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 15 GLN : amide:sc= 0.155 K(o=0.16,f=-3.2!) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.35 K(o=-1.4,f=-4.3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0316 USER MOD Single : A 17 GLN : amide:sc= -0.789 K(o=-0.79,f=-4.7!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 19 HIS : no HD1:sc= -0.0491 X(o=-0.049,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.599 -16.263 -15.402 1.00 0.00 N ATOM 2 CA PHE A 1 -0.919 -15.432 -16.549 1.00 0.00 C ATOM 3 C PHE A 1 -1.171 -13.984 -16.125 1.00 0.00 C ATOM 4 O PHE A 1 -2.135 -13.701 -15.413 1.00 0.00 O ATOM 5 CB PHE A 1 -2.198 -15.999 -17.170 1.00 0.00 C ATOM 6 CG PHE A 1 -2.095 -16.266 -18.674 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.545 -17.425 -19.123 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.553 -15.342 -19.560 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.449 -17.672 -20.517 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.457 -15.589 -20.956 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.907 -16.750 -21.405 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.433 -17.240 -15.717 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.257 -15.898 -14.937 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.392 -16.246 -14.729 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.088 -15.436 -17.254 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.454 -16.929 -16.663 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.017 -15.302 -16.990 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.181 -18.158 -18.419 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.989 -14.421 -19.203 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.012 -18.593 -20.873 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.820 -14.856 -21.661 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.834 -16.939 -22.466 1.00 0.00 H new ATOM 21 N ASN A 2 -0.290 -13.105 -16.578 1.00 0.00 N ATOM 22 CA ASN A 2 -0.405 -11.694 -16.254 1.00 0.00 C ATOM 23 C ASN A 2 -0.247 -10.866 -17.532 1.00 0.00 C ATOM 24 O ASN A 2 -0.539 -11.347 -18.626 1.00 0.00 O ATOM 25 CB ASN A 2 0.688 -11.263 -15.273 1.00 0.00 C ATOM 26 CG ASN A 2 0.136 -10.285 -14.234 1.00 0.00 C ATOM 27 OD1 ASN A 2 -1.003 -9.854 -14.292 1.00 0.00 O ATOM 28 ND2 ASN A 2 1.007 -9.960 -13.282 1.00 0.00 N ATOM 0 H ASN A 2 0.508 -13.343 -17.168 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.382 -11.531 -15.799 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.098 -12.140 -14.771 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.508 -10.796 -15.818 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.735 -9.313 -12.541 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.946 -10.358 -13.293 1.00 0.00 H new ATOM 35 N ALA A 3 0.216 -9.638 -17.350 1.00 0.00 N ATOM 36 CA ALA A 3 0.417 -8.740 -18.475 1.00 0.00 C ATOM 37 C ALA A 3 0.580 -7.311 -17.957 1.00 0.00 C ATOM 38 O ALA A 3 1.554 -6.635 -18.283 1.00 0.00 O ATOM 39 CB ALA A 3 -0.752 -8.877 -19.452 1.00 0.00 C ATOM 0 H ALA A 3 0.458 -9.244 -16.441 1.00 0.00 H new ATOM 0 HA ALA A 3 1.326 -9.000 -19.017 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.602 -8.204 -20.296 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.806 -9.904 -19.813 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.682 -8.621 -18.945 1.00 0.00 H new ATOM 45 N PRO A 4 -0.416 -6.879 -17.136 1.00 0.00 N ATOM 46 CA PRO A 4 -0.392 -5.541 -16.570 1.00 0.00 C ATOM 47 C PRO A 4 0.631 -5.444 -15.437 1.00 0.00 C ATOM 48 O PRO A 4 1.795 -5.118 -15.672 1.00 0.00 O ATOM 49 CB PRO A 4 -1.817 -5.285 -16.107 1.00 0.00 C ATOM 50 CG PRO A 4 -2.475 -6.651 -16.007 