USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 215 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 Single : A 152 SER OG : rot 180:sc= 0 USER MOD Single : A 169 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 173 GLN : amide:sc= -1.33! K(o=-1.3!,f=-0.0092) USER MOD Single : A 181 GLN : amide:sc= 0.0143 X(o=0.014,f=0) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -5.875 6.377 -18.804 1.00 0.00 N ATOM 2 CA GLY A 149 -5.166 5.142 -19.079 1.00 0.00 C ATOM 3 C GLY A 149 -4.800 4.480 -17.793 1.00 0.00 C ATOM 4 O GLY A 149 -5.565 4.574 -16.834 1.00 0.00 O ATOM 0 HA2 GLY A 149 -5.790 4.478 -19.677 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -4.269 5.348 -19.662 1.00 0.00 H new ATOM 10 N PRO A 150 -3.646 3.805 -17.717 1.00 0.00 N ATOM 11 CA PRO A 150 -3.223 3.139 -16.505 1.00 0.00 C ATOM 12 C PRO A 150 -2.730 4.128 -15.444 1.00 0.00 C ATOM 13 O PRO A 150 -3.223 4.136 -14.322 1.00 0.00 O ATOM 14 CB PRO A 150 -2.073 2.221 -16.958 1.00 0.00 C ATOM 15 CG PRO A 150 -2.036 2.319 -18.449 1.00 0.00 C ATOM 16 CD PRO A 150 -2.686 3.616 -18.806 1.00 0.00 C ATOM 0 HA PRO A 150 -4.046 2.598 -16.039 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -1.125 2.537 -16.522 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -2.244 1.193 -16.638 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -1.010 2.286 -18.814 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -2.564 1.482 -18.906 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -1.964 4.431 -18.855 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -3.179 3.568 -19.777 1.00 0.00 H new ATOM 24 N GLY A 151 -1.769 4.963 -15.802 1.00 0.00 N ATOM 25 CA GLY A 151 -1.201 5.891 -14.847 1.00 0.00 C ATOM 26 C GLY A 151 -0.496 5.149 -13.728 1.00 0.00 C ATOM 27 O GLY A 151 0.518 4.498 -13.948 1.00 0.00 O ATOM 0 H GLY A 151 -1.370 5.015 -16.739 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -0.496 6.553 -15.351 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -1.988 6.520 -14.432 1.00 0.00 H new ATOM 31 N SER A 152 -1.080 5.161 -12.561 1.00 0.00 N ATOM 32 CA SER A 152 -0.519 4.491 -11.409 1.00 0.00 C ATOM 33 C SER A 152 -0.868 2.991 -11.442 1.00 0.00 C ATOM 34 O SER A 152 -0.429 2.215 -10.603 1.00 0.00 O ATOM 35 CB SER A 152 -1.057 5.141 -10.153 1.00 0.00 C ATOM 36 OG SER A 152 -0.851 6.552 -10.191 1.00 0.00 O ATOM 0 H SER A 152 -1.963 5.637 -12.377 1.00 0.00 H new ATOM 0 HA SER A 152 0.567 4.581 -11.422 1.00 0.00 H new ATOM 0 HB2 SER A 152 -2.121 4.926 -10.053 1.00 0.00 H new ATOM 0 HB3 SER A 152 -0.562 4.719 -9.278 1.00 0.00 H new ATOM 0 HG SER A 152 -1.206 6.957 -9.372 1.00 0.00 H new ATOM 42 N GLU A 153 -1.673 2.610 -12.417 1.00 0.00 N ATOM 43 CA GLU A 153 -2.052 1.222 -12.652 1.00 0.00 C ATOM 44 C GLU A 153 -1.009 0.545 -13.549 1.00 0.00 C ATOM 45 O GLU A 153 -1.090 -0.643 -13.831 1.00 0.00 O ATOM 46 CB GLU A 153 -3.454 1.160 -13.283 1.00 0.00 C ATOM 47 CG GLU A 153 -4.546 1.730 -12.383 1.00 0.00 C ATOM 48 CD GLU A 153 -5.882 1.937 -13.077 1.00 0.00 C ATOM 49 OE1 GLU A 153 -6.624 0.962 -13.289 1.00 0.00 O ATOM 50 OE2 GLU A 153 -6.239 3.100 -13.361 1.00 0.00 O ATOM 0 H GLU A 153 -2.090 3.263 -13.080 1.00 0.00 H new ATOM 0 HA GLU A 153 -2.085 0.687 -11.703 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -3.446 1.709 -14.225 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -3.693 0.123 -13.520 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -4.690 