USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 180 hydrogens (7 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 NoAdj-H: A 2 DAL H2 : A 2 DAL N : A 1 VAL C :(H bumps) USER MOD NoAdj-H: A 2 DAL H : A 2 DAL N : A 1 VAL C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -143:sc= -1.08 (180deg=-1.56) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= 0.941 (180deg=0.0621) USER MOD Single : A 8 ASN : amide:sc= 1.24 K(o=1.2,f=-7.6!) USER MOD Single : A 10 LYS NZ :NH3+ -152:sc= -0.0427 (180deg=-0.612) USER MOD Single : A 20 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.68) USER MOD Single : A 21 SER OG : rot -80:sc= -10.6! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.555 1.868 3.079 1.00 0.00 N ATOM 2 CA VAL A 1 8.787 1.952 1.800 1.00 0.00 C ATOM 3 C VAL A 1 7.319 2.315 2.088 1.00 0.00 C ATOM 4 O VAL A 1 6.995 2.818 3.153 1.00 0.00 O ATOM 5 CB VAL A 1 8.887 0.562 1.143 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.349 0.119 1.056 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.089 -0.473 1.949 1.00 0.00 C ATOM 0 H1 VAL A 1 10.515 2.241 2.933 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.073 2.428 3.811 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.612 0.876 3.385 1.00 0.00 H new ATOM 0 HA VAL A 1 9.187 2.723 1.142 1.00 0.00 H new ATOM 0 HB VAL A 1 8.470 0.631 0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.404 -0.865 0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.911 0.836 0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.774 0.070 2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.171 -1.449 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.487 -0.531 2.962 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.041 -0.175 1.988 1.00 0.00 H new HETATM 19 N DAL A 2 6.429 2.057 1.159 1.00 0.00 N HETATM 20 CA DAL A 2 4.987 2.387 1.387 1.00 0.00 C HETATM 21 CB DAL A 2 4.328 1.049 1.676 1.00 0.00 C HETATM 22 C DAL A 2 4.383 3.050 0.134 1.00 0.00 C HETATM 23 O DAL A 2 3.215 2.894 -0.170 1.00 0.00 O HETATM 0 HB3 DAL A 2 4.462 0.386 0.822 1.00 0.00 H new HETATM 0 HB2 DAL A 2 4.785 0.601 2.558 1.00 0.00 H new HETATM 0 HB1 DAL A 2 3.263 1.199 1.856 1.00 0.00 H new HETATM 0 HA DAL A 2 4.842 3.094 2.204 1.00 0.00 H new ATOM 29 N GLU A 3 5.196 3.799 -0.563 1.00 0.00 N ATOM 30 CA GLU A 3 4.795 4.552 -1.807 1.00 0.00 C ATOM 31 C GLU A 3 3.776 3.844 -2.724 1.00 0.00 C ATOM 32 O GLU A 3 3.129 4.492 -3.524 1.00 0.00 O ATOM 33 CB GLU A 3 6.115 4.725 -2.572 1.00 0.00 C ATOM 34 CG GLU A 3 6.882 3.391 -2.592 1.00 0.00 C ATOM 35 CD GLU A 3 8.127 3.519 -3.459 1.00 0.00 C ATOM 36 OE1 GLU A 3 7.998 3.429 -4.665 1.00 0.00 O ATOM 37 OE2 GLU A 3 9.192 3.696 -2.907 1.00 0.00 O ATOM 0 H GLU A 3 6.176 3.930 -0.312 1.00 0.00 H new ATOM 0 HA GLU A 3 4.289 5.472 -1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.915 5.056 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.722 5.497 -2.099 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.163 3.108 -1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.240 2.599 -2.978 1.00 0.00 H new ATOM 44 N ARG A 4 3.663 2.550 -2.693 1.00 0.00 N ATOM 45 CA ARG A 4 2.712 1.878 -3.645 1.00 0.00 C ATOM 46 C ARG A 4 1.264 1.826 -3.141 1.00 0.00 C ATOM 47 O ARG A 4 0.355 1.703 -3.933 1.00 0.00 O ATOM 48 CB ARG A 4 3.236 0.449 -3.814 1.00 0.00 C ATOM 49 CG ARG A 4 4.698 0.461 -4.248 1.00 0.00 C ATOM 50 CD ARG A 4 4.866 1.369 -5.467 1.00 0.00 C ATOM 51 NE ARG A 4 6.342 1.542 -5.609 1.00 0.00 N ATOM 52 CZ ARG A 4 7.067 0.680 -6.284 1.00 0.00 C ATOM 53 NH1 ARG A 4 6.505 -0.329 -6.901 1.00 0.00 N ATOM 54 NH2 ARG A 4 8.360 0.837 -6.343 1.00 0.00 N ATOM 0 H ARG A 4 4.173 1.928 -2.066 1.00 0.00 H new