USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 Set 1.1: A 107 CYS SG : rot 100:sc= -1.43 USER MOD Set 1.2: A 109 HIS : no HD1:sc=-0.00672 X(o=-4.3,f=-4.3) USER MOD Set 1.3: A 110 CYS SG : rot -53:sc= -0.12 USER MOD Set 1.4: A 123 HIS : no HD1:sc= -2.89 K(o=-4.3,f=-6.9) USER MOD Set 1.5: A 127 HIS : no HD1:sc= 0.184 K(o=-4.3,f=-6.7) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -170:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0415) USER MOD Single : A 119 ASN : amide:sc=-0.00307 K(o=-0.0031,f=-1.4) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.888 X(o=-0.89,f=-0.72) USER MOD Single : A 128 THR OG1 : rot -43:sc= 0.718 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.296 -9.276 -1.264 1.00 0.00 N ATOM 105 CA LYS A 103 10.618 -7.938 -0.782 1.00 0.00 C ATOM 106 C LYS A 103 9.627 -7.492 0.288 1.00 0.00 C ATOM 107 O LYS A 103 8.496 -7.974 0.361 1.00 0.00 O ATOM 108 CB LYS A 103 10.614 -6.941 -1.944 1.00 0.00 C ATOM 109 CG LYS A 103 11.924 -6.895 -2.710 1.00 0.00 C ATOM 110 CD LYS A 103 11.935 -7.892 -3.857 1.00 0.00 C ATOM 111 CE LYS A 103 13.175 -7.733 -4.723 1.00 0.00 C ATOM 112 NZ LYS A 103 14.352 -8.436 -4.141 1.00 0.00 N ATOM 0 HA LYS A 103 11.614 -7.968 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.809 -7.201 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.394 -5.946 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.084 -5.889 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.750 -7.109 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.896 -8.906 -3.459 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.043 -7.755 -4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 103 12.974 -8.125 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.405 -6.674 -4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.177 -8.304 -4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.560 -8.045 -3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.143 -9.451 -4.055 1.00 0.00 H new ATOM 126 N PRO A 104 10.058 -6.549 1.138 1.00 0.00 N ATOM 127 CA PRO A 104 9.223 -6.015 2.219 1.00 0.00 C ATOM 128 C PRO A 104 8.075 -5.158 1.695 1.00 0.00 C ATOM 129 O PRO A 104 7.214 -4.722 2.459 1.00 0.00 O ATOM 130 CB PRO A 104 10.198 -5.163 3.034 1.00 0.00 C ATOM 131 CG PRO A 104 11.263 -4.775 2.066 1.00 0.00 C ATOM 132 CD PRO A 104 11.394 -5.929 1.110 1.00 0.00 C ATOM 0 HA PRO A 104 8.746 -6.808 2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.704 -4.286 3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.610 -5.725 3.872 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.996 -3.859 1.538 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.206 -4.584 2.579 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.660 -5.592 0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.168 -6.628 1.427 1.00 0.00 H new ATOM 140 N PHE A 105 8.069 -4.920 0.388 1.00 0.00 N ATOM 141 CA PHE A 105 7.027 -4.114 -0.238 1.00 0.00 C ATOM 142 C PHE A 105 6.860 -4.488 -1.708 1.00 0.00 C ATOM 143 O PHE A 105 7.685 -4.130 -2.547 1.00 0.00 O ATOM 144 CB PHE A 105 7.360 -2.626 -0.113 1.00 0.00 C ATOM 145 CG PHE A 105 7.791 -2.222 1.268 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.854 -2.025 2.270 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.132 -2.039 1.564 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.248 -1.652 3.541 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.531 -1.667 2.834 1.00 0.00 C ATOM 150 CZ PHE A 105 8.588 -1.474 3.824 1.00 0.00 C ATOM 0 H PHE A 105 8.774 -5.274 -0.259 1.00 0.00 H new ATOM 0 HA PHE A 105 6.088 -4.314 0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.153 -2.379 -0.819 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.485 -2.041 -0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.805 -2.164 2.055 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.874 -2.189 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.508 -1.500 4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.580 -1.527 3.052 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.898 -1.185 4.817 1.00 0.00 H new ATOM 160 N GLU A 106 5.786 -5.211 -2.009 1.00 0.00 N ATOM 161 CA GLU A 106 5.510 -5.635 -3.377 1.00 0.00 C ATOM 162 C GLU A 106 4.154 -5.115 -3.845 1.00 0.00 C ATOM 163 O GLU A 106 3.204 -5.036 -3.066 1.00 0.00 O ATOM 164 CB GLU A 106 5.547 -7.161 -3.479 1.00 0.00 C ATOM 165 CG GLU A 106 5.739 -7.672 -4.897 1.00 0.00 C ATOM 166 CD GLU A 106 6.057 -9.153 -4.946 1.00 0.00 C ATOM 167 OE1 GLU A 106 6.918 -9.601 -4.158 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.447 -9.865 -5.770 1.00 0.00 O ATOM 0 H GLU A 106 5.093 -5.515 -1.325 1.00 0.00 H new ATOM 0 HA GLU A 106 6.282 -5.217 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.355 -7.539 -2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.618 -7.566 -3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.835 -7.479 -5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.546 -7.115 -5.374 1.00 0.00 H new ATOM 175 N CYS A 107 4.071 -4.762 -5.124 1.00 0.00 N ATOM 176 CA CYS A 107 2.833 -4.249 -5.697 1.00 0.00 C ATOM 177 C CYS A 107 1.996 -5.382 -6.286 1.00 0.00 C ATOM 178 O CYS A 107 1.911 -5.537 -7.505 1.00 0.00 O ATOM 179 CB CYS A 107 3.139 -3.211 -6.778 1.00 0.00 C ATOM 180 SG CYS A 107 1.681 -2.277 -7.345 1.00 0.00 S ATOM 0 H CYS A 107 4.847 -4.822 -5.783 1.00 0.00 H new ATOM 0 HA CYS A 107 2.261 -3.775 -4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.880 -2.510 -6.394 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.590 -3.715 -7.633 1.00 0.00 H new ATOM 0 HG CYS A 107 1.655 -1.116 -6.761 1.00 0.00 H new ATOM 185 N THR A 108 1.380 -6.171 -5.413 1.00 0.00 N ATOM 186 CA THR A 108 0.551 -7.289 -5.845 1.00 0.00 C ATOM 187 C THR A 108 -0.201 -6.953 -7.128 1.00 0.00 C ATOM 188 O THR A 108 -0.357 -7.799 -8.008 1.00 0.00 O ATOM 189 CB THR A 108 -0.464 -7.689 -4.758 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.242 -8.807 -5.201 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.385 -6.526 -4.423 1.00 0.00 C ATOM 0 H THR A 108 1.439 -6.057 -4.401 1.00 0.00 H new ATOM 0 HA THR A 108 1.223 -8.127 -6.030 1.00 0.00 H new ATOM 0 HB THR A 108 0.089 -7.964 -3.860 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.884 -9.056 -4.503 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.093 -6.833 -3.653 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.793 -5.687 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.930 -6.224 -5.317 1.00 0.00 H new ATOM 199 N HIS A 109 -0.665 -5.711 -7.228 1.00 0.00 N ATOM 200 CA HIS A 109 -1.400 -5.262 -8.404 1.00 0.00 C ATOM 201 C HIS A 109 -0.741 -5.770 -9.683 1.00 0.00 C ATOM 202 O HIS A 109 -1.356 -6.497 -10.464 1.00 0.00 O ATOM 203 CB HIS A 109 -1.480 -3.735 -8.430 1.00 0.00 C ATOM 204 CG HIS A 109 -2.310 -3.160 -7.324 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.678 -3.319 -7.248 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.958 -2.425 -6.243 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.131 -2.705 -6.170 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.107 -2.155 -5.542 1.00 0.00 N ATOM 0 H HIS A 109 -0.545 -4.998 -6.508 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.409 -5.670 -8.349 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.472 -3.325 -8.367 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.894 -3.417 -9.387 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.959 -2.110 -5.981 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.163 -2.660 -5.855 