USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 16 TYR OH : rot -175:sc= -0.976 USER MOD Set 1.2: A 17 GLN : amide:sc= -4.68! C(o=-5.7!,f=-7.6!) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.64 K(o=-1.6,f=-5.3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.283 K(o=-0.28,f=-2.7!) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 19 HIS : no HD1:sc= -0.0853 X(o=-0.085,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.624 6.874 -17.115 1.00 0.00 N ATOM 2 CA PHE A 1 3.113 7.481 -15.890 1.00 0.00 C ATOM 3 C PHE A 1 2.372 6.929 -14.670 1.00 0.00 C ATOM 4 O PHE A 1 1.153 6.766 -14.702 1.00 0.00 O ATOM 5 CB PHE A 1 2.847 8.984 -15.996 1.00 0.00 C ATOM 6 CG PHE A 1 4.114 9.841 -16.004 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.940 9.844 -14.923 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.414 10.602 -17.091 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.116 10.640 -14.930 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.590 11.397 -17.098 1.00 0.00 C ATOM 11 CZ PHE A 1 6.416 11.400 -16.017 1.00 0.00 C ATOM 0 H1 PHE A 1 3.142 7.265 -17.927 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.769 5.845 -17.075 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.610 7.076 -17.222 1.00 0.00 H new ATOM 0 HA PHE A 1 4.174 7.264 -15.766 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.283 9.179 -16.908 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.218 9.291 -15.160 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.701 9.241 -14.059 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.757 10.601 -17.949 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.772 10.642 -14.072 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.829 12.000 -17.962 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.310 12.006 -16.022 1.00 0.00 H new ATOM 21 N ASN A 2 3.139 6.656 -13.624 1.00 0.00 N ATOM 22 CA ASN A 2 2.569 6.126 -12.397 1.00 0.00 C ATOM 23 C ASN A 2 3.688 5.901 -11.378 1.00 0.00 C ATOM 24 O ASN A 2 3.572 6.313 -10.224 1.00 0.00 O ATOM 25 CB ASN A 2 1.879 4.783 -12.645 1.00 0.00 C ATOM 26 CG ASN A 2 2.730 3.888 -13.549 1.00 0.00 C ATOM 27 OD1 ASN A 2 2.877 4.123 -14.737 1.00 0.00 O ATOM 28 ND2 ASN A 2 3.280 2.852 -12.922 1.00 0.00 N ATOM 0 H ASN A 2 4.150 6.792 -13.601 1.00 0.00 H new ATOM 0 HA ASN A 2 1.837 6.844 -12.027 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.700 4.281 -11.694 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.905 4.950 -13.105 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.866 2.196 -13.438 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.116 2.714 -11.925 1.00 0.00 H new ATOM 35 N ALA A 3 4.744 5.249 -11.839 1.00 0.00 N ATOM 36 CA ALA A 3 5.882 4.964 -10.981 1.00 0.00 C ATOM 37 C ALA A 3 5.422 4.113 -9.797 1.00 0.00 C ATOM 38 O ALA A 3 4.253 4.153 -9.415 1.00 0.00 O ATOM 39 CB ALA A 3 6.528 6.278 -10.538 1.00 0.00 C ATOM 0 H ALA A 3 4.836 4.909 -12.796 1.00 0.00 H new ATOM 0 HA ALA A 3 6.638 4.395 -11.522 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.382 6.065 -9.894 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.864 6.832 -11.415 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.800 6.875 -9.989 1.00 0.00 H new ATOM 45 N PRO A 4 6.390 3.342 -9.232 1.00 0.00 N ATOM 46 CA PRO A 4 6.096 2.481 -8.099 1.00 0.00 C ATOM 47 C PRO A 4 5.949 3.299 -6.814 1.00 0.00 C ATOM 48 O PRO A 4 6.827 3.270 -5.953 1.00 0.00 O ATOM 49 CB PRO A 4 7.248 1.492 -8.046 1.00 0.00 C ATOM 50 CG PRO A 4 8.373 2.119 -8.855 1.00 0.00 C ATOM 51 CD PRO A 4 7.784 3.268 -9.657 1.00 0.00 C ATOM 0 HA PRO A 4 