USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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= 0.00142 USER MOD Single : A 169 LYS NZ :NH3+ 142:sc= 0.814 (180deg=0.1) USER MOD Single : A 173 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 181 GLN : amide:sc= 0.916 K(o=0.92,f=0) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -2.319 9.823 -7.379 1.00 0.00 N ATOM 2 CA GLY A 149 -2.716 9.977 -8.774 1.00 0.00 C ATOM 3 C GLY A 149 -3.754 8.952 -9.131 1.00 0.00 C ATOM 4 O GLY A 149 -3.564 7.779 -8.820 1.00 0.00 O ATOM 0 HA2 GLY A 149 -3.111 10.979 -8.939 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -1.847 9.867 -9.422 1.00 0.00 H new ATOM 10 N PRO A 150 -4.884 9.341 -9.760 1.00 0.00 N ATOM 11 CA PRO A 150 -5.933 8.401 -10.121 1.00 0.00 C ATOM 12 C PRO A 150 -5.532 7.510 -11.299 1.00 0.00 C ATOM 13 O PRO A 150 -5.748 7.853 -12.469 1.00 0.00 O ATOM 14 CB PRO A 150 -7.140 9.285 -10.493 1.00 0.00 C ATOM 15 CG PRO A 150 -6.741 10.675 -10.122 1.00 0.00 C ATOM 16 CD PRO A 150 -5.242 10.707 -10.164 1.00 0.00 C ATOM 0 HA PRO A 150 -6.148 7.716 -9.301 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -7.368 9.212 -11.556 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -8.035 8.976 -9.953 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -7.165 11.400 -10.817 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -7.108 10.933 -9.129 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -4.869 10.947 -11.160 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -4.833 11.452 -9.482 1.00 0.00 H new ATOM 24 N GLY A 151 -4.887 6.419 -10.993 1.00 0.00 N ATOM 25 CA GLY A 151 -4.481 5.490 -12.011 1.00 0.00 C ATOM 26 C GLY A 151 -5.507 4.415 -12.167 1.00 0.00 C ATOM 27 O GLY A 151 -6.126 4.264 -13.226 1.00 0.00 O ATOM 0 H GLY A 151 -4.630 6.150 -10.043 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -4.345 6.013 -12.958 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -3.519 5.050 -11.749 1.00 0.00 H new ATOM 31 N SER A 152 -5.771 3.733 -11.078 1.00 0.00 N ATOM 32 CA SER A 152 -6.718 2.633 -11.048 1.00 0.00 C ATOM 33 C SER A 152 -8.135 3.162 -11.213 1.00 0.00 C ATOM 34 O SER A 152 -9.048 2.447 -11.570 1.00 0.00 O ATOM 35 CB SER A 152 -6.581 1.942 -9.714 1.00 0.00 C ATOM 36 OG SER A 152 -5.217 1.678 -9.448 1.00 0.00 O ATOM 0 H SER A 152 -5.333 3.924 -10.177 1.00 0.00 H new ATOM 0 HA SER A 152 -6.515 1.936 -11.861 1.00 0.00 H new ATOM 0 HB2 SER A 152 -7.000 2.567 -8.926 1.00 0.00 H new ATOM 0 HB3 SER A 152 -7.147 1.011 -9.717 1.00 0.00 H new ATOM 0 HG SER A 152 -5.134 1.231 -8.580 1.00 0.00 H new ATOM 42 N GLU A 153 -8.286 4.433 -10.967 1.00 0.00 N ATOM 43 CA GLU A 153 -9.557 5.096 -11.072 1.00 0.00 C ATOM 44 C GLU A 153 -9.817 5.547 -12.501 1.00 0.00 C ATOM 45 O GLU A 153 -10.899 6.019 -12.821 1.00 0.00 O ATOM 46 CB GLU A 153 -9.567 6.252 -10.113 1.00 0.00 C ATOM 47 CG GLU A 153 -9.323 5.794 -8.694 1.00 0.00 C ATOM 48 CD GLU A 153 -9.078 6.918 -7.756 1.00 0.00 C ATOM 49 OE1 GLU A 153 -10.054 7.430 -7.162 1.00 0.00 O ATOM 50 OE2 GLU A 153 -7.898 7.295 -7.580 1.00 0.00 O ATOM 0 H GLU A 153 -7.521 5.046 -10.684 1.00 0.00 H new ATOM 0 HA GLU A 153 -10.361 4.408 -10.812 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -8.801 6.972 -10.401 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -10.526 6.766 -10.171 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -10.184 5.222 -8.350 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -8.466 