USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 10 CYS SG : rot 124:sc= 2.54 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 1.27 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.0181 K(o=3.3,f=-2.3) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.493 K(o=3.3,f=-2.4) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -170:sc= 0.143 USER MOD Single : A 20 SER OG : rot 172:sc= 0.479 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.892 -1.673 -1.547 1.00 0.00 N ATOM 69 CA TYR A 8 -5.569 -2.159 -1.970 1.00 0.00 C ATOM 70 C TYR A 8 -4.806 -2.738 -0.772 1.00 0.00 C ATOM 71 O TYR A 8 -5.057 -2.327 0.358 1.00 0.00 O ATOM 72 CB TYR A 8 -4.786 -1.007 -2.619 1.00 0.00 C ATOM 73 CG TYR A 8 -5.480 -0.366 -3.806 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.481 0.602 -3.596 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.139 -0.748 -5.117 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.142 1.187 -4.691 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.791 -0.158 -6.217 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.797 0.813 -6.007 1.00 0.00 C ATOM 79 OH TYR A 8 -7.434 1.389 -7.062 1.00 0.00 O ATOM 0 HA TYR A 8 -5.691 -2.956 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.600 -0.241 -1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.814 -1.381 -2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.742 0.896 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.376 -1.495 -5.280 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.914 1.923 -4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.522 -0.448 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.079 1.022 -7.899 1.00 0.00 H new ATOM 89 N VAL A 9 -3.885 -3.688 -0.978 1.00 0.00 N ATOM 90 CA VAL A 9 -3.219 -4.416 0.121 1.00 0.00 C ATOM 91 C VAL A 9 -1.699 -4.498 -0.069 1.00 0.00 C ATOM 92 O VAL A 9 -1.214 -4.714 -1.182 1.00 0.00 O ATOM 93 CB VAL A 9 -3.828 -5.824 0.305 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.346 -6.454 1.612 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.361 -5.813 0.388 1.00 0.00 C ATOM 0 H VAL A 9 -3.578 -3.976 -1.907 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.396 -3.843 1.031 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.507 -6.386 -0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.786 -7.445 1.722 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.259 -6.540 1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.648 -5.827 2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.726 -6.832 0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.675 -5.205 1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.772 -5.394 -0.530 1.00 0.00 H new ATOM 105 N CYS A 10 -0.959 -4.362 1.035 1.00 0.00 N ATOM 106 CA CYS A 10 0.490 -4.531 1.121 1.00 0.00 C ATOM 107 C CYS A 10 0.940 -5.927 0.656 1.00 0.00 C ATOM 108 O CYS A 10 0.357 -6.947 1.030 1.00 0.00 O ATOM 109 CB CYS A 10 0.898 -4.212 2.563 1.00 0.00 C ATOM 110 SG CYS A 10 2.707 -4.186 2.760 1.00 0.00 S ATOM 0 H CYS A 10 -1.376 -4.120 1.934 1.00 0.00 H new ATOM 0 HA CYS A 10 0.997 -3.847 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.486 -3.245 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.469 -4.955 3.235 1.00 0.00 H new ATOM 0 HG CYS A 10 3.074 -3.039 3.250 1.00 0.00 H new ATOM 115 N ALA A 11 2.004 -5.978 -0.144 1.00 0.00 N ATOM 116 CA ALA A 11 2.622 -7.223 -0.599 1.00 0.00 C ATOM 117 C ALA A 11 3.608 -7.817 0.432 1.00 0.00 C ATOM 118 O ALA A 11 4.131 -8.915 0.223 1.00 0.00 O ATOM 119 CB ALA A 11 3.283 -6.962 -1.960 1.00 0.00 C ATOM 0 H ALA A 11 2.468 -5.142 -0.500 1.00 0.00 H new ATOM 0 HA ALA A 11 1.850 -7.984 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.751 -7.879 -2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.527 -6.636 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.040 -6.185 -1.854 1.00 0.00 H new ATOM 125 N LEU A 12 3.875 -7.097 1.532 1.00 0.00 N ATOM 126 CA LEU A 12 4.910 -7.424 2.517 1.00 0.00 C ATOM 127 C LEU A 12 4.306 -7.839 3.872 1.00 0.00 C ATOM 128 O LEU A 12 4.624 -8.914 4.385 1.00 0.00 O ATOM 129 CB LEU A 12 5.875 -6.235 2.686 1.00 0.00 C ATOM 130 CG LEU A 12 6.570 -5.695 1.416 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.740 -4.689 0.606 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.805 -4.927 1.868 1.00 0.00 C ATOM 0 H LEU A 12 3.361 -6.248 1.765 1.00 0.00 H new ATOM 0 HA LEU A 12 5.468 -8.282 2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.321 -5.414 3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.650 -6.528 3.395 1.00 0.00 H new ATOM 0 HG LEU A 12 6.762 -6.562 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.309 -4.366 -0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.813 -5.161 0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.508 -3.825 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.325 -4.529 0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.505 -4.105 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.471 -5.596 2.413 1.00 0.00 H new ATOM 144 N CYS A 13 3.422 -6.995 4.425 1.00 0.00 N ATOM 145 CA CYS A 13 2.709 -7.221 5.701 1.00 0.00 C ATOM 146 C CYS A 13 1.190 -7.505 5.578 1.00 0.00 C ATOM 147 O CYS A 13 0.526 -7.789 6.579 1.00 0.00 O ATOM 148 CB CYS A 13 3.036 -6.111 6.712 1.00 0.00 C ATOM 149 SG CYS A 13 2.293 -4.512 6.277 1.00 0.00 S ATOM 0 H CYS A 13 3.173 -6.108 3.987 1.00 0.00 H new ATOM 0 HA CYS A 13 3.097 -8.163 6.088 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.685 -6.412 7.699 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.118 -5.996 6.780 1.00 0.00 H new ATOM 0 HG CYS A 13 2.348 -4.344 4.989 1.00 0.00 H new ATOM 154 N LEU A 14 0.642 -7.475 4.354 1.00 0.00 N ATOM 155 CA LEU A 14 -0.752 -7.817 4.016 1.00 0.00 C ATOM 156 C LEU A 14 -1.829 -6.946 4.713 1.00 0.00 C ATOM 157 O LEU A 14 -2.981 -7.356 4.878 1.00 0.00 O ATOM 158 CB LEU A 14 -0.969 -9.350 4.077 1.00 0.00 C ATOM 159 CG LEU A 14 -0.414 -10.134 2.867 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.106 -10.045 2.680 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.770 -11.614 3.027 1.00 0.00 C ATOM 0 H LEU A 14 1.182 -7.199 3.534 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.912 -7.533 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.502 -9.733 4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.038 -9.548 4.161 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.871 -9.675 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.400 -10.627 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.395 -9.004 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.605 -10.441 3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.382 -12.175 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.328 -11.997 3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.853 -11.725 3.071 1.00 0.00 H new ATOM 173 N LYS A 15 -1.469 -5.708 5.074 1.00 0.00 N ATOM 174 CA LYS A 15 -2.370 -4.646 5.558 1.00 0.00 C ATOM 175 C LYS A 15 -3.153 -3.980 4.417 1.00 0.00 C ATOM 176 O LYS A 15 -2.582 -3.726 3.356 1.00 0.00 O ATOM 177 CB LYS A 15 -1.510 -3.605 6.280 1.00 0.00 C ATOM 178 CG LYS A 15 -2.345 -2.524 6.984 1.00 0.00 C ATOM 179 CD LYS A 15 -1.489 -1.672 7.931 1.00 0.00 C ATOM 180 CE LYS A 15 -2.353 -0.564 8.547 1.00 0.00 C ATOM 181 NZ LYS A 15 -1.594 0.242 9.539 1.00 0.00 N ATOM 0 H LYS A 15 -0.497 -5.402 5.036 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.110 -5.085 6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.881 -4.107 7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.843 -3.130 5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.811 -1.881 6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.151 -2.996 7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.066 -2.297 8.717 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.652 -1.235 7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.725 0.088 7.757 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.224 -1.008 9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.212 0.980 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.261 -0.376 10.