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.161 -1.617 -4.677 1.00 0.00 H new ATOM 216 N CYS A 110 0.513 -5.382 -9.892 1.00 0.00 N ATOM 217 CA CYS A 110 1.255 -5.797 -11.076 1.00 0.00 C ATOM 218 C CYS A 110 2.407 -6.724 -10.698 1.00 0.00 C ATOM 219 O CYS A 110 2.645 -7.735 -11.358 1.00 0.00 O ATOM 220 CB CYS A 110 1.794 -4.573 -11.820 1.00 0.00 C ATOM 221 SG CYS A 110 2.944 -3.554 -10.840 1.00 0.00 S ATOM 0 H CYS A 110 1.036 -4.780 -9.256 1.00 0.00 H new ATOM 0 HA CYS A 110 0.573 -6.341 -11.730 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.302 -4.906 -12.725 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.954 -3.953 -12.135 1.00 0.00 H new ATOM 0 HG CYS A 110 2.385 -3.232 -9.711 1.00 0.00 H new ATOM 226 N GLY A 111 3.118 -6.372 -9.631 1.00 0.00 N ATOM 227 CA GLY A 111 4.236 -7.183 -9.184 1.00 0.00 C ATOM 228 C GLY A 111 5.497 -6.368 -8.977 1.00 0.00 C ATOM 229 O GLY A 111 6.591 -6.921 -8.861 1.00 0.00 O ATOM 0 H GLY A 111 2.940 -5.540 -9.068 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.971 -7.679 -8.251 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.429 -7.966 -9.917 1.00 0.00 H new ATOM 233 N LYS A 112 5.346 -5.049 -8.932 1.00 0.00 N ATOM 234 CA LYS A 112 6.481 -4.154 -8.738 1.00 0.00 C ATOM 235 C LYS A 112 6.957 -4.186 -7.289 1.00 0.00 C ATOM 236 O LYS A 112 6.218 -3.819 -6.376 1.00 0.00 O ATOM 237 CB LYS A 112 6.104 -2.725 -9.132 1.00 0.00 C ATOM 238 CG LYS A 112 7.300 -1.846 -9.454 1.00 0.00 C ATOM 239 CD LYS A 112 7.735 -2.006 -10.902 1.00 0.00 C ATOM 240 CE LYS A 112 8.636 -0.863 -11.342 1.00 0.00 C ATOM 241 NZ LYS A 112 9.134 -1.053 -12.733 1.00 0.00 N ATOM 0 H LYS A 112 4.448 -4.575 -9.027 1.00 0.00 H new ATOM 0 HA LYS A 112 7.295 -4.496 -9.377 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.445 -2.758 -9.999 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.538 -2.270 -8.319 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.049 -0.803 -9.262 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.129 -2.101 -8.794 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.261 -2.953 -11.022 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.856 -2.046 -11.545 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.088 0.077 -11.278 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.483 -0.785 -10.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.744 -0.253 -12.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.679 -1.937 -12.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.327 -1.102 -13.387 1.00 0.00 H new ATOM 255 N SER A 113 8.195 -4.624 -7.087 1.00 0.00 N ATOM 256 CA SER A 113 8.769 -4.705 -5.748 1.00 0.00 C ATOM 257 C SER A 113 9.568 -3.447 -5.423 1.00 0.00 C ATOM 258 O SER A 113 9.952 -2.693 -6.317 1.00 0.00 O ATOM 259 CB SER A 113 9.666 -5.938 -5.629 1.00 0.00 C ATOM 260 OG SER A 113 10.828 -5.803 -6.428 1.00 0.00 O ATOM 0 H SER A 113 8.820 -4.928 -7.833 1.00 0.00 H new ATOM 0 HA SER A 113 7.951 -4.790 -5.033 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.952 -6.084 -4.587 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.112 -6.825 -5.935 1.00 0.00 H new ATOM 0 HG SER A 113 11.304 -6.659 -6.460 1.00 0.00 H new ATOM 266 N PHE A 114 9.814 -3.226 -4.136 1.00 0.00 N ATOM 267 CA PHE A 114 10.567 -2.059 -3.690 1.00 0.00 C ATOM 268 C PHE A 114 11.316 -2.357 -2.395 1.00 0.00 C ATOM 269 O PHE A 114 11.143 -3.419 -1.796 1.00 0.00 O ATOM 270 CB PHE A 114 9.628 -0.868 -3.488 1.00 0.00 C ATOM 271 CG PHE A 114 8.948 -0.420 -4.749 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.824 -1.081 -5.218 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.431 0.663 -5.466 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.196 -0.672 -6.379 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.807 1.077 -6.628 