1.00 0.00 C ATOM 51 CD PRO A 4 -1.585 -7.651 -16.728 1.00 0.00 C ATOM 0 HA PRO A 4 -0.079 -4.785 -17.290 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.829 -4.774 -15.144 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.348 -4.646 -16.813 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.603 -6.937 -14.963 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.468 -6.630 -16.456 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.306 -8.477 -16.073 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.093 -8.085 -17.589 1.00 0.00 H new ATOM 59 N PHE A 5 0.161 -5.731 -14.232 1.00 0.00 N ATOM 60 CA PHE A 5 1.021 -5.680 -13.062 1.00 0.00 C ATOM 61 C PHE A 5 0.194 -5.605 -11.777 1.00 0.00 C ATOM 62 O PHE A 5 0.656 -6.014 -10.712 1.00 0.00 O ATOM 63 CB PHE A 5 1.867 -4.411 -13.183 1.00 0.00 C ATOM 64 CG PHE A 5 3.315 -4.666 -13.604 1.00 0.00 C ATOM 65 CD1 PHE A 5 4.029 -5.662 -13.015 1.00 0.00 C ATOM 66 CD2 PHE A 5 3.888 -3.898 -14.569 1.00 0.00 C ATOM 67 CE1 PHE A 5 5.373 -5.899 -13.406 1.00 0.00 C ATOM 68 CE2 PHE A 5 5.233 -4.135 -14.961 1.00 0.00 C ATOM 69 CZ PHE A 5 5.947 -5.131 -14.371 1.00 0.00 C ATOM 0 H PHE A 5 -0.804 -6.000 -14.041 1.00 0.00 H new ATOM 0 HA PHE A 5 1.638 -6.578 -13.015 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.401 -3.744 -13.908 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.864 -3.892 -12.224 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.574 -6.273 -12.250 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.320 -3.108 -15.038 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.940 -6.690 -12.937 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.688 -3.525 -15.727 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.969 -5.312 -14.669 1.00 0.00 H new ATOM 79 N ASP A 6 -1.014 -5.081 -11.918 1.00 0.00 N ATOM 80 CA ASP A 6 -1.911 -4.949 -10.782 1.00 0.00 C ATOM 81 C ASP A 6 -3.355 -4.874 -11.282 1.00 0.00 C ATOM 82 O ASP A 6 -3.660 -5.342 -12.377 1.00 0.00 O ATOM 83 CB ASP A 6 -1.616 -3.670 -9.994 1.00 0.00 C ATOM 84 CG ASP A 6 -2.213 -2.393 -10.588 1.00 0.00 C ATOM 85 OD1 ASP A 6 -3.077 -1.747 -9.975 1.00 0.00 O ATOM 86 OD2 ASP A 6 -1.752 -2.062 -11.746 1.00 0.00 O ATOM 0 H ASP A 6 -1.393 -4.742 -12.802 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.765 -5.814 -10.135 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.993 -3.791 -8.979 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.535 -3.548 -9.920 1.00 0.00 H new ATOM 92 N VAL A 7 -4.203 -4.280 -10.455 1.00 0.00 N ATOM 93 CA VAL A 7 -5.607 -4.137 -10.801 1.00 0.00 C ATOM 94 C VAL A 7 -6.311 -5.484 -10.624 1.00 0.00 C ATOM 95 O VAL A 7 -7.441 -5.662 -11.074 1.00 0.00 O ATOM 96 CB VAL A 7 -5.744 -3.572 -12.217 1.00 0.00 C ATOM 97 CG1 VAL A 7 -7.151 -3.020 -12.453 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.684 -2.503 -12.484 1.00 0.00 C ATOM 0 H VAL A 7 -3.945 -3.893 -9.547 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.093 -3.425 -10.134 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.582 -4.388 -12.921 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.222 -2.625 -13.466 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.882 -3.818 -12.323 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.354 -2.223 -11.738 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.803 -2.118 -13.497 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.801 -1.688 -11.770 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.691 -2.940 -12.376 1.00 0.00 H new ATOM 108 N GLY A 8 -5.613 -6.399 -9.968 1.00 0.00 N ATOM 109 CA GLY A 8 -6.156 -7.725 -9.726 1.00 0.00 C ATOM 110 C GLY A 8 -5.272 -8.511 -8.756 1.00 0.00 C ATOM 111 O GLY A 8 -5.167 -9.732 -8.857 1.00 0.00 O ATOM 0 H GLY A 8 -4.675 -6.248 -9.596 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.163 -7.640 -9.318 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.238 -8.266 -10.669 1.00 0.00 H new ATOM 115 N ILE A 9 -4.661 -7.779 -7.836 1.00 0.00 N ATOM 116 CA ILE A 9 -3.790 -8.392 -6.848 1.00 0.00 C ATOM 117 C ILE A 9 -4.626 -8.842 -5.648 1.00 0.00 C ATOM 118 O ILE A 9 -4.717 -8.130 -4.649 1.00 0.00 O ATOM 119 CB ILE A 9 -2.646 -7.445 -6.481 1.00 0.00 C ATOM 120 CG1 ILE A 9 -1.600 -8.157 -5.619 1.00 0.00 C ATOM 121 CG2 ILE A 9 -3.178 -6.178 -5.807 1.00 0.00 C ATOM 122 CD1 ILE A 9 -0.534 -8.822 -6.490 1.00 0.00 C ATOM 0 H ILE A 9 -4.752 -6.766 -7.754 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.315 -9.283 -7.258 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.149 -7.136 -7.401 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.130 -7.441 -4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.086 -8.908 -4.996 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.344 -5.522 -5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.855 -5.661 -6.487 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.714 -6.448 -4.897 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.197 -9.321 -5.853 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.005 -9.555 -7.145 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.033 -8.065 -7.093 1.00 0.00 H new ATOM 134 N LYS A 10 -5.214 -10.022 -5.785 1.00 0.00 N ATOM 135 CA LYS A 10 -6.038 -10.575 -4.725 1.00 0.00 C ATOM 136 C LYS A 10 -7.041 -9.517 -4.259 1.00 0.00 C ATOM 137 O LYS A 10 -7.283 -8.536 -4.961 1.00 0.00 O ATOM 138 CB LYS A 10 -5.163 -11.130 -3.599 1.00 0.00 C ATOM 139 CG LYS A 10 -5.672 -12.493 -3.130 1.00 0.00 C ATOM 140 CD LYS A 10 -4.535 -13.329 -2.537 1.00 0.00 C ATOM 141 CE LYS A 10 -5.066 -14.637 -1.948 1.00 0.00 C ATOM 142 NZ LYS A 10 -5.206 -15.662 -3.005 1.00 0.00 N ATOM 0 H LYS A 10 -5.135 -10.610 -6.615 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.616 -11.422 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.134 -11.222 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.156 -10.433 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.455 -12.356 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.121 -13.026 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.798 -13.547 -3.310 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.025 -12.758 -1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.388 -14.995 -1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.031 -14.463 -1.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.567 -16.544 -2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.870 -15.324 -3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.279 -15.840 -3.441 1.00 0.00 H new ATOM 155 N LEU A 11 -7.597 -9.753 -3.080 1.00 0.00 N ATOM 156 CA LEU A 11 -8.567 -8.832 -2.514 1.00 0.00 C ATOM 157 C LEU A 11 -7.861 -7.536 -2.112 1.00 0.00 C ATOM 158 O LEU A 11 -7.798 -7.200 -0.930 1.00 0.00 O ATOM 159 CB LEU A 11 -9.330 -9.499 -1.367 1.00 0.00 C ATOM 160 CG LEU A 11 -10.805 -9.805 -1.631 1.00 0.00 C ATOM 161 CD1 LEU A 11 -11.059 -11.314 -1.640 1.00 0.00 C ATOM 162 CD2 LEU A 11 -11.705 -9.080 -0.628 1.00 0.00 C ATOM 0 H LEU A 11 -7.394 -10.568 -2.502 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.320 -8.566 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.825 -10.432 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.264 -8.855 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.059 -9.429 -2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.115 -11.504 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.460 -11.779 