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.777 0.687 9.073 1.00 0.00 H new ATOM 195 N LYS A 16 -4.434 -3.661 4.642 1.00 0.00 N ATOM 196 CA LYS A 16 -5.351 -3.056 3.654 1.00 0.00 C ATOM 197 C LYS A 16 -5.445 -1.524 3.762 1.00 0.00 C ATOM 198 O LYS A 16 -5.320 -0.958 4.848 1.00 0.00 O ATOM 199 CB LYS A 16 -6.716 -3.759 3.758 1.00 0.00 C ATOM 200 CG LYS A 16 -7.678 -3.399 2.615 1.00 0.00 C ATOM 201 CD LYS A 16 -8.893 -4.332 2.634 1.00 0.00 C ATOM 202 CE LYS A 16 -9.799 -4.059 1.431 1.00 0.00 C ATOM 203 NZ LYS A 16 -11.001 -4.934 1.455 1.00 0.00 N ATOM 0 H LYS A 16 -4.880 -3.820 5.545 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.945 -3.216 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.561 -4.838 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.180 -3.497 4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.003 -2.364 2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.163 -3.479 1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.562 -5.370 2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.453 -4.190 3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.107 -3.013 1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.243 -4.225 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.597 -4.728 0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.705 -5.931 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.542 -4.757 2.325 1.00 0.00 H new ATOM 217 N PHE A 17 -5.691 -0.874 2.623 1.00 0.00 N ATOM 218 CA PHE A 17 -5.661 0.576 2.400 1.00 0.00 C ATOM 219 C PHE A 17 -6.784 1.062 1.470 1.00 0.00 C ATOM 220 O PHE A 17 -7.261 0.328 0.601 1.00 0.00 O ATOM 221 CB PHE A 17 -4.296 0.963 1.804 1.00 0.00 C ATOM 222 CG PHE A 17 -3.150 0.760 2.771 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.917 1.714 3.780 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.372 -0.412 2.715 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.928 1.483 4.751 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.381 -0.638 3.685 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.174 0.300 4.710 1.00 0.00 C ATOM 0 H PHE A 17 -5.934 -1.381 1.772 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.817 1.059 3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.116 0.371 0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.323 2.008 1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.499 2.624 3.808 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.536 -1.135 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.749 2.213 5.526 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.778 -1.533 3.643 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.431 0.110 5.470 1.00 0.00 H new ATOM 237 N VAL A 18 -7.172 2.333 1.626 1.00 0.00 N ATOM 238 CA VAL A 18 -8.243 2.995 0.853 1.00 0.00 C ATOM 239 C VAL A 18 -7.858 3.288 -0.607 1.00 0.00 C ATOM 240 O VAL A 18 -8.723 3.265 -1.484 1.00 0.00 O ATOM 241 CB VAL A 18 -8.710 4.270 1.595 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.614 5.339 1.724 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.949 4.907 0.959 1.00 0.00 C ATOM 0 H VAL A 18 -6.740 2.952 2.312 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.076 2.295 0.787 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.964 3.916 2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.011 6.205 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.770 4.929 2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.283 5.642 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.230 5.797 1.522 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.727 5.184 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.773 4.193 0.973 1.00 0.00 H new ATOM 253 N SER A 19 -6.573 3.526 -0.889 1.00 0.00 N ATOM 254 CA SER A 19 -6.056 3.815 -2.235 1.00 0.00 C ATOM 255 C SER A 19 -4.687 3.179 -2.482 1.00 0.00 C ATOM 256 O SER A 19 -3.950 2.850 -1.544 1.00 0.00 O ATOM 257 CB SER A 19 -6.004 5.329 -2.489 1.00 0.00 C ATOM 258 OG SER A 19 -4.802 5.906 -2.010 1.00 0.00 O ATOM 0 H SER A 19 -5.846 3.524 -0.174 1.00 0.00 H new ATOM 0 HA SER A 19 -6.751 3.365 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.098 5.521 -3.558 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.855 5.808 -2.004 1.00 0.00 H new ATOM 0 HG SER A 19 -4.871 6.883 -2.045 1.00 0.00 H new ATOM 264 N SER A 20 -4.308 3.056 -3.757 1.00 0.00 N ATOM 265 CA SER A 20 -2.968 2.609 -4.147 1.00 0.00 C ATOM 266 C SER A 20 -1.882 3.638 -3.785 1.00 0.00 C ATOM 267 O SER A 20 -0.711 3.281 -3.669 1.00 0.00 O ATOM 268 CB SER A 20 -2.942 2.254 -5.636 1.00 0.00 C ATOM 269 OG SER A 20 -3.135 3.405 -6.445 1.00 0.00 O ATOM 0 H SER A 20 -4.920 3.263 -4.546 1.00 0.00 H new ATOM 0 HA SER A 20 -2.735 1.710 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.988 1.788 -5.884 