1.00 0.00 C ATOM 276 CZ PHE A 114 7.687 0.410 -7.084 1.00 0.00 C ATOM 0 H PHE A 114 9.503 -3.840 -3.383 1.00 0.00 H new ATOM 0 HA PHE A 114 11.297 -1.811 -4.461 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.870 -1.134 -2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.196 -0.034 -3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.434 -1.926 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.305 1.190 -5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.322 -1.198 -6.735 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.195 1.921 -7.179 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.196 0.734 -7.990 1.00 0.00 H new ATOM 286 N ARG A 115 12.148 -1.413 -1.969 1.00 0.00 N ATOM 287 CA ARG A 115 12.925 -1.574 -0.746 1.00 0.00 C ATOM 288 C ARG A 115 12.195 -0.964 0.447 1.00 0.00 C ATOM 289 O ARG A 115 12.174 -1.539 1.534 1.00 0.00 O ATOM 290 CB ARG A 115 14.302 -0.924 -0.901 1.00 0.00 C ATOM 291 CG ARG A 115 15.340 -1.839 -1.530 1.00 0.00 C ATOM 292 CD ARG A 115 16.695 -1.157 -1.632 1.00 0.00 C ATOM 293 NE ARG A 115 16.665 -0.014 -2.541 1.00 0.00 N ATOM 294 CZ ARG A 115 17.744 0.680 -2.885 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.932 0.349 -2.398 1.00 0.00 N ATOM 296 NH2 ARG A 115 17.637 1.707 -3.718 1.00 0.00 N ATOM 0 H ARG A 115 12.302 -0.528 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 115 13.053 -2.641 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.204 -0.026 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.657 -0.606 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.433 -2.748 -0.936 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.007 -2.140 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 115 17.009 -0.825 -0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 115 17.438 -1.876 -1.978 1.00 0.00 H new ATOM 0 HE ARG A 115 15.766 0.267 -2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 115 19.019 -0.440 -1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 115 19.759 0.884 -2.664 1.00 0.00 H new ATOM 0 HH21 ARG A 115 16.725 1.965 -4.095 1.00 0.00 H new ATOM 0 HH22 ARG A 115 18.467 2.239 -3.981 1.00 0.00 H new ATOM 310 N ALA A 116 11.598 0.204 0.234 1.00 0.00 N ATOM 311 CA ALA A 116 10.865 0.891 1.290 1.00 0.00 C ATOM 312 C ALA A 116 9.387 1.022 0.938 1.00 0.00 C ATOM 313 O ALA A 116 9.006 0.930 -0.229 1.00 0.00 O ATOM 314 CB ALA A 116 11.472 2.262 1.548 1.00 0.00 C ATOM 0 H ALA A 116 11.608 0.694 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 116 10.943 0.294 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.915 2.764 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.512 2.148 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.425 2.858 0.637 1.00 0.00 H new ATOM 320 N LYS A 117 8.558 1.237 1.954 1.00 0.00 N ATOM 321 CA LYS A 117 7.121 1.382 1.752 1.00 0.00 C ATOM 322 C LYS A 117 6.816 2.567 0.841 1.00 0.00 C ATOM 323 O LYS A 117 6.137 2.423 -0.175 1.00 0.00 O ATOM 324 CB LYS A 117 6.412 1.562 3.096 1.00 0.00 C ATOM 325 CG LYS A 117 4.898 1.590 2.986 1.00 0.00 C ATOM 326 CD LYS A 117 4.316 0.187 2.930 1.00 0.00 C ATOM 327 CE LYS A 117 2.871 0.164 3.404 1.00 0.00 C ATOM 328 NZ LYS A 117 2.771 0.272 4.886 1.00 0.00 N ATOM 0 H LYS A 117 8.857 1.315 2.926 1.00 0.00 H new ATOM 0 HA LYS A 117 6.753 0.475 1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.704 0.751 3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.752 2.490 3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.480 2.124 3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.608 2.141 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.371 -0.190 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.914 -0.481 3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.324 0.986 2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.395 -0.760 3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.789 0.100 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 3.394 -0.434 5.