USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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+ -116:sc= 0.0757 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0.967 (180deg=0.946) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -150:sc= 0.423 USER MOD Single : A 25 ASN : amide:sc= 0.256 K(o=0.26,f=-3.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.969 -3.982 12.079 1.00 0.00 N ATOM 2 CA GLY A 1 -7.618 -3.096 10.944 1.00 0.00 C ATOM 3 C GLY A 1 -8.094 -3.647 9.602 1.00 0.00 C ATOM 4 O GLY A 1 -8.676 -4.732 9.539 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.629 -3.489 12.713 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.418 -4.848 11.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.107 -4.232 12.604 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.058 -2.112 11.106 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.537 -2.960 10.914 1.00 0.00 H new ATOM 10 N VAL A 2 -7.845 -2.909 8.512 1.00 0.00 N ATOM 11 CA VAL A 2 -8.237 -3.253 7.129 1.00 0.00 C ATOM 12 C VAL A 2 -7.432 -2.394 6.150 1.00 0.00 C ATOM 13 O VAL A 2 -7.023 -1.284 6.490 1.00 0.00 O ATOM 14 CB VAL A 2 -9.769 -3.114 6.906 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.272 -1.664 7.040 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.223 -3.694 5.557 1.00 0.00 C ATOM 0 H VAL A 2 -7.346 -2.021 8.566 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.006 -4.303 6.947 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.219 -3.701 7.707 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.349 -1.636 6.873 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.050 -1.293 8.041 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.774 -1.036 6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.301 -3.571 5.452 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.717 -3.169 4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.973 -4.754 5.514 1.00 0.00 H new ATOM 26 N CYS A 3 -7.166 -2.909 4.949 1.00 0.00 N ATOM 27 CA CYS A 3 -6.527 -2.140 3.876 1.00 0.00 C ATOM 28 C CYS A 3 -7.597 -1.370 3.067 1.00 0.00 C ATOM 29 O CYS A 3 -8.449 -2.025 2.448 1.00 0.00 O ATOM 30 CB CYS A 3 -5.719 -3.102 2.987 1.00 0.00 C ATOM 31 SG CYS A 3 -4.971 -2.388 1.489 1.00 0.00 S ATOM 0 H CYS A 3 -7.387 -3.871 4.691 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.844 -1.401 4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.923 -3.538 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.374 -3.919 2.685 1.00 0.00 H new ATOM 36 N PRO A 4 -7.601 -0.016 3.066 1.00 0.00 N ATOM 37 CA PRO A 4 -8.570 0.773 2.304 1.00 0.00 C ATOM 38 C PRO A 4 -8.361 0.636 0.789 1.00 0.00 C ATOM 39 O PRO A 4 -7.287 0.263 0.320 1.00 0.00 O ATOM 40 CB PRO A 4 -8.411 2.221 2.789 1.00 0.00 C ATOM 41 CG PRO A 4 -6.974 2.273 3.304 1.00 0.00 C ATOM 42 CD PRO A 4 -6.760 0.870 3.865 1.00 0.00 C ATOM 0 HA PRO A 4 -9.587 0.418 2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.573 2.934 1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.127 2.461 3.575 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.267 2.501 2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.847 3.038 4.070 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.712 0.579 3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.036 0.825 4.918 1.00 0.00 H new ATOM 50 N LYS A 5 -9.400 0.968 0.014 1.00 0.00 N ATOM 51 CA LYS A 5 -9.481 0.770 -1.448 1.00 0.00 C ATOM 52 C LYS A 5 -8.611 1.726 -2.305 1.00 0.00 C ATOM 53 O LYS A 5 -8.826 1.872 -3.512 1.00 0.00 O ATOM 54 CB LYS A 5 -10.970 0.780 -1.856 1.00 0.00 C ATOM 55 CG LYS A 5 -11.662 2.142 -1.665 1.00 0.00 C ATOM 56 CD LYS A 5 -13.130 2.074 -2.107 1.00 0.00 C ATOM 57 CE LYS A 5 -13.804 3.438 -1.911 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.230 3.414 -2.330 1.00 0.00 N ATOM 0 H LYS A 5 -10.242 1.398 0.397 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.034 -0.199 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.051 0.486 -2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.501 0.029 -1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.606 2.440 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.139 2.905 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.189 1.778 -3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.656 1.313 -1.530 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.738 3.729 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.269 4.194 -2.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.651 4.353 -2.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.292 3.161 -3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.746 2.711 -1.764 1.00 0.00 H new ATOM 72 N ILE A 6 -7.641 2.401 -1.687 1.00 0.00 N ATOM 73 CA ILE A 6 -6.716 3.360 -2.320 1.00 0.00 C ATOM 74 C ILE A 6 -5.637 2.646 -3.154 1.00 0.00 C ATOM 75 O ILE A 6 -5.146 1.577 -2.779 1.00 0.00 O ATOM 76 CB ILE A 6 -6.108 4.289 -1.236 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.233 5.440 -1.777 1.00 0.00 C ATOM 78 CG2 ILE A 6 -5.273 3.519 -0.194 1.00 0.00 C ATOM 79 CD1 ILE A 6 -6.003 6.445 -2.638 1.00 0.00 C ATOM 0 H ILE A 6 -7.466 2.294 -0.688 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.275 3.978 -3.023 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.994 4.725 -0.775 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.780 5.966 -0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.418 5.019 -2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.872 4.218 0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.905 2.787 0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.451 3.006 -0.693 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.324 7.225 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.433 5.932 -3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.801 6.894 -2.047 1.00 0.00 H new ATOM 91 N LEU A 7 -5.245 3.264 -4.273 1.00 0.00 N ATOM 92 CA LEU A 7 -4.092 2.866 -5.088 1.00 0.00 C ATOM 93 C LEU A 7 -2.936 3.837 -4.797 1.00 0.00 C ATOM 94 O LEU A 7 -2.787 4.875 -5.445 1.00 0.00 O ATOM 95 CB LEU A 7 -4.517 2.804 -6.572 1.00 0.00 C ATOM 96 CG LEU A 7 -3.429 2.279 -7.535 1.00 0.00 C ATOM 97 CD1 LEU A 7 -3.018 0.829 -7.232 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.942 2.365 -8.979 1.00 0.00 C ATOM 0 H LEU A 7 -5.734 4.077 -4.647 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.734 1.867 -4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.397 2.166 -6.657 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.815 3.802 -6.892 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.547 2.905 -7.397 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.251 0.513 -7.939 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.624 0.767 -6.218 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.887 0.178 -7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.176 1.995 -9.660 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.842 1.759 -9.082 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.173 3.402 -9.222 1.00 0.00 H new ATOM 110 N LYS A 8 -2.140 3.503 -3.778 1.00 0.00 N ATOM 111 CA LYS A 8 -1.011 4.306 -3.284 1.00 0.00 C ATOM 112 C LYS A 8 0.323 3.636 -3.648 1.00 0.00 C ATOM 113 O LYS A 8 0.501 2.454 -3.365 