USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot 68:sc= 0.559 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -93:sc= 1.01 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.1) USER MOD Single : A 38 GLN : amide:sc= -1.06 X(o=-1.1,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.352 2.977 -0.090 1.00 0.00 N ATOM 16 CA THR A 2 -7.908 3.981 0.872 1.00 0.00 C ATOM 17 C THR A 2 -6.959 3.371 1.899 1.00 0.00 C ATOM 18 O THR A 2 -6.964 3.755 3.069 1.00 0.00 O ATOM 19 CB THR A 2 -9.109 4.613 1.580 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.571 3.779 2.628 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.279 4.881 0.657 1.00 0.00 C ATOM 0 HA THR A 2 -7.372 4.756 0.324 1.00 0.00 H new ATOM 0 HB THR A 2 -8.746 5.566 1.964 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.904 3.755 3.345 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.095 5.329 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.969 5.564 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.616 3.943 0.215 1.00 0.00 H new ATOM 29 N CYS A 3 -6.148 2.417 1.453 1.00 0.00 N ATOM 30 CA CYS A 3 -5.192 1.750 2.333 1.00 0.00 C ATOM 31 C CYS A 3 -4.270 2.757 3.014 1.00 0.00 C ATOM 32 O CYS A 3 -3.738 2.493 4.092 1.00 0.00 O ATOM 33 CB CYS A 3 -4.362 0.734 1.544 1.00 0.00 C ATOM 34 SG CYS A 3 -3.734 1.356 -0.050 1.00 0.00 S ATOM 0 H CYS A 3 -6.133 2.088 0.488 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.758 1.229 3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.517 0.419 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.971 -0.151 1.361 1.00 0.00 H new ATOM 39 N ALA A 4 -4.082 3.911 2.380 1.00 0.00 N ATOM 40 CA ALA A 4 -3.221 4.952 2.929 1.00 0.00 C ATOM 41 C ALA A 4 -3.746 5.448 4.272 1.00 0.00 C ATOM 42 O ALA A 4 -2.973 5.744 5.182 1.00 0.00 O ATOM 43 CB ALA A 4 -3.099 6.107 1.945 1.00 0.00 C ATOM 0 H ALA A 4 -4.514 4.148 1.487 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.232 4.524 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.454 6.878 2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.669 5.745 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.086 6.526 1.752 1.00 0.00 H new ATOM 49 N SER A 5 -5.066 5.536 4.385 1.00 0.00 N ATOM 50 CA SER A 5 -5.701 5.998 5.614 1.00 0.00 C ATOM 51 C SER A 5 -5.569 4.962 6.727 1.00 0.00 C ATOM 52 O SER A 5 -5.603 5.302 7.910 1.00 0.00 O ATOM 53 CB SER A 5 -7.178 6.305 5.363 1.00 0.00 C ATOM 54 OG SER A 5 -7.593 7.447 6.092 1.00 0.00 O ATOM 0 H SER A 5 -5.718 5.293 3.640 1.00 0.00 H new ATOM 0 HA SER A 5 -5.193 6.908 5.932 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.342 6.470 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.785 5.446 5.650 1.00 0.00 H new ATOM 0 HG SER A 5 -8.540 7.623 5.913 1.00 0.00 H new ATOM 60 N ARG A 6 -5.423 3.697 6.344 1.00 0.00 N ATOM 61 CA ARG A 6 -5.292 2.617 7.316 1.00 0.00 C ATOM 62 C ARG A 6 -3.843 2.152 7.440 1.00 0.00 C ATOM 63 O ARG A 6 -3.579 1.036 7.887 1.00 0.00 O ATOM 64 CB ARG A 6 -6.184 1.439 6.921 1.00 0.00 C ATOM 65 CG ARG A 6 -7.600 1.539 7.464 1.00 0.00 C ATOM 66 CD ARG A 6 -7.623 1.441 8.981 1.00 0.00 C ATOM 67 NE ARG A 6 -8.005 0.107 9.438 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.261 -0.335 9.470 1.00 0.00 C ATOM 69 NH1 ARG A 6 -10.258 0.448 9.076 1.00 0.00 N ATOM 70 NH2 ARG A 6 -9.520 -1.563 9.897 1.00 0.00 N ATOM 0 H ARG A 6 -5.392 3.395 5.370 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.609 3.001 8.285 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.225 1.373 5.834 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.731 0.515 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.044 