USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 80:sc= -1.48! USER MOD Set 1.2: A 11 CYS SG : rot -62:sc= 0.723 USER MOD Set 1.3: A 13 SER OG : rot -107:sc= -0.546 USER MOD Set 1.4: A 27 CYS SG : rot 132:sc= 0.912 USER MOD Set 1.5: A 30 CYS SG : rot -51:sc= 0.0677 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -154:sc=-0.00749 (180deg=-0.976) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.328 -8.836 -5.784 1.00 0.00 N ATOM 112 CA VAL A 7 1.677 -9.337 -6.001 1.00 0.00 C ATOM 113 C VAL A 7 2.689 -8.189 -5.900 1.00 0.00 C ATOM 114 O VAL A 7 2.301 -7.020 -5.902 1.00 0.00 O ATOM 115 CB VAL A 7 1.763 -10.097 -7.340 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.764 -11.244 -7.428 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.618 -9.159 -8.528 1.00 0.00 C ATOM 0 HA VAL A 7 1.930 -10.054 -5.220 1.00 0.00 H new ATOM 0 HB VAL A 7 2.759 -10.538 -7.376 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.868 -11.744 -8.391 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.957 -11.957 -6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.249 -10.853 -7.330 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.684 -9.731 -9.453 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.652 -8.657 -8.480 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.415 -8.415 -8.504 1.00 0.00 H new ATOM 127 N CYS A 8 3.951 -8.531 -6.138 1.00 0.00 N ATOM 128 CA CYS A 8 4.965 -7.559 -6.527 1.00 0.00 C ATOM 129 C CYS A 8 4.991 -7.448 -8.072 1.00 0.00 C ATOM 130 O CYS A 8 5.603 -8.286 -8.758 1.00 0.00 O ATOM 131 CB CYS A 8 6.337 -7.948 -5.992 1.00 0.00 C ATOM 132 SG CYS A 8 7.601 -6.659 -6.133 1.00 0.00 S ATOM 0 H CYS A 8 4.298 -9.487 -6.067 1.00 0.00 H new ATOM 0 HA CYS A 8 4.712 -6.591 -6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.237 -8.226 -4.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.681 -8.834 -6.525 1.00 0.00 H new ATOM 0 HG CYS A 8 7.454 -5.800 -5.168 1.00 0.00 H new ATOM 137 N PRO A 9 4.653 -6.228 -8.544 1.00 0.00 N ATOM 138 CA PRO A 9 4.863 -5.828 -9.958 1.00 0.00 C ATOM 139 C PRO A 9 6.328 -5.850 -10.392 1.00 0.00 C ATOM 140 O PRO A 9 6.635 -5.642 -11.566 1.00 0.00 O ATOM 141 CB PRO A 9 4.220 -4.455 -10.117 1.00 0.00 C ATOM 142 CG PRO A 9 3.366 -4.189 -8.912 1.00 0.00 C ATOM 143 CD PRO A 9 3.792 -5.210 -7.868 1.00 0.00 C ATOM 0 HA PRO A 9 4.397 -6.555 -10.623 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.987 -3.686 -10.216 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.617 -4.422 -11.024 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.511 -3.172 -8.547 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.308 -4.293 -9.152 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.339 -4.724 -7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.919 -5.685 -7.421 1.00 0.00 H new ATOM 151 N ALA A 10 7.210 -5.865 -9.399 1.00 0.00 N ATOM 152 CA ALA A 10 8.629 -5.632 -9.619 1.00 0.00 C ATOM 153 C ALA A 10 9.356 -6.954 -9.853 1.00 0.00 C ATOM 154 O ALA A 10 9.812 -7.235 -10.959 1.00 0.00 O ATOM 155 CB ALA A 10 9.234 -4.871 -8.445 1.00 0.00 C ATOM 0 H ALA A 10 6.962 -6.038 -8.425 1.00 0.00 H new ATOM 0 HA ALA A 10 8.748 -5.019 -10.513 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.296 -4.706 -8.627 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.731 -3.910 -8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.109 -5.452 -7.531 1.00 0.00 H new ATOM 161 N CYS A 11 9.539 -7.708 -8.772 1.00 0.00 N ATOM 162 CA CYS A 11 10.462 -8.833 -8.771 1.00 0.00 C ATOM 163 C CYS A 11 9.799 -10.106 -9.281 1.00 0.00 C ATOM 164 O CYS A 11 10.424 -11.172 -9.303 1.00 0.00 O ATOM 165 CB CYS A 11 11.143 -9.008 -7.424 1.00 0.00 C ATOM 166 SG CYS A 11 10.067 -9.414 -6.031 1.00 0.00 S ATOM 0 H CYS A 11 9.058 -7.558 -7.885 1.00 0.00 H new ATOM 0 HA CYS A 11 11.259 -8.605 -9.478 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.892 -9.794 -7.519 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.676 -8.087 -7.188 1.00 0.00 H new ATOM 0 HG CYS A 11 9.222 -8.445 -5.839 1.00 0.00 H new ATOM 171 N GLU A 12 8.483 -10.046 -9.453 1.00 0.00 N ATOM 172 CA GLU A 12 7.645 -11.239 -9.525 1.00 0.00 C ATOM 173 C GLU A 12 7.769 -12.051 -8.239 1.00 0.00 C ATOM 174 O GLU A 12 8.091 -13.237 -8.251 1.00 0.00 O ATOM 175 CB GLU A 12 8.043 -12.025 -10.763 1.00 0.00 C ATOM 176 CG GLU A 12 6.955 -12.856 -11.396 1.00 0.00 C ATOM 177 CD GLU A 12 5.621 -12.203 -11.620 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.451 -11.223 -12.322 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.720 -12.727 -10.931 1.00 0.00 O ATOM 0 H GLU A 12 7.967 -9.171 -9.546 1.00 0.00 H new ATOM 0 HA GLU A 12 6.592 -10.973 -9.614 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.418 -11.324 -11.509 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.870 -12.684 -10.500 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.321 -13.211 -12.359 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.798 -13.735 -10.771 1.00 0.00 H new ATOM 186 N SER A 13 7.372 -11.424 -7.132 1.00 0.00 N ATOM 187 CA SER A 13 7.083 -12.143 -5.897 1.00 0.00 C ATOM 188 C SER A 13 5.575 -12.253 -5.689 1.00 0.00 C ATOM 189 O SER A 13 4.789 -11.836 -6.537 1.00 0.00 O ATOM 190 CB SER A 13 7.759 -11.494 -4.698 1.00 0.00 C ATOM 191 OG SER A 13 7.380 -10.137 -4.557 1.00 0.00 O ATOM 0 H SER A 13 7.243 -10.414 -7.068 1.00 0.00 H new ATOM 0 HA SER A 13 7.493 -13.149 -5.989 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.498 -12.041 -3.792 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.841 -11.560 -4.810 1.00 0.00 H new ATOM 0 HG SER A 13 8.127 -9.560 -4.819 1.00 0.00 H new ATOM 197 N ALA A 14 5.201 -12.607 -4.461 1.00 0.00 N ATOM 198 CA ALA A 14 3.798 -12.828 -4.128 1.00 0.00 C ATOM 199 C ALA A 14 3.445 -12.262 -2.756 1.00 0.00 C ATOM 200 O ALA A 14 2.286 -12.298 -2.342 1.00 0.00 O ATOM 201 CB ALA A 14 3.482 -14.319 -4.189 1.00 0.00 C ATOM 0 H ALA A 14 5.848 -12.746 -3.684 1.00 0.00 H new ATOM 0 HA ALA A 14 3.190 -12.299 -4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.433 -14.479 -3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.677 -14.691 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.110 -14.853 -3.476 1.00 0.00 H new ATOM 207 N GLU A 15 4.467 -11.815 -2.038 1.00 0.00 N ATOM 208 CA GLU A 15 4.328 -11.492 -0.623 1.00 0.00 C ATOM 209 C GLU A 15 4.560 -9.996 -0.402 1.00 0.00 C ATOM 210 O GLU A 15 5.647 -9.487 -0.676 1.00 0.00 O ATOM 211 CB GLU A 15 5.331 -12.336 0.151 1.00 0.00 C ATOM 212 CG GLU A 15 5.148 -13.828 0.053 1.00 0.00 C ATOM 213 CD GLU A 15 4.317 -14.500 1.110 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.409 -13.954 1.710 1.00 0.00 O ATOM 215 OE2 GLU A 15 4.554 -15.726 1.180 1.00 0.00 O ATOM 0 H GLU A 15 5.404 -11.667 -2.413 1.00 0.00 H new ATOM 0 HA GLU A 15 3.321 -11.716 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.333 -12.088 -0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.282 -12.051 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.700 -14.048 -0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.136 -14.288 0.060 1.00 0.00 H new ATOM 222 N LEU A 16 3.653 -9.399 0.367 1.00 0.00 N ATOM 223 CA LEU A 16 3.750 -7.988 0.709 1.00 0.00 C ATOM 224 C LEU A 16 3.410 -7.772 2.181 1.00 0.00 C ATOM 225 O LEU A 16 3.198 -8.727 2.926 1.00 0.00 O ATOM 226 CB LEU A 16 2.848 -7.203 -0.257 1.00 0.00 C ATOM 227 CG LEU A 16 2.926 -7.578 -1.727 1.00 0.00 C ATOM 228 