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 24:sc= 0.34 USER MOD Set 1.2: A 18 GLN : amide:sc= 0.207 K(o=0.55,f=-1.3!) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.421 K(o=-0.42,f=-3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -39:sc= 0.0543 USER MOD Single : A 15 GLN : amide:sc= -0.562 X(o=-0.56,f=-0.42) USER MOD Single : A 17 GLN : amide:sc= -0.0959 K(o=-0.096,f=-1.6!) USER MOD Single : A 19 HIS : no HD1:sc= -2.65 X(o=-2.7,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.501 -14.291 -11.377 1.00 0.00 N ATOM 2 CA PHE A 1 4.352 -14.124 -10.505 1.00 0.00 C ATOM 3 C PHE A 1 3.280 -13.259 -11.170 1.00 0.00 C ATOM 4 O PHE A 1 3.567 -12.157 -11.636 1.00 0.00 O ATOM 5 CB PHE A 1 4.848 -13.418 -9.242 1.00 0.00 C ATOM 6 CG PHE A 1 4.313 -14.020 -7.940 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.911 -15.115 -7.401 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.238 -13.460 -7.324 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.415 -15.674 -6.194 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.740 -14.019 -6.117 1.00 0.00 C ATOM 11 CZ PHE A 1 3.339 -15.114 -5.577 1.00 0.00 C ATOM 0 H1 PHE A 1 6.214 -14.882 -10.903 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.202 -14.751 -12.261 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.911 -13.360 -11.593 1.00 0.00 H new ATOM 0 HA PHE A 1 3.910 -15.095 -10.282 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.937 -13.450 -9.224 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.561 -12.367 -9.289 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.764 -15.560 -7.891 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.763 -12.590 -7.753 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.891 -16.543 -5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.886 -13.575 -5.628 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.961 -15.539 -4.659 1.00 0.00 H new ATOM 21 N ASN A 2 2.066 -13.790 -11.193 1.00 0.00 N ATOM 22 CA ASN A 2 0.950 -13.080 -11.794 1.00 0.00 C ATOM 23 C ASN A 2 0.846 -11.685 -11.175 1.00 0.00 C ATOM 24 O ASN A 2 0.595 -10.707 -11.878 1.00 0.00 O ATOM 25 CB ASN A 2 -0.369 -13.811 -11.537 1.00 0.00 C ATOM 26 CG ASN A 2 -0.808 -14.603 -12.771 1.00 0.00 C ATOM 27 OD1 ASN A 2 -0.238 -14.495 -13.844 1.00 0.00 O ATOM 28 ND2 ASN A 2 -1.850 -15.402 -12.559 1.00 0.00 N ATOM 0 H ASN A 2 1.831 -14.704 -10.805 1.00 0.00 H new ATOM 0 HA ASN A 2 1.126 -13.021 -12.868 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.255 -14.486 -10.689 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.142 -13.090 -11.269 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.219 -15.972 -13.320 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.280 -15.445 -11.635 1.00 0.00 H new ATOM 35 N ALA A 3 1.043 -11.637 -9.866 1.00 0.00 N ATOM 36 CA ALA A 3 0.975 -10.378 -9.144 1.00 0.00 C ATOM 37 C ALA A 3 0.948 -10.657 -7.641 1.00 0.00 C ATOM 38 O ALA A 3 0.624 -11.765 -7.218 1.00 0.00 O ATOM 39 CB ALA A 3 -0.248 -9.586 -9.613 1.00 0.00 C ATOM 0 H ALA A 3 1.250 -12.450 -9.286 1.00 0.00 H new ATOM 0 HA ALA A 3 1.856 -9.770 -9.350 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.299 -8.641 -9.072 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.165 -9.388 -10.682 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.152 -10.164 -9.420 1.00 0.00 H new ATOM 45 N PRO A 4 1.302 -9.605 -6.854 1.00 0.00 N ATOM 46 CA PRO A 4 1.322 -9.726 -5.407 1.00 0.00 C ATOM 47 C PRO A 4 -0.098 -9.719 -4.837 1.00 0.00 C ATOM 48 O PRO A 4 -0.329 -10.204 -3.730 1.00 0.00 O ATOM 49 CB PRO A 4 2.161 -8.554 -4.925 1.00 0.00 C ATOM 50 CG PRO