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 -123:sc= 0.429 USER MOD Single : A 169 LYS NZ :NH3+ 177:sc= 2.35 (180deg=2.32) USER MOD Single : A 173 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 181 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.89) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -15.868 0.677 -13.011 1.00 0.00 N ATOM 2 CA GLY A 149 -15.216 1.923 -13.393 1.00 0.00 C ATOM 3 C GLY A 149 -14.600 2.596 -12.186 1.00 0.00 C ATOM 4 O GLY A 149 -14.785 2.109 -11.059 1.00 0.00 O ATOM 0 HA2 GLY A 149 -14.445 1.723 -14.137 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -15.941 2.591 -13.858 1.00 0.00 H new ATOM 10 N PRO A 150 -13.855 3.715 -12.377 1.00 0.00 N ATOM 11 CA PRO A 150 -13.205 4.449 -11.278 1.00 0.00 C ATOM 12 C PRO A 150 -14.193 4.824 -10.171 1.00 0.00 C ATOM 13 O PRO A 150 -14.012 4.421 -9.015 1.00 0.00 O ATOM 14 CB PRO A 150 -12.655 5.703 -11.967 1.00 0.00 C ATOM 15 CG PRO A 150 -12.434 5.273 -13.369 1.00 0.00 C ATOM 16 CD PRO A 150 -13.568 4.339 -13.684 1.00 0.00 C ATOM 0 HA PRO A 150 -12.439 3.855 -10.781 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -13.361 6.532 -11.910 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -11.729 6.040 -11.502 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -12.429 6.127 -14.046 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -11.471 4.774 -13.480 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -14.434 4.873 -14.076 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -13.285 3.598 -14.432 1.00 0.00 H new ATOM 24 N GLY A 151 -15.219 5.573 -10.530 1.00 0.00 N ATOM 25 CA GLY A 151 -16.265 5.942 -9.601 1.00 0.00 C ATOM 26 C GLY A 151 -15.800 6.911 -8.539 1.00 0.00 C ATOM 27 O GLY A 151 -15.848 8.125 -8.723 1.00 0.00 O ATOM 0 H GLY A 151 -15.349 5.941 -11.472 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -17.093 6.387 -10.153 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -16.650 5.043 -9.120 1.00 0.00 H new ATOM 31 N SER A 152 -15.327 6.370 -7.453 1.00 0.00 N ATOM 32 CA SER A 152 -14.884 7.149 -6.332 1.00 0.00 C ATOM 33 C SER A 152 -13.357 7.073 -6.222 1.00 0.00 C ATOM 34 O SER A 152 -12.774 7.681 -5.343 1.00 0.00 O ATOM 35 CB SER A 152 -15.582 6.616 -5.055 1.00 0.00 C ATOM 36 OG SER A 152 -15.272 7.370 -3.892 1.00 0.00 O ATOM 0 H SER A 152 -15.237 5.363 -7.319 1.00 0.00 H new ATOM 0 HA SER A 152 -15.150 8.198 -6.460 1.00 0.00 H new ATOM 0 HB2 SER A 152 -16.661 6.624 -5.208 1.00 0.00 H new ATOM 0 HB3 SER A 152 -15.290 5.578 -4.896 1.00 0.00 H new ATOM 0 HG SER A 152 -14.891 6.778 -3.210 1.00 0.00 H new ATOM 42 N GLU A 153 -12.738 6.373 -7.190 1.00 0.00 N ATOM 43 CA GLU A 153 -11.282 6.079 -7.253 1.00 0.00 C ATOM 44 C GLU A 153 -10.394 7.264 -6.858 1.00 0.00 C ATOM 45 O GLU A 153 -9.379 7.084 -6.176 1.00 0.00 O ATOM 46 CB GLU A 153 -10.907 5.653 -8.680 1.00 0.00 C ATOM 47 CG GLU A 153 -9.438 5.307 -8.877 1.00 0.00 C ATOM 48 CD GLU A 153 -9.083 5.087 -10.323 1.00 0.00 C ATOM 49 OE1 GLU A 153 -8.715 6.061 -11.004 1.00 0.00 O ATOM 50 OE2 GLU A 153 -9.147 3.932 -10.800 1.00 0.00 O ATOM 0 H GLU A 153 -13.249 5.980 -7.980 1.00 0.00 H new ATOM 0 HA GLU A 153 -11.103 5.283 -6.531 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -11.510 4.788 -8.956 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -11.171 6.458 -9.366 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -8.822 6.111 -8.474 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -9.201 