USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.045 K(o=-0.045,f=-0.86) USER MOD Single : A 8 SER OG : rot -112:sc= 0.755 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.231 K(o=-0.23,f=-1.8) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0344 USER MOD Single : A 20 SER OG : rot -32:sc= -0.0428! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00981 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.864 -0.123 0.755 1.00 0.00 N ATOM 2 CA ALA A 1 14.229 -0.816 1.911 1.00 0.00 C ATOM 3 C ALA A 1 12.750 -1.081 1.619 1.00 0.00 C ATOM 4 O ALA A 1 11.890 -0.292 1.955 1.00 0.00 O ATOM 5 CB ALA A 1 14.378 0.150 3.084 1.00 0.00 C ATOM 0 H1 ALA A 1 15.868 0.052 0.964 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.786 -0.720 -0.093 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.382 0.783 0.586 1.00 0.00 H new ATOM 0 HA ALA A 1 14.691 -1.781 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.933 -0.290 3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.435 0.344 3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.872 1.087 2.850 1.00 0.00 H new ATOM 13 N CYS A 2 12.448 -2.189 0.996 1.00 0.00 N ATOM 14 CA CYS A 2 11.024 -2.502 0.684 1.00 0.00 C ATOM 15 C CYS A 2 10.338 -3.122 1.909 1.00 0.00 C ATOM 16 O CYS A 2 9.237 -3.628 1.824 1.00 0.00 O ATOM 17 CB CYS A 2 11.091 -3.494 -0.488 1.00 0.00 C ATOM 18 SG CYS A 2 11.369 -5.182 0.117 1.00 0.00 S ATOM 0 H CYS A 2 13.124 -2.889 0.691 1.00 0.00 H new ATOM 0 HA CYS A 2 10.442 -1.617 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.163 -3.455 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.894 -3.209 -1.167 1.00 0.00 H new ATOM 23 N ASN A 3 10.990 -3.088 3.040 1.00 0.00 N ATOM 24 CA ASN A 3 10.390 -3.678 4.276 1.00 0.00 C ATOM 25 C ASN A 3 8.890 -3.382 4.345 1.00 0.00 C ATOM 26 O ASN A 3 8.428 -2.348 3.906 1.00 0.00 O ATOM 27 CB ASN A 3 11.122 -2.994 5.429 1.00 0.00 C ATOM 28 CG ASN A 3 11.634 -4.053 6.408 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.003 -5.073 6.600 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.758 -3.853 7.036 1.00 0.00 N ATOM 0 H ASN A 3 11.915 -2.676 3.163 1.00 0.00 H new ATOM 0 HA ASN A 3 10.494 -4.763 4.304 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.955 -2.404 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.452 -2.304 5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.109 -4.553 7.689 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.287 -2.996 6.874 1.00 0.00 H new ATOM 37 N ASP A 4 8.127 -4.285 4.898 1.00 0.00 N ATOM 38 CA ASP A 4 6.656 -4.061 5.000 1.00 0.00 C ATOM 39 C ASP A 4 6.373 -2.809 5.834 1.00 0.00 C ATOM 40 O ASP A 4 5.352 -2.167 5.680 1.00 0.00 O ATOM 41 CB ASP A 4 6.115 -5.306 5.702 1.00 0.00 C ATOM 42 CG ASP A 4 4.749 -5.670 5.118 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.771 -5.069 5.532 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.705 -6.543 4.267 1.00 0.00 O ATOM 0 H ASP A 4 8.459 -5.169 5.284 1.00 0.00 H new ATOM 0 HA ASP A 4 6.190 -3.908 4.026 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.809 -6.137 5.577 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.027 -5.123 6.773 1.00 0.00 H new ATOM 49 N ARG A 5 7.270 -2.455 6.714 1.00 0.00 N ATOM 50 CA ARG A 5 7.050 -1.244 7.555 1.00 0.00 C ATOM 51 C ARG A 5 7.254 0.022 6.718 1.00 0.00 C ATOM 52 O ARG A 5 6.449 0.931 6.746 1.00 0.00 O ATOM 53 CB ARG A 5 8.102 -1.334 8.662 1.00 0.00 C ATOM 54 CG ARG A 5 7.686 -0.440 9.831 1.00 0.00 