5.146 1.958 -8.203 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.560 1.311 -7.018 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.956 0.529 -8.465 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.163 2.479 -8.196 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.823 1.381 -9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.309 4.202 -9.455 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.862 3.084 -10.728 1.00 0.00 H new ATOM 59 N PHE A 5 4.833 4.007 -6.725 1.00 0.00 N ATOM 60 CA PHE A 5 4.560 4.830 -5.558 1.00 0.00 C ATOM 61 C PHE A 5 3.087 4.741 -5.157 1.00 0.00 C ATOM 62 O PHE A 5 2.317 4.001 -5.768 1.00 0.00 O ATOM 63 CB PHE A 5 4.884 6.275 -5.946 1.00 0.00 C ATOM 64 CG PHE A 5 6.105 6.853 -5.227 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.356 6.564 -5.673 1.00 0.00 C ATOM 66 CD2 PHE A 5 5.937 7.657 -4.143 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.489 7.101 -5.006 1.00 0.00 C ATOM 68 CE2 PHE A 5 7.070 8.193 -3.477 1.00 0.00 C ATOM 69 CZ PHE A 5 8.322 7.905 -3.922 1.00 0.00 C ATOM 0 H PHE A 5 4.107 4.028 -7.441 1.00 0.00 H new ATOM 0 HA PHE A 5 5.160 4.490 -4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.052 6.323 -7.022 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.018 6.901 -5.731 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.488 5.926 -6.534 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.943 7.887 -3.789 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.483 6.871 -5.360 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.937 8.831 -2.615 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.183 8.314 -3.415 1.00 0.00 H new ATOM 79 N ASP A 6 2.740 5.504 -4.132 1.00 0.00 N ATOM 80 CA ASP A 6 1.371 5.521 -3.641 1.00 0.00 C ATOM 81 C ASP A 6 1.366 5.953 -2.173 1.00 0.00 C ATOM 82 O ASP A 6 0.365 6.464 -1.676 1.00 0.00 O ATOM 83 CB ASP A 6 0.740 4.130 -3.726 1.00 0.00 C ATOM 84 CG ASP A 6 -0.414 3.883 -2.751 1.00 0.00 C ATOM 85 OD1 ASP A 6 -1.198 4.793 -2.447 1.00 0.00 O ATOM 86 OD2 ASP A 6 -0.490 2.680 -2.291 1.00 0.00 O ATOM 0 H ASP A 6 3.382 6.115 -3.627 1.00 0.00 H new ATOM 0 HA ASP A 6 0.800 6.216 -4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.377 3.973 -4.742 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.514 3.384 -3.545 1.00 0.00 H new ATOM 92 N VAL A 7 2.498 5.732 -1.520 1.00 0.00 N ATOM 93 CA VAL A 7 2.637 6.092 -0.120 1.00 0.00 C ATOM 94 C VAL A 7 2.886 7.598 -0.007 1.00 0.00 C ATOM 95 O VAL A 7 3.037 8.125 1.094 1.00 0.00 O ATOM 96 CB VAL A 7 3.739 5.254 0.531 1.00 0.00 C ATOM 97 CG1 VAL A 7 3.566 5.205 2.050 1.00 0.00 C ATOM 98 CG2 VAL A 7 3.777 3.844 -0.064 1.00 0.00 C ATOM 0 H VAL A 7 3.327 5.308 -1.936 1.00 0.00 H new ATOM 0 HA VAL A 7 1.718 5.872 0.423 1.00 0.00 H new ATOM 0 HB VAL A 7 4.695 5.733 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.362 4.603 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.612 6.216 2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.601 4.761 2.292 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.569 3.268 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.819 3.353 0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.971 3.906 -1.135 1.00 0.00 H new ATOM 108 N GLY A 8 2.920 8.248 -1.161 1.00 0.00 N ATOM 109 CA GLY A 8 3.149 9.682 -1.206 1.00 0.00 C ATOM 110 C GLY A 8 1.937 10.412 -1.788 1.00 0.00 C ATOM 111 O GLY A 8 1.927 11.639 -1.869 1.00 0.00 O ATOM 0 H GLY A 8 2.793 7.808 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.354 10.053 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.031 9.894 -1.810 1.00 0.00 H new