USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 188 hydrogens (0 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 23 HIS : no HD1:sc= -3.73! C(o=-5.1!,f=-13!) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -1.4 K(o=-5.1,f=-9.4!) USER MOD Single : A 1 PHE N :NH3+ 146:sc= 0.0139 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.0677 (180deg=-0.448) USER MOD Single : A 11 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.23) USER MOD Single : A 17 HIS : no HD1:sc= -0.918 X(o=-0.92,f=-0.66) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.63) USER MOD Single : A 22 ASN : amide:sc= -0.0279 X(o=-0.028,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 59.593 7.091 -11.527 1.00 0.00 N ATOM 2 CA PHE A 1 58.627 6.082 -11.102 1.00 0.00 C ATOM 3 C PHE A 1 58.601 5.976 -9.580 1.00 0.00 C ATOM 4 O PHE A 1 59.643 6.025 -8.926 1.00 0.00 O ATOM 5 CB PHE A 1 58.992 4.725 -11.708 1.00 0.00 C ATOM 6 CG PHE A 1 57.866 3.744 -11.472 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.936 2.828 -10.398 1.00 0.00 C ATOM 8 CD2 PHE A 1 56.741 3.744 -12.326 1.00 0.00 C ATOM 9 CE1 PHE A 1 56.883 1.912 -10.181 1.00 0.00 C ATOM 10 CE2 PHE A 1 55.688 2.829 -12.108 1.00 0.00 C ATOM 11 CZ PHE A 1 55.759 1.914 -11.036 1.00 0.00 C ATOM 0 H1 PHE A 1 60.028 6.798 -12.425 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.109 8.002 -11.658 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.331 7.192 -10.801 1.00 0.00 H new ATOM 0 HA PHE A 1 57.638 6.379 -11.450 1.00 0.00 H new ATOM 0 HB2 PHE A 1 59.177 4.831 -12.777 1.00 0.00 H new ATOM 0 HB3 PHE A 1 59.913 4.351 -11.260 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.795 2.828 -9.743 1.00 0.00 H new ATOM 0 HD2 PHE A 1 56.686 4.444 -13.146 1.00 0.00 H new ATOM 0 HE1 PHE A 1 56.937 1.210 -9.362 1.00 0.00 H new ATOM 0 HE2 PHE A 1 54.828 2.829 -12.762 1.00 0.00 H new ATOM 0 HZ PHE A 1 54.953 1.215 -10.869 1.00 0.00 H new ATOM 23 N LEU A 2 57.402 5.833 -9.022 1.00 0.00 N ATOM 24 CA LEU A 2 57.251 5.725 -7.575 1.00 0.00 C ATOM 25 C LEU A 2 57.890 4.435 -7.063 1.00 0.00 C ATOM 26 O LEU A 2 58.989 4.456 -6.510 1.00 0.00 O ATOM 27 CB LEU A 2 55.765 5.749 -7.196 1.00 0.00 C ATOM 28 CG LEU A 2 55.080 6.994 -7.786 1.00 0.00 C ATOM 29 CD1 LEU A 2 53.562 6.855 -7.626 1.00 0.00 C ATOM 30 CD2 LEU A 2 55.559 8.267 -7.062 1.00 0.00 C ATOM 0 H LEU A 2 56.528 5.790 -9.545 1.00 0.00 H new ATOM 0 HA LEU A 2 57.754 6.575 -7.114 1.00 0.00 H new ATOM 0 HB2 LEU A 2 55.275 4.848 -7.564 1.00 0.00 H new ATOM 0 HB3 LEU A 2 55.660 5.748 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 2 55.338 7.075 -8.842 1.00 0.00 H new ATOM 0 HD11 LEU A 2 53.070 7.734 -8.042 1.00 0.00 H new ATOM 0 HD12 LEU A 2 53.221 5.964 -8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 2 53.314 6.767 -6.568 1.00 0.00 H new ATOM 0 HD21 LEU A 2 55.064 9.138 -7.492 1.00 0.00 H new ATOM 0 HD22 LEU A 2 55.314 8.197 -6.002 1.00 0.00 H new ATOM 0 HD23 LEU A 2 56.638 8.368 -7.179 1.00 0.00 H new ATOM 42 N GLY A 3 57.196 3.317 -7.250 1.00 0.00 N ATOM 43 CA GLY A 3 57.707 2.034 -6.803 1.00 0.00 C ATOM 44 C GLY A 3 58.049 2.042 -5.326 1.00 0.00 C ATOM 45 O GLY A 3 58.905 1.282 -4.873 1.00 0.00 O ATOM 0 H GLY A 3 56.284 3.277 -7.705 1.00 0.00 H new ATOM 