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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.018 X(o=-0.018,f=0) 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=-5.47e-05 X(o=-5.5e-05,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.892 K(o=-0.89,f=-2.4!) USER MOD Single : A 18 GLN : amide:sc= -0.279 K(o=-0.28,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.931 -1.967 -15.867 1.00 0.00 N ATOM 2 CA PHE A 1 10.752 -2.055 -15.022 1.00 0.00 C ATOM 3 C PHE A 1 9.716 -3.006 -15.625 1.00 0.00 C ATOM 4 O PHE A 1 9.570 -3.080 -16.843 1.00 0.00 O ATOM 5 CB PHE A 1 10.152 -0.650 -14.942 1.00 0.00 C ATOM 6 CG PHE A 1 9.460 -0.344 -13.612 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.169 -0.387 -12.451 1.00 0.00 C ATOM 8 CD2 PHE A 1 8.138 -0.029 -13.590 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.526 -0.102 -11.217 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.495 0.255 -12.356 1.00 0.00 C ATOM 11 CZ PHE A 1 8.204 0.213 -11.195 1.00 0.00 C ATOM 0 H1 PHE A 1 12.619 -1.316 -15.437 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.360 -2.910 -15.964 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.659 -1.612 -16.806 1.00 0.00 H new ATOM 0 HA PHE A 1 11.027 -2.436 -14.038 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.943 0.082 -15.105 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.432 -0.527 -15.751 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.219 -0.638 -12.468 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.576 0.005 -14.512 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.088 -0.136 -10.295 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.444 0.504 -12.339 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.716 0.430 -10.256 1.00 0.00 H new ATOM 21 N ASN A 2 9.021 -3.709 -14.742 1.00 0.00 N ATOM 22 CA ASN A 2 8.002 -4.652 -15.172 1.00 0.00 C ATOM 23 C ASN A 2 6.700 -4.367 -14.421 1.00 0.00 C ATOM 24 O ASN A 2 5.627 -4.332 -15.021 1.00 0.00 O ATOM 25 CB ASN A 2 8.419 -6.092 -14.866 1.00 0.00 C ATOM 26 CG ASN A 2 8.457 -6.935 -16.143 1.00 0.00 C ATOM 27 OD1 ASN A 2 7.451 -7.164 -16.795 1.00 0.00 O ATOM 28 ND2 ASN A 2 9.668 -7.382 -16.460 1.00 0.00 N ATOM 0 H ASN A 2 9.143 -3.644 -13.731 1.00 0.00 H new ATOM 0 HA ASN A 2 7.868 -4.536 -16.248 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.401 -6.097 -14.393 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.720 -6.533 -14.155 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.798 -7.955 -17.294 1.00 0.00 H new ATOM 0 HD22 ASN A 2 10.467 -7.152 -15.869 1.00 0.00 H new ATOM 35 N ALA A 3 6.838 -4.171 -13.117 1.00 0.00 N ATOM 36 CA ALA A 3 5.686 -3.890 -12.277 1.00 0.00 C ATOM 37 C ALA A 3 4.687 -5.044 -12.387 1.00 0.00 C ATOM 38 O ALA A 3 4.709 -5.799 -13.358 1.00 0.00 O ATOM 39 CB ALA A 3 5.073 -2.548 -12.682 1.00 0.00 C ATOM 0 H ALA A 3 7.730 -4.201 -12.622 1.00 0.00 H new ATOM 0 HA ALA A 3 5.984 -3.810 -11.232 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.209 -2.338 -12.052 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.813 -1.758 -12.558 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.759 -2.591 -13.725 1.00 0.00 H new ATOM 45 N PRO A 4 3.811 -5.147 -11.351 1.00 0.00 N ATOM 46 CA PRO A 4 2.807 -6.196 -11.322 1.00 0.00 C ATOM 47 C PRO A 4 1.668 -5.892 -12.298 1.00 0.00 C ATOM 48 O PRO A 4 1.549 -4.770 -12.788 1.00 0.00 O ATOM 49 CB PRO A 4 2.347 -6.260 -9.874 1.00 0.00 C ATOM 50 CG PRO A 4 2.767 -4.943 -9.245 1.00 0.00 C ATOM 51 CD PRO A 4 3.756 -4.272 -10.184 1.00 0.00 C ATOM 0 HA PRO A 4 3.197 -7.161 -11.645 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.267 -6.395 -9.813 