USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 200 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 22 HIS : no HD1:sc= 1.46 K(o=1.7,f=-7.9!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.2 USER MOD Set 2.1: A 12 CYS SG : rot -93:sc= 0.959 USER MOD Set 2.2: A 14 THR OG1 : rot 140:sc= 0.125 USER MOD Set 2.3: A 17 CYS SG : rot -117:sc= -0.98 USER MOD Set 2.4: A 30 HIS :FLIP no HD1:sc= -1.08 F(o=-6.8,f=-5.1) USER MOD Set 2.5: A 36 CYS SG : rot -27:sc= -4.15! USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.76 (180deg=1.17) USER MOD Single : A 20 SER OG : rot 87:sc= 1.2 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.183 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -2.738 -7.457 -9.379 1.00 0.00 N ATOM 16 CA LEU A 10 -3.863 -8.275 -8.940 1.00 0.00 C ATOM 17 C LEU A 10 -3.535 -8.949 -7.616 1.00 0.00 C ATOM 18 O LEU A 10 -4.399 -9.550 -6.980 1.00 0.00 O ATOM 19 CB LEU A 10 -4.213 -9.331 -9.990 1.00 0.00 C ATOM 20 CG LEU A 10 -4.883 -8.791 -11.256 1.00 0.00 C ATOM 21 CD1 LEU A 10 -5.040 -9.898 -12.283 1.00 0.00 C ATOM 22 CD2 LEU A 10 -6.239 -8.176 -10.932 1.00 0.00 C ATOM 0 HA LEU A 10 -4.726 -7.623 -8.807 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.300 -9.854 -10.275 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.874 -10.069 -9.535 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.245 -8.012 -11.673 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.518 -9.499 -13.178 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.059 -10.296 -12.542 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.656 -10.695 -11.867 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.696 -7.799 -11.847 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.886 -8.933 -10.489 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.107 -7.355 -10.228 1.00 0.00 H new ATOM 34 N LYS A 11 -2.276 -8.839 -7.218 1.00 0.00 N ATOM 35 CA LYS A 11 -1.793 -9.413 -5.976 1.00 0.00 C ATOM 36 C LYS A 11 -0.453 -8.779 -5.632 1.00 0.00 C ATOM 37 O LYS A 11 0.259 -8.318 -6.527 1.00 0.00 O ATOM 38 CB LYS A 11 -1.643 -10.935 -6.115 1.00 0.00 C ATOM 39 CG LYS A 11 -1.921 -11.710 -4.836 1.00 0.00 C ATOM 40 CD LYS A 11 -0.699 -11.784 -3.931 1.00 0.00 C ATOM 41 CE LYS A 11 0.386 -12.675 -4.519 1.00 0.00 C ATOM 42 NZ LYS A 11 1.571 -12.763 -3.626 1.00 0.00 N ATOM 0 H LYS A 11 -1.560 -8.346 -7.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.508 -9.215 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.321 -11.286 -6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.630 -11.160 -6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.742 -11.236 -4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.246 -12.719 -5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.301 -10.781 -3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.993 -12.166 -2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.016 -13.674 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.691 -12.285 -5.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.153 -13.580 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.134 -11.892 -3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.256 -12.879 -2.642 1.00 0.00 H new ATOM 56 N CYS A 12 -0.130 -8.724 -4.345 1.00 0.00 N ATOM 57 CA CYS A 12 1.132 -8.153 -3.897 1.00 0.00 C ATOM 58 C CYS A 12 2.304 -8.874 -4.559 1.00 0.00 C ATOM 59 O CYS A 12 2.324 -10.106 -4.615 1.00 0.00 O ATOM 60 CB CYS A 12 1.247 -8.264 -2.376 1.00 0.00 C ATOM 61 SG CYS A 12 -0.247 -7.776 -1.487 1.00 0.00 S ATOM 0 H CYS A 12 -0.727 -9.069 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 12 1.159 -7.101 -4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.492 -9.293 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.077 -7.643 -2.039 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.171 -6.518 -1.168 1.00 0.00 H new ATOM 67 N PRO A 13 3.289 -8.115 -5.067 1.00 0.00 N ATOM 68 CA PRO A 13 4.477 -8.676 -5.732 1.00 0.00 C ATOM 69 C PRO A 13 5.280 -9.596 -4.814 1.00 0.00 C ATOM 70 O PRO A 13 6.083 -10.406 -5.275 1.00 0.00 O ATOM 71 CB PRO A 13 5.302 -7.439 -6.111 1.00 0.00 C ATOM 72 CG PRO A 13 4.775 -6.341 -5.253 1.00 0.00 C ATOM 73 CD PRO A 13 3.321 -6.645 -5.043 1.00 0.00 C ATOM 0 HA PRO A 13 4.205 -9.296 -6.586 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.364 -7.604 -5.931 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.191 -7.200 -7.169 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.306 -6.299 -4.302 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.906 -5.372 -5.735 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.957 -6.248 -4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.700 -6.214 -5.828 1.00 0.00 H new ATOM 81 N THR A 14 5.061 -9.454 -3.517 1.00 0.00 N ATOM 82 CA THR A 14 5.734 -10.270 -2.527 1.00 0.00 C ATOM 83 C THR A 14 5.201 -11.702 -2.570 1.00 0.00 C ATOM 84 O THR A 14 4.011 -11.934 -2.339 1.00 0.00 O ATOM 85 CB THR A 14 5.525 -9.676 -1.127 1.00 0.00 C ATOM 86 OG1 THR A 14 4.655 -8.534 -1.224 1.00 0.00 O ATOM 87 CG2 THR A 14 6.850 -9.259 -0.506 1.00 0.00 C ATOM 0 H THR A 14 4.413 -8.771 -3.124 1.00 0.00 H new ATOM 0 HA THR A 14 6.800 -10.285 -2.752 1.00 0.00 H new ATOM 0 HB THR A 14 5.075 -10.437 -0.489 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.031 -8.533 -0.468 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.672 -8.842 0.485 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.502 -10.128 -0.422 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.327 -8.508 -1.136 1.00 0.00 H new ATOM 95 N PRO A 15 6.072 -12.675 -2.884 1.00 0.00 N ATOM 96 CA PRO A 15 5.696 -14.093 -2.980 1.00 0.00 C ATOM 97 C PRO A 15 4.970 -14.629 -1.743 1.00 0.00 C ATOM 98 O PRO A 15 3.914 -15.255 -1.855 1.00 0.00 O ATOM 99 CB PRO A 15 7.041 -14.802 -3.143 1.00 0.00 C ATOM 100 CG PRO A 15 7.936 -13.783 -3.751 1.00 0.00 C ATOM 101 CD PRO A 15 7.500 -12.463 -3.190 1.00 0.00 C ATOM 0 HA PRO A 15 4.992 -14.254 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.427 -15.145 -2.183 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.950 -15.680 -3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.979 -13.985 -3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.855 -13.791 -4.838 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.067 -12.199 -2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.641 -11.655 -3.908 1.00 0.00 H new ATOM 109 N GLY A 16 5.528 -14.370 -0.569 1.00 0.00 N ATOM 110 CA GLY A 16 4.937 -14.868 0.664 1.00 0.00 C ATOM 111 C GLY A 16 3.769 -14.038 1.168 1.00 0.00 C ATOM 112 O GLY A 16 3.111 -14.417 2.137 1.00 0.00 O ATOM 0 H GLY A 16 6.380 -13.824 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.600 -15.892 0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.706 -14.901 1.436 1.00 0.00 H new ATOM 116 N CYS A 17 3.495 -12.919 0.518 1.00 0.00 N ATOM 117 CA CYS A 17 2.396 -12.064 0.938 1.00 0.00 C ATOM 118 C CYS A 17 1.094 -12.501 0.290 1.00 0.00 C ATOM 119 O CYS A 17 1.002 -12.615 -0.936 1.00 0.00 O ATOM 120 CB CYS A 17 2.674 -10.601 0.601 1.00 0.00 C ATOM 121 SG CYS A 17 1.451 -9.449 1.271 1.00 0.00 S ATOM 0 H CYS A 17 4.012 -12.583 -0.295 1.00 0.00 H new ATOM 0 HA CYS A 17 2.303 -12.159 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.659 -10.332 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.709 -10.488 -0.483 1.00 0.00 H new ATOM 0 HG CYS A 17 0.842 -8.846 0.294 1.00 0.00 H new ATOM 127 N ASP A 18 0.099 -12.752 1.123 1.00 0.00 N ATOM 128 CA ASP A 18 -1.214 -13.167 0.656 1.00 0.00 C ATOM 129 C ASP A 18 -2.035 -11.952 0.237 1.00 0.00 C ATOM 130 O ASP A 18 -2.795 -12.004 -0.727 1.00 0.00 O ATOM 131 CB ASP A 18 -1.938 -13.954 1.752 1.00 0.00 C ATOM 132 CG ASP A 18 -2.286 -13.105 2.959 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.382 -12.431 3.504 1.00 0.00 O ATOM 134 OD2 ASP A 18 -3.466 -13.097 3.358 1.00 0.00 O ATOM 0 H ASP A 18 0.177 -12.675 2.137 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.091 -13.814 -0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.852 -14.383 1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.310 -14.787 2.069 1.00 0.00 H new ATOM 139 N GLY A 19 -1.878 -10.858 0.973 1.00 0.00 N ATOM 140 CA GLY A 19 -2.590 -9.638 0.655 1.00 0.00 C ATOM 141 C GLY A 19 -3.787 -9.385 1.554 1.00 0.00 C ATOM 142 O GLY A 19 -4.362 -8.297 1.529 1.00 0.00 O ATOM 0 H GLY A 19 -1.267 -10.796 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.903 -8.795 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.926 -9.682 -0.381 1.00 0.00 H new ATOM 146 N SER A 20 -4.169 -10.376 2.347 1.00 0.00 N ATOM 147 CA SER A 20 -5.308 -10.226 3.242 1.00 0.00 C ATOM 148 C SER A 20 -4.845 -9.776 4.627 1.00 0.00 C ATOM 149 O SER A 20 -4.681 -10.589 5.542 1.00 0.00 O ATOM 150 CB SER A 20 -6.089 -11.540 3.334 1.00 0.00 C ATOM 151 OG SER A 20 -5.774 -12.393 2.242 1.00 0.00 O ATOM 0 H SER A 20 -3.711 -11.286 2.389 1.00 0.00 H new ATOM 0 HA SER A 20 -5.969 -9.460 2.837 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.855 -12.042 4.273 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.159 -11.332 3.342 1.00 0.00 H new ATOM 0 HG SER A 20 -4.980 -12.924 2.460 1.00 0.00 H new ATOM 157 N GLY A 21 -4.608 -8.480 4.762 1.00 0.00 N ATOM 158 CA GLY A 21 -4.168 -7.924 6.023 1.00 0.00 C ATOM 159 C GLY A 21 -3.459 -6.602 5.827 1.00 0.00 C ATOM 160 O GLY A 21 -3.421 -6.077 4.712 1.00 0.00 O ATOM 0 H GLY A 21 -4.714 -7.798 4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.027 -7.784 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.499 -8.627 6.519 1.00 0.00 H new ATOM 164 N HIS A 22 -2.900 -6.067 6.902 1.00 0.00 N ATOM 165 CA HIS A 22 -2.176 -4.803 6.851 1.00 0.00 C ATOM 166 C HIS A 22 -1.315 -4.648 8.097 1.00 0.00 C ATOM 167 O HIS A 22 -1.526 -5.343 9.093 1.00 0.00 O ATOM 168 CB HIS A 22 -3.153 -3.629 6.748 1.00 0.00 C ATOM 169 CG HIS A 22 -2.534 -2.372 6.223 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.570 -1.199 6.939 1.00 0.00 N ATOM 171 CD2 HIS A 22 -1.876 -2.163 5.060 1.00 0.00 C ATOM 172 CE1 HIS A 22 -1.934 -0.306 6.196 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.497 -0.846 5.051 1.00 0.00 N ATOM 0 H HIS A 22 -2.934 -6.492 7.829 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.537 -4.805 5.968 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.981 -3.914 6.099 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.574 -3.431 7.734 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.686 -2.893 4.287 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.787 0.726 6.478 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -0.980 -0.368 4.313 1.00 0.00 H new ATOM 181 N ILE A 23 -0.343 -3.747 8.039 1.00 0.00 N ATOM 182 CA ILE A 23 0.538 -3.503 9.175 1.00 0.00 C ATOM 183 C ILE A 23 -0.147 -2.593 10.188 1.00 0.00 C ATOM 184 O ILE A 23 -0.414 -2.995 11.322 1.00 0.00 O ATOM 185 CB ILE A 23 1.877 -2.861 8.745 