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 3.061 1.225 5.185 1.00 0.00 H new ATOM 342 N GLY A 118 7.324 3.739 1.212 1.00 0.00 N ATOM 343 CA GLY A 118 7.096 4.931 0.417 1.00 0.00 C ATOM 344 C GLY A 118 7.332 4.696 -1.062 1.00 0.00 C ATOM 345 O GLY A 118 6.435 4.894 -1.880 1.00 0.00 O ATOM 0 H GLY A 118 7.889 3.884 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.073 5.275 0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.754 5.727 0.765 1.00 0.00 H new ATOM 349 N ASN A 119 8.545 4.274 -1.406 1.00 0.00 N ATOM 350 CA ASN A 119 8.898 4.014 -2.797 1.00 0.00 C ATOM 351 C ASN A 119 7.763 3.296 -3.521 1.00 0.00 C ATOM 352 O ASN A 119 7.335 3.714 -4.597 1.00 0.00 O ATOM 353 CB ASN A 119 10.176 3.177 -2.873 1.00 0.00 C ATOM 354 CG ASN A 119 11.407 3.964 -2.466 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.345 5.177 -2.270 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.534 3.274 -2.337 1.00 0.00 N ATOM 0 H ASN A 119 9.299 4.105 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 119 9.070 4.972 -3.287 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.075 2.305 -2.227 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.305 2.807 -3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 119 13.395 3.749 -2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.539 2.269 -2.510 1.00 0.00 H new ATOM 363 N LEU A 120 7.279 2.213 -2.922 1.00 0.00 N ATOM 364 CA LEU A 120 6.192 1.435 -3.509 1.00 0.00 C ATOM 365 C LEU A 120 4.901 2.247 -3.546 1.00 0.00 C ATOM 366 O LEU A 120 4.227 2.313 -4.574 1.00 0.00 O ATOM 367 CB LEU A 120 5.975 0.146 -2.716 1.00 0.00 C ATOM 368 CG LEU A 120 4.643 -0.568 -2.947 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.487 -0.947 -4.411 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.538 -1.801 -2.060 1.00 0.00 C ATOM 0 H LEU A 120 7.621 1.854 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 120 6.470 1.182 -4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.782 -0.546 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.061 0.377 -1.654 1.00 0.00 H new ATOM 0 HG LEU A 120 3.836 0.115 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.533 -1.454 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.516 -0.047 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.300 -1.612 -4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.584 -2.297 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.352 -2.487 -2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.603 -1.503 -1.014 1.00 0.00 H new ATOM 382 N VAL A 121 4.563 2.864 -2.419 1.00 0.00 N ATOM 383 CA VAL A 121 3.355 3.674 -2.323 1.00 0.00 C ATOM 384 C VAL A 121 3.237 4.627 -3.507 1.00 0.00 C ATOM 385 O VAL A 121 2.178 4.740 -4.125 1.00 0.00 O ATOM 386 CB VAL A 121 3.327 4.489 -1.016 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.095 5.379 -0.968 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.374 3.563 0.190 1.00 0.00 C ATOM 0 H VAL A 121 5.109 2.818 -1.559 1.00 0.00 H new ATOM 0 HA VAL A 121 2.511 2.985 -2.330 1.00 0.00 H new ATOM 0 HB VAL A 121 4.209 5.129 -0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.092 5.947 -0.038 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.110 6.067 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.198 4.762 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.353 4.155 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.512 2.896 0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.290 2.973 0.160 1.00 0.00 H new ATOM 398 N THR A 122 4.333 5.313 -3.818 1.00 0.00 N ATOM 399 CA THR A 122 4.353 