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 14 LYS NZ :NH3+ -133:sc= -0.405 (180deg=-0.495) USER MOD Set 1.2: A 21 HIS : no HD1:sc= -0.195 X(o=-0.68,f=-0.2) USER MOD Set 1.3: A 24 HIS : no HD1:sc= -0.0815 X(o=-0.68,f=-0.41) USER MOD Single : A 7 ASN : amide:sc=-0.00651 X(o=-0.0065,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0567 X(o=-0.057,f=-0.0055) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.187 K(o=-0.19,f=-0.99) USER MOD Single : A 18 HIS : no HD1:sc= -0.806 K(o=-0.81,f=-1.6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.0698 X(o=-0.07,f=-0.25) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -13.839 5.167 -6.436 1.00 0.00 C HETATM 2 O ACE A 1 -14.942 5.558 -6.060 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.612 5.473 -5.641 1.00 0.00 C HETATM 0 H1 ACE A 1 -12.137 4.542 -5.331 1.00 0.00 H new HETATM 0 H2 ACE A 1 -11.917 6.049 -6.252 1.00 0.00 H new HETATM 0 H3 ACE A 1 -12.885 6.052 -4.759 1.00 0.00 H new ATOM 7 N PHE A 2 -13.660 4.452 -7.572 1.00 0.00 N ATOM 8 CA PHE A 2 -14.729 4.125 -8.484 1.00 0.00 C ATOM 9 C PHE A 2 -15.322 2.810 -8.067 1.00 0.00 C ATOM 10 O PHE A 2 -14.703 1.761 -8.243 1.00 0.00 O ATOM 11 CB PHE A 2 -14.258 3.995 -9.955 1.00 0.00 C ATOM 12 CG PHE A 2 -13.725 5.317 -10.440 1.00 0.00 C ATOM 13 CD1 PHE A 2 -14.598 6.400 -10.653 1.00 0.00 C ATOM 14 CD2 PHE A 2 -12.351 5.495 -10.683 1.00 0.00 C ATOM 15 CE1 PHE A 2 -14.107 7.635 -11.095 1.00 0.00 C ATOM 16 CE2 PHE A 2 -11.859 6.729 -11.124 1.00 0.00 C ATOM 17 CZ PHE A 2 -12.737 7.800 -11.329 1.00 0.00 C ATOM 0 H PHE A 2 -12.751 4.092 -7.864 1.00 0.00 H new ATOM 0 HA PHE A 2 -15.452 4.940 -8.440 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.485 3.231 -10.032 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -15.088 3.674 -10.585 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -15.656 6.278 -10.474 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -11.669 4.672 -10.528 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -14.785 8.460 -11.255 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -10.802 6.855 -11.306 1.00 0.00 H new ATOM 0 HZ PHE A 2 -12.357 8.753 -11.667 1.00 0.00 H new ATOM 27 N GLU A 3 -16.550 2.884 -7.492 1.00 0.00 N ATOM 28 CA GLU A 3 -17.383 1.799 -7.019 1.00 0.00 C ATOM 29 C GLU A 3 -16.825 1.272 -5.729 1.00 0.00 C ATOM 30 O GLU A 3 -17.214 1.703 -4.644 1.00 0.00 O ATOM 31 CB GLU A 3 -17.650 0.661 -8.041 1.00 0.00 C ATOM 32 CG GLU A 3 -18.370 1.161 -9.310 1.00 0.00 C ATOM 33 CD GLU A 3 -18.650 0.017 -10.289 1.00 0.00 C ATOM 34 OE1 GLU A 3 -18.283 -1.150 -9.990 1.00 0.00 O ATOM 35 OE2 GLU A 3 -19.242 0.308 -11.364 1.00 0.00 O ATOM 0 H GLU A 3 -17.000 3.787 -7.345 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.373 2.226 -6.859 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.703 0.201 -8.323 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.253 -0.114 -7.567 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.309 1.640 -9.031 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.759 1.919 -9.801 1.00 0.00 H new ATOM 42 N ASP A 4 -15.884 0.322 -5.854 1.00 0.00 N ATOM 43 CA ASP A 4 -15.234 -0.343 -4.756 1.00 0.00 C ATOM 44 C ASP A 4 -13.803 -0.479 -5.184 1.00 0.00 C ATOM 45 O ASP A 4 -13.330 -1.573 -5.487 1.00 0.00 O ATOM 46 CB ASP A 4 -15.807 -1.755 -4.461 1.00 0.00 C ATOM 47 CG ASP A 4 -17.246 -1.641 -3.956 1.00 0.00 C ATOM 48 OD1 ASP A 4 -17.441 -1.065 -2.852 1.00 0.00 O ATOM 49 OD2 ASP A 4 -18.166 -2.128 -4.666 1.00 0.00 O ATOM 0 H ASP A 4 -15.556 -0.003 -6.764 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.376 0.231 -3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.777 -2.364 -5.364 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.190 -2.258 -3.716 1.00 0.00 H new ATOM 54 N LEU A 5 -13.080 0.665 -5.221 1.00 0.00 N ATOM 55 CA LEU A 5 -11.691 0.719 -5.603 1.00 0.00 C