5.121 -8.678 1.00 0.00 H new ATOM 57 N ASP A 154 -8.818 5.397 -13.354 1.00 0.00 N ATOM 58 CA ASP A 154 -8.969 5.704 -14.772 1.00 0.00 C ATOM 59 C ASP A 154 -9.099 4.409 -15.544 1.00 0.00 C ATOM 60 O ASP A 154 -9.977 4.269 -16.397 1.00 0.00 O ATOM 61 CB ASP A 154 -7.784 6.522 -15.312 1.00 0.00 C ATOM 62 CG ASP A 154 -7.887 6.778 -16.815 1.00 0.00 C ATOM 63 OD1 ASP A 154 -8.532 7.779 -17.234 1.00 0.00 O ATOM 64 OD2 ASP A 154 -7.329 5.989 -17.604 1.00 0.00 O ATOM 0 H ASP A 154 -7.890 5.064 -13.092 1.00 0.00 H new ATOM 0 HA ASP A 154 -9.865 6.312 -14.898 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -7.736 7.476 -14.787 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -6.855 5.993 -15.099 1.00 0.00 H new ATOM 69 N ASP A 155 -8.241 3.452 -15.204 1.00 0.00 N ATOM 70 CA ASP A 155 -8.230 2.113 -15.839 1.00 0.00 C ATOM 71 C ASP A 155 -9.428 1.274 -15.420 1.00 0.00 C ATOM 72 O ASP A 155 -9.772 0.297 -16.087 1.00 0.00 O ATOM 73 CB ASP A 155 -6.960 1.321 -15.464 1.00 0.00 C ATOM 74 CG ASP A 155 -5.681 1.819 -16.088 1.00 0.00 C ATOM 75 OD1 ASP A 155 -5.037 2.724 -15.531 1.00 0.00 O ATOM 76 OD2 ASP A 155 -5.270 1.288 -17.132 1.00 0.00 O ATOM 0 H ASP A 155 -7.530 3.570 -14.483 1.00 0.00 H new ATOM 0 HA ASP A 155 -8.262 2.296 -16.913 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -6.847 1.340 -14.380 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -7.103 0.279 -15.752 1.00 0.00 H new ATOM 81 N ASP A 156 -10.068 1.660 -14.343 1.00 0.00 N ATOM 82 CA ASP A 156 -11.115 0.903 -13.745 1.00 0.00 C ATOM 83 C ASP A 156 -11.875 1.909 -12.910 1.00 0.00 C ATOM 84 O ASP A 156 -11.754 3.115 -13.158 1.00 0.00 O ATOM 85 CB ASP A 156 -10.512 -0.183 -12.827 1.00 0.00 C ATOM 86 CG ASP A 156 -11.451 -1.337 -12.537 1.00 0.00 C ATOM 87 OD1 ASP A 156 -12.421 -1.174 -11.754 1.00 0.00 O ATOM 88 OD2 ASP A 156 -11.231 -2.434 -13.079 1.00 0.00 O ATOM 0 H ASP A 156 -9.862 2.531 -13.854 1.00 0.00 H new ATOM 0 HA ASP A 156 -11.746 0.403 -14.480 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -9.606 -0.573 -13.290 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -10.216 0.277 -11.884 1.00 0.00 H new ATOM 93 N ILE A 157 -12.607 1.456 -11.953 1.00 0.00 N ATOM 94 CA ILE A 157 -13.415 2.295 -11.097 1.00 0.00 C ATOM 95 C ILE A 157 -13.284 1.821 -9.648 1.00 0.00 C ATOM 96 O ILE A 157 -13.368 2.615 -8.703 1.00 0.00 O ATOM 97 CB ILE A 157 -14.889 2.228 -11.577 1.00 0.00 C ATOM 98 CG1 ILE A 157 -15.012 2.861 -12.980 1.00 0.00 C ATOM 99 CG2 ILE A 157 -15.866 2.878 -10.580 1.00 0.00 C ATOM 100 CD1 ILE A 157 -14.897 4.376 -12.995 1.00 0.00 C ATOM 0 H ILE A 157 -12.671 0.464 -11.726 1.00 0.00 H new ATOM 0 HA ILE A 157 -13.076 3.330 -11.147 1.00 0.00 H new ATOM 0 HB ILE A 157 -15.172 1.177 -11.635 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -14.238 2.443 -13.623 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -15.972 2.577 -13.411 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -16.883 2.803 -10.966 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -15.803 2.364 -9.621 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -15.605 3.928 -10.447 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -14.994 4.738 -14.018 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -15.688 4.807 -12.381 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -13.926 4.671 -12.597 1.00 0.00 H new ATOM 112 N ASP A 158 -13.038 0.537 -9.482 1.00 0.00 N ATOM 113 CA ASP A 