ATOM 0 HA ARG A 4 2.679 2.446 -4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.134 -0.095 -2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.636 -0.079 -4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.327 0.813 -3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.024 -0.551 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.432 0.918 -6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.367 2.327 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 4 6.796 2.345 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.493 -0.452 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.079 -0.992 -7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.800 1.624 -5.867 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.931 0.172 -6.865 1.00 0.00 H new ATOM 68 N CYS A 5 1.023 1.860 -1.861 1.00 0.00 N ATOM 69 CA CYS A 5 -0.396 1.739 -1.389 1.00 0.00 C ATOM 70 C CYS A 5 -1.191 3.037 -1.538 1.00 0.00 C ATOM 71 O CYS A 5 -2.059 3.140 -2.387 1.00 0.00 O ATOM 72 CB CYS A 5 -0.317 1.329 0.076 1.00 0.00 C ATOM 73 SG CYS A 5 -1.985 1.055 0.722 1.00 0.00 S ATOM 0 H CYS A 5 1.726 1.964 -1.130 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.926 1.007 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.277 0.421 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.185 2.105 0.654 1.00 0.00 H new ATOM 78 N CYS A 6 -0.941 4.005 -0.699 1.00 0.00 N ATOM 79 CA CYS A 6 -1.718 5.283 -0.762 1.00 0.00 C ATOM 80 C CYS A 6 -1.812 5.822 -2.202 1.00 0.00 C ATOM 81 O CYS A 6 -2.823 6.378 -2.590 1.00 0.00 O ATOM 82 CB CYS A 6 -0.969 6.257 0.150 1.00 0.00 C ATOM 83 SG CYS A 6 -1.885 6.459 1.709 1.00 0.00 S ATOM 0 H CYS A 6 -0.230 3.969 0.031 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.749 5.139 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.035 5.883 0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.856 7.221 -0.345 1.00 0.00 H new ATOM 88 N LYS A 7 -0.782 5.653 -2.997 1.00 0.00 N ATOM 89 CA LYS A 7 -0.837 6.154 -4.409 1.00 0.00 C ATOM 90 C LYS A 7 -1.795 5.303 -5.245 1.00 0.00 C ATOM 91 O LYS A 7 -2.547 5.804 -6.060 1.00 0.00 O ATOM 92 CB LYS A 7 0.575 5.987 -4.974 1.00 0.00 C ATOM 93 CG LYS A 7 1.546 6.912 -4.246 1.00 0.00 C ATOM 94 CD LYS A 7 2.375 7.694 -5.270 1.00 0.00 C ATOM 95 CE LYS A 7 3.133 6.733 -6.194 1.00 0.00 C ATOM 96 NZ LYS A 7 4.069 5.996 -5.302 1.00 0.00 N ATOM 0 H LYS A 7 0.089 5.193 -2.732 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.182 7.188 -4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.898 4.951 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.577 6.212 -6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.996 7.601 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.203 6.330 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.722 8.337 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.081 8.345 -4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.450 6.050 -6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.673 7.276 -6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.799 5.527 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.521 6.664 -4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.542 5.281 -4.761 1.00 0.00 H new ATOM 110 N ASN A 8 -1.741 4.008 -5.073 1.00 0.00 N ATOM 111 CA ASN A 8 -2.615 3.095 -5.878 1.00 0.00 C ATOM 112 C ASN A 8 -4.078 3.160 -5.437 1.00 0.00 C ATOM 113 O ASN A 8 -4.963 2.750 -6.165 1.00 0.00 O ATOM 114 CB ASN A 8 -2.060 1.697 -5.642 1.00 0.00 C ATOM 115 CG ASN A 8 -1.101 1.331 -6.772 1.00 0.00 C ATOM 116 OD1 ASN A 8 -1.500 1.187 -7.910 1.00 0.00 O ATOM 117 ND2 ASN A 8 0.157 1.187 -6.506 1.00 0.00 N ATOM 0 H ASN A 8 -1.127 3.539 -4.407 