C ATOM 55 CD ARG A 5 7.748 -1.240 11.134 1.00 0.00 C ATOM 56 NE ARG A 5 7.520 -0.236 12.211 1.00 0.00 N ATOM 57 CZ ARG A 5 7.533 -0.602 13.465 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.741 -1.852 13.782 1.00 0.00 N ATOM 59 NH2 ARG A 5 7.335 0.283 14.403 1.00 0.00 N ATOM 0 H ARG A 5 8.144 -2.951 6.887 1.00 0.00 H new ATOM 0 HA ARG A 5 6.039 -1.198 7.959 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.205 -2.366 8.998 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.075 -1.024 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.345 0.426 9.892 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.676 -0.062 9.672 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.988 -2.021 11.155 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.714 -1.732 11.250 1.00 0.00 H new ATOM 0 HE ARG A 5 7.353 0.741 11.968 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.894 -2.545 13.050 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.751 -2.135 14.762 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.170 1.259 14.157 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.345 -0.001 15.383 1.00 0.00 H new ATOM 73 N ASP A 6 8.323 0.088 5.972 1.00 0.00 N ATOM 74 CA ASP A 6 8.574 1.294 5.133 1.00 0.00 C ATOM 75 C ASP A 6 7.689 1.259 3.883 1.00 0.00 C ATOM 76 O ASP A 6 7.267 2.282 3.380 1.00 0.00 O ATOM 77 CB ASP A 6 10.050 1.211 4.747 1.00 0.00 C ATOM 78 CG ASP A 6 10.870 2.120 5.662 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.587 3.307 5.696 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.769 1.615 6.315 1.00 0.00 O ATOM 0 H ASP A 6 9.033 -0.641 5.907 1.00 0.00 H new ATOM 0 HA ASP A 6 8.344 2.220 5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.401 0.182 4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.182 1.510 3.707 1.00 0.00 H new ATOM 85 N CYS A 7 7.406 0.089 3.378 1.00 0.00 N ATOM 86 CA CYS A 7 6.548 -0.011 2.163 1.00 0.00 C ATOM 87 C CYS A 7 5.129 0.466 2.482 1.00 0.00 C ATOM 88 O CYS A 7 4.596 1.340 1.830 1.00 0.00 O ATOM 89 CB CYS A 7 6.551 -1.496 1.797 1.00 0.00 C ATOM 90 SG CYS A 7 5.697 -1.737 0.219 1.00 0.00 S ATOM 0 H CYS A 7 7.732 -0.801 3.754 1.00 0.00 H new ATOM 0 HA CYS A 7 6.913 0.608 1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.576 -1.861 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.060 -2.074 2.579 1.00 0.00 H new ATOM 95 N SER A 8 4.514 -0.099 3.487 1.00 0.00 N ATOM 96 CA SER A 8 3.133 0.330 3.847 1.00 0.00 C ATOM 97 C SER A 8 3.135 1.807 4.245 1.00 0.00 C ATOM 98 O SER A 8 2.323 2.586 3.785 1.00 0.00 O ATOM 99 CB SER A 8 2.746 -0.547 5.036 1.00 0.00 C ATOM 100 OG SER A 8 3.760 -0.464 6.030 1.00 0.00 O ATOM 0 H SER A 8 4.907 -0.836 4.072 1.00 0.00 H new ATOM 0 HA SER A 8 2.432 0.223 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.790 -0.222 5.447 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.619 -1.581 4.714 1.00 0.00 H new ATOM 0 HG SER A 8 4.218 -1.328 6.103 1.00 0.00 H new ATOM 106 N LEU A 9 4.048 2.201 5.092 1.00 0.00 N ATOM 107 CA LEU A 9 4.104 3.630 5.511 1.00 0.00 C ATOM 108 C LEU A 9 4.119 4.530 4.275 1.00 0.00 C ATOM 109 O LEU A 9 3.366 5.479 4.174 1.00 0.00 O ATOM 110 CB LEU A 9 5.414 3.765 6.291 1.00 0.00 C ATOM 111 CG LEU A 9 5.111 3.856 7.786 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.423 3.909 8.569 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.302 5.126 8.064 1.00 0.00 C ATOM 0 H LEU A 9 4.755 1.597 5.510 1.00 0.00 H new ATOM 0 HA LEU A 9 3.244 3.923 6.113 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.058 2.909 6.091 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.954 4.653 5.964 1.00 0.00 H new ATOM 0 HG LEU A 9 4.537 2.982 8.