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.720 1.521 -5.851 1.00 0.00 H new ATOM 0 HG SER A 20 -2.985 3.173 -7.385 1.00 0.00 H new ATOM 275 N ILE A 21 -2.240 4.910 -3.557 1.00 0.00 N ATOM 276 CA ILE A 21 -1.316 5.958 -3.092 1.00 0.00 C ATOM 277 C ILE A 21 -0.981 5.740 -1.610 1.00 0.00 C ATOM 278 O ILE A 21 0.197 5.756 -1.242 1.00 0.00 O ATOM 279 CB ILE A 21 -1.888 7.374 -3.378 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.764 7.793 -4.862 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.172 8.451 -2.541 1.00 0.00 C ATOM 282 CD1 ILE A 21 -2.608 6.979 -5.851 1.00 0.00 C ATOM 0 H ILE A 21 -3.194 5.246 -3.692 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.383 5.889 -3.651 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.942 7.306 -3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.045 8.843 -4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.717 7.717 -5.156 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.597 9.429 -2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.302 8.234 -1.481 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.109 8.453 -2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.447 7.354 -6.862 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.315 5.930 -5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.663 7.073 -5.593 1.00 0.00 H new ATOM 294 N ARG A 22 -1.985 5.457 -0.760 1.00 0.00 N ATOM 295 CA ARG A 22 -1.747 5.149 0.666 1.00 0.00 C ATOM 296 C ARG A 22 -0.895 3.888 0.833 1.00 0.00 C ATOM 297 O ARG A 22 -0.014 3.857 1.690 1.00 0.00 O ATOM 298 CB ARG A 22 -3.068 5.007 1.447 1.00 0.00 C ATOM 299 CG ARG A 22 -4.043 6.195 1.395 1.00 0.00 C ATOM 300 CD ARG A 22 -3.431 7.592 1.542 1.00 0.00 C ATOM 301 NE ARG A 22 -2.728 7.774 2.831 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.262 8.099 3.997 1.00 0.00 C ATOM 303 NH1 ARG A 22 -4.542 8.298 4.149 1.00 0.00 N ATOM 304 NH2 ARG A 22 -2.508 8.230 5.051 1.00 0.00 N ATOM 0 H ARG A 22 -2.967 5.435 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.196 5.993 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.589 4.125 1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.824 4.815 2.492 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.578 6.156 0.446 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.783 6.063 2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.732 7.766 0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.218 8.340 1.453 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.718 7.633 2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.171 8.204 3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.914 8.547 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.501 8.082 4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.924 8.481 5.948 1.00 0.00 H new ATOM 318 N LEU A 23 -1.092 2.896 -0.039 1.00 0.00 N ATOM 319 CA LEU A 23 -0.287 1.680 -0.109 1.00 0.00 C ATOM 320 C LEU A 23 1.164 1.988 -0.518 1.00 0.00 C ATOM 321 O LEU A 23 2.085 1.577 0.186 1.00 0.00 O ATOM 322 CB LEU A 23 -0.996 0.696 -1.060 1.00 0.00 C ATOM 323 CG LEU A 23 -0.145 -0.502 -1.507 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.399 -1.326 -0.346 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.978 -1.434 -2.384 1.00 0.00 C ATOM 0 H LEU A 23 -1.838 2.920 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.207 1.216 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.893 0.321 -0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.322 1.241 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 23 0.700 -0.080 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.990 -2.155 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.027 -0.696 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.431 -1.716 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.368 -2.281 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.837 -1.795 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.325 -0.892 -3.264 1.00 0.00 H new ATOM 337 N ARG A 24 1.397 2.752 -1.597 1.00 0.00 N ATOM 338 CA ARG A 24 2.761 3.111 -2.034 1.00 0.00 C ATOM 339 C ARG A 24 3.567 3.767 -0.918 1.00 0.00 C ATOM 340 O ARG A 24 4.707 3.372 -0.683 1.00 0.00 O ATOM 341 CB ARG A 24 2.722 4.086 -3.220 1.00 0.00 C ATOM 342 CG ARG A 24 2.486 3.408 -4.576 1.00 0.00 C ATOM 343 CD