USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 180 hydrogens (5 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 17 ASN : amide:sc=-0.000553 K(o=-0.32,f=-2.3) USER MOD Set 1.2: A 21 HIS : no HD1:sc= -0.321 K(o=-0.32,f=-1.1) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 12 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.53) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0111 (180deg=-0.166) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 24 HIS : no HD1:sc=-0.000721 X(o=-0.00072,f=-0.24) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.264 0.042 5.230 1.00 0.00 C HETATM 2 O ACE A 1 -1.881 -0.800 6.040 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.458 1.278 4.993 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.159 1.322 3.946 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.057 2.155 5.237 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.569 1.259 5.624 1.00 0.00 H new ATOM 7 N PHE A 2 -3.407 -0.063 4.508 1.00 0.00 N ATOM 8 CA PHE A 2 -4.378 -1.133 4.553 1.00 0.00 C ATOM 9 C PHE A 2 -5.207 -1.059 5.814 1.00 0.00 C ATOM 10 O PHE A 2 -4.691 -1.133 6.927 1.00 0.00 O ATOM 11 CB PHE A 2 -3.801 -2.561 4.303 1.00 0.00 C ATOM 12 CG PHE A 2 -4.867 -3.627 4.164 1.00 0.00 C ATOM 13 CD1 PHE A 2 -5.884 -3.519 3.198 1.00 0.00 C ATOM 14 CD2 PHE A 2 -4.857 -4.750 5.012 1.00 0.00 C ATOM 15 CE1 PHE A 2 -6.874 -4.506 3.088 1.00 0.00 C ATOM 16 CE2 PHE A 2 -5.845 -5.737 4.904 1.00 0.00 C ATOM 17 CZ PHE A 2 -6.856 -5.613 3.943 1.00 0.00 C ATOM 0 H PHE A 2 -3.673 0.659 3.839 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.033 -0.965 3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.194 -2.546 3.398 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.139 -2.826 5.127 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.902 -2.667 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.079 -4.852 5.754 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.650 -4.411 2.343 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.827 -6.593 5.562 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.621 -6.371 3.862 1.00 0.00 H new ATOM 27 N GLU A 3 -6.542 -0.924 5.631 1.00 0.00 N ATOM 28 CA GLU A 3 -7.514 -1.002 6.692 1.00 0.00 C ATOM 29 C GLU A 3 -8.166 -2.345 6.506 1.00 0.00 C ATOM 30 O GLU A 3 -7.492 -3.372 6.567 1.00 0.00 O ATOM 31 CB GLU A 3 -8.558 0.146 6.640 1.00 0.00 C ATOM 32 CG GLU A 3 -7.954 1.554 6.813 1.00 0.00 C ATOM 33 CD GLU A 3 -7.228 1.672 8.152 1.00 0.00 C ATOM 34 OE1 GLU A 3 -7.904 1.541 9.207 1.00 0.00 O ATOM 35 OE2 GLU A 3 -5.987 1.894 8.137 1.00 0.00 O ATOM 0 H GLU A 3 -6.958 -0.755 4.715 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.042 -0.894 7.669 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.083 0.102 5.686 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.301 -0.017 7.421 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.260 1.759 5.998 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.744 2.303 6.755 1.00 0.00 H new ATOM 42 N ASP A 4 -9.494 -2.364 6.259 1.00 0.00 N ATOM 43 CA ASP A 4 -10.243 -3.544 5.899 1.00 0.00 C ATOM 44 C ASP A 4 -10.408 -3.546 4.405 1.00 0.00 C ATOM 45 O ASP A 4 -10.454 -4.599 3.770 1.00 0.00 O ATOM 46 CB ASP A 4 -11.622 -3.654 6.619 1.00 0.00 C ATOM 47 CG ASP A 4 -12.555 -2.457 6.384 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.222 -1.334 6.847 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.620 -2.661 5.742 1.00 0.00 O ATOM 0 H ASP A 4 -10.072 -1.525 6.311 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.685 -4.420 6.231 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.123 -4.562 6.283 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.452 -3.762 7.690 1.00 0.00 H new ATOM 54 N LEU A 5 -10.486 -2.330 3.824 1.00 0.00 N ATOM 55 CA LEU A 5 -10.709 -2.109 2.418 1.00 0.00 C ATOM 56 C LEU A 5 -9.365 -2.052 