A 4 2.191 -7.562 -6.077 1.00 0.00 C ATOM 51 CD PRO A 4 1.691 -8.277 -7.321 1.00 0.00 C ATOM 0 HA PRO A 4 1.750 -10.670 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.727 -8.103 -4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.168 -8.877 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.563 -6.699 -5.854 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.203 -7.188 -6.232 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.847 -7.751 -7.768 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.468 -8.337 -8.083 1.00 0.00 H new ATOM 59 N PHE A 5 -1.013 -9.164 -5.619 1.00 0.00 N ATOM 60 CA PHE A 5 -2.404 -9.088 -5.206 1.00 0.00 C ATOM 61 C PHE A 5 -2.521 -8.593 -3.763 1.00 0.00 C ATOM 62 O PHE A 5 -2.432 -9.382 -2.823 1.00 0.00 O ATOM 63 CB PHE A 5 -2.975 -10.505 -5.295 1.00 0.00 C ATOM 64 CG PHE A 5 -3.464 -10.892 -6.691 1.00 0.00 C ATOM 65 CD1 PHE A 5 -4.744 -10.618 -7.064 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.620 -11.509 -7.561 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.198 -10.978 -8.360 1.00 0.00 C ATOM 68 CE2 PHE A 5 -3.074 -11.868 -8.857 1.00 0.00 C ATOM 69 CZ PHE A 5 -4.353 -11.596 -9.230 1.00 0.00 C ATOM 0 H PHE A 5 -0.818 -8.763 -6.536 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.945 -8.391 -5.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.210 -11.214 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.804 -10.597 -4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.414 -10.127 -6.374 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.604 -11.726 -7.266 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.214 -10.762 -8.656 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.403 -12.358 -9.547 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.698 -11.870 -10.216 1.00 0.00 H new ATOM 79 N ASP A 6 -2.719 -7.290 -3.632 1.00 0.00 N ATOM 80 CA ASP A 6 -2.849 -6.681 -2.319 1.00 0.00 C ATOM 81 C ASP A 6 -4.040 -5.720 -2.324 1.00 0.00 C ATOM 82 O ASP A 6 -3.868 -4.513 -2.492 1.00 0.00 O ATOM 83 CB ASP A 6 -1.597 -5.880 -1.957 1.00 0.00 C ATOM 84 CG ASP A 6 -0.275 -6.508 -2.405 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.360 -7.262 -1.653 1.00 0.00 O ATOM 86 OD2 ASP A 6 0.103 -6.191 -3.596 1.00 0.00 O ATOM 0 H ASP A 6 -2.793 -6.639 -4.413 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.990 -7.478 -1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.679 -4.887 -2.400 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.570 -5.746 -0.876 1.00 0.00 H new ATOM 92 N VAL A 7 -5.221 -6.290 -2.137 1.00 0.00 N ATOM 93 CA VAL A 7 -6.440 -5.499 -2.118 1.00 0.00 C ATOM 94 C VAL A 7 -7.338 -5.981 -0.977 1.00 0.00 C ATOM 95 O VAL A 7 -8.483 -6.368 -1.205 1.00 0.00 O ATOM 96 CB VAL A 7 -7.125 -5.560 -3.485 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.300 -4.826 -4.544 1.00 0.00 C ATOM 98 CG2 VAL A 7 -7.389 -7.008 -3.901 1.00 0.00 C ATOM 0 H VAL A 7 -5.360 -7.291 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.212 -4.450 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.087 -5.055 -3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.809 -4.884 -5.506 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.186 -3.781 -4.256 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.317 -5.289 -4.625 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.876 -7.023 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.444 -7.548 -3.959 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.035 -7.486 -3.165 1.00 0.00 H new ATOM 108 N GLY A 8 -6.783 -5.943 0.225 1.00 0.00 N ATOM 109 CA GLY A 8 -7.520 -6.372 1.402 1.00 0.00 C ATOM 110 C GLY