USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 3 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -137:sc= -2.14! (180deg=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ -126:sc= -0.38 (180deg=-2.12!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.061 USER MOD Single : A 27 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.064 -4.329 0.776 1.00 0.00 N ATOM 14 CA CYS A 2 11.902 -3.439 1.061 1.00 0.00 C ATOM 15 C CYS A 2 11.271 -3.806 2.405 1.00 0.00 C ATOM 16 O CYS A 2 10.830 -4.919 2.611 1.00 0.00 O ATOM 17 CB CYS A 2 10.919 -3.696 -0.081 1.00 0.00 C ATOM 18 SG CYS A 2 9.439 -2.681 0.159 1.00 0.00 S ATOM 0 HA CYS A 2 12.191 -2.390 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.385 -3.458 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.648 -4.751 -0.112 1.00 0.00 H new ATOM 23 N ASN A 3 11.223 -2.879 3.323 1.00 0.00 N ATOM 24 CA ASN A 3 10.618 -3.179 4.652 1.00 0.00 C ATOM 25 C ASN A 3 9.094 -3.048 4.582 1.00 0.00 C ATOM 26 O ASN A 3 8.566 -2.147 3.961 1.00 0.00 O ATOM 27 CB ASN A 3 11.203 -2.130 5.599 1.00 0.00 C ATOM 28 CG ASN A 3 12.486 -2.672 6.230 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.317 -3.366 5.499 1.00 0.00 O flip ATOM 30 ND2 ASN A 3 12.738 -2.463 7.401 1.00 0.00 N flip ATOM 0 H ASN A 3 11.576 -1.929 3.210 1.00 0.00 H new ATOM 0 HA ASN A 3 10.834 -4.194 4.984 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.414 -1.210 5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.480 -1.882 6.376 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.090 -1.921 7.973 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.597 -2.829 7.811 1.00 0.00 H new ATOM 37 N ASP A 4 8.382 -3.941 5.215 1.00 0.00 N ATOM 38 CA ASP A 4 6.893 -3.866 5.186 1.00 0.00 C ATOM 39 C ASP A 4 6.414 -2.622 5.937 1.00 0.00 C ATOM 40 O ASP A 4 5.396 -2.043 5.616 1.00 0.00 O ATOM 41 CB ASP A 4 6.421 -5.136 5.892 1.00 0.00 C ATOM 42 CG ASP A 4 7.053 -6.358 5.222 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.150 -6.357 4.005 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.431 -7.273 5.935 1.00 0.00 O ATOM 0 H ASP A 4 8.767 -4.719 5.751 1.00 0.00 H new ATOM 0 HA ASP A 4 6.500 -3.795 4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.697 -5.103 6.946 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.334 -5.206 5.849 1.00 0.00 H new ATOM 49 N ARG A 5 7.144 -2.206 6.936 1.00 0.00 N ATOM 50 CA ARG A 5 6.732 -0.996 7.707 1.00 0.00 C ATOM 51 C ARG A 5 7.040 0.269 6.904 1.00 0.00 C ATOM 52 O ARG A 5 6.256 1.195 6.858 1.00 0.00 O ATOM 53 CB ARG A 5 7.571 -1.041 8.985 1.00 0.00 C ATOM 54 CG ARG A 5 6.648 -1.178 10.197 1.00 0.00 C ATOM 55 CD ARG A 5 7.484 -1.181 11.480 1.00 0.00 C ATOM 56 NE ARG A 5 7.588 0.252 11.873 1.00 0.00 N ATOM 57 CZ ARG A 5 8.508 0.636 12.717 1.00 0.00 C ATOM 58 NH1 ARG A 5 9.341 -0.233 13.222 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.597 1.894 13.055 1.00 0.00 N ATOM 0 H ARG A 5 8.006 -2.650 7.252 1.00 0.00 H new ATOM 0 HA ARG A 5 5.663 -0.982 7.921 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.266 -1.880 8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.170 -0.135 9.071 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.934 -0.355 10.218 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.070 -2.100 10.125 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.006 -1.771 12.262 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.469 -1.616 11.309 1.00 0.00 H new ATOM 0 HE ARG A 5 6.939 0.935 11.482 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.275 -1.216 12.958 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.058 0.071 13.881 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.949 2.575 12.660 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.315 