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.208 3.974 9.636 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.002 3.007 8.370 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.996 4.784 8.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.085 5.193 9.130 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.877 5.999 7.755 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.367 5.092 7.505 1.00 0.00 H new ATOM 125 N ASP A 10 4.966 4.232 3.328 1.00 0.00 N ATOM 126 CA ASP A 10 5.025 5.063 2.092 1.00 0.00 C ATOM 127 C ASP A 10 3.732 4.889 1.295 1.00 0.00 C ATOM 128 O ASP A 10 3.294 5.781 0.595 1.00 0.00 O ATOM 129 CB ASP A 10 6.217 4.517 1.306 1.00 0.00 C ATOM 130 CG ASP A 10 6.930 5.670 0.595 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.534 5.992 -0.513 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.861 6.210 1.170 1.00 0.00 O ATOM 0 H ASP A 10 5.619 3.449 3.357 1.00 0.00 H new ATOM 0 HA ASP A 10 5.134 6.126 2.305 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.907 4.008 1.978 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.879 3.780 0.578 1.00 0.00 H new ATOM 137 N CYS A 11 3.115 3.744 1.402 1.00 0.00 N ATOM 138 CA CYS A 11 1.845 3.505 0.658 1.00 0.00 C ATOM 139 C CYS A 11 0.731 4.382 1.234 1.00 0.00 C ATOM 140 O CYS A 11 0.004 5.034 0.511 1.00 0.00 O ATOM 141 CB CYS A 11 1.537 2.024 0.878 1.00 0.00 C ATOM 142 SG CYS A 11 2.655 1.017 -0.129 1.00 0.00 S ATOM 0 H CYS A 11 3.436 2.962 1.973 1.00 0.00 H new ATOM 0 HA CYS A 11 1.926 3.750 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.652 1.771 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.501 1.814 0.611 1.00 0.00 H new ATOM 147 N ILE A 12 0.594 4.406 2.532 1.00 0.00 N ATOM 148 CA ILE A 12 -0.468 5.246 3.154 1.00 0.00 C ATOM 149 C ILE A 12 -0.163 6.727 2.925 1.00 0.00 C ATOM 150 O ILE A 12 -1.048 7.560 2.903 1.00 0.00 O ATOM 151 CB ILE A 12 -0.416 4.911 4.644 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.893 3.474 4.863 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.323 5.871 5.418 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.640 3.067 6.316 1.00 0.00 C ATOM 0 H ILE A 12 1.172 3.880 3.188 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.453 5.053 2.729 1.00 0.00 H new ATOM 0 HB ILE A 12 0.609 5.013 5.000 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.955 3.393 4.631 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.367 2.798 4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.285 5.631 6.480 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.983 6.895 5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.348 5.771 5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.980 2.043 6.472 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.426 3.132 6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.186 3.736 6.981 1.00 0.00 H new ATOM 166 N MET A 13 1.088 7.061 2.753 1.00 0.00 N ATOM 167 CA MET A 13 1.456 8.487 2.525 1.00 0.00 C ATOM 168 C MET A 13 1.047 8.920 1.115 1.00 0.00 C ATOM 169 O MET A 13 0.516 9.995 0.915 1.00 0.00 O ATOM 170 CB MET A 13 2.978 8.528 2.676 1.00 0.00 C ATOM 171 CG MET A 13 3.342 9.228 3.988 1.00 0.00 C ATOM 172 SD MET A 13 3.793 10.948 3.649 1.00 0.00 S ATOM 173 CE MET A 13 4.139 11.431 5.359 