A 8 -6.568 -6.722 2.548 1.00 0.00 C ATOM 111 O GLY A 8 -6.690 -7.782 3.160 1.00 0.00 O ATOM 0 H GLY A 8 -5.833 -5.622 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.200 -5.581 1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.133 -7.239 1.156 1.00 0.00 H new ATOM 115 N ILE A 9 -5.641 -5.810 2.804 1.00 0.00 N ATOM 116 CA ILE A 9 -4.669 -6.009 3.864 1.00 0.00 C ATOM 117 C ILE A 9 -4.537 -4.720 4.678 1.00 0.00 C ATOM 118 O ILE A 9 -3.443 -4.171 4.805 1.00 0.00 O ATOM 119 CB ILE A 9 -3.343 -6.511 3.289 1.00 0.00 C ATOM 120 CG1 ILE A 9 -3.546 -7.798 2.488 1.00 0.00 C ATOM 121 CG2 ILE A 9 -2.296 -6.682 4.392 1.00 0.00 C ATOM 122 CD1 ILE A 9 -3.673 -7.499 0.992 1.00 0.00 C ATOM 0 H ILE A 9 -5.543 -4.932 2.295 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.007 -6.786 4.549 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.963 -5.758 2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.707 -8.472 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.442 -8.310 2.837 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.363 -7.040 3.956 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.124 -5.724 4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.654 -7.405 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.817 -8.431 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.528 -6.844 0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.765 -7.009 0.641 1.00 0.00 H new ATOM 134 N LYS A 10 -5.666 -4.273 5.206 1.00 0.00 N ATOM 135 CA LYS A 10 -5.691 -3.059 6.003 1.00 0.00 C ATOM 136 C LYS A 10 -4.846 -1.985 5.316 1.00 0.00 C ATOM 137 O LYS A 10 -4.503 -2.118 4.141 1.00 0.00 O ATOM 138 CB LYS A 10 -5.260 -3.353 7.442 1.00 0.00 C ATOM 139 CG LYS A 10 -6.385 -3.035 8.428 1.00 0.00 C ATOM 140 CD LYS A 10 -7.339 -4.223 8.572 1.00 0.00 C ATOM 141 CE LYS A 10 -8.003 -4.228 9.951 1.00 0.00 C ATOM 142 NZ LYS A 10 -8.500 -5.583 10.282 1.00 0.00 N ATOM 0 H LYS A 10 -6.571 -4.730 5.097 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.707 -2.670 6.072 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.977 -4.402 7.533 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.378 -2.762 7.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.961 -2.784 9.400 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.937 -2.160 8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.103 -4.176 7.796 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.791 -5.154 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.288 -3.902 10.707 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.829 -3.517 9.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.948 -5.569 11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.198 -5.880 9.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.704 -6.253 10.288 1.00 0.00 H new ATOM 155 N LEU A 11 -4.533 -0.946 6.076 1.00 0.00 N ATOM 156 CA LEU A 11 -3.734 0.149 5.554 1.00 0.00 C ATOM 157 C LEU A 11 -2.254 -0.230 5.616 1.00 0.00 C ATOM 158 O LEU A 11 -1.443 0.506 6.177 1.00 0.00 O ATOM 159 CB LEU A 11 -4.067 1.451 6.286 1.00 0.00 C ATOM 160 CG LEU A 11 -4.512 2.621 5.407 1.00 0.00 C ATOM 161 CD1 LEU A 11 -3.422 2.996 4.401 1.00 0.00 C ATOM 162 CD2 LEU A 11 -5.845 2.316 4.721 1.00 0.00 C ATOM 0 H LEU A 11 -4.818 -0.839 7.049 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.973 0.329 4.506 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.856 1.246 7.