USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -150:sc= -0.529 USER MOD Single : A 20 CYS SG : rot -110:sc= 1.11 USER MOD Single : A 25 HIS : no HE2:sc= -4.48! C(o=-4.5!,f=-9.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.069 -7.030 0.595 1.00 0.00 N ATOM 92 CA ILE A 6 -3.107 -7.696 -0.274 1.00 0.00 C ATOM 93 C ILE A 6 -1.747 -7.008 -0.217 1.00 0.00 C ATOM 94 O ILE A 6 -1.650 -5.788 -0.350 1.00 0.00 O ATOM 95 CB ILE A 6 -3.597 -7.721 -1.734 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.037 -8.230 -1.803 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.681 -8.589 -2.585 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.723 -7.931 -3.119 1.00 0.00 C ATOM 0 HA ILE A 6 -3.008 -8.720 0.087 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.572 -6.705 -2.128 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.041 -9.307 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.612 -7.781 -0.993 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.040 -8.597 -3.614 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.669 -8.186 -2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.677 -9.606 -2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.741 -8.321 -3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.751 -6.853 -3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.172 -8.403 -3.932 1.00 0.00 H new ATOM 110 N LEU A 7 -0.699 -7.801 -0.019 1.00 0.00 N ATOM 111 CA LEU A 7 0.659 -7.273 0.055 1.00 0.00 C ATOM 112 C LEU A 7 1.005 -6.488 -1.206 1.00 0.00 C ATOM 113 O LEU A 7 0.647 -6.886 -2.314 1.00 0.00 O ATOM 114 CB LEU A 7 1.659 -8.413 0.249 1.00 0.00 C ATOM 115 CG LEU A 7 1.460 -9.240 1.521 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.500 -10.348 1.603 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.526 -8.350 2.755 1.00 0.00 C ATOM 0 H LEU A 7 -0.764 -8.813 0.093 1.00 0.00 H new ATOM 0 HA LEU A 7 0.716 -6.598 0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.599 -9.079 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.666 -7.995 0.259 1.00 0.00 H new ATOM 0 HG LEU A 7 0.472 -9.698 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.344 -10.927 2.514 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.404 -11.002 0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.498 -9.910 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.382 -8.957 3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.500 -7.862 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.743 -7.593 2.700 1.00 0.00 H new ATOM 129 N LEU A 8 1.704 -5.370 -1.032 1.00 0.00 N ATOM 130 CA LEU A 8 2.096 -4.534 -2.162 1.00 0.00 C ATOM 131 C LEU A 8 3.285 -3.652 -1.800 1.00 0.00 C ATOM 132 O LEU A 8 3.175 -2.768 -0.952 1.00 0.00 O ATOM 133 CB LEU A 8 0.918 -3.668 -2.615 1.00 0.00 C ATOM 134 CG LEU A 8 0.760 -3.532 -4.132 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.402 -4.379 -4.628 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.564 -2.074 -4.522 1.00 0.00 C ATOM 0 H LEU A 8 2.010 -5.023 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 8 2.392 -5.189 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.001 -4.088 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.032 -2.672 -2.186 1.00 0.00 H new ATOM 0 HG LEU A 8 1.673 -3.893 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.498 -4.269 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.219 -5.426 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.323 -4.050 -4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.454 -1.998 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.332 -1.685 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.430 -1.493 -4.204 1.00 0.00 H new ATOM 148 N GLU A 9 4.420 -3.904 -2.448 1.00 0.00 N ATOM 149 CA GLU A 9 5.636 -3.137 -2.196 1.00 0.00 C ATOM 150 C GLU A 9 5.848 -2.075 -3.270 1.00 0.00 C ATOM 151 O GLU A 9 5.806 -2.371 -4.464 1.00 0.00 O ATOM 152 CB GLU A 9 6.846 -4.071 -2.143 1.00 0.00 C ATOM 153 CG GLU A 9 7.087 -4.827 -3.440 1.00 0.00 C ATOM 154 CD GLU A 9 7.092 -6.331 -3.248 1.00 0.00 C ATOM 155 OE1 GLU A 9 8.150 -6.879 -2.873 1.00 0.00 O ATOM 156 OE2 GLU A 9 6.037 -6.962 -3.474 1.00 0.00 O ATOM 0 H GLU A 9 4.522 -4.635 -3.152 1.00 0.00 H new ATOM 0 HA GLU A 9 5.525 -2.635 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.735 -3.488 -1.901 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.706 -4.788 -1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.314 -4.559 -4.161 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.041 -4.516 -3.865 1.00 0.00 H new ATOM 163 N CYS A 10 6.070 -0.836 -2.839 1.00 0.00 N ATOM 164 CA CYS A 10 6.281 0.267 -3.770 1.00 0.00 C ATOM 165 C CYS A 10 7.081 1.392 -3.114 1.00 0.00 C ATOM 166 O CYS A 10 7.260 1.411 -1.897 1.00 0.00 O ATOM 167 CB CYS A 10 4.938 0.809 -4.277 1.00 0.00 C ATOM 168 SG CYS A 10 3.476 0.000 -3.544 1.00 0.00 S ATOM 0 H CYS A 10 6.108 -0.572 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 10 6.851 -0.116 -4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.889 1.878 -4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.898 0.693 -5.360 1.00 0.00 H new ATOM 173 N LYS A 11 7.555 2.327 -3.933 1.00 0.00 N ATOM 174 CA LYS A 11 8.331 3.456 -3.435 1.00 0.00 C ATOM 175 C LYS A 11 7.415 4.617 -3.057 1.00 0.00 C ATOM 176 O LYS A 11 7.295 4.968 -1.883 1.00 0.00 O ATOM 177 CB LYS A 11 9.342 3.912 -4.489 1.00 0.00 C ATOM 178 CG LYS A 11 10.475 4.754 -3.924 1.00 0.00 C ATOM 179 CD LYS A 11 11.361 3.942 -2.992 1.00 0.00 C ATOM 180 CE LYS A 11 12.829 4.290 -3.175 1.00 0.00 C ATOM 181 NZ LYS A 11 13.151 5.641 -2.638 1.00 0.00 N ATOM 0 H LYS A 11 7.415 2.324 -4.943 1.00 0.00 H new ATOM 0 HA LYS A 11 8.868 3.132 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.763 3.034 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.821 4.486 -5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.075 5.154 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.062 5.606 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.069 4.126 -1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.212 2.879 -3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.444 3.544 -2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.082 4.251 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.162 5.840 -2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.583 6.357 -3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.934 5.671 -1.621 1.00 0.00 H new ATOM 195 N LYS A 12 6.766 5.203 -4.058 1.00 0.00 N ATOM 196 CA LYS A 12 5.855 6.318 -3.829 1.00 0.00 C ATOM 197 C LYS A 12 4.514 5.812 -3.313 1.00 0.00 C ATOM 198 O LYS A 12 3.914 4.910 -3.897 1.00 0.00 O ATOM 199 CB LYS A 12 5.654 7.115 -5.120 1.00 0.00 C ATOM 200 CG LYS A 12 4.730 8.311 -4.958 1.00 0.00 C ATOM 201 CD LYS A 12 5.046 9.399 -5.971 1.00 0.00 C ATOM 202 CE LYS A 12 4.669 10.775 -5.444 1.00 0.00 C ATOM 203 NZ LYS A 12 5.712 11.326 -4.535 1.00 0.00 N ATOM 0 H LYS A 12 6.854 4.924 -5.035 1.00 0.00 H new ATOM 0 HA LYS A 12 6.295 6.973 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.623 7.461 -5.478 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.248 6.454 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.695 7.991 -5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.826 8.712 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.109 9.378 -6.210 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.507 9.203 -6.898 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.521 11.456 -6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.720 10.712 -4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.418 12.265 -4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.836 10.689 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.612 11.410 -5.050 1.00 0.00 H new ATOM 217 N ASP A 13 4.050 6.389 -2.208 1.00 0.00 N ATOM 218 CA ASP A 13 2.784 5.982 -1.612 1.00 0.00 C ATOM 219 C ASP A 13 1.649 6.035 -2.625 1.00 0.00 C ATOM 220 O ASP A 13 0.739 5.204 -2.594 1.00 0.00 O ATOM 221 CB ASP A 13 2.450 6.851 -0.398 1.00 0.00 C ATOM 222 CG ASP A 13 3.594 6.922 0.595 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.734 7.200 0.168 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.349 6.700 1.799 1.00 0.00 O ATOM 0 H ASP A 13 4.531 7.138 -1.709 1.00 0.00 H new ATOM 0 HA ASP A 13 2.895 4.949 -1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.200 7.858 -0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.566 6.452 0.099 1.00 0.00 H new ATOM 229 N SER A 14 1.710 7.008 -3.524 1.00 0.00 N ATOM 230 CA SER A 14 0.693 7.168 -4.556 1.00 0.00 C ATOM 231 C SER A 14 0.491 5.867 -5.329 1.00 0.00 C ATOM 232 O SER A 14 -0.616 5.558 -5.769 1.00 0.00 O ATOM 233 CB SER A 14 1.085 8.291 -5.518 1.00 0.00 C ATOM 234 OG SER A 14 1.759 9.334 -4.836 1.00 0.00 O ATOM 0 H SER A 14 2.457 7.702 -3.560 1.00 0.00 H new ATOM 0 HA SER A 14 -0.246 7.428 -4.068 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.726 7.893 -6.305 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.193 8.687 -6.003 1.00 0.00 H new ATOM 0 HG SER A 14 1.585 10.186 -5.288 1.00 0.00 H new ATOM 239 N ASP A 15 1.575 5.114 -5.501 1.00 0.00 N ATOM 240 CA ASP A 15 1.532 3.853 -6.230 1.00 0.00 C ATOM 241 C ASP A 15 0.453 2.919 -5.684 1.00 0.00 C ATOM 242 O ASP A 15 -0.150 2.152 -6.436 1.00 0.00 O ATOM 243 CB ASP A 15 2.896 3.164 -6.174 1.00 0.00 C ATOM 244 CG ASP A 15 3.312 2.593 -7.515 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.871 3.132 -8.553 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.077 1.607 -7.530 1.00 0.00 O ATOM 0 H ASP A 15 2.498 5.359 -5.142 1.00 0.00 H new ATOM 0 HA ASP A 15 1.282 4.081 -7.266 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.647 3.879 -5.838 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.865 2.363 -5.435 1.00 0.00 H new ATOM 251 N CYS A 16 0.230 2.967 -4.372 1.00 0.00 N ATOM 252 CA CYS A 16 -0.760 2.104 -3.731 1.00 0.00 C ATOM 253 C CYS A 16 -2.074 2.093 -4.499 1.00 0.00 C ATOM 254 O CYS A 16 -2.281 2.878 -5.424 1.00 0.00 O ATOM 255 CB CYS A 16 -1.011 2.533 -2.282 1.00 0.00 C ATOM 256 SG CYS A 16 -1.470 1.169 -1.159 1.00 0.00 S ATOM 0 H CYS A 16 0.720 3.593 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.351 1.094 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.112 3.016 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.805 3.280 -2.270 1.00 0.00 H new ATOM 261 N LEU A 17 -2.955 1.189 -4.099 1.00 0.00 N ATOM 262 CA LEU A 17 -4.259 1.053 -4.734 1.00 0.00 C ATOM 263 C LEU A 17 -5.347 1.653 -3.856 1.00 0.00 C ATOM 264 O LEU A 17 -5.182 1.772 -2.642 1.00 0.00 O ATOM 265 CB LEU A 17 -4.563 -0.421 -5.010 1.00 0.00 C ATOM 266 CG LEU A 17 -4.744 -1.289 -3.761 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.079 -2.017 -3.802 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.598 -2.282 -3.629 1.00 0.00 C ATOM 0 H LEU A 17 -2.790 0.535 -3.334 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.238 1.594 -5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.470 -0.483 -5.612 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.753 -0.837 -5.609 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.736 -0.637 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.188 -2.628 -2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.889 -1.289 -3.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.118 -2.656 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.744 -2.890 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.573 -2.927 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.655 -1.741 -3.549 1.00 0.00 H new ATOM 280 N ALA A 18 -6.461 2.036 -4.473 1.00 0.00 N ATOM 281 CA ALA A 18 -7.569 2.629 -3.735 1.00 0.00 C ATOM 282 C ALA A 18 -7.069 3.757 -2.831 1.00 0.00 C ATOM 283 O ALA A 18 -6.073 4.410 -3.142 1.00 0.00 O ATOM 284 CB ALA A 18 -8.285 1.556 -2.925 1.00 0.00 C ATOM 0 H ALA A 18 -6.619 1.947 -5.477 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.278 3.058 -4.443 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.112 2.006 -2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.670 0.789 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.586 1.104 -2.222 1.00 0.00 H new ATOM 290 N GLU A 19 -7.755 3.984 -1.716 1.00 0.00 N ATOM 291 CA GLU A 19 -7.359 5.032 -0.785 1.00 0.00 C ATOM 292 C GLU A 19 -6.376 4.497 0.255 1.00 0.00 C ATOM 293 O GLU A 19 -6.627 4.572 1.457 1.00 0.00 O ATOM 294 CB GLU A 19 -8.591 5.620 -0.092 1.00 0.00 C ATOM 295 CG GLU A 19 -8.530 7.128 0.081 1.00 0.00 C ATOM 296 CD GLU A 19 -8.275 7.540 1.518 1.00 0.00 C ATOM 297 OE1 GLU A 19 -9.197 7.398 2.348 1.00 0.00 O ATOM 298 OE2 GLU A 19 -7.154 8.006 1.813 1.00 0.00 O ATOM 0 H GLU A 19 -8.584 3.459 -1.437 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.862 5.819 -1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.479 5.365 -0.