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.804 -7.103 -9.356 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.899 -4.303 -9.084 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.223 -5.114 -8.270 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.426 -3.269 -10.456 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.737 -4.170 -9.719 1.00 0.00 H new ATOM 59 N PHE A 5 0.861 -6.911 -12.552 1.00 0.00 N ATOM 60 CA PHE A 5 -0.263 -6.767 -13.461 1.00 0.00 C ATOM 61 C PHE A 5 -1.589 -6.773 -12.697 1.00 0.00 C ATOM 62 O PHE A 5 -2.205 -7.823 -12.522 1.00 0.00 O ATOM 63 CB PHE A 5 -0.229 -7.969 -14.408 1.00 0.00 C ATOM 64 CG PHE A 5 0.600 -7.739 -15.674 1.00 0.00 C ATOM 65 CD1 PHE A 5 0.322 -6.685 -16.487 1.00 0.00 C ATOM 66 CD2 PHE A 5 1.615 -8.589 -15.985 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.090 -6.472 -17.661 1.00 0.00 C ATOM 68 CE2 PHE A 5 2.384 -8.376 -17.160 1.00 0.00 C ATOM 69 CZ PHE A 5 2.105 -7.323 -17.973 1.00 0.00 C ATOM 0 H PHE A 5 0.963 -7.840 -12.144 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.188 -5.822 -13.999 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.174 -8.829 -13.873 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.250 -8.222 -14.695 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.484 -6.010 -16.239 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.836 -9.426 -15.339 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.869 -5.635 -18.307 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.190 -9.051 -17.407 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.689 -7.162 -18.867 1.00 0.00 H new ATOM 79 N ASP A 6 -1.990 -5.587 -12.263 1.00 0.00 N ATOM 80 CA ASP A 6 -3.232 -5.442 -11.523 1.00 0.00 C ATOM 81 C ASP A 6 -4.180 -4.526 -12.300 1.00 0.00 C ATOM 82 O ASP A 6 -4.560 -3.462 -11.813 1.00 0.00 O ATOM 83 CB ASP A 6 -2.985 -4.811 -10.152 1.00 0.00 C ATOM 84 CG ASP A 6 -1.850 -5.444 -9.343 1.00 0.00 C ATOM 85 OD1 ASP A 6 -0.665 -5.165 -9.579 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.229 -6.267 -8.425 1.00 0.00 O ATOM 0 H ASP A 6 -1.477 -4.718 -12.410 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.664 -6.434 -11.392 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.766 -3.752 -10.290 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.904 -4.873 -9.570 1.00 0.00 H new ATOM 92 N VAL A 7 -4.534 -4.972 -13.496 1.00 0.00 N ATOM 93 CA VAL A 7 -5.430 -4.206 -14.345 1.00 0.00 C ATOM 94 C VAL A 7 -6.833 -4.812 -14.275 1.00 0.00 C ATOM 95 O VAL A 7 -7.141 -5.761 -14.995 1.00 0.00 O ATOM 96 CB VAL A 7 -4.877 -4.146 -15.771 1.00 0.00 C ATOM 97 CG1 VAL A 7 -3.506 -3.467 -15.798 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.809 -5.542 -16.393 1.00 0.00 C ATOM 0 H VAL A 7 -4.216 -5.854 -13.897 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.501 -3.177 -13.994 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.561 -3.546 -16.371 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.135 -3.437 -16.822 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.596 -2.451 -15.415 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.809 -4.029 -15.176 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.413 -5.470 -17.406 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.157 -6.177 -15.792 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.809 -5.975 -16.424 1.00 0.00 H new ATOM 108 N GLY A 8 -7.648 -4.237 -13.402 1.00 0.00 N ATOM 109 CA GLY A 8 -9.011 -4.707 -13.229 1.00 0.00 C ATOM 110 C GLY A 8 -9.101 -5.717 -12.082 1.00 0.00 C ATOM 111 O GLY A 8 -9.755 -6.751 -12.211 1.00 0.00 O ATOM 0 H GLY A 8 -7.390 -3.450 -12.807 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.668 -3.861 -13.026 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.361 -5.168 -14.153 1.00 0.00 H new ATOM 115 N ILE A 9 -8.435 -5.381 -10.987 1.00 0.00 N ATOM 116 CA ILE A 9 -8.432 -6.245 -9.820 1.00 0.00 C ATOM 117 C ILE A 9 -9.847 -6.324 -9.243 1.00 0.00 C ATOM 118 O ILE A 9 -10.355 -5.344 -8.701 1.00 0.00 O ATOM 119 CB ILE A 9 -7.382 -5.778 -8.810 1.00 0.00 C ATOM 120 CG1 ILE A 9 -6.700 -6.969 -8.136 1.00 0.00 C ATOM 121 CG2 ILE A 9 -7.993 -4.815 -7.789 1.00 0.00 C ATOM 122 CD1 ILE A 9 -6.014 -7.866 -9.169 1.00 0.00 C ATOM 0 H ILE A 9 -7.894 -4.522 -10.884 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.145 -7.259 -10.099 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.611 -5.229 -9.350 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.965 -6.611 -7.415 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.437 -7.548 -7.579 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.225 -4.498 -7.083 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.393 -3.943 -8.306 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.796 -5.317 -7.250 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.537 -8.705 -8.663 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.755 -8.242 -9.874 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.260 -7.291 -9.707 1.00 0.00 H new ATOM 134 N LYS A 10 -10.444 -7.499 -9.382 1.00 0.00 N ATOM 135 CA LYS A 10 -11.790 -7.719 -8.882 1.00 0.00 C ATOM 136 C LYS A 10 -11.719 -8.462 -7.547 1.00 0.00 C ATOM 137 O LYS A 10 -12.304 -9.535 -7.398 1.00 0.00 O ATOM 138 CB LYS A 10 -12.644 -8.426 -9.937 1.00 0.00 C ATOM 139 CG LYS A 10 -13.328 -7.413 -10.858 1.00 0.00 C ATOM 140 CD LYS A 10 -14.187 -8.121 -11.907 1.00 0.00 C ATOM 141 CE LYS A 10 -15.654 -7.701 -11.787 1.00 0.00 C ATOM 142 NZ LYS A 10 -16.441 -8.754 -11.106 1.00 0.00 N ATOM 0 H LYS A 10 -10.020 -8.309 -9.834 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.286 -6.768 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.018 -9.095 -10.528 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.397 -9.043 -9.447 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.950 -6.740 -10.267 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.575 -6.799 -11.353 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.818 -7.885 -12.905 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.103 -9.201 -11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.727 -6.767 -11.230 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.067 -7.514 -12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.434 -8.453 -11.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.386 -9.637 -11.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.056 -8.913 -10.153 1.00 0.00 H new ATOM 155 N LEU A 11 -10.999 -7.864 -6.611 1.00 0.00 N ATOM 156 CA LEU A 11 -10.844 -8.457 -5.293 1.00 0.00 C ATOM 157 C LEU A 11 -9.865 -7.616 -4.472 1.00 0.00 C ATOM 158 O LEU A 11 -10.036 -7.461 -3.263 1.00 0.00 O ATOM 159 CB LEU A 11 -10.442 -9.928 -5.411 1.00 0.00 C ATOM 160 CG LEU A 11 -11.334 -10.930 -4.674 1.00 0.00 C ATOM 161 CD1 LEU A 11 -11.316 -10.671 -3.166 1.00 0.00 C ATOM 162 CD2 LEU A 11 -12.754 -10.920 -5.241 1.00 0.00 C ATOM 0 H LEU A 11 -10.516 -6.975 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.794 -8.452 -4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.425 -10.196 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.423 -10.036 -5.039 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.932 -11.930 -4.834 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.957 -11.396 -2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.297 -10.769 -2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.681 -9.664 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.367 -11.641 -4.700 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.183 -9.924 -5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.726 -11.188 -6.297 1.00 0.00 H new ATOM 174 N SER A 12 -8.860 -7.095 -5.160 1.00 0.00 N ATOM 175 CA SER A 12 -7.853 -6.273 -4.510 1.00 0.00 C ATOM 176 C SER A 12 -8.137 -4.793 -4.772 1.00 0.00 C ATOM 177 O SER A 12 -7.244 -3.955 -4.650 1.00 0.00 O ATOM 178 CB SER A 12 -6.448 -6.638 -4.992 1.00 0.00 C ATOM 179 OG SER A 12 -5.589 -6.993 -3.911 1.00 0.00 O ATOM 0 H SER A 12 -8.721 -7.226 -6.162 1.00 0.00 H new ATOM 0 HA SER A 12 -7.899 -6.461 -3.437 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.510 -7.469 -5.694 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.020 -5.795 -5.534 1.00 0.00 H new ATOM 0 HG SER A 12 -4.702 -7.221 -4.259 1.00 0.00 H new ATOM 185 N GLY A 13 -9.383 -4.515 -5.128 1.00 0.00 N ATOM 186 CA GLY A 13 -9.794 -3.151 -5.409 1.00 0.00 C ATOM 187 C GLY A 13 -9.680 -2.275 -4.159 1.00 0.00 C ATOM 188 O GLY A 13 -10.687 -1.944 -3.535 1.00 0.00 O ATOM 0 H GLY A 13 -10.121 -5.212 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.175 -2.737 -6.205 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.823 -3.144 -5.769 1.00 0.00 H new ATOM 192 N ALA A 14 -8.445 -1.925 -3.833 1.00 0.00 N ATOM 193 CA ALA A 14 -8.187 -1.095 -2.669 1.00 0.00 C ATOM 194 C ALA A 14 -7.191 0.005 -3.043 1.00 0.00 C ATOM 195 O ALA A 14 -7.587 1.135 -3.328 1.00 0.00 O ATOM 196 CB ALA A 14 -7.684 -1.969 -1.519 1.00 0.00 C ATOM 0 H ALA A 14 -7.613 -2.201 -4.354 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.104 -0.610 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.491 -1.346 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.439 -2.715 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.763 -2.470 -1.818 1.00 0.00 H new ATOM 202 N GLN A 15 -5.919 -0.363 -3.030 1.00 0.00 N ATOM 203 CA GLN A 15 -4.864 0.578 -3.365 1.00 0.00 C ATOM 204 C GLN A 15 -4.150 0.142 -4.647 1.00 0.00 C ATOM 205 O GLN A 15 -4.786 -0.343 -5.581 1.00 0.00 O ATOM 206 CB GLN A 15 -3.872 0.725 -2.209 1.00 0.00 C ATOM 207 CG GLN A 15 -3.222 2.110 -2.216 1.00 0.00 C ATOM 208 CD GLN A 15 -3.620 2.909 -0.974 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.116 2.701 0.117 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.549 3.834 -1.200 1.00 0.00 N ATOM 0 H GLN A 15 -5.595 -1.300 -2.793 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.317 1.554 -3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.386 0.566 -1.261 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.102 -0.042 -2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.138 2.006 -2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.522 2.652 -3.113 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.929 3.956 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.881 4.421 -0.435 1.00 0.00 H new ATOM 219 N TYR A 16 -2.838 0.329 -4.649 1.00 0.00 N ATOM 220 CA TYR A 16 -2.031 -0.038 -5.800 1.00 0.00 C ATOM 221 C TYR A 16 -0.787 -0.819 -5.370 1.00 0.00 C ATOM 222 O TYR A 16 0.261 -0.228 -5.112 1.00 0.00 O ATOM 223 CB TYR A 16 -1.596 1.277 -6.448 1.00 0.00 C ATOM 224 CG TYR A 16 -1.305 2.397 -5.447 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.320 3.238 -5.038 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.027 2.566 -4.952 1.00 0.00 C ATOM 227 CE1 TYR A 16 -2.046 4.293 -4.097 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.247 3.620 -4.011 1.00 0.00 C ATOM 229 CZ TYR A 16 -0.776 4.432 -3.629 1.00 0.00 C ATOM 230 OH TYR A 16 -0.518 5.427 -2.739 1.00 0.00 