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.606 3.381 -6.930 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.542 1.657 -4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.875 0.974 -5.594 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.812 0.953 -7.252 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.493 1.308 -5.551 1.00 0.00 H new ATOM 124 N GLY A 9 -4.340 3.657 -4.264 1.00 0.00 N ATOM 125 CA GLY A 9 -5.749 3.742 -3.781 1.00 0.00 C ATOM 126 C GLY A 9 -6.369 2.348 -3.763 1.00 0.00 C ATOM 127 O GLY A 9 -6.029 1.518 -2.939 1.00 0.00 O ATOM 0 H GLY A 9 -3.638 4.010 -3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.776 4.176 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.327 4.400 -4.430 1.00 0.00 H new ATOM 131 N LYS A 10 -7.267 2.079 -4.677 1.00 0.00 N ATOM 132 CA LYS A 10 -7.906 0.724 -4.725 1.00 0.00 C ATOM 133 C LYS A 10 -6.850 -0.354 -4.967 1.00 0.00 C ATOM 134 O LYS A 10 -7.034 -1.502 -4.611 1.00 0.00 O ATOM 135 CB LYS A 10 -8.919 0.767 -5.877 1.00 0.00 C ATOM 136 CG LYS A 10 -10.142 1.612 -5.483 1.00 0.00 C ATOM 137 CD LYS A 10 -10.739 1.103 -4.159 1.00 0.00 C ATOM 138 CE LYS A 10 -11.245 -0.340 -4.315 1.00 0.00 C ATOM 139 NZ LYS A 10 -12.433 -0.252 -5.207 1.00 0.00 N ATOM 0 H LYS A 10 -7.586 2.735 -5.390 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.397 0.480 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.450 1.187 -6.767 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.234 -0.245 -6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.852 2.658 -5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.894 1.565 -6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.985 1.147 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.560 1.751 -3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.476 -0.981 -4.748 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.511 -0.769 -3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.085 -1.034 -4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.917 0.655 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.128 -0.316 -6.199 1.00 0.00 H new ATOM 153 N ARG A 11 -5.741 0.002 -5.546 1.00 0.00 N ATOM 154 CA ARG A 11 -4.664 -1.013 -5.775 1.00 0.00 C ATOM 155 C ARG A 11 -3.709 -1.044 -4.578 1.00 0.00 C ATOM 156 O ARG A 11 -2.882 -1.925 -4.455 1.00 0.00 O ATOM 157 CB ARG A 11 -3.922 -0.567 -7.037 1.00 0.00 C ATOM 158 CG ARG A 11 -4.882 -0.550 -8.229 1.00 0.00 C ATOM 159 CD ARG A 11 -4.279 0.266 -9.375 1.00 0.00 C ATOM 160 NE ARG A 11 -2.895 -0.266 -9.547 1.00 0.00 N ATOM 161 CZ ARG A 11 -2.655 -1.289 -10.337 1.00 0.00 C ATOM 162 NH1 ARG A 11 -3.636 -1.905 -10.949 1.00 0.00 N ATOM 163 NH2 ARG A 11 -1.429 -1.708 -10.494 1.00 0.00 N ATOM 0 H ARG A 11 -5.528 0.945 -5.871 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.075 -2.016 -5.891 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.497 0.425 -6.887 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.091 -1.243 -7.238 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.080 -1.569 -8.562 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.838 -0.121 -7.930 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.861 0.152 -10.289 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.265 1.330 -9.137 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.123 0.171 -9.044 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.597 -1.592 -10.815 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.438 -2.698 -11.560 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.664 -1.242 -10.005 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.235 -2.501 -11.105 1.00 0.00 H new ATOM 177 N GLY A 12 -3.810 -0.079 -3.708 1.00 0.00 N ATOM 178 CA GLY A 