1.728 1.00 0.00 C ATOM 57 O LEU A 5 -8.418 -1.538 2.326 1.00 0.00 O ATOM 58 CB LEU A 5 -11.431 -0.766 2.135 1.00 0.00 C ATOM 59 CG LEU A 5 -12.812 -0.612 2.816 1.00 0.00 C ATOM 60 CD1 LEU A 5 -13.370 0.807 2.593 1.00 0.00 C ATOM 61 CD2 LEU A 5 -13.829 -1.680 2.363 1.00 0.00 C ATOM 0 H LEU A 5 -10.390 -1.464 4.354 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.336 -2.922 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.788 0.051 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.559 -0.659 1.058 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.655 -0.769 3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.342 0.896 3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.683 1.539 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.481 0.991 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.778 -1.519 2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.981 -1.605 1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.448 -2.672 2.607 1.00 0.00 H new ATOM 73 N PRO A 6 -9.214 -2.538 0.491 1.00 0.00 N ATOM 74 CA PRO A 6 -7.982 -2.435 -0.280 1.00 0.00 C ATOM 75 C PRO A 6 -7.889 -1.093 -0.969 1.00 0.00 C ATOM 76 O PRO A 6 -7.102 -0.955 -1.905 1.00 0.00 O ATOM 77 CB PRO A 6 -8.125 -3.560 -1.315 1.00 0.00 C ATOM 78 CG PRO A 6 -9.628 -3.618 -1.594 1.00 0.00 C ATOM 79 CD PRO A 6 -10.235 -3.309 -0.223 1.00 0.00 C ATOM 0 HA PRO A 6 -7.086 -2.521 0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.559 -3.343 -2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.754 -4.509 -0.927 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.929 -2.887 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.934 -4.597 -1.961 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.159 -2.740 -0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.481 -4.226 0.313 1.00 0.00 H new ATOM 87 N ASN A 7 -8.658 -0.089 -0.494 1.00 0.00 N ATOM 88 CA ASN A 7 -8.679 1.262 -0.998 1.00 0.00 C ATOM 89 C ASN A 7 -7.497 1.982 -0.419 1.00 0.00 C ATOM 90 O ASN A 7 -6.766 2.682 -1.116 1.00 0.00 O ATOM 91 CB ASN A 7 -10.001 1.981 -0.614 1.00 0.00 C ATOM 92 CG ASN A 7 -10.122 3.369 -1.263 1.00 0.00 C ATOM 93 OD1 ASN A 7 -10.112 4.390 -0.565 1.00 0.00 O ATOM 94 ND2 ASN A 7 -10.237 3.389 -2.624 1.00 0.00 N ATOM 0 H ASN A 7 -9.302 -0.225 0.285 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.625 1.255 -2.087 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.848 1.366 -0.918 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.054 2.084 0.470 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.320 4.279 -3.116 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.239 2.514 -3.149 1.00 0.00 H new ATOM 101 N PHE A 8 -7.290 1.762 0.892 1.00 0.00 N ATOM 102 CA PHE A 8 -6.171 2.264 1.651 1.00 0.00 C ATOM 103 C PHE A 8 -5.030 1.276 1.542 1.00 0.00 C ATOM 104 O PHE A 8 -3.896 1.583 1.903 1.00 0.00 O ATOM 105 CB PHE A 8 -6.551 2.491 3.140 1.00 0.00 C ATOM 106 CG PHE A 8 -5.572 3.398 3.847 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.334 4.703 3.378 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.890 2.961 4.996 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.425 5.543 4.031 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.982 3.799 5.653 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.745 5.090 5.167 1.00 0.00 C ATOM 0 H PHE A 8 -7.932 1.206 1.457 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.870 3.229 1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.550 2.923 3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.590 1.530 3.654 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.859 5.060 2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.069 1.966 5.376 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.248 6.541 3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.465 3.450 6.534 