1.00 0.00 O ATOM 114 CB LYS A 8 -1.152 4.455 -1.753 1.00 0.00 C ATOM 115 CG LYS A 8 -0.151 5.489 -1.211 1.00 0.00 C ATOM 116 CD LYS A 8 -0.134 5.552 0.320 1.00 0.00 C ATOM 117 CE LYS A 8 0.869 6.604 0.822 1.00 0.00 C ATOM 118 NZ LYS A 8 2.283 6.180 0.631 1.00 0.00 N ATOM 0 H LYS A 8 -2.266 2.637 -3.254 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.021 5.291 -3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.168 4.761 -1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.983 3.492 -1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.848 5.244 -1.571 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.401 6.473 -1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.132 5.792 0.688 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.128 4.574 0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.700 7.543 0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.690 6.796 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.918 6.956 0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.478 5.347 1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.442 5.941 -0.369 1.00 0.00 H new ATOM 132 N LYS A 9 1.277 4.356 -4.242 1.00 0.00 N ATOM 133 CA LYS A 9 2.636 3.831 -4.482 1.00 0.00 C ATOM 134 C LYS A 9 3.421 3.628 -3.168 1.00 0.00 C ATOM 135 O LYS A 9 3.119 4.263 -2.154 1.00 0.00 O ATOM 136 CB LYS A 9 3.391 4.727 -5.479 1.00 0.00 C ATOM 137 CG LYS A 9 3.573 6.155 -4.957 1.00 0.00 C ATOM 138 CD LYS A 9 4.261 7.088 -5.965 1.00 0.00 C ATOM 139 CE LYS A 9 5.705 6.658 -6.270 1.00 0.00 C ATOM 140 NZ LYS A 9 6.374 7.607 -7.199 1.00 0.00 N ATOM 0 H LYS A 9 1.138 5.312 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 9 2.539 2.842 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.368 4.292 -5.687 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.847 4.755 -6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.597 6.567 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.160 6.127 -4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.686 7.105 -6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.263 8.105 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.271 6.598 -5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.703 5.660 -6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.346 7.286 -7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.847 7.646 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.397 8.554 -6.770 1.00 0.00 H new ATOM 154 N CYS A 10 4.441 2.766 -3.183 1.00 0.00 N ATOM 155 CA CYS A 10 5.202 2.391 -1.977 1.00 0.00 C ATOM 156 C CYS A 10 6.619 1.855 -2.242 1.00 0.00 C ATOM 157 O CYS A 10 6.893 1.239 -3.275 1.00 0.00 O ATOM 158 CB CYS A 10 4.382 1.377 -1.157 1.00 0.00 C ATOM 159 SG CYS A 10 3.898 -0.128 -2.053 1.00 0.00 S ATOM 0 H CYS A 10 4.767 2.304 -4.032 1.00 0.00 H new ATOM 0 HA CYS A 10 5.358 3.313 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.962 1.088 -0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.481 1.871 -0.794 1.00 0.00 H new ATOM 164 N ARG A 11 7.505 2.068 -1.258 1.00 0.00 N ATOM 165 CA ARG A 11 8.848 1.462 -1.177 1.00 0.00 C ATOM 166 C ARG A 11 8.823 0.134 -0.391 1.00 0.00 C ATOM 167 O ARG A 11 9.542 -0.803 -0.744 1.00 0.00 O ATOM 168 CB ARG A 11 9.801 2.487 -0.527 1.00 0.00 C ATOM 169 CG ARG A 11 11.276 2.053 -0.437 1.00 0.00 C ATOM 170 CD ARG A 11 11.915 1.789 -1.807 1.00 0.00 C ATOM 171 NE ARG A 11 13.351 1.481 -1.671 1.00 0.00 N ATOM 172 CZ ARG A 11 14.196 1.217 -2.663 1.00 0.00 C ATOM 173 NH1 ARG A 11 13.812 1.205 -3.923 1.00 0.00 N ATOM 174 NH2 ARG A 11 15.458 0.958 -2.393 1.00 0.00 N ATOM 0 H ARG A 11 7.303 2.685 