CD1 LEU A 16 1.973 -6.733 -2.559 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.360 -7.380 -2.206 1.00 0.00 C ATOM 0 H LEU A 16 2.842 -9.874 0.764 1.00 0.00 H new ATOM 0 HA LEU A 16 4.769 -7.619 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.815 -7.323 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.091 -6.144 -0.163 1.00 0.00 H new ATOM 0 HG LEU A 16 2.632 -8.621 -1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.050 -7.023 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.951 -6.890 -2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.234 -5.680 -2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.431 -7.646 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.647 -6.337 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.029 -8.016 -1.626 1.00 0.00 H new ATOM 241 N ILE A 17 3.502 -6.518 2.608 1.00 0.00 N ATOM 242 CA ILE A 17 3.421 -6.174 4.020 1.00 0.00 C ATOM 243 C ILE A 17 3.071 -4.699 4.189 1.00 0.00 C ATOM 244 O ILE A 17 3.472 -3.860 3.384 1.00 0.00 O ATOM 245 CB ILE A 17 4.769 -6.541 4.749 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.959 -6.010 3.909 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.894 -8.050 5.048 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.354 -6.370 4.475 1.00 0.00 C ATOM 0 H ILE A 17 3.634 -5.718 1.990 1.00 0.00 H new ATOM 0 HA ILE A 17 2.624 -6.756 4.484 1.00 0.00 H new ATOM 0 HB ILE A 17 4.777 -6.056 5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.878 -6.406 2.897 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.880 -4.925 3.834 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.842 -8.244 5.550 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.071 -8.363 5.691 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.857 -8.610 4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.127 -5.959 3.826 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.460 -5.951 5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.459 -7.454 4.523 1.00 0.00 H new ATOM 260 N TYR A 18 2.203 -4.427 5.158 1.00 0.00 N ATOM 261 CA TYR A 18 1.630 -3.102 5.331 1.00 0.00 C ATOM 262 C TYR A 18 2.278 -2.392 6.518 1.00 0.00 C ATOM 263 O TYR A 18 2.651 -3.030 7.502 1.00 0.00 O ATOM 264 CB TYR A 18 0.098 -3.176 5.506 1.00 0.00 C ATOM 265 CG TYR A 18 -0.572 -1.835 5.691 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.170 -0.733 4.936 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.630 -1.665 6.587 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.808 0.497 5.051 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.282 -0.440 6.714 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.881 0.634 5.921 1.00 0.00 C ATOM 271 OH TYR A 18 -2.462 1.867 6.033 1.00 0.00 O ATOM 0 H TYR A 18 1.881 -5.114 5.839 1.00 0.00 H new ATOM 0 HA TYR A 18 1.833 -2.524 4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.332 -3.667 4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.128 -3.804 6.368 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.655 -0.838 4.247 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.949 -2.500 7.194 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.471 1.341 4.467 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.091 -0.324 7.420 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.202 1.823 6.674 1.00 0.00 H new ATOM 281 N ASP A 19 2.587 -1.115 6.317 1.00 0.00 N ATOM 282 CA ASP A 19 3.399 -0.357 7.253 1.00 0.00 C ATOM 283 C ASP A 19 2.704 0.978 7.586 1.00 0.00 C ATOM 284 O ASP A 19 3.013 2.031 7.011 1.00 0.00 O ATOM 285 CB ASP A 19 4.834 -0.193 6.769 1.00 0.00 C ATOM 286 CG ASP A 19 5.864 -0.756 7.731 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.830 -1.949 8.069 