0 HA2 GLY A 3 56.965 1.260 -6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.596 1.777 -7.379 1.00 0.00 H new ATOM 49 N ALA A 4 57.375 2.904 -4.571 1.00 0.00 N ATOM 50 CA ALA A 4 57.619 3.000 -3.136 1.00 0.00 C ATOM 51 C ALA A 4 56.554 3.865 -2.469 1.00 0.00 C ATOM 52 O ALA A 4 56.667 4.206 -1.291 1.00 0.00 O ATOM 53 CB ALA A 4 58.997 3.592 -2.886 1.00 0.00 C ATOM 0 H ALA A 4 56.661 3.541 -4.925 1.00 0.00 H new ATOM 0 HA ALA A 4 57.573 1.999 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 4 59.174 3.661 -1.813 1.00 0.00 H new ATOM 0 HB2 ALA A 4 59.755 2.953 -3.338 1.00 0.00 H new ATOM 0 HB3 ALA A 4 59.051 4.587 -3.328 1.00 0.00 H new ATOM 59 N LEU A 5 55.522 4.219 -3.229 1.00 0.00 N ATOM 60 CA LEU A 5 54.442 5.049 -2.702 1.00 0.00 C ATOM 61 C LEU A 5 55.007 6.266 -1.968 1.00 0.00 C ATOM 62 O LEU A 5 55.324 6.195 -0.781 1.00 0.00 O ATOM 63 CB LEU A 5 53.564 4.223 -1.749 1.00 0.00 C ATOM 64 CG LEU A 5 53.341 2.820 -2.325 1.00 0.00 C ATOM 65 CD1 LEU A 5 52.362 2.056 -1.430 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.765 2.922 -3.745 1.00 0.00 C ATOM 0 H LEU A 5 55.410 3.947 -4.206 1.00 0.00 H new ATOM 0 HA LEU A 5 53.835 5.399 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.041 4.152 -0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.606 4.721 -1.601 1.00 0.00 H new ATOM 0 HG LEU A 5 54.293 2.291 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.201 1.058 -1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 5 52.775 1.976 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 5 51.412 2.590 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.609 1.921 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.813 3.453 -3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.463 3.465 -4.383 1.00 0.00 H new ATOM 78 N ILE A 6 55.130 7.379 -2.687 1.00 0.00 N ATOM 79 CA ILE A 6 55.659 8.611 -2.101 1.00 0.00 C ATOM 80 C ILE A 6 55.018 9.820 -2.730 1.00 0.00 C ATOM 81 O ILE A 6 53.798 9.833 -2.901 1.00 0.00 O ATOM 82 CB ILE A 6 57.197 8.678 -2.223 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.601 8.591 -3.703 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.817 7.505 -1.454 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.123 8.730 -3.843 1.00 0.00 C ATOM 0 H ILE A 6 54.873 7.455 -3.671 1.00 0.00 H new ATOM 0 HA ILE A 6 55.412 8.606 -1.039 1.00 0.00 H new ATOM 0 HB ILE A 6 57.555 9.620 -1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.275 7.639 -4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.102 9.376 -4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.903 7.549 -1.538 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.531 7.567 -0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.458 6.565 -1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.399 8.667 -4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.439 9.693 -3.442 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.614 7.929 -3.291 1.00 0.00 H new ATOM 97 N LYS A 7 55.786 10.914 -2.914 1.00 0.00 N ATOM 98 CA LYS A 7 55.153 12.173 -3.323 1.00 0.00 C ATOM 99 C LYS A 7 54.071 12.350 -2.270 1.00 0.00 C ATOM 100 O LYS A 7 52.981 12.888 -2.471 1.00 0.00 O ATOM 101 CB LYS A 7 54.560 12.097 -4.740 1.00 0.00 C ATOM 102 CG LYS A 