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 11 9.201 1.217 -2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.747 3.417 -1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.442 2.705 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.845 2.827 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.346 1.150 0.169 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.406 0.958 -2.295 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.786 2.662 -2.447 1.00 0.00 H new ATOM 0 HE ARG A 11 13.732 1.469 -0.725 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.840 1.402 -4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.486 0.999 -4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.784 0.960 -1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.110 0.755 -3.150 1.00 0.00 H new ATOM 188 N ARG A 12 7.978 0.057 0.650 1.00 0.00 N ATOM 189 CA ARG A 12 7.762 -1.099 1.539 1.00 0.00 C ATOM 190 C ARG A 12 6.470 -0.939 2.359 1.00 0.00 C ATOM 191 O ARG A 12 5.800 0.088 2.272 1.00 0.00 O ATOM 192 CB ARG A 12 8.998 -1.338 2.440 1.00 0.00 C ATOM 193 CG ARG A 12 9.234 -0.216 3.469 1.00 0.00 C ATOM 194 CD ARG A 12 10.352 -0.585 4.451 1.00 0.00 C ATOM 195 NE ARG A 12 10.361 0.340 5.598 1.00 0.00 N ATOM 196 CZ ARG A 12 11.107 1.426 5.763 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.986 1.823 4.866 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.967 2.141 6.858 1.00 0.00 N ATOM 0 H ARG A 12 7.390 0.849 0.910 1.00 0.00 H new ATOM 0 HA ARG A 12 7.635 -1.987 0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.876 -2.284 2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.883 -1.436 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.493 0.707 2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.313 -0.025 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.212 -1.607 4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.316 -0.552 3.943 1.00 0.00 H new ATOM 0 HE ARG A 12 9.716 0.119 6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.113 1.290 4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.539 2.664 5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.291 1.859 7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.534 2.977 6.997 1.00 0.00 H new ATOM 212 N ASP A 13 6.130 -1.946 3.166 1.00 0.00 N ATOM 213 CA ASP A 13 4.860 -2.033 3.911 1.00 0.00 C ATOM 214 C ASP A 13 4.640 -0.862 4.887 1.00 0.00 C ATOM 215 O ASP A 13 3.505 -0.447 5.113 1.00 0.00 O ATOM 216 CB ASP A 13 4.815 -3.352 4.700 1.00 0.00 C ATOM 217 CG ASP A 13 5.091 -4.590 3.837 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.398 -4.764 2.811 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.010 -5.370 4.183 1.00 0.00 O ATOM 0 H ASP A 13 6.741 -2.746 3.328 1.00 0.00 H new ATOM 0 HA ASP A 13 4.063 -1.988 3.169 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.548 -3.310 5.506 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.835 -3.455 5.166 1.00 0.00 H new ATOM 224 N SER A 14 5.723 -0.300 5.433 1.00 0.00 N ATOM 225 CA SER A 14 5.704 0.861 6.340 1.00 0.00 C ATOM 226 C SER A 14 5.106 2.135 5.706 1.00 0.00 C ATOM 227 O SER A 14 4.680 3.042 6.426 1.00 0.00 O ATOM 228 CB SER A 14 7.141 1.183 6.792 1.00 0.00 C ATOM 229 OG SER A 14 7.873 0.030 7.202 1.00 0.00 O ATOM 0 H SER A 14 6.665 -0.647 5.254 1.00 0.00 H new ATOM 0 HA SER A 14 5.066 0.579 7.178 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.672 1.670 5.974 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.105 1.895 7.617 1.00 0.00 H new ATOM 0 HG SER A 14 8.529 0.284 7.885 1.00 0.00 H new ATOM 235 N ASP A 15 5.068 2.217 