2.484 7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.211 0.744 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.638 1.691 9.375 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.322 2.175 9.381 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.266 -0.523 9.751 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.064 1.394 8.746 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.218 0.104 9.103 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.758 -2.169 10.201 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.482 -1.902 9.922 1.00 0.00 H new ATOM 84 N CYS A 7 -2.906 3.010 7.046 1.00 0.00 N ATOM 85 CA CYS A 7 -1.489 2.674 7.121 1.00 0.00 C ATOM 86 C CYS A 7 -0.905 3.098 8.472 1.00 0.00 C ATOM 87 O CYS A 7 -1.520 3.877 9.200 1.00 0.00 O ATOM 88 CB CYS A 7 -0.732 3.321 5.947 1.00 0.00 C ATOM 89 SG CYS A 7 0.313 4.756 6.377 1.00 0.00 S ATOM 0 H CYS A 7 -3.102 3.939 6.673 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.374 1.593 7.042 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.103 2.562 5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.459 3.635 5.198 1.00 0.00 H new ATOM 94 N PRO A 8 0.288 2.584 8.835 1.00 0.00 N ATOM 95 CA PRO A 8 1.060 1.653 8.006 1.00 0.00 C ATOM 96 C PRO A 8 0.645 0.194 8.190 1.00 0.00 C ATOM 97 O PRO A 8 1.441 -0.716 7.964 1.00 0.00 O ATOM 98 CB PRO A 8 2.482 1.866 8.514 1.00 0.00 C ATOM 99 CG PRO A 8 2.316 2.188 9.961 1.00 0.00 C ATOM 100 CD PRO A 8 0.985 2.890 10.098 1.00 0.00 C ATOM 0 HA PRO A 8 0.920 1.841 6.942 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.092 0.974 8.373 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.977 2.678 7.981 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.339 1.281 10.565 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.128 2.825 10.312 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.428 2.524 10.960 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.112 3.964 10.233 1.00 0.00 H new ATOM 108 N ARG A 9 -0.602 -0.026 8.594 1.00 0.00 N ATOM 109 CA ARG A 9 -1.110 -1.378 8.796 1.00 0.00 C ATOM 110 C ARG A 9 -2.492 -1.532 8.160 1.00 0.00 C ATOM 111 O ARG A 9 -3.475 -1.819 8.844 1.00 0.00 O ATOM 112 CB ARG A 9 -1.169 -1.704 10.291 1.00 0.00 C ATOM 113 CG ARG A 9 -0.492 -3.017 10.653 1.00 0.00 C ATOM 114 CD ARG A 9 -0.791 -3.425 12.087 1.00 0.00 C ATOM 115 NE ARG A 9 0.387 -3.318 12.944 1.00 0.00 N ATOM 116 CZ ARG A 9 0.772 -2.193 13.544 1.00 0.00 C ATOM 117 NH1 ARG A 9 0.076 -1.073 13.385 1.00 0.00 N ATOM 118 NH2 ARG A 9 1.858 -2.186 14.305 1.00 0.00 N ATOM 0 H ARG A 9 -1.278 0.713 8.788 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.430 -2.080 8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.698 -0.895 10.850 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.212 -1.743 10.605 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.829 -3.800 9.974 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.585 -2.920 10.519 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.587 -2.795 12.485 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.159 -4.451 12.103 1.00 0.00 H new ATOM 0 HE ARG A 9 0.949 -4.156 13.