USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 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 1 PHE N :NH3+ 175:sc= -0.209 (180deg=-0.312) USER MOD Set 1.2: A 2 ASN : amide:sc= -3.17! K(o=-3.4!,f=-0.62) USER MOD Single : A 10 LYS NZ :NH3+ -115:sc= -0.0558 (180deg=-0.228) USER MOD Single : A 12 SER OG : rot -126:sc= -8.05! USER MOD Single : A 15 GLN : amide:sc= -1.89 K(o=-1.9,f=-6.4!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.18! C(o=-5.2!,f=-6.8!) USER MOD Single : A 18 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.5!) USER MOD Single : A 19 HIS : no HD1:sc= -4.21! C(o=-4.2!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.008 -15.153 -0.846 1.00 0.00 N ATOM 2 CA PHE A 1 0.486 -14.405 -1.977 1.00 0.00 C ATOM 3 C PHE A 1 -0.236 -13.138 -1.512 1.00 0.00 C ATOM 4 O PHE A 1 -0.938 -12.498 -2.293 1.00 0.00 O ATOM 5 CB PHE A 1 -0.515 -15.315 -2.691 1.00 0.00 C ATOM 6 CG PHE A 1 -0.941 -14.810 -4.071 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.092 -14.918 -5.127 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.171 -14.253 -4.241 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.488 -14.448 -6.408 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.566 -13.784 -5.521 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.716 -13.891 -6.578 1.00 0.00 C ATOM 0 H1 PHE A 1 1.418 -16.048 -1.181 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.743 -14.593 -0.369 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.237 -15.354 -0.177 1.00 0.00 H new ATOM 0 HA PHE A 1 1.303 -14.105 -2.633 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.076 -16.307 -2.798 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.401 -15.424 -2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.884 -15.361 -4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.846 -14.168 -3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.187 -14.533 -7.247 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.542 -13.342 -5.656 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.017 -13.533 -7.552 1.00 0.00 H new ATOM 21 N ASN A 2 -0.039 -12.817 -0.242 1.00 0.00 N ATOM 22 CA ASN A 2 -0.663 -11.639 0.337 1.00 0.00 C ATOM 23 C ASN A 2 0.371 -10.515 0.432 1.00 0.00 C ATOM 24 O ASN A 2 0.472 -9.844 1.458 1.00 0.00 O ATOM 25 CB ASN A 2 -1.180 -11.925 1.748 1.00 0.00 C ATOM 26 CG ASN A 2 -0.267 -12.916 2.475 1.00 0.00 C ATOM 27 OD1 ASN A 2 0.411 -12.587 3.434 1.00 0.00 O ATOM 28 ND2 ASN A 2 -0.290 -14.145 1.966 1.00 0.00 N ATOM 0 H ASN A 2 0.544 -13.352 0.402 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.499 -11.353 -0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.237 -10.995 2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.191 -12.328 1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.283 -14.880 2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.881 -14.353 1.161 1.00 0.00 H new ATOM 35 N ALA A 3 1.112 -10.342 -0.653 1.00 0.00 N ATOM 36 CA ALA A 3 2.134 -9.310 -0.705 1.00 0.00 C ATOM 37 C ALA A 3 2.291 -8.826 -2.148 1.00 0.00 C ATOM 38 O ALA A 3 3.387 -8.869 -2.705 1.00 0.00 O ATOM 39 CB ALA A 3 3.441 -9.857 -0.128 1.00 0.00 C ATOM 0 H ALA A 3 1.025 -10.899 -1.503 1.00 0.00 H new ATOM 0 HA ALA A 3 1.844 -8.451 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.208 -9.083 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.283 -10.160 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.765 -10.718 -0.713 1.00 0.00 H new ATOM 45 N PRO A 4 1.150 -8.367 -2.728 1.00 0.00 N ATOM 46 CA PRO A 4 1.150 -7.875 -4.095 1.00 0.00 C ATOM 47 C PRO A 4 1.792 -6.490 -4.179 1.00 0.00 C ATOM 48 O PRO A 4 1.868 -5.901 -5.256 1.00 0.00 O ATOM 49 CB PRO A 4 -0.311 -7.880 -4.515 1.00 0.00 C ATOM 50 CG PRO A 4 -1.115 -7.927 -3.225 1.00 0.00 C ATOM 51 CD PRO A 4 -0.166 -8.302 -2.098 1.00 0.00 C ATOM 0 HA PRO A 4 1.745 -8.495 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.554 -6.989 -5.094 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.533 -8.741 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.578 -6.960 -3.028 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.921 -8.656 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.187 -7.560 -1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.439 -9.258 -1.652 1.00 0.00 H new ATOM 59 N PHE A 5 2.241 -6.009 -3.029 1.00 0.00 N ATOM 60 CA PHE A 5 2.874 -4.703 -2.958 1.00 0.00 C ATOM 61 C PHE A 5 3.667 -4.410 -4.234 1.00 0.00 C ATOM 62 O PHE A 5 3.178 -3.723 -5.129 1.00 0.00 O ATOM 63 CB PHE A 5 3.836 -4.736 -1.769 1.00 0.00 C ATOM 64 CG PHE A 5 3.163 -5.054 -0.434 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.043 -4.380 -0.058 1.00 0.00 C ATOM 66 CD2 PHE A 5 3.685 -6.012 0.380 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.418 -4.675 1.183 1.00 0.00 C ATOM 68 CE2 PHE A 5 3.061 -6.307 1.620 1.00 0.00 C ATOM 69 CZ PHE A 5 1.940 -5.633 1.996 1.00 0.00 C ATOM 0 H PHE A 5 2.179 -6.501 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 5 2.117 -3.927 -2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.609 -5.480 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.335 -3.770 -1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.629 -3.620 -0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.574 -6.548 0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.529 -4.139 1.481 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.476 -7.067 2.266 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.465 -5.858 2.939 1.00 0.00 H new ATOM 79 N ASP A 6 4.878 -4.945 -4.275 1.00 0.00 N ATOM 80 CA ASP A 6 5.744 -4.749 -5.426 1.00 0.00 C ATOM 81 C ASP A 6 5.570 -5.921 -6.394 1.00 0.00 C ATOM 82 O ASP A 6 5.345 -5.716 -7.586 1.00 0.00 O ATOM 83 CB ASP A 6 7.214 -4.698 -5.006 1.00 0.00 C ATOM 84 CG ASP A 6 7.579 -3.549 -4.063 1.00 0.00 C ATOM 85 OD1 ASP A 6 8.349 -2.648 -4.423 1.00 0.00 O ATOM 86 OD2 ASP A 6 7.026 -3.604 -2.898 1.00 0.00 O ATOM 0 H ASP A 6 5.280 -5.514 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 6 5.470 -3.805 -5.898 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.471 -5.640 -4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.830 -4.622 -5.902 1.00 0.00 H new ATOM 92 N VAL A 7 5.679 -7.122 -5.847 1.00 0.00 N ATOM 93 CA VAL A 7 5.537 -8.325 -6.648 1.00 0.00 C ATOM 94 C VAL A 7 4.415 -8.124 -7.668 1.00 0.00 C ATOM 95 O VAL A 7 3.287 -7.799 -7.299 1.00 0.00 O ATOM 96 CB VAL A 7 5.309 -9.535 -5.739 1.00 0.00 C ATOM 97 CG1 VAL A 7 6.343 -9.577 -4.613 1.00 0.00 C ATOM 98 CG2 VAL A 7 3.886 -9.537 -5.177 1.00 0.00 C ATOM 0 H VAL A 7 5.864 -7.288 -4.858 1.00 0.00 H new ATOM 0 HA VAL A 7 6.452 -8.522 -7.206 1.00 0.00 H new ATOM 0 HB VAL A 7 5.433 -10.435 -6.341 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.158 -10.446 -3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.344 -9.645 -5.040 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.265 -8.670 -4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.750 -10.407 -4.534 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.722 -8.629 -4.597 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.170 -9.577 -5.998 1.00 0.00 H new ATOM 108 N GLY A 8 4.763 -8.325 -8.930 1.00 0.00 N ATOM 109 CA GLY A 8 3.799 -8.169 -10.006 1.00 0.00 C ATOM 110 C GLY A 8 4.069 -6.891 -10.804 1.00 0.00 C ATOM 111 O GLY A 8 3.169 -6.357 -11.451 1.00 0.00 O ATOM 0 H GLY A 8 5.699 -8.595 -9.232 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.846 -9.033 -10.