USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 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 Single : A 1 GLY N :NH3+ 133:sc= 0.0174 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0278 K(o=-0.028,f=-2.4) USER MOD Single : A 15 SER OG : rot 41:sc= 0.28 USER MOD Single : A 17 TYR OH : rot -110:sc= -0.0539 USER MOD Single : A 20 SER OG : rot -130:sc= -0.299 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00737 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.788 10.107 5.569 1.00 0.00 N ATOM 2 CA GLY A 1 2.513 8.852 4.810 1.00 0.00 C ATOM 3 C GLY A 1 1.434 8.037 5.530 1.00 0.00 C ATOM 4 O GLY A 1 1.415 7.955 6.745 1.00 0.00 O ATOM 0 H1 GLY A 1 3.815 10.236 5.666 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.384 10.918 5.058 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.356 10.043 6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.186 9.092 3.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.426 8.264 4.719 1.00 0.00 H new ATOM 10 N CYS A 2 0.535 7.435 4.789 1.00 0.00 N ATOM 11 CA CYS A 2 -0.548 6.624 5.428 1.00 0.00 C ATOM 12 C CYS A 2 -0.226 5.124 5.333 1.00 0.00 C ATOM 13 O CYS A 2 -0.965 4.353 4.745 1.00 0.00 O ATOM 14 CB CYS A 2 -1.826 6.970 4.650 1.00 0.00 C ATOM 15 SG CYS A 2 -1.637 6.517 2.906 1.00 0.00 S ATOM 0 H CYS A 2 0.505 7.470 3.770 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.656 6.846 6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.677 6.442 5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.036 8.036 4.736 1.00 0.00 H new ATOM 20 N LEU A 3 0.871 4.706 5.917 1.00 0.00 N ATOM 21 CA LEU A 3 1.246 3.258 5.873 1.00 0.00 C ATOM 22 C LEU A 3 0.413 2.472 6.892 1.00 0.00 C ATOM 23 O LEU A 3 0.622 2.574 8.087 1.00 0.00 O ATOM 24 CB LEU A 3 2.734 3.216 6.238 1.00 0.00 C ATOM 25 CG LEU A 3 3.370 1.945 5.670 1.00 0.00 C ATOM 26 CD1 LEU A 3 4.786 2.257 5.182 1.00 0.00 C ATOM 27 CD2 LEU A 3 3.433 0.872 6.762 1.00 0.00 C ATOM 0 H LEU A 3 1.523 5.306 6.423 1.00 0.00 H new ATOM 0 HA LEU A 3 1.061 2.810 4.897 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.240 4.096 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.853 3.241 7.321 1.00 0.00 H new ATOM 0 HG LEU A 3 2.769 1.581 4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.239 1.352 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.743 3.020 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.386 2.622 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.886 -0.033 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.033 1.236 7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.425 0.648 7.111 1.00 0.00 H new ATOM 39 N GLY A 4 -0.533 1.696 6.426 1.00 0.00 N ATOM 40 CA GLY A 4 -1.390 0.906 7.361 1.00 0.00 C ATOM 41 C GLY A 4 -2.859 0.975 6.920 1.00 0.00 C ATOM 42 O GLY A 4 -3.672 0.175 7.343 1.00 0.00 O ATOM 0 H GLY A 4 -0.749 1.576 5.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.057 -0.132 7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.288 1.294 8.375 1.00 0.00 H new ATOM 46 N ASP A 5 -3.208 1.920 6.075 1.00 0.00 N ATOM 47 CA ASP A 5 -4.626 2.031 5.612 1.00 0.00 C ATOM 48 C ASP A 5 -5.003 0.801 4.778 1.00 0.00 C ATOM 49 O ASP A 5 -4.362 0.494 3.792 1.00 0.00 O ATOM 50 CB ASP A 5 -4.670 3.302 4.757 1.00 0.00 C ATOM 51 CG ASP A 5 -4.801 4.527 5.666 1.00 0.00 C ATOM 52 OD1 ASP A 5 -3.828 4.862 6.322 1.00 0.00 O ATOM 53 OD2 ASP A 5 -5.873 5.110 5.691 1.00 0.00 O ATOM 0 H ASP A 5 -2.571 2.617 5.688 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.331 2.080 6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.765 3.379 4.154 