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.188 1.761 6.852 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.671 3.488 6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.764 3.830 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.517 3.285 4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.207 2.140 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.138 3.164 4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.738 1.430 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.610 2.136 5.476 1.00 0.00 H new ATOM 174 N SER A 12 -1.945 -1.378 5.032 1.00 0.00 N ATOM 175 CA SER A 12 -0.576 -1.864 5.013 1.00 0.00 C ATOM 176 C SER A 12 0.064 -1.572 3.655 1.00 0.00 C ATOM 177 O SER A 12 1.268 -1.757 3.479 1.00 0.00 O ATOM 178 CB SER A 12 -0.520 -3.363 5.316 1.00 0.00 C ATOM 179 OG SER A 12 0.795 -3.787 5.667 1.00 0.00 O ATOM 0 H SER A 12 -2.620 -1.986 4.568 1.00 0.00 H new ATOM 0 HA SER A 12 -0.017 -1.343 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.205 -3.594 6.131 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.861 -3.922 4.445 1.00 0.00 H new ATOM 0 HG SER A 12 1.449 -3.325 5.102 1.00 0.00 H new ATOM 185 N GLY A 13 -0.768 -1.121 2.729 1.00 0.00 N ATOM 186 CA GLY A 13 -0.297 -0.801 1.391 1.00 0.00 C ATOM 187 C GLY A 13 -0.343 0.708 1.140 1.00 0.00 C ATOM 188 O GLY A 13 0.026 1.497 2.007 1.00 0.00 O ATOM 0 H GLY A 13 -1.766 -0.969 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.723 -1.163 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.912 -1.315 0.652 1.00 0.00 H new ATOM 192 N ALA A 14 -0.801 1.063 -0.052 1.00 0.00 N ATOM 193 CA ALA A 14 -0.900 2.462 -0.429 1.00 0.00 C ATOM 194 C ALA A 14 -2.266 2.719 -1.067 1.00 0.00 C ATOM 195 O ALA A 14 -2.944 3.686 -0.724 1.00 0.00 O ATOM 196 CB ALA A 14 0.258 2.824 -1.363 1.00 0.00 C ATOM 0 H ALA A 14 -1.108 0.405 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.821 3.102 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.183 3.874 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.205 2.653 -0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.211 2.203 -2.258 1.00 0.00 H new ATOM 202 N GLN A 15 -2.629 1.836 -1.986 1.00 0.00 N ATOM 203 CA GLN A 15 -3.902 1.955 -2.676 1.00 0.00 C ATOM 204 C GLN A 15 -4.219 0.663 -3.433 1.00 0.00 C ATOM 205 O GLN A 15 -5.362 0.211 -3.447 1.00 0.00 O ATOM 206 CB GLN A 15 -3.904 3.158 -3.620 1.00 0.00 C ATOM 207 CG GLN A 15 -5.285 3.362 -4.247 1.00 0.00 C ATOM 208 CD GLN A 15 -5.366 2.693 -5.621 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.197 1.837 -5.875 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.461 3.132 -6.491 1.00 0.00 N ATOM 0 H GLN A 15 -2.064 1.035 -2.269 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.682 2.118 -1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.613 4.055 -3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.163 3.010 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.051 2.948 -3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.490 4.428 -4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.793 3.851 -6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.434 2.749 -7.436 1.00 0.00 H new ATOM 219 N TYR A 16 -3.184 0.106 -4.045 1.00 0.00 N ATOM 220 CA TYR A 16 -3.336 -1.124 -4.802 1.00 0.00 C ATOM 221 C TYR A 16 -2.097 -2.011 -4.665 1.00 0.00 C ATOM 222 O TYR A 16 -1.566 -2.176 -3.568 1.00 0.00 O ATOM 223 CB TYR A 16 -3.487 -0.704 -6.266 1.00 0.00 C ATOM 224 CG TYR A 16 -2.241 -0.039 -6.854 1.00 0.00 C ATOM 225 CD1 TYR A 16 -1.778 1.149 -6.326 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.580 -0.629 -7.912 1.00 0.00 C ATOM 227 CE1 TYR A 16 -0.605 1.773 -6.881 1.00 0.00 C ATOM 228 CE2 TYR A 16 -0.406 -0.005 -8.466 1.00 0.00 C ATOM 229 CZ TYR A 16 0.024 1.166 -7.923 1.00 0.00 C ATOM 230 OH TYR A 16 1.132 1.756 -8.445 1.00 0.00 O ATOM 0 H TYR A 16 -2.237 0.484 -4.032 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.192 -1.692 -4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.733 -1.583 -6.862 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.328 -0.016 -6.351 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.295 1.610 -5.497 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.943 -1.559 -8.325 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.233 2.703 -6.478 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.121 -0.456 -9.294 1.00 0.00 H new ATOM 0 HH TYR A 16 1.542 2.336 -7.770 1.00 0.00 H new ATOM 240 N GLN A 17 -1.671 -2.557 -5.795 1.00 0.00 N ATOM 241 CA GLN A 17 -0.504 -3.422 -5.814 1.00 0.00 C ATOM 242 C GLN A 17 0.725 -2.667 -5.302 1.00 0.00 C ATOM 243 O GLN A 17 1.789 -3.257 -5.124 1.00 0.00 O ATOM 244 CB GLN A 17 -0.259 -3.981 -7.217 1.00 0.00 C ATOM 245 CG GLN A 17 -1.457 -4.804 -7.696 1.00 0.00 C ATOM 246 CD GLN A 17 -1.439 -4.964 -9.218 1.00 0.00 C ATOM 247 OE1 GLN A 17 -0.888 -4.155 -9.946 1.00 0.00 O ATOM 248 NE2 GLN A 17 -2.070 -6.050 -9.655 1.00 0.00 N ATOM 0 H GLN A 17 -2.113 -2.417 -6.703 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.690 -4.266 -5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.075 -3.162 -7.912 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.636 -4.603 -7.213 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.440 -5.786 -7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.383 -4.318 -7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.510 -6.686 -8.990 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.114 -6.247 -10.655 1.00 0.00 H new ATOM 257 N GLN A 18 0.535 -1.375 -5.080 1.00 0.00 N ATOM 258 CA GLN A 18 1.615 -0.534 -4.592 1.00 0.00 C ATOM 259 C GLN A 18 1.790 -0.716 -3.083 1.00 0.00 C ATOM 260 O GLN A 18 1.622 0.231 -2.317 1.00 0.00 O ATOM 261 CB GLN A 18 1.367 0.935 -4.942 1.00 0.00 C ATOM 262 CG GLN A 18 2.350 1.847 -4.208 1.00 0.00 C ATOM 263 CD GLN A 18 2.734 3.049 -5.074 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.083 3.374 -6.053 1.00 0.00 O ATOM 265 NE2 GLN A 18 3.823 3.689 -4.659 1.00 0.00 N ATOM 0 H GLN A 18 -0.350 -0.890 -5.229 1.00 0.00 H new ATOM 0 HA GLN A 18 2.538 -0.840 -5.084 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.467 1.078 -6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.345 1.208 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.904 2.194 -3.276 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.245 1.284 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.321 3.364 -3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.160 4.505 -5.169 1.00 0.00 H new ATOM 274 N HIS A 19 2.125 -1.940 -2.702 1.00 0.00 N ATOM 275 CA HIS A 19 2.324 -2.258 -1.298 1.00 0.00 C ATOM 276 C HIS A 19 3.463 -1.406 -0.735 1.00 0.00 C ATOM 277 O HIS A 19 3.238 -0.542 0.109 1.00 0.00 O ATOM 278 CB HIS A 19 2.556 -3.758 -1.110 1.00 0.00 C ATOM 279 CG HIS A 19 1.585 -4.414 -0.157 1.00 0.00 C ATOM 280 ND1 HIS A 19 1.978 -5.343 0.792 1.00 0.00 N ATOM 281 CD2 HIS A 19 0.237 -4.268 -0.016 1.00 0.00 C ATOM 282 CE1 HIS A 19 0.905 -5.730 1.467 1.00 0.00 C ATOM 283 NE2 HIS A 19 -0.172 -5.063 0.964 1.00 0.00 N ATOM 0 H HIS A 19 2.264 -2.723 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 19 1.423 -2.015 -0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.486 -4.251 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.571 -3.916 -0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.392 -3.615 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.887 -6.448 2.274 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.134 -5.159 1.288 1.00 0.00 H