USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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 Single : A 1 VAL N :NH3+ -151:sc= -0.157 (180deg=-1.41!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.693 K(o=-0.69,f=-4.6!) USER MOD Single : A 10 LYS NZ :NH3+ 144:sc= -0.084 (180deg=-0.777) USER MOD Single : A 20 HIS : no HD1:sc= -0.735 K(o=-0.74,f=-1.7!) USER MOD Single : A 21 SER OG : rot -120:sc= -2.52! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.440 3.186 1.861 1.00 0.00 N ATOM 2 CA VAL A 1 8.536 2.102 1.357 1.00 0.00 C ATOM 3 C VAL A 1 7.076 2.448 1.699 1.00 0.00 C ATOM 4 O VAL A 1 6.808 3.342 2.480 1.00 0.00 O ATOM 5 CB VAL A 1 8.973 0.819 2.093 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.246 -0.399 1.516 1.00 0.00 C ATOM 7 CG2 VAL A 1 10.482 0.607 1.924 1.00 0.00 C ATOM 0 H1 VAL A 1 10.286 3.241 1.258 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.938 4.096 1.836 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.724 2.974 2.839 1.00 0.00 H new ATOM 0 HA VAL A 1 8.601 1.981 0.276 1.00 0.00 H new ATOM 0 HB VAL A 1 8.725 0.930 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.564 -1.297 2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.170 -0.270 1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.485 -0.498 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.783 -0.301 2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.720 0.511 0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.018 1.460 2.341 1.00 0.00 H new HETATM 19 N DAL A 2 6.131 1.742 1.133 1.00 0.00 N HETATM 20 CA DAL A 2 4.695 2.026 1.445 1.00 0.00 C HETATM 21 CB DAL A 2 4.053 0.660 1.680 1.00 0.00 C HETATM 22 C DAL A 2 4.001 2.752 0.288 1.00 0.00 C HETATM 23 O DAL A 2 2.798 2.643 0.122 1.00 0.00 O HETATM 0 HB3 DAL A 2 4.153 0.052 0.781 1.00 0.00 H new HETATM 0 HB2 DAL A 2 4.551 0.162 2.512 1.00 0.00 H new HETATM 0 HB1 DAL A 2 2.997 0.790 1.915 1.00 0.00 H new HETATM 0 HA DAL A 2 4.603 2.680 2.312 1.00 0.00 H new HETATM 0 H DAL A 2 6.469 0.780 1.117 1.00 0.00 H new ATOM 29 N GLU A 3 4.746 3.496 -0.494 1.00 0.00 N ATOM 30 CA GLU A 3 4.166 4.264 -1.651 1.00 0.00 C ATOM 31 C GLU A 3 3.008 3.526 -2.350 1.00 0.00 C ATOM 32 O GLU A 3 1.903 4.026 -2.405 1.00 0.00 O ATOM 33 CB GLU A 3 5.335 4.470 -2.638 1.00 0.00 C ATOM 34 CG GLU A 3 6.253 3.235 -2.648 1.00 0.00 C ATOM 35 CD GLU A 3 6.567 2.812 -4.082 1.00 0.00 C ATOM 36 OE1 GLU A 3 5.695 2.915 -4.926 1.00 0.00 O ATOM 37 OE2 GLU A 3 7.676 2.384 -4.313 1.00 0.00 O ATOM 0 H GLU A 3 5.753 3.608 -0.379 1.00 0.00 H new ATOM 0 HA GLU A 3 3.738 5.201 -1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.946 4.650 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.907 5.354 -2.355 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.179 3.459 -2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.772 2.413 -2.117 1.00 0.00 H new ATOM 44 N ARG A 4 3.268 2.371 -2.912 1.00 0.00 N ATOM 45 CA ARG A 4 2.206 1.608 -3.663 1.00 0.00 C ATOM 46 C ARG A 4 0.850 1.627 -2.950 1.00 0.00 C ATOM 47 O ARG A 4 -0.181 1.679 -3.589 1.00 0.00 O ATOM 48 CB ARG A 4 2.706 0.161 -3.753 1.00 0.00 C ATOM 49 CG ARG A 4 4.002 0.092 -4.550 1.00 0.00 C ATOM 50 CD ARG A 4 3.678 0.177 -6.044 1.00 0.00 C ATOM 51 NE ARG A 4 4.617 1.198 -6.602 1.00 0.00 N ATOM 52 CZ ARG A 4 4.862 1.247 -7.894 1.00 0.00 C ATOM 53 NH1 ARG A 4 4.227 0.453 -8.728 1.00 0.00 N ATOM 54 NH2 ARG A 4 5.730 2.111 -8.354 1.00 0.00 N ATOM 0 H ARG A 4 4.180 1.914 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 4 2.049 2.067 -4.639 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.867 -0.237 -2.751 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.948 -0.463 -4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.664 0.909 -4.262 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.528 -0.837 -4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.815 -0.789 -6.530 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.640 0.470 -6.204 1.00 0.00 H new ATOM 0 HE ARG A 4 5.072 1.862 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.536 -0.210 -8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.425 0.500 -9.727 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.212 2.741 -7.712 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.925 2.155 -9.354 1.00 0.00 H new ATOM 68 N CYS A 5 0.837 1.563 -1.647 1.00 0.00 N ATOM 69 CA CYS A 5 -0.461 1.552 -0.909 1.00 0.00 C ATOM 70 C CYS A 5 -1.255 2.850 -1.140 1.00 0.00 C ATOM 71 O CYS A 5 -2.142 2.899 -1.973 1.00 0.00 O ATOM 72 CB CYS A 5 -0.083 1.413 0.562 1.00 0.00 C ATOM 73 SG CYS A 5 -1.588 1.480 1.561 1.00 0.00 S ATOM 0 H CYS A 5 1.669 1.518 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.103 0.740 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.439 0.471 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.599 2.212 0.853 1.00 0.00 H new ATOM 78 N CYS A 6 -0.954 3.888 -0.400 1.00 0.00 N ATOM 79 CA CYS A 6 -1.699 5.177 -0.555 1.00 0.00 C ATOM 80 C CYS A 6 -1.632 5.700 -1.999 1.00 0.00 C ATOM 81 O CYS A 6 -2.480 6.465 -2.421 1.00 0.00 O ATOM 82 CB CYS A 6 -0.998 6.149 0.400 1.00 0.00 C ATOM 83 SG CYS A 6 -2.000 6.350 1.897 1.00 0.00 S ATOM 0 H CYS A 6 -0.220 3.899 0.309 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.759 5.057 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.009 5.772 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.854 7.114 -0.087 1.00 0.00 H new ATOM 88 N LYS A 7 -0.641 5.311 -2.763 1.00 0.00 N ATOM 89 CA LYS A 7 -0.543 5.813 -4.174 1.00 0.00 C ATOM 90 C LYS A 7 -1.572 5.138 -5.077 1.00 0.00 C ATOM 91 O LYS A 7 -2.311 5.788 -5.789 1.00 0.00 O ATOM 92 CB LYS A 7 0.858 5.429 -4.653 1.00 0.00 C ATOM 93 CG LYS A 7 1.891 6.369 -4.033 1.00 0.00 C ATOM 94 CD LYS A 7 2.204 7.515 -5.001 1.00 0.00 C ATOM 95 CE LYS A 7 2.897 6.945 -6.243 1.00 0.00 C ATOM 96 NZ LYS A 7 2.985 8.077 -7.204 1.00 0.00 N ATOM 0 H LYS A 7 0.101 4.672 -2.476 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.727 6.887 -4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.078 4.398 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.909 5.484 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.512 6.769 -3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.803 5.819 -3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.286 8.029 -5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.845 8.252 -4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.887 6.560 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.328 6.116 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.450 7.756 -8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.028 8.419 -7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.539 8.849 -6.781 1.00 0.00 H new ATOM 110 N ASN A 8 -1.591 3.836 -5.079 1.00 0.00 N ATOM 111 CA ASN A 8 -2.536 3.100 -5.971 1.00 0.00 C ATOM 112 C ASN A 8 -3.962 3.092 -5.424 1.00 0.00 C ATOM 113 O ASN A 8 -4.894 2.750 -6.130 1.00 0.00 O ATOM 114 CB ASN A 8 -1.981 1.682 -6.041 1.00 0.00 C ATOM 115 CG ASN A 8 -1.193 1.510 -7.332 1.00 0.00 C ATOM 116 OD1 ASN A 8 -1.744 1.543 -8.414 1.00 0.00 O ATOM 117 ND2 ASN A 8 0.085 1.328 -7.255 1.00 0.00 N ATOM 0 H ASN A 8 -0.993 3.246 -4.501 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.604 3.576 -6.949 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.339 1.488 -5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.795 0.959 -6.000 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.636 1.211 -8.106 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.542 1.301 -6.344 1.00 0.00 H new ATOM 124 N GLY A 9 -4.142 3.455 -4.186 1.00 0.00 N ATOM 125 CA GLY A 9 -5.515 3.461 -3.603 1.00 0.00 C ATOM 126 C GLY A 9 -6.094 2.045 -3.664 1.00 0.00 C ATOM 127 O GLY A 9 -5.616 1.139 -3.004 1.00 0.00 O ATOM 0 H GLY A 9 -3.399 3.748 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.483 3.810 -2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.154 4.152 -4.153 1.00 0.00 H new ATOM 131 N LYS A 10 -7.103 1.844 -4.476 1.00 0.00 N ATOM 132 CA LYS A 10 -7.712 0.482 -4.609 1.00 0.00 C ATOM 133 C LYS A 10 -6.655 -0.535 -5.041 1.00 0.00 C ATOM 134 O LYS A 10 -6.730 -1.705 -4.712 1.00 0.00 O ATOM 135 CB LYS A 10 -8.798 0.615 -5.683 1.00 0.00 C ATOM 136 CG LYS A 10 -10.037 1.283 -5.077 1.00 0.00 C ATOM 137 CD LYS A 10 -10.484 2.458 -5.961 1.00 0.00 C ATOM 138 CE LYS A 10 -11.793 2.098 -6.687 1.00 0.00 C ATOM 139 NZ LYS A 10 -12.829 1.990 -5.619 1.00 0.00 N ATOM 0 H LYS A 10 -7.533 2.566 -5.054 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.124 0.132 -3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.426 1.206 -6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.057 -0.368 -6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.845 0.557 -4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.814 1.638 -4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.630 3.349 -5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.707 2.693 -6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.060 2.863 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.693 1.160 -7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.737 2.349 -5.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.937 0.994 -5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.537 2.552 -4.794 1.00 0.00 H new ATOM 153 N ARG A 11 -5.670 -0.092 -5.763 1.00 0.00 N ATOM 154 CA ARG A 11 -4.593 -1.027 -6.215 1.00 0.00 C ATOM 155 C ARG A 11 -3.499 -1.141 -5.142 1.00 0.00 C ATOM 156 O ARG A 11 -2.646 -2.007 -5.200 1.00 0.00 O ATOM 157 CB ARG A 11 -4.014 -0.414 -7.494 1.00 0.00 C ATOM 158 CG ARG A 11 -5.124 -0.203 -8.530 1.00 0.00 C ATOM 159 CD ARG A 11 -4.646 0.800 -9.591 1.00 0.00 C ATOM 160 NE ARG A 11 -4.689 2.143 -8.926 1.00 0.00 N ATOM 161 CZ ARG A 11 -4.284 3.220 -9.567 1.00 0.00 C ATOM 162 NH1 ARG A 11 -3.801 3.132 -10.790 1.00 0.00 N ATOM 163 NH2 ARG A 11 -4.359 4.387 -8.977 1.00 0.00 N ATOM 0 H ARG A 11 -5.558 0.876 -6.063 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.983 -2.030 -6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.535 0.538 -7.265 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.244 -1.068 -7.903 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.383 -1.152 -9.001 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.026 0.168 -8.043 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.637 0.562 -9.929 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.290 0.777 -10.470 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.035 2.223 -7.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.738 2.223 -11.249 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.490 3.972 -11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.729 4.456 -8.