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 USER MOD Single : A 169 LYS NZ :NH3+ 173:sc= 2.34 (180deg=2) USER MOD Single : A 173 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 181 GLN : amide:sc= -0.389 K(o=-0.39,f=-6.2!) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -13.650 14.391 -14.519 1.00 0.00 N ATOM 2 CA GLY A 149 -13.010 13.655 -13.444 1.00 0.00 C ATOM 3 C GLY A 149 -13.794 12.415 -13.139 1.00 0.00 C ATOM 4 O GLY A 149 -15.000 12.382 -13.410 1.00 0.00 O ATOM 0 HA2 GLY A 149 -11.991 13.391 -13.728 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -12.941 14.280 -12.554 1.00 0.00 H new ATOM 10 N PRO A 150 -13.158 11.360 -12.601 1.00 0.00 N ATOM 11 CA PRO A 150 -13.843 10.121 -12.277 1.00 0.00 C ATOM 12 C PRO A 150 -14.833 10.298 -11.122 1.00 0.00 C ATOM 13 O PRO A 150 -14.452 10.355 -9.951 1.00 0.00 O ATOM 14 CB PRO A 150 -12.715 9.153 -11.897 1.00 0.00 C ATOM 15 CG PRO A 150 -11.593 10.032 -11.466 1.00 0.00 C ATOM 16 CD PRO A 150 -11.716 11.296 -12.268 1.00 0.00 C ATOM 0 HA PRO A 150 -14.444 9.759 -13.112 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -13.023 8.481 -11.095 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -12.427 8.529 -12.743 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -11.652 10.242 -10.398 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -10.631 9.551 -11.644 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -11.398 12.167 -11.695 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -11.099 11.263 -13.166 1.00 0.00 H new ATOM 24 N GLY A 151 -16.074 10.466 -11.468 1.00 0.00 N ATOM 25 CA GLY A 151 -17.106 10.595 -10.488 1.00 0.00 C ATOM 26 C GLY A 151 -17.862 9.319 -10.389 1.00 0.00 C ATOM 27 O GLY A 151 -17.820 8.638 -9.373 1.00 0.00 O ATOM 0 H GLY A 151 -16.397 10.517 -12.434 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -16.673 10.849 -9.520 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -17.779 11.408 -10.759 1.00 0.00 H new ATOM 31 N SER A 152 -18.478 8.934 -11.483 1.00 0.00 N ATOM 32 CA SER A 152 -19.263 7.719 -11.532 1.00 0.00 C ATOM 33 C SER A 152 -18.346 6.502 -11.401 1.00 0.00 C ATOM 34 O SER A 152 -18.695 5.505 -10.781 1.00 0.00 O ATOM 35 CB SER A 152 -20.030 7.670 -12.844 1.00 0.00 C ATOM 36 OG SER A 152 -20.692 8.908 -13.090 1.00 0.00 O ATOM 0 H SER A 152 -18.450 9.451 -12.362 1.00 0.00 H new ATOM 0 HA SER A 152 -19.973 7.706 -10.705 1.00 0.00 H new ATOM 0 HB2 SER A 152 -19.345 7.450 -13.663 1.00 0.00 H new ATOM 0 HB3 SER A 152 -20.761 6.862 -12.813 1.00 0.00 H new ATOM 0 HG SER A 152 -21.178 8.856 -13.939 1.00 0.00 H new ATOM 42 N GLU A 153 -17.150 6.629 -11.931 1.00 0.00 N ATOM 43 CA GLU A 153 -16.158 5.559 -11.892 1.00 0.00 C ATOM 44 C GLU A 153 -15.617 5.358 -10.479 1.00 0.00 C ATOM 45 O GLU A 153 -15.029 4.330 -10.170 1.00 0.00 O ATOM 46 CB GLU A 153 -15.023 5.905 -12.822 1.00 0.00 C ATOM 47 CG GLU A 153 -15.448 6.049 -14.256 1.00 0.00 C ATOM 48 CD GLU A 153 -14.419 6.759 -15.065 1.00 0.00 C ATOM 49 OE1 GLU A 153 -13.510 6.099 -15.616 1.00 0.00 O ATOM 50 OE2 GLU A 153 -14.496 8.003 -15.170 1.00 0.00 O ATOM 0 H GLU A 153 -16.830 7.475 -12.403 1.00 0.00 H new ATOM 0 HA GLU A 153 -16.636 4.631 -12.207 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -14.564 6.837 -12.492 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -14.258 5.131 -12.754 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -15.630 5.063 -14.683 