new ATOM 291 N GLY A 20 4.663 -1.681 -1.228 1.00 0.00 N ATOM 292 CA GLY A 20 5.838 -0.950 -0.784 1.00 0.00 C ATOM 293 C GLY A 20 7.119 -1.721 -1.114 1.00 0.00 C ATOM 294 O GLY A 20 7.947 -1.250 -1.892 1.00 0.00 O ATOM 0 H GLY A 20 4.846 -2.399 -1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.865 0.029 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.779 -0.778 0.291 1.00 0.00 H new ATOM 298 N ARG A 21 7.241 -2.891 -0.506 1.00 0.00 N ATOM 299 CA ARG A 21 8.407 -3.730 -0.724 1.00 0.00 C ATOM 300 C ARG A 21 9.672 -3.021 -0.236 1.00 0.00 C ATOM 301 O ARG A 21 10.098 -2.030 -0.827 1.00 0.00 O ATOM 302 CB ARG A 21 8.564 -4.078 -2.205 1.00 0.00 C ATOM 303 CG ARG A 21 8.543 -5.592 -2.419 1.00 0.00 C ATOM 304 CD ARG A 21 7.248 -6.033 -3.101 1.00 0.00 C ATOM 305 NE ARG A 21 6.609 -7.118 -2.324 1.00 0.00 N ATOM 306 CZ ARG A 21 5.333 -7.524 -2.497 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.547 -6.936 -3.423 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.866 -8.504 -1.746 1.00 0.00 N ATOM 0 H ARG A 21 6.551 -3.278 0.138 1.00 0.00 H new ATOM 0 HA ARG A 21 8.263 -4.651 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.760 -3.615 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.501 -3.667 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.397 -5.888 -3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.644 -6.100 -1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.567 -5.187 -3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.460 -6.376 -4.114 1.00 0.00 H new ATOM 0 HE ARG A 21 7.168 -7.589 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.916 -6.179 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.584 -7.249 -3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.467 -8.942 -1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.904 -8.823 -1.864 1.00 0.00 H new ATOM 321 N ALA A 22 10.235 -3.556 0.836 1.00 0.00 N ATOM 322 CA ALA A 22 11.442 -2.987 1.410 1.00 0.00 C ATOM 323 C ALA A 22 11.967 -3.916 2.507 1.00 0.00 C ATOM 324 O ALA A 22 11.525 -3.841 3.652 1.00 0.00 O ATOM 325 CB ALA A 22 11.145 -1.580 1.931 1.00 0.00 C ATOM 0 H ALA A 22 9.878 -4.378 1.323 1.00 0.00 H new ATOM 0 HA ALA A 22 12.221 -2.897 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.051 -1.153 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.803 -0.952 1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.369 -1.631 2.695 1.00 0.00 H new ATOM 331 N LEU A 23 12.903 -4.768 2.117 1.00 0.00 N ATOM 332 CA LEU A 23 13.494 -5.711 3.053 1.00 0.00 C ATOM 333 C LEU A 23 14.981 -5.392 3.222 1.00 0.00 C ATOM 334 O LEU A 23 15.508 -4.503 2.555 1.00 0.00 O ATOM 335 CB LEU A 23 13.219 -7.149 2.611 1.00 0.00 C ATOM 336 CG LEU A 23 13.721 -7.528 1.216 1.00 0.00 C ATOM 337 CD1 LEU A 23 14.274 -8.955 1.202 1.00 0.00 C ATOM 338 CD2 LEU A 23 12.626 -7.328 0.166 1.00 0.00 C ATOM 0 H LEU A 23 13.267 -4.826 1.166 1.00 0.00 H new ATOM 0 HA LEU A 23 13.033 -5.611 4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.674 -7.824 3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.143 -7.320 2.648 1.00 0.00 H new ATOM 0 HG LEU A 23 14.543 -6.861 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.624 -9.200 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 23 15.104 -9.031 1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.488 -9.653 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.009 -7.605 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.768 -7.955 0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.320 -6.282 0.155 1.00 0.00 H new HETATM 350 N NH2 A 224 15.615 -6.136 4.116 1.00 0.00 N TER 353 NH2 A 224