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.039 5.735 5.668 1.00 0.00 H new ATOM 121 N GLY A 9 -5.312 0.068 0.991 1.00 0.00 N ATOM 122 CA GLY A 9 -4.333 -0.952 0.708 1.00 0.00 C ATOM 123 C GLY A 9 -3.645 -0.704 -0.604 1.00 0.00 C ATOM 124 O GLY A 9 -2.739 -1.446 -0.974 1.00 0.00 O ATOM 0 H GLY A 9 -6.260 -0.207 0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.594 -0.980 1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.818 -1.928 0.687 1.00 0.00 H new ATOM 128 N HIS A 10 -4.052 0.366 -1.329 1.00 0.00 N ATOM 129 CA HIS A 10 -3.383 0.855 -2.509 1.00 0.00 C ATOM 130 C HIS A 10 -2.310 1.805 -2.052 1.00 0.00 C ATOM 131 O HIS A 10 -1.206 1.797 -2.589 1.00 0.00 O ATOM 132 CB HIS A 10 -4.350 1.596 -3.465 1.00 0.00 C ATOM 133 CG HIS A 10 -3.689 2.160 -4.697 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.181 3.440 -4.791 1.00 0.00 N ATOM 135 CD2 HIS A 10 -3.412 1.565 -5.889 1.00 0.00 C ATOM 136 CE1 HIS A 10 -2.630 3.552 -6.026 1.00 0.00 C ATOM 137 NE2 HIS A 10 -2.744 2.440 -6.727 1.00 0.00 N ATOM 0 H HIS A 10 -4.878 0.911 -1.084 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.972 0.010 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.138 0.908 -3.772 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.830 2.408 -2.920 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.677 0.550 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.153 4.449 -6.393 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.413 2.264 -7.676 1.00 0.00 H new ATOM 145 N ILE A 11 -2.621 2.625 -1.016 1.00 0.00 N ATOM 146 CA ILE A 11 -1.747 3.615 -0.415 1.00 0.00 C ATOM 147 C ILE A 11 -0.629 2.901 0.319 1.00 0.00 C ATOM 148 O ILE A 11 0.479 3.422 0.425 1.00 0.00 O ATOM 149 CB ILE A 11 -2.526 4.584 0.491 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.254 5.681 -0.337 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.619 5.279 1.537 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.420 5.216 -1.215 1.00 0.00 C ATOM 0 H ILE A 11 -3.537 2.597 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.307 4.235 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.258 3.969 1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.628 6.437 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.519 6.169 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.219 5.952 2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.154 4.526 2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.844 5.849 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.844 6.072 -1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.061 4.486 -1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.187 4.759 -0.590 1.00 0.00 H new ATOM 164 N GLN A 12 -0.886 1.651 0.783 1.00 0.00 N ATOM 165 CA GLN A 12 0.070 0.768 1.414 1.00 0.00 C ATOM 166 C GLN A 12 1.244 0.492 0.506 1.00 0.00 C ATOM 167 O GLN A 12 2.386 0.491 0.956 1.00 0.00 O ATOM 168 CB GLN A 12 -0.613 -0.570 1.800 1.00 0.00 C ATOM 169 CG GLN A 12 0.164 -1.502 2.758 1.00 0.00 C ATOM 170 CD GLN A 12 1.304 -2.273 2.073 1.00 0.00 C ATOM 171 OE1 GLN A 12 2.463 -2.181 2.492 1.00 0.00 O ATOM 172 NE2 GLN A 12 0.952 -3.055 1.008 1.00 0.00 N ATOM 0 H GLN A 12 -1.814 1.233 0.714 1.00 0.00 H new ATOM 0 HA GLN A 12 0.439 1.263 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.575 -0.340 2.257 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.820 -1.122 0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.576 -0.909 3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.531 -2.215 3.202 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.021 -3.094 0.704 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.662 -3.599 0.518 1.00 0.00 H new ATOM 181 N VAL A 13 0.973 0.280 -0.807 1.00 0.00 N ATOM 182 CA VAL A 13 1.943 -0.094 -1.815 1.00 0.00 C ATOM 183 C VAL A 13 2.881 1.045 -2.130 1.00 0.00 C ATOM 184 O VAL A 13 4.044 0.830 -2.463 1.00 0.00 O