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -16.390 6.596 -14.304 1.00 0.00 H new ATOM 57 N ASP A 154 -15.836 6.334 -9.642 1.00 0.00 N ATOM 58 CA ASP A 154 -15.341 6.303 -8.277 1.00 0.00 C ATOM 59 C ASP A 154 -16.468 5.962 -7.324 1.00 0.00 C ATOM 60 O ASP A 154 -16.333 5.121 -6.442 1.00 0.00 O ATOM 61 CB ASP A 154 -14.734 7.669 -7.921 1.00 0.00 C ATOM 62 CG ASP A 154 -14.290 7.788 -6.474 1.00 0.00 C ATOM 63 OD1 ASP A 154 -13.115 7.490 -6.167 1.00 0.00 O ATOM 64 OD2 ASP A 154 -15.102 8.230 -5.628 1.00 0.00 O ATOM 0 H ASP A 154 -16.361 7.176 -9.878 1.00 0.00 H new ATOM 0 HA ASP A 154 -14.570 5.537 -8.189 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -13.878 7.855 -8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -15.468 8.447 -8.131 1.00 0.00 H new ATOM 69 N ASP A 155 -17.589 6.606 -7.530 1.00 0.00 N ATOM 70 CA ASP A 155 -18.745 6.458 -6.664 1.00 0.00 C ATOM 71 C ASP A 155 -19.599 5.231 -6.989 1.00 0.00 C ATOM 72 O ASP A 155 -19.927 4.450 -6.098 1.00 0.00 O ATOM 73 CB ASP A 155 -19.594 7.721 -6.718 1.00 0.00 C ATOM 74 CG ASP A 155 -20.828 7.633 -5.863 1.00 0.00 C ATOM 75 OD1 ASP A 155 -20.756 7.929 -4.648 1.00 0.00 O ATOM 76 OD2 ASP A 155 -21.903 7.297 -6.386 1.00 0.00 O ATOM 0 H ASP A 155 -17.732 7.253 -8.306 1.00 0.00 H new ATOM 0 HA ASP A 155 -18.363 6.303 -5.655 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -18.993 8.571 -6.394 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -19.886 7.913 -7.750 1.00 0.00 H new ATOM 81 N ASP A 156 -19.941 5.053 -8.245 1.00 0.00 N ATOM 82 CA ASP A 156 -20.837 3.953 -8.648 1.00 0.00 C ATOM 83 C ASP A 156 -20.103 2.649 -8.716 1.00 0.00 C ATOM 84 O ASP A 156 -20.601 1.601 -8.276 1.00 0.00 O ATOM 85 CB ASP A 156 -21.490 4.236 -10.001 1.00 0.00 C ATOM 86 CG ASP A 156 -22.435 3.127 -10.446 1.00 0.00 C ATOM 87 OD1 ASP A 156 -23.569 3.046 -9.928 1.00 0.00 O ATOM 88 OD2 ASP A 156 -22.086 2.347 -11.342 1.00 0.00 O ATOM 0 H ASP A 156 -19.623 5.644 -9.013 1.00 0.00 H new ATOM 0 HA ASP A 156 -21.614 3.883 -7.887 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -22.041 5.175 -9.944 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -20.713 4.368 -10.754 1.00 0.00 H new ATOM 93 N ILE A 157 -18.932 2.713 -9.253 1.00 0.00 N ATOM 94 CA ILE A 157 -18.111 1.546 -9.436 1.00 0.00 C ATOM 95 C ILE A 157 -17.521 1.118 -8.104 1.00 0.00 C ATOM 96 O ILE A 157 -17.006 1.953 -7.341 1.00 0.00 O ATOM 97 CB ILE A 157 -16.978 1.795 -10.476 1.00 0.00 C ATOM 98 CG1 ILE A 157 -17.562 2.247 -11.833 1.00 0.00 C ATOM 99 CG2 ILE A 157 -16.090 0.560 -10.658 1.00 0.00 C ATOM 100 CD1 ILE A 157 -18.514 1.259 -12.476 1.00 0.00 C ATOM 0 H ILE A 157 -18.507 3.579 -9.583 1.00 0.00 H new ATOM 0 HA ILE A 157 -18.742 0.748 -9.826 1.00 0.00 H new ATOM 0 HB ILE A 157 -16.352 2.597 -10.084 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -18.084 3.193 -11.691 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -16.739 2.438 -12.522 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -15.313 0.776 -11.391 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -15.628 0.300 -9.705 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -16.696 -0.276 -11.007 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -18.872 1.663 -13.423 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -17.995 0.318 -12.656 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -19.361 1.085 -11.812 1.00 0.00 H new ATOM 112 N ASP A 158 -17.652 -0.156 -7.811 1.00 