O ATOM 0 H TYR A 16 -2.314 0.730 -3.871 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.600 -0.670 -6.482 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.703 1.097 -7.047 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.377 1.609 -7.132 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.320 3.105 -5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.767 1.907 -5.271 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.831 4.959 -3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.242 3.763 -3.617 1.00 0.00 H new ATOM 0 HH TYR A 16 0.430 5.406 -2.491 1.00 0.00 H new ATOM 240 N GLN A 17 -0.944 -2.132 -5.306 1.00 0.00 N ATOM 241 CA GLN A 17 0.154 -2.999 -4.912 1.00 0.00 C ATOM 242 C GLN A 17 0.729 -2.549 -3.568 1.00 0.00 C ATOM 243 O GLN A 17 1.835 -2.941 -3.200 1.00 0.00 O ATOM 244 CB GLN A 17 1.240 -3.032 -5.990 1.00 0.00 C ATOM 245 CG GLN A 17 1.945 -4.390 -6.016 1.00 0.00 C ATOM 246 CD GLN A 17 3.457 -4.225 -5.851 1.00 0.00 C ATOM 247 OE1 GLN A 17 4.027 -3.181 -6.120 1.00 0.00 O ATOM 248 NE2 GLN A 17 4.072 -5.312 -5.393 1.00 0.00 N ATOM 0 H GLN A 17 -1.815 -2.618 -5.520 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.231 -4.013 -4.799 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.796 -2.830 -6.965 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.969 -2.243 -5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.555 -5.022 -5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.731 -4.897 -6.957 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.534 -6.154 -5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.081 -5.304 -5.247 1.00 0.00 H new ATOM 257 N GLN A 18 -0.048 -1.733 -2.871 1.00 0.00 N ATOM 258 CA GLN A 18 0.370 -1.226 -1.576 1.00 0.00 C ATOM 259 C GLN A 18 1.860 -0.878 -1.598 1.00 0.00 C ATOM 260 O GLN A 18 2.635 -1.398 -0.798 1.00 0.00 O ATOM 261 CB GLN A 18 0.059 -2.232 -0.466 1.00 0.00 C ATOM 262 CG GLN A 18 0.300 -1.619 0.914 1.00 0.00 C ATOM 263 CD GLN A 18 -1.021 -1.225 1.578 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.098 -1.414 1.036 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.879 -0.668 2.777 1.00 0.00 N ATOM 0 H GLN A 18 -0.965 -1.410 -3.179 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.193 -0.317 -1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.978 -2.558 -0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.682 -3.118 -0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.830 -2.333 1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.939 -0.741 0.819 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.052 -0.539 3.172 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.701 -0.370 3.301 1.00 0.00 H new ATOM 274 N HIS A 19 2.215 0.003 -2.523 1.00 0.00 N ATOM 275 CA HIS A 19 3.598 0.427 -2.659 1.00 0.00 C ATOM 276 C HIS A 19 4.463 -0.766 -3.068 1.00 0.00 C ATOM 277 O HIS A 19 4.829 -0.902 -4.233 1.00 0.00 O ATOM 278 CB HIS A 19 4.088 1.104 -1.377 1.00 0.00 C ATOM 279 CG HIS A 19 4.818 2.405 -1.610 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.998 2.729 -0.963 1.00 0.00 N ATOM 281 CD2 HIS A 19 4.525 3.458 -2.426 1.00 0.00 C ATOM 282 CE1 HIS A 19 6.387 3.926 -1.376 1.00 0.00 C ATOM 283 NE2 HIS A 19 5.473 4.376 -2.283 1.00 0.00 N ATOM 0 H HIS A 19 1.569 0.434 -3.185 1.00 0.00 H new ATOM 0 HA HIS A 19 3.677 1.175 -3.448 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.233 1.290 -0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.749 0.419 -0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.667 3.532 -3.078 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.272 4.453 -1.052 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.512 5.271 -2.771 1.00 0.00 H new ATOM 291 N GLY A 20 4.765 -1.601 -2.084 1.00 0.00 N ATOM 292 CA GLY A 20 5.580 -2.779 -2.326 1.00 0.00 C ATOM 293 C GLY A 20 6.390 -3.150 -1.083 1.00 0.00 C ATOM 294 O GLY A 20 6.264 -4.257 -0.562 1.00 0.00 O ATOM 0 H GLY A 20 4.460 -1.485 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.941 -3.615 -2.