ARG A 24 2.405 4.490 -5.660 1.00 0.00 C ATOM 344 NE ARG A 24 1.974 3.952 -6.966 1.00 0.00 N ATOM 345 CZ ARG A 24 0.727 3.795 -7.373 1.00 0.00 C ATOM 346 NH1 ARG A 24 -0.276 3.966 -6.562 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.461 3.457 -8.601 1.00 0.00 N ATOM 0 H ARG A 24 0.658 3.135 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 24 3.240 2.176 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.933 4.819 -3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.663 4.634 -3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.296 2.712 -4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.564 2.827 -4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.708 5.266 -5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.381 4.963 -5.770 1.00 0.00 H new ATOM 0 HE ARG A 24 2.710 3.675 -7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.108 4.227 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.231 3.839 -6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.221 3.309 -9.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.507 3.340 -8.899 1.00 0.00 H new ATOM 361 N SER A 25 2.973 4.747 -0.243 1.00 0.00 N ATOM 362 CA SER A 25 3.623 5.529 0.813 1.00 0.00 C ATOM 363 C SER A 25 3.799 4.750 2.124 1.00 0.00 C ATOM 364 O SER A 25 4.825 4.916 2.784 1.00 0.00 O ATOM 365 CB SER A 25 2.825 6.814 1.044 1.00 0.00 C ATOM 366 OG SER A 25 2.968 7.673 -0.077 1.00 0.00 O ATOM 0 H SER A 25 2.008 5.028 -0.415 1.00 0.00 H new ATOM 0 HA SER A 25 4.632 5.768 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.773 6.577 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.177 7.315 1.946 1.00 0.00 H new ATOM 0 HG SER A 25 2.455 8.494 0.073 1.00 0.00 H new ATOM 372 N HIS A 26 2.878 3.840 2.470 1.00 0.00 N ATOM 373 CA HIS A 26 3.025 2.924 3.615 1.00 0.00 C ATOM 374 C HIS A 26 4.353 2.157 3.561 1.00 0.00 C ATOM 375 O HIS A 26 5.079 2.097 4.554 1.00 0.00 O ATOM 376 CB HIS A 26 1.845 1.935 3.646 1.00 0.00 C ATOM 377 CG HIS A 26 2.129 0.643 4.380 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.106 0.460 5.742 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.483 -0.557 3.818 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.391 -0.824 6.001 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.647 -1.501 4.856 1.00 0.00 N ATOM 0 H HIS A 26 2.003 3.716 1.961 1.00 0.00 H new ATOM 0 HA HIS A 26 3.026 3.523 4.526 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.990 2.423 4.114 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.557 1.700 2.621 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.906 1.179 6.437 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.614 -0.747 2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.413 -1.260 6.989 1.00 0.00 H new ATOM 389 N ILE A 27 4.693 1.610 2.389 1.00 0.00 N ATOM 390 CA ILE A 27 5.907 0.803 2.212 1.00 0.00 C ATOM 391 C ILE A 27 7.154 1.634 2.529 1.00 0.00 C ATOM 392 O ILE A 27 8.087 1.137 3.149 1.00 0.00 O ATOM 393 CB ILE A 27 5.970 0.197 0.792 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.714 -0.631 0.437 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.205 -0.702 0.640 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.615 -0.938 -1.061 1.00 0.00 C ATOM 0 H ILE A 27 4.138 1.713 1.539 1.00 0.00 H new ATOM 0 HA ILE A 27 5.873 -0.029 2.915 1.00 0.00 H new ATOM 0 HB ILE A 27 6.027 1.043 0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.730 -1.567 0.996 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.824 -0.087 0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.230 -1.119 -0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.106 -0.114 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.156 -1.513 1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.715 -1.521 -1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.570 -0.004 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.490 -1.507 -1.374 1.00 0.00 H new ATOM 408 N ARG A 28 7.172 2.920 2.168 1.00 0.00 N ATOM 409 CA ARG A 28 8.328 3.798 2.406 1.00 0.00 C ATOM 410 C ARG A 28 8.450 4.201 3.876 1.00 0.00 C ATOM 411 O ARG A 28 9.558 4.307 4.396 1.00 0.00 O ATOM 412 CB ARG A 28 8.260 5.046 1.514 1.00 0.00 C ATOM 413 CG ARG A 28 7.673 4.840 0.106 1.00 0.00 C ATOM 414 CD ARG A 28 8.307 3.716 -0.727 1.00 0.00 C ATOM 415 