ATOM 115 N ILE A 9 0.943 9.626 -2.176 1.00 0.00 N ATOM 116 CA ILE A 9 -0.272 10.182 -2.748 1.00 0.00 C ATOM 117 C ILE A 9 -1.358 10.237 -1.672 1.00 0.00 C ATOM 118 O ILE A 9 -2.421 9.639 -1.829 1.00 0.00 O ATOM 119 CB ILE A 9 -0.682 9.402 -3.998 1.00 0.00 C ATOM 120 CG1 ILE A 9 0.309 9.635 -5.141 1.00 0.00 C ATOM 121 CG2 ILE A 9 -2.118 9.736 -4.407 1.00 0.00 C ATOM 122 CD1 ILE A 9 1.580 8.805 -4.943 1.00 0.00 C ATOM 0 H ILE A 9 0.954 8.609 -2.105 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.102 11.206 -3.082 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.654 8.339 -3.760 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.157 9.372 -6.091 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.566 10.693 -5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.384 9.168 -5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.797 9.476 -3.595 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.197 10.802 -4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.267 8.989 -5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.057 9.088 -4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.322 7.746 -4.915 1.00 0.00 H new ATOM 134 N LYS A 10 -1.053 10.959 -0.604 1.00 0.00 N ATOM 135 CA LYS A 10 -1.990 11.099 0.497 1.00 0.00 C ATOM 136 C LYS A 10 -3.390 11.363 -0.061 1.00 0.00 C ATOM 137 O LYS A 10 -3.557 12.175 -0.968 1.00 0.00 O ATOM 138 CB LYS A 10 -1.507 12.169 1.478 1.00 0.00 C ATOM 139 CG LYS A 10 -1.599 13.564 0.857 1.00 0.00 C ATOM 140 CD LYS A 10 -0.883 14.599 1.727 1.00 0.00 C ATOM 141 CE LYS A 10 -1.589 15.955 1.660 1.00 0.00 C ATOM 142 NZ LYS A 10 -2.712 16.002 2.622 1.00 0.00 N ATOM 0 H LYS A 10 -0.170 11.453 -0.478 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.045 10.174 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.107 12.131 2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.477 11.963 1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.157 13.553 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.645 13.845 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.852 14.252 2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.150 14.706 1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.879 16.752 1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.960 16.129 0.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.180 16.929 2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.397 15.253 2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.350 15.857 3.586 1.00 0.00 H new ATOM 155 N LEU A 11 -4.360 10.661 0.506 1.00 0.00 N ATOM 156 CA LEU A 11 -5.740 10.809 0.077 1.00 0.00 C ATOM 157 C LEU A 11 -5.886 10.275 -1.350 1.00 0.00 C ATOM 158 O LEU A 11 -5.663 11.003 -2.315 1.00 0.00 O ATOM 159 CB LEU A 11 -6.199 12.259 0.239 1.00 0.00 C ATOM 160 CG LEU A 11 -6.933 12.588 1.541 1.00 0.00 C ATOM 161 CD1 LEU A 11 -6.163 13.629 2.356 1.00 0.00 C ATOM 162 CD2 LEU A 11 -8.372 13.027 1.264 1.00 0.00 C ATOM 0 H LEU A 11 -4.217 9.988 1.259 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.401 10.216 0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.325 12.906 0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.853 12.508 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.984 11.681 2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.706 13.845 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.174 13.241 2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.059 14.544 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.871 13.255 2.206 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.366 13.915 