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.751 0.035 8.117 1.00 0.00 O ATOM 0 H ASP A 19 2.281 -0.581 5.503 1.00 0.00 H new ATOM 0 HA ASP A 19 3.483 -0.920 8.183 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.942 -0.687 5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.037 0.866 6.610 1.00 0.00 H new ATOM 293 N PRO A 20 1.717 0.900 8.501 1.00 0.00 N ATOM 294 CA PRO A 20 0.827 2.047 8.813 1.00 0.00 C ATOM 295 C PRO A 20 1.573 3.280 9.317 1.00 0.00 C ATOM 296 O PRO A 20 0.983 4.346 9.486 1.00 0.00 O ATOM 297 CB PRO A 20 -0.210 1.535 9.804 1.00 0.00 C ATOM 298 CG PRO A 20 -0.086 0.041 9.894 1.00 0.00 C ATOM 299 CD PRO A 20 1.252 -0.301 9.254 1.00 0.00 C ATOM 0 HA PRO A 20 0.346 2.403 7.902 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.054 1.988 10.783 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.213 1.813 9.480 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.121 -0.293 10.931 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.907 -0.452 9.373 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.980 -0.580 10.016 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.148 -1.155 8.585 1.00 0.00 H new ATOM 307 N GLU A 21 2.802 3.048 9.767 1.00 0.00 N ATOM 308 CA GLU A 21 3.648 4.123 10.271 1.00 0.00 C ATOM 309 C GLU A 21 3.921 5.139 9.160 1.00 0.00 C ATOM 310 O GLU A 21 3.762 6.342 9.364 1.00 0.00 O ATOM 311 CB GLU A 21 4.938 3.501 10.790 1.00 0.00 C ATOM 312 CG GLU A 21 4.975 3.205 12.266 1.00 0.00 C ATOM 313 CD GLU A 21 5.724 4.163 13.151 1.00 0.00 C ATOM 314 OE1 GLU A 21 6.775 4.573 12.613 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.430 4.386 14.312 1.00 0.00 O ATOM 0 H GLU A 21 3.234 2.124 9.793 1.00 0.00 H new ATOM 0 HA GLU A 21 3.154 4.658 11.082 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.115 2.572 10.248 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.764 4.171 10.552 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.947 3.152 12.624 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.410 2.215 12.399 1.00 0.00 H new ATOM 322 N ARG A 22 4.088 4.618 7.950 1.00 0.00 N ATOM 323 CA ARG A 22 4.160 5.446 6.756 1.00 0.00 C ATOM 324 C ARG A 22 2.831 5.414 6.005 1.00 0.00 C ATOM 325 O ARG A 22 2.562 6.274 5.169 1.00 0.00 O ATOM 326 CB ARG A 22 5.292 4.998 5.820 1.00 0.00 C ATOM 327 CG ARG A 22 6.692 5.163 6.396 1.00 0.00 C ATOM 328 CD ARG A 22 7.743 4.909 5.369 1.00 0.00 C ATOM 329 NE ARG A 22 9.034 4.606 5.970 1.00 0.00 N ATOM 330 CZ ARG A 22 10.058 5.462 5.975 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.904 6.731 5.605 1.00 0.00 N ATOM 332 NH2 ARG A 22 11.247 5.052 6.414 1.00 0.00 N ATOM 0 H ARG A 22 4.177 3.618 7.771 1.00 0.00 H new ATOM 0 HA ARG A 22 4.371 6.465 7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.140 3.950 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.225 5.566 4.892 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.806 6.172 6.792 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.825 4.476 7.231 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.435 4.078 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.839 5.784 4.726 1.00 0.00 H new ATOM 0 HE ARG A 22 9.162 3.694 6.409 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.988 7.068 5.309 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.702 7.366 5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.367 4.093 6.741 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.037 5.697 6.423 1.00 0.00 H new ATOM 346 N GLY A 23 2.096 4.324 6.196 1.00 0.00 N ATOM 347 CA GLY A 23 0.933 4.023 5.373 1.00 0.00 C ATOM 348 C GLY A 23 1.363 3.385 4.055 1.00 0.00 C ATOM 349 O GLY A 23 1.044 3.885 2.979 1.00 0.00 O ATOM 0 H GLY A 23 2.288 