NE ARG A 28 7.381 3.267 -1.782 1.00 0.00 N ATOM 416 CZ ARG A 28 7.678 2.672 -2.924 1.00 0.00 C ATOM 417 NH1 ARG A 28 8.899 2.391 -3.276 1.00 0.00 N ATOM 418 NH2 ARG A 28 6.729 2.336 -3.747 1.00 0.00 N ATOM 0 H ARG A 28 6.391 3.383 1.704 1.00 0.00 H new ATOM 0 HA ARG A 28 9.220 3.228 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.665 5.802 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.267 5.449 1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.607 4.636 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.769 5.774 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.235 4.068 -1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.564 2.877 -0.080 1.00 0.00 H new ATOM 0 HE ARG A 28 6.390 3.436 -1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.676 2.631 -2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.079 1.931 -4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.756 2.532 -3.511 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.957 1.877 -4.629 1.00 0.00 H new ATOM 432 N GLU A 29 7.314 4.388 4.548 1.00 0.00 N ATOM 433 CA GLU A 29 7.249 4.784 5.959 1.00 0.00 C ATOM 434 C GLU A 29 7.673 3.664 6.923 1.00 0.00 C ATOM 435 O GLU A 29 8.331 3.964 7.923 1.00 0.00 O ATOM 436 CB GLU A 29 5.827 5.266 6.299 1.00 0.00 C ATOM 437 CG GLU A 29 5.476 6.634 5.691 1.00 0.00 C ATOM 438 CD GLU A 29 6.243 7.783 6.378 1.00 0.00 C ATOM 439 OE1 GLU A 29 5.792 8.268 7.444 1.00 0.00 O ATOM 440 OE2 GLU A 29 7.301 8.214 5.856 1.00 0.00 O ATOM 0 H GLU A 29 6.395 4.267 4.121 1.00 0.00 H new ATOM 0 HA GLU A 29 7.964 5.596 6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.108 4.526 5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.721 5.322 7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.708 6.628 4.626 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.404 6.808 5.782 1.00 0.00 H new ATOM 447 N VAL A 30 7.331 2.395 6.644 1.00 0.00 N ATOM 448 CA VAL A 30 7.575 1.277 7.587 1.00 0.00 C ATOM 449 C VAL A 30 8.447 0.137 7.061 1.00 0.00 C ATOM 450 O VAL A 30 9.127 -0.515 7.855 1.00 0.00 O ATOM 451 CB VAL A 30 6.269 0.706 8.161 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.331 1.808 8.661 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.475 -0.200 7.216 1.00 0.00 C ATOM 0 H VAL A 30 6.883 2.112 5.772 1.00 0.00 H new ATOM 0 HA VAL A 30 8.155 1.751 8.379 1.00 0.00 H new ATOM 0 HB VAL A 30 6.618 0.085 8.986 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.421 1.359 9.058 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.826 2.379 9.446 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.077 2.472 7.835 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.573 -0.549 7.719 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.199 0.359 6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.087 -1.057 6.934 1.00 0.00 H new ATOM 463 N HIS A 31 8.455 -0.106 5.747 1.00 0.00 N ATOM 464 CA HIS A 31 9.297 -1.143 5.121 1.00 0.00 C ATOM 465 C HIS A 31 10.566 -0.555 4.469 1.00 0.00 C ATOM 466 O HIS A 31 11.485 -1.293 4.107 1.00 0.00 O ATOM 467 CB HIS A 31 8.474 -1.986 4.134 1.00 0.00 C ATOM 468 CG HIS A 31 7.214 -2.600 4.704 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.122 -3.413 5.809 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.963 -2.547 4.150 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.853 -3.829 5.928 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.083 -3.314 4.938 1.00 0.00 N ATOM 0 H HIS A 31 7.878 0.409 5.082 1.00 0.00 H new ATOM 0 HA HIS A 31 9.648 -1.805 5.913 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.201 -1.359 3.285 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.107 -2.786 3.749 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.695 -2.005 3.255 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.493 -4.485 6.707 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.083 -3.452 4.795 1.00 0.00 H new ATOM 480 N GLY A 32 10.637 0.775 4.351 1.00 0.00 N ATOM 481 CA GLY A 32 11.821 1.533 3.939 1.00 0.00 C ATOM 482 C GLY A 32 12.267 1.371 2.482 1.00 0.00 C ATOM 483 O GLY A 32 13.453 1.527 2.193 1.00 0.00 O ATOM 0 H GLY A 32 9.837 1.377 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.629 2.590 4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.651 1.245 4.583 1.00 0.00 H new