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.703 5.155 0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.741 7.531 -0.554 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.468 7.567 -0.258 1.00 0.00 H new ATOM 305 N CYS A 20 -5.248 3.962 -0.213 1.00 0.00 N ATOM 306 CA CYS A 20 -4.233 3.427 0.681 1.00 0.00 C ATOM 307 C CYS A 20 -2.872 4.006 0.328 1.00 0.00 C ATOM 308 O CYS A 20 -2.767 4.863 -0.550 1.00 0.00 O ATOM 309 CB CYS A 20 -4.200 1.900 0.599 1.00 0.00 C ATOM 310 SG CYS A 20 -5.497 1.079 1.581 1.00 0.00 S ATOM 0 H CYS A 20 -5.019 3.890 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.482 3.711 1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.303 1.600 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.225 1.549 0.937 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.956 0.482 2.601 1.00 0.00 H new ATOM 315 N VAL A 21 -1.832 3.548 1.009 1.00 0.00 N ATOM 316 CA VAL A 21 -0.492 4.047 0.747 1.00 0.00 C ATOM 317 C VAL A 21 0.518 2.915 0.597 1.00 0.00 C ATOM 318 O VAL A 21 0.307 1.800 1.073 1.00 0.00 O ATOM 319 CB VAL A 21 -0.019 5.011 1.854 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.021 6.141 2.038 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.198 4.268 3.166 1.00 0.00 C ATOM 0 H VAL A 21 -1.889 2.839 1.740 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.548 4.590 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 21 0.935 5.440 1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.672 6.812 2.823 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.120 6.695 1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.989 5.727 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.531 4.970 3.931 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.737 3.805 3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.955 3.497 3.026 1.00 0.00 H new ATOM 331 N CYS A 22 1.619 3.233 -0.066 1.00 0.00 N ATOM 332 CA CYS A 22 2.702 2.283 -0.302 1.00 0.00 C ATOM 333 C CYS A 22 3.821 2.506 0.709 1.00 0.00 C ATOM 334 O CYS A 22 4.204 3.644 0.982 1.00 0.00 O ATOM 335 CB CYS A 22 3.244 2.437 -1.731 1.00 0.00 C ATOM 336 SG CYS A 22 2.284 1.546 -2.995 1.00 0.00 S ATOM 0 H CYS A 22 1.790 4.159 -0.458 1.00 0.00 H new ATOM 0 HA CYS A 22 2.313 1.272 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.265 3.496 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.274 2.082 -1.757 1.00 0.00 H new ATOM 341 N LEU A 23 4.334 1.420 1.277 1.00 0.00 N ATOM 342 CA LEU A 23 5.396 1.511 2.271 1.00 0.00 C ATOM 343 C LEU A 23 6.762 1.227 1.655 1.00 0.00 C ATOM 344 O LEU A 23 6.894 0.389 0.762 1.00 0.00 O ATOM 345 CB LEU A 23 5.127 0.541 3.422 1.00 0.00 C ATOM 346 CG LEU A 23 3.779 0.729 4.121 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.276 -0.592 4.688 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.891 1.776 5.220 1.00 0.00 C ATOM 0 H LEU A 23 4.032 0.469 1.066 1.00 0.00 H new ATOM 0 HA LEU A 23 5.406 2.531 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.182 -0.478 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.921 0.648 4.161 1.00 0.00 H new ATOM 0 HG LEU A 23 3.057 1.079 3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.316 -0.435 5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.155 -1.313 3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.996 -0.975 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.923 1.897 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.629 1.455 5.955 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.201 2.727 4.786 1.00 0.00 H new ATOM 360 N GLU A 24 7.774 1.942 2.141 1.00 0.00 N ATOM 361 CA GLU A 24 9.139 1.789 1.648 1.00 0.00 C ATOM 362 C GLU A 24 9.617 0.345 1.765 1.00 0.00 C ATOM 363 O GLU A 24 10.154 -0.217 0.810 1.00 0.00 O ATOM 364 CB GLU A 24 10.085 2.712 2.417 1.00 0.00 C ATOM 365 CG GLU A 24 10.004 2.546 3.925 1.00 0.00 C ATOM 366 CD GLU A 24 10.231 3.847 4.668 1.00 0.00 C ATOM 367 OE1 GLU A 24 9.286 4.661 4.741 