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.760 -1.071 12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.377 -0.215 13.848 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.398 -3.042 14.431 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.153 -1.325 14.765 1.00 0.00 H new ATOM 132 N PRO A 10 -2.583 -1.333 6.834 1.00 0.00 N ATOM 133 CA PRO A 10 -3.842 -1.440 6.102 1.00 0.00 C ATOM 134 C PRO A 10 -4.158 -2.870 5.674 1.00 0.00 C ATOM 135 O PRO A 10 -5.288 -3.336 5.820 1.00 0.00 O ATOM 136 CB PRO A 10 -3.589 -0.561 4.881 1.00 0.00 C ATOM 137 CG PRO A 10 -2.127 -0.699 4.613 1.00 0.00 C ATOM 138 CD PRO A 10 -1.462 -0.979 5.940 1.00 0.00 C ATOM 0 HA PRO A 10 -4.698 -1.140 6.706 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.181 -0.889 4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.860 0.477 5.077 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.938 -1.509 3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.729 0.212 4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.742 -1.793 5.861 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.919 -0.108 6.306 1.00 0.00 H new ATOM 146 N CYS A 11 -3.155 -3.559 5.142 1.00 0.00 N ATOM 147 CA CYS A 11 -3.328 -4.934 4.689 1.00 0.00 C ATOM 148 C CYS A 11 -2.404 -5.880 5.448 1.00 0.00 C ATOM 149 O CYS A 11 -1.596 -5.448 6.270 1.00 0.00 O ATOM 150 CB CYS A 11 -3.055 -5.035 3.186 1.00 0.00 C ATOM 151 SG CYS A 11 -4.092 -3.938 2.165 1.00 0.00 S ATOM 0 H CYS A 11 -2.214 -3.188 5.014 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.359 -5.227 4.887 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.007 -4.801 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.212 -6.066 2.868 1.00 0.00 H new ATOM 156 N ASN A 12 -2.529 -7.171 5.164 1.00 0.00 N ATOM 157 CA ASN A 12 -1.705 -8.182 5.816 1.00 0.00 C ATOM 158 C ASN A 12 -0.253 -8.071 5.362 1.00 0.00 C ATOM 159 O ASN A 12 0.130 -7.106 4.700 1.00 0.00 O ATOM 160 CB ASN A 12 -2.245 -9.581 5.511 1.00 0.00 C ATOM 161 CG ASN A 12 -2.866 -10.239 6.727 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.292 -11.158 7.311 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.047 -9.771 7.115 1.00 0.00 N ATOM 0 H ASN A 12 -3.194 -7.543 4.486 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.744 -8.013 6.892 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.989 -9.515 4.717 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.435 -10.207 5.137 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.514 -10.175 7.927 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.487 -9.007 6.601 1.00 0.00 H new ATOM 170 N ALA A 13 0.550 -9.066 5.721 1.00 0.00 N ATOM 171 CA ALA A 13 1.959 -9.080 5.350 1.00 0.00 C ATOM 172 C ALA A 13 2.142 -9.550 3.912 1.00 0.00 C ATOM 173 O ALA A 13 1.626 -10.597 3.520 1.00 0.00 O ATOM 174 CB ALA A 13 2.747 -9.968 6.302 1.00 0.00 C ATOM 0 H ALA A 13 0.249 -9.873 6.268 1.00 0.00 H new ATOM 0 HA ALA A 13 2.339 -8.061 5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.798 -9.969 6.013 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.651 -9.587 7.319 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.357 -10.985 6.257 1.00 0.00 H new ATOM 180 N GLY A 14 2.876 -8.767 3.129 1.00 0.00 N ATOM 181 CA GLY A 14 3.112 -9.116 1.741 1.00 0.00 C ATOM 182 C GLY A 14 2.489 -8.121 0.781 1.00 0.00 C ATOM 183 O GLY A 14 2.920 -8.002 -0.366 1.00 0.00 O ATOM 0 H GLY A 14 3.312 -7.896 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.186 -9.168 1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.707 -10.109 1.545 1.00 0.00 H new ATOM 187 N LEU A 15 1.471 -7.404 1.249 1.00 0.00 N ATOM 188 CA LEU A 15 0.789 -6.414 0.423 1.00 0.00 C ATOM 189 C LEU A 15 1.076 -5.000 0.917 1.00 0.00 C ATOM 190 O LEU A 15 1.098 -4.745 2.120 1.00 0.00 O ATOM 191 CB LEU A 15 -0.720 -6.669 0.424 1.00 0.00 C ATOM 192 CG LEU A 15 -1.137 -8.091 0.046 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.237 -8.965 1.286 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.460 -8.075 -0.706 1.00 0.00 C ATOM 0 H LEU A 15 1.101 -7.490 2.196 1.00 