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.511 3.258 4.065 1.00 0.00 H new ATOM 58 N LYS A 6 -6.030 0.092 5.179 1.00 0.00 N ATOM 59 CA LYS A 6 -6.452 -1.135 4.426 1.00 0.00 C ATOM 60 C LYS A 6 -6.675 -0.826 2.937 1.00 0.00 C ATOM 61 O LYS A 6 -7.170 0.226 2.574 1.00 0.00 O ATOM 62 CB LYS A 6 -7.760 -1.595 5.088 1.00 0.00 C ATOM 63 CG LYS A 6 -8.819 -0.488 4.999 1.00 0.00 C ATOM 64 CD LYS A 6 -9.308 -0.130 6.405 1.00 0.00 C ATOM 65 CE LYS A 6 -9.919 1.275 6.393 1.00 0.00 C ATOM 66 NZ LYS A 6 -11.358 1.081 6.732 1.00 0.00 N ATOM 0 H LYS A 6 -6.597 0.310 5.998 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.684 -1.908 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.126 -2.498 4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.577 -1.850 6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.399 0.393 4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.656 -0.820 4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.048 -0.857 6.740 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.479 -0.171 7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.428 1.924 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.805 1.745 5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.840 2.003 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.802 0.466 6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.437 0.639 7.670 1.00 0.00 H new ATOM 80 N CYS A 7 -6.305 -1.744 2.077 1.00 0.00 N ATOM 81 CA CYS A 7 -6.481 -1.529 0.608 1.00 0.00 C ATOM 82 C CYS A 7 -7.017 -2.807 -0.051 1.00 0.00 C ATOM 83 O CYS A 7 -6.665 -3.908 0.332 1.00 0.00 O ATOM 84 CB CYS A 7 -5.080 -1.201 0.089 1.00 0.00 C ATOM 85 SG CYS A 7 -5.131 -0.964 -1.706 1.00 0.00 S ATOM 0 H CYS A 7 -5.886 -2.638 2.332 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.194 -0.735 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.704 -0.300 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.391 -2.008 0.339 1.00 0.00 H new ATOM 90 N ASP A 8 -7.866 -2.666 -1.039 1.00 0.00 N ATOM 91 CA ASP A 8 -8.431 -3.867 -1.728 1.00 0.00 C ATOM 92 C ASP A 8 -8.189 -3.781 -3.240 1.00 0.00 C ATOM 93 O ASP A 8 -7.433 -4.553 -3.795 1.00 0.00 O ATOM 94 CB ASP A 8 -9.931 -3.840 -1.412 1.00 0.00 C ATOM 95 CG ASP A 8 -10.599 -5.097 -1.978 1.00 0.00 C ATOM 96 OD1 ASP A 8 -10.465 -6.143 -1.364 1.00 0.00 O ATOM 97 OD2 ASP A 8 -11.232 -4.991 -3.016 1.00 0.00 O ATOM 0 H ASP A 8 -8.193 -1.769 -1.399 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.964 -4.792 -1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.085 -3.788 -0.334 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.387 -2.949 -1.842 1.00 0.00 H new ATOM 102 N TYR A 9 -8.827 -2.853 -3.911 1.00 0.00 N ATOM 103 CA TYR A 9 -8.634 -2.724 -5.388 1.00 0.00 C ATOM 104 C TYR A 9 -8.832 -1.268 -5.826 1.00 0.00 C ATOM 105 O TYR A 9 -7.944 -0.659 -6.390 1.00 0.00 O ATOM 106 CB TYR A 9 -9.703 -3.628 -6.011 1.00 0.00 C ATOM 107 CG TYR A 9 -9.095 -4.423 -7.143 1.00 0.00 C ATOM 108 CD1 TYR A 9 -8.276 -5.525 -6.864 1.00 0.00 C ATOM 109 CD2 TYR A 9 -9.349 -4.057 -8.470 1.00 0.00 C ATOM 110 CE1 TYR A 9 -7.712 -6.260 -7.912 1.00 0.00 C ATOM 111 CE2 TYR A 9 -8.784 -4.793 -9.519 1.00 0.00 C ATOM 112 CZ TYR A 9 -7.966 -5.895 -9.240 1.00 0.00 C ATOM 113 OH TYR A 9 -7.410 -6.620 -10.274 1.00 0.00 O ATOM 0 H TYR A 9 -9.473 -2.180 -3.499 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.629 -3.011 -5.699 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -10.109 -4.302 -5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -10.533 -3.026 -6.380 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -8.080 -5.807 -5.840 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -9.980 -3.207 -8.685 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.080 -7.109 -7.697 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -8.979 -4.511 -10.543 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.688 -6.234 -11.131 1.00 0.00 H new ATOM 123 N ASN A 10 -9.988 -0.707 -5.564 1.00 0.00 N ATOM 124 CA ASN A 10 -10.240 0.712 -5.959 1.00 0.00 C ATOM 125 C ASN A 10 -10.180 1.623 -4.723 1.00 0.00 C ATOM 126 O ASN A 10 -10.990 2.516 -4.556 1.00 0.00 O ATOM 127 CB ASN A 10 -11.645 0.711 -6.573 1.00 0.00 C ATOM 128 CG ASN A 10 -11.699 1.716 -7.727 1.00 0.00 C ATOM 129 OD1 ASN A 10 -11.377 1.383 -8.851 1.00 0.00 O ATOM 130 ND2 ASN A 10 -12.094 2.939 -7.497 1.00 0.00 N ATOM 0 H ASN A 10 -10.766 -1.171 -5.094 1.00 0.00 H new ATOM 0 HA ASN A 10 -9.496 1.087 -6.661 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -11.895 -0.287 -6.934 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -12.385 0.971 -5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -12.132 3.615 -8.260 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -12.364 3.219 -6.554 1.00 0.00 H new ATOM 137 N ASN A 11 -9.219 1.403 -3.857 1.00 0.00 N ATOM 138 CA ASN A 11 -9.097 2.252 -2.631 1.00 0.00 C ATOM 139 C ASN A 11 -8.219 3.475 -2.921 1.00 0.00 C ATOM 140 O ASN A 11 -8.591 4.596 -2.627 1.00 0.00 O ATOM 141 CB ASN A 11 -8.439 1.350 -1.580 1.00 0.00 C ATOM 142 CG ASN A 11 -9.486 0.401 -0.988 1.00 0.00 C ATOM 143 OD1 ASN A 11 -9.940 -0.512 -1.650 1.00 0.00 O ATOM 144 ND2 ASN A 11 -9.888 0.575 0.242 1.00 0.00 N ATOM 0 H ASN A 11 -8.514 0.671 -3.947 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.062 2.628 -2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.630 0.777 -2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.997 1.958 -0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.582 -0.054 0.646 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.508 1.340 0.799 1.00 0.00 H new ATOM 151 N GLY A 12 -7.058 3.268 -3.498 1.00 0.00 N ATOM 152 CA GLY A 12 -6.155 4.415 -3.810 1.00 0.00 C ATOM 153 C GLY A 12 -5.312 4.753 -2.578 1.00 0.00 C ATOM 154 O GLY A 12 -5.802 5.317 -1.618 1.00 0.00 O ATOM 0 H GLY A 12 -6.699 2.351 -3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.507 4.163 -4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.743 5.282 -4.111 1.00 0.00 H new ATOM 158 N CYS A 13 -4.046 4.414 -2.602 1.00 0.00 N ATOM 159 CA CYS A 13 -3.161 4.716 -1.433 1.00 0.00 C ATOM 160 C CYS A 13 -2.647 6.163 -1.514 1.00 0.00 C ATOM 161 O CYS A 13 -3.126 6.956 -2.304 1.00 0.00 O ATOM 162 CB CYS A 13 -2.001 3.719 -1.539 1.00 0.00 C ATOM 163 SG CYS A 13 -2.637 2.026 -1.425 1.00 0.00 S ATOM 0 H CYS A 13 -3.587 3.941 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.687 4.622 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.475 3.857 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.279 3.901 -0.743 1.00 0.00 H new ATOM 168 N CYS A 14 -1.681 6.513 -0.700 1.00 0.00 N ATOM 169 CA CYS A 14 -1.139 7.910 -0.726 1.00 0.00 C ATOM 170 C CYS A 14 -0.137 8.083 -1.877 1.00 0.00 C ATOM 171 O CYS A 14 0.136 7.159 -2.620 1.00 0.00 O ATOM 172 CB CYS A 14 -0.437 8.089 0.623 1.00 0.00 C ATOM 173 SG CYS A 14 -1.674 8.284 1.929 1.00 0.00 S ATOM 0 H CYS A 14 -1.244 5.893 -0.018 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.926 8.648 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.195 7.226 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.215 8.962 0.592 1.00 0.00 H new ATOM 178 N SER A 15 0.414 9.266 -2.023 1.00 0.00 N ATOM 179 CA SER A 15 