1.00 0.00 C ATOM 0 H MET A 13 1.871 6.407 2.761 1.00 0.00 H new ATOM 0 HA MET A 13 0.956 9.160 3.221 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.382 7.516 2.667 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.424 9.057 1.833 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.499 9.191 4.678 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.172 8.711 4.470 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.442 12.478 5.387 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.242 11.296 5.964 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.942 10.810 5.757 1.00 0.00 H new ATOM 183 N LYS A 14 1.288 8.091 0.137 1.00 0.00 N ATOM 184 CA LYS A 14 0.914 8.453 -1.259 1.00 0.00 C ATOM 185 C LYS A 14 -0.590 8.731 -1.351 1.00 0.00 C ATOM 186 O LYS A 14 -1.036 9.528 -2.154 1.00 0.00 O ATOM 187 CB LYS A 14 1.289 7.232 -2.097 1.00 0.00 C ATOM 188 CG LYS A 14 2.813 7.128 -2.189 1.00 0.00 C ATOM 189 CD LYS A 14 3.197 5.802 -2.851 1.00 0.00 C ATOM 190 CE LYS A 14 4.662 5.857 -3.291 1.00 0.00 C ATOM 191 NZ LYS A 14 4.631 6.428 -4.665 1.00 0.00 N ATOM 0 H LYS A 14 1.728 7.177 0.245 1.00 0.00 H new ATOM 0 HA LYS A 14 1.422 9.354 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.878 6.328 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.858 7.316 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.211 7.963 -2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.253 7.190 -1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.046 4.978 -2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.555 5.613 -3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.253 6.479 -2.619 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.113 4.865 -3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.601 6.497 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.067 5.811 -5.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.203 7.375 -4.638 1.00 0.00 H new ATOM 205 N GLY A 15 -1.375 8.083 -0.533 1.00 0.00 N ATOM 206 CA GLY A 15 -2.841 8.313 -0.574 1.00 0.00 C ATOM 207 C GLY A 15 -3.567 6.984 -0.790 1.00 0.00 C ATOM 208 O GLY A 15 -4.759 6.948 -1.020 1.00 0.00 O ATOM 0 H GLY A 15 -1.061 7.405 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.173 8.772 0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.087 9.007 -1.377 1.00 0.00 H new ATOM 212 N TYR A 16 -2.860 5.890 -0.717 1.00 0.00 N ATOM 213 CA TYR A 16 -3.512 4.566 -0.920 1.00 0.00 C ATOM 214 C TYR A 16 -4.039 4.027 0.413 1.00 0.00 C ATOM 215 O TYR A 16 -4.456 4.777 1.273 1.00 0.00 O ATOM 216 CB TYR A 16 -2.403 3.670 -1.468 1.00 0.00 C ATOM 217 CG TYR A 16 -1.890 4.248 -2.765 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.786 4.806 -3.685 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.519 4.225 -3.050 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.313 5.342 -4.888 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.046 4.761 -4.254 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.942 5.319 -5.173 1.00 0.00 C ATOM 223 OH TYR A 16 -0.475 5.848 -6.359 1.00 0.00 O ATOM 0 H TYR A 16 -1.859 5.856 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.366 4.618 -1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.591 3.593 -0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.782 2.661 -1.631 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.843 4.823 -3.466 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.173 3.794 -2.342 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.005 