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.529 -3.674 7.624 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.820 -2.749 9.937 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.961 -5.064 8.045 1.00 0.00 C ATOM 0 H ILE A 23 -0.144 -3.174 7.219 1.00 0.00 H new ATOM 0 HA ILE A 23 0.753 -4.472 9.625 1.00 0.00 H new ATOM 0 HB ILE A 23 1.672 -1.859 8.369 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.827 -3.758 6.794 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.398 -3.131 7.253 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.758 -2.295 9.617 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.361 -2.129 10.707 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.016 -3.742 10.340 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.414 -5.577 7.196 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.688 -4.990 8.854 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.093 -5.627 8.388 1.00 0.00 H new ATOM 200 N THR A 24 -0.441 -1.369 9.765 1.00 0.00 N ATOM 201 CA THR A 24 -1.095 -0.393 10.622 1.00 0.00 C ATOM 202 C THR A 24 -2.545 -0.783 10.901 1.00 0.00 C ATOM 203 O THR A 24 -3.064 -0.552 11.995 1.00 0.00 O ATOM 204 CB THR A 24 -1.059 1.001 9.971 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.404 0.923 8.695 1.00 0.00 O ATOM 206 CG2 THR A 24 -0.333 1.998 10.859 1.00 0.00 C ATOM 0 H THR A 24 -0.234 -1.029 8.826 1.00 0.00 H new ATOM 0 HA THR A 24 -0.552 -0.369 11.567 1.00 0.00 H new ATOM 0 HB THR A 24 -2.085 1.344 9.837 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.384 1.812 8.283 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.322 2.975 10.376 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.847 2.073 11.817 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.691 1.662 11.022 1.00 0.00 H new ATOM 214 N GLY A 25 -3.190 -1.381 9.909 1.00 0.00 N ATOM 215 CA GLY A 25 -4.571 -1.792 10.064 1.00 0.00 C ATOM 216 C GLY A 25 -5.525 -0.838 9.376 1.00 0.00 C ATOM 217 O GLY A 25 -6.626 -0.584 9.860 1.00 0.00 O ATOM 0 H GLY A 25 -2.781 -1.589 8.998 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.700 -2.793 9.653 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.816 -1.848 11.125 1.00 0.00 H new ATOM 221 N ASN A 26 -5.090 -0.298 8.246 1.00 0.00 N ATOM 222 CA ASN A 26 -5.897 0.642 7.476 1.00 0.00 C ATOM 223 C ASN A 26 -6.665 -0.088 6.382 1.00 0.00 C ATOM 224 O ASN A 26 -7.560 0.474 5.749 1.00 0.00 O ATOM 225 CB ASN A 26 -4.998 1.707 6.841 1.00 0.00 C ATOM 226 CG ASN A 26 -5.601 3.101 6.866 1.00 0.00 C ATOM 227 OD1 ASN A 26 -5.271 3.913 7.733 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.474 3.400 5.914 1.00 0.00 N ATOM 0 H ASN A 26 -4.176 -0.496 7.839 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.607 1.120 8.151 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.042 1.724 7.365 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.791 1.428 5.808 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.896 4.328 5.883 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.723 2.702 5.213 1.00 0.00 H new ATOM 235 N TYR A 27 -6.302 -1.346 6.160 1.00 0.00 N ATOM 236 CA TYR A 27 -6.937 -2.160 5.133 1.00 0.00 C ATOM 237 C TYR A 27 -7.171 -3.575 5.631 1.00 0.00 C ATOM 238 O TYR A 27 -6.475 -4.050 6.529 1.00 0.00 O ATOM 239 CB TYR A 27 -6.065 -2.233 3.875 1.00 0.00 C ATOM 240 CG TYR A 27 -5.689 -0.892 3.299 1.00 0.00 C ATOM 241 CD1 TYR A 27 -4.591 -0.198 3.782 1.00 0.00 C ATOM 242 CD2 TYR A 27 -6.428 -0.324 2.275 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.242 1.025 3.263 1.00 0.00 C ATOM 244 CE2 TYR A 27 -6.081 0.900 1.750 1.00 0.00 C ATOM 245 CZ TYR A 