158 -12.890 -0.042 -8.163 1.00 0.00 C ATOM 114 C ASP A 158 -11.505 0.198 -7.595 1.00 0.00 C ATOM 115 O ASP A 158 -10.518 -0.372 -8.059 1.00 0.00 O ATOM 116 CB ASP A 158 -13.214 -1.544 -8.169 1.00 0.00 C ATOM 117 CG ASP A 158 -12.748 -2.249 -6.904 1.00 0.00 C ATOM 118 OD1 ASP A 158 -13.194 -1.894 -5.794 1.00 0.00 O ATOM 119 OD2 ASP A 158 -11.912 -3.168 -7.005 1.00 0.00 O ATOM 0 H ASP A 158 -12.936 -0.128 -10.249 1.00 0.00 H new ATOM 0 HA ASP A 158 -13.609 0.460 -7.516 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -14.290 -1.679 -8.280 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -12.743 -2.010 -9.035 1.00 0.00 H new ATOM 124 N LEU A 159 -11.426 1.087 -6.642 1.00 0.00 N ATOM 125 CA LEU A 159 -10.190 1.317 -5.923 1.00 0.00 C ATOM 126 C LEU A 159 -10.301 0.680 -4.537 1.00 0.00 C ATOM 127 O LEU A 159 -9.376 0.727 -3.724 1.00 0.00 O ATOM 128 CB LEU A 159 -9.889 2.825 -5.810 1.00 0.00 C ATOM 129 CG LEU A 159 -8.548 3.202 -5.158 1.00 0.00 C ATOM 130 CD1 LEU A 159 -7.381 2.680 -5.974 1.00 0.00 C ATOM 131 CD2 LEU A 159 -8.445 4.705 -4.965 1.00 0.00 C ATOM 0 H LEU A 159 -12.206 1.671 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 159 -9.364 0.862 -6.469 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -9.917 3.256 -6.811 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -10.691 3.293 -5.239 1.00 0.00 H new ATOM 0 HG LEU A 159 -8.507 2.731 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -6.445 2.960 -5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -7.442 1.594 -6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -7.416 3.110 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -7.488 4.948 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -8.517 5.202 -5.933 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -9.256 5.046 -4.321 1.00 0.00 H new ATOM 143 N PHE A 160 -11.434 0.059 -4.284 1.00 0.00 N ATOM 144 CA PHE A 160 -11.675 -0.572 -3.011 1.00 0.00 C ATOM 145 C PHE A 160 -10.984 -1.917 -3.006 1.00 0.00 C ATOM 146 O PHE A 160 -10.396 -2.344 -2.003 1.00 0.00 O ATOM 147 CB PHE A 160 -13.178 -0.814 -2.787 1.00 0.00 C ATOM 148 CG PHE A 160 -14.064 0.387 -2.954 1.00 0.00 C ATOM 149 CD1 PHE A 160 -14.237 1.289 -1.923 1.00 0.00 C ATOM 150 CD2 PHE A 160 -14.740 0.598 -4.148 1.00 0.00 C ATOM 151 CE1 PHE A 160 -15.065 2.381 -2.079 1.00 0.00 C ATOM 152 CE2 PHE A 160 -15.569 1.688 -4.307 1.00 0.00 C ATOM 153 CZ PHE A 160 -15.733 2.578 -3.272 1.00 0.00 C ATOM 0 H PHE A 160 -12.203 -0.020 -4.949 1.00 0.00 H new ATOM 0 HA PHE A 160 -11.297 0.081 -2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -13.510 -1.586 -3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -13.318 -1.208 -1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -13.720 1.138 -0.987 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -14.615 -0.100 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -15.191 3.083 -1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -16.088 1.842 -5.242 1.00 0.00 H new ATOM 0 HZ PHE A 160 -16.384 3.431 -3.392 1.00 0.00 H new ATOM 237 N GLU A 167 -10.254 -10.214 -1.838 1.00 0.00 N ATOM 238 CA GLU A 167 -9.245 -10.036 -2.872 1.00 0.00 C ATOM 239 C GLU A 167 -7.905 -10.655 -2.417 1.00 0.00 C ATOM 240 O GLU A 167 -6.807 -10.278 -2.868 1.00 0.00 O ATOM 241 CB GLU A 167 -9.084 -8.556 -3.138 1.00 0.00 C ATOM 242 CG GLU A 167 -8.221 -8.235 -4.341 1.00 0.00 C ATOM 243 CD GLU A 167 -8.189 -6.784 -4.686 1.00 0.00 C ATOM 244 OE1 GLU A 