0.00 H new ATOM 0 HA LEU A 15 1.166 -6.508 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.110 -6.444 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.191 -5.972 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.374 -8.512 -0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.535 -9.973 0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.268 -9.001 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.980 -8.548 1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.742 -9.095 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.232 -7.635 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.355 -7.483 -1.615 1.00 0.00 H new ATOM 206 N CYS A 16 1.296 -4.084 -0.021 1.00 0.00 N ATOM 207 CA CYS A 16 1.583 -2.694 0.319 1.00 0.00 C ATOM 208 C CYS A 16 0.511 -1.764 -0.242 1.00 0.00 C ATOM 209 O CYS A 16 -0.323 -2.178 -1.047 1.00 0.00 O ATOM 210 CB CYS A 16 2.957 -2.289 -0.217 1.00 0.00 C ATOM 211 SG CYS A 16 4.295 -3.444 0.226 1.00 0.00 S ATOM 0 H CYS A 16 1.281 -4.279 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 16 1.584 -2.605 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.903 -2.210 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.206 -1.298 0.162 1.00 0.00 H new ATOM 216 N CYS A 17 0.540 -0.507 0.189 1.00 0.00 N ATOM 217 CA CYS A 17 -0.429 0.482 -0.269 1.00 0.00 C ATOM 218 C CYS A 17 0.143 1.319 -1.409 1.00 0.00 C ATOM 219 O CYS A 17 1.127 2.037 -1.230 1.00 0.00 O ATOM 220 CB CYS A 17 -0.847 1.391 0.888 1.00 0.00 C ATOM 221 SG CYS A 17 -2.183 2.558 0.471 1.00 0.00 S ATOM 0 H CYS A 17 1.224 -0.149 0.855 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.306 -0.050 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.168 0.771 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.022 1.956 1.225 1.00 0.00 H new ATOM 226 N SER A 18 -0.482 1.222 -2.579 1.00 0.00 N ATOM 227 CA SER A 18 -0.038 1.969 -3.752 1.00 0.00 C ATOM 228 C SER A 18 -0.462 3.432 -3.663 1.00 0.00 C ATOM 229 O SER A 18 -1.576 3.740 -3.237 1.00 0.00 O ATOM 230 CB SER A 18 -0.603 1.339 -5.026 1.00 0.00 C ATOM 231 OG SER A 18 -1.947 1.736 -5.238 1.00 0.00 O ATOM 0 H SER A 18 -1.299 0.633 -2.740 1.00 0.00 H new ATOM 0 HA SER A 18 1.051 1.929 -3.785 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.006 1.632 -5.881 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.548 0.253 -4.954 1.00 0.00 H new ATOM 0 HG SER A 18 -2.550 1.072 -4.843 1.00 0.00 H new ATOM 237 N ILE A 19 0.440 4.327 -4.069 1.00 0.00 N ATOM 238 CA ILE A 19 0.180 5.764 -4.040 1.00 0.00 C ATOM 239 C ILE A 19 -1.192 6.104 -4.613 1.00 0.00 C ATOM 240 O ILE A 19 -1.889 6.980 -4.102 1.00 0.00 O ATOM 241 CB ILE A 19 1.254 6.544 -4.822 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.363 6.013 -6.253 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.597 6.451 -4.112 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.603 6.844 -7.264 1.00 0.00 C ATOM 0 H ILE A 19 1.363 4.078 -4.424 1.00 0.00 H new ATOM 0 HA ILE A 19 0.208 6.060 -2.991 1.00 0.00 H new ATOM 0 HB ILE A 19 0.960 7.593 -4.867 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.414 5.977 -6.540 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.990 4.989 -6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.346 7.007 -4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.509 6.873 -3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.899 5.406 -4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.724 6.410 -8.256 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.455 6.859 -7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.991 7.862 -7.263 1.00 0.00 H new ATOM 256 