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.783 -11.735 -0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.748 -9.315 -0.839 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.457 -9.403 0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.551 -8.004 -0.713 1.00 0.00 H new ATOM 174 N SER A 12 -7.347 -6.844 -3.117 1.00 0.00 N ATOM 175 CA SER A 12 -6.647 -5.592 -2.884 1.00 0.00 C ATOM 176 C SER A 12 -7.649 -4.437 -2.819 1.00 0.00 C ATOM 177 O SER A 12 -8.142 -3.979 -3.848 1.00 0.00 O ATOM 178 CB SER A 12 -5.607 -5.331 -3.976 1.00 0.00 C ATOM 179 OG SER A 12 -5.507 -3.946 -4.297 1.00 0.00 O ATOM 0 H SER A 12 -7.401 -7.126 -4.096 1.00 0.00 H new ATOM 0 HA SER A 12 -6.123 -5.665 -1.931 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.635 -5.698 -3.646 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.873 -5.893 -4.872 1.00 0.00 H new ATOM 0 HG SER A 12 -4.832 -3.820 -4.997 1.00 0.00 H new ATOM 185 N GLY A 13 -7.920 -4.000 -1.597 1.00 0.00 N ATOM 186 CA GLY A 13 -8.854 -2.907 -1.384 1.00 0.00 C ATOM 187 C GLY A 13 -8.134 -1.668 -0.850 1.00 0.00 C ATOM 188 O GLY A 13 -8.160 -1.398 0.350 1.00 0.00 O ATOM 0 H GLY A 13 -7.509 -4.383 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.356 -2.665 -2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.626 -3.216 -0.679 1.00 0.00 H new ATOM 192 N ALA A 14 -7.508 -0.944 -1.768 1.00 0.00 N ATOM 193 CA ALA A 14 -6.783 0.261 -1.405 1.00 0.00 C ATOM 194 C ALA A 14 -6.063 0.809 -2.639 1.00 0.00 C ATOM 195 O ALA A 14 -6.649 1.551 -3.425 1.00 0.00 O ATOM 196 CB ALA A 14 -5.819 -0.050 -0.258 1.00 0.00 C ATOM 0 H ALA A 14 -7.489 -1.170 -2.762 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.470 1.032 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.275 0.854 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.382 -0.408 0.604 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.113 -0.817 -0.574 1.00 0.00 H new ATOM 202 N GLN A 15 -4.803 0.421 -2.770 1.00 0.00 N ATOM 203 CA GLN A 15 -3.997 0.863 -3.896 1.00 0.00 C ATOM 204 C GLN A 15 -3.600 -0.330 -4.766 1.00 0.00 C ATOM 205 O GLN A 15 -4.397 -1.242 -4.979 1.00 0.00 O ATOM 206 CB GLN A 15 -2.762 1.629 -3.418 1.00 0.00 C ATOM 207 CG GLN A 15 -2.304 2.643 -4.468 1.00 0.00 C ATOM 208 CD GLN A 15 -2.326 4.065 -3.903 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.560 4.290 -2.727 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.070 5.009 -4.804 1.00 0.00 N ATOM 0 H GLN A 15 -4.320 -0.194 -2.115 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.595 1.544 -4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.988 2.144 -2.484 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.954 0.928 -3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.296 2.396 -4.802 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.953 2.585 -5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.882 4.752 -5.773 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.061 5.990 -4.526 1.00 0.00 H new ATOM 219 N TYR A 16 -2.366 -0.286 -5.247 1.00 0.00 N ATOM 220 CA TYR A 16 -1.852 -1.352 -6.091 1.00 0.00 C ATOM 221 C TYR A 16 -0.455 -1.783 -5.640 1.00 0.00 C ATOM 222 O TYR A 16 0.545 -1.242 -6.107 1.00 0.00 O ATOM 223 CB TYR A 16 -1.763 -0.769 -7.501 1.00 0.00 C ATOM 224 CG TYR A 16 -1.338 0.701 -7.541 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.288 1.697 -7.429 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.007 1.031 -7.689 1.00 0.00 C ATOM 227 CE1 TYR A 16 -1.888 3.079 -7.466 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.393 2.414 -7.726 1.00 0.00 C ATOM 229 CZ TYR A 16 -0.567 3.370 -7.613 1.00 0.00 C ATOM 230 OH TYR A 16 -0.190 4.675 -7.648 1.00 0.00 O ATOM 0 H TYR A 