ATOM 185 CB VAL A 13 1.266 -0.601 -3.089 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.300 -1.065 -4.139 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.321 -1.763 -2.711 1.00 0.00 C ATOM 0 H VAL A 13 0.031 0.374 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 13 2.532 -0.912 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 13 0.700 0.215 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.781 -1.418 -5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.949 -0.230 -4.404 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.901 -1.874 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.171 -2.138 -3.608 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.897 -2.566 -2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.431 -1.406 -2.007 1.00 0.00 H new ATOM 197 N LYS A 14 2.400 2.297 -1.987 1.00 0.00 N ATOM 198 CA LYS A 14 3.174 3.496 -2.247 1.00 0.00 C ATOM 199 C LYS A 14 4.211 3.680 -1.165 1.00 0.00 C ATOM 200 O LYS A 14 5.338 4.075 -1.456 1.00 0.00 O ATOM 201 CB LYS A 14 2.325 4.793 -2.323 1.00 0.00 C ATOM 202 CG LYS A 14 1.679 5.105 -3.692 1.00 0.00 C ATOM 203 CD LYS A 14 0.485 4.225 -4.103 1.00 0.00 C ATOM 204 CE LYS A 14 0.824 3.015 -4.991 1.00 0.00 C ATOM 205 NZ LYS A 14 1.328 3.440 -6.317 1.00 0.00 N ATOM 0 H LYS A 14 1.446 2.490 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 14 3.629 3.345 -3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.533 4.729 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.959 5.635 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.351 6.144 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.448 5.018 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.005 3.863 -3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.238 4.848 -4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.574 2.398 -4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.064 2.396 -5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.306 2.632 -6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.727 4.203 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.305 3.783 -6.223 1.00 0.00 H new ATOM 219 N VAL A 15 3.848 3.375 0.104 1.00 0.00 N ATOM 220 CA VAL A 15 4.703 3.497 1.267 1.00 0.00 C ATOM 221 C VAL A 15 5.717 2.371 1.273 1.00 0.00 C ATOM 222 O VAL A 15 6.845 2.544 1.735 1.00 0.00 O ATOM 223 CB VAL A 15 3.881 3.491 2.556 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.778 3.542 3.813 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.929 4.708 2.530 1.00 0.00 C ATOM 0 H VAL A 15 2.917 3.027 0.334 1.00 0.00 H new ATOM 0 HA VAL A 15 5.229 4.450 1.216 1.00 0.00 H new ATOM 0 HB VAL A 15 3.315 2.561 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.153 3.536 4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.437 2.674 3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.377 4.452 3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.332 4.723 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.513 5.626 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.269 4.635 1.666 1.00 0.00 H new ATOM 235 N PHE A 16 5.336 1.195 0.721 1.00 0.00 N ATOM 236 CA PHE A 16 6.134 -0.009 0.656 1.00 0.00 C ATOM 237 C PHE A 16 7.302 0.192 -0.285 1.00 0.00 C ATOM 238 O PHE A 16 8.426 -0.209 0.012 1.00 0.00 O ATOM 239 CB PHE A 16 5.250 -1.190 0.158 1.00 0.00 C ATOM 240 CG PHE A 16 5.842 -2.560 0.373 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.244 -2.982 1.653 1.00 0.00 C ATOM 242 CD2 PHE A 16 5.915 -3.472 -0.695 1.00 0.00 C ATOM 243 CE1 PHE A 16 6.717 -4.284 1.859 1.00 0.00 C ATOM 244 CE2 PHE A 16 6.387 -4.776 -0.492 1.00 0.00 C ATOM 245 CZ PHE A 16 6.789 -5.182 0.785 1.00 0.00 C ATOM 0 H PHE A 16 4.417 1.075 0.294 1.00 0.00 H new ATOM 0 HA PHE A 16 6.519 -0.238 1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.286 -1.143 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.057 -1.057 -0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.187 -2.296 2.485 1.00 0.00 H new ATOM 0 HD2 PHE A 16 5.604 -3.164 -1.682 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.026 -4.596 2.846 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.440 -5.467 -1.321 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.154 -6.186 0.943 1.00 0.00 H new ATOM 255 N ASN A 17 7.041 0.853 -1.438 1.00 0.00 N ATOM 256 CA ASN A 17 8.004 1.106 -2.486 1.00 0.00 C ATOM 257 C ASN A 17 8.912 2.248 -2.102 1.00 0.00 C ATOM 258 O ASN A 17 10.080 2.269 -2.486 1.00 0.00 O ATOM 259 CB ASN A 17 7.327 1.494 -3.827 1.00 0.00 C ATOM 260 CG ASN A 17 6.480 0.338 -4.384 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.529 -0.801 -3.907 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.674 0.664 -5.441 1.00 0.00 N ATOM 0 H ASN A 17 6.117 1.229 -1.651 1.00 0.00 H new ATOM 0 HA ASN A 17 8.562 0.179 -2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.696 2.370 -3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.090 1.771 -4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.081 -0.047 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.667 1.618 -5.801 1.00 0.00 H new ATOM 269 N HIS A 18 8.382 3.224 -1.322 1.00 0.00 N ATOM 270 CA HIS A 18 9.087 4.409 -0.886 1.00 0.00 C ATOM 271 C HIS A 18 10.114 4.056 0.158 1.00 0.00 C ATOM 272 O HIS A 18 11.199 4.637 0.190 1.00 0.00 O ATOM 273 CB HIS A 18 8.110 5.464 -0.303 1.00 0.00 C ATOM 274 CG HIS A 18 8.740 6.779 0.080 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.319 7.046 1.304 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.879 7.919 -0.650 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.774 8.323 1.251 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.531 8.894 0.085 1.00 0.00 N ATOM 0 H HIS A 18 7.422 3.186 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 18 9.582 4.834 -1.759 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.326 5.655 -1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.627 5.041 0.577 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.529 8.046 -1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.278 8.817 2.069 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.770 9.841 -0.208 1.00 0.00 H new ATOM 286 N GLY A 19 9.792 3.064 1.024 1.00 0.00 N ATOM 287 CA GLY A 19 10.662 2.596 2.076 1.00 0.00 C ATOM 288 C GLY A 19 11.767 1.730 1.540 1.00 0.00 C ATOM 289 O GLY A 19 12.774 1.532 2.218 1.00 0.00 O ATOM 0 H GLY A 19 8.899 2.572 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.091 3.450 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.080 2.033 2.806 1.00 0.00 H new ATOM 293 N GLU A 20 11.584 1.203 0.301 1.00 0.00 N ATOM 294 CA GLU A 20 12.529 0.411 -0.446 1.00 0.00 C ATOM 295 C GLU A 20 12.546 -0.977 0.123 1.00 0.00 C ATOM 296 O GLU A 20 13.433 -1.355 0.888 1.00 0.00 O ATOM 297 CB GLU A 20 13.949 1.013 -0.619 1.00 0.00 C ATOM 298 CG GLU A 20 14.859 0.256 -1.610 1.00 0.00 C ATOM 299 CD GLU A 20 14.230 0.224 -3.002 1.00 0.00 C ATOM 300 OE1 GLU A 20 14.042 1.320 -3.595 1.00 0.00 O ATOM 301 OE2 GLU A 20 13.928 -0.899 -3.491 1.00 0.00 O ATOM 0 H GLU A 20 10.713 1.342 -0.211 1.00 0.00 H new ATOM 0 HA GLU A 20 12.174 0.395 -1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.852 2.046 -0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 20 14.438 1.038 0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 20 15.835 0.739 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 20 15.024 -0.762 -1.256 1.00 0.00 H new ATOM 308 N HIS A 21 11.511 -1.759 -0.246 1.00 0.00 N ATOM 309 CA HIS A 21 11.309 -3.106 0.211 1.00 0.00 C ATOM 310 C HIS A 21 12.193 -4.063 -0.540 1.00 0.00 C ATOM 311 O HIS A 21 12.683 -3.760 -1.628 1.00 0.00 O ATOM 312 CB HIS A 21 9.840 -3.548 0.064 1.00 0.00 C ATOM 313 CG HIS A 21 9.378 -3.612 -1.364 1.00 0.00 