0.00 N ATOM 113 CA ASP A 158 -17.106 -0.731 -6.602 1.00 0.00 C ATOM 114 C ASP A 158 -15.594 -0.696 -6.635 1.00 0.00 C ATOM 115 O ASP A 158 -14.957 -1.027 -7.648 1.00 0.00 O ATOM 116 CB ASP A 158 -17.651 -2.150 -6.310 1.00 0.00 C ATOM 117 CG ASP A 158 -17.578 -3.105 -7.480 1.00 0.00 C ATOM 118 OD1 ASP A 158 -16.514 -3.678 -7.760 1.00 0.00 O ATOM 119 OD2 ASP A 158 -18.623 -3.325 -8.138 1.00 0.00 O ATOM 0 H ASP A 158 -18.141 -0.825 -8.406 1.00 0.00 H new ATOM 0 HA ASP A 158 -17.442 -0.114 -5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -17.093 -2.575 -5.476 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -18.690 -2.067 -5.990 1.00 0.00 H new ATOM 124 N LEU A 159 -15.032 -0.254 -5.551 1.00 0.00 N ATOM 125 CA LEU A 159 -13.609 -0.032 -5.465 1.00 0.00 C ATOM 126 C LEU A 159 -12.888 -1.238 -4.902 1.00 0.00 C ATOM 127 O LEU A 159 -11.772 -1.546 -5.310 1.00 0.00 O ATOM 128 CB LEU A 159 -13.325 1.209 -4.609 1.00 0.00 C ATOM 129 CG LEU A 159 -13.963 2.523 -5.094 1.00 0.00 C ATOM 130 CD1 LEU A 159 -13.672 3.651 -4.123 1.00 0.00 C ATOM 131 CD2 LEU A 159 -13.473 2.885 -6.492 1.00 0.00 C ATOM 0 H LEU A 159 -15.543 -0.035 -4.696 1.00 0.00 H new ATOM 0 HA LEU A 159 -13.232 0.132 -6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -13.671 1.013 -3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -12.245 1.350 -4.556 1.00 0.00 H new ATOM 0 HG LEU A 159 -15.042 2.375 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -14.132 4.570 -4.485 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -14.080 3.402 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -12.594 3.792 -4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -13.939 3.817 -6.811 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -12.390 3.007 -6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -13.739 2.090 -7.188 1.00 0.00 H new ATOM 143 N PHE A 160 -13.515 -1.912 -3.970 1.00 0.00 N ATOM 144 CA PHE A 160 -12.916 -3.078 -3.341 1.00 0.00 C ATOM 145 C PHE A 160 -13.382 -4.349 -4.016 1.00 0.00 C ATOM 146 O PHE A 160 -12.822 -5.431 -3.802 1.00 0.00 O ATOM 147 CB PHE A 160 -13.241 -3.123 -1.848 1.00 0.00 C ATOM 148 CG PHE A 160 -12.720 -1.941 -1.074 1.00 0.00 C ATOM 149 CD1 PHE A 160 -11.377 -1.847 -0.755 1.00 0.00 C ATOM 150 CD2 PHE A 160 -13.572 -0.925 -0.673 1.00 0.00 C ATOM 151 CE1 PHE A 160 -10.889 -0.766 -0.050 1.00 0.00 C ATOM 152 CE2 PHE A 160 -13.091 0.162 0.033 1.00 0.00 C ATOM 153 CZ PHE A 160 -11.748 0.241 0.345 1.00 0.00 C ATOM 0 H PHE A 160 -14.445 -1.677 -3.624 1.00 0.00 H new ATOM 0 HA PHE A 160 -11.835 -2.999 -3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -14.322 -3.178 -1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -12.824 -4.036 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -10.701 -2.631 -1.062 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -14.623 -0.983 -0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -9.838 -0.707 0.192 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -13.765 0.948 0.340 1.00 0.00 H new ATOM 0 HZ PHE A 160 -11.370 1.089 0.897 1.00 0.00 H new ATOM 237 N GLU A 167 -10.330 -12.304 -4.062 1.00 0.00 N ATOM 238 CA GLU A 167 -9.233 -11.657 -4.730 1.00 0.00 C ATOM 239 C GLU A 167 -7.908 -11.897 -3.958 1.00 0.00 C ATOM 240 O GLU A 167 -6.860 -11.324 -4.299 1.00 0.00 O ATOM 241 CB GLU A 167 -9.510 -10.169 -4.832 1.00 0.00 C ATOM 242 CG GLU A 167 -8.720 -9.507 -5.930 1.00 0.00 C ATOM 243 CD GLU A 167 -9.265 -9.823 -7.301 1.00 0.00 C ATOM 244 OE1 GLU A 167 -10.164 -9.124 -7.783 1.00 0.00 O ATOM 245 OE2 GLU A 167 -8.799 -10.772 -7.933 1.00 0.00 O ATOM 0 HA GLU A 167 -9.130 -12.078 -5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.574 -10.013 -5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -9.272 -9.693 -3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -8.727 -8.428 -5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.681 -9.830 -5.872 1.00 0.00 H new ATOM 252 N ASP A 168 -7.954 -12.775 -2.933 1.00 0.00 N ATOM 253 CA ASP A 168 -6.746 -13.172 -2.136 1.00 0.00 C ATOM 254 C ASP A 168 -5.632 -13.665 -3.048 1.00 0.00 C ATOM 255 O ASP A 168 -4.459 -13.560 -2.718 1.00 0.00 O ATOM 256 CB ASP A 168 -7.082 -14.223 -1.057 1.00 0.00 C ATOM 257 CG ASP A 168 -5.857 -14.778 -0.317 1.00 0.00 C ATOM 258 OD1 ASP A 168 -5.316 -14.104 0.594 1.00 0.00 O ATOM 259 OD2 ASP A 168 -5.433 -15.926 -0.613 1.00 0.00 O ATOM 0 H ASP A 168 -8.814 -13.231 -2.628 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.396 -12.280 -1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -7.761 -13.777 -0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -7.615 -15.050 -1.525 1.00 0.00 H new ATOM 264 N LYS A 169 -6.030 -14.187 -4.205 1.00 0.00 N ATOM 265 CA LYS A 169 -5.118 -14.517 -5.301 1.00 0.00 C ATOM 266 C LYS A 169 -4.120 -13.370 -5.533 1.00 0.00 C ATOM 267 O LYS A 169 -2.926 -13.570 -5.471 1.00 0.00 O ATOM 268 CB LYS A 169 -5.918 -14.774 -6.596 1.00 0.00 C ATOM 269 CG LYS A 169 -7.141 -13.876 -6.692 1.00 0.00 C ATOM 270 CD LYS A 169 -7.551 -13.495 -8.086 1.00 0.00 C ATOM 271 CE LYS A 169 -6.479 -12.700 -8.793 1.00 0.00 C ATOM 272 NZ LYS A 169 -7.074 -11.820 -9.812 1.00 0.00 N ATOM 0 H LYS A 169 -7.007 -14.396 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 169 -4.567 -15.418 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.275 -14.606 -7.460 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.230 -15.818 -6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -7.979 -14.379 -6.209 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -6.947 -12.965 -6.126 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -7.771 -14.396 -8.658 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.470 -12.910 -8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -5.924 -12.104 -8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.766 -13.378 -9.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -6.339 -11.197 -10.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -7.482 -12.398 -10.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.822 -11.242 -9.378 1.00 0.00 H new ATOM 286 N GLU A 170 -4.618 -12.149 -5.720 1.00 0.00 N ATOM 287 CA GLU A 170 -3.742 -11.036 -5.939 1.00 0.00 C ATOM 288 C GLU A 170 -3.270 -10.412 -4.696 1.00 0.00 C ATOM 289 O GLU A 170 -2.239 -9.780 -4.709 1.00 0.00 O ATOM 290 CB GLU A 170 -4.232 -10.033 -6.954 1.00 0.00 C ATOM 291 CG GLU A 170 -3.680 -10.360 -8.308 1.00 0.00 C ATOM 292 CD GLU A 170 -4.202 -9.508 -9.424 1.00 0.00 C ATOM 293 OE1 GLU A 170 -5.303 -9.791 -9.936 1.00 0.00 O ATOM 294 OE2 GLU A 170 -3.508 -8.552 -9.826 1.00 0.00 O ATOM 0 H GLU A 170 -5.613 -11.923 -5.722 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.864 -11.483 -6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.322 -10.039 -6.986 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.927 -9.028 -6.661 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.595 -10.265 -8.275 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -3.902 -11.403 -8.533 1.00 0.00 H new ATOM 301 N ALA A 171 -3.990 -10.605 -3.615 1.00 0.00 N ATOM 302 CA ALA A 171 -3.504 -10.150 -2.337 1.00 0.00 C ATOM 303 C ALA A 171 -2.171 -10.831 -2.069 1.00 0.00 C ATOM 304 O ALA A 171 -1.234 -10.203 -1.675 1.00 0.00 O ATOM 305 CB ALA A 171 -4.489 -10.450 -1.233 1.00 0.00 C ATOM 0 H ALA A 171 -4.899 -11.066 -3.595 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.377 -9.068 -2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -4.091 -10.093 -0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.434 -9.948 -1.442 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.655 -11.526 -1.176 1.00 0.00 H new ATOM 311 N ALA A 172 -2.109 -12.113 -2.390 1.00 0.00 N ATOM 312 CA ALA A 172 -0.915 -12.900 -2.270 1.00 0.00 C ATOM 313 C ALA A 172 0.070 -12.579 -3.379 1.00 0.00 C ATOM 314 O ALA A 172 1.195 -12.242 -3.084 1.00 0.00 O ATOM 315 CB ALA A 172 -1.244 -14.381 -2.267 1.00 0.00 C ATOM 0 H ALA A 172 -2.908 -12.636 -2.747 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.447 -12.647 -1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.324 -14.958 -2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -1.899 -14.606 -1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -1.746 -14.644 -3.198 1.00 0.00 H new ATOM 321 N GLN A 173 -0.366 -12.672 -4.659 1.00 0.00 N ATOM 322 CA GLN A 173 0.515 -12.422 -5.808 1.00 0.00 C ATOM 323 C GLN A 173 1.188 -11.073 -5.744 1.00 0.00 C ATOM 324 O GLN A 173 2.403 -10.996 -5.695 1.00 0.00 O ATOM 325 CB GLN A 173 -0.224 -12.518 -7.116 1.00 0.00 C ATOM 326 CG GLN A 173 -0.704 -13.901 -7.490 1.00 0.00 C ATOM 327 CD GLN A 173 -1.278 -13.941 -8.884 1.00 0.00 C ATOM 328 OE1 GLN A 173 -1.734 -12.814 -9.361 1.00 0.00 O flip ATOM 329 NE2 GLN A 173 -1.259 -14.970 -9.558 1.00 0.00 N flip ATOM 0 H GLN A 173 -1.323 -12.918 -4.913 1.00 0.00 H new ATOM 0 HA GLN A 173 1.276 -13.201 -5.756 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.085 -11.851 -7.077 1.00 0.00 H new ATOM 0 HB3 GLN A 173 0.427 -12.151 -7.909 1.00 0.00 H new ATOM 0 HG2 GLN A 173 0.126 -14.604 -7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.461 -14.228 -6.777 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -0.897 -15.835 -9.158 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -1.606 -14.958 -10.517 1.00 0.00 H new ATOM 338 N LEU A 174 0.391 -10.015 -5.711 1.00 0.00 N ATOM 339 CA LEU A 174 0.923 -8.648 -5.662 1.00 0.00 C ATOM 340 C LEU A 174 1.869 -8.485 -4.489 1.00 0.00 C ATOM 341 O LEU A 174 2.972 -7.970 -4.634 1.00 0.00 O ATOM 342 CB LEU A 174 -0.211 -7.648 -5.545 1.00 0.00 C ATOM 343 CG LEU A 174 -1.238 -7.686 -6.671 1.00 0.00 C ATOM 344 CD1 LEU A 174 -2.378 -6.721 -6.382 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.593 -7.350 -8.005 1.00 0.00 C ATOM 0 H LEU A 174 -0.628 -10.070 -5.717 1.00 0.00 H new ATOM 0 HA LEU A 174 1.472 -8.462 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.727 -7.819 -4.600 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.215 -6.646 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.639 -8.698 -6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -3.103 -6.760 -7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.865 -7.002 -5.448 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.984 -5.708 -6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -1.346 -7.384 -8.792 