2.195 13.714 1.00 0.00 H new ATOM 73 N ASP A 6 8.181 0.315 6.270 1.00 0.00 N ATOM 74 CA ASP A 6 8.541 1.519 5.469 1.00 0.00 C ATOM 75 C ASP A 6 7.836 1.484 4.110 1.00 0.00 C ATOM 76 O ASP A 6 7.639 2.500 3.475 1.00 0.00 O ATOM 77 CB ASP A 6 10.058 1.434 5.290 1.00 0.00 C ATOM 78 CG ASP A 6 10.635 2.843 5.142 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.784 3.511 6.152 1.00 0.00 O ATOM 80 OD2 ASP A 6 10.916 3.231 4.020 1.00 0.00 O ATOM 0 H ASP A 6 8.879 -0.429 6.273 1.00 0.00 H new ATOM 0 HA ASP A 6 8.238 2.445 5.957 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.508 0.933 6.147 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.298 0.837 4.410 1.00 0.00 H new ATOM 85 N CYS A 7 7.455 0.320 3.659 1.00 0.00 N ATOM 86 CA CYS A 7 6.761 0.222 2.343 1.00 0.00 C ATOM 87 C CYS A 7 5.291 0.623 2.491 1.00 0.00 C ATOM 88 O CYS A 7 4.724 1.266 1.631 1.00 0.00 O ATOM 89 CB CYS A 7 6.881 -1.248 1.940 1.00 0.00 C ATOM 90 SG CYS A 7 6.143 -1.492 0.304 1.00 0.00 S ATOM 0 H CYS A 7 7.594 -0.566 4.144 1.00 0.00 H new ATOM 0 HA CYS A 7 7.196 0.885 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.929 -1.547 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.380 -1.879 2.674 1.00 0.00 H new ATOM 95 N SER A 8 4.672 0.254 3.579 1.00 0.00 N ATOM 96 CA SER A 8 3.240 0.617 3.782 1.00 0.00 C ATOM 97 C SER A 8 3.120 2.100 4.147 1.00 0.00 C ATOM 98 O SER A 8 2.249 2.798 3.669 1.00 0.00 O ATOM 99 CB SER A 8 2.768 -0.260 4.940 1.00 0.00 C ATOM 100 OG SER A 8 1.388 -0.017 5.182 1.00 0.00 O ATOM 0 H SER A 8 5.095 -0.283 4.336 1.00 0.00 H new ATOM 0 HA SER A 8 2.642 0.460 2.884 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.928 -1.312 4.703 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.350 -0.043 5.836 1.00 0.00 H new ATOM 0 HG SER A 8 1.082 -0.580 5.924 1.00 0.00 H new ATOM 106 N LEU A 9 3.988 2.583 4.992 1.00 0.00 N ATOM 107 CA LEU A 9 3.924 4.018 5.388 1.00 0.00 C ATOM 108 C LEU A 9 3.933 4.913 4.145 1.00 0.00 C ATOM 109 O LEU A 9 3.143 5.827 4.021 1.00 0.00 O ATOM 110 CB LEU A 9 5.182 4.250 6.226 1.00 0.00 C ATOM 111 CG LEU A 9 5.033 3.549 7.577 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.399 3.455 8.259 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.078 4.353 8.462 1.00 0.00 C ATOM 0 H LEU A 9 4.739 2.046 5.426 1.00 0.00 H new ATOM 0 HA LEU A 9 3.015 4.255 5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.057 3.867 5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.341 5.318 6.374 1.00 0.00 H new ATOM 0 HG LEU A 9 4.635 2.546 7.424 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.291 2.955 9.222 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.082 2.885 7.629 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.798 4.457 8.413 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.970 3.856 9.426 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.479 5.355 8.614 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.104 4.422 7.978 1.00 0.00 H new ATOM 125 N ASP A 10 4.820 4.655 3.224 1.00 0.00 N ATOM 126 CA ASP A 10 4.877 5.491 1.991 1.00 0.00 C ATOM 127 C ASP A 10 3.569 5.361 1.206 1.00 0.00 C ATOM 128 O ASP A 10 3.067 6.319 0.655 1.00 0.00 O ATOM 129 CB ASP A 10 6.049 4.928 1.184 1.00 0.00 C ATOM 130 CG ASP A 10 7.358 5.525 1.705 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.412 5.848 2.879 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.284 5.647 0.919 1.00 0.00 O ATOM 0 H ASP A 10 5.507 3.903 3.271 1.00 0.00 H new ATOM 0 HA ASP A 10 5.009 6.550 2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.074 3.841 1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.924 5.164 0.127 1.00 0.00 H new ATOM 137 N CYS A 11 3.012 4.180 1.155 1.00 0.00 N ATOM 138 CA CYS A 11 1.736 3.989 