12 -2.905 -0.032 -2.529 1.00 0.00 C ATOM 179 C GLY A 12 -3.333 -1.071 -1.491 1.00 0.00 C ATOM 180 O GLY A 12 -2.533 -1.880 -1.065 1.00 0.00 O ATOM 0 H GLY A 12 -4.485 0.683 -3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.878 -0.222 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.924 0.964 -2.086 1.00 0.00 H new ATOM 184 N CYS A 13 -4.579 -1.054 -1.072 1.00 0.00 N ATOM 185 CA CYS A 13 -5.049 -2.043 -0.046 1.00 0.00 C ATOM 186 C CYS A 13 -4.609 -3.463 -0.434 1.00 0.00 C ATOM 187 O CYS A 13 -5.066 -4.019 -1.413 1.00 0.00 O ATOM 188 CB CYS A 13 -6.578 -1.931 -0.031 1.00 0.00 C ATOM 189 SG CYS A 13 -7.102 -0.918 1.373 1.00 0.00 S ATOM 0 H CYS A 13 -5.290 -0.398 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.627 -1.839 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.929 -1.487 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.024 -2.923 0.038 1.00 0.00 H new ATOM 194 N GLY A 14 -3.723 -4.038 0.328 1.00 0.00 N ATOM 195 CA GLY A 14 -3.226 -5.413 0.025 1.00 0.00 C ATOM 196 C GLY A 14 -2.267 -5.854 1.130 1.00 0.00 C ATOM 197 O GLY A 14 -1.835 -5.051 1.941 1.00 0.00 O ATOM 0 H GLY A 14 -3.315 -3.610 1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.063 -6.108 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.719 -5.425 -0.940 1.00 0.00 H new ATOM 201 N ARG A 15 -1.931 -7.120 1.171 1.00 0.00 N ATOM 202 CA ARG A 15 -0.999 -7.633 2.232 1.00 0.00 C ATOM 203 C ARG A 15 0.235 -6.733 2.336 1.00 0.00 C ATOM 204 O ARG A 15 0.629 -6.333 3.416 1.00 0.00 O ATOM 205 CB ARG A 15 -0.580 -9.040 1.776 1.00 0.00 C ATOM 206 CG ARG A 15 -1.816 -9.914 1.529 1.00 0.00 C ATOM 207 CD ARG A 15 -1.383 -11.356 1.256 1.00 0.00 C ATOM 208 NE ARG A 15 -0.427 -11.271 0.102 1.00 0.00 N ATOM 209 CZ ARG A 15 0.866 -11.477 0.260 1.00 0.00 C ATOM 210 NH1 ARG A 15 1.375 -11.702 1.443 1.00 0.00 N ATOM 211 NH2 ARG A 15 1.656 -11.448 -0.776 1.00 0.00 N ATOM 0 H ARG A 15 -2.262 -7.826 0.513 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.479 -7.648 3.211 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.013 -8.972 0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.053 -9.501 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.476 -9.880 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.383 -9.528 0.682 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.905 -11.795 2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.240 -11.984 1.012 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.786 -11.049 -0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.769 -11.720 2.264 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.378 -11.859 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.274 -11.267 -1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.657 -11.607 -0.659 1.00 0.00 H new ATOM 225 N TRP A 16 0.844 -6.416 1.221 1.00 0.00 N ATOM 226 CA TRP A 16 2.056 -5.538 1.255 1.00 0.00 C ATOM 227 C TRP A 16 1.707 -4.197 1.909 1.00 0.00 C ATOM 228 O TRP A 16 2.299 -3.814 2.892 1.00 0.00 O ATOM 229 CB TRP A 16 2.462 -5.336 -0.203 1.00 0.00 C ATOM 230 CG TRP A 16 3.754 -4.594 -0.237 1.00 0.00 C ATOM 231 CD1 TRP A 16 4.975 -5.159 -0.112 1.00 0.00 C ATOM 232 CD2 TRP A 16 3.977 -3.166 -0.387 1.00 0.00 C ATOM 233 NE1 TRP A 16 5.930 -4.169 -0.172 1.00 0.00 N ATOM 234 CE2 TRP A 16 5.370 -2.923 -0.350 1.00 0.00 C ATOM 235 CE3 TRP A 16 3.117 -2.069 -0.557 1.00 0.00 C ATOM 236 CZ2 TRP A 16 5.886 -1.632 -0.468 1.00 0.00 C ATOM 237 CZ3 TRP A 16 3.636 -0.777 -0.683 1.00 0.00 C ATOM 238 CH2 TRP A 16 5.017 -0.559 -0.641 1.00 0.00 C ATOM 0 H TRP A 16 0.557 -6.725 0.292 1.00 0.00 H new ATOM 0 HA TRP A 16 2.867 -5.980 1.834 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.565 -6.298 -0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.692 -4.779 -0.737 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.170 -6.214 0.014 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.933 -4.338 -0.094 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.049 -2.224 -0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.952 -1.467 -0.