1.405 9.508 -3.119 1.00 0.00 C ATOM 180 C SER A 15 2.695 8.727 -2.837 1.00 0.00 C ATOM 181 O SER A 15 3.317 8.889 -1.803 1.00 0.00 O ATOM 182 CB SER A 15 1.668 11.018 -3.108 1.00 0.00 C ATOM 183 OG SER A 15 2.014 11.434 -1.791 1.00 0.00 O ATOM 0 H SER A 15 0.220 10.073 -1.430 1.00 0.00 H new ATOM 0 HA SER A 15 1.036 9.177 -4.090 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.474 11.262 -3.800 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.782 11.554 -3.448 1.00 0.00 H new ATOM 0 HG SER A 15 2.605 10.768 -1.382 1.00 0.00 H new ATOM 189 N GLY A 16 3.089 7.871 -3.746 1.00 0.00 N ATOM 190 CA GLY A 16 4.329 7.062 -3.539 1.00 0.00 C ATOM 191 C GLY A 16 4.007 5.798 -2.722 1.00 0.00 C ATOM 192 O GLY A 16 4.898 5.138 -2.223 1.00 0.00 O ATOM 0 H GLY A 16 2.603 7.697 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.755 6.783 -4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.079 7.659 -3.020 1.00 0.00 H new ATOM 196 N TYR A 17 2.744 5.456 -2.585 1.00 0.00 N ATOM 197 CA TYR A 17 2.368 4.235 -1.807 1.00 0.00 C ATOM 198 C TYR A 17 1.751 3.183 -2.738 1.00 0.00 C ATOM 199 O TYR A 17 1.229 3.504 -3.790 1.00 0.00 O ATOM 200 CB TYR A 17 1.332 4.718 -0.787 1.00 0.00 C ATOM 201 CG TYR A 17 2.015 5.026 0.524 1.00 0.00 C ATOM 202 CD1 TYR A 17 2.768 6.198 0.664 1.00 0.00 C ATOM 203 CD2 TYR A 17 1.896 4.138 1.598 1.00 0.00 C ATOM 204 CE1 TYR A 17 3.401 6.482 1.879 1.00 0.00 C ATOM 205 CE2 TYR A 17 2.529 4.421 2.813 1.00 0.00 C ATOM 206 CZ TYR A 17 3.281 5.592 2.955 1.00 0.00 C ATOM 207 OH TYR A 17 3.908 5.871 4.153 1.00 0.00 O ATOM 0 H TYR A 17 1.959 5.973 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 17 3.229 3.771 -1.327 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.825 5.607 -1.162 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.568 3.954 -0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.860 6.883 -0.166 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.315 3.234 1.489 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.982 7.386 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.437 3.735 3.642 1.00 0.00 H new ATOM 0 HH TYR A 17 4.649 5.245 4.288 1.00 0.00 H new ATOM 217 N VAL A 18 1.804 1.931 -2.356 1.00 0.00 N ATOM 218 CA VAL A 18 1.218 0.852 -3.215 1.00 0.00 C ATOM 219 C VAL A 18 0.270 -0.032 -2.399 1.00 0.00 C ATOM 220 O VAL A 18 0.287 -0.032 -1.182 1.00 0.00 O ATOM 221 CB VAL A 18 2.414 0.042 -3.751 1.00 0.00 C ATOM 222 CG1 VAL A 18 3.437 -0.212 -2.636 1.00 0.00 C ATOM 223 CG2 VAL A 18 1.938 -1.305 -4.311 1.00 0.00 C ATOM 0 H VAL A 18 2.228 1.608 -1.486 1.00 0.00 H new ATOM 0 HA VAL A 18 0.627 1.265 -4.032 1.00 0.00 H new ATOM 0 HB VAL A 18 2.884 0.622 -4.546 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.274 -0.785 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.800 0.741 -2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.964 -0.772 -1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.794 -1.866 -4.686 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.448 -1.875 -3.521 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.233 -1.132 -5.124 1.00 0.00 H new ATOM 233 N CYS A 19 -0.552 -0.786 -3.077 1.00 0.00 N ATOM 234 CA CYS A 19 -1.518 -1.687 -2.375 1.00 0.00 C ATOM 235 C CYS A 19 -0.879 -3.059 -2.132 1.00 0.00 C ATOM 236 O CYS A 19 -0.651 -3.819 -3.056 1.00 0.00 O ATOM 237 CB CYS A 19 -2.715 -1.809 -3.324 1.00 0.00 C ATOM 238 SG CYS A 19 -4.115 -2.547 -2.444 1.00 0.00 S ATOM 0 H CYS A 19 -0.598 -0.818 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.813 -1.297 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.990 -0.826 