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.790 -8.138 -9.594 1.00 0.00 H new ATOM 115 N ILE A 9 5.312 -6.438 -10.731 1.00 0.00 N ATOM 116 CA ILE A 9 5.711 -5.233 -11.439 1.00 0.00 C ATOM 117 C ILE A 9 6.498 -5.620 -12.693 1.00 0.00 C ATOM 118 O ILE A 9 6.898 -4.754 -13.470 1.00 0.00 O ATOM 119 CB ILE A 9 6.471 -4.290 -10.503 1.00 0.00 C ATOM 120 CG1 ILE A 9 5.557 -3.179 -9.984 1.00 0.00 C ATOM 121 CG2 ILE A 9 7.722 -3.732 -11.184 1.00 0.00 C ATOM 122 CD1 ILE A 9 5.716 -2.998 -8.473 1.00 0.00 C ATOM 0 H ILE A 9 6.056 -6.883 -10.193 1.00 0.00 H new ATOM 0 HA ILE A 9 4.834 -4.678 -11.772 1.00 0.00 H new ATOM 0 HB ILE A 9 6.804 -4.863 -9.638 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.791 -2.244 -10.492 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.520 -3.418 -10.218 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.243 -3.065 -10.497 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.382 -4.554 -11.463 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.434 -3.179 -12.078 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.055 -2.202 -8.130 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.458 -3.928 -7.966 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.749 -2.735 -8.245 1.00 0.00 H new ATOM 134 N LYS A 10 6.696 -6.921 -12.850 1.00 0.00 N ATOM 135 CA LYS A 10 7.428 -7.433 -13.996 1.00 0.00 C ATOM 136 C LYS A 10 6.925 -6.743 -15.266 1.00 0.00 C ATOM 137 O LYS A 10 7.647 -6.660 -16.259 1.00 0.00 O ATOM 138 CB LYS A 10 7.340 -8.959 -14.050 1.00 0.00 C ATOM 139 CG LYS A 10 7.889 -9.585 -12.766 1.00 0.00 C ATOM 140 CD LYS A 10 6.969 -10.700 -12.264 1.00 0.00 C ATOM 141 CE LYS A 10 5.620 -10.136 -11.813 1.00 0.00 C ATOM 142 NZ LYS A 10 4.556 -11.156 -11.963 1.00 0.00 N ATOM 0 H LYS A 10 6.362 -7.635 -12.203 1.00 0.00 H new ATOM 0 HA LYS A 10 8.489 -7.201 -13.905 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.303 -9.262 -14.192 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.901 -9.329 -14.908 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.886 -9.986 -12.950 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.990 -8.818 -11.998 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.814 -11.433 -13.056 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.444 -11.223 -11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.682 -9.817 -10.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.372 -9.254 -12.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.871 -10.840 -12.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.979 -12.058 -12.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.070 -11.287 -11.053 1.00 0.00 H new ATOM 155 N LEU A 11 5.691 -6.265 -15.194 1.00 0.00 N ATOM 156 CA LEU A 11 5.084 -5.586 -16.325 1.00 0.00 C ATOM 157 C LEU A 11 4.204 -4.443 -15.814 1.00 0.00 C ATOM 158 O LEU A 11 3.053 -4.307 -16.228 1.00 0.00 O ATOM 159 CB LEU A 11 4.341 -6.584 -17.214 1.00 0.00 C ATOM 160 CG LEU A 11 3.850 -7.859 -16.525 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.944 -8.930 -16.511 1.00 0.00 C ATOM 162 CD2 LEU A 11 3.325 -7.557 -15.120 1.00 0.00 C ATOM 0 H LEU A 11 5.095 -6.335 -14.369 1.00 0.00 H new ATOM 0 HA LEU A 11 5.851 -5.141 -16.959 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.482 -6.079 -17.654 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.999 -6.869 -18.035 1.00 0.00 H new ATOM 0 HG LEU A 11 3.015 -8.258 -17.101 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.570 -9.826 -16.016 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.228 -9.173 -17.535 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.814 -8.554 -15.972 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.983 -8.481 -14.653 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.123 -7.121 -14.519 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.495 -6.854 -15.185 1.00 0.00 H new ATOM 174 N SER A 12 4.779 -3.648 -14.923 1.00 0.00 N ATOM 175 CA SER A 12 4.062 -2.521 -14.352 1.00 0.00 C ATOM 176 C SER A 12 3.694 -1.523 -15.452 1.00 0.00 C ATOM 177 O SER A 12 2.533 -1.429 -15.847 1.00 0.00 O ATOM 178 CB SER A 12 4.891 -1.833 -13.266 1.00 0.00 C ATOM 179 OG SER A 12 4.755 -0.414 -13.309 1.00 0.00 O ATOM 0 H SER A 12 5.734 -3.763 -14.583 1.00 0.00 H new ATOM 0 HA SER A 12 3.149 -2.896 -13.890 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.580 -2.198 -12.287 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.941 -2.100 -13.387 1.00 0.00 H new ATOM 0 HG SER A 12 5.642 -0.002 -13.364 1.00 0.00 H new ATOM 185 N GLY A 13 4.705 -0.803 -15.916 1.00 0.00 N ATOM 186 CA GLY A 13 4.503 0.183 -16.963 1.00 0.00 C ATOM 187 C GLY A 13 3.665 -0.392 -18.106 1.00 0.00 C ATOM 188 O GLY A 13 3.050 0.353 -18.867 1.00 0.00 O ATOM 0 H GLY A 13 5.667 -0.883 -15.586 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.006 1.061 -16.549 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.468 0.514 -17.346 1.00 0.00 H new ATOM 192 N ALA A 14 3.667 -1.715 -18.190 1.00 0.00 N ATOM 193 CA ALA A 14 2.916 -2.400 -19.227 1.00 0.00 C ATOM 194 C ALA A 14 1.471 -2.592 -18.762 1.00 0.00 C ATOM 195 O ALA A 14 0.539 -2.105 -19.401 1.00 0.00 O ATOM 196 CB ALA A 14 3.601 -3.726 -19.563 1.00 0.00 C ATOM 0 H ALA A 14 4.177 -2.330 -17.556 1.00 0.00 H new ATOM 0 HA ALA A 14 2.893 -1.805 -20.140 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.037 -4.240 -20.341 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.614 -3.533 -19.916 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.641 -4.351 -18.671 1.00 0.00 H new ATOM 202 N GLN A 15 1.330 -3.301 -17.653 1.00 0.00 N ATOM 203 CA GLN A 15 0.015 -3.564 -17.094 1.00 0.00 C ATOM 204 C GLN A 15 -0.856 -2.307 -17.172 1.00 0.00 C ATOM 205 O GLN A 15 -2.070 -2.398 -17.345 1.00 0.00 O ATOM 206 CB GLN A 15 0.120 -4.068 -15.654 1.00 0.00 C ATOM 207 CG GLN A 15 0.823 -5.426 -15.598 1.00 0.00 C ATOM 208 CD GLN A 15 -0.182 -6.554 -15.354 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.210 -6.377 -14.722 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.172 -7.719 -15.889 1.00 0.00 N ATOM 0 H GLN A 15 2.105 -3.702 -17.125 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.458 -4.349 -17.685 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.669 -3.345 -15.051 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.877 -4.152 -15.221 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.354 -5.603 -16.533 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.569 -5.421 -14.804 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.047 -7.798 -16.406 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.432 -8.534 -15.782 1.00 0.00 H new ATOM 219 N TYR A 16 -0.200 -1.163 -17.041 1.00 0.00 N ATOM 220 CA TYR A 16 -0.898 0.110 -17.096 1.00 0.00 C ATOM 221 C TYR A 16 -2.093 0.121 -16.141 1.00 0.00 C ATOM 222 O TYR A 16 -2.767 -0.895 -15.973 1.00 0.00 O ATOM 223 CB TYR A 16 -1.406 0.252 -18.531 1.00 0.00 C ATOM 224 CG TYR A 16 -2.593 -0.656 -18.864 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.825 -0.417 -18.291 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.430 -1.712 -19.738 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.942 -1.271 -18.604 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.547 -2.565 -20.050 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.747 -2.303 -19.468 1.00 0.00 C ATOM 230 OH TYR A 16 -5.802 -3.110 -19.764 1.00 0.00 O ATOM 0 H TYR A 16 0.807 -1.091 -16.897 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.234 0.924 -16.806 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.696 1.289 -18.702 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.589 