7 55.687 11.997 -5.792 1.00 0.00 C ATOM 103 CD LYS A 7 56.244 13.390 -6.122 1.00 0.00 C ATOM 104 CE LYS A 7 57.266 13.271 -7.255 1.00 0.00 C ATOM 105 NZ LYS A 7 56.566 12.910 -8.520 1.00 0.00 N ATOM 0 H LYS A 7 56.798 10.949 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 7 55.854 13.006 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.902 11.232 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.951 12.980 -4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.487 11.359 -5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.305 11.528 -6.699 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.434 14.058 -6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.712 13.826 -5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.799 14.214 -7.378 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.010 12.513 -7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.161 13.170 -9.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.385 11.886 -8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.662 13.422 -8.575 1.00 0.00 H new ATOM 119 N GLY A 8 54.449 11.712 -1.167 1.00 0.00 N ATOM 120 CA GLY A 8 53.680 11.522 0.015 1.00 0.00 C ATOM 121 C GLY A 8 52.203 11.380 -0.280 1.00 0.00 C ATOM 122 O GLY A 8 51.455 12.354 -0.270 1.00 0.00 O ATOM 0 H GLY A 8 55.374 11.290 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.032 10.632 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.835 12.366 0.687 1.00 0.00 H new ATOM 126 N ALA A 9 51.800 10.144 -0.561 1.00 0.00 N ATOM 127 CA ALA A 9 50.417 9.827 -0.882 1.00 0.00 C ATOM 128 C ALA A 9 49.850 10.864 -1.834 1.00 0.00 C ATOM 129 O ALA A 9 48.736 11.342 -1.639 1.00 0.00 O ATOM 130 CB ALA A 9 49.586 9.771 0.391 1.00 0.00 C ATOM 0 H ALA A 9 52.424 9.337 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 9 50.382 8.852 -1.367 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.552 9.533 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 9 49.985 9.002 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.624 10.738 0.893 1.00 0.00 H new ATOM 136 N ILE A 10 50.652 11.214 -2.853 1.00 0.00 N ATOM 137 CA ILE A 10 50.276 12.220 -3.853 1.00 0.00 C ATOM 138 C ILE A 10 49.446 13.334 -3.213 1.00 0.00 C ATOM 139 O ILE A 10 49.998 14.280 -2.651 1.00 0.00 O ATOM 140 CB ILE A 10 49.513 11.619 -5.086 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.523 10.493 -4.665 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.521 11.087 -6.121 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.215 9.120 -4.531 1.00 0.00 C ATOM 0 H ILE A 10 51.575 10.808 -3.004 1.00 0.00 H new ATOM 0 HA ILE A 10 51.211 12.632 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 10 48.924 12.419 -5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.059 10.757 -3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.722 10.423 -5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.983 10.672 -6.973 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.161 11.902 -6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.134 10.309 -5.665 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.481 8.370 -4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.656 8.840 -5.488 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.998 