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 -24:sc= 0.211 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 28:sc= 0.0809 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= -0.308 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.8) USER MOD Single : A 38 GLN : amide:sc= -2.69 X(o=-2.7,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.752 3.530 1.136 1.00 0.00 N ATOM 16 CA THR A 2 -9.302 4.089 2.405 1.00 0.00 C ATOM 17 C THR A 2 -8.046 3.377 2.895 1.00 0.00 C ATOM 18 O THR A 2 -7.936 3.023 4.069 1.00 0.00 O ATOM 19 CB THR A 2 -10.409 3.980 3.456 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.927 2.663 3.503 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.569 4.920 3.204 1.00 0.00 C ATOM 0 HA THR A 2 -9.064 5.141 2.248 1.00 0.00 H new ATOM 0 HB THR A 2 -9.939 4.254 4.400 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.772 2.220 2.643 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.318 4.791 3.985 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.211 5.950 3.210 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.014 4.697 2.234 1.00 0.00 H new ATOM 29 N CYS A 3 -7.100 3.168 1.985 1.00 0.00 N ATOM 30 CA CYS A 3 -5.851 2.495 2.322 1.00 0.00 C ATOM 31 C CYS A 3 -4.942 3.409 3.139 1.00 0.00 C ATOM 32 O CYS A 3 -4.301 2.969 4.094 1.00 0.00 O ATOM 33 CB CYS A 3 -5.132 2.045 1.049 1.00 0.00 C ATOM 34 SG CYS A 3 -3.702 0.958 1.348 1.00 0.00 S ATOM 0 H CYS A 3 -7.175 3.455 1.009 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.090 1.619 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.843 1.524 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.797 2.927 0.503 1.00 0.00 H new ATOM 39 N ALA A 4 -4.891 4.681 2.757 1.00 0.00 N ATOM 40 CA ALA A 4 -4.061 5.655 3.455 1.00 0.00 C ATOM 41 C ALA A 4 -4.568 5.894 4.873 1.00 0.00 C ATOM 42 O ALA A 4 -3.786 6.157 5.787 1.00 0.00 O ATOM 43 CB ALA A 4 -4.019 6.963 2.679 1.00 0.00 C ATOM 0 H ALA A 4 -5.415 5.061 1.968 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.050 5.252 3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.396 7.682 3.211 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.602 6.785 1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.029 7.361 2.581 1.00 0.00 H new ATOM 49 N SER A 5 -5.882 5.802 5.049 1.00 0.00 N ATOM 50 CA SER A 5 -6.494 6.009 6.357 1.00 0.00 C ATOM 51 C SER A 5 -6.135 4.877 7.315 1.00 0.00 C ATOM 52 O SER A 5 -6.118 5.063 8.531 1.00 0.00 O ATOM 53 CB SER A 5 -8.014 6.112 6.219 1.00 0.00 C ATOM 54 OG SER A 5 -8.417 7.453 6.001 1.00 0.00 O ATOM 0 H SER A 5 -6.543 5.586 4.303 1.00 0.00 H new ATOM 0 HA SER A 5 -6.107 6.942 6.767 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.350 5.489 5.390 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.491 5.728 7.121 1.00 0.00 H new ATOM 0 HG SER A 5 -9.392 7.491 5.914 1.00 0.00 H new ATOM 60 N ARG A 6 -5.849 3.703 6.759 1.00 0.00 N ATOM 61 CA ARG A 6 -5.491 2.543 7.566 1.00 0.00 C ATOM 62 C ARG A 6 -3.997 2.247 7.464 1.00 0.00 C ATOM 63 O ARG A 6 -3.570 1.100 7.592 1.00 0.00 O ATOM 64 CB ARG A 6 -6.303 1.322 7.125 1.00 0.00 C ATOM 65 CG ARG A 6 -7.351 0.890 8.139 1.00 0.00 C ATOM 66 CD ARG A 6 -8.682 0.582 7.472 1.00 0.00 C ATOM 67 NE ARG A 6 -8.526 -0.303 6.320 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.495 -0.558 5.445 1.00 0.00 C ATOM 69 NH1 ARG A 6 -10.691 0.001 5.586 1.00 0.00 N ATOM 70 NH2 ARG A 6 -9.269 -1.375 4.425 1.00 0.00 N ATOM 0 H ARG A 6 -5.858 3.531 5.754 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.723 2.767 8.607 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.795 1.546 6.179 