1.059 -11.536 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -4.207 2.684 -11.980 1.00 0.00 H new ATOM 57 N ASP A 154 -0.039 1.338 -14.015 1.00 0.00 N ATOM 58 CA ASP A 154 1.030 0.834 -14.881 1.00 0.00 C ATOM 59 C ASP A 154 2.134 0.154 -14.084 1.00 0.00 C ATOM 60 O ASP A 154 2.385 -1.041 -14.245 1.00 0.00 O ATOM 61 CB ASP A 154 1.633 1.960 -15.732 1.00 0.00 C ATOM 62 CG ASP A 154 2.883 1.527 -16.480 1.00 0.00 C ATOM 63 OD1 ASP A 154 2.766 0.915 -17.552 1.00 0.00 O ATOM 64 OD2 ASP A 154 3.999 1.802 -15.999 1.00 0.00 O ATOM 0 H ASP A 154 0.027 2.334 -13.806 1.00 0.00 H new ATOM 0 HA ASP A 154 0.574 0.094 -15.538 1.00 0.00 H new ATOM 0 HB2 ASP A 154 0.888 2.307 -16.448 1.00 0.00 H new ATOM 0 HB3 ASP A 154 1.875 2.806 -15.089 1.00 0.00 H new ATOM 69 N ASP A 155 2.792 0.914 -13.232 1.00 0.00 N ATOM 70 CA ASP A 155 3.922 0.390 -12.456 1.00 0.00 C ATOM 71 C ASP A 155 3.452 -0.319 -11.206 1.00 0.00 C ATOM 72 O ASP A 155 4.140 -1.192 -10.662 1.00 0.00 O ATOM 73 CB ASP A 155 4.879 1.527 -12.070 1.00 0.00 C ATOM 74 CG ASP A 155 6.076 1.046 -11.266 1.00 0.00 C ATOM 75 OD1 ASP A 155 7.107 0.681 -11.866 1.00 0.00 O ATOM 76 OD2 ASP A 155 6.024 1.040 -10.015 1.00 0.00 O ATOM 0 H ASP A 155 2.573 1.894 -13.053 1.00 0.00 H new ATOM 0 HA ASP A 155 4.446 -0.330 -13.085 1.00 0.00 H new ATOM 0 HB2 ASP A 155 5.231 2.022 -12.975 1.00 0.00 H new ATOM 0 HB3 ASP A 155 4.334 2.272 -11.490 1.00 0.00 H new ATOM 81 N ASP A 156 2.266 -0.009 -10.787 1.00 0.00 N ATOM 82 CA ASP A 156 1.760 -0.518 -9.561 1.00 0.00 C ATOM 83 C ASP A 156 0.386 -1.023 -9.845 1.00 0.00 C ATOM 84 O ASP A 156 -0.075 -0.915 -10.974 1.00 0.00 O ATOM 85 CB ASP A 156 1.689 0.563 -8.519 1.00 0.00 C ATOM 86 CG ASP A 156 1.818 0.021 -7.133 1.00 0.00 C ATOM 87 OD1 ASP A 156 0.817 -0.441 -6.574 1.00 0.00 O ATOM 88 OD2 ASP A 156 2.934 0.031 -6.571 1.00 0.00 O ATOM 0 H ASP A 156 1.624 0.605 -11.289 1.00 0.00 H new ATOM 0 HA ASP A 156 2.411 -1.304 -9.178 1.00 0.00 H new ATOM 0 HB2 ASP A 156 2.481 1.290 -8.698 1.00 0.00 H new ATOM 0 HB3 ASP A 156 0.742 1.094 -8.613 1.00 0.00 H new ATOM 93 N ILE A 157 -0.294 -1.508 -8.852 1.00 0.00 N ATOM 94 CA ILE A 157 -1.548 -2.183 -9.065 1.00 0.00 C ATOM 95 C ILE A 157 -2.517 -1.906 -7.920 1.00 0.00 C ATOM 96 O ILE A 157 -3.582 -1.335 -8.127 1.00 0.00 O ATOM 97 CB ILE A 157 -1.290 -3.708 -9.177 1.00 0.00 C ATOM 98 CG1 ILE A 157 -0.463 -4.066 -10.439 1.00 0.00 C ATOM 99 CG2 ILE A 157 -2.590 -4.525 -9.128 1.00 0.00 C ATOM 100 CD1 ILE A 157 -1.208 -3.887 -11.757 1.00 0.00 C ATOM 0 H ILE A 157 -0.003 -1.451 -7.876 1.00 0.00 H new ATOM 0 HA ILE A 157 -1.996 -1.812 -9.987 1.00 0.00 H new ATOM 0 HB ILE A 157 -0.699 -3.980 -8.302 1.00 0.00 H new ATOM 0 HG12 ILE A 157 0.434 -3.447 -10.457 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -0.134 -5.102 -10.360 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -2.356 -5.586 -9.210 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -3.102 -4.338 -8.184 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -3.236 -4.231 -9.955 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -0.554 -4.160 -12.585 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -2.091 -4.526 -11.766 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -1.513 -2.846 -11.864 1.00 0.00 H new ATOM 112 N ASP A 158 -2.152 -2.301 -6.721 1.00 0.00 N ATOM 113 CA ASP A 158 -3.052 -2.144 -5.597 1.00 0.00 C ATOM 114 C ASP A 158 -2.911 -0.785 -4.959 