5.773 -5.596 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.011 4.744 -4.474 1.00 0.00 H new ATOM 0 HH TYR A 16 0.500 5.753 -6.398 1.00 0.00 H new ATOM 233 N ASN A 17 -4.028 2.735 0.593 1.00 0.00 N ATOM 234 CA ASN A 17 -4.531 2.158 1.871 1.00 0.00 C ATOM 235 C ASN A 17 -3.480 1.232 2.487 1.00 0.00 C ATOM 236 O ASN A 17 -3.364 1.122 3.691 1.00 0.00 O ATOM 237 CB ASN A 17 -5.780 1.367 1.484 1.00 0.00 C ATOM 238 CG ASN A 17 -6.299 0.602 2.703 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.043 0.985 3.828 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.023 -0.469 2.528 1.00 0.00 N ATOM 0 H ASN A 17 -3.693 2.055 -0.089 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.748 2.927 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.550 2.042 1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.547 0.672 0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.374 -0.985 3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.238 -0.791 1.584 1.00 0.00 H new ATOM 247 N THR A 18 -2.713 0.563 1.669 1.00 0.00 N ATOM 248 CA THR A 18 -1.671 -0.355 2.213 1.00 0.00 C ATOM 249 C THR A 18 -0.820 -0.926 1.077 1.00 0.00 C ATOM 250 O THR A 18 -1.140 -0.779 -0.086 1.00 0.00 O ATOM 251 CB THR A 18 -2.450 -1.470 2.911 1.00 0.00 C ATOM 252 OG1 THR A 18 -1.537 -2.371 3.524 1.00 0.00 O ATOM 253 CG2 THR A 18 -3.299 -2.222 1.884 1.00 0.00 C ATOM 0 H THR A 18 -2.762 0.612 0.651 1.00 0.00 H new ATOM 0 HA THR A 18 -0.989 0.154 2.894 1.00 0.00 H new ATOM 0 HB THR A 18 -3.101 -1.038 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.035 -3.086 3.974 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.854 -3.017 2.383 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.998 -1.531 1.414 1.00 0.00 H new ATOM 0 HG23 THR A 18 -2.650 -2.655 1.123 1.00 0.00 H new ATOM 261 N GLY A 19 0.263 -1.576 1.405 1.00 0.00 N ATOM 262 CA GLY A 19 1.134 -2.156 0.346 1.00 0.00 C ATOM 263 C GLY A 19 2.142 -3.116 0.979 1.00 0.00 C ATOM 264 O GLY A 19 2.166 -3.306 2.179 1.00 0.00 O ATOM 0 H GLY A 19 0.582 -1.730 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.527 -2.683 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.658 -1.361 -0.184 1.00 0.00 H new ATOM 268 N SER A 20 2.976 -3.722 0.181 1.00 0.00 N ATOM 269 CA SER A 20 3.986 -4.670 0.735 1.00 0.00 C ATOM 270 C SER A 20 5.183 -4.769 -0.214 1.00 0.00 C ATOM 271 O SER A 20 5.229 -4.112 -1.235 1.00 0.00 O ATOM 272 CB SER A 20 3.261 -6.012 0.828 1.00 0.00 C ATOM 273 OG SER A 20 1.989 -5.817 1.432 1.00 0.00 O ATOM 0 H SER A 20 3.003 -3.603 -0.832 1.00 0.00 H new ATOM 0 HA SER A 20 4.371 -4.350 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.142 -6.444 -0.166 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.851 -6.717 1.414 1.00 0.00 H new ATOM 0 HG SER A 20 2.043 -5.082 2.078 1.00 0.00 H new ATOM 279 N CYS A 21 6.150 -5.582 0.110 1.00 0.00 N ATOM 280 CA CYS A 21 7.335 -5.710 -0.786 1.00 0.00 C ATOM 281 C CYS A 21 7.074 -6.765 -1.864 1.00 0.00 C ATOM 282 O CYS A 21 6.649 -7.868 -1.576 1.00 0.00 O ATOM 283 CB CYS A 21 8.489 -6.142 0.121 1.00 0.00 C ATOM 284 SG CYS A 21 10.000 -6.300 -0.866 1.00 0.00 S ATOM 0 H CYS A 21 6.172 -6.160 0.950 1.00 0.00 H new ATOM 0 HA CYS A 21 7.557 -4.776 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.635 -5.411 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.253 -7.092 0.601 1.00 0.00 H new ATOM 289 N VAL A 22 7.323 -6.436 -3.102 1.00 0.00 N ATOM 290 CA VAL A 22 7.088 -7.419 -4.198 