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.048 5.226 -9.466 1.00 0.00 H new ATOM 177 N GLY A 12 -3.515 -0.265 -4.180 1.00 0.00 N ATOM 178 CA GLY A 12 -2.484 -0.295 -3.100 1.00 0.00 C ATOM 179 C GLY A 12 -3.072 -0.865 -1.803 1.00 0.00 C ATOM 180 O GLY A 12 -2.351 -1.131 -0.864 1.00 0.00 O ATOM 0 H GLY A 12 -4.205 0.481 -4.092 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.636 -0.901 -3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.107 0.712 -2.922 1.00 0.00 H new ATOM 184 N CYS A 13 -4.365 -1.053 -1.726 1.00 0.00 N ATOM 185 CA CYS A 13 -4.972 -1.602 -0.468 1.00 0.00 C ATOM 186 C CYS A 13 -4.756 -3.123 -0.374 1.00 0.00 C ATOM 187 O CYS A 13 -5.685 -3.880 -0.152 1.00 0.00 O ATOM 188 CB CYS A 13 -6.468 -1.269 -0.561 1.00 0.00 C ATOM 189 SG CYS A 13 -7.009 -0.427 0.952 1.00 0.00 S ATOM 0 H CYS A 13 -5.027 -0.852 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.515 -1.171 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.655 -0.634 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.045 -2.183 -0.705 1.00 0.00 H new ATOM 194 N GLY A 14 -3.541 -3.578 -0.525 1.00 0.00 N ATOM 195 CA GLY A 14 -3.269 -5.045 -0.439 1.00 0.00 C ATOM 196 C GLY A 14 -2.484 -5.358 0.834 1.00 0.00 C ATOM 197 O GLY A 14 -2.112 -4.467 1.577 1.00 0.00 O ATOM 0 H GLY A 14 -2.722 -2.997 -0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.208 -5.598 -0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.705 -5.370 -1.313 1.00 0.00 H new ATOM 201 N ARG A 15 -2.234 -6.619 1.092 1.00 0.00 N ATOM 202 CA ARG A 15 -1.473 -7.013 2.326 1.00 0.00 C ATOM 203 C ARG A 15 -0.122 -6.297 2.382 1.00 0.00 C ATOM 204 O ARG A 15 0.307 -5.875 3.439 1.00 0.00 O ATOM 205 CB ARG A 15 -1.286 -8.541 2.251 1.00 0.00 C ATOM 206 CG ARG A 15 -0.682 -8.956 0.897 1.00 0.00 C ATOM 207 CD ARG A 15 -1.331 -10.260 0.410 1.00 0.00 C ATOM 208 NE ARG A 15 -2.731 -9.879 0.045 1.00 0.00 N ATOM 209 CZ ARG A 15 -3.071 -9.622 -1.209 1.00 0.00 C ATOM 210 NH1 ARG A 15 -2.175 -9.671 -2.177 1.00 0.00 N ATOM 211 NH2 ARG A 15 -4.314 -9.304 -1.486 1.00 0.00 N ATOM 0 H ARG A 15 -2.524 -7.397 0.500 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.013 -6.730 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.635 -8.872 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.247 -9.036 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.838 -8.166 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.395 -9.091 0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.797 -10.671 -0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.319 -11.022 1.189 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.438 -9.816 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.206 -9.909 -1.964 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.451 -9.471 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.007 -9.257 -0.739 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.587 -9.104 -2.448 1.00 0.00 H new ATOM 225 N TRP A 16 0.553 -6.138 1.268 1.00 0.00 N ATOM 226 CA TRP A 16 1.866 -5.426 1.303 1.00 0.00 C ATOM 227 C TRP A 16 1.667 -4.059 1.952 1.00 0.00 C ATOM 228 O TRP A 16 2.342 -3.704 2.895 1.00 0.00 O ATOM 229 CB TRP A 16 2.306 -5.264 -0.150 1.00 0.00 C ATOM 230 CG TRP A 16 3.637 -4.605 -0.163 1.00 0.00 C ATOM 231 CD1 TRP A 16 4.808 -5.236 0.057 1.00 0.00 C ATOM 232 CD2 TRP A 16 3.959 -3.204 -0.384 1.00 0.00 C ATOM 233 NE1 TRP A 16 5.829 -4.317 -0.012 1.00 0.00 N ATOM 234 CE2 TRP A 16 5.359 -3.048 -0.289 1.00 0.00 C ATOM 235 CE3 TRP A 16 3.181 -2.068 -0.657 1.00 0.00 C ATOM 236 CZ2 TRP A 16 5.967 -1.800 -0.462 1.00 0.00 C ATOM 237 CZ3 TRP A 16 3.791 -0.816 -0.830 1.00 0.00 C ATOM 238 CH2 TRP A 16 5.179 -0.687 -0.738 1.00 0.00 C ATOM 0 H TRP A 16 0.255 -6.466 0.349 1.00 0.00 H new ATOM 0 HA TRP A 16 2.616 -5.972 1.875 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.358 -6.235 -0.642 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.581 -4.666 -0.702 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.925 -6.291 0.255 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.814 -4.545 0.125 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.108 -2.158 -0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.039 -1.701 -0.