4.408 -8.308 1.00 0.00 H new ATOM 57 N ASP A 154 -10.789 8.450 -7.263 1.00 0.00 N ATOM 58 CA ASP A 154 -9.988 9.648 -7.046 1.00 0.00 C ATOM 59 C ASP A 154 -9.840 9.962 -5.571 1.00 0.00 C ATOM 60 O ASP A 154 -8.738 10.165 -5.086 1.00 0.00 O ATOM 61 CB ASP A 154 -10.595 10.856 -7.766 1.00 0.00 C ATOM 62 CG ASP A 154 -9.712 12.092 -7.689 1.00 0.00 C ATOM 63 OD1 ASP A 154 -8.846 12.252 -8.573 1.00 0.00 O ATOM 64 OD2 ASP A 154 -9.890 12.944 -6.767 1.00 0.00 O ATOM 0 H ASP A 154 -11.669 8.618 -7.750 1.00 0.00 H new ATOM 0 HA ASP A 154 -9.000 9.445 -7.459 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -10.766 10.602 -8.812 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -11.568 11.082 -7.330 1.00 0.00 H new ATOM 69 N ASP A 155 -10.930 9.938 -4.859 1.00 0.00 N ATOM 70 CA ASP A 155 -10.924 10.333 -3.460 1.00 0.00 C ATOM 71 C ASP A 155 -11.203 9.116 -2.574 1.00 0.00 C ATOM 72 O ASP A 155 -11.690 9.226 -1.459 1.00 0.00 O ATOM 73 CB ASP A 155 -11.973 11.444 -3.250 1.00 0.00 C ATOM 74 CG ASP A 155 -11.903 12.120 -1.893 1.00 0.00 C ATOM 75 OD1 ASP A 155 -11.051 13.017 -1.698 1.00 0.00 O ATOM 76 OD2 ASP A 155 -12.718 11.799 -1.002 1.00 0.00 O ATOM 0 H ASP A 155 -11.841 9.650 -5.216 1.00 0.00 H new ATOM 0 HA ASP A 155 -9.946 10.724 -3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -11.846 12.199 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -12.968 11.018 -3.380 1.00 0.00 H new ATOM 81 N ASP A 156 -10.819 7.964 -3.044 1.00 0.00 N ATOM 82 CA ASP A 156 -11.076 6.744 -2.326 1.00 0.00 C ATOM 83 C ASP A 156 -9.803 5.999 -2.325 1.00 0.00 C ATOM 84 O ASP A 156 -8.845 6.416 -2.964 1.00 0.00 O ATOM 85 CB ASP A 156 -12.086 5.866 -3.049 1.00 0.00 C ATOM 86 CG ASP A 156 -12.961 5.042 -2.135 1.00 0.00 C ATOM 87 OD1 ASP A 156 -12.439 4.341 -1.237 1.00 0.00 O ATOM 88 OD2 ASP A 156 -14.200 5.091 -2.292 1.00 0.00 O ATOM 0 H ASP A 156 -10.323 7.841 -3.927 1.00 0.00 H new ATOM 0 HA ASP A 156 -11.461 6.983 -1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -12.722 6.499 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -11.551 5.196 -3.722 1.00 0.00 H new ATOM 93 N ILE A 157 -9.798 4.908 -1.679 1.00 0.00 N ATOM 94 CA ILE A 157 -8.671 4.049 -1.595 1.00 0.00 C ATOM 95 C ILE A 157 -9.206 2.647 -1.653 1.00 0.00 C ATOM 96 O ILE A 157 -9.723 2.112 -0.663 1.00 0.00 O ATOM 97 CB ILE A 157 -7.890 4.312 -0.292 1.00 0.00 C ATOM 98 CG1 ILE A 157 -7.213 5.709 -0.327 1.00 0.00 C ATOM 99 CG2 ILE A 157 -6.871 3.205 0.001 1.00 0.00 C ATOM 100 CD1 ILE A 157 -6.053 5.832 -1.306 1.00 0.00 C ATOM 0 H ILE A 157 -10.610 4.563 -1.167 1.00 0.00 H new ATOM 0 HA ILE A 157 -7.969 4.221 -2.411 1.00 0.00 H new ATOM 0 HB ILE A 157 -8.609 4.304 0.527 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -7.965 6.456 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -6.853 5.948 0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -6.344 3.432 0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -7.389 2.251 0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -6.154 3.144 -0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -5.644 6.841 -1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -5.277 5.114 -1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -6.407 5.629 -2.317 1.00 0.00 H new ATOM 112 N ASP A 158 -9.173 2.097 -2.824 1.00 0.00 N ATOM 113 CA ASP A 158 -9.758 0.810 -3.070 1.00 0.00 C ATOM 114 C ASP A 158 -8.907 0.074 -4.085 1.00 0.00 C ATOM 115 