16 -1.707 0.472 -5.068 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.501 -2.227 -6.042 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.053 -1.358 -8.082 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.734 -0.869 -7.987 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.330 1.439 -7.314 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.736 0.252 -7.777 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.620 3.868 -7.379 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.432 2.686 -7.841 1.00 0.00 H new ATOM 0 HH TYR A 16 0.782 4.732 -7.756 1.00 0.00 H new ATOM 240 N GLN A 17 -0.432 -2.752 -4.738 1.00 0.00 N ATOM 241 CA GLN A 17 0.826 -3.263 -4.219 1.00 0.00 C ATOM 242 C GLN A 17 1.686 -2.114 -3.688 1.00 0.00 C ATOM 243 O GLN A 17 2.891 -2.269 -3.503 1.00 0.00 O ATOM 244 CB GLN A 17 1.576 -4.061 -5.286 1.00 0.00 C ATOM 245 CG GLN A 17 2.482 -5.115 -4.647 1.00 0.00 C ATOM 246 CD GLN A 17 1.681 -6.354 -4.242 1.00 0.00 C ATOM 247 OE1 GLN A 17 0.558 -6.273 -3.774 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.319 -7.502 -4.450 1.00 0.00 N ATOM 0 H GLN A 17 -1.265 -3.198 -4.353 1.00 0.00 H new ATOM 0 HA GLN A 17 0.608 -3.940 -3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.862 -4.546 -5.952 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.174 -3.385 -5.898 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.267 -5.398 -5.348 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.974 -4.693 -3.771 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.259 -7.499 -4.846 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.868 -8.386 -4.214 1.00 0.00 H new ATOM 257 N GLN A 18 1.031 -0.984 -3.459 1.00 0.00 N ATOM 258 CA GLN A 18 1.721 0.190 -2.953 1.00 0.00 C ATOM 259 C GLN A 18 2.044 0.018 -1.467 1.00 0.00 C ATOM 260 O GLN A 18 2.626 0.907 -0.848 1.00 0.00 O ATOM 261 CB GLN A 18 0.895 1.456 -3.191 1.00 0.00 C ATOM 262 CG GLN A 18 1.749 2.558 -3.820 1.00 0.00 C ATOM 263 CD GLN A 18 2.473 3.371 -2.745 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.586 3.070 -2.346 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.782 4.416 -2.299 1.00 0.00 N ATOM 0 H GLN A 18 0.031 -0.857 -3.615 1.00 0.00 H new ATOM 0 HA GLN A 18 2.659 0.299 -3.498 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.052 1.227 -3.843 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.481 1.807 -2.246 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.478 2.115 -4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.118 3.217 -4.416 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.855 4.612 -2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.179 5.021 -1.580 1.00 0.00 H new ATOM 274 N HIS A 19 1.652 -1.131 -0.939 1.00 0.00 N ATOM 275 CA HIS A 19 1.892 -1.432 0.463 1.00 0.00 C ATOM 276 C HIS A 19 3.292 -0.957 0.857 1.00 0.00 C ATOM 277 O HIS A 19 3.476 -0.368 1.920 1.00 0.00 O ATOM 278 CB HIS A 19 1.669 -2.919 0.746 1.00 0.00 C ATOM 279 CG HIS A 19 0.362 -3.222 1.439 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.251 -4.163 2.449 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.884 -2.699 1.261 1.00 0.00 C ATOM 282 CE1 HIS A 19 -1.012 -4.198 2.850 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.713 -3.290 2.112 1.00 0.00 N ATOM 0 H HIS A 19 1.169 -1.866 -1.456 1.00 0.00 H new ATOM 0 HA HIS A 19 1.175 -0.893 1.082 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.705 -3.467 -0.195 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.489 -3.288 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.151 -1.933 0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.415 -4.834 3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.711 -3.097 