6.258 -4.927 1.00 0.00 C ATOM 400 C THR A 122 4.087 5.556 -6.253 1.00 0.00 C ATOM 401 O THR A 122 3.483 6.129 -7.161 1.00 0.00 O ATOM 402 CB THR A 122 5.703 6.996 -5.012 1.00 0.00 C ATOM 403 OG1 THR A 122 5.774 8.006 -4.000 1.00 0.00 O ATOM 404 CG2 THR A 122 5.888 7.629 -6.383 1.00 0.00 C ATOM 0 H THR A 122 5.218 5.231 -3.317 1.00 0.00 H new ATOM 0 HA THR A 122 3.562 6.983 -4.738 1.00 0.00 H new ATOM 0 HB THR A 122 6.500 6.269 -4.855 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.636 8.469 -4.060 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.848 8.144 -6.419 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.863 6.853 -7.148 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.085 8.344 -6.565 1.00 0.00 H new ATOM 412 N HIS A 123 4.540 4.310 -6.359 1.00 0.00 N ATOM 413 CA HIS A 123 4.348 3.528 -7.576 1.00 0.00 C ATOM 414 C HIS A 123 2.880 3.156 -7.757 1.00 0.00 C ATOM 415 O HIS A 123 2.318 3.320 -8.839 1.00 0.00 O ATOM 416 CB HIS A 123 5.206 2.263 -7.534 1.00 0.00 C ATOM 417 CG HIS A 123 4.705 1.170 -8.427 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.043 1.072 -9.760 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.887 0.123 -8.169 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.454 0.013 -10.285 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.746 -0.581 -9.340 1.00 0.00 N ATOM 0 H HIS A 123 5.042 3.821 -5.618 1.00 0.00 H new ATOM 0 HA HIS A 123 4.656 4.139 -8.424 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.227 2.516 -7.821 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.245 1.894 -6.509 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.430 -0.115 -7.220 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.537 -0.312 -11.312 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.186 -1.425 -9.461 1.00 0.00 H new ATOM 429 N GLN A 124 2.266 2.653 -6.691 1.00 0.00 N ATOM 430 CA GLN A 124 0.864 2.255 -6.734 1.00 0.00 C ATOM 431 C GLN A 124 -0.005 3.383 -7.281 1.00 0.00 C ATOM 432 O GLN A 124 -1.023 3.138 -7.928 1.00 0.00 O ATOM 433 CB GLN A 124 0.382 1.856 -5.338 1.00 0.00 C ATOM 434 CG GLN A 124 1.435 1.130 -4.516 1.00 0.00 C ATOM 435 CD GLN A 124 0.830 0.174 -3.507 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.117 -0.551 -3.811 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.377 0.167 -2.296 1.00 0.00 N ATOM 0 H GLN A 124 2.717 2.511 -5.787 1.00 0.00 H new ATOM 0 HA GLN A 124 0.776 1.397 -7.400 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.068 2.751 -4.801 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.496 1.217 -5.434 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.095 0.577 -5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.051 1.862 -3.994 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.161 0.785 -2.087 1.00 0.00 H new ATOM 0 HE22 GLN A 124 1.013 -0.456 -1.575 1.00 0.00 H new ATOM 446 N ARG A 125 0.404 4.620 -7.016 1.00 0.00 N ATOM 447 CA ARG A 125 -0.338 5.786 -7.481 1.00 0.00 C ATOM 448 C ARG A 125 -0.567 5.719 -8.988 1.00 0.00 C ATOM 449 O ARG A 125 -1.450 6.392 -9.521 1.00 0.00 O ATOM 450 CB ARG A 125 0.413 7.070 -7.124 1.00 0.00 C ATOM 451 CG ARG A 125 0.716 7.207 -5.641 1.00 0.00 C ATOM 452 CD ARG A 125 1.449 8.505 -5.340 1.00 0.00 C ATOM 453 NE ARG A 125 0.569 9.666 -5.443 1.00 0.00 N ATOM 454 CZ ARG A 125 0.897 10.877 -5.007 1.00 0.00 C ATOM 455 NH1 ARG A 125 2.078 11.085 -4.442 1.00 0.00 N ATOM 456 NH2 ARG A 125 0.043 11.884 -5.136 1.00 0.00 N ATOM 0 H ARG A 125 1.245 4.840 -6.482 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.308 5.791 -6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.349 7.100 -7.682 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.178 7.928 -7.446 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.214 