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -0.161 -6.350 -7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.192 -8.075 -8.222 1.00 0.00 H new ATOM 357 N ARG A 175 1.428 -8.947 -3.345 1.00 0.00 N ATOM 358 CA ARG A 175 2.231 -8.935 -2.130 1.00 0.00 C ATOM 359 C ARG A 175 3.572 -9.663 -2.312 1.00 0.00 C ATOM 360 O ARG A 175 4.644 -9.083 -2.061 1.00 0.00 O ATOM 361 CB ARG A 175 1.454 -9.605 -1.018 1.00 0.00 C ATOM 362 CG ARG A 175 2.219 -9.841 0.247 1.00 0.00 C ATOM 363 CD ARG A 175 1.446 -10.754 1.153 1.00 0.00 C ATOM 364 NE ARG A 175 2.173 -11.031 2.394 1.00 0.00 N ATOM 365 CZ ARG A 175 1.853 -11.978 3.278 1.00 0.00 C ATOM 366 NH1 ARG A 175 0.736 -12.687 3.124 1.00 0.00 N ATOM 367 NH2 ARG A 175 2.631 -12.183 4.339 1.00 0.00 N ATOM 0 H ARG A 175 0.497 -9.346 -3.222 1.00 0.00 H new ATOM 0 HA ARG A 175 2.447 -7.895 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.582 -8.993 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.083 -10.563 -1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.190 -10.280 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.409 -8.892 0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.483 -10.302 1.389 1.00 0.00 H new ATOM 0 HD3 ARG A 175 1.240 -11.691 0.635 1.00 0.00 H new ATOM 0 HE ARG A 175 2.989 -10.454 2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 175 0.123 -12.507 2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 175 0.494 -13.410 3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 175 3.469 -11.617 4.474 1.00 0.00 H new ATOM 0 HH22 ARG A 175 2.389 -12.906 5.017 1.00 0.00 H new ATOM 381 N GLU A 176 3.512 -10.919 -2.755 1.00 0.00 N ATOM 382 CA GLU A 176 4.696 -11.731 -2.862 1.00 0.00 C ATOM 383 C GLU A 176 5.663 -11.191 -3.875 1.00 0.00 C ATOM 384 O GLU A 176 6.842 -11.203 -3.635 1.00 0.00 O ATOM 385 CB GLU A 176 4.404 -13.207 -3.133 1.00 0.00 C ATOM 386 CG GLU A 176 3.735 -13.515 -4.460 1.00 0.00 C ATOM 387 CD GLU A 176 3.887 -14.951 -4.843 1.00 0.00 C ATOM 388 OE1 GLU A 176 3.181 -15.812 -4.287 1.00 0.00 O ATOM 389 OE2 GLU A 176 4.747 -15.260 -5.699 1.00 0.00 O ATOM 0 H GLU A 176 2.651 -11.384 -3.042 1.00 0.00 H new ATOM 0 HA GLU A 176 5.163 -11.678 -1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 176 5.343 -13.759 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.770 -13.586 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.676 -13.266 -4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 176 4.166 -12.885 -5.238 1.00 0.00 H new ATOM 396 N GLU A 177 5.156 -10.685 -4.983 1.00 0.00 N ATOM 397 CA GLU A 177 6.004 -10.121 -6.025 1.00 0.00 C ATOM 398 C GLU A 177 6.836 -8.965 -5.486 1.00 0.00 C ATOM 399 O GLU A 177 8.023 -8.862 -5.775 1.00 0.00 O ATOM 400 CB GLU A 177 5.191 -9.686 -7.245 1.00 0.00 C ATOM 401 CG GLU A 177 4.467 -10.831 -7.931 1.00 0.00 C ATOM 402 CD GLU A 177 3.745 -10.412 -9.191 1.00 0.00 C ATOM 403 OE1 GLU A 177 2.624 -9.872 -9.114 1.00 0.00 O ATOM 404 OE2 GLU A 177 4.291 -10.634 -10.297 1.00 0.00 O ATOM 0 H GLU A 177 4.157 -10.651 -5.189 1.00 0.00 H new ATOM 0 HA GLU A 177 6.684 -10.908 -6.350 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.461 -8.938 -6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.856 -9.206 -7.962 1.00 0.00 H new ATOM 0 HG2 GLU A 177 5.187 -11.612 -8.176 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.748 -11.266 -7.236 1.00 0.00 H new ATOM 411 N ARG A 178 6.229 -8.147 -4.642 1.00 0.00 N ATOM 412 