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.449 -2.423 -4.184 1.00 0.00 H new ATOM 243 N SER A 20 -0.583 -3.378 -0.896 1.00 0.00 N ATOM 244 CA SER A 20 0.047 -4.699 -0.590 1.00 0.00 C ATOM 245 C SER A 20 -1.023 -5.758 -0.308 1.00 0.00 C ATOM 246 O SER A 20 -1.812 -5.625 0.608 1.00 0.00 O ATOM 247 CB SER A 20 0.906 -4.461 0.651 1.00 0.00 C ATOM 248 OG SER A 20 2.232 -4.144 0.246 1.00 0.00 O ATOM 0 H SER A 20 -0.750 -2.781 -0.086 1.00 0.00 H new ATOM 0 HA SER A 20 0.638 -5.067 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.490 -3.648 1.246 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.908 -5.349 1.283 1.00 0.00 H new ATOM 0 HG SER A 20 2.867 -4.705 0.738 1.00 0.00 H new ATOM 254 N ARG A 21 -1.045 -6.813 -1.085 1.00 0.00 N ATOM 255 CA ARG A 21 -2.048 -7.897 -0.866 1.00 0.00 C ATOM 256 C ARG A 21 -1.632 -8.771 0.325 1.00 0.00 C ATOM 257 O ARG A 21 -2.466 -9.310 1.028 1.00 0.00 O ATOM 258 CB ARG A 21 -2.035 -8.712 -2.162 1.00 0.00 C ATOM 259 CG ARG A 21 -3.461 -8.851 -2.688 1.00 0.00 C ATOM 260 CD ARG A 21 -3.568 -8.216 -4.079 1.00 0.00 C ATOM 261 NE ARG A 21 -4.307 -6.937 -3.867 1.00 0.00 N ATOM 262 CZ ARG A 21 -5.591 -6.953 -3.614 1.00 0.00 C ATOM 263 NH1 ARG A 21 -6.021 -6.690 -2.407 1.00 0.00 N ATOM 264 NH2 ARG A 21 -6.442 -7.233 -4.567 1.00 0.00 N ATOM 0 H ARG A 21 -0.407 -6.969 -1.865 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.040 -7.505 -0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.407 -8.222 -2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.605 -9.697 -1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.739 -9.904 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.159 -8.369 -2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.582 -8.035 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.100 -8.869 -4.771 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.810 -6.048 -3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.356 -6.473 -1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.021 -6.702 -2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.105 -7.439 -5.507 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.443 -7.245 -4.370 1.00 0.00 H new ATOM 278 N THR A 22 -0.346 -8.910 0.556 1.00 0.00 N ATOM 279 CA THR A 22 0.137 -9.743 1.703 1.00 0.00 C ATOM 280 C THR A 22 -0.372 -9.165 3.030 1.00 0.00 C ATOM 281 O THR A 22 -0.898 -9.880 3.861 1.00 0.00 O ATOM 282 CB THR A 22 1.670 -9.674 1.634 1.00 0.00 C ATOM 283 OG1 THR A 22 2.103 -9.962 0.309 1.00 0.00 O ATOM 284 CG2 THR A 22 2.278 -10.693 2.599 1.00 0.00 C ATOM 0 H THR A 22 0.391 -8.480 -0.003 1.00 0.00 H new ATOM 0 HA THR A 22 -0.224 -10.770 1.646 1.00 0.00 H new ATOM 0 HB THR A 22 1.995 -8.672 1.914 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.081 -9.916 0.267 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.365 -10.640 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.953 -10.471 3.615 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.950 -11.695 2.324 1.00 0.00 H new ATOM 292 N TRP A 23 -0.225 -7.877 3.230 1.00 0.00 N ATOM 293 CA TRP A 23 -0.707 -7.253 4.504 1.00 0.00 C ATOM 294 C TRP A 23 -2.064 -6.557 4.294 1.00 0.00 C ATOM 295 O TRP A 23 -2.643 -6.030 5.226 1.00 0.00 O ATOM 296 CB TRP A 23 0.350 -6.216 4.903 1.00 0.00 C ATOM 297 CG TRP A 23 1.737 -6.739 4.682 1.00 0.00 C ATOM 298 CD1 TRP A 23 2.728 -6.053 4.065 1.00 0.00 C ATOM 299 CD2 TRP A 23 2.307 -8.024 5.071 1.00 0.00 C ATOM 300 NE1 TRP A 23 3.867 -6.840 4.042 1.00 0.00 N ATOM 301 CE2 TRP A 23 3.657 -8.063 4.650 1.00 0.00 C ATOM 302 CE3 TRP A 23 1.787 -9.149 5.738 1.00 0.00 C ATOM 303 CZ2 TRP A 