1.00 0.00 C ATOM 115 O ASP A 158 -1.848 -0.403 -4.493 1.00 0.00 O ATOM 116 CB ASP A 158 -2.916 -3.277 -4.540 1.00 0.00 C ATOM 117 CG ASP A 158 -1.563 -3.349 -3.847 1.00 0.00 C ATOM 118 OD1 ASP A 158 -0.639 -3.997 -4.386 1.00 0.00 O ATOM 119 OD2 ASP A 158 -1.395 -2.779 -2.754 1.00 0.00 O ATOM 0 H ASP A 158 -1.252 -2.727 -6.499 1.00 0.00 H new ATOM 0 HA ASP A 158 -4.059 -2.225 -6.007 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -3.689 -3.142 -3.783 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -3.110 -4.233 -5.027 1.00 0.00 H new ATOM 124 N LEU A 159 -3.959 -0.030 -5.036 1.00 0.00 N ATOM 125 CA LEU A 159 -4.030 1.230 -4.348 1.00 0.00 C ATOM 126 C LEU A 159 -4.978 1.024 -3.179 1.00 0.00 C ATOM 127 O LEU A 159 -4.658 1.312 -2.028 1.00 0.00 O ATOM 128 CB LEU A 159 -4.559 2.329 -5.278 1.00 0.00 C ATOM 129 CG LEU A 159 -4.503 3.757 -4.732 1.00 0.00 C ATOM 130 CD1 LEU A 159 -3.064 4.211 -4.568 1.00 0.00 C ATOM 131 CD2 LEU A 159 -5.261 4.704 -5.640 1.00 0.00 C ATOM 0 H LEU A 159 -4.792 -0.264 -5.576 1.00 0.00 H new ATOM 0 HA LEU A 159 -3.044 1.547 -4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -3.991 2.295 -6.208 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -5.594 2.098 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 159 -4.979 3.768 -3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -3.046 5.229 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -2.550 3.547 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -2.561 4.183 -5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -5.210 5.715 -5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -4.816 4.688 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -6.303 4.391 -5.704 1.00 0.00 H new ATOM 143 N PHE A 160 -6.148 0.514 -3.502 1.00 0.00 N ATOM 144 CA PHE A 160 -7.142 0.131 -2.513 1.00 0.00 C ATOM 145 C PHE A 160 -7.537 -1.322 -2.724 1.00 0.00 C ATOM 146 O PHE A 160 -7.936 -2.023 -1.782 1.00 0.00 O ATOM 147 CB PHE A 160 -8.383 1.029 -2.595 1.00 0.00 C ATOM 148 CG PHE A 160 -8.105 2.465 -2.279 1.00 0.00 C ATOM 149 CD1 PHE A 160 -7.875 2.856 -0.975 1.00 0.00 C ATOM 150 CD2 PHE A 160 -8.054 3.416 -3.279 1.00 0.00 C ATOM 151 CE1 PHE A 160 -7.603 4.167 -0.669 1.00 0.00 C ATOM 152 CE2 PHE A 160 -7.780 4.733 -2.979 1.00 0.00 C ATOM 153 CZ PHE A 160 -7.554 5.108 -1.670 1.00 0.00 C ATOM 0 H PHE A 160 -6.441 0.351 -4.465 1.00 0.00 H new ATOM 0 HA PHE A 160 -6.705 0.252 -1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -8.805 0.961 -3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -9.139 0.654 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -7.909 2.121 -0.185 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -8.230 3.125 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -7.428 4.458 0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -7.742 5.471 -3.767 1.00 0.00 H new ATOM 0 HZ PHE A 160 -7.339 6.139 -1.432 1.00 0.00 H new ATOM 237 N GLU A 167 -10.189 -10.193 -4.010 1.00 0.00 N ATOM 238 CA GLU A 167 -8.984 -10.144 -4.785 1.00 0.00 C ATOM 239 C GLU A 167 -7.832 -10.844 -4.036 1.00 0.00 C ATOM 240 O GLU A 167 -6.656 -10.539 -4.240 1.00 0.00 O ATOM 241 CB GLU A 167 -8.702 -8.690 -4.910 1.00 0.00 C ATOM 242 CG GLU A 167 -7.579 -8.303 -5.814 1.00 0.00 C ATOM 243 CD GLU A 167 -7.517 -6.822 -5.941 1.00 0.00 C ATOM 244 OE1 GLU A 167 -7.225 -6.147 -4.935 1.00 0.00 O ATOM 245 OE2 GLU A 167 -7.863 -6.301 -7.020 1.00 0.00 O ATOM 0 HA GLU