27 -4.990 1.571 2.248 1.00 0.00 C ATOM 246 OH TYR A 27 -4.640 2.789 1.719 1.00 0.00 O ATOM 0 H TYR A 27 -5.568 -1.825 6.681 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.891 -1.689 4.895 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.153 -2.782 4.111 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.594 -2.806 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.000 -0.625 4.579 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.287 -0.848 1.883 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.384 1.555 3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.664 1.332 0.950 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.271 3.031 1.010 1.00 0.00 H new ATOM 256 N ALA A 28 -8.155 -4.237 5.045 1.00 0.00 N ATOM 257 CA ALA A 28 -8.461 -5.615 5.387 1.00 0.00 C ATOM 258 C ALA A 28 -7.842 -6.538 4.348 1.00 0.00 C ATOM 259 O ALA A 28 -7.475 -7.677 4.637 1.00 0.00 O ATOM 260 CB ALA A 28 -9.967 -5.824 5.466 1.00 0.00 C ATOM 0 H ALA A 28 -8.759 -3.839 4.326 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.041 -5.846 6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.177 -6.862 5.723 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.386 -5.169 6.230 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.418 -5.591 4.501 1.00 0.00 H new ATOM 266 N SER A 29 -7.728 -6.026 3.131 1.00 0.00 N ATOM 267 CA SER A 29 -7.147 -6.763 2.022 1.00 0.00 C ATOM 268 C SER A 29 -6.673 -5.784 0.952 1.00 0.00 C ATOM 269 O SER A 29 -7.354 -4.801 0.664 1.00 0.00 O ATOM 270 CB SER A 29 -8.171 -7.739 1.427 1.00 0.00 C ATOM 271 OG SER A 29 -8.600 -8.685 2.395 1.00 0.00 O ATOM 0 H SER A 29 -8.037 -5.085 2.886 1.00 0.00 H new ATOM 0 HA SER A 29 -6.297 -7.339 2.388 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.030 -7.184 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.730 -8.259 0.576 1.00 0.00 H new ATOM 0 HG SER A 29 -9.253 -9.294 1.991 1.00 0.00 H new ATOM 277 N HIS A 30 -5.496 -6.033 0.395 1.00 0.00 N ATOM 278 CA HIS A 30 -4.948 -5.176 -0.648 1.00 0.00 C ATOM 279 C HIS A 30 -4.202 -6.017 -1.683 1.00 0.00 C ATOM 280 O HIS A 30 -4.055 -7.229 -1.510 1.00 0.00 O ATOM 281 CB HIS A 30 -4.028 -4.096 -0.048 1.00 0.00 C ATOM 282 CG HIS A 30 -2.833 -4.624 0.695 1.00 0.00 C ATOM 283 ND1 HIS A 30 -1.742 -5.290 0.241 1.00 0.00 N flip ATOM 284 CD2 HIS A 30 -2.639 -4.465 2.049 1.00 0.00 C flip ATOM 285 CE1 HIS A 30 -0.879 -5.537 1.302 1.00 0.00 C flip ATOM 286 NE2 HIS A 30 -1.465 -5.020 2.365 1.00 0.00 N flip ATOM 0 H HIS A 30 -4.901 -6.822 0.648 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.773 -4.667 -1.146 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.680 -3.448 -0.852 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.614 -3.476 0.630 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.316 -3.978 2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.073 -6.046 1.264 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.073 -5.041 3.306 1.00 0.00 H new ATOM 294 N ARG A 31 -3.743 -5.381 -2.758 1.00 0.00 N ATOM 295 CA ARG A 31 -3.023 -6.087 -3.818 1.00 0.00 C ATOM 296 C ARG A 31 -1.789 -5.294 -4.253 1.00 0.00 C ATOM 297 O ARG A 31 -1.439 -5.273 -5.434 1.00 0.00 O ATOM 298 CB ARG A 31 -3.935 -6.304 -5.036 1.00 0.00 C ATOM 299 CG ARG A 31 -5.401 -6.551 -4.694 1.00 0.00 C ATOM 300 CD ARG A 31 -5.746 -8.033 -4.702 1.00 0.00 C ATOM 301 NE ARG A 31 -5.219 -8.741 -3.536 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.044 -10.061 -3.486 1.00 0.00 C ATOM 303 NH1 ARG A 31 -5.263 -10.805 -4.562 1.00 0.00 N ATOM 304 NH2 ARG A 31 -4.622 -10.632 -2.366 1.00 0.00 N ATOM 0 H ARG A 31 -3.856 -4.380 