0.407 1.00 0.00 C ATOM 139 C CYS A 11 0.602 4.749 1.101 1.00 0.00 C ATOM 140 O CYS A 11 -0.249 5.335 0.461 1.00 0.00 O ATOM 141 CB CYS A 11 1.475 2.483 0.447 1.00 0.00 C ATOM 142 SG CYS A 11 2.723 1.625 -0.542 1.00 0.00 S ATOM 0 H CYS A 11 3.385 3.341 1.598 1.00 0.00 H new ATOM 0 HA CYS A 11 1.794 4.365 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.504 2.126 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.479 2.266 0.062 1.00 0.00 H new ATOM 147 N ILE A 12 0.585 4.741 2.406 1.00 0.00 N ATOM 148 CA ILE A 12 -0.495 5.460 3.142 1.00 0.00 C ATOM 149 C ILE A 12 -0.413 6.965 2.864 1.00 0.00 C ATOM 150 O ILE A 12 -1.414 7.651 2.816 1.00 0.00 O ATOM 151 CB ILE A 12 -0.229 5.172 4.620 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.638 3.732 4.938 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.045 6.134 5.482 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.497 3.482 6.440 1.00 0.00 C ATOM 0 H ILE A 12 1.271 4.268 2.994 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.489 5.134 2.837 1.00 0.00 H new ATOM 0 HB ILE A 12 0.832 5.306 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.667 3.557 4.624 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.012 3.034 4.382 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.855 5.929 6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.757 7.160 5.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.106 6.000 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.788 2.456 6.667 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.539 3.640 6.739 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.141 4.171 6.986 1.00 0.00 H new ATOM 166 N MET A 13 0.772 7.480 2.679 1.00 0.00 N ATOM 167 CA MET A 13 0.914 8.940 2.405 1.00 0.00 C ATOM 168 C MET A 13 0.403 9.266 1.000 1.00 0.00 C ATOM 169 O MET A 13 -0.237 10.275 0.780 1.00 0.00 O ATOM 170 CB MET A 13 2.413 9.219 2.509 1.00 0.00 C ATOM 171 CG MET A 13 2.641 10.474 3.354 1.00 0.00 C ATOM 172 SD MET A 13 2.404 10.075 5.103 1.00 0.00 S ATOM 173 CE MET A 13 0.683 10.621 5.229 1.00 0.00 C ATOM 0 H MET A 13 1.646 6.955 2.705 1.00 0.00 H new ATOM 0 HA MET A 13 0.338 9.549 3.101 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.922 8.367 2.960 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.838 9.355 1.515 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.648 10.857 3.191 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.948 11.259 3.052 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.545 11.178 6.156 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.442 11.262 4.381 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.025 9.752 5.226 1.00 0.00 H new ATOM 183 N LYS A 14 0.682 8.422 0.044 1.00 0.00 N ATOM 184 CA LYS A 14 0.214 8.687 -1.347 1.00 0.00 C ATOM 185 C LYS A 14 -1.313 8.789 -1.381 1.00 0.00 C ATOM 186 O LYS A 14 -1.892 9.255 -2.342 1.00 0.00 O ATOM 187 CB LYS A 14 0.687 7.482 -2.160 1.00 0.00 C ATOM 188 CG LYS A 14 2.161 7.203 -1.853 1.00 0.00 C ATOM 189 CD LYS A 14 2.934 7.053 -3.164 1.00 0.00 C ATOM 190 CE LYS A 14 3.258 5.575 -3.398 1.00 0.00 C ATOM 191 NZ LYS A 14 4.096 5.177 -2.232 1.00 0.00 N ATOM 0 H LYS A 14 1.214 7.560 0.166 1.00 0.00 H new ATOM 0 HA LYS A 14 0.604 9.625 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.083 6.608 -1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.557 7.675 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.581 8.017 -1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.254 6.295 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.344 7.443 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.854 7.636 -3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.349 4.976 -3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.793 5.432 -4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.985 4.756 -2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.308 6.016 -1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.581 4.481 -1.656 1.00 0.00 H new ATOM 205 N GLY A 15 -1.971 8.358 -0.339 1.00 0.00 N ATOM 206 CA GLY A 15 -3.459 8.430 -0.315 1.00 0.00 C ATOM 207 C GLY A 15 -4.039 7.023 -0.456 1.00 0.00 C ATOM 208 O GLY A 15 -5.221 6.846 -0.676 1.00 0.00 O ATOM 0 H GLY A 15 -1.542 7.959 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.797 8.883 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.816 9.065 -1.126 1.00 0.00 H new ATOM 212 N TYR A 16 -3.216 6.017 -0.331 1.00 0.00 N ATOM 213 CA TYR A 16 -3.721 4.620 -0.457 1.00 0.00 C ATOM 214 C TYR A 16 -4.071 4.058 0.923 1.00 0.00 C ATOM 215 O TYR A 16 -4.183 4.786 1.890 1.00 0.00 O ATOM 216 CB TYR A 16 -2.563 3.837 -1.078 1.00 0.00 C ATOM 217 CG TYR A 16 -2.548 4.055 -2.572 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.542 5.356 -3.090 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.542 2.957 -3.440 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.528 5.557 -4.475 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.529 3.159 -4.824 1.00 0.00 C ATOM 222 CZ TYR A 16 -2.521 4.458 -5.342 1.00 0.00 C ATOM 223 OH TYR A 16 -2.507 4.658 -6.708 1.00 0.00 O ATOM 0 H TYR A 16 -2.216 6.102 -0.147 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.626 4.559 -1.062 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.617 4.161 -0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.668 2.775 -0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.548 6.204 -2.421 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.547 1.953 -3.041 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.523 6.560 -4.875 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.525 2.311 -5.493 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.503 3.791 -7.165 1.00 0.00 H new ATOM 233 N ASN A 17 -4.240 2.768 1.022 1.00 0.00 N ATOM 234 CA ASN A 17 -4.580 2.159 2.340 1.00 0.00 C ATOM 235 C ASN A 17 -3.425 1.277 2.820 1.00 0.00 C ATOM 236 O ASN A 17 -2.822 1.525 3.845 1.00 0.00 O ATOM 237 CB ASN A 17 -5.827 1.314 2.077 1.00 0.00 C ATOM 238 CG ASN A 17 -6.813 1.482 3.236 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.562 1.023 4.332 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.931 2.123 3.037 1.00 0.00 N ATOM 0 H ASN A 17 -4.157 2.109 0.248 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.754 2.908 3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.295 1.619 1.141 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.552 0.265 1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.595 2.239 3.802 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.141 2.508 2.116 1.00 0.00 H new ATOM 247 N PHE A 18 -3.111 0.250 2.079 1.00 0.00 N ATOM 248 CA PHE A 18 -1.991 -0.651 2.484 1.00 0.00 C ATOM 249 C PHE A 18 -1.077 -0.921 1.287 1.00 0.00 C ATOM 250 O PHE A 18 -1.462 -0.748 0.149 1.00 0.00 O ATOM 251 CB PHE A 18 -2.651 -1.952 2.960 1.00 0.00 C ATOM 252 CG PHE A 18 -3.876 -2.255 2.125 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.742 -2.571 0.768 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.148 -2.218 2.712 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.877 -2.851 -0.001 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.282 -2.498 1.943 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.148 -2.813 0.586 1.00 0.00 C ATOM 0 H PHE A 18 -3.581 -0.006 1.210 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.377 -0.207 3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.941 -2.776 2.888 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.931 -1.863 4.010 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.762 -2.599 0.314 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.253 -1.973 3.759 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.773 -3.096 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.262 -2.471 2.397 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.024 -3.027 -0.008 1.00 0.00 H new ATOM 267 N GLY A 19 0.134 -1.340 1.536 1.00 0.00 N ATOM 268 CA GLY A 19 1.070 -1.615 0.409 1.00 0.00 C ATOM 269 C GLY A 19 1.834 -2.913 0.680 1.00 0.00 C ATOM 270 O GLY A 19 1.730 -3.500 1.739 1.00 0.00 O ATOM 0 H GLY A 19 0.515 -1.503 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.515 -1.696 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.769 -0.787 0.294 1.00 0.00 H new ATOM 274 N LYS A 20 2.604 -3.365 -0.273 1.00 0.00 N ATOM 275 CA LYS A 20 3.376 -4.625 -0.078 1.00 0.00 C ATOM 276 C LYS A 20 4.632 -4.611 -0.955 1.00 0.00 C ATOM 277 O LYS A 20 4.626 -4.093 -2.052 1.00 0.00 O ATOM 278 CB LYS A 20 2.429 -5.742 -0.517 1.00 0.00 C ATOM 279 CG LYS A 20 2.884 -7.070 0.092 1.00 0.00 C ATOM 280 CD LYS A 20 1.787 -8.120 -0.096 1.00 0.00 C ATOM 281 CE LYS A 20 1.779 -8.596 -1.550 1.00 0.00 C ATOM 282 NZ LYS A 20 0.404 -9.121 -1.775 1.00 0.00 N ATOM 0 H LYS A 20 2.732 -2.915 -1.179 1.00 0.00 H new ATOM 0 HA LYS A 20 3.706 -4.754 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.411 -5.515 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.416 -5.815 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.806 -7.403 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.101 -6.941 1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.958 -8.964 0.573 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.816 -7.698 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.006 -7.779 -2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.529 -9.369 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.320 -9.467 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.218 -9.902 -1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.288 -8.361 -1.616 1.00 0.00 H new ATOM 296 N CYS A 21 5.709 -5.175 -0.478 1.00 0.00 N ATOM 297 CA CYS A 21 6.960 -5.189 -1.288 1.00 0.00 C ATOM 298 C CYS A 21 6.945 -6.365 -2.270 1.00 0.00 C ATOM 299 O CYS A 21 6.304 -7.370 -2.040 1.00 0.00 O ATOM 300 CB CYS A 21 8.091 -5.356 -0.273 1.00 0.00 C ATOM 301 SG CYS A 21 8.066 -3.972 0.892 1.00 0.00 S ATOM 0 H CYS A 21 5.776 -5.625 0.435 1.00 0.00 H new ATOM 0 HA CYS A 21 7.074 -4.281 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.977 -6.298 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.052 -5.396 -0.786 1.00 0.00 H new ATOM 306 N VAL A 22 7.648 -6.245 -3.363 1.00 0.00 N ATOM 307 CA VAL A 22 7.677 -7.353 -4.359 1.00 0.00 C ATOM 308 C VAL A 22 9.016 -7.359 -5.103 1.00 0.00 C ATOM 309 O VAL A 22 9.597 -6.322 -5.357 1.00 0.00 O ATOM 310 CB VAL A 22 6.530 -7.050 -5.322 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.455 -8.145 -6.389 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.211 -7.006 -4.545 1.00 0.00 C ATOM 0 H VAL A 22 8.204 -5.426 -3.609 1.00 0.00 H new ATOM 0 HA VAL A 22 7.568 -8.332 -3.892 1.00 0.00 H new ATOM 0 HB VAL A 22 6.704 -6.087 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.637 -7.928 -7.076 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.394 -8.179 -6.942 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.281 -9.109 -5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.392 -6.790 -5.231 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.039 -7.970 -4.066 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.263 -6.227 -3.784 1.00 0.00 H new ATOM 322 N ARG A 23 9.504 -8.521 -5.450 1.00 0.00 N ATOM 323 CA ARG A 23 10.806 -8.611 -6.179 1.00 0.00 C ATOM 324 C ARG A 23 11.798 -7.572 -5.646 1.00 0.00 