ATOM 56 C LEU A 5 -10.923 0.757 -4.304 1.00 0.00 C ATOM 57 O LEU A 5 -11.172 1.674 -3.521 1.00 0.00 O ATOM 58 CB LEU A 5 -11.398 1.987 -6.444 1.00 0.00 C ATOM 59 CG LEU A 5 -10.095 1.988 -7.281 1.00 0.00 C ATOM 60 CD1 LEU A 5 -10.198 3.027 -8.414 1.00 0.00 C ATOM 61 CD2 LEU A 5 -8.816 2.229 -6.457 1.00 0.00 C ATOM 0 H LEU A 5 -13.471 1.576 -4.979 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.410 -0.134 -6.220 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.237 2.145 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.368 2.842 -5.769 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.001 0.983 -7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.278 3.021 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.039 2.778 -9.061 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.350 4.018 -7.986 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.949 2.214 -7.118 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.879 3.198 -5.962 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.713 1.445 -5.707 1.00 0.00 H new ATOM 73 N PRO A 6 -10.021 -0.174 -3.986 1.00 0.00 N ATOM 74 CA PRO A 6 -9.213 -0.119 -2.779 1.00 0.00 C ATOM 75 C PRO A 6 -8.066 0.848 -2.970 1.00 0.00 C ATOM 76 O PRO A 6 -6.961 0.424 -3.297 1.00 0.00 O ATOM 77 CB PRO A 6 -8.719 -1.563 -2.603 1.00 0.00 C ATOM 78 CG PRO A 6 -8.656 -2.132 -4.026 1.00 0.00 C ATOM 79 CD PRO A 6 -9.798 -1.408 -4.742 1.00 0.00 C ATOM 0 HA PRO A 6 -9.758 0.233 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.741 -1.591 -2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -9.399 -2.140 -1.976 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.694 -1.932 -4.498 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.796 -3.213 -4.034 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.536 -1.191 -5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.698 -2.022 -4.763 1.00 0.00 H new ATOM 87 N ASN A 7 -8.313 2.161 -2.748 1.00 0.00 N ATOM 88 CA ASN A 7 -7.322 3.207 -2.865 1.00 0.00 C ATOM 89 C ASN A 7 -6.514 3.251 -1.592 1.00 0.00 C ATOM 90 O ASN A 7 -5.363 3.679 -1.581 1.00 0.00 O ATOM 91 CB ASN A 7 -7.994 4.583 -3.124 1.00 0.00 C ATOM 92 CG ASN A 7 -6.972 5.659 -3.526 1.00 0.00 C ATOM 93 OD1 ASN A 7 -6.751 6.625 -2.786 1.00 0.00 O ATOM 94 ND2 ASN A 7 -6.343 5.470 -4.725 1.00 0.00 N ATOM 0 H ASN A 7 -9.233 2.509 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.671 2.993 -3.712 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.740 4.479 -3.912 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.522 4.903 -2.226 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.651 6.145 -5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.565 4.654 -5.294 1.00 0.00 H new ATOM 101 N PHE A 8 -7.127 2.757 -0.498 1.00 0.00 N ATOM 102 CA PHE A 8 -6.551 2.577 0.814 1.00 0.00 C ATOM 103 C PHE A 8 -5.663 1.352 0.834 1.00 0.00 C ATOM 104 O PHE A 8 -4.751 1.235 1.650 1.00 0.00 O ATOM 105 CB PHE A 8 -7.647 2.409 1.904 1.00 0.00 C ATOM 106 CG PHE A 8 -8.773 1.479 1.497 1.00 0.00 C ATOM 107 CD1 PHE A 8 -8.699 0.099 1.765 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.919 1.981 0.851 1.00 0.00 C ATOM 109 CE1 PHE A 8 -9.735 -0.760 1.379 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.957 1.124 0.467 1.00 0.00 C ATOM 111 CZ PHE A 8 -10.866 -0.247 0.730 1.00 0.00 C ATOM 0 H PHE A 8 -8.102 2.459 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.968 3.472 1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.185 2.029 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.064 3.388 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.834 -0.301 2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.998 3.039 0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.662 -1.818 1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.828 1.521 -0.032 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.666 -0.909 0.433 1.00 0.00 H new ATOM 121 N GLY A 9 -5.929 0.410 -0.091 1.00 0.00 N ATOM 122 CA GLY A 9 -5.128 -0.771 -0.300 1.00 0.00 C ATOM 123 C GLY A 9 -3.915 -0.450 -1.128 1.00 0.00 C ATOM 124 O GLY A 9 -2.885 -1.107 -0.997 1.00 0.00 O ATOM 0 H GLY A 9 -6.730 0.468 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.820 -1.182 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.723 -1.536 -0.799 1.00 0.00 H new ATOM 128 N HIS A 10 -4.016 0.577 -2.006 1.00 0.00 N ATOM 129 CA HIS A 10 -2.966 0.976 -2.916 1.00 0.00 C ATOM 130 C HIS A 10 -1.983 1.885 -2.229 1.00 0.00 C ATOM 131 O HIS A 10 -0.799 1.887 -2.568 1.00 0.00 O ATOM 132 CB HIS A 10 -3.523 1.737 -4.141 1.00 0.00 C ATOM 133 CG HIS A 10 -4.438 0.903 -4.996 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.292 1.431 -5.942 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.591 -0.449 -5.077 1.00 0.00 C ATOM 136 CE1 HIS A 10 -5.917 0.383 -6.534 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.525 -0.777 -6.043 1.00 0.00 N ATOM 0 H HIS A 10 -4.856 1.150 -2.087 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.481 0.057 -3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.063 2.619 -3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.691 2.090 -4.750 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.057 -1.165 -4.471 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.652 0.486 -7.318 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.840 -1.708 -6.315 1.00 0.00 H new ATOM 145 N ILE A 11 -2.458 2.682 -1.240 1.00 0.00 N ATOM 146 CA ILE A 11 -1.671 3.676 -0.542 1.00 0.00 C ATOM 147 C ILE A 11 -0.788 3.013 0.492 1.00 0.00 C ATOM 148 O ILE A 11 0.195 3.595 0.944 1.00 0.00 O ATOM 149 CB ILE A 11 -2.558 4.757 0.078 1.00 0.00 C ATOM 150 CG1 ILE A 11 -1.816 6.103 0.245 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.215 4.278 1.390 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.763 7.235 0.655 1.00 0.00 C ATOM 0 H ILE A 11 -3.423 2.634 -0.913 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.027 4.175 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.368 4.944 -0.628 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.034 5.995 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.324 6.364 -0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.836 5.075 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.833 3.403 1.189 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.440 4.017 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.198 8.161 0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.530 7.363 -0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.236 6.988 1.606 1.00 0.00 H new ATOM 164 N GLN A 12 -1.121 1.751 0.863 1.00 0.00 N ATOM 165 CA GLN A 12 -0.393 0.937 1.806 1.00 0.00 C ATOM 166 C GLN A 12 0.852 0.401 1.147 1.00 0.00 C ATOM 167 O GLN A 12 1.914 0.332 1.765 1.00 0.00 O ATOM 168 CB GLN A 12 -1.261 -0.252 2.282 1.00 0.00 C ATOM 169 CG GLN A 12 -0.613 -1.110 3.384 1.00 0.00 C ATOM 170 CD GLN A 12 -1.548 -2.261 3.773 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.248 -3.431 3.505 1.00 0.00 O ATOM 172 NE2 GLN A 12 -2.699 -1.910 4.423 1.00 0.00 N ATOM 0 H GLN A 12 -1.940 1.275 0.485 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.130 1.552 2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.212 0.132 2.650 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.484 -0.889 1.426 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.340 -1.507 3.033 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.399 -0.494 4.257 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.895 -0.928 4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.361 -2.630 4.713 1.00 0.00 H new ATOM 181 N VAL A 13 0.737 0.033 -0.153 1.00 0.00 N ATOM 182 CA VAL A 13 1.803 -0.523 -0.957 1.00 0.00 C ATOM 183 C VAL A 13 2.801 0.551 -1.295 