A 167 -9.082 -10.645 -5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -9.608 -8.196 -5.261 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -8.490 -8.297 -3.916 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -6.636 -8.682 -5.420 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.719 -8.755 -6.796 1.00 0.00 H new ATOM 252 N ASP A 168 -8.183 -11.797 -3.198 1.00 0.00 N ATOM 253 CA ASP A 168 -7.206 -12.572 -2.397 1.00 0.00 C ATOM 254 C ASP A 168 -6.106 -13.167 -3.286 1.00 0.00 C ATOM 255 O ASP A 168 -4.956 -13.313 -2.867 1.00 0.00 O ATOM 256 CB ASP A 168 -7.895 -13.663 -1.583 1.00 0.00 C ATOM 257 CG ASP A 168 -6.935 -14.407 -0.680 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.529 -13.860 0.371 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.583 -15.567 -0.984 1.00 0.00 O ATOM 0 H ASP A 168 -9.153 -12.071 -3.039 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.736 -11.880 -1.698 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.685 -13.217 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.373 -14.370 -2.261 1.00 0.00 H new ATOM 264 N LYS A 169 -6.483 -13.470 -4.532 1.00 0.00 N ATOM 265 CA LYS A 169 -5.556 -13.873 -5.585 1.00 0.00 C ATOM 266 C LYS A 169 -4.356 -12.906 -5.670 1.00 0.00 C ATOM 267 O LYS A 169 -3.212 -13.314 -5.515 1.00 0.00 O ATOM 268 CB LYS A 169 -6.279 -13.928 -6.953 1.00 0.00 C ATOM 269 CG LYS A 169 -7.209 -12.727 -7.239 1.00 0.00 C ATOM 270 CD LYS A 169 -7.552 -12.563 -8.702 1.00 0.00 C ATOM 271 CE LYS A 169 -6.305 -12.324 -9.556 1.00 0.00 C ATOM 272 NZ LYS A 169 -6.623 -12.115 -10.983 1.00 0.00 N ATOM 0 H LYS A 169 -7.456 -13.441 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.184 -14.867 -5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.530 -13.987 -7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.866 -14.845 -7.002 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.131 -12.848 -6.670 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -6.731 -11.815 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -8.069 -13.455 -9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.240 -11.726 -8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -5.771 -11.453 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.634 -13.177 -9.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -5.743 -11.958 -11.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -7.109 -12.955 -11.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.241 -11.285 -11.083 1.00 0.00 H new ATOM 286 N GLU A 170 -4.631 -11.623 -5.851 1.00 0.00 N ATOM 287 CA GLU A 170 -3.595 -10.638 -5.963 1.00 0.00 C ATOM 288 C GLU A 170 -3.104 -10.204 -4.639 1.00 0.00 C ATOM 289 O GLU A 170 -1.988 -9.760 -4.535 1.00 0.00 O ATOM 290 CB GLU A 170 -4.003 -9.475 -6.835 1.00 0.00 C ATOM 291 CG GLU A 170 -3.695 -9.731 -8.283 1.00 0.00 C ATOM 292 CD GLU A 170 -4.477 -8.858 -9.225 1.00 0.00 C ATOM 293 OE1 GLU A 170 -5.702 -9.083 -9.391 1.00 0.00 O ATOM 294 OE2 GLU A 170 -3.888 -7.939 -9.830 1.00 0.00 O ATOM 0 H GLU A 170 -5.577 -11.249 -5.923 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.756 -11.117 -6.467 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.071 -9.289 -6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.484 -8.574 -6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.630 -9.573 -8.453 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -3.903 -10.776 -8.511 1.00 0.00 H new ATOM 301 