -1.845 -3.432 1.00 0.00 C ATOM 247 CE1 HIS A 15 2.295 -0.418 -4.670 1.00 0.00 C ATOM 248 NE2 HIS A 15 3.080 -1.476 -4.714 1.00 0.00 N ATOM 0 H HIS A 15 2.325 -3.385 -0.432 1.00 0.00 H new ATOM 0 HA HIS A 15 4.736 -1.746 -0.876 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.768 -1.102 -0.739 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.014 0.129 -0.797 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.027 -2.676 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.879 0.096 -5.524 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.397 -1.944 -5.563 1.00 0.00 H new ATOM 257 N LYS A 16 4.184 -2.507 1.875 1.00 0.00 N ATOM 258 CA LYS A 16 4.317 -2.335 3.319 1.00 0.00 C ATOM 259 C LYS A 16 5.523 -1.474 3.669 1.00 0.00 C ATOM 260 O LYS A 16 5.604 -0.915 4.761 1.00 0.00 O ATOM 261 CB LYS A 16 4.428 -3.701 4.002 1.00 0.00 C ATOM 262 CG LYS A 16 5.552 -4.570 3.456 1.00 0.00 C ATOM 263 CD LYS A 16 5.457 -5.998 3.969 1.00 0.00 C ATOM 264 CE LYS A 16 5.623 -6.066 5.479 1.00 0.00 C ATOM 265 NZ LYS A 16 5.477 -7.455 5.989 1.00 0.00 N ATOM 0 H LYS A 16 4.351 -3.460 1.552 1.00 0.00 H new ATOM 0 HA LYS A 16 3.425 -1.823 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.583 -3.551 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.483 -4.232 3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.515 -4.571 2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.514 -4.144 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.492 -6.421 3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.223 -6.608 3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.604 -5.679 5.755 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.882 -5.424 5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.597 -7.460 7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.532 -7.816 5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.200 -8.062 5.554 1.00 0.00 H new ATOM 279 N LYS A 17 6.464 -1.375 2.744 1.00 0.00 N ATOM 280 CA LYS A 17 7.655 -0.576 2.966 1.00 0.00 C ATOM 281 C LYS A 17 7.343 0.892 2.782 1.00 0.00 C ATOM 282 O LYS A 17 7.835 1.744 3.524 1.00 0.00 O ATOM 283 CB LYS A 17 8.766 -0.985 2.006 1.00 0.00 C ATOM 284 CG LYS A 17 10.148 -0.524 2.449 1.00 0.00 C ATOM 285 CD LYS A 17 10.450 -0.942 3.882 1.00 0.00 C ATOM 286 CE LYS A 17 11.013 0.216 4.697 1.00 0.00 C ATOM 287 NZ LYS A 17 9.948 1.157 5.149 1.00 0.00 N ATOM 0 H LYS A 17 6.425 -1.837 1.835 1.00 0.00 H new ATOM 0 HA LYS A 17 7.992 -0.748 3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.768 -2.070 1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.553 -0.574 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.902 -0.942 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.214 0.561 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.539 -1.311 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.163 -1.766 3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.541 -0.177 5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.744 0.758 4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.377 2.068 5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.264 1.302 4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.460 0.757 5.976 1.00 0.00 H new ATOM 301 N PHE A 18 6.543 1.169 1.774 1.00 0.00 N ATOM 302 CA PHE A 18 6.138 2.529 1.465 1.00 0.00 C ATOM 303 C PHE A 18 5.147 3.036 2.503 1.00 0.00 C ATOM 304 O PHE A 18 5.311 4.119 3.058 1.00 0.00 O ATOM 305 CB PHE A 18 5.505 2.594 0.073 1.00 0.00 C ATOM 306 CG PHE A 18 6.397 2.082 -1.023 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.427 2.866 -1.517 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.205 0.819 -1.557 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.249 2.398 -2.524 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.023 0.345 -2.564 1.00 0.00 C ATOM 311 CZ PHE A 18 8.047 1.136 -3.048 1.00 0.00 C ATOM 0 H PHE A 18 6.155 0.464 1.147 1.00 0.00 H new ATOM 0 HA PHE A 18 7.025 3.162 1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.581 2.016 0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.234 3.627 -0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.589 3.853 -1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.406 0.197 -1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.049 3.018 -2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.862 -0.642 -2.972 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.689 0.768 -3.835 1.00 0.00 H new ATOM 321 N CYS A 19 4.132 2.232 2.778 1.00 0.00 N ATOM 322 CA CYS A 19 3.105 2.609 3.738 1.00 0.00 C ATOM 323 C CYS A 19 3.454 2.113 5.139 1.00 0.00 C ATOM 324 O CYS A 19 2.714 1.323 5.735 1.00 0.00 O ATOM 325 CB CYS A 19 1.743 2.067 3.301 1.00 0.00 C ATOM 326 SG CYS A 19 1.437 2.187 1.509 1.00 0.00 S ATOM 0 H CYS A 19 3.997 1.316 2.351 1.00 0.00 H new ATOM 0 HA CYS A 19 3.054 3.697 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.665 1.023 3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.960 2.611 3.830 1.00 0.00 H new HETATM 331 N NH2 A 20 4.575 2.579 5.666 1.00 0.00 N TER 334 NH2 A 20