3.631 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.265 3.349 5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.373 4.937 5.176 1.00 0.00 H new ATOM 353 N GLU A 24 2.179 2.342 4.166 1.00 0.00 N ATOM 354 CA GLU A 24 2.894 1.802 3.013 1.00 0.00 C ATOM 355 C GLU A 24 2.694 0.288 2.940 1.00 0.00 C ATOM 356 O GLU A 24 3.081 -0.436 3.857 1.00 0.00 O ATOM 357 CB GLU A 24 4.364 2.168 3.164 1.00 0.00 C ATOM 358 CG GLU A 24 5.052 2.649 1.915 1.00 0.00 C ATOM 359 CD GLU A 24 4.610 3.965 1.336 1.00 0.00 C ATOM 360 OE1 GLU A 24 3.574 3.846 0.647 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.267 4.989 1.395 1.00 0.00 O ATOM 0 H GLU A 24 2.362 1.853 5.042 1.00 0.00 H new ATOM 0 HA GLU A 24 2.512 2.222 2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.449 2.944 3.925 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.899 1.295 3.538 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.119 2.717 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.926 1.886 1.147 1.00 0.00 H new ATOM 368 N ILE A 25 2.293 -0.175 1.761 1.00 0.00 N ATOM 369 CA ILE A 25 2.288 -1.599 1.453 1.00 0.00 C ATOM 370 C ILE A 25 3.476 -1.947 0.556 1.00 0.00 C ATOM 371 O ILE A 25 3.646 -1.360 -0.512 1.00 0.00 O ATOM 372 CB ILE A 25 0.922 -2.017 0.793 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.247 -1.326 1.543 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.739 -3.549 0.720 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.559 0.109 1.055 1.00 0.00 C ATOM 0 H ILE A 25 1.966 0.420 1.000 1.00 0.00 H new ATOM 0 HA ILE A 25 2.390 -2.164 2.380 1.00 0.00 H new ATOM 0 HB ILE A 25 0.927 -1.677 -0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.143 -1.937 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.011 -1.292 2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.220 -3.779 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.543 -3.984 0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.765 -3.967 1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.389 0.517 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.321 0.738 1.189 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.829 0.084 -0.001 1.00 0.00 H new ATOM 387 N VAL A 26 4.384 -2.748 1.102 1.00 0.00 N ATOM 388 CA VAL A 26 5.701 -2.937 0.513 1.00 0.00 C ATOM 389 C VAL A 26 5.899 -4.401 0.116 1.00 0.00 C ATOM 390 O VAL A 26 5.245 -5.289 0.661 1.00 0.00 O ATOM 391 CB VAL A 26 6.806 -2.410 1.448 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.149 -2.261 0.739 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.406 -1.109 2.124 1.00 0.00 C ATOM 0 H VAL A 26 4.228 -3.280 1.958 1.00 0.00 H new ATOM 0 HA VAL A 26 5.772 -2.348 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 26 6.930 -3.166 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.892 -1.887 1.443 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.468 -3.230 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.047 -1.559 -0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.214 -0.773 2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.211 -0.350 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.506 -1.269 2.717 1.00 0.00 H new ATOM 403 N CYS A 27 6.965 -4.638 -0.637 1.00 0.00 N ATOM 404 CA CYS A 27 7.453 -5.992 -0.887 1.00 0.00 C ATOM 405 C CYS A 27 8.228 -6.496 0.327 1.00 0.00 C ATOM 406 O CYS A 27 9.023 -5.763 0.913 1.00 0.00 O ATOM 407 CB CYS A 27 8.289 -6.031 -2.158 1.00 0.00 C ATOM 408 SG CYS A 27 8.708 -7.684 -2.762 1.00 0.00 S ATOM 0 H CYS A 27 7.513 -3.906 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 27 6.606 -6.661 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.750 -5.502 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.214 -5.482 -1.981 1.00 0.00 H new ATOM 0 HG CYS A 27 8.444 -7.761 -4.033 1.00 0.00 H new ATOM 413 N ALA A 28 8.100 -7.793 0.584 1.00 0.00 N ATOM 414 CA ALA A 28 8.934 -8.470 1.568 1.00 0.00 C ATOM 415 C ALA A 28 10.130 -9.129 0.887 1.00 0.00 C ATOM 416 O ALA A 28 10.657 -10.130 1.365 1.00 0.00 O ATOM 417 CB ALA A 28 8.110 -9.495 2.342 1.00 0.00 C ATOM 0 H ALA A 28 7.422 -8.399 0.121 1.00 0.00 H new ATOM 0 HA ALA A 28 9.313 -7.733 2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.745 -9.994 3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.291 -8.991 2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.705 -10.233 1.650 1.00 0.00 H new ATOM 423 N LYS A 29 10.440 -8.641 -0.311 1.00 0.00 N ATOM 424 CA LYS A 29 11.605 -9.108 -1.047 1.00 0.00 C ATOM 425 C LYS A 29 12.504 -7.932 -1.422 1.00 0.00 C ATOM 426 O LYS A 29 13.617 -7.805 -0.911 1.00 0.00 O ATOM 427 CB LYS A 29 11.215 -9.861 -2.319 1.00 0.00 C ATOM 428 CG LYS A 29 11.903 -11.217 -2.476 1.00 0.00 C ATOM 429 CD LYS A 29 10.946 -12.388 -2.355 1.00 0.00 C ATOM 430 CE LYS A 29 11.251 -13.530 -3.231 1.00 0.00 C ATOM 431 NZ LYS A 29 10.103 -13.865 -4.109 1.00 0.00 N ATOM 0 H LYS A 29 9.899 -7.922 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 29 12.141 -9.794 -0.391 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.135 -10.011 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.455 -9.242 -3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 29 12.396 -11.257 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.682 -11.312 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.945 -12.732 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.937 -12.039 -2.576 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.123 -13.298 -3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.510 -14.397 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.150 -14.870 -4.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.213 -13.681 -3.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.140 -13.279 -4.967 1.00 0.00 H new ATOM 445 N CYS A 30 12.071 -7.165 -2.421 1.00 0.00 N ATOM 446 CA CYS A 30 12.980 -6.299 -3.167 1.00 0.00 C ATOM 447 C CYS A 30 13.076 -4.917 -2.543 1.00 0.00 C ATOM 448 O CYS A 30 13.827 -4.063 -3.023 1.00 0.00 O ATOM 449 CB CYS A 30 12.625 -6.262 -4.646 1.00 0.00 C ATOM 450 SG CYS A 30 10.981 -5.627 -5.042 1.00 0.00 S ATOM 0 H CYS A 30 11.100 -7.126 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 30 13.980 -6.729 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.365 -5.651 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.710 -7.272 -5.047 1.00 0.00 H new ATOM 0 HG CYS A 30 10.091 -6.250 -4.327 1.00 0.00 H new ATOM 455 N GLY A 31 12.125 -4.624 -1.653 1.00 0.00 N ATOM 456 CA GLY A 31 12.098 -3.341 -0.967 1.00 0.00 C ATOM 457 C GLY A 31 10.945 -2.468 -1.462 1.00 0.00 C ATOM 458 O GLY A 31 10.872 -1.284 -1.112 1.00 0.00 O ATOM 0 H GLY A 31 11.369 -5.258 -1.395 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.999 -3.503 0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.043 -2.822 -1.125 1.00 0.00 H new ATOM 462 N TYR A 32 10.322 -2.935 -2.542 1.00 0.00 N ATOM 463 CA TYR A 32 9.438 -2.113 -3.354 1.00 0.00 C ATOM 464 C TYR A 32 8.126 -1.856 -2.609 1.00 0.00 C ATOM 465 O TYR A 32 7.336 -2.783 -2.421 1.00 0.00 O ATOM 466 CB TYR A 32 9.172 -2.766 -4.725 1.00 0.00 C ATOM 467 CG TYR A 32 8.198 -2.012 -5.602 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.393 -0.657 -5.871 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.145 -2.664 -6.248 1.00 0.00 C ATOM 470 CE1 TYR A 32 7.564 0.036 -6.747 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.281 -1.976 -7.099 1.00 0.00 C ATOM 472 CZ TYR A 32 