4.369 1.00 0.00 N ATOM 236 CA ASP A 15 4.531 3.349 3.601 1.00 0.00 C ATOM 237 C ASP A 15 3.074 3.124 3.132 1.00 0.00 C ATOM 238 O ASP A 15 2.494 3.983 2.466 1.00 0.00 O ATOM 239 CB ASP A 15 5.489 3.614 2.424 1.00 0.00 C ATOM 240 CG ASP A 15 5.233 4.956 1.720 1.00 0.00 C ATOM 241 OD1 ASP A 15 5.055 5.992 2.406 1.00 0.00 O ATOM 242 OD2 ASP A 15 5.229 4.975 0.469 1.00 0.00 O ATOM 0 H ASP A 15 5.423 1.471 3.771 1.00 0.00 H new ATOM 0 HA ASP A 15 4.477 4.227 4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.516 3.594 2.789 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.393 2.807 1.698 1.00 0.00 H new ATOM 247 N CYS A 16 2.470 1.979 3.473 1.00 0.00 N ATOM 248 CA CYS A 16 1.087 1.619 3.130 1.00 0.00 C ATOM 249 C CYS A 16 0.088 1.868 4.285 1.00 0.00 C ATOM 250 O CYS A 16 0.431 1.636 5.451 1.00 0.00 O ATOM 251 CB CYS A 16 1.067 0.176 2.617 1.00 0.00 C ATOM 252 SG CYS A 16 1.853 -0.031 1.002 1.00 0.00 S ATOM 0 H CYS A 16 2.944 1.254 4.012 1.00 0.00 H new ATOM 0 HA CYS A 16 0.739 2.279 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.570 -0.465 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.033 -0.164 2.555 1.00 0.00 H new ATOM 257 N PRO A 17 -1.137 2.355 3.976 1.00 0.00 N ATOM 258 CA PRO A 17 -2.085 2.843 4.973 1.00 0.00 C ATOM 259 C PRO A 17 -2.926 1.717 5.587 1.00 0.00 C ATOM 260 O PRO A 17 -3.220 0.717 4.933 1.00 0.00 O ATOM 261 CB PRO A 17 -2.940 3.853 4.207 1.00 0.00 C ATOM 262 CG PRO A 17 -3.043 3.241 2.814 1.00 0.00 C ATOM 263 CD PRO A 17 -1.648 2.647 2.635 1.00 0.00 C ATOM 0 HA PRO A 17 -1.583 3.290 5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.921 3.978 4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.473 4.837 4.180 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.822 2.481 2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.271 3.988 2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.688 1.741 2.031 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.993 3.347 2.116 1.00 0.00 H new ATOM 271 N GLY A 18 -3.331 1.878 6.852 1.00 0.00 N ATOM 272 CA GLY A 18 -4.137 0.881 7.568 1.00 0.00 C ATOM 273 C GLY A 18 -3.397 -0.455 7.693 1.00 0.00 C ATOM 274 O GLY A 18 -2.276 -0.502 8.204 1.00 0.00 O ATOM 0 H GLY A 18 -3.109 2.703 7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.383 1.256 8.561 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.080 0.728 7.042 1.00 0.00 H new ATOM 278 N ALA A 19 -4.023 -1.533 7.212 1.00 0.00 N ATOM 279 CA ALA A 19 -3.431 -2.877 7.129 1.00 0.00 C ATOM 280 C ALA A 19 -2.870 -3.226 5.728 1.00 0.00 C ATOM 281 O ALA A 19 -2.545 -4.389 5.473 1.00 0.00 O ATOM 282 CB ALA A 19 -4.476 -3.895 7.607 1.00 0.00 C ATOM 0 H ALA A 19 -4.980 -1.497 6.860 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.557 -2.908 7.780 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.056 -4.900 7.553 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.756 -3.673 8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.359 -3.836 6.971 1.00 0.00 H new ATOM 288 N CYS A 20 -2.766 -2.259 4.804 1.00 0.00 N ATOM 289 CA CYS A 20 -2.180 -2.480 3.473 1.00 0.00 C ATOM 290 C CYS A 20 -0.704 -2.914 3.543 1.00 0.00 C ATOM 291 O CYS A 20 0.065 -2.439 4.382 1.00 0.00 O ATOM 292 CB CYS A 20 -2.317 -1.221 2.603 1.00 0.00 C ATOM 293 SG CYS A 20 -3.989 -0.715 2.110 1.00 0.00 S ATOM 0 H CYS A 20 -3.085 -1.303 4.958 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.739 -3.297 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.860 -0.390 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.732 -1.374 1.696 1.00 0.00 H new ATOM 298 N ILE A 21 -0.298 -3.774 2.607 