0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.906 12.224 0.756 1.00 0.00 H new ATOM 174 N SER A 12 -6.261 9.007 -1.437 1.00 0.00 N ATOM 175 CA SER A 12 -6.439 8.366 -2.729 1.00 0.00 C ATOM 176 C SER A 12 -6.802 6.892 -2.537 1.00 0.00 C ATOM 177 O SER A 12 -7.579 6.335 -3.309 1.00 0.00 O ATOM 178 CB SER A 12 -5.180 8.496 -3.587 1.00 0.00 C ATOM 179 OG SER A 12 -5.279 7.750 -4.797 1.00 0.00 O ATOM 0 H SER A 12 -6.446 8.406 -0.634 1.00 0.00 H new ATOM 0 HA SER A 12 -7.254 8.869 -3.250 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.008 9.546 -3.822 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.316 8.151 -3.018 1.00 0.00 H new ATOM 0 HG SER A 12 -4.456 7.860 -5.318 1.00 0.00 H new ATOM 185 N GLY A 13 -6.219 6.303 -1.503 1.00 0.00 N ATOM 186 CA GLY A 13 -6.470 4.904 -1.200 1.00 0.00 C ATOM 187 C GLY A 13 -6.719 4.103 -2.478 1.00 0.00 C ATOM 188 O GLY A 13 -7.857 3.986 -2.931 1.00 0.00 O ATOM 0 H GLY A 13 -5.574 6.769 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.618 4.486 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.333 4.820 -0.540 1.00 0.00 H new ATOM 192 N ALA A 14 -5.636 3.569 -3.024 1.00 0.00 N ATOM 193 CA ALA A 14 -5.722 2.781 -4.241 1.00 0.00 C ATOM 194 C ALA A 14 -5.471 1.309 -3.910 1.00 0.00 C ATOM 195 O ALA A 14 -6.146 0.738 -3.054 1.00 0.00 O ATOM 196 CB ALA A 14 -4.730 3.323 -5.273 1.00 0.00 C ATOM 0 H ALA A 14 -4.694 3.667 -2.645 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.719 2.856 -4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.795 2.731 -6.186 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.969 4.363 -5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.718 3.262 -4.872 1.00 0.00 H new ATOM 202 N GLN A 15 -4.500 0.736 -4.604 1.00 0.00 N ATOM 203 CA GLN A 15 -4.152 -0.659 -4.395 1.00 0.00 C ATOM 204 C GLN A 15 -3.028 -1.075 -5.346 1.00 0.00 C ATOM 205 O GLN A 15 -2.724 -0.364 -6.302 1.00 0.00 O ATOM 206 CB GLN A 15 -5.376 -1.561 -4.565 1.00 0.00 C ATOM 207 CG GLN A 15 -5.788 -2.185 -3.229 1.00 0.00 C ATOM 208 CD GLN A 15 -6.307 -3.611 -3.427 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.169 -4.208 -4.481 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.910 -4.119 -2.356 1.00 0.00 N ATOM 0 H GLN A 15 -3.942 1.213 -5.313 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.796 -0.774 -3.371 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.205 -0.982 -4.971 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.155 -2.349 -5.285 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.935 -2.195 -2.550 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.560 -1.575 -2.761 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.991 -3.563 -1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.292 -5.064 -2.386 1.00 0.00 H new ATOM 219 N TYR A 16 -2.441 -2.226 -5.050 1.00 0.00 N ATOM 220 CA TYR A 16 -1.357 -2.745 -5.867 1.00 0.00 C ATOM 221 C TYR A 16 -0.053 -1.994 -5.588 1.00 0.00 C ATOM 222 O TYR A 16 1.027 -2.476 -5.924 1.00 0.00 O ATOM 223 CB TYR A 16 -1.771 -2.503 -7.320 1.00 0.00 C ATOM 224 CG TYR A 16 -0.823 -1.584 -8.092 1.00 0.00 C ATOM 225 CD1 TYR A 16 0.471 -1.986 -8.347 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.264 -0.353 -8.533 1.00 0.00 C ATOM 227 CE1 TYR A 16 1.364 -1.121 -9.074 1.00 0.00 C ATOM 228 CE2 TYR A 16 -0.372 0.512 -9.260 1.00 0.00 C ATOM 229 CZ TYR A 16 0.898 0.086 -9.495 1.00 0.00 C ATOM 230 OH TYR A 16 1.742 0.903 -10.182 1.00 0.00 O ATOM 0 H TYR A 16 -2.696 -2.813 -4.256 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.185 -3.800 -5.652 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.830 -3.462 -7.835 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.772 -2.071 -7.335 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.815 -2.950 -8.002 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.278 -0.039 -8.333 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.380 -1.423 -9.280 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.704 1.478 -9.611 1.00 0.00 H new ATOM 0 HH TYR A 16 1.301 1.762 -10.350 1.00 0.00 H new ATOM 240 N GLN A 17 -0.199 -0.827 -4.979 1.00 0.00 N ATOM 241 CA GLN A 17 0.954 -0.005 -4.652 1.00 0.00 C ATOM 242 C GLN A 17 1.052 0.195 -3.139 1.00 0.00 C ATOM 243 O GLN A 17 1.962 0.867 -2.656 1.00 0.00 O ATOM 244 CB GLN A 17 0.893 1.340 -5.381 1.00 0.00 C ATOM 245 CG GLN A 17 0.900 1.142 -6.897 1.00 0.00 C ATOM 246 CD GLN A 17 2.281 1.443 -7.483 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.233 0.701 -7.309 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.337 2.571 -8.185 1.00 0.00 N ATOM 0 H GLN A 17 -1.098 -0.431 -4.703 1.00 0.00 H new ATOM 0 HA GLN A 17 1.852 -0.523 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.008 1.878 -5.085 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.743 1.956 -5.087 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.616 0.117 -7.135 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.156 1.794 -7.356 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.502 3.147 -8.292 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.215 2.860 -8.616 1.00 0.00 H new ATOM 257 N GLN A 18 0.103 -0.400 -2.433 1.00 0.00 N ATOM 258 CA GLN A 18 0.069 -0.296 -0.984 1.00 0.00 C ATOM 259 C GLN A 18 1.050 -1.290 -0.358 1.00 0.00 C ATOM 260 O GLN A 18 0.661 -2.113 0.469 1.00 0.00 O ATOM 261 CB GLN A 18 -1.348 -0.514 -0.450 1.00 0.00 C ATOM 262 CG GLN A 18 -1.662 0.462 0.686 1.00 0.00 C ATOM 263 CD GLN A 18 -3.135 0.375 1.092 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.842 -0.562 0.762 1.00 0.00 O ATOM 265 NE2 GLN A 18 -3.555 1.403 1.825 1.00 0.00 N ATOM 0 H GLN A 18 -0.650 -0.957 -2.838 1.00 0.00 H new ATOM 0 HA GLN A 18 0.375 0.712 -0.705 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.069 -0.382 -1.257 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.452 -1.539 -0.093 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.030 0.240 1.546 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.427 1.479 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.909 2.155 2.066 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.522 1.439 2.146 1.00 0.00 H new ATOM 274 N HIS A 19 2.302 -1.180 -0.777 1.00 0.00 N ATOM 275 CA HIS A 19 3.341 -2.059 -0.267 1.00 0.00 C ATOM 276 C HIS A 19 4.532 -1.225 0.207 1.00 0.00 C ATOM 277 O HIS A 19 4.947 -1.327 1.361 1.00 0.00 O ATOM 278 CB HIS A 19 3.729 -3.106 -1.314 1.00 0.00 C ATOM 279 CG HIS A 19 3.276 -4.507 -0.978 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.065 -5.622 -1.202 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.113 -4.961 -0.432 1.00 0.00 C ATOM 282 CE1 HIS A 19 3.394 -6.694 -0.805 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.185 -6.282 -0.329 1.00 0.00 N ATOM 0 H HIS A 19 2.620 -0.496 -1.463 1.00 0.00 H new ATOM 0 HA HIS A 19 2.964 -2.612 0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.304 -2.818 -2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.813 -3.104 -1.431 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.275 -4.349 -0.134 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.744 -7.715 -0.851 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.456 -6.889 0.045 1.00 0.00 H new ATOM 291 N GLY A 20 5.050 -0.418 -0.708 