9.179 -3.775 1.00 0.00 H new ATOM 155 N HIS A 11 48.128 13.219 -3.291 1.00 0.00 N ATOM 156 CA HIS A 11 47.264 14.227 -2.703 1.00 0.00 C ATOM 157 C HIS A 11 47.611 14.451 -1.233 1.00 0.00 C ATOM 158 O HIS A 11 47.065 15.353 -0.598 1.00 0.00 O ATOM 159 CB HIS A 11 45.798 13.808 -2.829 1.00 0.00 C ATOM 160 CG HIS A 11 45.544 13.283 -4.215 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.067 12.002 -4.444 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.694 13.854 -5.455 1.00 0.00 C ATOM 163 CE1 HIS A 11 44.949 11.845 -5.774 1.00 0.00 C ATOM 164 NE2 HIS A 11 45.317 12.943 -6.438 1.00 0.00 N ATOM 0 H HIS A 11 47.641 12.449 -3.749 1.00 0.00 H new ATOM 0 HA HIS A 11 47.419 15.161 -3.243 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.563 13.042 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.147 14.658 -2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.050 14.857 -5.639 1.00 0.00 H new ATOM 0 HE1 HIS A 11 44.599 10.940 -6.248 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.321 13.084 -7.448 1.00 0.00 H new ATOM 172 N GLY A 12 48.532 13.651 -0.687 1.00 0.00 N ATOM 173 CA GLY A 12 48.915 13.833 0.698 1.00 0.00 C ATOM 174 C GLY A 12 49.587 15.174 0.889 1.00 0.00 C ATOM 175 O GLY A 12 49.965 15.548 2.000 1.00 0.00 O ATOM 0 H GLY A 12 49.010 12.893 -1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.034 13.766 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.591 13.034 1.003 1.00 0.00 H new ATOM 179 N GLY A 13 49.728 15.901 -0.217 1.00 0.00 N ATOM 180 CA GLY A 13 50.348 17.211 -0.200 1.00 0.00 C ATOM 181 C GLY A 13 49.978 18.016 -1.429 1.00 0.00 C ATOM 182 O GLY A 13 49.903 19.244 -1.379 1.00 0.00 O ATOM 0 H GLY A 13 49.417 15.597 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.039 17.750 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.431 17.101 -0.148 1.00 0.00 H new ATOM 186 N ARG A 14 49.739 17.322 -2.541 1.00 0.00 N ATOM 187 CA ARG A 14 49.373 17.996 -3.781 1.00 0.00 C ATOM 188 C ARG A 14 47.943 18.527 -3.690 1.00 0.00 C ATOM 189 O ARG A 14 47.584 19.480 -4.381 1.00 0.00 O ATOM 190 CB ARG A 14 49.509 17.024 -4.965 1.00 0.00 C ATOM 191 CG ARG A 14 49.028 17.676 -6.275 1.00 0.00 C ATOM 192 CD ARG A 14 49.786 18.984 -6.540 1.00 0.00 C ATOM 193 NE ARG A 14 49.706 19.312 -7.992 1.00 0.00 N ATOM 194 CZ ARG A 14 48.543 19.487 -8.558 1.00 0.00 C ATOM 195 NH1 ARG A 14 47.806 20.514 -8.233 1.00 0.00 N ATOM 196 NH2 ARG A 14 48.116 18.634 -9.449 1.00 0.00 N ATOM 0 H ARG A 14 49.792 16.306 -2.607 1.00 0.00 H new ATOM 0 HA ARG A 14 50.046 18.839 -3.939 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.549 16.716 -5.069 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.928 16.123 -4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 14 49.179 16.988 -7.106 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.958 17.875 -6.216 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.357 19.793 -5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.827 18.883 -6.235 1.00 0.00 H new ATOM 0 HE ARG A 14 50.560 19.400 -8.543 1.00 0.00 H new ATOM 0 HH11 ARG A 14 48.139 21.180 -7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.897 20.650 -8.676 1.00 0.00 H new ATOM 0 HH21 ARG A 14 48.691 17.831 -9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 14 47.207 18.771 -9.891 1.00 0.00 H new ATOM 210 N PHE A 15 47.129 17.911 -2.829 1.00 0.00 N ATOM 211 CA PHE A 15 45.741 18.344 -2.657 1.00 0.00 C ATOM 212 C PHE A 15 45.651 19.867 -2.605 1.00 0.00 C ATOM 213 O PHE A 15 45.017 20.489 -3.457 1.00 0.00 O ATOM 214 CB PHE A 15 45.162 17.759 -1.367 1.00 0.00 C ATOM 215 CG PHE A 15 43.704 18.145 -1.254 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.700 17.258 -1.700 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.347 19.395 -0.703 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.340 17.620 -1.596 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.986 19.757 -0.599 1.00 0.00 C ATOM 220 CZ PHE A 15 40.983 18.869 -1.045 1.00 0.00 C ATOM 0 H PHE A 15 47.403 17.120 -2.246 1.00 0.00 H new ATOM 0 HA PHE A 15 45.167 17.985 -3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.264 16.674 -1.368 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.716 18.130 -0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.973 16.302 -2.121 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.114 20.074 -0.361 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.573 16.941 -1.938 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.712 20.713 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.942 19.146 -0.964 1.00 0.00 H new ATOM 230 N ILE A 16 46.297 20.463 -1.606 1.00 0.00 N ATOM 231 CA ILE A 16 46.282 21.913 -1.472 1.00 0.00 C ATOM 232 C ILE A 16 47.102 22.540 -2.600 1.00 0.00 C ATOM 233 O ILE A 16 46.556 22.845 -3.662 1.00 0.00 O ATOM 234 CB ILE A 16 46.831 22.362 -0.103 1.00 0.00 C ATOM 235 CG1 ILE A 16 46.139 21.553 1.007 1.00 0.00 C ATOM 236 CG2 ILE A 16 46.541 23.852 0.088 1.00 0.00 C ATOM 237 CD1 ILE A 16 46.725 21.912 2.387 1.00 0.00 C ATOM 0 H ILE A 16 46.829 19.971 -0.888 1.00 0.00 H new ATOM 0 HA ILE A 16 45.248 22.250 -1.539 1.00 0.00 H new ATOM 0 HB ILE A 16 47.907 22.193 -0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.068 21.755 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 16 46.264 20.487 0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 16 46.927 24.177 1.054 1.00 0.00 H new ATOM 0 HG22 ILE A 16 47.025 24.421 -0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 16 45.465 24.021 0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 16 46.222 21.329 3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 16 47.791 21.687 2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 16 46.576 22.974 2.580 1.00 0.00 H new ATOM 249 N HIS A 17 48.414 22.721 -2.397 1.00 0.00 N ATOM 250 CA HIS A 17 49.262 23.296 -3.445 1.00 0.00 C ATOM 251 C HIS A 17 50.643 22.663 -3.384 1.00 0.00 C ATOM 252 O HIS A 17 51.549 23.037 -4.126 1.00 0.00 O ATOM 253 CB HIS A 17 49.372 24.811 -3.255 1.00 0.00 C ATOM 254 CG HIS A 17 48.053 25.458 -3.576 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.384 26.264 -2.669 1.00 0.00 N ATOM 256 CD2 HIS A 17 47.264 25.425 -4.700 1.00 0.00 C ATOM 257 CE1 HIS A 17 46.247 26.680 -3.255 1.00 0.00 C ATOM 258 NE2 HIS A 17 46.124 26.197 -4.495 1.00 0.00 N ATOM 0 H HIS A 17 48.902 22.482 -1.534 1.00 0.00 H new ATOM 0 HA HIS A 17 48.817 23.095 -4.420 1.00 0.00 H new ATOM 0 HB2 HIS A 17 49.660 25.039 -2.229 