23 4.464 -9.178 4.884 1.00 0.00 C ATOM 304 CZ3 TRP A 23 2.597 -10.272 5.975 1.00 0.00 C ATOM 305 CH2 TRP A 23 3.932 -10.287 5.549 1.00 0.00 C ATOM 0 H TRP A 23 0.207 -7.232 2.568 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.845 -8.010 5.276 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.206 -5.305 4.322 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.223 -5.949 5.952 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.644 -5.056 3.658 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.753 -6.552 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.759 -9.149 6.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.492 -9.184 4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.188 -11.129 6.489 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.549 -11.154 5.734 1.00 0.00 H new ATOM 316 N LYS A 24 -2.573 -6.553 3.079 1.00 0.00 N ATOM 317 CA LYS A 24 -3.891 -5.902 2.785 1.00 0.00 C ATOM 318 C LYS A 24 -3.920 -4.429 3.236 1.00 0.00 C ATOM 319 O LYS A 24 -4.947 -3.928 3.655 1.00 0.00 O ATOM 320 CB LYS A 24 -4.925 -6.732 3.549 1.00 0.00 C ATOM 321 CG LYS A 24 -4.952 -8.152 2.980 1.00 0.00 C ATOM 322 CD LYS A 24 -5.845 -9.035 3.850 1.00 0.00 C ATOM 323 CE LYS A 24 -5.023 -9.624 5.003 1.00 0.00 C ATOM 324 NZ LYS A 24 -4.416 -10.872 4.454 1.00 0.00 N ATOM 0 H LYS A 24 -2.122 -6.980 2.270 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.091 -5.880 1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.676 -6.757 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.911 -6.275 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.325 -8.137 1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.942 -8.560 2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.677 -8.451 4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.275 -9.837 3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.255 -8.926 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.653 -9.839 5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.839 -11.329 5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.170 -11.521 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.815 -10.636 3.638 1.00 0.00 H new ATOM 338 N TRP A 25 -2.815 -3.724 3.131 1.00 0.00 N ATOM 339 CA TRP A 25 -2.805 -2.280 3.531 1.00 0.00 C ATOM 340 C TRP A 25 -1.875 -1.485 2.598 1.00 0.00 C ATOM 341 O TRP A 25 -0.992 -2.039 1.970 1.00 0.00 O ATOM 342 CB TRP A 25 -2.364 -2.254 5.021 1.00 0.00 C ATOM 343 CG TRP A 25 -0.904 -1.923 5.200 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.281 -0.821 4.725 1.00 0.00 C ATOM 345 CD2 TRP A 25 0.110 -2.664 5.942 1.00 0.00 C ATOM 346 NE1 TRP A 25 1.050 -0.862 5.089 1.00 0.00 N ATOM 347 CE2 TRP A 25 1.339 -1.973 5.845 1.00 0.00 C ATOM 348 CE3 TRP A 25 0.086 -3.863 6.670 1.00 0.00 C ATOM 349 CZ2 TRP A 25 2.502 -2.450 6.447 1.00 0.00 C ATOM 350 CZ3 TRP A 25 1.256 -4.347 7.281 1.00 0.00 C ATOM 351 CH2 TRP A 25 2.461 -3.642 7.169 1.00 0.00 C ATOM 0 H TRP A 25 -1.925 -4.085 2.787 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.781 -1.804 3.436 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -2.965 -1.521 5.559 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -2.568 -3.226 5.471 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -0.750 -0.034 4.152 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.736 -0.154 4.828 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.836 -4.417 6.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.427 -1.901 6.