1.00 0.00 C ATOM 184 O VAL A 13 3.996 0.292 -1.420 1.00 0.00 O ATOM 185 CB VAL A 13 1.276 -1.211 -2.214 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.423 -1.805 -3.061 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.301 -2.327 -1.780 1.00 0.00 C ATOM 0 H VAL A 13 -0.138 0.127 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 13 2.302 -1.295 -0.371 1.00 0.00 H new ATOM 0 HB VAL A 13 0.765 -0.476 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.009 -2.286 -3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.102 -1.008 -3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.969 -2.541 -2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.089 -2.833 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.827 -3.046 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.525 -1.891 -1.218 1.00 0.00 H new ATOM 197 N LYS A 14 2.311 1.802 -1.398 1.00 0.00 N ATOM 198 CA LYS A 14 3.071 2.989 -1.688 1.00 0.00 C ATOM 199 C LYS A 14 4.099 3.319 -0.629 1.00 0.00 C ATOM 200 O LYS A 14 5.124 3.919 -0.938 1.00 0.00 O ATOM 201 CB LYS A 14 2.124 4.200 -1.848 1.00 0.00 C ATOM 202 CG LYS A 14 2.697 5.407 -2.611 1.00 0.00 C ATOM 203 CD LYS A 14 2.861 5.163 -4.124 1.00 0.00 C ATOM 204 CE LYS A 14 4.223 4.627 -4.607 1.00 0.00 C ATOM 205 NZ LYS A 14 5.357 5.428 -4.087 1.00 0.00 N ATOM 0 H LYS A 14 1.319 2.000 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 14 3.606 2.784 -2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.222 3.866 -2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.821 4.533 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.043 6.265 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.667 5.667 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.090 4.459 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.665 6.102 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.337 3.591 -4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.247 4.631 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.015 5.643 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.998 6.316 -3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.855 4.888 -3.351 1.00 0.00 H new ATOM 219 N VAL A 15 3.852 2.907 0.642 1.00 0.00 N ATOM 220 CA VAL A 15 4.745 3.117 1.767 1.00 0.00 C ATOM 221 C VAL A 15 5.971 2.251 1.603 1.00 0.00 C ATOM 222 O VAL A 15 7.092 2.689 1.857 1.00 0.00 O ATOM 223 CB VAL A 15 4.090 2.787 3.108 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.035 3.135 4.280 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.765 3.567 3.227 1.00 0.00 C ATOM 0 H VAL A 15 3.000 2.409 0.899 1.00 0.00 H new ATOM 0 HA VAL A 15 5.007 4.175 1.774 1.00 0.00 H new ATOM 0 HB VAL A 15 3.886 1.717 3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.548 2.892 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.956 2.560 4.188 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.268 4.199 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.292 3.337 4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.966 4.637 3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.099 3.280 2.413 1.00 0.00 H new ATOM 235 N PHE A 16 5.767 0.992 1.147 1.00 0.00 N ATOM 236 CA PHE A 16 6.809 0.002 0.983 1.00 0.00 C ATOM 237 C PHE A 16 7.675 0.353 -0.198 1.00 0.00 C ATOM 238 O PHE A 16 8.886 0.142 -0.169 1.00 0.00 O ATOM 239 CB PHE A 16 6.248 -1.428 0.750 1.00 0.00 C ATOM 240 CG PHE A 16 5.221 -1.820 1.788 1.00 0.00 C ATOM 241 CD1 PHE A 16 5.400 -1.559 3.161 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.044 -2.472 1.377 1.00 0.00 C ATOM 243 CE1 PHE A 16 4.411 -1.907 4.090 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.054 -2.822 2.303 1.00 0.00 C ATOM 245 CZ PHE A 16 3.235 -2.534 3.660 1.00 0.00 C ATOM 0 H PHE A 16 4.844 0.648 0.882 1.00 0.00 H new ATOM 0 HA PHE A 16 7.381 0.005 1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.798 -1.482 -0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.069 -2.145 0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.309 -1.086 3.501 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.902 -2.706 0.332 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.556 -1.692 5.138 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.152 -3.314 1.970 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.469 -2.795 4.375 1.00 0.00 H new ATOM 255 N ASN A 17 7.053 0.931 -1.256 1.00 0.00 N ATOM 256 CA ASN A 17 7.699 1.346 -2.482 1.00 0.00 C ATOM 257 C ASN A 17 8.546 2.570 -2.248 1.00 0.00 C ATOM 258 O ASN A 17 9.554 2.762 -2.922 1.00 0.00 O ATOM 259 CB ASN A 17 6.684 1.715 -3.594 1.00 0.00 C ATOM 260 CG ASN A 17 5.871 0.489 -4.036 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.197 -0.660 -3.721 1.00 0.00 O ATOM 262 ND2 ASN A 17 4.773 0.767 -4.804 1.00 0.00 N ATOM 0 H ASN A 17 6.050 1.119 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 17 8.300 0.494 -2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.009 2.490 -3.231 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.215 2.130 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.182 0.008 -5.143 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.545 1.733 -5.037 1.00 0.00 H new ATOM 269 N HIS A 18 8.157 3.415 -1.261 1.00 0.00 N ATOM 270 CA HIS A 18 8.849 4.630 -0.896 1.00 0.00 C ATOM 271 C HIS A 18 10.121 4.327 -0.138 1.00 0.00 C ATOM 272 O HIS A 18 10.999 5.180 -0.030 1.00 0.00 O ATOM 273 CB HIS A 18 7.965 5.558 -0.033 1.00 0.00 C ATOM 274 CG HIS A 18 8.521 6.946 0.116 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.411 7.933 -0.839 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.246 7.492 1.130 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.060 9.020 -0.354 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.585 8.800 0.836 1.00 0.00 N ATOM 0 H HIS A 18 7.326 3.245 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 18 9.091 5.139 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.972 5.619 -0.479 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.844 5.115 0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.519 6.975 2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.138 9.959 -0.882 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.121 9.450 1.411 1.00 0.00 H new ATOM 286 N GLY A 19 10.253 3.080 0.379 1.00 0.00 N ATOM 287 CA GLY A 19 11.431 2.606 1.068 1.00 0.00 C ATOM 288 C GLY A 19 12.544 2.318 0.099 1.00 0.00 C ATOM 289 O GLY A 19 13.717 2.460 0.441 1.00 0.00 O ATOM 0 H GLY A 19 9.516 2.378 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.758 3.353 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.190 1.703 1.629 1.00 0.00 H new ATOM 293 N GLU A 20 12.193 1.917 -1.149 1.00 0.00 N ATOM 294 CA GLU A 20 13.143 1.694 -2.216 1.00 0.00 C ATOM 295 C GLU A 20 13.474 3.014 -2.865 1.00 0.00 C ATOM 296 O GLU A 20 14.591 3.205 -3.343 1.00 0.00 O ATOM 297 CB GLU A 20 12.638 0.730 -3.322 1.00 0.00 C ATOM 298 CG GLU A 20 12.629 -0.756 -2.911 1.00 0.00 C ATOM 299 CD GLU A 20 11.455 -1.083 -1.992 1.00 0.00 C ATOM 300 OE1 GLU A 20 10.298 -1.062 -2.491 1.00 0.00 O ATOM 301 OE2 GLU A 20 11.696 -1.367 -0.789 1.00 0.00 O ATOM 0 H GLU A 20 11.226 1.743 -1.424 1.00 0.00 H new ATOM 0 HA GLU A 20 14.013 1.228 -1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.628 1.022 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.266 0.847 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.577 -1.380 -3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.564 -0.999 -2.407 1.00 0.00 H new ATOM 308 N HIS A 21 12.507 3.965 -2.876 1.00 0.00 N ATOM 309 CA HIS A 21 12.685 5.282 -3.435 1.00 0.00 C ATOM 310 C HIS A 21 13.504 6.130 -2.497 1.00 0.00 C ATOM 311 O HIS A 21 13.709 5.785 -1.333 1.00 0.00 O ATOM 312 CB HIS A 21 11.348 6.035 -3.663 1.00 0.00 C ATOM 313 