0.032 -19.218 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.952 0.410 -17.608 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.466 -1.898 -20.187 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.912 -1.096 -18.163 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.434 -3.395 -20.732 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.516 -3.804 -20.395 1.00 0.00 H new ATOM 240 N GLN A 17 -2.321 1.280 -15.540 1.00 0.00 N ATOM 241 CA GLN A 17 -3.422 1.436 -14.607 1.00 0.00 C ATOM 242 C GLN A 17 -3.660 0.131 -13.843 1.00 0.00 C ATOM 243 O GLN A 17 -4.796 -0.191 -13.496 1.00 0.00 O ATOM 244 CB GLN A 17 -4.693 1.888 -15.329 1.00 0.00 C ATOM 245 CG GLN A 17 -5.506 0.685 -15.813 1.00 0.00 C ATOM 246 CD GLN A 17 -6.233 1.004 -17.121 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.747 1.735 -17.968 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.420 0.417 -17.238 1.00 0.00 N ATOM 0 H GLN A 17 -1.761 2.120 -15.682 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.156 2.212 -13.889 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.300 2.496 -14.658 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.429 2.518 -16.178 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.845 -0.170 -15.959 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.231 0.401 -15.050 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.768 -0.184 -16.491 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.983 0.567 -18.075 1.00 0.00 H new ATOM 257 N GLN A 18 -2.572 -0.585 -13.604 1.00 0.00 N ATOM 258 CA GLN A 18 -2.647 -1.847 -12.889 1.00 0.00 C ATOM 259 C GLN A 18 -2.927 -1.599 -11.405 1.00 0.00 C ATOM 260 O GLN A 18 -2.980 -2.540 -10.614 1.00 0.00 O ATOM 261 CB GLN A 18 -1.366 -2.661 -13.076 1.00 0.00 C ATOM 262 CG GLN A 18 -1.533 -4.079 -12.527 1.00 0.00 C ATOM 263 CD GLN A 18 -0.851 -4.223 -11.164 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.489 -4.347 -10.131 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.478 -4.199 -11.220 1.00 0.00 N ATOM 0 H GLN A 18 -1.632 -0.315 -13.893 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.471 -2.428 -13.303 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.110 -2.705 -14.135 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.539 -2.166 -12.568 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.593 -4.314 -12.434 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.108 -4.797 -13.228 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.949 -4.092 -12.119 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.026 -4.287 -10.364 1.00 0.00 H new ATOM 274 N HIS A 19 -3.100 -0.329 -11.072 1.00 0.00 N ATOM 275 CA HIS A 19 -3.373 0.055 -9.697 1.00 0.00 C ATOM 276 C HIS A 19 -2.446 -0.717 -8.755 1.00 0.00 C ATOM 277 O HIS A 19 -2.854 -1.114 -7.665 1.00 0.00 O ATOM 278 CB HIS A 19 -4.854 -0.141 -9.363 1.00 0.00 C ATOM 279 CG HIS A 19 -5.195 -1.528 -8.875 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.510 -1.802 -7.555 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.269 -2.715 -9.543 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.759 -3.099 -7.445 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.609 -3.664 -8.679 1.00 0.00 N ATOM 0 H HIS A 19 -3.056 0.448 -11.731 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.167 1.117 -9.564 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.143 0.582 -8.601 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.448 0.077 -10.251 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.082 -2.859 -10.597 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.033 -3.618 -6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.737 -4.651 -8.900 1.00 0.00 H new ATOM 291 N GLY A 20 -1.216 -0.904 -9.211 