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.254 -2.593 -3.162 1.00 0.00 H new ATOM 298 N ARG A 21 7.206 -2.203 -0.642 1.00 0.00 N ATOM 299 CA ARG A 21 8.036 -2.415 0.530 1.00 0.00 C ATOM 300 C ARG A 21 9.094 -3.484 0.245 1.00 0.00 C ATOM 301 O ARG A 21 8.815 -4.474 -0.430 1.00 0.00 O ATOM 302 CB ARG A 21 7.194 -2.850 1.731 1.00 0.00 C ATOM 303 CG ARG A 21 7.080 -1.721 2.758 1.00 0.00 C ATOM 304 CD ARG A 21 5.802 -1.861 3.586 1.00 0.00 C ATOM 305 NE ARG A 21 5.900 -1.036 4.811 1.00 0.00 N ATOM 306 CZ ARG A 21 4.985 -1.044 5.805 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.895 -1.836 5.725 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.174 -0.266 6.855 1.00 0.00 N ATOM 0 H ARG A 21 7.309 -1.286 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 21 8.523 -1.469 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.199 -3.143 1.395 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.644 -3.726 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.948 -1.735 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.083 -0.758 2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.940 -1.549 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.644 -2.906 3.853 1.00 0.00 H new ATOM 0 HE ARG A 21 6.709 -0.423 4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.758 -2.434 4.910 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.209 -1.837 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.001 0.329 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.493 -0.260 7.614 1.00 0.00 H new ATOM 321 N ALA A 22 10.286 -3.247 0.771 1.00 0.00 N ATOM 322 CA ALA A 22 11.387 -4.177 0.581 1.00 0.00 C ATOM 323 C ALA A 22 12.033 -4.478 1.934 1.00 0.00 C ATOM 324 O ALA A 22 12.088 -3.612 2.807 1.00 0.00 O ATOM 325 CB ALA A 22 12.380 -3.593 -0.424 1.00 0.00 C ATOM 0 H ALA A 22 10.514 -2.424 1.329 1.00 0.00 H new ATOM 0 HA ALA A 22 11.027 -5.121 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.206 -4.290 -0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.878 -3.426 -1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.766 -2.646 -0.046 1.00 0.00 H new ATOM 331 N LEU A 23 12.508 -5.708 2.068 1.00 0.00 N ATOM 332 CA LEU A 23 13.150 -6.133 3.300 1.00 0.00 C ATOM 333 C LEU A 23 14.646 -6.337 3.047 1.00 0.00 C ATOM 334 O LEU A 23 15.104 -7.467 2.891 1.00 0.00 O ATOM 335 CB LEU A 23 12.449 -7.367 3.869 1.00 0.00 C ATOM 336 CG LEU A 23 12.571 -8.649 3.043 1.00 0.00 C ATOM 337 CD1 LEU A 23 13.321 -9.733 3.820 1.00 0.00 C ATOM 338 CD2 LEU A 23 11.197 -9.129 2.571 1.00 0.00 C ATOM 0 H LEU A 23 12.461 -6.424 1.343 1.00 0.00 H new ATOM 0 HA LEU A 23 13.058 -5.361 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.849 -7.561 4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.391 -7.136 3.990 1.00 0.00 H new ATOM 0 HG LEU A 23 13.159 -8.427 2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.394 -10.633 3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.322 -9.379 4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.782 -9.960 4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.312 -10.042 1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.565 -9.329 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.735 -8.358 1.954 1.00 0.00 H new HETATM 350 N NH2 A 224 15.364 -5.223 3.014 1.00 0.00 N TER 353 NH2 A 224