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.152 25.213 -3.901 1.00 0.00 H new ATOM 0 HD2 HIS A 17 47.493 24.882 -5.605 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.522 27.325 -2.781 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.359 26.359 -5.150 1.00 0.00 H new ATOM 266 N GLY A 18 50.787 21.697 -2.484 1.00 0.00 N ATOM 267 CA GLY A 18 52.045 20.998 -2.293 1.00 0.00 C ATOM 268 C GLY A 18 52.167 20.522 -0.867 1.00 0.00 C ATOM 269 O GLY A 18 52.458 19.356 -0.603 1.00 0.00 O ATOM 0 H GLY A 18 50.036 21.380 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.104 20.149 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 18 52.877 21.659 -2.535 1.00 0.00 H new ATOM 273 N MET A 19 51.934 21.453 0.049 1.00 0.00 N ATOM 274 CA MET A 19 51.997 21.192 1.483 1.00 0.00 C ATOM 275 C MET A 19 52.002 22.493 2.201 1.00 0.00 C ATOM 276 O MET A 19 52.460 22.588 3.340 1.00 0.00 O ATOM 277 CB MET A 19 53.258 20.338 1.851 1.00 0.00 C ATOM 278 CG MET A 19 52.859 18.900 2.234 1.00 0.00 C ATOM 279 SD MET A 19 52.281 18.880 3.953 1.00 0.00 S ATOM 280 CE MET A 19 52.916 17.247 4.410 1.00 0.00 C ATOM 0 H MET A 19 51.694 22.417 -0.183 1.00 0.00 H new ATOM 0 HA MET A 19 51.125 20.612 1.785 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.946 20.315 1.006 1.00 0.00 H new ATOM 0 HB3 MET A 19 53.788 20.805 2.681 1.00 0.00 H new ATOM 0 HG2 MET A 19 52.074 18.538 1.570 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.711 18.230 2.116 1.00 0.00 H new ATOM 0 HE1 MET A 19 52.663 17.036 5.449 1.00 0.00 H new ATOM 0 HE2 MET A 19 52.469 16.489 3.767 1.00 0.00 H new ATOM 0 HE3 MET A 19 53.999 17.231 4.290 1.00 0.00 H new ATOM 290 N ILE A 20 51.586 23.539 1.500 1.00 0.00 N ATOM 291 CA ILE A 20 51.683 24.861 2.081 1.00 0.00 C ATOM 292 C ILE A 20 53.191 25.099 2.244 1.00 0.00 C ATOM 293 O ILE A 20 53.647 26.216 2.490 1.00 0.00 O ATOM 294 CB ILE A 20 50.904 24.958 3.454 1.00 0.00 C ATOM 295 CG1 ILE A 20 49.818 26.054 3.377 1.00 0.00 C ATOM 296 CG2 ILE A 20 51.841 25.280 4.637 1.00 0.00 C ATOM 297 CD1 ILE A 20 48.665 25.587 2.482 1.00 0.00 C ATOM 0 H ILE A 20 51.192 23.498 0.560 1.00 0.00 H new ATOM 0 HA ILE A 20 51.221 25.624 1.454 1.00 0.00 H new ATOM 0 HB ILE A 20 50.452 23.981 3.626 1.00 0.00 H new ATOM 0 HG12 ILE A 20 49.445 26.279 4.376 1.00 0.00 H new ATOM 0 HG13 ILE A 20 50.246 26.975 2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 20 51.259 25.336 5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 20 52.592 24.496 4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 20 52.334 26.236 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 20 47.904 26.366 2.433 1.00 0.00 H new ATOM 0 HD12 ILE A 20 49.042 25.385 1.479 1.00 0.00 H new ATOM 0 HD13 ILE A 20 48.228 24.678 2.896 1.00 0.00 H new ATOM 309 N GLN A 21 53.951 23.994 2.073 1.00 0.00 N ATOM 310 CA GLN A 21 55.411 24.025 2.171 1.00 0.00 C ATOM 311 C GLN A 21 56.007 23.983 0.771 1.00 0.00 C ATOM 312 O GLN A 21 56.941 24.722 0.460 1.00 0.00 O ATOM 313 CB GLN A 21 55.911 22.824 2.985 1.00 0.00 C ATOM 314 CG GLN A 21 57.377 23.038 3.383 1.00 0.00 C ATOM 315 CD GLN A 21 57.462 24.112 4.470 1.00 0.00 C ATOM 316 OE1 GLN A 21 57.620 25.280 4.175 1.00 0.00 O ATOM 317 NE2 GLN A 21 57.366 23.764 5.725 1.00 0.00 