CA ARG A 178 6.919 -6.997 -4.065 1.00 0.00 C ATOM 413 C ARG A 178 8.053 -7.447 -3.145 1.00 0.00 C ATOM 414 O ARG A 178 9.168 -6.918 -3.205 1.00 0.00 O ATOM 415 CB ARG A 178 5.946 -6.099 -3.300 1.00 0.00 C ATOM 416 CG ARG A 178 4.782 -5.602 -4.135 1.00 0.00 C ATOM 417 CD ARG A 178 3.880 -4.688 -3.334 1.00 0.00 C ATOM 418 NE ARG A 178 2.650 -4.342 -4.058 1.00 0.00 N ATOM 419 CZ ARG A 178 2.420 -3.191 -4.703 1.00 0.00 C ATOM 420 NH1 ARG A 178 3.369 -2.266 -4.791 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.231 -2.975 -5.248 1.00 0.00 N ATOM 0 H ARG A 178 5.261 -8.255 -4.339 1.00 0.00 H new ATOM 0 HA ARG A 178 7.345 -6.422 -4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.557 -6.649 -2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.491 -5.241 -2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.159 -5.070 -5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.207 -6.452 -4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 178 3.620 -5.172 -2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 178 4.421 -3.775 -3.085 1.00 0.00 H new ATOM 0 HE ARG A 178 1.906 -5.039 -4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 178 4.281 -2.429 -4.366 1.00 0.00 H new ATOM 0 HH12 ARG A 178 3.185 -1.392 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 178 0.500 -3.683 -5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 178 1.047 -2.101 -5.741 1.00 0.00 H new ATOM 435 N LEU A 179 7.790 -8.454 -2.330 1.00 0.00 N ATOM 436 CA LEU A 179 8.800 -8.937 -1.397 1.00 0.00 C ATOM 437 C LEU A 179 9.809 -9.869 -2.084 1.00 0.00 C ATOM 438 O LEU A 179 10.955 -10.006 -1.646 1.00 0.00 O ATOM 439 CB LEU A 179 8.156 -9.544 -0.108 1.00 0.00 C ATOM 440 CG LEU A 179 7.160 -10.717 -0.250 1.00 0.00 C ATOM 441 CD1 LEU A 179 7.854 -12.036 -0.569 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.305 -10.851 1.000 1.00 0.00 C ATOM 0 H LEU A 179 6.899 -8.949 -2.293 1.00 0.00 H new ATOM 0 HA LEU A 179 9.379 -8.079 -1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.967 -9.877 0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.642 -8.737 0.414 1.00 0.00 H new ATOM 0 HG LEU A 179 6.514 -10.483 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.109 -12.827 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.399 -11.943 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.551 -12.283 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.611 -11.683 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.947 -11.037 1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.744 -9.930 1.157 1.00 0.00 H new ATOM 454 N ARG A 180 9.390 -10.468 -3.169 1.00 0.00 N ATOM 455 CA ARG A 180 10.228 -11.359 -3.946 1.00 0.00 C ATOM 456 C ARG A 180 11.254 -10.534 -4.698 1.00 0.00 C ATOM 457 O ARG A 180 12.442 -10.836 -4.687 1.00 0.00 O ATOM 458 CB ARG A 180 9.389 -12.107 -4.948 1.00 0.00 C ATOM 459 CG ARG A 180 10.112 -13.218 -5.645 1.00 0.00 C ATOM 460 CD ARG A 180 9.461 -13.509 -6.965 1.00 0.00 C ATOM 461 NE ARG A 180 8.035 -13.822 -6.869 1.00 0.00 N ATOM 462 CZ ARG A 180 7.143 -13.483 -7.799 1.00 0.00 C ATOM 463 NH1 ARG A 180 7.528 -12.733 -8.829 1.00 0.00 N ATOM 464 NH2 ARG A 180 5.874 -13.868 -7.695 1.00 0.00 N ATOM 0 H ARG A 180 8.449 -10.353 -3.546 1.00 0.00 H new ATOM 0 HA ARG A 180 10.718 -12.067 -3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.517 -12.518 -4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.021 -11.403 -5.695 1.00 0.00 