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.623 0.490 6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.999 0.008 8.674 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.488 1.678 8.879 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.352 0.119 8.197 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.151 1.513 7.153 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.621 -0.752 6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.871 0.630 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.430 -0.198 4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.352 -1.808 4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.012 -1.571 3.754 1.00 0.00 H new ATOM 84 N CYS A 7 -3.208 3.291 7.232 1.00 0.00 N ATOM 85 CA CYS A 7 -1.761 3.149 7.113 1.00 0.00 C ATOM 86 C CYS A 7 -1.097 3.183 8.489 1.00 0.00 C ATOM 87 O CYS A 7 -1.716 3.588 9.473 1.00 0.00 O ATOM 88 CB CYS A 7 -1.196 4.264 6.230 1.00 0.00 C ATOM 89 SG CYS A 7 -1.001 3.799 4.479 1.00 0.00 S ATOM 0 H CYS A 7 -3.547 4.247 7.122 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.547 2.185 6.652 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.853 5.131 6.294 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.227 4.569 6.624 1.00 0.00 H new ATOM 94 N PRO A 8 0.177 2.755 8.582 1.00 0.00 N ATOM 95 CA PRO A 8 0.954 2.265 7.441 1.00 0.00 C ATOM 96 C PRO A 8 0.749 0.774 7.178 1.00 0.00 C ATOM 97 O PRO A 8 1.378 0.203 6.287 1.00 0.00 O ATOM 98 CB PRO A 8 2.386 2.533 7.888 1.00 0.00 C ATOM 99 CG PRO A 8 2.356 2.340 9.368 1.00 0.00 C ATOM 100 CD PRO A 8 0.967 2.721 9.827 1.00 0.00 C ATOM 0 HA PRO A 8 0.668 2.748 6.507 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.086 1.846 7.412 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.702 3.543 7.625 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.579 1.305 9.628 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.108 2.961 9.855 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.567 1.994 10.534 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.964 3.689 10.328 1.00 0.00 H new ATOM 108 N ARG A 9 -0.127 0.146 7.957 1.00 0.00 N ATOM 109 CA ARG A 9 -0.401 -1.279 7.800 1.00 0.00 C ATOM 110 C ARG A 9 -1.892 -1.529 7.581 1.00 0.00 C ATOM 111 O ARG A 9 -2.571 -2.086 8.443 1.00 0.00 O ATOM 112 CB ARG A 9 0.083 -2.050 9.030 1.00 0.00 C ATOM 113 CG ARG A 9 0.445 -3.496 8.737 1.00 0.00 C ATOM 114 CD ARG A 9 1.595 -3.970 9.611 1.00 0.00 C ATOM 115 NE ARG A 9 1.125 -4.672 10.803 1.00 0.00 N ATOM 116 CZ ARG A 9 1.873 -4.880 11.884 1.00 0.00 C ATOM 117 NH1 ARG A 9 3.125 -4.441 11.928 1.00 0.00 N ATOM 118 NH2 ARG A 9 1.367 -5.526 12.925 1.00 0.00 N ATOM 0 H ARG A 9 -0.658 0.599 8.701 1.00 0.00 H new ATOM 0 HA ARG A 9 0.139 -1.632 6.921 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.954 -1.543 9.447 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.695 -2.026 9.793 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.425 -4.131 8.903 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.719 -3.598 7.687 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.241 -4.631 9.033 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.200 -3.114 9.910 1.00 0.00 H new ATOM 0 HE ARG A 9 0.167 -5.023 10.807 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.519 -3.941 11.131 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.693 -4.603 12.759 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.405 -5.863 12.897 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.940 -5.686 13.754 1.00 0.00 H new ATOM 132 N PRO A 10 -2.422 -1.115 6.417 1.00 0.00 N ATOM 133 CA PRO A 10 -3.835 -1.293 6.087 1.00 0.00 C ATOM 134 C PRO A 10 -4.141 -2.690 5.556 1.00 0.00 C ATOM 135 O PRO A 10 -5.260 -3.184 5.693 1.00 0.00 O ATOM 136 CB PRO A 10 -4.059 -0.247 4.999 1.00 0.00 C ATOM 137 CG PRO A 10 -2.747 -0.151 4.298 1.00 0.00 C ATOM 138 CD PRO A 10 -1.686 -0.436 5.333 1.00 0.00 C ATOM 0 HA PRO A 10 -4.481 -1.180 6.958 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.853 -0.549 4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.353 0.712 5.425 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.692 -0.868 3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.610 0.840 3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.895 -1.068 4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.214 0.481 5.684 1.00 0.00 H new ATOM 146 N CYS A 11 -3.142 -3.320 4.948 1.00 0.00 N ATOM 147 CA CYS A 11 -3.309 -4.660 4.394 1.00 0.00 C ATOM 148 C CYS A 11 -2.547 -5.693 5.218 1.00 0.00 C ATOM 149 O CYS A 11 -1.778 -5.345 6.115 1.00 0.00 O ATOM 150 CB CYS A 11 -2.831 -4.695 2.941 1.00 0.00 C ATOM 151 SG CYS A 11 -4.166 -4.503 1.716 1.00 0.00 S ATOM 0 H CYS A 11 -2.209 -2.926 4.826 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.370 -4.910 4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.098 -3.902 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.319 -5.640 2.760 1.00 0.00 H new ATOM 156 N ASN A 12 -2.767 -6.966 4.905 1.00 0.00 N ATOM 157 CA ASN A 12 -2.105 -8.056 5.612 1.00 0.00 C ATOM 158 C ASN A 12 -0.625 -8.121 5.247 1.00 0.00 C ATOM 159 O ASN A 12 -0.113 -7.258 4.534 1.00 0.00 O ATOM 160 CB ASN A 12 -2.783 -9.388 5.283 1.00 0.00 C ATOM 161 CG ASN A 12 -3.899 -9.723 6.252 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.699 -10.461 7.217 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.085 -9.181 5.999 1.00 0.00 N ATOM 0 H ASN A 12 -3.400 -7.268 4.165 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.188 -7.867 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.185 -9.348 4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.040 -10.185 5.300 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.875 -9.371 6.616 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.206 -8.575 5.188 1.00 0.00 H new ATOM 170 N ALA A 13 0.058 -9.150 5.739 1.00 0.00 N ATOM 171 CA ALA A 13 1.478 -9.326 5.462 1.00 0.00 C ATOM 172 C ALA A 13 1.693 -9.936 4.082 1.00 0.00 C ATOM 173 O ALA A 13 1.033 -10.907 3.711 1.00 0.00 O ATOM 174 CB ALA A 13 2.122 -10.194 6.532 1.00 0.00 C ATOM 0 H ALA A 13 -0.349 -9.874 6.331 1.00 0.00 H new ATOM 0 HA ALA A 13 1.951 -8.344 5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.182 -10.317 6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.006 -9.717 7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.639 -11.171 6.547 1.00 0.00 H new ATOM 180 N GLY A 14 2.618 -9.358 3.323 1.00 0.00 N ATOM 181 CA GLY A 14 2.902 -9.855 1.990 1.00 0.00 C ATOM 182 C GLY A 14 2.474 -8.882 0.909 1.00 0.00 C ATOM 183 O GLY A 14 3.040 -8.870 -0.184 1.00 0.00 O ATOM 0 H GLY A 14 3.176 -8.553 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.970 -10.050 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.390 -10.806 1.843 1.00 0.00 H new ATOM 187 N LEU A 15 1.474 -8.061 1.217 1.00 0.00 N ATOM 188 CA LEU A 15 0.972 -7.078 0.265 1.00 0.00 C ATOM 189 C LEU A 15 1.426 -5.673 0.647 1.00 0.00 C ATOM 190 O LEU A 15 1.969 -5.460 1.731 1.00 0.00 O ATOM 191 CB LEU A 15 -0.556 -7.132 0.201 1.00 0.00 C ATOM 192 CG LEU A 15 -1.142 -8.500 -0.153 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.431 -9.300 1.108 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.404 -8.341 -0.987 