2.200 1.00 0.00 H new ATOM 291 N GLY A 20 4.245 -1.231 -0.023 1.00 0.00 N ATOM 292 CA GLY A 20 5.623 -0.840 0.219 1.00 0.00 C ATOM 293 C GLY A 20 6.571 -2.026 0.030 1.00 0.00 C ATOM 294 O GLY A 20 6.816 -2.785 0.967 1.00 0.00 O ATOM 0 H GLY A 20 4.089 -1.719 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.901 -0.035 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.721 -0.449 1.232 1.00 0.00 H new ATOM 298 N ARG A 21 7.078 -2.148 -1.188 1.00 0.00 N ATOM 299 CA ARG A 21 7.994 -3.229 -1.512 1.00 0.00 C ATOM 300 C ARG A 21 8.884 -3.549 -0.309 1.00 0.00 C ATOM 301 O ARG A 21 9.475 -2.650 0.287 1.00 0.00 O ATOM 302 CB ARG A 21 8.876 -2.864 -2.708 1.00 0.00 C ATOM 303 CG ARG A 21 9.544 -4.108 -3.298 1.00 0.00 C ATOM 304 CD ARG A 21 10.471 -3.736 -4.456 1.00 0.00 C ATOM 305 NE ARG A 21 10.305 -4.699 -5.566 1.00 0.00 N ATOM 306 CZ ARG A 21 10.563 -4.414 -6.861 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.001 -3.188 -7.218 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.379 -5.351 -7.772 1.00 0.00 N ATOM 0 H ARG A 21 6.872 -1.517 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 21 7.397 -4.104 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.273 -2.374 -3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.639 -2.150 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.113 -4.622 -2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.781 -4.804 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.247 -2.727 -4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.507 -3.734 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 21 9.975 -5.637 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.139 -2.469 -6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.194 -2.981 -8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.047 -6.274 -7.494 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.569 -5.152 -8.754 1.00 0.00 H new ATOM 321 N ALA A 22 8.952 -4.832 0.011 1.00 0.00 N ATOM 322 CA ALA A 22 9.760 -5.282 1.132 1.00 0.00 C ATOM 323 C ALA A 22 11.214 -5.431 0.681 1.00 0.00 C ATOM 324 O ALA A 22 11.579 -6.435 0.072 1.00 0.00 O ATOM 325 CB ALA A 22 9.185 -6.588 1.685 1.00 0.00 C ATOM 0 H ALA A 22 8.461 -5.575 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 22 9.738 -4.549 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.791 -6.925 2.526 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.161 -6.422 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.193 -7.348 0.904 1.00 0.00 H new ATOM 331 N LEU A 23 12.005 -4.415 0.996 1.00 0.00 N ATOM 332 CA LEU A 23 13.411 -4.420 0.630 1.00 0.00 C ATOM 333 C LEU A 23 14.035 -5.756 1.038 1.00 0.00 C ATOM 334 O LEU A 23 14.127 -6.065 2.225 1.00 0.00 O ATOM 335 CB LEU A 23 14.122 -3.201 1.221 1.00 0.00 C ATOM 336 CG LEU A 23 13.588 -1.836 0.787 1.00 0.00 C ATOM 337 CD1 LEU A 23 14.196 -0.715 1.632 1.00 0.00 C ATOM 338 CD2 LEU A 23 13.809 -1.610 -0.710 1.00 0.00 C ATOM 0 H LEU A 23 11.699 -3.583 1.501 1.00 0.00 H new ATOM 0 HA LEU A 23 13.525 -4.333 -0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.063 -3.263 2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.178 -3.257 0.955 1.00 0.00 H new ATOM 0 HG LEU A 23 12.512 -1.821 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.799 0.245 1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.943 -0.872 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.280 -0.719 1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.420 -0.632 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.875 -1.654 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.289 -2.384 -1.275 1.00 0.00 H new HETATM 350 N NH2 A 224 14.448 -6.512 0.031 1.00 0.00 N TER 353 NH2 A 224