1.00 0.00 N ATOM 292 CA GLY A 20 6.186 0.435 -0.399 1.00 0.00 C ATOM 293 C GLY A 20 7.437 -0.401 -0.121 1.00 0.00 C ATOM 294 O GLY A 20 7.910 -0.458 1.013 1.00 0.00 O ATOM 0 H GLY A 20 4.704 -0.337 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.374 1.113 -1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.956 1.053 0.469 1.00 0.00 H new ATOM 298 N ARG A 21 7.938 -1.027 -1.175 1.00 0.00 N ATOM 299 CA ARG A 21 9.126 -1.856 -1.059 1.00 0.00 C ATOM 300 C ARG A 21 8.880 -3.000 -0.073 1.00 0.00 C ATOM 301 O ARG A 21 8.582 -2.762 1.097 1.00 0.00 O ATOM 302 CB ARG A 21 10.327 -1.034 -0.588 1.00 0.00 C ATOM 303 CG ARG A 21 11.546 -1.284 -1.479 1.00 0.00 C ATOM 304 CD ARG A 21 11.561 -0.324 -2.669 1.00 0.00 C ATOM 305 NE ARG A 21 12.956 -0.029 -3.064 1.00 0.00 N ATOM 306 CZ ARG A 21 13.342 1.099 -3.698 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.437 2.050 -4.014 1.00 0.00 N ATOM 308 NH2 ARG A 21 14.616 1.258 -4.003 1.00 0.00 N ATOM 0 H ARG A 21 7.543 -0.977 -2.114 1.00 0.00 H new ATOM 0 HA ARG A 21 9.344 -2.263 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.074 0.026 -0.601 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.567 -1.292 0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.459 -1.160 -0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.534 -2.313 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.022 -0.764 -3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.045 0.600 -2.408 1.00 0.00 H new ATOM 0 HE ARG A 21 13.672 -0.722 -2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.454 1.919 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.736 2.900 -4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.293 0.535 -3.760 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.924 2.104 -4.482 1.00 0.00 H new ATOM 321 N ALA A 22 9.015 -4.216 -0.581 1.00 0.00 N ATOM 322 CA ALA A 22 8.811 -5.397 0.241 1.00 0.00 C ATOM 323 C ALA A 22 10.047 -5.624 1.114 1.00 0.00 C ATOM 324 O ALA A 22 9.975 -5.515 2.338 1.00 0.00 O ATOM 325 CB ALA A 22 8.504 -6.597 -0.657 1.00 0.00 C ATOM 0 H ALA A 22 9.263 -4.409 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 22 7.958 -5.260 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.351 -7.483 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.602 -6.397 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.340 -6.767 -1.335 1.00 0.00 H new ATOM 331 N LEU A 23 11.151 -5.937 0.452 1.00 0.00 N ATOM 332 CA LEU A 23 12.400 -6.181 1.154 1.00 0.00 C ATOM 333 C LEU A 23 13.216 -4.887 1.196 1.00 0.00 C ATOM 334 O LEU A 23 13.265 -4.147 0.215 1.00 0.00 O ATOM 335 CB LEU A 23 13.146 -7.358 0.525 1.00 0.00 C ATOM 336 CG LEU A 23 13.780 -7.098 -0.843 1.00 0.00 C ATOM 337 CD1 LEU A 23 15.232 -6.638 -0.696 1.00 0.00 C ATOM 338 CD2 LEU A 23 13.657 -8.326 -1.748 1.00 0.00 C ATOM 0 H LEU A 23 11.207 -6.027 -0.562 1.00 0.00 H new ATOM 0 HA LEU A 23 12.207 -6.471 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.931 -7.674 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.452 -8.193 0.429 1.00 0.00 H new ATOM 0 HG LEU A 23 13.232 -6.288 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.659 -6.460 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 23 15.265 -5.716 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.808 -7.409 -0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.116 -8.114 -2.714 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.164 -9.172 -1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.604 -8.568 -1.892 1.00 0.00 H new HETATM 350 N NH2 A 224 13.838 -4.654 2.343 1.00 0.00 N TER 353 NH2 A 224