H new ATOM 0 HG2 ARG A 180 11.156 -12.943 -5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.106 -14.113 -5.023 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.590 -12.647 -7.620 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.976 -14.347 -7.435 1.00 0.00 H new ATOM 0 HE ARG A 180 7.706 -14.327 -6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.497 -12.424 -8.901 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.854 -12.468 -9.547 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.575 -14.429 -6.897 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.200 -13.602 -8.413 1.00 0.00 H new ATOM 478 N GLN A 181 10.781 -9.481 -5.362 1.00 0.00 N ATOM 479 CA GLN A 181 11.632 -8.549 -6.071 1.00 0.00 C ATOM 480 C GLN A 181 12.596 -7.853 -5.117 1.00 0.00 C ATOM 481 O GLN A 181 13.666 -7.407 -5.519 1.00 0.00 O ATOM 482 CB GLN A 181 10.798 -7.530 -6.856 1.00 0.00 C ATOM 483 CG GLN A 181 10.469 -7.887 -8.303 1.00 0.00 C ATOM 484 CD GLN A 181 9.651 -9.145 -8.545 1.00 0.00 C ATOM 485 OE1 GLN A 181 9.736 -10.151 -7.843 1.00 0.00 O ATOM 486 NE2 GLN A 181 8.844 -9.079 -9.534 1.00 0.00 N ATOM 0 H GLN A 181 9.788 -9.256 -5.419 1.00 0.00 H new ATOM 0 HA GLN A 181 12.225 -9.116 -6.788 1.00 0.00 H new ATOM 0 HB2 GLN A 181 9.861 -7.373 -6.322 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.330 -6.579 -6.852 1.00 0.00 H new ATOM 0 HG2 GLN A 181 9.933 -7.047 -8.744 1.00 0.00 H new ATOM 0 HG3 GLN A 181 11.408 -7.986 -8.847 1.00 0.00 H new ATOM 0 HE21 GLN A 181 8.797 -8.230 -10.098 1.00 0.00 H new ATOM 0 HE22 GLN A 181 8.247 -9.875 -9.759 1.00 0.00 H new ATOM 495 N TYR A 182 12.219 -7.770 -3.850 1.00 0.00 N ATOM 496 CA TYR A 182 13.103 -7.248 -2.828 1.00 0.00 C ATOM 497 C TYR A 182 14.331 -8.151 -2.734 1.00 0.00 C ATOM 498 O TYR A 182 15.473 -7.678 -2.713 1.00 0.00 O ATOM 499 CB TYR A 182 12.372 -7.161 -1.469 1.00 0.00 C ATOM 500 CG TYR A 182 13.248 -6.770 -0.294 1.00 0.00 C ATOM 501 CD1 TYR A 182 13.543 -5.442 -0.029 1.00 0.00 C ATOM 502 CD2 TYR A 182 13.783 -7.739 0.549 1.00 0.00 C ATOM 503 CE1 TYR A 182 14.345 -5.092 1.041 1.00 0.00 C ATOM 504 CE2 TYR A 182 14.584 -7.397 1.615 1.00 0.00 C ATOM 505 CZ TYR A 182 14.862 -6.072 1.858 1.00 0.00 C ATOM 506 OH TYR A 182 15.675 -5.728 2.918 1.00 0.00 O ATOM 0 H TYR A 182 11.303 -8.059 -3.508 1.00 0.00 H new ATOM 0 HA TYR A 182 13.418 -6.239 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 182 11.561 -6.437 -1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.915 -8.128 -1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 182 13.141 -4.670 -0.668 1.00 0.00 H new ATOM 0 HD2 TYR A 182 13.565 -8.780 0.363 1.00 0.00 H new ATOM 0 HE1 TYR A 182 14.565 -4.053 1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 182 14.992 -8.164 2.257 1.00 0.00 H new ATOM 0 HH TYR A 182 15.953 -6.539 3.393 1.00 0.00 H new ATOM 516 N ALA A 183 14.081 -9.443 -2.751 1.00 0.00 N ATOM 517 CA ALA A 183 15.123 -10.424 -2.663 1.00 0.00 C ATOM 518 C ALA A 183 15.899 -10.525 -3.975 1.00 0.00 C ATOM 519 O ALA A 183 17.106 -10.350 -3.986 1.00 0.00 O ATOM 520 CB ALA A 183 14.554 -11.779 -2.262 1.00 0.00 C ATOM 0 H ALA A 183 13.143 -9.836 -2.827 1.00 0.00 H new ATOM 0 HA ALA A 183 15.821 -10.104 -1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 183 15.361 -12.509 -2.201 1.00 0.00 H new ATOM 0 HB2 ALA A 183 14.066 -11.696 -1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.827 -12.103 -3.007 1.00 0.00 H new