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.225 -5.270 7.841 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.356 -4.021 7.641 1.00 0.00 H new ATOM 362 N CYS A 26 -2.079 -0.191 2.494 1.00 0.00 N ATOM 363 CA CYS A 26 -1.221 0.644 1.593 1.00 0.00 C ATOM 364 C CYS A 26 0.188 0.805 2.175 1.00 0.00 C ATOM 365 O CYS A 26 0.405 1.563 3.104 1.00 0.00 O ATOM 366 CB CYS A 26 -1.912 2.004 1.515 1.00 0.00 C ATOM 367 SG CYS A 26 -3.373 1.890 0.452 1.00 0.00 S ATOM 0 H CYS A 26 -2.804 0.322 2.995 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.109 0.182 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.202 2.333 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.222 2.751 1.122 1.00 0.00 H new ATOM 372 N VAL A 27 1.144 0.108 1.625 1.00 0.00 N ATOM 373 CA VAL A 27 2.550 0.220 2.128 1.00 0.00 C ATOM 374 C VAL A 27 3.315 1.244 1.282 1.00 0.00 C ATOM 375 O VAL A 27 2.895 1.602 0.198 1.00 0.00 O ATOM 376 CB VAL A 27 3.170 -1.178 1.974 1.00 0.00 C ATOM 377 CG1 VAL A 27 4.504 -1.233 2.723 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.233 -2.243 2.557 1.00 0.00 C ATOM 0 H VAL A 27 1.015 -0.538 0.846 1.00 0.00 H new ATOM 0 HA VAL A 27 2.588 0.552 3.165 1.00 0.00 H new ATOM 0 HB VAL A 27 3.326 -1.374 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.942 -2.225 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.184 -0.488 2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.337 -1.026 3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.685 -3.228 2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.068 -2.042 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.280 -2.217 2.029 1.00 0.00 H new ATOM 388 N LEU A 28 4.434 1.715 1.767 1.00 0.00 N ATOM 389 CA LEU A 28 5.226 2.717 0.990 1.00 0.00 C ATOM 390 C LEU A 28 6.015 2.019 -0.124 1.00 0.00 C ATOM 391 O LEU A 28 6.703 1.042 0.110 1.00 0.00 O ATOM 392 CB LEU A 28 6.175 3.359 2.008 1.00 0.00 C ATOM 393 CG LEU A 28 6.983 4.471 1.331 1.00 0.00 C ATOM 394 CD1 LEU A 28 7.006 5.709 2.230 1.00 0.00 C ATOM 395 CD2 LEU A 28 8.417 3.987 1.094 1.00 0.00 C ATOM 0 H LEU A 28 4.834 1.450 2.667 1.00 0.00 H new ATOM 0 HA LEU A 28 4.591 3.460 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.606 3.767 2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.848 2.606 2.418 1.00 0.00 H new ATOM 0 HG LEU A 28 6.521 4.725 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.581 6.499 1.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.986 6.055 2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.467 5.457 3.185 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.993 4.777 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.878 3.733 2.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.402 3.106 0.452 1.00 0.00 H new ATOM 407 N ALA A 29 5.917 2.516 -1.332 1.00 0.00 N ATOM 408 CA ALA A 29 6.659 1.888 -2.468 1.00 0.00 C ATOM 409 C ALA A 29 8.136 2.299 -2.425 1.00 0.00 C ATOM 410 O ALA A 29 8.485 3.427 -2.720 1.00 0.00 O ATOM 411 CB ALA A 29 5.986 2.426 -3.734 1.00 0.00 C ATOM 0 H ALA A 29 5.355 3.330 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 29 6.630 0.799 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.477 2.008 -4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.934 2.140 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.067 3.513 -3.755 1.00 0.00 H new ATOM 417 N GLY A 30 9.002 1.389 -2.054 1.00 0.00 N ATOM 418 CA GLY A 30 10.458 1.715 -1.985 1.00 0.00 C ATOM 419 C GLY A 30 11.042 1.774 -3.404 1.00 0.00 C ATOM 420 O GLY A 30 10.817 0.882 -4.199 1.00 0.00 O ATOM 0 H GLY A 30 8.762 0.432 -1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.603 2.671 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.982 0.962 -1.397 1.00 0.00 H new