N ATOM 0 H GLN A 21 53.567 23.072 1.866 1.00 0.00 H new ATOM 0 HA GLN A 21 55.720 24.941 2.674 1.00 0.00 H new ATOM 0 HB2 GLN A 21 55.298 22.697 3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 21 55.814 21.910 2.399 1.00 0.00 H new ATOM 0 HG2 GLN A 21 57.806 22.104 3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 21 57.960 23.340 2.513 1.00 0.00 H new ATOM 0 HE21 GLN A 21 57.233 22.784 5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 21 57.424 24.472 6.457 1.00 0.00 H new ATOM 326 N ASN A 22 55.438 23.128 -0.085 1.00 0.00 N ATOM 327 CA ASN A 22 55.897 23.016 -1.463 1.00 0.00 C ATOM 328 C ASN A 22 55.119 24.022 -2.305 1.00 0.00 C ATOM 329 O ASN A 22 55.541 24.393 -3.400 1.00 0.00 O ATOM 330 CB ASN A 22 55.676 21.571 -1.971 1.00 0.00 C ATOM 331 CG ASN A 22 56.935 20.724 -1.743 1.00 0.00 C ATOM 332 OD1 ASN A 22 58.010 21.082 -2.184 1.00 0.00 O ATOM 333 ND2 ASN A 22 56.845 19.609 -1.072 1.00 0.00 N ATOM 0 H ASN A 22 54.664 22.509 0.155 1.00 0.00 H new ATOM 0 HA ASN A 22 56.963 23.233 -1.535 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.829 21.122 -1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.428 21.586 -3.032 1.00 0.00 H new ATOM 0 HD21 ASN A 22 57.676 19.038 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 22 55.944 19.308 -0.702 1.00 0.00 H new ATOM 340 N HIS A 23 53.979 24.474 -1.767 1.00 0.00 N ATOM 341 CA HIS A 23 53.142 25.457 -2.459 1.00 0.00 C ATOM 342 C HIS A 23 53.994 26.529 -3.139 1.00 0.00 C ATOM 343 O HIS A 23 54.460 27.468 -2.493 1.00 0.00 O ATOM 344 CB HIS A 23 52.198 26.123 -1.457 1.00 0.00 C ATOM 345 CG HIS A 23 51.293 27.085 -2.177 1.00 0.00 C ATOM 346 ND1 HIS A 23 51.452 27.387 -3.521 1.00 0.00 N ATOM 347 CD2 HIS A 23 50.215 27.821 -1.753 1.00 0.00 C ATOM 348 CE1 HIS A 23 50.493 28.269 -3.854 1.00 0.00 C ATOM 349 NE2 HIS A 23 49.711 28.568 -2.814 1.00 0.00 N ATOM 0 H HIS A 23 53.619 24.176 -0.861 1.00 0.00 H new ATOM 0 HA HIS A 23 52.568 24.935 -3.225 1.00 0.00 H new ATOM 0 HB2 HIS A 23 51.605 25.367 -0.943 1.00 0.00 H new ATOM 0 HB3 HIS A 23 52.773 26.650 -0.695 1.00 0.00 H new ATOM 0 HD2 HIS A 23 49.818 27.821 -0.749 1.00 0.00 H new ATOM 0 HE1 HIS A 23 50.370 28.685 -4.843 1.00 0.00 H new ATOM 0 HE2 HIS A 23 48.916 29.206 -2.800 1.00 0.00 H new ATOM 357 N HIS A 24 54.189 26.382 -4.445 1.00 0.00 N ATOM 358 CA HIS A 24 54.982 27.342 -5.206 1.00 0.00 C ATOM 359 C HIS A 24 56.322 27.594 -4.520 1.00 0.00 C ATOM 360 O HIS A 24 56.801 28.727 -4.469 1.00 0.00 O ATOM 361 CB HIS A 24 54.218 28.660 -5.340 1.00 0.00 C ATOM 362 CG HIS A 24 52.987 28.443 -6.177 1.00 0.00 C ATOM 363 ND1 HIS A 24 52.363 27.209 -6.267 1.00 0.00 N ATOM 364 CD2 HIS A 24 52.253 29.294 -6.967 1.00 0.00 C ATOM 365 CE1 HIS A 24 51.304 27.349 -7.085 1.00 0.00 C ATOM 366 NE2 HIS A 24 51.190 28.600 -7.539 1.00 0.00 N ATOM 0 H HIS A 24 53.811 25.612 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 24 55.167 26.928 -6.197 1.00 0.00 H new ATOM 0 HB2 HIS A 24 53.940 29.033 -4.354 1.00 0.00 H new ATOM 0 HB3 HIS A 24 54.854 29.417 -5.799 1.00 0.00 H new ATOM 0 HD2 HIS A 24 52.468 30.341 -7.121 1.00 0.00 H new ATOM 0 HE1 HIS A 24 50.628 26.547 -7.343 1.00 0.00 H new ATOM 0 HE2 HIS A 24 50.477 28.968 -8.169 1.00 0.00 H new TER 374 HIS A 24