1.00 0.00 C ATOM 0 H LEU A 15 0.996 -8.058 2.118 1.00 0.00 H new ATOM 0 HA LEU A 15 1.378 -7.319 -0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.956 -6.821 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.899 -6.405 -0.535 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.407 -9.046 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.847 -10.270 0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.506 -9.446 1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.147 -8.758 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.806 -9.325 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.145 -7.775 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.167 -7.809 -1.908 1.00 0.00 H new ATOM 206 N CYS A 16 1.202 -4.718 -0.248 1.00 0.00 N ATOM 207 CA CYS A 16 1.589 -3.335 -0.002 1.00 0.00 C ATOM 208 C CYS A 16 0.540 -2.371 -0.545 1.00 0.00 C ATOM 209 O CYS A 16 -0.283 -2.741 -1.383 1.00 0.00 O ATOM 210 CB CYS A 16 2.949 -3.044 -0.638 1.00 0.00 C ATOM 211 SG CYS A 16 4.282 -4.152 -0.074 1.00 0.00 S ATOM 0 H CYS A 16 0.754 -4.877 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 16 1.663 -3.190 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.857 -3.125 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.229 -2.014 -0.418 1.00 0.00 H new ATOM 216 N CYS A 17 0.572 -1.133 -0.061 1.00 0.00 N ATOM 217 CA CYS A 17 -0.379 -0.118 -0.498 1.00 0.00 C ATOM 218 C CYS A 17 0.190 0.709 -1.646 1.00 0.00 C ATOM 219 O CYS A 17 1.331 1.167 -1.588 1.00 0.00 O ATOM 220 CB CYS A 17 -0.750 0.798 0.670 1.00 0.00 C ATOM 221 SG CYS A 17 -2.189 1.867 0.346 1.00 0.00 S ATOM 0 H CYS A 17 1.246 -0.809 0.633 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.275 -0.627 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.956 0.185 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.108 1.425 0.913 1.00 0.00 H new ATOM 226 N SER A 18 -0.614 0.895 -2.688 1.00 0.00 N ATOM 227 CA SER A 18 -0.195 1.667 -3.853 1.00 0.00 C ATOM 228 C SER A 18 -0.627 3.124 -3.724 1.00 0.00 C ATOM 229 O SER A 18 -1.741 3.414 -3.285 1.00 0.00 O ATOM 230 CB SER A 18 -0.779 1.061 -5.130 1.00 0.00 C ATOM 231 OG SER A 18 -0.160 1.605 -6.283 1.00 0.00 O ATOM 0 H SER A 18 -1.561 0.521 -2.750 1.00 0.00 H new ATOM 0 HA SER A 18 0.893 1.633 -3.908 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.644 -0.021 -5.117 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.852 1.248 -5.167 1.00 0.00 H new ATOM 0 HG SER A 18 0.755 1.880 -6.064 1.00 0.00 H new ATOM 237 N ILE A 19 0.267 4.035 -4.108 1.00 0.00 N ATOM 238 CA ILE A 19 -0.004 5.469 -4.038 1.00 0.00 C ATOM 239 C ILE A 19 -1.386 5.812 -4.584 1.00 0.00 C ATOM 240 O ILE A 19 -2.076 6.682 -4.053 1.00 0.00 O ATOM 241 CB ILE A 19 1.053 6.276 -4.815 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.177 5.752 -6.247 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.396 6.214 -4.102 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.406 6.571 -7.259 1.00 0.00 C ATOM 0 H ILE A 19 1.191 3.802 -4.473 1.00 0.00 H new ATOM 0 HA ILE A 19 0.036 5.739 -2.983 1.00 0.00 H new ATOM 0 HB ILE A 19 0.735 7.318 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.230 5.737 -6.530 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.823 4.722 -6.280 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.133 6.789 -4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.296 6.632 -3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.723 5.177 -4.031 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.540 6.142 -8.252 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.653 6.565 -7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.775 7.597 -7.254 1.00 0.00 H new ATOM 256 N TYR A 20 -1.784 5.125 -5.648 1.00 0.00 N ATOM 257 CA TYR A 20 -3.084 5.359 -6.266 1.00 0.00 C ATOM 258 C TYR A 20 -4.214 5.171 -5.256 1.00 0.00 C ATOM 259 O TYR A 20 -5.315 5.691 -5.438 1.00 0.00 O ATOM 260 CB TYR A 20 -3.284 4.414 -7.452 1.00 0.00 C ATOM 261 CG TYR A 20 -2.277 4.613 -8.562 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.468 5.589 -9.533 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.136 3.825 -8.640 1.00 0.00 C ATOM 264 CE1 TYR A 20 -1.550 5.773 -10.549 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.213 4.004 -9.653 1.00 0.00 C ATOM 266 CZ TYR A 20 -0.424 4.979 -10.604 1.00 0.00 C ATOM 267 OH TYR A 20 0.492 5.159 -11.614 1.00 0.00 O ATOM 0 H TYR A 20 -1.226 4.401 -6.101 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.108 6.390 -6.620 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.224 3.384 -7.099 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.287 4.556 -7.854 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.348 6.214 -9.493 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.967 3.060 -7.897 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.714 6.535 -11.297 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.669 3.383 -9.699 1.00 0.00 H new ATOM 0 HH TYR A 20 1.227 4.520 -11.507 1.00 0.00 H new ATOM 277 N GLY A 21 -3.935 4.421 -4.194 1.00 0.00 N ATOM 278 CA GLY A 21 -4.937 4.175 -3.175 1.00 0.00 C ATOM 279 C GLY A 21 -5.520 2.781 -3.275 1.00 0.00 C ATOM 280 O GLY A 21 -6.728 2.592 -3.128 1.00 0.00 O ATOM 0 H GLY A 21 -3.032 3.979 -4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.492 4.312 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.737 4.910 -3.269 1.00 0.00 H new ATOM 284 N TYR A 22 -4.659 1.801 -3.530 1.00 0.00 N ATOM 285 CA TYR A 22 -5.097 0.415 -3.654 1.00 0.00 C ATOM 286 C TYR A 22 -3.965 -0.549 -3.316 1.00 0.00 C ATOM 287 O TYR A 22 -2.810 -0.315 -3.670 1.00 0.00 O ATOM 288 CB TYR A 22 -5.606 0.145 -5.071 1.00 0.00 C ATOM 289 CG TYR A 22 -6.931 0.806 -5.376 1.00 0.00 C ATOM 290 CD1 TYR A 22 -8.118 0.295 -4.867 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.994 1.943 -6.173 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.331 0.897 -5.144 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.203 2.551 -6.454 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.368 2.024 -5.937 1.00 0.00 C ATOM 295 OH TYR A 22 -10.574 2.626 -6.214 1.00 0.00 O ATOM 0 H TYR A 22 -3.656 1.940 -3.655 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.909 0.253 -2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.862 0.494 -5.787 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.705 -0.931 -5.213 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.093 -0.587 -4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.083 2.358 -6.579 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.245 0.487 -4.741 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.235 3.434 -7.075 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.425 3.409 -6.785 1.00 0.00 H new ATOM 305 N CYS A 23 -4.305 -1.635 -2.630 1.00 0.00 N ATOM 306 CA CYS A 23 -3.319 -2.637 -2.243 1.00 0.00 C ATOM 307 C CYS A 23 -2.894 -3.475 -3.445 1.00 0.00 C ATOM 308 O CYS A 23 -3.429 -3.321 -4.543 1.00 0.00 O ATOM 309 CB CYS A 23 -3.884 -3.544 -1.149 1.00 0.00 C ATOM 310 SG CYS A 23 -3.531 -2.972 0.545 1.00 0.00 S ATOM 0 H CYS A 23 -5.257 -1.844 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.442 -2.117 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.964 -3.622 