1.00 0.00 N ATOM 292 CA GLY A 20 -0.228 -1.621 -8.423 1.00 0.00 C ATOM 293 C GLY A 20 1.099 -0.862 -8.386 1.00 0.00 C ATOM 294 O GLY A 20 1.648 -0.615 -7.313 1.00 0.00 O ATOM 0 H GLY A 20 -0.881 -0.572 -10.115 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.599 -1.761 -7.408 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.072 -2.614 -8.845 1.00 0.00 H new ATOM 298 N ARG A 21 1.577 -0.510 -9.571 1.00 0.00 N ATOM 299 CA ARG A 21 2.829 0.218 -9.688 1.00 0.00 C ATOM 300 C ARG A 21 2.563 1.680 -10.049 1.00 0.00 C ATOM 301 O ARG A 21 2.995 2.588 -9.340 1.00 0.00 O ATOM 302 CB ARG A 21 3.731 -0.408 -10.753 1.00 0.00 C ATOM 303 CG ARG A 21 5.146 0.172 -10.682 1.00 0.00 C ATOM 304 CD ARG A 21 5.169 1.624 -11.163 1.00 0.00 C ATOM 305 NE ARG A 21 4.234 1.797 -12.296 1.00 0.00 N ATOM 306 CZ ARG A 21 4.605 2.209 -13.528 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.897 2.495 -13.794 1.00 0.00 N ATOM 308 NH2 ARG A 21 3.685 2.329 -14.466 1.00 0.00 N ATOM 0 H ARG A 21 1.119 -0.716 -10.459 1.00 0.00 H new ATOM 0 HA ARG A 21 3.334 0.166 -8.723 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.769 -1.488 -10.613 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.310 -0.229 -11.742 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.513 0.119 -9.657 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.820 -0.428 -11.294 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.891 2.291 -10.347 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.179 1.898 -11.469 1.00 0.00 H new ATOM 0 HE ARG A 21 3.247 1.592 -12.137 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.601 2.401 -13.062 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.169 2.805 -14.727 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.711 2.112 -14.256 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.948 2.639 -15.402 1.00 0.00 H new ATOM 321 N ALA A 22 1.850 1.864 -11.152 1.00 0.00 N ATOM 322 CA ALA A 22 1.521 3.200 -11.615 1.00 0.00 C ATOM 323 C ALA A 22 0.264 3.690 -10.893 1.00 0.00 C ATOM 324 O ALA A 22 -0.127 4.848 -11.038 1.00 0.00 O ATOM 325 CB ALA A 22 1.351 3.186 -13.137 1.00 0.00 C ATOM 0 H ALA A 22 1.492 1.109 -11.737 1.00 0.00 H new ATOM 0 HA ALA A 22 2.327 3.896 -11.383 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.104 4.189 -13.485 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.280 2.859 -13.604 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.548 2.500 -13.407 1.00 0.00 H new ATOM 331 N LEU A 23 -0.334 2.785 -10.133 1.00 0.00 N ATOM 332 CA LEU A 23 -1.538 3.111 -9.388 1.00 0.00 C ATOM 333 C LEU A 23 -2.689 3.349 -10.368 1.00 0.00 C ATOM 334 O LEU A 23 -2.462 3.572 -11.556 1.00 0.00 O ATOM 335 CB LEU A 23 -1.282 4.286 -8.443 1.00 0.00 C ATOM 336 CG LEU A 23 -0.843 3.922 -7.023 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.667 4.098 -6.853 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.633 4.718 -5.983 1.00 0.00 C ATOM 0 H LEU A 23 -0.007 1.826 -10.017 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.829 2.277 -8.750 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.517 4.923 -8.886 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.194 4.880 -8.379 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.065 2.868 -6.858 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.952 3.833 -5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.190 3.451 -7.557 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.936 5.136 -7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.301 4.440 -4.983 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.466 5.784 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.696 4.498 -6.087 1.00 0.00 H new HETATM 350 N NH2 A 224 -3.900 3.293 -9.833 1.00 0.00 N TER 353 NH2 A 224