1.00 0.00 N ATOM 299 CA ILE A 21 1.088 -4.213 2.363 1.00 0.00 C ATOM 300 C ILE A 21 1.546 -3.760 0.970 1.00 0.00 C ATOM 301 O ILE A 21 0.722 -3.554 0.079 1.00 0.00 O ATOM 302 CB ILE A 21 1.215 -5.749 2.532 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.210 -6.539 1.661 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.080 -6.111 4.023 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.519 -8.039 1.574 1.00 0.00 C ATOM 0 H ILE A 21 -0.958 -4.209 1.962 1.00 0.00 H new ATOM 0 HA ILE A 21 1.741 -3.749 3.102 1.00 0.00 H new ATOM 0 HB ILE A 21 2.202 -6.044 2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.793 -6.406 2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.205 -6.119 0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.169 -7.191 4.145 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.868 -5.616 4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.108 -5.783 4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.227 -8.528 0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.508 -8.182 1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.495 -8.474 2.573 1.00 0.00 H new ATOM 317 N CYS A 22 2.851 -3.601 0.763 1.00 0.00 N ATOM 318 CA CYS A 22 3.417 -3.173 -0.519 1.00 0.00 C ATOM 319 C CYS A 22 3.577 -4.375 -1.466 1.00 0.00 C ATOM 320 O CYS A 22 4.319 -5.317 -1.170 1.00 0.00 O ATOM 321 CB CYS A 22 4.743 -2.439 -0.271 1.00 0.00 C ATOM 322 SG CYS A 22 5.360 -1.507 -1.699 1.00 0.00 S ATOM 0 H CYS A 22 3.553 -3.766 1.484 1.00 0.00 H new ATOM 0 HA CYS A 22 2.738 -2.477 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.614 -1.754 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.498 -3.167 0.026 1.00 0.00 H new ATOM 327 N ARG A 23 2.854 -4.359 -2.590 1.00 0.00 N ATOM 328 CA ARG A 23 2.812 -5.445 -3.584 1.00 0.00 C ATOM 329 C ARG A 23 3.938 -5.310 -4.624 1.00 0.00 C ATOM 330 O ARG A 23 4.595 -4.270 -4.722 1.00 0.00 O ATOM 331 CB ARG A 23 1.419 -5.485 -4.250 1.00 0.00 C ATOM 332 CG ARG A 23 0.229 -5.551 -3.271 1.00 0.00 C ATOM 333 CD ARG A 23 0.299 -6.687 -2.241 1.00 0.00 C ATOM 334 NE ARG A 23 0.338 -8.012 -2.891 1.00 0.00 N ATOM 335 CZ ARG A 23 1.194 -9.006 -2.666 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.174 -8.918 -1.790 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.070 -10.127 -3.342 1.00 0.00 N ATOM 0 H ARG A 23 2.263 -3.568 -2.844 1.00 0.00 H new ATOM 0 HA ARG A 23 2.980 -6.392 -3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.307 -4.599 -4.875 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.374 -6.350 -4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.162 -4.602 -2.739 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.690 -5.659 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.185 -6.560 -1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.565 -6.632 -1.579 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.377 -8.187 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.301 -8.062 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.806 -9.706 -1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.324 -10.228 -4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.720 -10.896 -3.178 1.00 0.00 H new ATOM 351 N GLY A 24 4.148 -6.355 -5.437 1.00 0.00 N ATOM 352 CA GLY A 24 5.267 -6.461 -6.394 1.00 0.00 C ATOM 353 C GLY A 24 5.230 -5.460 -7.555 1.00 0.00 C ATOM 354 O GLY A 24 6.262 -5.209 -8.176 1.00 0.00 O ATOM 0 H GLY A 24 3.534 -7.169 -5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.203 -6.328 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.278 -7.470 -6.806 1.00 0.00 H new ATOM 358 N ASN A 25 