CG HIS A 21 10.356 5.320 -4.540 1.00 0.00 C ATOM 314 ND1 HIS A 21 9.031 5.694 -4.638 1.00 0.00 N ATOM 315 CD2 HIS A 21 10.507 4.272 -5.396 1.00 0.00 C ATOM 316 CE1 HIS A 21 8.453 4.856 -5.534 1.00 0.00 C ATOM 317 NE2 HIS A 21 9.307 3.977 -6.020 1.00 0.00 N ATOM 0 H HIS A 21 11.577 3.813 -2.486 1.00 0.00 H new ATOM 0 HA HIS A 21 13.177 5.132 -4.396 1.00 0.00 H new ATOM 0 HB2 HIS A 21 10.885 6.223 -2.694 1.00 0.00 H new ATOM 0 HB3 HIS A 21 11.567 7.007 -4.105 1.00 0.00 H new ATOM 0 HD2 HIS A 21 11.434 3.744 -5.565 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.412 4.903 -5.817 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.124 3.243 -6.704 1.00 0.00 H new ATOM 325 N ILE A 22 13.975 7.292 -3.007 1.00 0.00 N ATOM 326 CA ILE A 22 14.612 8.324 -2.219 1.00 0.00 C ATOM 327 C ILE A 22 13.480 9.190 -1.757 1.00 0.00 C ATOM 328 O ILE A 22 13.233 9.361 -0.565 1.00 0.00 O ATOM 329 CB ILE A 22 15.649 9.125 -3.006 1.00 0.00 C ATOM 330 CG1 ILE A 22 16.737 8.167 -3.560 1.00 0.00 C ATOM 331 CG2 ILE A 22 16.248 10.223 -2.094 1.00 0.00 C ATOM 332 CD1 ILE A 22 17.795 8.857 -4.429 1.00 0.00 C ATOM 0 H ILE A 22 13.912 7.524 -3.998 1.00 0.00 H new ATOM 0 HA ILE A 22 15.181 7.897 -1.393 1.00 0.00 H new ATOM 0 HB ILE A 22 15.182 9.618 -3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.234 7.676 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.254 7.386 -4.147 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.988 10.796 -2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 22 15.454 10.888 -1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.725 9.759 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.518 8.119 -4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.312 9.324 -5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.308 9.619 -3.842 1.00 0.00 H new ATOM 344 N HIS A 23 12.747 9.704 -2.753 1.00 0.00 N ATOM 345 CA HIS A 23 11.493 10.371 -2.594 1.00 0.00 C ATOM 346 C HIS A 23 10.671 9.942 -3.773 1.00 0.00 C ATOM 347 O HIS A 23 11.210 9.615 -4.830 1.00 0.00 O ATOM 348 CB HIS A 23 11.605 11.913 -2.550 1.00 0.00 C ATOM 349 CG HIS A 23 10.294 12.599 -2.255 1.00 0.00 C ATOM 350 ND1 HIS A 23 9.625 12.468 -1.055 1.00 0.00 N ATOM 351 CD2 HIS A 23 9.499 13.384 -3.036 1.00 0.00 C ATOM 352 CE1 HIS A 23 8.473 13.175 -1.169 1.00 0.00 C ATOM 353 NE2 HIS A 23 8.353 13.747 -2.352 1.00 0.00 N ATOM 0 H HIS A 23 13.045 9.652 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 23 11.050 10.101 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.334 12.196 -1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.987 12.270 -3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 23 9.732 13.681 -4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 23 7.738 13.260 -0.382 1.00 0.00 H new ATOM 0 HE2 HIS A 23 7.585 14.328 -2.688 1.00 0.00 H new ATOM 361 N HIS A 24 9.330 9.919 -3.604 1.00 0.00 N ATOM 362 CA HIS A 24 8.413 9.506 -4.638 1.00 0.00 C ATOM 363 C HIS A 24 8.128 10.730 -5.532 1.00 0.00 C ATOM 364 O HIS A 24 7.599 11.741 -5.057 1.00 0.00 O ATOM 365 CB HIS A 24 7.072 9.000 -4.061 1.00 0.00 C ATOM 366 CG HIS A 24 6.107 8.516 -5.112 1.00 0.00 C ATOM 367 ND1 HIS A 24 4.738 8.660 -5.032 1.00 0.00 N ATOM 368 CD2 HIS A 24 6.340 7.819 -6.258 1.00 0.00 C ATOM 369 CE1 HIS A 24 4.218 8.056 -6.130 1.00 0.00 C ATOM 370 NE2 HIS A 24 5.150 7.530 -6.901 1.00 0.00 N ATOM 0 H HIS A 24 8.872 10.192 -2.734 1.00 0.00 H new ATOM 0 HA HIS A 24 8.867 8.686 -5.194 1.00 0.00 H new ATOM 0 HB2 HIS A 24 7.271 8.189 -3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.604 9.804 -3.493 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.318 7.532 -6.615 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.161 8.011 -6.348 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.022 7.023 -7.777 1.00 0.00 H new HETATM 378 N NH2 A 25 8.491 10.618 -6.845 1.00 0.00 N TER 381 NH2 A 25