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.353 4.054 5.176 1.00 0.00 O ATOM 0 H GLU A 24 7.672 2.637 2.881 1.00 0.00 H new ATOM 0 HA GLU A 24 9.143 2.063 0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.108 2.521 2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.857 3.747 2.161 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.025 2.146 4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.745 1.814 4.247 1.00 0.00 H new ATOM 375 N HIS A 25 9.426 -0.254 2.938 1.00 0.00 N ATOM 376 CA HIS A 25 9.850 -1.636 3.160 1.00 0.00 C ATOM 377 C HIS A 25 9.255 -2.555 2.101 1.00 0.00 C ATOM 378 O HIS A 25 9.814 -3.608 1.792 1.00 0.00 O ATOM 379 CB HIS A 25 9.465 -2.129 4.562 1.00 0.00 C ATOM 380 CG HIS A 25 8.239 -1.486 5.135 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.273 -0.306 5.847 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.941 -1.873 5.115 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.051 0.003 6.241 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.224 -0.931 5.811 1.00 0.00 N ATOM 0 H HIS A 25 8.985 0.190 3.743 1.00 0.00 H new ATOM 0 HA HIS A 25 10.937 -1.660 3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.309 -3.207 4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.302 -1.952 5.238 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.111 0.243 6.039 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.544 -2.758 4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.775 0.873 6.818 1.00 0.00 H new ATOM 393 N GLY A 26 8.126 -2.142 1.537 1.00 0.00 N ATOM 394 CA GLY A 26 7.484 -2.930 0.506 1.00 0.00 C ATOM 395 C GLY A 26 6.159 -3.516 0.947 1.00 0.00 C ATOM 396 O GLY A 26 6.013 -4.735 1.029 1.00 0.00 O ATOM 0 H GLY A 26 7.645 -1.275 1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.324 -2.306 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.151 -3.739 0.207 1.00 0.00 H new ATOM 400 N TYR A 27 5.189 -2.648 1.222 1.00 0.00 N ATOM 401 CA TYR A 27 3.865 -3.089 1.649 1.00 0.00 C ATOM 402 C TYR A 27 2.864 -1.936 1.607 1.00 0.00 C ATOM 403 O TYR A 27 3.202 -0.797 1.923 1.00 0.00 O ATOM 404 CB TYR A 27 3.925 -3.665 3.065 1.00 0.00 C ATOM 405 CG TYR A 27 4.435 -5.087 3.130 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.864 -6.088 2.354 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.491 -5.427 3.966 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.330 -7.388 2.411 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.964 -6.724 4.028 1.00 0.00 C ATOM 410 CZ TYR A 27 5.380 -7.700 3.248 1.00 0.00 C ATOM 411 OH TYR A 27 5.847 -8.993 3.306 1.00 0.00 O ATOM 0 H TYR A 27 5.295 -1.636 1.157 1.00 0.00 H new ATOM 0 HA TYR A 27 3.533 -3.865 0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.567 -3.031 3.677 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.928 -3.627 3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.043 -5.846 1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.950 -4.665 4.578 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.874 -8.155 1.803 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.786 -6.972 4.683 1.00 0.00 H new ATOM 0 HH TYR A 27 6.590 -9.044 3.943 1.00 0.00 H new ATOM 421 N CYS A 28 1.630 -2.243 1.217 1.00 0.00 N ATOM 422 CA CYS A 28 0.578 -1.233 1.139 1.00 0.00 C ATOM 423 C CYS A 28 -0.314 -1.288 2.376 1.00 0.00 C ATOM 424 O CYS A 28 -0.903 -2.324 2.684 1.00 0.00 O ATOM 425 CB CYS A 28 -0.274 -1.439 -0.118 1.00 0.00 C ATOM 426 SG CYS A 28 0.008 -0.202 -1.426 1.00 0.00 S ATOM 0 H CYS A 28 1.334 -3.182 0.950 1.00 0.00 H new ATOM 0 HA CYS A 28 1.055 -0.254 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.071 -2.431 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.327 -1.419 0.164 1.00 0.00 H new ATOM 431 N GLY A 29 -0.406 -0.166 3.082 1.00 0.00 N ATOM 432 CA GLY A 29 -1.226 -0.107 4.279 1.00 0.00 C ATOM 433 C GLY A 29 -2.574 0.538 4.026 1.00 0.00 C ATOM 434 O GLY A 29 -3.370 -0.033 3.252 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.834 1.615 4.604 1.00 0.00 O ATOM 0 H GLY A 29 0.072 0.704 2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.376 -1.116 4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.698 0.453 5.051 1.00 0.00 H new