7.173 -5.074 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.321 6.362 -5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.872 8.458 -4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.283 8.620 -6.032 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.347 9.540 -5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 125 2.738 10.314 -4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 125 2.327 12.016 -4.108 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.867 11.729 -5.570 1.00 0.00 H new ATOM 0 HH22 ARG A 125 0.296 12.813 -4.801 1.00 0.00 H new ATOM 470 N ILE A 126 0.233 4.904 -9.667 1.00 0.00 N ATOM 471 CA ILE A 126 0.117 4.750 -11.112 1.00 0.00 C ATOM 472 C ILE A 126 -1.106 3.915 -11.479 1.00 0.00 C ATOM 473 O ILE A 126 -1.721 4.122 -12.526 1.00 0.00 O ATOM 474 CB ILE A 126 1.373 4.091 -11.711 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.336 2.577 -11.491 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.629 4.690 -11.096 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.620 1.878 -11.876 1.00 0.00 C ATOM 0 H ILE A 126 0.968 4.340 -9.240 1.00 0.00 H new ATOM 0 HA ILE A 126 0.009 5.752 -11.528 1.00 0.00 H new ATOM 0 HB ILE A 126 1.389 4.283 -12.784 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.123 2.376 -10.441 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.514 2.154 -12.069 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.509 4.214 -11.529 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.658 5.761 -11.299 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.621 4.525 -10.019 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.521 0.808 -11.693 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.824 2.048 -12.933 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.442 2.273 -11.280 1.00 0.00 H new ATOM 489 N HIS A 127 -1.454 2.972 -10.610 1.00 0.00 N ATOM 490 CA HIS A 127 -2.605 2.106 -10.841 1.00 0.00 C ATOM 491 C HIS A 127 -3.902 2.814 -10.461 1.00 0.00 C ATOM 492 O HIS A 127 -4.887 2.768 -11.199 1.00 0.00 O ATOM 493 CB HIS A 127 -2.464 0.811 -10.042 1.00 0.00 C ATOM 494 CG HIS A 127 -1.311 -0.040 -10.477 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.305 -0.753 -11.657 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.120 -0.287 -9.883 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.161 -1.404 -11.769 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.577 -1.138 -10.706 1.00 0.00 N ATOM 0 H HIS A 127 -0.956 2.788 -9.739 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.641 1.866 -11.904 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.346 1.056 -8.987 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.385 0.235 -10.134 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.219 0.111 -8.938 1.00 0.00 H new ATOM 0 HE1 HIS A 127 0.123 -2.045 -12.590 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.512 -1.505 -10.526 1.00 0.00 H new ATOM 506 N THR A 128 -3.896 3.470 -9.304 1.00 0.00 N ATOM 507 CA THR A 128 -5.072 4.186 -8.826 1.00 0.00 C ATOM 508 C THR A 128 -5.793 4.886 -9.971 1.00 0.00 C ATOM 509 O THR A 128 -5.162 5.466 -10.853 1.00 0.00 O ATOM 510 CB THR A 128 -4.697 5.228 -7.755 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.806 6.202 -8.311 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.043 4.561 -6.555 1.00 0.00 C ATOM 0 H THR A 128 -3.090 3.520 -8.681 1.00 0.00 H new ATOM 0 HA THR A 128 -5.736 3.444 -8.383 1.00 0.00 H new ATOM 0 HB THR A 128 -5.611 5.720 -7.422 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.127 5.751 -8.855 1.00 0.00 H new ATOM 0 HG21 THR A 128 -3.787 5.317 -5.813 1.00 0.00 H new ATOM 0 HG22 THR A 128 -4.735 3.842 -6.117 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.137 4.045 -6.874 1.00 0.00 H new