N TYR A 20 -1.573 5.407 -5.676 1.00 0.00 N ATOM 257 CA TYR A 20 -2.863 5.636 -6.318 1.00 0.00 C ATOM 258 C TYR A 20 -4.009 5.439 -5.328 1.00 0.00 C ATOM 259 O TYR A 20 -5.114 5.940 -5.537 1.00 0.00 O ATOM 260 CB TYR A 20 -3.035 4.696 -7.514 1.00 0.00 C ATOM 261 CG TYR A 20 -2.797 5.366 -8.848 1.00 0.00 C ATOM 262 CD1 TYR A 20 -3.837 5.981 -9.534 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.532 5.384 -9.422 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.624 6.594 -10.754 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.310 5.996 -10.641 1.00 0.00 C ATOM 266 CZ TYR A 20 -2.359 6.599 -11.303 1.00 0.00 C ATOM 267 OH TYR A 20 -2.142 7.209 -12.517 1.00 0.00 O ATOM 0 H TYR A 20 -1.008 4.678 -6.112 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.888 6.667 -6.670 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.346 3.858 -7.409 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.044 4.283 -7.499 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.829 5.980 -9.106 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.708 4.912 -8.907 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.444 7.067 -11.275 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.320 6.002 -11.073 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.197 7.124 -12.762 1.00 0.00 H new ATOM 277 N GLY A 21 -3.740 4.706 -4.253 1.00 0.00 N ATOM 278 CA GLY A 21 -4.758 4.455 -3.252 1.00 0.00 C ATOM 279 C GLY A 21 -5.342 3.064 -3.368 1.00 0.00 C ATOM 280 O GLY A 21 -6.559 2.887 -3.327 1.00 0.00 O ATOM 0 H GLY A 21 -2.834 4.281 -4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.329 4.585 -2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.555 5.192 -3.354 1.00 0.00 H new ATOM 284 N TYR A 22 -4.470 2.071 -3.518 1.00 0.00 N ATOM 285 CA TYR A 22 -4.911 0.686 -3.645 1.00 0.00 C ATOM 286 C TYR A 22 -3.835 -0.281 -3.164 1.00 0.00 C ATOM 287 O TYR A 22 -2.653 -0.108 -3.459 1.00 0.00 O ATOM 288 CB TYR A 22 -5.275 0.379 -5.099 1.00 0.00 C ATOM 289 CG TYR A 22 -6.746 0.550 -5.407 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.713 -0.119 -4.666 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.167 1.381 -6.438 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.057 0.035 -4.946 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.510 1.540 -6.722 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.450 0.865 -5.974 1.00 0.00 C ATOM 295 OH TYR A 22 -10.788 1.020 -6.255 1.00 0.00 O ATOM 0 H TYR A 22 -3.459 2.199 -3.554 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.793 0.555 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.698 1.031 -5.754 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.981 -0.645 -5.329 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.409 -0.769 -3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.433 1.911 -7.027 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.797 -0.493 -4.362 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.821 2.190 -7.526 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.895 1.639 -7.007 1.00 0.00 H new ATOM 305 N CYS A 23 -4.256 -1.302 -2.424 1.00 0.00 N ATOM 306 CA CYS A 23 -3.333 -2.303 -1.903 1.00 0.00 C ATOM 307 C CYS A 23 -2.922 -3.282 -2.998 1.00 0.00 C ATOM 308 O CYS A 23 -3.617 -3.430 -4.003 1.00 0.00 O ATOM 309 CB CYS A 23 -3.974 -3.059 -0.737 1.00 0.00 C ATOM 310 SG CYS A 23 -2.852 -3.353 0.668 1.00 0.00 S ATOM 0 H CYS A 23 -5.232 -1.458 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.440 -1.790 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.839 -2.497 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.343 -4.018 -1.100 1.00 0.00 H new ATOM 315 N GLY A 24 -1.790 -3.948 -2.799 1.00 0.00 N ATOM 316 CA GLY A 24 -1.310 -4.903 -3.781 1.00 0.00 C ATOM 317 C GLY A 24 0.075 -5.425 -3.456 1.00 0.00 C ATOM 318 O GLY A 24 0.565 -5.252 -2.340 1.00 0.00 O ATOM 0 H GLY A 24 -1.196 -3.844 -1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.006 -5.740 -3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.296 -4.432 -4.764 1.00 0.00 H new ATOM 322 N SER A 25 0.708 -6.067 -4.433 1.00 0.00 N ATOM 323 CA SER A 25 2.045 -6.618 -4.246 1.00 0.00 C ATOM 324 C SER A 25 2.978 -6.174 -5.367 1.00 0.00 C ATOM 325 O SER A 25 2.633 -5.307 -6.170 1.00 0.00 O ATOM 326 CB SER A 25 1.987 -8.145 -4.189 1.00 0.00 C ATOM 327 OG SER A 25 0.992 -8.586 -3.281 1.00 0.00 O ATOM 0 H SER A 25 0.316 -6.218 -5.362 1.00 0.00 H new ATOM 0 HA SER A 25 2.437 -6.241 -3.301 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.778 -8.541 -5.183 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.958 -8.538 -3.887 1.00 0.00 H new ATOM 0 HG SER A 25 0.975 -9.566 -3.265 1.00 0.00 H new ATOM 333 N GLY A 26 4.163 -6.773 -5.413 1.00 0.00 N ATOM 334 CA GLY A 26 5.129 -6.427 -6.438 1.00 0.00 C ATOM 335 C GLY A 26 5.523 -4.964 -6.391 1.00 0.00 C ATOM 336 O GLY A 26 5.122 -4.236 -5.483 1.00 0.00 O ATOM 0 H GLY A 26 4.471 -7.492 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.019 -7.044 -6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.712 -6.657 -7.419 1.00 0.00 H new ATOM 340 N ALA A 27 6.311 -4.532 -7.369 1.00 0.00 N ATOM 341 CA ALA A 27 6.759 -3.147 -7.435 1.00 0.00 C ATOM 342 C ALA A 27 5.636 -2.225 -7.900 1.00 0.00 C ATOM 343 O ALA A 27 5.639 -1.030 -7.605 1.00 0.00 O ATOM 344 CB ALA A 27 7.961 -3.025 -8.360 1.00 0.00 C ATOM 0 H ALA A 27 6.653 -5.122 -8.128 1.00 0.00 H new ATOM 0 HA ALA A 27 7.052 -2.839 -6.431 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.285 -1.985 -8.400 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.775 -3.645 -7.983 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.685 -3.358 -9.361 1.00 0.00 H new ATOM 350 N ALA A 28 4.677 -2.787 -8.630 1.00 0.00 N ATOM 351 CA ALA A 28 3.550 -2.013 -9.137 1.00 0.00 C ATOM 352 C ALA A 28 2.719 -1.435 -7.996 1.00 0.00 C ATOM 353 O ALA A 28 2.178 -0.334 -8.106 1.00 0.00 O ATOM 354 CB ALA A 28 2.682 -2.877 -10.039 1.00 0.00 C ATOM 0 H ALA A 28 4.658 -3.775 -8.883 1.00 0.00 H new ATOM 0 HA ALA A 28 3.946 -1.180 -9.718 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.844 -2.287 -10.411 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.275 -3.235 -10.880 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.304 -3.728 -9.473 1.00 0.00 H new ATOM 360 N TYR A 29 2.620 -2.183 -6.902 1.00 0.00 N ATOM 361 CA TYR A 29 1.852 -1.742 -5.742 1.00 0.00 C ATOM 362 C TYR A 29 2.733 -1.623 -4.498 1.00 0.00 C ATOM 363 O TYR A 29 2.252 -1.267 -3.422 1.00 0.00 O ATOM 364 CB TYR A 29 0.699 -2.711 -5.475 1.00 0.00 C ATOM 365 CG TYR A 29 -0.451 -2.562 -6.446 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.268 -2.783 -7.805 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.716 -2.200 -6.004 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.315 -2.646 -8.697 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.769 -2.062 -6.889 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.563 -2.286 -8.234 1.00 0.00 C ATOM 371 OH TYR A 29 -3.607 -2.149 -9.118 1.00 0.00 O ATOM 0 H TYR A 29 3.061 -3.096 -6.794 1.00 0.00 H new ATOM 0 HA TYR A 29 1.450 -0.754 -5.965 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.075 -3.733 -5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.331 -2.555 -4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.708 -3.066 -8.171 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.880 -2.023 -4.951 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.156 -2.820 -9.751 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.748 -1.780 -6.529 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.417 -1.892 -8.630 1.00 0.00 H new ATOM 381 N CYS A 30 4.022 -1.919 -4.648 1.00 0.00 N ATOM 382 CA CYS A 30 4.958 -1.837 -3.533 1.00 0.00 C ATOM 383 C CYS A 30 6.372 -1.556 -4.031 1.00 0.00 C ATOM 384 O CYS A 30 7.348 -2.058 -3.474 1.00 0.00 O ATOM 385 CB CYS A 30 4.937 -3.136 -2.724 1.00 0.00 C ATOM 386 SG CYS A 30 5.766 -3.015 -1.105 1.00 0.00 S ATOM 0 H CYS A 30 4.440 -2.217 -5.529 1.00 0.00 H new ATOM 0 HA CYS A 30 4.648 -1.013 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.901 -3.438 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.415 -3.923 -3.307 1.00 0.00 H new ATOM 391 N GLY A 31 6.473 -0.751 -5.084 1.00 0.00 N ATOM 392 CA GLY A 31 7.772 -0.416 -5.640 1.00 0.00 C ATOM 393 C GLY A 31 8.013 1.080 -5.691 1.00 0.00 C ATOM 394 O GLY A 31 7.106 1.871 -5.432 1.00 0.00 O ATOM 0 H GLY A 31 5.679 -0.325 -5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.552 -0.886 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.850 -0.828 -6.646 1.00 0.00 H new ATOM 398 N ALA A 32 9.239 1.468 -6.025 1.00 0.00 N ATOM 399 CA ALA A 32 9.598 2.879 -6.109 1.00 0.00 C ATOM 400 C ALA A 32 8.738 3.605 -7.138 1.00 0.00 C ATOM 401 O ALA A 32 8.792 3.303 -8.330 1.00 0.00 O ATOM 402 CB ALA A 32 11.072 3.027 -6.452 1.00 0.00 C ATOM 0 H ALA A 32 10.001 0.825 -6.242 1.00 0.00 H new ATOM 0 HA ALA A 32 9.414 3.334 -5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.327 4.085 -6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.675 2.551 -5.679 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.272 2.551 -7.412 1.00 0.00 H new ATOM 408 N GLY A 33 7.946 4.564 -6.669 1.00 0.00 N ATOM 409 CA GLY A 33 7.087 5.319 -7.563 1.00 0.00 C ATOM 410 C GLY A 33 5.618 4.996 -7.371 1.00 0.00 C ATOM 411 O GLY A 33 4.751 5.810 -7.689 1.00 0.00 O ATOM 0 H GLY A 33 7.884 4.832 -5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.245 6.385 -7.399 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.369 5.110 -8.595 1.00 0.00 H new ATOM 415 N ASN A 34 5.336 3.806 -6.852 1.00 0.00 N ATOM 416 CA ASN A 34 3.961 3.379 -6.621 1.00 0.00 C ATOM 417 C ASN A 34 3.791 2.827 -5.209 1.00 0.00 C ATOM 418 O ASN A 34 3.140 1.803 -5.006 1.00 0.00 O ATOM 419 CB ASN A 34 3.556 2.320 -7.648 1.00 0.00 C ATOM 420 CG ASN A 34 3.454 2.884 -9.052 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.391 4.098 -9.242 1.00 0.00 O ATOM 422 ND2 ASN A 34 3.439 2.002 -10.045 1.00 0.00 N ATOM 0 H ASN A 34 6.041 3.120 -6.583 1.00 0.00 H new ATOM 0 HA ASN A 34 3.313 4.249 -6.730 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.285 1.510 -7.637 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.597 1.889 -7.362 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.373 2.323 -11.011 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.493 1.004 -9.842 1.00 0.00 H new ATOM 429 N CYS A 35 4.384 3.512 -4.236 1.00 0.00 N ATOM 430 CA CYS A 35 4.299 3.088 -2.844 1.00 0.00 C ATOM 431 C CYS A 35 3.832 4.232 -1.949 1.00 0.00 C ATOM 432 O CYS A 35 4.586 5.166 -1.675 1.00 0.00 O ATOM 433 CB CYS A 35 5.657 2.572 -2.363 1.00 0.00 C ATOM 434 SG CYS A 35 5.662 1.991 -0.636 1.00 0.00 S ATOM 0 H CYS A 35 4.928 4.362 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 35 3.567 2.283 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.974 1.755 