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.965 0.059 -0.814 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.409 0.442 -0.743 1.00 0.00 H new ATOM 249 N CYS A 17 0.740 -3.493 1.378 1.00 0.00 N ATOM 250 CA CYS A 17 0.342 -2.180 1.986 1.00 0.00 C ATOM 251 C CYS A 17 -0.013 -2.380 3.459 1.00 0.00 C ATOM 252 O CYS A 17 0.428 -1.644 4.318 1.00 0.00 O ATOM 253 CB CYS A 17 -0.888 -1.729 1.196 1.00 0.00 C ATOM 254 SG CYS A 17 -1.758 -0.413 2.090 1.00 0.00 S ATOM 0 H CYS A 17 0.208 -3.767 0.552 1.00 0.00 H new ATOM 0 HA CYS A 17 1.143 -1.442 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.586 -1.372 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.557 -2.575 1.037 1.00 0.00 H new ATOM 259 N ARG A 18 -0.801 -3.373 3.753 1.00 0.00 N ATOM 260 CA ARG A 18 -1.189 -3.636 5.173 1.00 0.00 C ATOM 261 C ARG A 18 0.053 -3.708 6.071 1.00 0.00 C ATOM 262 O ARG A 18 0.017 -3.304 7.222 1.00 0.00 O ATOM 263 CB ARG A 18 -1.893 -4.990 5.137 1.00 0.00 C ATOM 264 CG ARG A 18 -3.077 -4.979 6.099 1.00 0.00 C ATOM 265 CD ARG A 18 -3.464 -6.422 6.400 1.00 0.00 C ATOM 266 NE ARG A 18 -4.304 -6.854 5.245 1.00 0.00 N ATOM 267 CZ ARG A 18 -4.204 -8.075 4.760 1.00 0.00 C ATOM 268 NH1 ARG A 18 -3.376 -8.948 5.299 1.00 0.00 N ATOM 269 NH2 ARG A 18 -4.937 -8.416 3.740 1.00 0.00 N ATOM 0 H ARG A 18 -1.197 -4.019 3.071 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.822 -2.846 5.577 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.236 -5.206 4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.195 -5.781 5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.814 -4.457 7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.919 -4.444 5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.581 -7.053 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.017 -6.494 7.337 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.963 -6.197 4.826 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.804 -8.681 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.307 -9.890 4.915 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.580 -7.741 3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.869 -9.358 3.355 1.00 0.00 H new ATOM 283 N ASP A 19 1.137 -4.245 5.569 1.00 0.00 N ATOM 284 CA ASP A 19 2.372 -4.365 6.409 1.00 0.00 C ATOM 285 C ASP A 19 3.351 -3.205 6.170 1.00 0.00 C ATOM 286 O ASP A 19 4.009 -2.743 7.083 1.00 0.00 O ATOM 287 CB ASP A 19 3.018 -5.686 5.982 1.00 0.00 C ATOM 288 CG ASP A 19 3.188 -6.584 7.199 1.00 0.00 C ATOM 289 OD1 ASP A 19 4.170 -6.427 7.899 1.00 0.00 O ATOM 290 OD2 ASP A 19 2.331 -7.422 7.416 1.00 0.00 O ATOM 0 H ASP A 19 1.222 -4.605 4.618 1.00 0.00 H new ATOM 0 HA ASP A 19 2.122 -4.335 7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.398 -6.182 5.235 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.986 -5.497 5.518 1.00 0.00 H new ATOM 295 N HIS A 20 3.486 -2.764 4.947 1.00 0.00 N ATOM 296 CA HIS A 20 4.464 -1.666 4.631 1.00 0.00 C ATOM 297 C HIS A 20 3.793 -0.284 4.591 1.00 0.00 C ATOM 298 O HIS A 20 4.403 0.721 4.916 1.00 0.00 O ATOM 299 CB HIS A 20 4.996 -2.011 3.231 1.00 0.00 C ATOM 300 CG HIS A 20 5.952 -3.172 3.314 1.00 0.00 C ATOM 301 ND1 HIS A 20 7.274 -3.020 3.708 1.00 0.00 N ATOM 302 CD2 HIS A 20 5.795 -4.509 3.038 1.00 0.00 C ATOM 303 CE1 HIS A 20 7.855 -4.232 3.658 1.00 0.00 C ATOM 304 NE2 HIS A 20 