O ASP A 158 -9.139 0.147 -5.284 1.00 0.00 O ATOM 116 CB ASP A 158 -11.206 0.994 -3.584 1.00 0.00 C ATOM 117 CG ASP A 158 -11.990 -0.293 -3.706 1.00 0.00 C ATOM 118 OD1 ASP A 158 -11.951 -0.933 -4.767 1.00 0.00 O ATOM 119 OD2 ASP A 158 -12.688 -0.663 -2.744 1.00 0.00 O ATOM 0 H ASP A 158 -8.739 2.525 -3.642 1.00 0.00 H new ATOM 0 HA ASP A 158 -9.795 0.224 -2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -11.736 1.666 -2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -11.174 1.480 -4.559 1.00 0.00 H new ATOM 124 N LEU A 159 -7.843 -0.520 -3.606 1.00 0.00 N ATOM 125 CA LEU A 159 -6.930 -1.259 -4.477 1.00 0.00 C ATOM 126 C LEU A 159 -6.980 -2.739 -4.156 1.00 0.00 C ATOM 127 O LEU A 159 -6.656 -3.593 -4.988 1.00 0.00 O ATOM 128 CB LEU A 159 -5.471 -0.707 -4.462 1.00 0.00 C ATOM 129 CG LEU A 159 -4.655 -0.761 -3.145 1.00 0.00 C ATOM 130 CD1 LEU A 159 -3.206 -0.410 -3.428 1.00 0.00 C ATOM 131 CD2 LEU A 159 -5.199 0.203 -2.097 1.00 0.00 C ATOM 0 H LEU A 159 -7.578 -0.513 -2.621 1.00 0.00 H new ATOM 0 HA LEU A 159 -7.278 -1.112 -5.500 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -4.907 -1.251 -5.220 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -5.511 0.335 -4.781 1.00 0.00 H new ATOM 0 HG LEU A 159 -4.736 -1.774 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -2.634 -0.449 -2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -2.791 -1.124 -4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -3.150 0.595 -3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -4.598 0.132 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -5.156 1.222 -2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -6.233 -0.055 -1.867 1.00 0.00 H new ATOM 143 N PHE A 160 -7.424 -3.032 -2.965 1.00 0.00 N ATOM 144 CA PHE A 160 -7.648 -4.382 -2.494 1.00 0.00 C ATOM 145 C PHE A 160 -9.062 -4.454 -1.972 1.00 0.00 C ATOM 146 O PHE A 160 -9.381 -5.267 -1.106 1.00 0.00 O ATOM 147 CB PHE A 160 -6.670 -4.752 -1.362 1.00 0.00 C ATOM 148 CG PHE A 160 -5.232 -4.872 -1.774 1.00 0.00 C ATOM 149 CD1 PHE A 160 -4.785 -6.001 -2.440 1.00 0.00 C ATOM 150 CD2 PHE A 160 -4.322 -3.873 -1.472 1.00 0.00 C ATOM 151 CE1 PHE A 160 -3.461 -6.127 -2.803 1.00 0.00 C ATOM 152 CE2 PHE A 160 -2.995 -3.990 -1.835 1.00 0.00 C ATOM 153 CZ PHE A 160 -2.563 -5.120 -2.502 1.00 0.00 C ATOM 0 H PHE A 160 -7.649 -2.320 -2.270 1.00 0.00 H new ATOM 0 HA PHE A 160 -7.488 -5.082 -3.314 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -6.745 -3.999 -0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -6.986 -5.699 -0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -5.481 -6.792 -2.678 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -4.655 -2.991 -0.946 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -3.125 -7.012 -3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -2.297 -3.201 -1.598 1.00 0.00 H new ATOM 0 HZ PHE A 160 -1.526 -5.216 -2.788 1.00 0.00 H new ATOM 237 N GLU A 167 -10.575 -9.999 -4.041 1.00 0.00 N ATOM 238 CA GLU A 167 -9.301 -9.487 -4.522 1.00 0.00 C ATOM 239 C GLU A 167 -8.113 -10.196 -3.811 1.00 0.00 C ATOM 240 O GLU A 167 -6.931 -9.844 -4.026 1.00 0.00 O ATOM 241 CB GLU A 167 -9.205 -7.990 -4.309 1.00 0.00 C ATOM 242 CG GLU A 167 -8.149 -7.342 -5.192 1.00 0.00 C ATOM 243 CD GLU A 167 -8.604 -7.136 -6.618 1.00 0.00 C ATOM 244 OE1 GLU A 167 -9.344 -6.178 -6.884 1.00 0.00 O ATOM 245 OE2 GLU A 167 -8.203 -7.906 -7.505 1.00 0.00 O ATOM 0 HA GLU A 167 -9.245 -9.695 -5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.174 -7.534 -4.513 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -8.972 -7.789 -3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -7.870 -6.379 -4.765 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.253 -7.963 -5.190 1.00 0.00 H new ATOM 252 N ASP A 168 -8.424 -11.197 -2.985 1.00 0.00 N ATOM 253 CA ASP A 168 -7.398 -11.954 -2.204 1.00 0.00 C ATOM 254 C ASP A 168 -6.324 -12.550 -3.126 1.00 0.00 C ATOM 255 O ASP A 168 -5.156 -12.672 -2.752 1.00 0.00 O ATOM 256 CB ASP A 168 -8.045 -13.037 -1.335 1.00 0.00 C ATOM 257 CG ASP A 168 -7.041 -13.803 -0.494 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.546 -13.250 0.511 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.775 -14.972 -0.791 1.00 0.00 O ATOM 0 H ASP A 168 -9.380 -11.517 -2.827 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.906 -11.246 -1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.783 -12.575 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.582 -13.736 -1.976 1.00 0.00 H new ATOM 264 N LYS A 169 -6.745 -12.846 -4.345 1.00 0.00 N ATOM 265 CA LYS A 169 -5.890 -13.243 -5.475 1.00 0.00 C ATOM 266 C LYS A 169 -4.620 -12.369 -5.554 1.00 0.00 C ATOM 267 O LYS A 169 -3.506 -12.873 -5.580 1.00 0.00 O ATOM 268 CB LYS A 169 -6.700 -13.054 -6.784 1.00 0.00 C ATOM 269 CG LYS A 169 -7.684 -11.884 -6.670 1.00 0.00 C ATOM 270 CD LYS A 169 -8.007 -11.168 -7.948 1.00 0.00 C ATOM 271 CE LYS A 169 -6.792 -10.537 -8.560 1.00 0.00 C ATOM 272 NZ LYS A 169 -7.158 -9.478 -9.510 1.00 0.00 N ATOM 0 H LYS A 169 -7.734 -12.818 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.586 -14.281 -5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -6.016 -12.877 -7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -7.246 -13.970 -7.011 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.614 -12.258 -6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -7.276 -11.160 -5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -8.447 -11.870 -8.656 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.756 -10.400 -7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -6.162 -10.121 -7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -6.203 -11.299 -9.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -6.295 -9.028 -9.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -7.696 -9.890 -10.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.742 -8.765 -9.027 1.00 0.00 H new ATOM 286 N GLU A 170 -4.793 -11.054 -5.553 1.00 0.00 N ATOM 287 CA GLU A 170 -3.673 -10.166 -5.644 1.00 0.00 C ATOM 288 C GLU A 170 -3.102 -9.811 -4.344 1.00 0.00 C ATOM 289 O GLU A 170 -1.963 -9.411 -4.281 1.00 0.00 O ATOM 290 CB GLU A 170 -3.874 -8.988 -6.562 1.00 0.00 C ATOM 291 CG GLU A 170 -3.440 -9.334 -7.959 1.00 0.00 C ATOM 292 CD GLU A 170 -3.733 -8.281 -8.976 1.00 0.00 C ATOM 293 OE1 GLU A 170 -2.938 -7.363 -9.137 1.00 0.00 O ATOM 294 OE2 GLU A 170 -4.750 -8.385 -9.673 1.00 0.00 O ATOM 0 H GLU A 170 -5.701 -10.593 -5.490 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.906 -10.757 -6.144 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -4.924 -8.694 -6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.304 -8.133 -6.198 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.368 -9.529 -7.955 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -3.931 -10.259 -8.260 1.00 0.00 H new ATOM 301 N ALA A 171 -3.873 -9.968 -3.292 