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.475 -4.546 -1.275 1.00 0.00 H new ATOM 315 N GLY A 24 -1.928 -4.363 -3.229 1.00 0.00 N ATOM 316 CA GLY A 24 -1.447 -5.212 -4.303 1.00 0.00 C ATOM 317 C GLY A 24 -0.120 -5.866 -3.973 1.00 0.00 C ATOM 318 O GLY A 24 0.150 -6.189 -2.816 1.00 0.00 O ATOM 0 H GLY A 24 -1.470 -4.509 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.188 -5.984 -4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.341 -4.619 -5.211 1.00 0.00 H new ATOM 322 N SER A 25 0.710 -6.063 -4.992 1.00 0.00 N ATOM 323 CA SER A 25 2.016 -6.684 -4.803 1.00 0.00 C ATOM 324 C SER A 25 2.982 -6.271 -5.909 1.00 0.00 C ATOM 325 O SER A 25 2.684 -5.385 -6.710 1.00 0.00 O ATOM 326 CB SER A 25 1.881 -8.207 -4.770 1.00 0.00 C ATOM 327 OG SER A 25 0.871 -8.610 -3.861 1.00 0.00 O ATOM 0 H SER A 25 0.502 -5.802 -5.956 1.00 0.00 H new ATOM 0 HA SER A 25 2.417 -6.341 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.645 -8.576 -5.768 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.833 -8.653 -4.482 1.00 0.00 H new ATOM 0 HG SER A 25 0.803 -9.588 -3.860 1.00 0.00 H new ATOM 333 N GLY A 26 4.141 -6.920 -5.946 1.00 0.00 N ATOM 334 CA GLY A 26 5.133 -6.607 -6.956 1.00 0.00 C ATOM 335 C GLY A 26 5.683 -5.202 -6.811 1.00 0.00 C ATOM 336 O GLY A 26 5.568 -4.591 -5.748 1.00 0.00 O ATOM 0 H GLY A 26 4.410 -7.657 -5.294 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.952 -7.323 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.689 -6.720 -7.945 1.00 0.00 H new ATOM 340 N ALA A 27 6.281 -4.687 -7.880 1.00 0.00 N ATOM 341 CA ALA A 27 6.850 -3.345 -7.865 1.00 0.00 C ATOM 342 C ALA A 27 5.787 -2.295 -8.169 1.00 0.00 C ATOM 343 O ALA A 27 5.871 -1.160 -7.699 1.00 0.00 O ATOM 344 CB ALA A 27 7.993 -3.246 -8.863 1.00 0.00 C ATOM 0 H ALA A 27 6.384 -5.179 -8.768 1.00 0.00 H new ATOM 0 HA ALA A 27 7.238 -3.152 -6.865 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.409 -2.239 -8.841 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.769 -3.965 -8.600 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.622 -3.464 -9.864 1.00 0.00 H new ATOM 350 N ALA A 28 4.789 -2.679 -8.957 1.00 0.00 N ATOM 351 CA ALA A 28 3.711 -1.769 -9.324 1.00 0.00 C ATOM 352 C ALA A 28 2.948 -1.293 -8.093 1.00 0.00 C ATOM 353 O ALA A 28 2.513 -0.144 -8.026 1.00 0.00 O ATOM 354 CB ALA A 28 2.764 -2.440 -10.307 1.00 0.00 C ATOM 0 H ALA A 28 4.704 -3.615 -9.354 1.00 0.00 H new ATOM 0 HA ALA A 28 4.155 -0.896 -9.802 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.964 -1.748 -10.572 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.312 -2.722 -11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.336 -3.331 -9.849 1.00 0.00 H new ATOM 360 N TYR A 29 2.789 -2.185 -7.121 1.00 0.00 N ATOM 361 CA TYR A 29 2.077 -1.855 -5.891 1.00 0.00 C ATOM 362 C TYR A 29 3.042 -1.735 -4.716 1.00 0.00 C ATOM 363 O TYR A 29 2.797 -0.979 -3.775 1.00 0.00 O ATOM 364 CB TYR A 29 1.016 -2.915 -5.590 1.00 0.00 C ATOM 365 CG TYR A 29 -0.107 -2.951 -6.601 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.044 -3.615 -7.812 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.319 -2.321 -6.345 1.00 0.00 C ATOM 368 CE1 TYR A 29 -0.981 -3.650 -8.739 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.348 -2.352 -7.267 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.174 -3.017 -8.462 1.00 0.00 C ATOM 371 OH TYR A 29 -3.196 -3.050 -9.382 1.00 0.00 O ATOM 0 H TYR A 29 3.143 -3.141 -7.161 1.00 0.00 H new ATOM 0 HA TYR A 29 1.587 -0.892 -6.033 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.493 -3.894 -5.554 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.598 -2.728 -4.601 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.977 -4.112 -8.033 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.459 -1.799 -5.410 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.848 -4.171 -9.676 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.284 -1.858 -7.052 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.967 -2.557 -9.032 1.00 0.00 H new ATOM 381 N CYS A 30 4.138 -2.484 -4.775 1.00 0.00 N ATOM 382 CA CYS A 30 5.138 -2.458 -3.713 1.00 0.00 C ATOM 383 C CYS A 30 6.526 -2.166 -4.277 1.00 0.00 C ATOM 384 O CYS A 30 7.493 -2.862 -3.966 1.00 0.00 O ATOM 385 CB CYS A 30 5.148 -3.789 -2.960 1.00 0.00 C ATOM 386 SG CYS A 30 5.846 -3.685 -1.281 1.00 0.00 S ATOM 0 H CYS A 30 4.356 -3.116 -5.545 1.00 0.00 H new ATOM 0 HA CYS A 30 4.874 -1.659 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.127 -4.166 -2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.720 -4.516 -3.536 1.00 0.00 H new ATOM 391 N GLY A 31 6.617 -1.132 -5.106 1.00 0.00 N ATOM 392 CA GLY A 31 7.890 -0.765 -5.696 1.00 0.00 C ATOM 393 C GLY A 31 8.616 0.294 -4.891 1.00 0.00 C ATOM 394 O GLY A 31 8.518 0.327 -3.665 1.00 0.00 O ATOM 0 H GLY A 31 5.832 -0.542 -5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.519 -1.651 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.726 -0.398 -6.709 1.00 0.00 H new ATOM 398 N ALA A 32 9.345 1.164 -5.582 1.00 0.00 N ATOM 399 CA ALA A 32 10.088 2.231 -4.924 1.00 0.00 C ATOM 400 C ALA A 32 9.623 3.600 -5.407 1.00 0.00 C ATOM 401 O ALA A 32 10.298 4.252 -6.204 1.00 0.00 O ATOM 402 CB ALA A 32 11.580 2.062 -5.165 1.00 0.00 C ATOM 0 H ALA A 32 9.437 1.151 -6.598 1.00 0.00 H new ATOM 0 HA ALA A 32 9.896 2.168 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.122 2.866 -4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.907 1.102 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.782 2.096 -6.236 1.00 0.00 H new ATOM 408 N GLY A 33 8.464 4.030 -4.920 1.00 0.00 N ATOM 409 CA GLY A 33 7.925 5.319 -5.313 1.00 0.00 C ATOM 410 C GLY A 33 6.459 5.242 -5.687 1.00 0.00 C ATOM 411 O GLY A 33 5.724 6.220 -5.549 1.00 0.00 O ATOM 0 H GLY A 33 7.888 3.508 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.052 6.028 -4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.493 5.705 -6.159 1.00 0.00 H new ATOM 415 N ASN A 34 6.031 4.076 -6.162 1.00 0.00 N ATOM 416 CA ASN A 34 4.641 3.875 -6.557 1.00 0.00 C ATOM 417 C ASN A 34 3.849 3.191 -5.446 1.00 0.00 C ATOM 418 O ASN A 34 2.809 2.583 -5.699 1.00 0.00 O ATOM 419 CB ASN A 34 4.566 3.040 -7.837 1.00 0.00 C ATOM 420 CG ASN A 34 5.570 3.484 -8.882 1.00 0.00 C ATOM 421 OD1 ASN A 34 6.078 4.604 -8.837 1.00 0.00 O ATOM 422 ND2 ASN A 34 5.861 2.603 -9.833 1.00 0.00 N ATOM 0 H ASN A 34 6.626 3.257 -6.283 1.00 0.00 H new ATOM 0 HA ASN A 34 4.201 4.855 -6.743 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.740 1.992 -7.593 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.561 3.108 -8.252 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.530 2.844 -10.565 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.416 1.685 -9.832 1.00 0.00 H new ATOM 429 N CYS A 35 4.345 3.292 -4.215 1.00 0.00 N ATOM 430 CA CYS A 35 3.677 2.680 -3.072 1.00 0.00 C ATOM 431 C CYS A 35 3.296 3.733 -2.036 1.00 0.00 C ATOM 432 O CYS A 35 4.093 4.612 -1.707 1.00 0.00 O ATOM 433 CB CYS A 35 4.580 1.623 -2.433 1.00 0.00 C ATOM 434 SG CYS A 35 6.228 2.239 -1.961 1.00 0.00 S ATOM 0 H CYS A 35 5.205 3.791 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 35 2.765 2.202 -3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.085 