N ALA A 171 -3.924 -10.359 -3.619 1.00 0.00 N ATOM 302 CA ALA A 171 -3.493 -10.081 -2.270 1.00 0.00 C ATOM 303 C ALA A 171 -2.260 -10.920 -1.976 1.00 0.00 C ATOM 304 O ALA A 171 -1.268 -10.405 -1.510 1.00 0.00 O ATOM 305 CB ALA A 171 -4.600 -10.375 -1.269 1.00 0.00 C ATOM 0 H ALA A 171 -4.890 -10.676 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.250 -9.023 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -4.247 -10.156 -0.261 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.467 -9.753 -1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.881 -11.426 -1.335 1.00 0.00 H new ATOM 311 N ALA A 172 -2.327 -12.194 -2.334 1.00 0.00 N ATOM 312 CA ALA A 172 -1.221 -13.116 -2.187 1.00 0.00 C ATOM 313 C ALA A 172 -0.155 -12.876 -3.253 1.00 0.00 C ATOM 314 O ALA A 172 1.001 -12.660 -2.911 1.00 0.00 O ATOM 315 CB ALA A 172 -1.717 -14.556 -2.237 1.00 0.00 C ATOM 0 H ALA A 172 -3.162 -12.617 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.764 -12.940 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.872 -15.236 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.428 -14.724 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.206 -14.739 -3.194 1.00 0.00 H new ATOM 321 N GLN A 173 -0.557 -12.877 -4.540 1.00 0.00 N ATOM 322 CA GLN A 173 0.378 -12.713 -5.656 1.00 0.00 C ATOM 323 C GLN A 173 1.202 -11.450 -5.554 1.00 0.00 C ATOM 324 O GLN A 173 2.413 -11.521 -5.504 1.00 0.00 O ATOM 325 CB GLN A 173 -0.327 -12.740 -6.995 1.00 0.00 C ATOM 326 CG GLN A 173 -0.859 -14.097 -7.416 1.00 0.00 C ATOM 327 CD GLN A 173 -1.507 -14.063 -8.791 1.00 0.00 C ATOM 328 OE1 GLN A 173 -2.441 -14.813 -9.078 1.00 0.00 O ATOM 329 NE2 GLN A 173 -1.013 -13.218 -9.652 1.00 0.00 N ATOM 0 H GLN A 173 -1.529 -12.991 -4.826 1.00 0.00 H new ATOM 0 HA GLN A 173 1.053 -13.566 -5.589 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.158 -12.035 -6.965 1.00 0.00 H new ATOM 0 HB3 GLN A 173 0.365 -12.385 -7.759 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -0.043 -14.819 -7.420 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.587 -14.443 -6.682 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -0.239 -12.610 -9.384 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -1.400 -13.165 -10.594 1.00 0.00 H new ATOM 338 N LEU A 174 0.543 -10.298 -5.519 1.00 0.00 N ATOM 339 CA LEU A 174 1.251 -9.015 -5.403 1.00 0.00 C ATOM 340 C LEU A 174 2.151 -9.012 -4.190 1.00 0.00 C ATOM 341 O LEU A 174 3.311 -8.658 -4.288 1.00 0.00 O ATOM 342 CB LEU A 174 0.272 -7.866 -5.313 1.00 0.00 C ATOM 343 CG LEU A 174 -0.679 -7.732 -6.492 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.681 -6.621 -6.239 1.00 0.00 C ATOM 345 CD2 LEU A 174 0.079 -7.481 -7.790 1.00 0.00 C ATOM 0 H LEU A 174 -0.473 -10.219 -5.568 1.00 0.00 H new ATOM 0 HA LEU A 174 1.860 -8.888 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.317 -7.982 -4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.834 -6.938 -5.213 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.217 -8.674 -6.597 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.355 -6.537 -7.092 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.257 -6.848 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.152 -5.678 -6.101 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -0.629 -7.390 -8.613 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.654 -6.559 -7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.755 -8.314 -7.983 1.00 0.00 H new ATOM 357 N ARG A 175 1.597 -9.432 -3.063 1.00 0.00 N ATOM 358 CA ARG A 175 2.353 -9.581 -1.799 1.00 0.00 C ATOM 359 C ARG A 175 3.671 -10.334 -2.010 1.00 0.00 C ATOM 360 O ARG A 175 4.760 -9.787 -1.761 1.00 0.00 O ATOM 361 CB ARG A 175 1.487 -10.329 -0.787 1.00 0.00 C ATOM 362 CG ARG A 175 2.173 -10.865 0.458 1.00 0.00 C ATOM 363 CD ARG A 175 1.190 -11.721 1.233 1.00 0.00 C ATOM 364 NE ARG A 175 1.793 -12.417 2.371 1.00 0.00 N ATOM 365 CZ ARG A 175 1.155 -13.324 3.131 1.00 0.00 C ATOM 366 NH1 ARG A 175 -0.147 -13.535 2.965 1.00 0.00 N ATOM 367 NH2 ARG A 175 1.815 -13.997 4.066 1.00 0.00 N ATOM 0 H ARG A 175 0.611 -9.683 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 175 2.599 -8.586 -1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.687 -9.661 -0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.017 -11.168 -1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.048 -11.453 0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.525 -10.041 1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.376 -11.091 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 175 0.750 -12.456 0.559 1.00 0.00 H new ATOM 0 HE ARG A 175 2.762 -12.199 2.603 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -0.663 -13.008 2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -0.630 -14.223 3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 175 2.810 -13.827 4.210 1.00 0.00 H new ATOM 0 HH22 ARG A 175 1.327 -14.684 4.640 1.00 0.00 H new ATOM 381 N GLU A 176 3.572 -11.549 -2.515 1.00 0.00 N ATOM 382 CA GLU A 176 4.725 -12.393 -2.664 1.00 0.00 C ATOM 383 C GLU A 176 5.656 -11.919 -3.779 1.00 0.00 C ATOM 384 O GLU A 176 6.879 -11.900 -3.620 1.00 0.00 O ATOM 385 CB GLU A 176 4.328 -13.850 -2.841 1.00 0.00 C ATOM 386 CG GLU A 176 3.486 -14.157 -4.055 1.00 0.00 C ATOM 387 CD GLU A 176 3.320 -15.622 -4.258 1.00 0.00 C ATOM 388 OE1 GLU A 176 4.265 -16.264 -4.761 1.00 0.00 O ATOM 389 OE2 GLU A 176 2.272 -16.181 -3.907 1.00 0.00 O ATOM 0 H GLU A 176 2.697 -11.968 -2.828 1.00 0.00 H new ATOM 0 HA GLU A 176 5.293 -12.317 -1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 176 5.236 -14.451 -2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.782 -14.169 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.506 -13.692 -3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 176 3.949 -13.718 -4.939 1.00 0.00 H new ATOM 396 N GLU A 177 5.087 -11.486 -4.877 1.00 0.00 N ATOM 397 CA GLU A 177 5.874 -11.017 -5.996 1.00 0.00 C ATOM 398 C GLU A 177 6.629 -9.739 -5.672 1.00 0.00 C ATOM 399 O GLU A 177 7.771 -9.564 -6.103 1.00 0.00 O ATOM 400 CB GLU A 177 5.045 -10.871 -7.265 1.00 0.00 C ATOM 401 CG GLU A 177 4.561 -12.199 -7.822 1.00 0.00 C ATOM 402 CD GLU A 177 3.840 -12.045 -9.128 1.00 0.00 C ATOM 403 OE1 GLU A 177 4.474 -11.591 -10.107 1.00 0.00 O ATOM 404 OE2 GLU A 177 2.648 -12.415 -9.221 1.00 0.00 O ATOM 0 H GLU A 177 4.078 -11.448 -5.022 1.00 0.00 H new ATOM 0 HA GLU A 177 6.619 -11.789 -6.190 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.184 -10.236 -7.057 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.640 -10.362 -8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 177 5.413 -12.865 -7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.898 -12.673 -7.098 1.00 0.00 H new ATOM 411 N ARG A 178 6.026 -8.851 -4.895 1.00 0.00 N ATOM 412 CA ARG A 178 6.720 -7.632 -4.516 1.00 0.00 C ATOM 413 