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.710 -7.053 -3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.869 -5.430 -5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.560 -7.153 -5.607 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.619 -6.133 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.034 -6.028 -5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.829 -8.150 -4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.350 -8.489 -5.609 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.971 -8.192 -2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.566 -10.367 -5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.128 -11.815 -4.520 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.431 -10.061 -1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.488 -11.642 -2.328 1.00 0.00 H new ATOM 318 N SER A 32 -1.133 -4.642 -3.305 1.00 0.00 N ATOM 319 CA SER A 32 0.050 -3.848 -3.612 1.00 0.00 C ATOM 320 C SER A 32 1.051 -3.890 -2.461 1.00 0.00 C ATOM 321 O SER A 32 0.846 -4.606 -1.480 1.00 0.00 O ATOM 322 CB SER A 32 -0.358 -2.401 -3.904 1.00 0.00 C ATOM 323 OG SER A 32 -1.438 -1.997 -3.075 1.00 0.00 O ATOM 0 H SER A 32 -1.397 -4.646 -2.320 1.00 0.00 H new ATOM 0 HA SER A 32 0.531 -4.272 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.494 -1.740 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.644 -2.305 -4.951 1.00 0.00 H new ATOM 0 HG SER A 32 -1.678 -1.069 -3.280 1.00 0.00 H new ATOM 329 N LEU A 33 2.127 -3.114 -2.584 1.00 0.00 N ATOM 330 CA LEU A 33 3.164 -3.045 -1.555 1.00 0.00 C ATOM 331 C LEU A 33 2.821 -1.999 -0.498 1.00 0.00 C ATOM 332 O LEU A 33 3.701 -1.493 0.197 1.00 0.00 O ATOM 333 CB LEU A 33 4.517 -2.700 -2.183 1.00 0.00 C ATOM 334 CG LEU A 33 5.273 -3.872 -2.806 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.532 -3.379 -3.505 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.622 -4.910 -1.750 1.00 0.00 C ATOM 0 H LEU A 33 2.304 -2.519 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 33 3.221 -4.023 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.358 -1.943 -2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.148 -2.249 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 33 4.626 -4.343 -3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.060 -4.226 -3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.260 -2.674 -4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.179 -2.883 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.160 -5.736 -2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.250 -4.454 -0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.707 -5.285 -1.292 1.00 0.00 H new ATOM 348 N SER A 34 1.544 -1.682 -0.380 1.00 0.00 N ATOM 349 CA SER A 34 1.086 -0.695 0.583 1.00 0.00 C ATOM 350 C SER A 34 0.876 -1.320 1.963 1.00 0.00 C ATOM 351 O SER A 34 -0.259 -1.510 2.404 1.00 0.00 O ATOM 352 CB SER A 34 -0.206 -0.044 0.085 1.00 0.00 C ATOM 353 OG SER A 34 0.032 1.257 -0.453 1.00 0.00 O ATOM 0 H SER A 34 0.801 -2.096 -0.943 1.00 0.00 H new ATOM 0 HA SER A 34 1.856 0.070 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.661 -0.676 -0.678 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.918 0.027 0.907 1.00 0.00 H new ATOM 0 HG SER A 34 -0.814 1.643 -0.763 1.00 0.00 H new ATOM 359 N GLY A 35 1.982 -1.644 2.628 1.00 0.00 N ATOM 360 CA GLY A 35 1.922 -2.228 3.955 1.00 0.00 C ATOM 361 C GLY A 35 1.591 -3.707 3.937 1.00 0.00 C ATOM 362 O GLY A 35 0.605 -4.133 4.544 1.00 0.00 O ATOM 0 H GLY A 35 2.926 -1.510 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.880 -2.082 4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.172 -1.701 4.544 1.00 0.00 H new ATOM 366 N CYS A 36 2.415 -4.492 3.251 1.00 0.00 N ATOM 367 CA CYS A 36 2.202 -5.931 3.160 1.00 0.00 C ATOM 368 C CYS A 36 2.349 -6.597 4.533 1.00 0.00 C ATOM 369 O CYS A 36 3.387 -6.468 5.188 1.00 0.00 O ATOM 370 CB CYS A 36 3.188 -6.547 2.167 1.00 0.00 C ATOM 371 SG CYS A 36 3.029 -5.909 0.483 1.00 0.00 S ATOM 0 H CYS A 36 3.237 -4.155 2.750 1.00 0.00 H new ATOM 0 HA CYS A 36 1.185 -6.103 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.204 -6.366 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.044 -7.627 2.151 1.00 0.00 H new ATOM 0 HG CYS A 36 1.811 -5.501 0.287 1.00 0.00 H new ATOM 377 N PRO A 37 1.313 -7.333 4.976 1.00 0.00 N ATOM 378 CA PRO A 37 1.313 -8.010 6.281 1.00 0.00 C ATOM 379 C PRO A 37 2.388 -9.087 6.391 1.00 0.00 C ATOM 380 O PRO A 37 2.970 -9.292 7.454 1.00 0.00 O ATOM 381 CB PRO A 37 -0.080 -8.640 6.364 1.00 0.00 C ATOM 382 CG PRO A 37 -0.539 -8.742 4.949 1.00 0.00 C ATOM 383 CD PRO A 37 0.060 -7.566 4.236 1.00 0.00 C ATOM 0 HA PRO A 37 1.531 -7.312 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.043 -9.620 6.839 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.757 -8.025 6.956 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.212 -9.679 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.627 -8.722 4.889 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.247 -7.784 3.184 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.596 -6.696 4.270 1.00 0.00 H new ATOM 391 N ARG A 38 2.635 -9.787 5.295 1.00 0.00 N ATOM 392 CA ARG A 38 3.643 -10.833 5.279 1.00 0.00 C ATOM 393 C ARG A 38 4.657 -10.559 4.177 1.00 0.00 C ATOM 394 O ARG A 38 4.587 -11.142 3.097 1.00 0.00 O ATOM 395 CB ARG A 38 2.998 -12.210 5.084 1.00 0.00 C ATOM 396 CG ARG A 38 2.107 -12.644 6.243 1.00 0.00 C ATOM 397 CD ARG A 38 0.634 -12.422 5.932 1.00 0.00 C ATOM 398 NE ARG A 38 -0.174 -12.301 7.146 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.486 -12.047 7.153 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.161 -11.934 6.012 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.126 -11.920 8.306 1.00 0.00 N ATOM 0 H ARG A 38 2.152 -9.650 4.407 1.00 0.00 H new ATOM 0 HA ARG A 38 4.156 -10.835 6.241 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.406 -12.197 4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.784 -12.952 4.945 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.279 -13.698 6.459 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.378 -12.086 7.139 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.523 -11.519 5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.262 -13.252 5.331 1.00 0.00 H new ATOM 0 HE ARG A 38 0.294 -12.418 8.045 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.677 -12.041 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.162 -11.740 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.617 -12.016 9.185 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.127 -11.726 8.315 1.00 0.00 H new ATOM 415 N ALA A 39 5.582 -9.649 4.454 1.00 0.00 N ATOM 416 CA ALA A 39 6.609 -9.279 3.491 1.00 0.00 C ATOM 417 C ALA A 39 7.920 -9.995 3.792 1.00 0.00 C ATOM 418 O ALA A 39 8.719 -9.473 4.599 1.00 0.00 O ATOM 419 CB ALA A 39 6.809 -7.771 3.485 1.00 0.00 C ATOM 420 OXT ALA A 39 8.137 -11.091 3.235 1.00 0.00 O ATOM 0 H ALA A 39 5.641 -9.152 5.343 1.00 0.00 H new ATOM 0 HA ALA A 39 6.277 -9.589 2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.580 -7.509 2.760 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.874 -7.281 3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.117 -7.441 4.477 1.00 0.00 H new