6.996 -5.176 3.255 1.00 0.00 N ATOM 0 H HIS A 20 2.961 -3.115 4.146 1.00 0.00 H new ATOM 0 HA HIS A 20 5.241 -1.608 5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.166 -2.259 2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 20 5.499 -1.145 2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 20 4.878 -4.972 2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 20 8.888 -4.420 3.912 1.00 0.00 H new ATOM 0 HE2 HIS A 20 7.182 -6.171 3.133 1.00 0.00 H new ATOM 312 N SER A 21 2.565 -0.215 4.160 1.00 0.00 N ATOM 313 CA SER A 21 1.875 1.106 4.049 1.00 0.00 C ATOM 314 C SER A 21 1.131 1.482 5.334 1.00 0.00 C ATOM 315 O SER A 21 0.765 0.638 6.136 1.00 0.00 O ATOM 316 CB SER A 21 0.889 0.909 2.903 1.00 0.00 C ATOM 317 OG SER A 21 1.611 0.693 1.695 1.00 0.00 O ATOM 0 H SER A 21 2.004 -1.019 3.878 1.00 0.00 H new ATOM 0 HA SER A 21 2.583 1.917 3.878 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.239 0.059 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.247 1.785 2.805 1.00 0.00 H new ATOM 0 HG SER A 21 1.918 1.553 1.339 1.00 0.00 H new ATOM 323 N ARG A 22 0.889 2.753 5.516 1.00 0.00 N ATOM 324 CA ARG A 22 0.147 3.222 6.725 1.00 0.00 C ATOM 325 C ARG A 22 -1.353 3.237 6.417 1.00 0.00 C ATOM 326 O ARG A 22 -2.162 2.803 7.216 1.00 0.00 O ATOM 327 CB ARG A 22 0.659 4.641 6.999 1.00 0.00 C ATOM 328 CG ARG A 22 2.141 4.597 7.378 1.00 0.00 C ATOM 329 CD ARG A 22 2.281 4.798 8.887 1.00 0.00 C ATOM 330 NE ARG A 22 3.538 4.096 9.256 1.00 0.00 N ATOM 331 CZ ARG A 22 4.704 4.701 9.161 1.00 0.00 C ATOM 332 NH1 ARG A 22 4.801 5.902 8.640 1.00 0.00 N ATOM 333 NH2 ARG A 22 5.775 4.088 9.575 1.00 0.00 N ATOM 0 H ARG A 22 1.175 3.493 4.875 1.00 0.00 H new ATOM 0 HA ARG A 22 0.302 2.576 7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.519 5.264 6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.082 5.096 7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.575 3.641 7.085 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.688 5.373 6.843 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.332 5.857 9.141 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.426 4.383 9.421 1.00 0.00 H new ATOM 0 HE ARG A 22 3.497 3.132 9.587 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.966 6.380 8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.711 6.357 8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.706 3.149 9.968 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.684 4.546 9.507 1.00 0.00 H new ATOM 347 N CYS A 23 -1.730 3.726 5.260 1.00 0.00 N ATOM 348 CA CYS A 23 -3.189 3.744 4.905 1.00 0.00 C ATOM 349 C CYS A 23 -3.666 2.315 4.609 1.00 0.00 C ATOM 350 O CYS A 23 -2.880 1.384 4.593 1.00 0.00 O ATOM 351 CB CYS A 23 -3.368 4.655 3.663 1.00 0.00 C ATOM 352 SG CYS A 23 -1.910 4.623 2.571 1.00 0.00 S ATOM 0 H CYS A 23 -1.102 4.109 4.553 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.784 4.132 5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.246 4.335 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.554 5.678 3.989 1.00 0.00 H new ATOM 357 N CYS A 24 -4.947 2.131 4.393 1.00 0.00 N ATOM 358 CA CYS A 24 -5.492 0.762 4.114 1.00 0.00 C ATOM 359 C CYS A 24 -5.214 -0.174 5.301 1.00 0.00 C ATOM 360 O CYS A 24 -4.994 -1.355 5.129 1.00 0.00 O ATOM 361 CB CYS A 24 -4.759 0.279 2.854 1.00 0.00 C ATOM 362 SG CYS A 24 -5.782 0.607 1.398 1.00 0.00 S ATOM 0 H CYS A 24 -5.644 2.876 4.398 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.572 0.773 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.800 0.789 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.547 -0.787 2.930 1.00 0.00 H new HETATM 367 N NH2 A 25 -5.222 0.310 6.512 1.00 0.00 N TER 370 NH2 A 25