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.395 3.367 -2.470 1.00 0.00 H new ATOM 439 N ARG A 36 2.586 4.149 -1.492 1.00 0.00 N ATOM 440 CA ARG A 36 2.021 5.174 -0.622 1.00 0.00 C ATOM 441 C ARG A 36 2.488 4.975 0.814 1.00 0.00 C ATOM 442 O ARG A 36 3.111 5.857 1.406 1.00 0.00 O ATOM 443 CB ARG A 36 0.493 5.140 -0.678 1.00 0.00 C ATOM 444 CG ARG A 36 -0.150 6.506 -0.498 1.00 0.00 C ATOM 445 CD ARG A 36 -1.544 6.555 -1.102 1.00 0.00 C ATOM 446 NE ARG A 36 -2.014 7.928 -1.273 1.00 0.00 N ATOM 447 CZ ARG A 36 -3.283 8.254 -1.511 1.00 0.00 C ATOM 448 NH1 ARG A 36 -4.212 7.311 -1.597 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.623 9.527 -1.657 1.00 0.00 N ATOM 0 H ARG A 36 1.949 3.383 -1.710 1.00 0.00 H new ATOM 0 HA ARG A 36 2.367 6.146 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.181 4.724 -1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.124 4.468 0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.205 6.745 0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.476 7.267 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.540 6.050 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.237 6.011 -0.461 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.330 8.681 -1.206 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.956 6.331 -1.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.183 7.566 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.913 10.256 -1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.595 9.778 -1.839 1.00 0.00 H new ATOM 463 N CYS A 37 2.183 3.806 1.367 1.00 0.00 N ATOM 464 CA CYS A 37 2.570 3.480 2.734 1.00 0.00 C ATOM 465 C CYS A 37 2.901 1.996 2.859 1.00 0.00 C ATOM 466 O CYS A 37 2.655 1.217 1.939 1.00 0.00 O ATOM 467 CB CYS A 37 1.446 3.849 3.705 1.00 0.00 C ATOM 468 SG CYS A 37 2.025 4.435 5.331 1.00 0.00 S ATOM 0 H CYS A 37 1.668 3.067 0.888 1.00 0.00 H new ATOM 0 HA CYS A 37 3.460 4.057 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.829 4.624 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.807 2.978 3.852 1.00 0.00 H new ATOM 473 N GLN A 38 3.462 1.611 4.000 1.00 0.00 N ATOM 474 CA GLN A 38 3.827 0.218 4.237 1.00 0.00 C ATOM 475 C GLN A 38 4.869 -0.247 3.225 1.00 0.00 C ATOM 476 O GLN A 38 4.762 -1.335 2.659 1.00 0.00 O ATOM 477 CB GLN A 38 2.584 -0.675 4.165 1.00 0.00 C ATOM 478 CG GLN A 38 2.409 -1.576 5.377 1.00 0.00 C ATOM 479 CD GLN A 38 2.401 -3.048 5.015 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.609 -3.490 4.183 1.00 0.00 O ATOM 481 NE2 GLN A 38 3.283 -3.818 5.643 1.00 0.00 N ATOM 0 H GLN A 38 3.674 2.241 4.774 1.00 0.00 H new ATOM 0 HA GLN A 38 4.259 0.142 5.235 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.700 -0.045 4.061 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.643 -1.293 3.269 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.214 -1.385 6.086 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.475 -1.325 5.880 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.921 -3.410 6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.322 -4.817 5.442 1.00 0.00 H new ATOM 490 N CYS A 39 5.878 0.587 3.006 1.00 0.00 N ATOM 491 CA CYS A 39 6.945 0.269 2.064 1.00 0.00 C ATOM 492 C CYS A 39 7.954 -0.698 2.682 1.00 0.00 C ATOM 493 O CYS A 39 8.691 -1.378 1.969 1.00 0.00 O ATOM 494 CB CYS A 39 7.652 1.550 1.613 1.00 0.00 C ATOM 495 SG CYS A 39 7.635 1.812 -0.190 1.00 0.00 S ATOM 0 H CYS A 39 5.980 1.490 3.469 1.00 0.00 H new ATOM 0 HA CYS A 39 6.497 -0.215 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.179 2.404 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.686 1.522 1.956 1.00 0.00 H new