C ATOM 314 ND1 HIS A 21 8.863 -2.569 -2.101 1.00 0.00 N ATOM 315 CD2 HIS A 21 9.458 -4.664 -2.215 1.00 0.00 C ATOM 316 CE1 HIS A 21 8.649 -3.047 -3.353 1.00 0.00 C ATOM 317 NE2 HIS A 21 8.996 -4.315 -3.470 1.00 0.00 N ATOM 0 H HIS A 21 10.785 -1.441 -0.888 1.00 0.00 H new ATOM 0 HA HIS A 21 11.570 -3.123 1.269 1.00 0.00 H new ATOM 0 HB2 HIS A 21 9.715 -4.529 0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.203 -2.855 0.614 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.832 -5.642 -1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 21 8.241 -2.457 -4.161 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.937 -4.905 -4.300 1.00 0.00 H new ATOM 325 N ILE A 22 12.400 -5.259 0.056 1.00 0.00 N ATOM 326 CA ILE A 22 13.136 -6.349 -0.535 1.00 0.00 C ATOM 327 C ILE A 22 12.081 -7.299 -1.012 1.00 0.00 C ATOM 328 O ILE A 22 11.891 -7.485 -2.214 1.00 0.00 O ATOM 329 CB ILE A 22 14.113 -7.016 0.434 1.00 0.00 C ATOM 330 CG1 ILE A 22 15.123 -5.962 0.962 1.00 0.00 C ATOM 331 CG2 ILE A 22 14.821 -8.193 -0.280 1.00 0.00 C ATOM 332 CD1 ILE A 22 16.110 -6.507 2.000 1.00 0.00 C ATOM 0 H ILE A 22 12.041 -5.477 0.986 1.00 0.00 H new ATOM 0 HA ILE A 22 13.778 -5.998 -1.343 1.00 0.00 H new ATOM 0 HB ILE A 22 13.579 -7.420 1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.684 -5.558 0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.570 -5.133 1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.518 -8.670 0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 22 14.078 -8.921 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.366 -7.818 -1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.781 -5.709 2.318 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.560 -6.884 2.862 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.692 -7.316 1.559 1.00 0.00 H new ATOM 344 N HIS A 23 11.372 -7.887 -0.027 1.00 0.00 N ATOM 345 CA HIS A 23 10.268 -8.811 -0.151 1.00 0.00 C ATOM 346 C HIS A 23 10.743 -10.179 -0.573 1.00 0.00 C ATOM 347 O HIS A 23 11.512 -10.330 -1.521 1.00 0.00 O ATOM 348 CB HIS A 23 9.088 -8.311 -1.026 1.00 0.00 C ATOM 349 CG HIS A 23 7.861 -9.184 -0.978 1.00 0.00 C ATOM 350 ND1 HIS A 23 7.609 -10.218 -1.853 1.00 0.00 N ATOM 351 CD2 HIS A 23 6.815 -9.174 -0.106 1.00 0.00 C ATOM 352 CE1 HIS A 23 6.433 -10.778 -1.471 1.00 0.00 C ATOM 353 NE2 HIS A 23 5.915 -10.178 -0.416 1.00 0.00 N ATOM 0 H HIS A 23 11.590 -7.700 0.952 1.00 0.00 H new ATOM 0 HA HIS A 23 9.847 -8.883 0.852 1.00 0.00 H new ATOM 0 HB2 HIS A 23 8.816 -7.305 -0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 23 9.425 -8.236 -2.060 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.704 -8.479 0.713 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.974 -11.617 -1.972 1.00 0.00 H new ATOM 0 HE2 HIS A 23 5.044 -10.404 0.064 1.00 0.00 H new ATOM 361 N HIS A 24 10.279 -11.222 0.156 1.00 0.00 N ATOM 362 CA HIS A 24 10.636 -12.593 -0.106 1.00 0.00 C ATOM 363 C HIS A 24 9.606 -13.147 -1.110 1.00 0.00 C ATOM 364 O HIS A 24 8.414 -13.245 -0.796 1.00 0.00 O ATOM 365 CB HIS A 24 10.612 -13.452 1.182 1.00 0.00 C ATOM 366 CG HIS A 24 11.109 -14.863 0.994 1.00 0.00 C ATOM 367 ND1 HIS A 24 10.371 -15.891 0.444 1.00 0.00 N ATOM 368 CD2 HIS A 24 12.326 -15.399 1.286 1.00 0.00 C ATOM 369 CE1 HIS A 24 11.172 -16.986 0.433 1.00 0.00 C ATOM 370 NE2 HIS A 24 12.367 -16.736 0.934 1.00 0.00 N ATOM 0 H HIS A 24 9.642 -11.110 0.945 1.00 0.00 H new ATOM 0 HA HIS A 24 11.651 -12.634 -0.501 1.00 0.00 H new ATOM 0 HB2 HIS A 24 11.220 -12.963 1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.591 -13.486 1.563 1.00 0.00 H new ATOM 0 HD2 HIS A 24 13.146 -14.855 1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.867 -17.951 0.057 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.147 -17.385 1.038 1.00 0.00 H new HETATM 378 N NH2 A 25 10.091 -13.511 -2.335 1.00 0.00 N TER 381 NH2 A 25