167 -7.620 -5.983 -3.917 1.00 0.00 O ATOM 245 OE2 GLU A 167 -8.724 -6.416 -5.757 1.00 0.00 O ATOM 0 HA GLU A 167 -9.555 -10.539 -3.788 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.070 -8.114 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -8.650 -8.084 -2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -7.204 -8.576 -4.149 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -8.588 -8.796 -5.201 1.00 0.00 H new ATOM 252 N ASP A 168 -8.026 -11.634 -1.555 1.00 0.00 N ATOM 253 CA ASP A 168 -6.913 -12.457 -1.051 1.00 0.00 C ATOM 254 C ASP A 168 -6.057 -12.967 -2.214 1.00 0.00 C ATOM 255 O ASP A 168 -4.843 -13.118 -2.087 1.00 0.00 O ATOM 256 CB ASP A 168 -7.457 -13.630 -0.231 1.00 0.00 C ATOM 257 CG ASP A 168 -6.376 -14.541 0.308 1.00 0.00 C ATOM 258 OD1 ASP A 168 -5.720 -14.183 1.289 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.201 -15.662 -0.220 1.00 0.00 O ATOM 0 H ASP A 168 -8.927 -11.903 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.285 -11.842 -0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.042 -13.240 0.602 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.137 -14.213 -0.852 1.00 0.00 H new ATOM 264 N LYS A 169 -6.722 -13.184 -3.364 1.00 0.00 N ATOM 265 CA LYS A 169 -6.062 -13.519 -4.620 1.00 0.00 C ATOM 266 C LYS A 169 -4.891 -12.557 -4.923 1.00 0.00 C ATOM 267 O LYS A 169 -3.761 -12.979 -5.005 1.00 0.00 O ATOM 268 CB LYS A 169 -7.078 -13.469 -5.788 1.00 0.00 C ATOM 269 CG LYS A 169 -8.088 -12.317 -5.682 1.00 0.00 C ATOM 270 CD LYS A 169 -8.597 -11.809 -7.018 1.00 0.00 C ATOM 271 CE LYS A 169 -7.483 -11.173 -7.844 1.00 0.00 C ATOM 272 NZ LYS A 169 -7.988 -10.503 -9.057 1.00 0.00 N ATOM 0 H LYS A 169 -7.738 -13.129 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.662 -14.528 -4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -6.533 -13.377 -6.728 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -7.621 -14.413 -5.826 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.938 -12.648 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -7.623 -11.490 -5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -9.038 -12.635 -7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -9.388 -11.078 -6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -6.948 -10.449 -7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -6.764 -11.941 -8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -7.449 -9.629 -9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -7.878 -11.136 -9.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -8.994 -10.271 -8.932 1.00 0.00 H new ATOM 286 N GLU A 170 -5.152 -11.259 -4.996 1.00 0.00 N ATOM 287 CA GLU A 170 -4.095 -10.315 -5.291 1.00 0.00 C ATOM 288 C GLU A 170 -3.341 -9.891 -4.099 1.00 0.00 C ATOM 289 O GLU A 170 -2.225 -9.377 -4.228 1.00 0.00 O ATOM 290 CB GLU A 170 -4.494 -9.175 -6.190 1.00 0.00 C ATOM 291 CG GLU A 170 -4.320 -9.547 -7.644 1.00 0.00 C ATOM 292 CD GLU A 170 -4.835 -8.516 -8.594 1.00 0.00 C ATOM 293 OE1 GLU A 170 -6.064 -8.407 -8.760 1.00 0.00 O ATOM 294 OE2 GLU A 170 -4.026 -7.820 -9.206 1.00 0.00 O ATOM 0 H GLU A 170 -6.074 -10.845 -4.857 1.00 0.00 H new ATOM 0 HA GLU A 170 -3.392 -10.887 -5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.533 -8.905 -6.002 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.890 -8.297 -5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -3.261 -9.715 -7.843 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -4.833 -10.490 -7.832 1.00 0.00 H new ATOM 301 N ALA A 171 -3.938 -10.070 -2.932 1.00 0.00 N ATOM 302 CA ALA A 171 -3.215 -9.885 -1.708 1.00 0.00 C ATOM 303 C ALA A 171 -1.970 -10.765 -1.778 1.00 0.00 C ATOM 304 O ALA A 171 -0.882 -10.272 -1.669 1.00 0.00 O ATOM 305 CB ALA A 171 -4.067 -10.238 -0.500 1.00 0.00 C ATOM 0 H ALA A 171 -4.915 -10.341 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 171 -2.937 -8.838 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -3.488 -10.086 0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -4.950 -9.600 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.375 -11.282 -0.564 1.00 0.00 H new ATOM 311 N ALA A 172 -2.171 -12.038 -2.104 1.00 0.00 N ATOM 312 CA ALA A 172 -1.098 -13.011 -2.249 1.00 0.00 C ATOM 313 C ALA A 172 -0.289 -12.812 -3.521 1.00 0.00 C ATOM 314 O ALA A 172 0.918 -12.668 -3.448 1.00 0.00 O ATOM 315 CB ALA A 172 -1.656 -14.418 -2.223 1.00 0.00 C ATOM 0 H ALA A 172 -3.098 -12.427 -2.277 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.425 -12.858 -1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.842 -15.134 -2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.166 -14.590 -1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.363 -14.544 -3.043 1.00 0.00 H new ATOM 321 N GLN A 173 -0.960 -12.803 -4.687 1.00 0.00 N ATOM 322 CA GLN A 173 -0.282 -12.715 -5.983 1.00 0.00 C ATOM 323 C GLN A 173 0.670 -11.547 -6.078 1.00 0.00 C ATOM 324 O GLN A 173 1.863 -11.742 -6.252 1.00 0.00 O ATOM 325 CB GLN A 173 -1.277 -12.649 -7.117 1.00 0.00 C ATOM 326 CG GLN A 173 -2.096 -13.909 -7.287 1.00 0.00 C ATOM 327 CD GLN A 173 -2.950 -13.896 -8.522 1.00 0.00 C ATOM 328 OE1 GLN A 173 -3.318 -12.726 -8.970 1.00 0.00 O flip ATOM 329 NE2 GLN A 173 -3.258 -14.949 -9.087 1.00 0.00 N flip ATOM 0 H GLN A 173 -1.976 -12.856 -4.753 1.00 0.00 H new ATOM 0 HA GLN A 173 0.309 -13.627 -6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.951 -11.809 -6.948 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -0.743 -12.447 -8.045 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -1.426 -14.768 -7.325 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -2.734 -14.041 -6.413 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -2.950 -15.843 -8.704 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -3.821 -14.926 -9.937 1.00 0.00 H new ATOM 338 N LEU A 174 0.149 -10.343 -5.917 1.00 0.00 N ATOM 339 CA LEU A 174 0.985 -9.138 -5.995 1.00 0.00 C ATOM 340 C LEU A 174 2.100 -9.185 -4.964 1.00 0.00 C ATOM 341 O LEU A 174 3.255 -8.891 -5.265 1.00 0.00 O ATOM 342 CB LEU A 174 0.138 -7.911 -5.762 1.00 0.00 C ATOM 343 CG LEU A 174 -1.021 -7.712 -6.721 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.822 -6.481 -6.343 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.539 -7.609 -8.152 1.00 0.00 C ATOM 0 H LEU A 174 -0.838 -10.165 -5.733 1.00 0.00 H new ATOM 0 HA LEU A 174 1.430 -9.095 -6.989 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.259 -7.955 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.782 -7.033 -5.815 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.668 -8.586 -6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.648 -6.356 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.216 -6.599 -5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.178 -5.602 -6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -1.393 -7.467 -8.814 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.139 -6.761 -8.247 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -0.016 -8.525 -8.426 1.00 0.00 H new ATOM 357 N ARG A 175 1.725 -9.562 -3.758 1.00 0.00 N ATOM 358 CA ARG A 175 2.647 -9.718 -2.633 1.00 0.00 C ATOM 359 C ARG A 175 3.847 -10.585 -2.992 1.00 0.00 C ATOM 360 O ARG A 175 4.988 -10.113 -2.943 1.00 0.00 O ATOM 361 CB ARG A 175 1.896 -10.349 -1.489 1.00 0.00 C ATOM 362 CG ARG A 175 2.669 -10.705 -0.259 1.00 0.00 C ATOM 363 CD ARG A 175 1.784 -11.533 0.635 1.00 0.00 C ATOM 364 NE ARG A 175 2.418 -11.893 1.898 1.00 0.00 N ATOM 365 CZ ARG A 175 2.306 -13.084 2.492 1.00 0.00 C ATOM 366 NH1 ARG A 175 1.734 -14.105 1.858 1.00 0.00 N ATOM 367 NH2 ARG A 175 2.785 -13.258 3.707 1.00 0.00 N ATOM 0 H ARG A 175 0.756 -9.774 -3.520 1.00 0.00 H new ATOM 0 HA ARG A 175 3.028 -8.734 -2.359 1.00 0.00 H new ATOM 0 HB2 ARG A 175 1.097 -9.668 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.421 -11.257 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.568 -11.262 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.994 -9.803 0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.867 -10.980 0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 175 1.496 -12.443 0.108 1.00 0.00 H new ATOM 0 HE ARG A 175 2.988 -11.185 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 175 1.377 -13.981 0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 175 1.653 -15.011 2.320 1.00 0.00 H new ATOM 0 HH21 ARG A 175 3.240 -12.484 4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 175 2.701 -14.166 4.163 1.00 0.00 H new ATOM 381 N GLU A 176 3.586 -11.830 -3.380 1.00 0.00 N ATOM 382 CA GLU A 176 4.640 -12.779 -3.653 1.00 0.00 C ATOM 383 C GLU A 176 5.532 -12.332 -4.794 1.00 0.00 C ATOM 384 O GLU A 176 6.757 -12.427 -4.694 1.00 0.00 O ATOM 385 CB GLU A 176 4.103 -14.195 -3.883 1.00 0.00 C ATOM 386 CG GLU A 176 3.129 -14.347 -5.039 1.00 0.00 C ATOM 387 CD GLU A 176 2.877 -15.784 -5.373 1.00 0.00 C ATOM 388 OE1 GLU A 176 3.772 -16.426 -5.969 1.00 0.00 O ATOM 389 OE2 GLU A 176 1.788 -16.312 -5.072 1.00 0.00 O ATOM 0 H GLU A 176 2.644 -12.199 -3.511 1.00 0.00 H new ATOM 0 HA GLU A 176 5.258 -12.814 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 176 4.948 -14.862 -4.053 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.611 -14.531 -2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.186 -13.863 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 176 3.524 -13.835 -5.916 1.00 0.00 H new ATOM 396 N GLU A 177 4.923 -11.801 -5.849 1.00 0.00 N ATOM 397 CA GLU A 177 5.667 -11.311 -7.008 1.00 0.00 C ATOM 398 C GLU A 177 6.618 -10.193 -6.603 1.00 0.00 C ATOM 399 O GLU A 177 7.805 -10.191 -6.971 1.00 0.00 O ATOM 400 CB GLU A 177 4.728 -10.779 -8.086 1.00 0.00 C ATOM 401 CG GLU A 177 3.795 -11.802 -8.701 1.00 0.00 C ATOM 402 CD GLU A 177 2.938 -11.181 -9.784 1.00 0.00 C ATOM 403 OE1 GLU A 177 1.866 -10.605 -9.483 1.00 0.00 O ATOM 404 OE2 GLU A 177 3.337 -11.221 -10.967 1.00 0.00 O ATOM 0 H GLU A 177 3.911 -11.698 -5.927 1.00 0.00 H new ATOM 0 HA GLU A 177 6.231 -12.155 -7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.127 -9.977 -7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.329 -10.337 -8.881 1.00 0.00 H new ATOM 0 HG2 GLU A 177 4.377 -12.623 -9.120 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.156 -12.227 -7.927 1.00 0.00 H new ATOM 411 N ARG A 178 6.109 -9.258 -5.835 1.00 0.00 N ATOM 412 CA ARG A 178 6.890 -8.122 -5.417 1.00 0.00 C