C ARG A 178 7.855 -7.938 -3.556 1.00 0.00 C ATOM 414 O ARG A 178 8.922 -7.327 -3.652 1.00 0.00 O ATOM 415 CB ARG A 178 5.817 -6.569 -3.898 1.00 0.00 C ATOM 416 CG ARG A 178 4.701 -6.029 -4.777 1.00 0.00 C ATOM 417 CD ARG A 178 4.085 -4.821 -4.104 1.00 0.00 C ATOM 418 NE ARG A 178 2.811 -4.382 -4.689 1.00 0.00 N ATOM 419 CZ ARG A 178 2.605 -3.193 -5.261 1.00 0.00 C ATOM 420 NH1 ARG A 178 3.625 -2.488 -5.739 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.376 -2.747 -5.413 1.00 0.00 N ATOM 0 H ARG A 178 5.081 -8.948 -4.523 1.00 0.00 H new ATOM 0 HA ARG A 178 7.106 -7.219 -5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.369 -6.985 -2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.441 -5.731 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.092 -5.755 -5.757 1.00 0.00 H new ATOM 0 HG3 ARG A 178 3.944 -6.797 -4.939 1.00 0.00 H new ATOM 0 HD2 ARG A 178 3.927 -5.049 -3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 178 4.795 -3.995 -4.148 1.00 0.00 H new ATOM 0 HE ARG A 178 2.026 -5.033 -4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 178 4.575 -2.854 -5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 178 3.458 -1.581 -6.174 1.00 0.00 H new ATOM 0 HH21 ARG A 178 0.587 -3.309 -5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 178 1.213 -1.840 -5.849 1.00 0.00 H new ATOM 435 N LEU A 179 7.646 -8.892 -2.637 1.00 0.00 N ATOM 436 CA LEU A 179 8.701 -9.243 -1.695 1.00 0.00 C ATOM 437 C LEU A 179 9.824 -9.998 -2.389 1.00 0.00 C ATOM 438 O LEU A 179 10.989 -9.860 -2.019 1.00 0.00 O ATOM 439 CB LEU A 179 8.169 -9.955 -0.409 1.00 0.00 C ATOM 440 CG LEU A 179 7.460 -11.316 -0.535 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.443 -12.470 -0.715 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.555 -11.558 0.659 1.00 0.00 C ATOM 0 H LEU A 179 6.778 -9.418 -2.532 1.00 0.00 H new ATOM 0 HA LEU A 179 9.129 -8.310 -1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.016 -10.089 0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.477 -9.270 0.081 1.00 0.00 H new ATOM 0 HG LEU A 179 6.849 -11.278 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.893 -13.407 -0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.029 -12.311 -1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.110 -12.517 0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.063 -12.525 0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.149 -11.552 1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.803 -10.771 0.711 1.00 0.00 H new ATOM 454 N ARG A 180 9.477 -10.773 -3.419 1.00 0.00 N ATOM 455 CA ARG A 180 10.489 -11.453 -4.201 1.00 0.00 C ATOM 456 C ARG A 180 11.364 -10.431 -4.925 1.00 0.00 C ATOM 457 O ARG A 180 12.591 -10.512 -4.879 1.00 0.00 O ATOM 458 CB ARG A 180 9.901 -12.420 -5.232 1.00 0.00 C ATOM 459 CG ARG A 180 11.007 -13.059 -6.042 1.00 0.00 C ATOM 460 CD ARG A 180 10.544 -13.828 -7.244 1.00 0.00 C ATOM 461 NE ARG A 180 11.720 -14.192 -8.025 1.00 0.00 N ATOM 462 CZ ARG A 180 11.779 -14.348 -9.342 1.00 0.00 C ATOM 463 NH1 ARG A 180 10.668 -14.435 -10.057 1.00 0.00 N ATOM 464 NH2 ARG A 180 12.973 -14.443 -9.932 1.00 0.00 N ATOM 0 H ARG A 180 8.517 -10.938 -3.721 1.00 0.00 H new ATOM 0 HA ARG A 180 11.080 -12.040 -3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.319 -13.191 -4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.218 -11.886 -5.893 1.00 0.00 H new ATOM 0 HG2 ARG A 180 11.695 -12.279 -6.370 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.571 -13.730 -5.394 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.998 -14.721 -6.939 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.861 -13.225 -7.842 1.00 0.00 H new ATOM 0 HE ARG A 180 12.586 -14.342 -7.507 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.760 -14.382 -9.596 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.721 -14.555 -11.069 1.00 0.00 H new ATOM 0 HH21 ARG A 180 13.824 -14.395 -9.372 1.00 0.00 H new ATOM 0 HH22 ARG A 180 13.034 -14.563 -10.943 1.00 0.00 H new ATOM 478 N GLN A 181 10.716 -9.464 -5.586 1.00 0.00 N ATOM 479 CA GLN A 181 11.426 -8.406 -6.306 1.00 0.00 C ATOM 480 C GLN A 181 12.299 -7.621 -5.349 1.00 0.00 C ATOM 481 O GLN A 181 13.429 -7.284 -5.659 1.00 0.00 O ATOM 482 CB GLN A 181 10.448 -7.468 -7.019 1.00 0.00 C ATOM 483 CG GLN A 181 9.677 -8.108 -8.163 1.00 0.00 C ATOM 484 CD GLN A 181 8.677 -7.153 -8.785 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.995 -6.416 -9.721 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.474 -7.161 -8.289 1.00 0.00 N ATOM 0 H GLN A 181 9.700 -9.395 -5.636 1.00 0.00 H new ATOM 0 HA GLN A 181 12.055 -8.875 -7.062 1.00 0.00 H new ATOM 0 HB2 GLN A 181 9.736 -7.083 -6.289 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.002 -6.612 -7.405 1.00 0.00 H new ATOM 0 HG2 GLN A 181 10.377 -8.446 -8.927 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.154 -8.991 -7.797 1.00 0.00 H new ATOM 0 HE21 GLN A 181 7.246 -7.784 -7.514 1.00 0.00 H new ATOM 0 HE22 GLN A 181 6.759 -6.544 -8.675 1.00 0.00 H new ATOM 495 N TYR A 182 11.757 -7.370 -4.177 1.00 0.00 N ATOM 496 CA TYR A 182 12.450 -6.695 -3.092 1.00 0.00 C ATOM 497 C TYR A 182 13.736 -7.454 -2.746 1.00 0.00 C ATOM 498 O TYR A 182 14.839 -6.900 -2.804 1.00 0.00 O ATOM 499 CB TYR A 182 11.498 -6.643 -1.876 1.00 0.00 C ATOM 500 CG TYR A 182 12.030 -5.990 -0.621 1.00 0.00 C ATOM 501 CD1 TYR A 182 11.910 -4.629 -0.427 1.00 0.00 C ATOM 502 CD2 TYR A 182 12.624 -6.746 0.385 1.00 0.00 C ATOM 503 CE1 TYR A 182 12.372 -4.028 0.726 1.00 0.00 C ATOM 504 CE2 TYR A 182 13.085 -6.154 1.542 1.00 0.00 C ATOM 505 CZ TYR A 182 12.957 -4.794 1.707 1.00 0.00 C ATOM 506 OH TYR A 182 13.412 -4.198 2.863 1.00 0.00 O ATOM 0 H TYR A 182 10.800 -7.634 -3.943 1.00 0.00 H new ATOM 0 HA TYR A 182 12.728 -5.682 -3.383 1.00 0.00 H new ATOM 0 HB2 TYR A 182 10.593 -6.115 -2.176 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.205 -7.664 -1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 182 11.446 -4.023 -1.191 1.00 0.00 H new ATOM 0 HD2 TYR A 182 12.726 -7.814 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 182 12.275 -2.960 0.858 1.00 0.00 H new ATOM 0 HE2 TYR A 182 13.544 -6.754 2.314 1.00 0.00 H new ATOM 0 HH TYR A 182 13.797 -4.879 3.453 1.00 0.00 H new ATOM 516 N ALA A 183 13.585 -8.727 -2.454 1.00 0.00 N ATOM 517 CA ALA A 183 14.688 -9.564 -2.059 1.00 0.00 C ATOM 518 C ALA A 183 15.726 -9.706 -3.169 1.00 0.00 C ATOM 519 O ALA A 183 16.880 -9.297 -2.997 1.00 0.00 O ATOM 520 CB ALA A 183 14.177 -10.927 -1.639 1.00 0.00 C ATOM 0 H ALA A 183 12.687 -9.210 -2.485 1.00 0.00 H new ATOM 0 HA ALA A 183 15.182 -9.084 -1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 183 15.017 -11.555 -1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.492 -10.816 -0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.654 -11.393 -2.474 1.00 0.00 H new