1.00 0.00 C ATOM 291 C VAL A 22 8.291 -7.457 -5.146 1.00 0.00 C ATOM 292 O VAL A 22 8.646 -6.465 -5.751 1.00 0.00 O ATOM 293 CB VAL A 22 5.845 -6.907 -4.925 1.00 0.00 C ATOM 294 CG1 VAL A 22 5.596 -7.750 -6.176 1.00 0.00 C ATOM 295 CG2 VAL A 22 4.633 -7.008 -3.995 1.00 0.00 C ATOM 0 H VAL A 22 7.679 -5.529 -3.402 1.00 0.00 H new ATOM 0 HA VAL A 22 6.953 -8.433 -3.822 1.00 0.00 H new ATOM 0 HB VAL A 22 5.999 -5.867 -5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.709 -7.382 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.458 -7.679 -6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.444 -8.790 -5.889 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.746 -6.643 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.482 -8.048 -3.706 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.807 -6.405 -3.104 1.00 0.00 H new ATOM 305 N ARG A 23 8.918 -8.594 -5.279 1.00 0.00 N ATOM 306 CA ARG A 23 10.095 -8.698 -6.189 1.00 0.00 C ATOM 307 C ARG A 23 11.190 -7.714 -5.763 1.00 0.00 C ATOM 308 O ARG A 23 11.773 -7.029 -6.579 1.00 0.00 O ATOM 309 CB ARG A 23 9.562 -8.336 -7.573 1.00 0.00 C ATOM 310 CG ARG A 23 9.585 -9.574 -8.470 1.00 0.00 C ATOM 311 CD ARG A 23 10.626 -9.386 -9.576 1.00 0.00 C ATOM 312 NE ARG A 23 10.055 -8.332 -10.462 1.00 0.00 N ATOM 313 CZ ARG A 23 10.831 -7.670 -11.278 1.00 0.00 C ATOM 314 NH1 ARG A 23 12.110 -7.927 -11.321 1.00 0.00 N ATOM 315 NH2 ARG A 23 10.325 -6.748 -12.050 1.00 0.00 N ATOM 0 H ARG A 23 8.666 -9.457 -4.796 1.00 0.00 H new ATOM 0 HA ARG A 23 10.539 -9.693 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.545 -7.951 -7.493 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.169 -7.545 -8.012 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.822 -10.459 -7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.600 -9.737 -8.907 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.588 -9.079 -9.166 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.794 -10.314 -10.123 1.00 0.00 H new ATOM 0 HE ARG A 23 9.056 -8.127 -10.431 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.506 -8.647 -10.716 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.713 -7.408 -11.959 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.326 -6.546 -12.015 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.929 -6.229 -12.688 1.00 0.00 H new ATOM 329 N GLY A 24 11.478 -7.642 -4.492 1.00 0.00 N ATOM 330 CA GLY A 24 12.538 -6.706 -4.019 1.00 0.00 C ATOM 331 C GLY A 24 12.059 -5.262 -4.179 1.00 0.00 C ATOM 332 O GLY A 24 12.834 -4.330 -4.097 1.00 0.00 O ATOM 0 H GLY A 24 11.025 -8.191 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.775 -6.907 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.454 -6.861 -4.589 1.00 0.00 H new ATOM 336 N SER A 25 10.789 -5.066 -4.405 1.00 0.00 N ATOM 337 CA SER A 25 10.264 -3.679 -4.566 1.00 0.00 C ATOM 338 C SER A 25 9.132 -3.430 -3.569 1.00 0.00 C ATOM 339 O SER A 25 8.985 -4.142 -2.599 1.00 0.00 O ATOM 340 CB SER A 25 9.743 -3.613 -6.001 1.00 0.00 C ATOM 341 OG SER A 25 10.556 -2.724 -6.754 1.00 0.00 O ATOM 0 H SER A 25 10.091 -5.806 -4.485 1.00 0.00 H new ATOM 0 HA SER A 25 11.026 -2.923 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.756 -4.606 -6.451 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.708 -3.273 -6.009 1.00 0.00 H new ATOM 0 HG SER A 25 10.226 -2.680 -7.676 1.00 0.00 H new ATOM 347 N CYS A 26 8.330 -2.425 -3.797 1.00 0.00 N ATOM 348 CA CYS A 26 7.214 -2.137 -2.852 