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.184 0.053 -1.036 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.641 0.278 -0.881 1.00 0.00 H new ATOM 249 N CYS A 17 0.716 -3.308 1.468 1.00 0.00 N ATOM 250 CA CYS A 17 0.434 -1.977 2.075 1.00 0.00 C ATOM 251 C CYS A 17 0.103 -2.185 3.552 1.00 0.00 C ATOM 252 O CYS A 17 0.631 -1.521 4.417 1.00 0.00 O ATOM 253 CB CYS A 17 -0.785 -1.447 1.322 1.00 0.00 C ATOM 254 SG CYS A 17 -1.739 -0.348 2.400 1.00 0.00 S ATOM 0 H CYS A 17 0.122 -3.559 0.678 1.00 0.00 H new ATOM 0 HA CYS A 17 1.272 -1.284 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.467 -0.910 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.408 -2.277 0.990 1.00 0.00 H new ATOM 259 N ARG A 18 -0.764 -3.119 3.833 1.00 0.00 N ATOM 260 CA ARG A 18 -1.139 -3.407 5.248 1.00 0.00 C ATOM 261 C ARG A 18 0.113 -3.569 6.125 1.00 0.00 C ATOM 262 O ARG A 18 0.132 -3.152 7.268 1.00 0.00 O ATOM 263 CB ARG A 18 -1.918 -4.721 5.183 1.00 0.00 C ATOM 264 CG ARG A 18 -3.395 -4.434 5.429 1.00 0.00 C ATOM 265 CD ARG A 18 -4.224 -5.615 4.928 1.00 0.00 C ATOM 266 NE ARG A 18 -4.825 -5.166 3.634 1.00 0.00 N ATOM 267 CZ ARG A 18 -5.958 -4.494 3.613 1.00 0.00 C ATOM 268 NH1 ARG A 18 -6.566 -4.182 4.736 1.00 0.00 N ATOM 269 NH2 ARG A 18 -6.483 -4.145 2.471 1.00 0.00 N ATOM 0 H ARG A 18 -1.233 -3.700 3.138 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.722 -2.598 5.689 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.783 -5.191 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.541 -5.420 5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.575 -4.272 6.492 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.692 -3.521 4.913 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.601 -6.498 4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.998 -5.884 5.647 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.352 -5.383 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.161 -4.460 5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.443 -3.662 4.714 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.016 -4.392 1.598 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.360 -3.625 2.451 1.00 0.00 H new ATOM 283 N ASP A 19 1.150 -4.191 5.610 1.00 0.00 N ATOM 284 CA ASP A 19 2.392 -4.395 6.421 1.00 0.00 C ATOM 285 C ASP A 19 3.450 -3.310 6.151 1.00 0.00 C ATOM 286 O ASP A 19 4.217 -2.964 7.030 1.00 0.00 O ATOM 287 CB ASP A 19 2.937 -5.761 5.992 1.00 0.00 C ATOM 288 CG ASP A 19 4.089 -6.154 6.912 1.00 0.00 C ATOM 289 OD1 ASP A 19 3.824 -6.487 8.049 1.00 0.00 O ATOM 290 OD2 ASP A 19 5.220 -6.114 6.466 1.00 0.00 O ATOM 0 H ASP A 19 1.188 -4.566 4.662 1.00 0.00 H new ATOM 0 HA ASP A 19 2.164 -4.341 7.486 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.148 -6.511 6.037 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.279 -5.721 4.958 1.00 0.00 H new ATOM 295 N HIS A 20 3.532 -2.800 4.949 1.00 0.00 N ATOM 296 CA HIS A 20 4.582 -1.767 4.640 1.00 0.00 C ATOM 297 C HIS A 20 4.016 -0.346 4.623 1.00 0.00 C ATOM 298 O HIS A 20 4.766 0.611 4.607 1.00 0.00 O ATOM 299 CB HIS A 20 5.101 -2.123 3.239 1.00 0.00 C ATOM 300 CG HIS A 20 6.216 -3.121 3.352 1.00 0.00 C ATOM 301 ND1 HIS A 20 7.511 -2.754 3.694 1.00 0.00 N ATOM 302 CD2 HIS A 20 6.247 -4.481 3.173 1.00 0.00 C ATOM 303 CE1 HIS A 20 8.257 -3.875 3.705 1.00 0.00 C ATOM 304 NE2 HIS A 20 7.535 -4.955 3.396 1.00 0.00 