C ATOM 325 O ARG A 23 12.610 -7.044 -6.379 1.00 0.00 O ATOM 326 CB ARG A 23 10.464 -8.334 -7.646 1.00 0.00 C ATOM 327 CG ARG A 23 10.054 -6.869 -7.816 1.00 0.00 C ATOM 328 CD ARG A 23 10.238 -6.455 -9.279 1.00 0.00 C ATOM 329 NE ARG A 23 10.094 -4.972 -9.279 1.00 0.00 N ATOM 330 CZ ARG A 23 10.564 -4.267 -10.274 1.00 0.00 C ATOM 331 NH1 ARG A 23 11.164 -4.858 -11.274 1.00 0.00 N ATOM 332 NH2 ARG A 23 10.435 -2.969 -10.270 1.00 0.00 N ATOM 0 H ARG A 23 9.055 -9.417 -5.259 1.00 0.00 H new ATOM 0 HA ARG A 23 11.279 -9.584 -6.049 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.324 -8.556 -8.277 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.654 -8.988 -7.970 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.015 -6.734 -7.516 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.658 -6.234 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.215 -6.757 -9.655 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.491 -6.924 -9.919 1.00 0.00 H new ATOM 0 HE ARG A 23 9.628 -4.506 -8.501 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.267 -5.873 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.529 -4.304 -12.049 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.968 -2.505 -9.491 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.801 -2.418 -11.046 1.00 0.00 H new ATOM 346 N GLY A 24 11.738 -7.275 -4.378 1.00 0.00 N ATOM 347 CA GLY A 24 12.676 -6.271 -3.803 1.00 0.00 C ATOM 348 C GLY A 24 12.173 -4.862 -4.119 1.00 0.00 C ATOM 349 O GLY A 24 12.944 -3.963 -4.391 1.00 0.00 O ATOM 0 H GLY A 24 11.080 -7.684 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.754 -6.407 -2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.675 -6.413 -4.216 1.00 0.00 H new ATOM 353 N SER A 25 10.884 -4.662 -4.086 1.00 0.00 N ATOM 354 CA SER A 25 10.332 -3.309 -4.385 1.00 0.00 C ATOM 355 C SER A 25 9.205 -2.970 -3.405 1.00 0.00 C ATOM 356 O SER A 25 9.003 -3.650 -2.417 1.00 0.00 O ATOM 357 CB SER A 25 9.791 -3.411 -5.810 1.00 0.00 C ATOM 358 OG SER A 25 9.578 -2.104 -6.325 1.00 0.00 O ATOM 0 H SER A 25 10.189 -5.376 -3.865 1.00 0.00 H new ATOM 0 HA SER A 25 11.083 -2.524 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.496 -3.953 -6.441 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.858 -3.974 -5.818 1.00 0.00 H new ATOM 0 HG SER A 25 9.232 -2.165 -7.240 1.00 0.00 H new ATOM 364 N CYS A 26 8.472 -1.924 -3.668 1.00 0.00 N ATOM 365 CA CYS A 26 7.360 -1.543 -2.750 1.00 0.00 C ATOM 366 C CYS A 26 6.153 -1.053 -3.554 1.00 0.00 C ATOM 367 O CYS A 26 6.236 -0.093 -4.293 1.00 0.00 O ATOM 368 CB CYS A 26 7.928 -0.412 -1.891 1.00 0.00 C ATOM 369 SG CYS A 26 6.663 0.164 -0.732 1.00 0.00 S ATOM 0 H CYS A 26 8.594 -1.316 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 26 7.017 -2.383 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.804 -0.761 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.256 0.411 -2.526 1.00 0.00 H new ATOM 374 N GLN A 27 5.031 -1.706 -3.416 1.00 0.00 N ATOM 375 CA GLN A 27 3.820 -1.277 -4.173 1.00 0.00 C ATOM 376 C GLN A 27 2.703 -0.879 -3.203 1.00 0.00 C ATOM 377 O GLN A 27 2.762 -1.163 -2.023 1.00 0.00 O ATOM 378 CB GLN A 27 3.409 -2.502 -4.990 1.00 0.00 C ATOM 379 CG GLN A 27 4.391 -2.695 -6.149 1.00 0.00 C ATOM 380 CD GLN A 27 3.799 -3.676 -7.161 1.00 0.00 C ATOM 381 OE1 GLN A 27 4.433 -4.648 -7.523 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.603 -3.465 -7.636 1.00 0.00 N ATOM 0 H GLN A 27 4.900 -2.518 -2.812 1.00 0.00 H new ATOM 0 HA GLN A 27 4.014 -0.411 -4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.399 -3.389 -4.356 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.397 -2.374 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.595 -1.738 -6.630 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.343 -3.072 -5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.070 -2.650 -7.333 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.200 -4.115 -8.311 1.00 0.00 H new ATOM 391 N CYS A 28 1.685 -0.224 -3.692 1.00 0.00 N ATOM 392 CA CYS A 28 0.567 0.193 -2.797 1.00 0.00 C ATOM 393 C CYS A 28 -0.774 -0.252 -3.388 1.00 0.00 C ATOM 394 O CYS A 28 -0.940 -0.323 -4.589 1.00 0.00 O ATOM 395 CB CYS A 28 0.646 1.719 -2.742 1.00 0.00 C ATOM 396 SG CYS A 28 2.357 2.228 -2.435 1.00 0.00 S ATOM 0 H CYS A 28 1.579 0.040 -4.671 1.00 0.00 H new ATOM 0 HA CYS A 28 0.645 -0.254 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.292 2.146 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.004 2.099 -1.954 1.00 0.00 H new ATOM 401 N ARG A 29 -1.733 -0.552 -2.554 1.00 0.00 N ATOM 402 CA ARG A 29 -3.061 -0.991 -3.074 1.00 0.00 C ATOM 403 C ARG A 29 -4.183 -0.172 -2.426 1.00 0.00 C ATOM 404 O ARG A 29 -3.967 0.540 -1.466 1.00 0.00 O ATOM 405 CB ARG A 29 -3.175 -2.463 -2.678 1.00 0.00 C ATOM 406 CG ARG A 29 -2.075 -3.265 -3.377 1.00 0.00 C ATOM 407 CD ARG A 29 -2.661 -3.980 -4.598 1.00 0.00 C ATOM 408 NE ARG A 29 -3.237 -5.243 -4.062 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.454 -6.174 -3.586 1.00 0.00 C ATOM 410 NH1 ARG A 29 -1.160 -5.998 -3.574 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.965 -7.280 -3.120 1.00 0.00 N ATOM 0 H ARG A 29 -1.655 -0.512 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.148 -0.850 -4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.085 -2.568 -1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.155 -2.851 -2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.266 -2.602 -3.684 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.646 -3.992 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.425 -3.372 -5.083 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.893 -4.182 -5.344 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.247 -5.382 -4.066 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.760 -5.133 -3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.550 -6.726 -3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.976 -7.418 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.354 -8.007 -2.748 1.00 0.00 H new ATOM 425 N ARG A 30 -5.377 -0.267 -2.946 1.00 0.00 N ATOM 426 CA ARG A 30 -6.510 0.505 -2.361 1.00 0.00 C ATOM 427 C ARG A 30 -7.570 -0.447 -1.803 1.00 0.00 C ATOM 428 O ARG A 30 -7.410 -1.652 -1.829 1.00 0.00 O ATOM 429 CB ARG A 30 -7.080 1.317 -3.526 1.00 0.00 C ATOM 430 CG ARG A 30 -5.969 2.158 -4.157 1.00 0.00 C ATOM 431 CD ARG A 30 -6.519 2.898 -5.378 1.00 0.00 C ATOM 432 NE ARG A 30 -5.963 2.170 -6.553 1.00 0.00 N ATOM 433 CZ ARG A 30 -6.240 2.572 -7.764 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.006 3.614 -7.952 1.00 0.00 N ATOM 435 NH2 ARG A 30 -5.750 1.931 -8.791 1.00 0.00 N ATOM 0 H ARG A 30 -5.616 -0.846 -3.751 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.191 1.142 -1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.512 0.649 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.884 1.963 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.581 2.872 -3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.137 1.518 -4.451 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.609 2.888 -5.387 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.209 3.943 -5.379 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.365 1.356 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.390 4.116 -7.151 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.220 3.925 -8.899 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.152 1.118 -8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.966 2.244 -9.738 1.00 0.00 H new