4.071 -4.847 -7.820 1.00 0.00 N ATOM 359 CA ASN A 25 3.907 -3.742 -8.777 1.00 0.00 C ATOM 360 C ASN A 25 4.369 -2.363 -8.239 1.00 0.00 C ATOM 361 O ASN A 25 4.373 -1.386 -8.992 1.00 0.00 O ATOM 362 CB ASN A 25 2.440 -3.700 -9.249 1.00 0.00 C ATOM 363 CG ASN A 25 1.432 -3.268 -8.182 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.731 -3.173 -6.998 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.200 -2.998 -8.575 1.00 0.00 N ATOM 0 H ASN A 25 3.197 -5.111 -7.364 1.00 0.00 H new ATOM 0 HA ASN A 25 4.568 -3.944 -9.620 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.365 -3.018 -10.096 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.162 -4.690 -9.611 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.502 -2.711 -7.893 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.050 -3.077 -9.561 1.00 0.00 H new ATOM 372 N GLY A 26 4.741 -2.265 -6.952 1.00 0.00 N ATOM 373 CA GLY A 26 5.182 -1.027 -6.293 1.00 0.00 C ATOM 374 C GLY A 26 4.047 -0.192 -5.689 1.00 0.00 C ATOM 375 O GLY A 26 4.256 0.987 -5.409 1.00 0.00 O ATOM 0 H GLY A 26 4.743 -3.069 -6.324 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.889 -1.282 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.720 -0.416 -7.018 1.00 0.00 H new ATOM 379 N TYR A 27 2.854 -0.769 -5.508 1.00 0.00 N ATOM 380 CA TYR A 27 1.679 -0.125 -4.900 1.00 0.00 C ATOM 381 C TYR A 27 1.096 -0.948 -3.732 1.00 0.00 C ATOM 382 O TYR A 27 1.301 -2.158 -3.620 1.00 0.00 O ATOM 383 CB TYR A 27 0.598 0.121 -5.971 1.00 0.00 C ATOM 384 CG TYR A 27 0.852 1.339 -6.836 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.899 1.349 -7.776 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.068 2.493 -6.654 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.190 2.519 -8.501 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.338 3.661 -7.391 1.00 0.00 C ATOM 389 CZ TYR A 27 1.397 3.675 -8.325 1.00 0.00 C ATOM 390 OH TYR A 27 1.673 4.812 -9.023 1.00 0.00 O ATOM 0 H TYR A 27 2.671 -1.732 -5.790 1.00 0.00 H new ATOM 0 HA TYR A 27 2.009 0.829 -4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.529 -0.758 -6.611 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.368 0.233 -5.478 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.482 0.455 -7.942 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.746 2.482 -5.944 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.020 2.534 -9.192 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.264 4.545 -7.243 1.00 0.00 H new ATOM 0 HH TYR A 27 1.028 5.509 -8.781 1.00 0.00 H new ATOM 400 N CYS A 28 0.359 -0.281 -2.845 1.00 0.00 N ATOM 401 CA CYS A 28 -0.283 -0.851 -1.657 1.00 0.00 C ATOM 402 C CYS A 28 -1.518 -1.701 -2.006 1.00 0.00 C ATOM 403 O CYS A 28 -2.315 -1.330 -2.873 1.00 0.00 O ATOM 404 CB CYS A 28 -0.646 0.306 -0.715 1.00 0.00 C ATOM 405 SG CYS A 28 0.801 1.258 -0.181 1.00 0.00 S ATOM 0 H CYS A 28 0.184 0.720 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 28 0.412 -1.533 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.348 0.972 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.157 -0.092 0.162 1.00 0.00 H new ATOM 410 N GLY A 29 -1.689 -2.829 -1.308 1.00 0.00 N ATOM 411 CA GLY A 29 -2.823 -3.750 -1.454 1.00 0.00 C ATOM 412 C GLY A 29 -2.971 -4.722 -0.284 1.00 0.00 C ATOM 413 O GLY A 29 -2.356 -4.555 0.767 1.00 0.00 O ATOM 0 H GLY A 29 -1.020 -3.137 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.741 -3.171 -1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.703 -4.319 -2.376 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.795 -5.747 -0.443 1.00 0.00 N TER 420 NH2 A 30