6.495 -0.620 -7.341 1.00 0.00 C ATOM 473 OH TYR A 32 5.688 0.097 -8.179 1.00 0.00 O ATOM 0 H TYR A 32 10.418 -3.894 -2.876 1.00 0.00 H new ATOM 0 HA TYR A 32 9.930 -1.157 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.119 -2.864 -5.256 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.791 -3.775 -4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.206 -0.135 -5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.997 -3.721 -6.085 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.751 1.077 -6.963 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.454 -2.489 -7.566 1.00 0.00 H new ATOM 0 HH TYR A 32 4.980 -0.484 -8.527 1.00 0.00 H new ATOM 483 N VAL A 33 7.784 -0.575 -2.486 1.00 0.00 N ATOM 484 CA VAL A 33 6.433 -0.167 -2.142 1.00 0.00 C ATOM 485 C VAL A 33 5.512 -0.316 -3.363 1.00 0.00 C ATOM 486 O VAL A 33 5.918 0.005 -4.481 1.00 0.00 O ATOM 487 CB VAL A 33 6.404 1.249 -1.542 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.987 1.725 -1.232 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.289 1.358 -0.310 1.00 0.00 C ATOM 0 H VAL A 33 8.433 0.200 -2.622 1.00 0.00 H new ATOM 0 HA VAL A 33 6.054 -0.827 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 33 6.807 1.910 -2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.025 2.730 -0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.399 1.738 -2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.525 1.048 -0.514 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.241 2.373 0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.943 0.657 0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.318 1.122 -0.579 1.00 0.00 H new ATOM 499 N ILE A 34 4.221 -0.392 -3.059 1.00 0.00 N ATOM 500 CA ILE A 34 3.170 -0.197 -4.054 1.00 0.00 C ATOM 501 C ILE A 34 2.369 1.058 -3.711 1.00 0.00 C ATOM 502 O ILE A 34 2.397 2.041 -4.449 1.00 0.00 O ATOM 503 CB ILE A 34 2.284 -1.492 -4.139 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.128 -2.627 -4.792 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.936 -1.295 -4.857 1.00 0.00 C ATOM 506 CD1 ILE A 34 2.999 -4.001 -4.096 1.00 0.00 C ATOM 0 H ILE A 34 3.873 -0.590 -2.121 1.00 0.00 H new ATOM 0 HA ILE A 34 3.598 -0.039 -5.044 1.00 0.00 H new ATOM 0 HB ILE A 34 2.002 -1.765 -3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.828 -2.732 -5.835 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.177 -2.330 -4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.390 -2.238 -4.870 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.349 -0.543 -4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.114 -0.964 -5.880 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.619 -4.732 -4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.328 -3.917 -3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.959 -4.325 -4.121 1.00 0.00 H new ATOM 518 N GLU A 35 1.506 0.924 -2.708 1.00 0.00 N ATOM 519 CA GLU A 35 0.459 1.906 -2.452 1.00 0.00 C ATOM 520 C GLU A 35 0.762 2.670 -1.163 1.00 0.00 C ATOM 521 O GLU A 35 1.744 2.382 -0.480 1.00 0.00 O ATOM 522 CB GLU A 35 -0.867 1.163 -2.366 1.00 0.00 C ATOM 523 CG GLU A 35 -2.057 1.991 -1.960 1.00 0.00 C ATOM 524 CD GLU A 35 -3.407 1.331 -1.980 1.00 0.00 C ATOM 525 OE1 GLU A 35 -3.729 0.418 -1.239 1.00 0.00 O ATOM 526 OE2 GLU A 35 -4.096 1.704 -2.955 1.00 0.00 O ATOM 0 H GLU A 35 1.512 0.140 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 35 0.409 2.641 -3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.074 0.715 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.758 0.345 -1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.879 2.361 -0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.099 2.861 -2.615 1.00 0.00 H new