N ATOM 0 H HIS A 20 2.924 -3.048 4.168 1.00 0.00 H new ATOM 0 HA HIS A 20 5.359 -1.778 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.292 -2.534 2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 20 5.454 -1.225 2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 20 5.399 -5.091 2.900 1.00 0.00 H new ATOM 0 HE1 HIS A 20 9.312 -3.898 3.936 1.00 0.00 H new ATOM 0 HE2 HIS A 20 7.859 -5.920 3.336 1.00 0.00 H new ATOM 312 N SER A 21 2.725 -0.181 4.594 1.00 0.00 N ATOM 313 CA SER A 21 2.158 1.195 4.546 1.00 0.00 C ATOM 314 C SER A 21 1.350 1.504 5.809 1.00 0.00 C ATOM 315 O SER A 21 1.002 0.621 6.574 1.00 0.00 O ATOM 316 CB SER A 21 1.254 1.206 3.313 1.00 0.00 C ATOM 317 OG SER A 21 1.247 2.519 2.752 1.00 0.00 O ATOM 0 H SER A 21 2.039 -0.936 4.601 1.00 0.00 H new ATOM 0 HA SER A 21 2.940 1.952 4.492 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.611 0.485 2.578 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.242 0.908 3.586 1.00 0.00 H new ATOM 0 HG SER A 21 0.333 2.872 2.756 1.00 0.00 H new ATOM 323 N ARG A 22 1.048 2.755 6.025 1.00 0.00 N ATOM 324 CA ARG A 22 0.256 3.150 7.231 1.00 0.00 C ATOM 325 C ARG A 22 -1.229 3.286 6.877 1.00 0.00 C ATOM 326 O ARG A 22 -2.087 3.204 7.739 1.00 0.00 O ATOM 327 CB ARG A 22 0.831 4.501 7.660 1.00 0.00 C ATOM 328 CG ARG A 22 2.299 4.333 8.062 1.00 0.00 C ATOM 329 CD ARG A 22 3.192 5.195 7.160 1.00 0.00 C ATOM 330 NE ARG A 22 4.566 5.052 7.729 1.00 0.00 N ATOM 331 CZ ARG A 22 5.214 6.083 8.239 1.00 0.00 C ATOM 332 NH1 ARG A 22 4.648 7.270 8.324 1.00 0.00 N ATOM 333 NH2 ARG A 22 6.430 5.914 8.686 1.00 0.00 N ATOM 0 H ARG A 22 1.316 3.527 5.415 1.00 0.00 H new ATOM 0 HA ARG A 22 0.323 2.407 8.026 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.747 5.218 6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.258 4.902 8.496 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.434 4.622 9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.589 3.285 7.981 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.155 4.854 6.126 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.869 6.236 7.164 1.00 0.00 H new ATOM 0 HE ARG A 22 5.014 4.136 7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.693 7.404 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.165 8.054 8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.868 4.994 8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.942 6.702 9.082 1.00 0.00 H new ATOM 347 N CYS A 23 -1.550 3.481 5.622 1.00 0.00 N ATOM 348 CA CYS A 23 -2.991 3.602 5.236 1.00 0.00 C ATOM 349 C CYS A 23 -3.496 2.277 4.660 1.00 0.00 C ATOM 350 O CYS A 23 -2.737 1.346 4.479 1.00 0.00 O ATOM 351 CB CYS A 23 -3.085 4.741 4.203 1.00 0.00 C ATOM 352 SG CYS A 23 -1.800 4.615 2.928 1.00 0.00 S ATOM 0 H CYS A 23 -0.884 3.561 4.854 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.617 3.829 6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.067 4.721 3.730 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.996 5.700 4.713 1.00 0.00 H new ATOM 357 N CYS A 24 -4.777 2.180 4.383 1.00 0.00 N ATOM 358 CA CYS A 24 -5.355 0.912 3.825 1.00 0.00 C ATOM 359 C CYS A 24 -5.108 -0.265 4.782 1.00 0.00 C ATOM 360 O CYS A 24 -4.958 -1.396 4.356 1.00 0.00 O ATOM 361 CB CYS A 24 -4.643 0.676 2.489 1.00 0.00 C ATOM 362 SG CYS A 24 -5.750 1.142 1.136 1.00 0.00 S ATOM 0 H CYS A 24 -5.453 2.932 4.521 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.434 0.992 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.726 1.263 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.356 -0.371 2.396 1.00 0.00 H new HETATM 367 N NH2 A 25 -5.065 -0.051 6.065 1.00 0.00 N TER 370 NH2 A 25