ATOM 413 C ARG A 178 7.979 -8.496 -4.443 1.00 0.00 C ATOM 414 O ARG A 178 9.126 -8.145 -4.664 1.00 0.00 O ATOM 415 CB ARG A 178 6.024 -7.001 -4.855 1.00 0.00 C ATOM 416 CG ARG A 178 5.115 -6.374 -5.888 1.00 0.00 C ATOM 417 CD ARG A 178 4.299 -5.235 -5.312 1.00 0.00 C ATOM 418 NE ARG A 178 3.397 -5.668 -4.241 1.00 0.00 N ATOM 419 CZ ARG A 178 2.139 -5.250 -4.079 1.00 0.00 C ATOM 420 NH1 ARG A 178 1.598 -4.381 -4.933 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.428 -5.700 -3.058 1.00 0.00 N ATOM 0 H ARG A 178 5.151 -9.264 -5.486 1.00 0.00 H new ATOM 0 HA ARG A 178 7.374 -7.747 -6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.418 -7.394 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.668 -6.230 -4.432 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.713 -6.006 -6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.444 -7.134 -6.289 1.00 0.00 H new ATOM 0 HD2 ARG A 178 4.973 -4.470 -4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 178 3.715 -4.773 -6.108 1.00 0.00 H new ATOM 0 HE ARG A 178 3.759 -6.342 -3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 178 2.146 -4.030 -5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.636 -4.068 -4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 178 1.841 -6.362 -2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 178 0.467 -5.385 -2.928 1.00 0.00 H new ATOM 435 N LEU A 179 7.640 -9.258 -3.401 1.00 0.00 N ATOM 436 CA LEU A 179 8.612 -9.580 -2.351 1.00 0.00 C ATOM 437 C LEU A 179 9.846 -10.314 -2.866 1.00 0.00 C ATOM 438 O LEU A 179 10.944 -10.075 -2.392 1.00 0.00 O ATOM 439 CB LEU A 179 7.963 -10.264 -1.104 1.00 0.00 C ATOM 440 CG LEU A 179 7.190 -11.595 -1.291 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.113 -12.787 -1.528 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.280 -11.854 -0.104 1.00 0.00 C ATOM 0 H LEU A 179 6.713 -9.660 -3.261 1.00 0.00 H new ATOM 0 HA LEU A 179 8.982 -8.617 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.756 -10.444 -0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.277 -9.546 -0.655 1.00 0.00 H new ATOM 0 HG LEU A 179 6.584 -11.483 -2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.516 -13.691 -1.652 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.704 -12.616 -2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.779 -12.907 -0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.746 -12.792 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.877 -11.917 0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.562 -11.039 -0.011 1.00 0.00 H new ATOM 454 N ARG A 180 9.672 -11.167 -3.870 1.00 0.00 N ATOM 455 CA ARG A 180 10.809 -11.894 -4.416 1.00 0.00 C ATOM 456 C ARG A 180 11.728 -10.993 -5.236 1.00 0.00 C ATOM 457 O ARG A 180 12.937 -11.070 -5.096 1.00 0.00 O ATOM 458 CB ARG A 180 10.401 -13.184 -5.162 1.00 0.00 C ATOM 459 CG ARG A 180 9.349 -13.017 -6.245 1.00 0.00 C ATOM 460 CD ARG A 180 8.931 -14.366 -6.828 1.00 0.00 C ATOM 461 NE ARG A 180 8.557 -15.323 -5.767 1.00 0.00 N ATOM 462 CZ ARG A 180 7.350 -15.879 -5.580 1.00 0.00 C ATOM 463 NH1 ARG A 180 6.342 -15.620 -6.410 1.00 0.00 N ATOM 464 NH2 ARG A 180 7.169 -16.713 -4.566 1.00 0.00 N ATOM 0 H ARG A 180 8.776 -11.368 -4.313 1.00 0.00 H new ATOM 0 HA ARG A 180 11.396 -12.232 -3.562 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.293 -13.618 -5.613 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.031 -13.903 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.476 -12.511 -5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.740 -12.381 -7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.089 -14.225 -7.506 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.750 -14.778 -7.418 1.00 0.00 H new ATOM 0 HE ARG A 180 9.291 -15.588 -5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.481 -14.991 -7.201 1.00 0.00 H new ATOM 0 HH12 ARG A 180 5.430 -16.050 -6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.943 -16.927 -3.937 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.256 -17.141 -4.415 1.00 0.00 H new ATOM 478 N GLN A 181 11.150 -10.101 -6.030 1.00 0.00 N ATOM 479 CA GLN A 181 11.937 -9.154 -6.839 1.00 0.00 C ATOM 480 C GLN A 181 12.611 -8.130 -5.934 1.00 0.00 C ATOM 481 O GLN A 181 13.779 -7.785 -6.110 1.00 0.00 O ATOM 482 CB GLN A 181 11.039 -8.440 -7.839 1.00 0.00 C ATOM 483 CG GLN A 181 10.408 -9.357 -8.859 1.00 0.00 C ATOM 484 CD GLN A 181 9.411 -8.641 -9.738 1.00 0.00 C ATOM 485 OE1 GLN A 181 9.756 -8.105 -10.792 1.00 0.00 O ATOM 486 NE2 GLN A 181 8.178 -8.621 -9.321 1.00 0.00 N ATOM 0 H GLN A 181 10.140 -10.006 -6.137 1.00 0.00 H new ATOM 0 HA GLN A 181 12.700 -9.712 -7.383 1.00 0.00 H new ATOM 0 HB2 GLN A 181 10.250 -7.919 -7.296 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.623 -7.681 -8.359 1.00 0.00 H new ATOM 0 HG2 GLN A 181 11.188 -9.795 -9.481 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.910 -10.180 -8.345 1.00 0.00 H new ATOM 0 HE21 GLN A 181 7.929 -9.076 -8.443 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.461 -8.150 -9.873 1.00 0.00 H new ATOM 495 N TYR A 182 11.859 -7.686 -4.951 1.00 0.00 N ATOM 496 CA TYR A 182 12.301 -6.722 -3.950 1.00 0.00 C ATOM 497 C TYR A 182 13.469 -7.315 -3.161 1.00 0.00 C ATOM 498 O TYR A 182 14.434 -6.611 -2.802 1.00 0.00 O ATOM 499 CB TYR A 182 11.097 -6.417 -3.047 1.00 0.00 C ATOM 500 CG TYR A 182 11.263 -5.333 -2.015 1.00 0.00 C ATOM 501 CD1 TYR A 182 11.458 -4.010 -2.386 1.00 0.00 C ATOM 502 CD2 TYR A 182 11.159 -5.630 -0.668 1.00 0.00 C ATOM 503 CE1 TYR A 182 11.550 -3.015 -1.437 1.00 0.00 C ATOM 504 CE2 TYR A 182 11.259 -4.649 0.283 1.00 0.00 C ATOM 505 CZ TYR A 182 11.451 -3.343 -0.102 1.00 0.00 C ATOM 506 OH TYR A 182 11.532 -2.354 0.857 1.00 0.00 O ATOM 0 H TYR A 182 10.895 -7.990 -4.816 1.00 0.00 H new ATOM 0 HA TYR A 182 12.653 -5.796 -4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 182 10.256 -6.148 -3.686 1.00 0.00 H new ATOM 0 HB3 TYR A 182 10.823 -7.336 -2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 182 11.539 -3.757 -3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 182 10.996 -6.653 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 182 11.698 -1.988 -1.737 1.00 0.00 H new ATOM 0 HE2 TYR A 182 11.187 -4.900 1.331 1.00 0.00 H new ATOM 0 HH TYR A 182 11.442 -2.754 1.747 1.00 0.00 H new ATOM 516 N ALA A 183 13.392 -8.613 -2.916 1.00 0.00 N ATOM 517 CA ALA A 183 14.458 -9.339 -2.272 1.00 0.00 C ATOM 518 C ALA A 183 15.689 -9.337 -3.153 1.00 0.00 C ATOM 519 O ALA A 183 16.735 -8.880 -2.731 1.00 0.00 O ATOM 520 CB ALA A 183 14.032 -10.764 -1.958 1.00 0.00 C ATOM 0 H ALA A 183 12.585 -9.187 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 183 14.695 -8.844 -1.330 1.00 0.00 H new ATOM 0 HB1 ALA A 183 14.854 -11.291 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.168 -10.747 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.768 -11.277 -2.883 1.00 0.00 H new