1.00 0.00 N ATOM 302 CA ALA A 171 -3.330 -9.796 -1.971 1.00 0.00 C ATOM 303 C ALA A 171 -2.176 -10.782 -1.817 1.00 0.00 C ATOM 304 O ALA A 171 -1.098 -10.404 -1.412 1.00 0.00 O ATOM 305 CB ALA A 171 -4.392 -10.020 -0.907 1.00 0.00 C ATOM 0 H ALA A 171 -4.863 -10.211 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 171 -2.972 -8.775 -1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -3.952 -9.883 0.081 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.202 -9.304 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.784 -11.033 -0.992 1.00 0.00 H new ATOM 311 N ALA A 172 -2.416 -12.015 -2.272 1.00 0.00 N ATOM 312 CA ALA A 172 -1.438 -13.092 -2.270 1.00 0.00 C ATOM 313 C ALA A 172 -0.374 -12.909 -3.360 1.00 0.00 C ATOM 314 O ALA A 172 0.819 -12.921 -3.063 1.00 0.00 O ATOM 315 CB ALA A 172 -2.140 -14.424 -2.455 1.00 0.00 C ATOM 0 H ALA A 172 -3.318 -12.292 -2.659 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.928 -13.071 -1.307 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -1.403 -15.227 -2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.848 -14.579 -1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.675 -14.425 -3.405 1.00 0.00 H new ATOM 321 N GLN A 173 -0.809 -12.750 -4.618 1.00 0.00 N ATOM 322 CA GLN A 173 0.109 -12.597 -5.746 1.00 0.00 C ATOM 323 C GLN A 173 1.071 -11.441 -5.588 1.00 0.00 C ATOM 324 O GLN A 173 2.274 -11.647 -5.582 1.00 0.00 O ATOM 325 CB GLN A 173 -0.629 -12.499 -7.053 1.00 0.00 C ATOM 326 CG GLN A 173 -1.195 -13.828 -7.518 1.00 0.00 C ATOM 327 CD GLN A 173 -1.914 -13.740 -8.840 1.00 0.00 C ATOM 328 OE1 GLN A 173 -2.477 -12.605 -9.122 1.00 0.00 O flip ATOM 329 NE2 GLN A 173 -1.950 -14.699 -9.612 1.00 0.00 N flip ATOM 0 H GLN A 173 -1.795 -12.725 -4.876 1.00 0.00 H new ATOM 0 HA GLN A 173 0.713 -13.505 -5.755 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.442 -11.780 -6.951 1.00 0.00 H new ATOM 0 HB3 GLN A 173 0.046 -12.111 -7.816 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -0.384 -14.551 -7.601 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.883 -14.206 -6.762 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -1.496 -15.576 -9.357 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -2.434 -14.616 -10.506 1.00 0.00 H new ATOM 338 N LEU A 174 0.546 -10.238 -5.429 1.00 0.00 N ATOM 339 CA LEU A 174 1.386 -9.044 -5.254 1.00 0.00 C ATOM 340 C LEU A 174 2.335 -9.216 -4.083 1.00 0.00 C ATOM 341 O LEU A 174 3.513 -8.873 -4.168 1.00 0.00 O ATOM 342 CB LEU A 174 0.520 -7.831 -5.038 1.00 0.00 C ATOM 343 CG LEU A 174 -0.466 -7.535 -6.157 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.307 -6.322 -5.817 1.00 0.00 C ATOM 345 CD2 LEU A 174 0.249 -7.327 -7.472 1.00 0.00 C ATOM 0 H LEU A 174 -0.457 -10.052 -5.416 1.00 0.00 H new ATOM 0 HA LEU A 174 1.978 -8.908 -6.159 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.036 -7.961 -4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 174 1.165 -6.963 -4.904 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.123 -8.398 -6.262 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.007 -6.125 -6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -1.862 -6.510 -4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -0.659 -5.457 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -0.481 -7.117 -8.254 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.937 -6.486 -7.383 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.807 -8.227 -7.729 1.00 0.00 H new ATOM 357 N ARG A 175 1.800 -9.747 -3.007 1.00 0.00 N ATOM 358 CA ARG A 175 2.570 -10.119 -1.810 1.00 0.00 C ATOM 359 C ARG A 175 3.811 -10.933 -2.184 1.00 0.00 C ATOM 360 O ARG A 175 4.943 -10.492 -1.956 1.00 0.00 O ATOM 361 CB ARG A 175 1.660 -10.930 -0.869 1.00 0.00 C ATOM 362 CG ARG A 175 2.305 -11.695 0.277 1.00 0.00 C ATOM 363 CD ARG A 175 1.237 -12.532 0.981 1.00 0.00 C ATOM 364 NE ARG A 175 1.786 -13.462 1.974 1.00 0.00 N ATOM 365 CZ ARG A 175 1.192 -14.615 2.359 1.00 0.00 C ATOM 366 NH1 ARG A 175 -0.007 -14.964 1.866 1.00 0.00 N ATOM 367 NH2 ARG A 175 1.788 -15.402 3.251 1.00 0.00 N ATOM 0 H ARG A 175 0.802 -9.941 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 175 2.911 -9.214 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.929 -10.244 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.107 -11.646 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.100 -12.339 -0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.764 -11.001 0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.528 -11.865 1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 175 0.679 -13.097 0.235 1.00 0.00 H new ATOM 0 HE ARG A 175 2.679 -13.222 2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -0.479 -14.358 1.195 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -0.446 -15.835 2.163 1.00 0.00 H new ATOM 0 HH21 ARG A 175 2.691 -15.136 3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 175 1.342 -16.272 3.543 1.00 0.00 H new ATOM 381 N GLU A 176 3.592 -12.057 -2.837 1.00 0.00 N ATOM 382 CA GLU A 176 4.652 -12.993 -3.121 1.00 0.00 C ATOM 383 C GLU A 176 5.606 -12.492 -4.221 1.00 0.00 C ATOM 384 O GLU A 176 6.833 -12.624 -4.093 1.00 0.00 O ATOM 385 CB GLU A 176 4.060 -14.394 -3.416 1.00 0.00 C ATOM 386 CG GLU A 176 3.319 -14.550 -4.744 1.00 0.00 C ATOM 387 CD GLU A 176 4.151 -15.256 -5.778 1.00 0.00 C ATOM 388 OE1 GLU A 176 5.143 -14.696 -6.241 1.00 0.00 O ATOM 389 OE2 GLU A 176 3.811 -16.401 -6.138 1.00 0.00 O ATOM 0 H GLU A 176 2.676 -12.343 -3.183 1.00 0.00 H new ATOM 0 HA GLU A 176 5.277 -13.081 -2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 176 4.872 -15.121 -3.390 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.374 -14.653 -2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.396 -15.107 -4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 176 3.035 -13.566 -5.118 1.00 0.00 H new ATOM 396 N GLU A 177 5.054 -11.882 -5.265 1.00 0.00 N ATOM 397 CA GLU A 177 5.853 -11.403 -6.397 1.00 0.00 C ATOM 398 C GLU A 177 6.801 -10.310 -5.964 1.00 0.00 C ATOM 399 O GLU A 177 8.001 -10.337 -6.291 1.00 0.00 O ATOM 400 CB GLU A 177 4.970 -10.874 -7.528 1.00 0.00 C ATOM 401 CG GLU A 177 4.017 -11.891 -8.125 1.00 0.00 C ATOM 402 CD GLU A 177 3.164 -11.294 -9.220 1.00 0.00 C ATOM 403 OE1 GLU A 177 2.349 -10.389 -8.939 1.00 0.00 O ATOM 404 OE2 GLU A 177 3.295 -11.704 -10.398 1.00 0.00 O ATOM 0 H GLU A 177 4.053 -11.705 -5.354 1.00 0.00 H new ATOM 0 HA GLU A 177 6.422 -12.257 -6.764 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.390 -10.031 -7.152 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.612 -10.490 -8.321 1.00 0.00 H new ATOM 0 HG2 GLU A 177 4.586 -12.730 -8.526 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.373 -12.289 -7.340 1.00 0.00 H new ATOM 411 N ARG A 178 6.274 -9.373 -5.198 1.00 0.00 N ATOM 412 CA ARG A 178 7.038 -8.226 -4.763 1.00 0.00 C ATOM 413 C ARG A 178 8.095 -8.589 -3.758 1.00 0.00 C ATOM 414 O ARG A 178 9.175 -8.037 -3.808 1.00 0.00 O ATOM 415 CB ARG A 178 6.136 -7.114 -4.247 1.00 0.00 C ATOM 416 CG ARG A 178 5.272 -6.509 -5.330 1.00 0.00 C ATOM 417 CD ARG A 178 4.267 -5.514 -4.781 1.00 0.00 C ATOM 418 NE ARG A 178 3.463 -4.944 -5.863 1.00 0.00 N ATOM 419 CZ ARG A 178 2.213 -4.480 -5.762 1.00 0.00 C ATOM 420 NH1 ARG A 178 1.561 -4.533 -4.604 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.615 -3.971 -6.840 1.00 0.00 N ATOM 0 H ARG A 178 5.311 -9.388 -4.863 1.00 0.00 H new ATOM 0 HA ARG A 178 7.558 -7.847 -5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.497 -7.508 -3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.750 -6.332 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.908 -6.012 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.742 -7.304 -5.855 1.00 0.00 H new ATOM 0 HD2 ARG A 178 3.617 -6.007 -4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 178 4.788 -4.718 -4.250 1.00 0.00 H new ATOM 0 HE ARG A 178 3.899 -4.896 -6.784 1.00 0.00 H new ATOM 0 HH11 ARG A 178 2.014 -4.931 -3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.608 -4.176 -4.539 1.00 0.00 H new ATOM 0 HH21 ARG A 178 2.111 -3.938 -7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 178 0.662 -3.614 -6.774 1.00 0.00 H new ATOM 435 N LEU A 179 7.814 -9.545 -2.868 1.00 0.00 N ATOM 436 CA LEU A 179 8.821 -9.943 -1.886 1.00 0.00 C ATOM 437 C LEU A 179 9.983 -10.647 -2.571 1.00 0.00 C ATOM 438 O LEU A 179 11.136 -10.494 -2.175 1.00 0.00 O ATOM 439 CB LEU A 179 8.221 -10.763 -0.695 1.00 0.00 C ATOM 440 CG LEU A 179 7.616 -12.160 -0.965 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.687 -13.237 -1.096 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.630 -12.528 0.120 1.00 0.00 C ATOM 0 H LEU A 179 6.926 -10.043 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 179 9.213 -9.035 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.009 -10.886 0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.443 -10.153 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 179 7.093 -12.105 -1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.213 -14.200 -1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.351 -12.991 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.263 -13.291 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.214 -13.514 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.139 -12.543 1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.826 -11.793 0.145 1.00 0.00 H new ATOM 454 N ARG A 180 9.679 -11.388 -3.636 1.00 0.00 N ATOM 455 CA ARG A 180 10.713 -12.052 -4.404 1.00 0.00 C ATOM 456 C ARG A 180 11.583 -11.030 -5.123 1.00 0.00 C ATOM 457 O ARG A 180 12.811 -11.126 -5.099 1.00 0.00 O ATOM 458 CB ARG A 180 10.133 -13.082 -5.379 1.00 0.00 C ATOM 459 CG ARG A 180 9.517 -14.296 -4.699 1.00 0.00 C ATOM 460 CD ARG A 180 9.068 -15.351 -5.703 1.00 0.00 C ATOM 461 NE ARG A 180 7.906 -14.951 -6.508 1.00 0.00 N ATOM 462 CZ ARG A 180 7.808 -15.051 -7.840 1.00 0.00 C ATOM 463 NH1 ARG A 180 8.862 -15.393 -8.580 1.00 0.00 N ATOM 464 NH2 ARG A 180 6.646 -14.812 -8.412 1.00 0.00 N ATOM 0 H ARG A 180 8.730 -11.539 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 180 11.342 -12.604 -3.705 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.374 -12.598 -5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.923 -13.416 -6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.243 -14.734 -4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.663 -13.980 -4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.899 -15.580 -6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.828 -16.269 -5.167 1.00 0.00 H new ATOM 0 HE ARG A 180 7.105 -14.564 -6.010 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.759 -15.583 -8.133 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.772 -15.465 -9.593 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.840 -14.556 -7.842 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.552 -14.883 -9.425 1.00 0.00 H new ATOM 478 N GLN A 181 10.946 -10.028 -5.713 1.00 0.00 N ATOM 479 CA GLN A 181 11.669 -8.954 -6.389 1.00 0.00 C ATOM 480 C GLN A 181 12.460 -8.113 -5.400 1.00 0.00 C ATOM 481 O GLN A 181 13.568 -7.689 -5.687 1.00 0.00 O ATOM 482 CB GLN A 181 10.727 -8.065 -7.205 1.00 0.00 C ATOM 483 CG GLN A 181 10.145 -8.729 -8.435 1.00 0.00 C ATOM 484 CD GLN A 181 11.220 -9.127 -9.434 1.00 0.00 C ATOM 485 OE1 GLN A 181 12.272 -8.494 -9.527 1.00 0.00 O ATOM 486 NE2 GLN A 181 10.961 -10.143 -10.192 1.00 0.00 N ATOM 0 H GLN A 181 9.931 -9.934 -5.739 1.00 0.00 H new ATOM 0 HA GLN A 181 12.369 -9.427 -7.078 1.00 0.00 H new ATOM 0 HB2 GLN A 181 9.909 -7.738 -6.563 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.268 -7.170 -7.512 1.00 0.00 H new ATOM 0 HG2 GLN A 181 9.583 -9.614 -8.137 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.440 -8.050 -8.914 1.00 0.00 H new ATOM 0 HE21 GLN A 181 10.079 -10.645 -10.088 1.00 0.00 H new ATOM 0 HE22 GLN A 181 11.639 -10.442 -10.893 1.00 0.00 H new ATOM 495 N TYR A 182 11.885 -7.882 -4.243 1.00 0.00 N ATOM 496 CA TYR A 182 12.518 -7.109 -3.173 1.00 0.00 C ATOM 497 C TYR A 182 13.753 -7.837 -2.680 1.00 0.00 C ATOM 498 O TYR A 182 14.782 -7.229 -2.456 1.00 0.00 O ATOM 499 CB TYR A 182 11.513 -6.896 -2.031 1.00 0.00 C ATOM 500 CG TYR A 182 11.863 -5.786 -1.067 1.00 0.00 C ATOM 501 CD1 TYR A 182 11.870 -4.470 -1.495 1.00 0.00 C ATOM 502 CD2 TYR A 182 12.155 -6.043 0.265 1.00 0.00 C ATOM 503 CE1 TYR A 182 12.162 -3.439 -0.637 1.00 0.00 C ATOM 504 CE2 TYR A 182 12.444 -5.012 1.139 1.00 0.00 C ATOM 505 CZ TYR A 182 12.445 -3.710 0.679 1.00 0.00 C ATOM 506 OH TYR A 182 12.733 -2.669 1.544 1.00 0.00 O ATOM 0 H TYR A 182 10.954 -8.225 -4.005 1.00 0.00 H new ATOM 0 HA TYR A 182 12.823 -6.134 -3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 182 10.535 -6.686 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.420 -7.827 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 182 11.641 -4.249 -2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 182 12.156 -7.062 0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 182 12.169 -2.420 -0.995 1.00 0.00 H new ATOM 0 HE2 TYR A 182 12.667 -5.223 2.174 1.00 0.00 H new ATOM 0 HH TYR A 182 12.910 -3.027 2.439 1.00 0.00 H new ATOM 516 N ALA A 183 13.656 -9.142 -2.556 1.00 0.00 N ATOM 517 CA ALA A 183 14.778 -9.950 -2.130 1.00 0.00 C ATOM 518 C ALA A 183 15.908 -9.932 -3.167 1.00 0.00 C ATOM 519 O ALA A 183 17.059 -9.686 -2.824 1.00 0.00 O ATOM 520 CB ALA A 183 14.333 -11.380 -1.850 1.00 0.00 C ATOM 0 H ALA A 183 12.804 -9.670 -2.746 1.00 0.00 H new ATOM 0 HA ALA A 183 15.166 -9.518 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 183 15.191 -11.972 -1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.580 -11.379 -1.062 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.910 -11.813 -2.756 1.00 0.00 H new