1.226 -1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.700 0.794 -3.130 1.00 0.00 H new ATOM 439 N ARG A 36 2.073 3.636 -1.525 1.00 0.00 N ATOM 440 CA ARG A 36 1.585 4.578 -0.525 1.00 0.00 C ATOM 441 C ARG A 36 2.112 4.221 0.860 1.00 0.00 C ATOM 442 O ARG A 36 2.475 5.099 1.642 1.00 0.00 O ATOM 443 CB ARG A 36 0.055 4.591 -0.510 1.00 0.00 C ATOM 444 CG ARG A 36 -0.537 5.829 0.146 1.00 0.00 C ATOM 445 CD ARG A 36 -0.053 7.106 -0.525 1.00 0.00 C ATOM 446 NE ARG A 36 -1.163 7.968 -0.923 1.00 0.00 N ATOM 447 CZ ARG A 36 -1.034 9.264 -1.196 1.00 0.00 C ATOM 448 NH1 ARG A 36 0.153 9.852 -1.116 1.00 0.00 N ATOM 449 NH2 ARG A 36 -2.096 9.976 -1.551 1.00 0.00 N ATOM 0 H ARG A 36 1.402 2.914 -1.787 1.00 0.00 H new ATOM 0 HA ARG A 36 1.949 5.571 -0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.311 4.523 -1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.302 3.705 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.625 5.782 0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.266 5.847 1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.601 7.649 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.542 6.852 -1.402 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.092 7.552 -0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.973 9.310 -0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.245 10.846 -1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.011 9.530 -1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.997 10.969 -1.760 1.00 0.00 H new ATOM 463 N CYS A 37 2.150 2.926 1.157 1.00 0.00 N ATOM 464 CA CYS A 37 2.632 2.454 2.450 1.00 0.00 C ATOM 465 C CYS A 37 3.292 1.086 2.320 1.00 0.00 C ATOM 466 O CYS A 37 3.149 0.410 1.301 1.00 0.00 O ATOM 467 CB CYS A 37 1.479 2.383 3.453 1.00 0.00 C ATOM 468 SG CYS A 37 0.991 3.998 4.141 1.00 0.00 S ATOM 0 H CYS A 37 1.853 2.186 0.521 1.00 0.00 H new ATOM 0 HA CYS A 37 3.377 3.163 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.615 1.932 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.764 1.722 4.272 1.00 0.00 H new ATOM 473 N GLN A 38 4.016 0.684 3.361 1.00 0.00 N ATOM 474 CA GLN A 38 4.701 -0.603 3.368 1.00 0.00 C ATOM 475 C GLN A 38 5.798 -0.640 2.308 1.00 0.00 C ATOM 476 O GLN A 38 5.917 -1.604 1.551 1.00 0.00 O ATOM 477 CB GLN A 38 3.701 -1.741 3.137 1.00 0.00 C ATOM 478 CG GLN A 38 3.813 -2.865 4.154 1.00 0.00 C ATOM 479 CD GLN A 38 2.846 -3.999 3.879 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.233 -5.167 3.852 1.00 0.00 O ATOM 481 NE2 GLN A 38 1.579 -3.659 3.672 1.00 0.00 N ATOM 0 H GLN A 38 4.143 1.233 4.211 1.00 0.00 H new ATOM 0 HA GLN A 38 5.165 -0.736 4.345 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.689 -1.336 3.165 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.853 -2.150 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 38 4.832 -3.253 4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.626 -2.467 5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.303 -2.678 3.704 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.882 -4.379 3.481 1.00 0.00 H new ATOM 490 N CYS A 39 6.601 0.418 2.262 1.00 0.00 N ATOM 491 CA CYS A 39 7.692 0.510 1.299 1.00 0.00 C ATOM 492 C CYS A 39 9.033 0.217 1.964 1.00 0.00 C ATOM 493 O CYS A 39 9.965 -0.262 1.318 1.00 0.00 O ATOM 494 CB CYS A 39 7.719 1.900 0.659 1.00 0.00 C ATOM 495 SG CYS A 39 6.099 2.471 0.051 1.00 0.00 S ATOM 0 H CYS A 39 6.516 1.224 2.881 1.00 0.00 H new ATOM 0 HA CYS A 39 7.522 -0.237 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.094 2.617 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.425 1.892 -0.172 1.00 0.00 H new