1.00 0.00 C ATOM 349 C CYS A 26 6.011 -1.568 -3.612 1.00 0.00 C ATOM 350 O CYS A 26 6.107 -0.562 -4.287 1.00 0.00 O ATOM 351 CB CYS A 26 7.785 -1.099 -1.881 1.00 0.00 C ATOM 352 SG CYS A 26 6.441 -0.288 -0.976 1.00 0.00 S ATOM 0 H CYS A 26 8.399 -1.793 -4.594 1.00 0.00 H new ATOM 0 HA CYS A 26 6.863 -3.030 -2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.467 -1.581 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.365 -0.356 -2.430 1.00 0.00 H new ATOM 357 N GLN A 27 4.877 -2.206 -3.504 1.00 0.00 N ATOM 358 CA GLN A 27 3.665 -1.705 -4.215 1.00 0.00 C ATOM 359 C GLN A 27 2.597 -1.287 -3.203 1.00 0.00 C ATOM 360 O GLN A 27 2.584 -1.738 -2.075 1.00 0.00 O ATOM 361 CB GLN A 27 3.178 -2.890 -5.051 1.00 0.00 C ATOM 362 CG GLN A 27 3.552 -2.668 -6.517 1.00 0.00 C ATOM 363 CD GLN A 27 2.918 -3.760 -7.380 1.00 0.00 C ATOM 364 OE1 GLN A 27 3.378 -4.884 -7.394 1.00 0.00 O ATOM 365 NE2 GLN A 27 1.870 -3.476 -8.106 1.00 0.00 N ATOM 0 H GLN A 27 4.737 -3.053 -2.954 1.00 0.00 H new ATOM 0 HA GLN A 27 3.878 -0.832 -4.832 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.626 -3.814 -4.686 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.098 -2.999 -4.953 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.210 -1.687 -6.845 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.636 -2.683 -6.632 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.483 -2.532 -8.095 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.439 -4.198 -8.684 1.00 0.00 H new ATOM 374 N CYS A 28 1.696 -0.427 -3.595 1.00 0.00 N ATOM 375 CA CYS A 28 0.630 0.020 -2.655 1.00 0.00 C ATOM 376 C CYS A 28 -0.753 -0.268 -3.245 1.00 0.00 C ATOM 377 O CYS A 28 -0.896 -0.512 -4.426 1.00 0.00 O ATOM 378 CB CYS A 28 0.844 1.525 -2.498 1.00 0.00 C ATOM 379 SG CYS A 28 2.548 1.840 -1.971 1.00 0.00 S ATOM 0 H CYS A 28 1.653 -0.015 -4.527 1.00 0.00 H new ATOM 0 HA CYS A 28 0.680 -0.500 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.644 2.032 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.145 1.928 -1.765 1.00 0.00 H new ATOM 384 N ARG A 29 -1.773 -0.243 -2.429 1.00 0.00 N ATOM 385 CA ARG A 29 -3.146 -0.516 -2.942 1.00 0.00 C ATOM 386 C ARG A 29 -4.161 0.402 -2.254 1.00 0.00 C ATOM 387 O ARG A 29 -3.963 0.831 -1.134 1.00 0.00 O ATOM 388 CB ARG A 29 -3.418 -1.977 -2.585 1.00 0.00 C ATOM 389 CG ARG A 29 -2.733 -2.888 -3.605 1.00 0.00 C ATOM 390 CD ARG A 29 -3.436 -4.247 -3.628 1.00 0.00 C ATOM 391 NE ARG A 29 -2.341 -5.244 -3.787 1.00 0.00 N ATOM 392 CZ ARG A 29 -2.611 -6.522 -3.775 1.00 0.00 C ATOM 393 NH1 ARG A 29 -3.842 -6.933 -3.625 1.00 0.00 N ATOM 394 NH2 ARG A 29 -1.648 -7.392 -3.915 1.00 0.00 N ATOM 0 H ARG A 29 -1.714 -0.045 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.230 -0.335 -4.014 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.048 -2.192 -1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.491 -2.166 -2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.766 -2.433 -4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.682 -3.015 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.995 -4.418 -2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.149 -4.309 -4.450 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.378 -4.928 -3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.596 -6.255 -3.517 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.049 -7.932 -3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.686 -7.074 -4.034 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.857 -8.390 -3.906 1.00 0.00 H new ATOM 408 N ARG A 30 -5.244 0.704 -2.915 1.00 0.00 N ATOM 409 CA ARG A 30 -6.272 1.592 -2.296 1.00 0.00 C ATOM 410 C ARG A 30 -7.321 0.754 -1.559 1.00 0.00 C ATOM 411 O ARG A 30 -7.026 -0.300 -1.031 1.00 0.00 O ATOM 412 CB ARG A 30 -6.909 2.339 -3.467 1.00 0.00 C ATOM 413 CG ARG A 30 -5.811 2.904 -4.373 1.00 0.00 C ATOM 414 CD ARG A 30 -6.362 4.095 -5.159 1.00 0.00 C ATOM 415 NE ARG A 30 -6.082 3.774 -6.587 1.00 0.00 N ATOM 416 CZ ARG A 30 -6.826 2.911 -7.224 1.00 0.00 C ATOM 417 NH1 ARG A 30 -7.822 2.327 -6.614 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.574 2.631 -8.473 1.00 0.00 N ATOM 0 H ARG A 30 -5.463 0.376 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.840 2.275 -1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.552 1.666 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.540 3.147 -3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.955 3.214 -3.774 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.458 2.134 -5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.430 4.223 -4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.877 5.024 -4.860 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.307 4.230 -7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.020 2.545 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.402 1.653 -7.114 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.796 3.086 -8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.155 1.957 -8.972 1.00 0.00 H new ATOM 432 N THR A 31 -8.542 1.212 -1.523 1.00 0.00 N ATOM 433 CA THR A 31 -9.607 0.441 -0.822 1.00 0.00 C ATOM 434 C THR A 31 -10.724 0.074 -1.802 1.00 0.00 C ATOM 435 O THR A 31 -11.794 -0.347 -1.409 1.00 0.00 O ATOM 436 CB THR A 31 -10.133 1.384 0.263 1.00 0.00 C ATOM 437 OG1 THR A 31 -9.060 2.162 0.772 1.00 0.00 O ATOM 438 CG2 THR A 31 -10.755 0.566 1.395 1.00 0.00 C ATOM 0 H THR A 31 -8.848 2.087 -1.949 1.00 0.00 H new ATOM 0 HA THR A 31 -9.232 -0.493 -0.402 1.00 0.00 H new ATOM 0 HB THR A 31 -10.890 2.043 -0.163 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.395 2.768 1.466 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.129 1.239 2.167 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.579 -0.030 1.003 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.001 -0.094 1.823 1.00 0.00 H new ATOM 446 N SER A 32 -10.484 0.230 -3.075 1.00 0.00 N ATOM 447 CA SER A 32 -11.532 -0.111 -4.079 1.00 0.00 C ATOM 448 C SER A 32 -10.951 -1.023 -5.162 1.00 0.00 C ATOM 449 O SER A 32 -11.240 -0.876 -6.333 1.00 0.00 O ATOM 450 CB SER A 32 -11.957 1.230 -4.678 1.00 0.00 C ATOM 451 OG SER A 32 -10.869 1.783 -5.407 1.00 0.00 O ATOM 0 H SER A 32 -9.608 0.579 -3.464 1.00 0.00 H new ATOM 0 HA SER A 32 -12.372 -0.644 -3.634 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.817 1.093 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.265 1.914 -3.887 1.00 0.00 H new ATOM 0 HG SER A 32 -11.138 2.642 -5.794 1.00 0.00 H new ATOM 457 N GLY A 33 -10.131 -1.964 -4.780 1.00 0.00 N ATOM 458 CA GLY A 33 -9.532 -2.885 -5.787 1.00 0.00 C ATOM 459 C GLY A 33 -10.167 -4.270 -5.658 1.00 0.00 C ATOM 460 O GLY A 33 -9.618 -5.206 -6.216 1.00 0.00 O ATOM 461 OXT GLY A 33 -11.190 -4.372 -5.001 1.00 0.00 O ATOM 0 H GLY A 33 -9.850 -2.135 -3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.690 -2.494 -6.792 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.454 -2.953 -5.637 1.00 0.00 H new TER 465 GLY A 33