USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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 110:sc= -2.11! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.702 USER MOD Set 1.3: A 13 SER OG : rot 98:sc= 0.94 USER MOD Set 1.4: A 27 CYS SG : rot 144:sc= 1.13 USER MOD Set 1.5: A 30 CYS SG : rot -50:sc= -0.204 USER MOD Single : A 18 TYR OH : rot 180:sc= -1.06 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.116 -8.086 -6.249 1.00 0.00 N ATOM 112 CA VAL A 7 1.426 -8.716 -6.284 1.00 0.00 C ATOM 113 C VAL A 7 2.525 -7.653 -6.355 1.00 0.00 C ATOM 114 O VAL A 7 2.230 -6.460 -6.438 1.00 0.00 O ATOM 115 CB VAL A 7 1.505 -9.738 -7.438 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.429 -10.813 -7.340 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.465 -9.053 -8.794 1.00 0.00 C ATOM 0 HA VAL A 7 1.584 -9.274 -5.361 1.00 0.00 H new ATOM 0 HB VAL A 7 2.468 -10.239 -7.339 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.530 -11.506 -8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.542 -11.357 -6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.556 -10.346 -7.372 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.523 -9.803 -9.583 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.534 -8.494 -8.892 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.309 -8.369 -8.881 1.00 0.00 H new ATOM 127 N CYS A 8 3.727 -8.124 -6.686 1.00 0.00 N ATOM 128 CA CYS A 8 4.834 -7.252 -7.035 1.00 0.00 C ATOM 129 C CYS A 8 5.050 -7.285 -8.571 1.00 0.00 C ATOM 130 O CYS A 8 5.797 -8.137 -9.085 1.00 0.00 O ATOM 131 CB CYS A 8 6.112 -7.646 -6.309 1.00 0.00 C ATOM 132 SG CYS A 8 7.444 -6.421 -6.399 1.00 0.00 S ATOM 0 H CYS A 8 3.954 -9.118 -6.718 1.00 0.00 H new ATOM 0 HA CYS A 8 4.585 -6.238 -6.721 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.876 -7.829 -5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.474 -8.587 -6.724 1.00 0.00 H new ATOM 0 HG CYS A 8 7.615 -5.879 -5.230 1.00 0.00 H new ATOM 137 N PRO A 9 4.751 -6.118 -9.190 1.00 0.00 N ATOM 138 CA PRO A 9 5.093 -5.854 -10.609 1.00 0.00 C ATOM 139 C PRO A 9 6.592 -5.734 -10.870 1.00 0.00 C ATOM 140 O PRO A 9 7.016 -5.517 -12.005 1.00 0.00 O ATOM 141 CB PRO A 9 4.319 -4.606 -11.018 1.00 0.00 C ATOM 142 CG PRO A 9 3.338 -4.278 -9.930 1.00 0.00 C ATOM 143 CD PRO A 9 3.790 -5.074 -8.715 1.00 0.00 C ATOM 0 HA PRO A 9 4.804 -6.707 -11.223 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.002 -3.771 -11.177 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.798 -4.775 -11.960 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.332 -3.209 -9.718 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.324 -4.551 -10.222 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.266 -4.420 -7.984 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.936 -5.536 -8.221 1.00 0.00 H new ATOM 151 N ALA A 10 7.349 -5.629 -9.779 1.00 0.00 N ATOM 152 CA ALA A 10 8.803 -5.566 -9.867 1.00 0.00 C ATOM 153 C ALA A 10 9.386 -6.962 -10.042 1.00 0.00 C ATOM 154 O ALA A 10 9.807 -7.339 -11.135 1.00 0.00 O ATOM 155 CB ALA A 10 9.382 -4.870 -8.642 1.00 0.00 C ATOM 0 H ALA A 10 6.980 -5.586 -8.829 1.00 0.00 H new ATOM 0 HA ALA A 10 9.077 -4.978 -10.743 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.468 -4.832 -8.725 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.987 -3.856 -8.579 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.106 -5.423 -7.745 1.00 0.00 H new ATOM 161 N CYS A 11 9.405 -7.727 -8.950 1.00 0.00 N ATOM 162 CA CYS A 11 10.217 -8.935 -8.887 1.00 0.00 C ATOM 163 C CYS A 11 9.438 -10.161 -9.345 1.00 0.00 C ATOM 164 O CYS A 11 9.966 -11.279 -9.331 1.00 0.00 O ATOM 165 CB CYS A 11 10.876 -9.111 -7.531 1.00 0.00 C ATOM 166 SG CYS A 11 9.780 -9.379 -6.126 1.00 0.00 S ATOM 0 H CYS A 11 8.870 -7.531 -8.104 1.00 0.00 H new ATOM 0 HA CYS A 11 11.036 -8.817 -9.596 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.562 -9.956 -7.593 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.479 -8.226 -7.328 1.00 0.00 H new ATOM 0 HG CYS A 11 8.898 -8.425 -6.075 1.00 0.00 H new ATOM 171 N GLU A 12 8.130 -9.991 -9.500 1.00 0.00 N ATOM 172 CA GLU A 12 7.192 -11.105 -9.565 1.00 0.00 C ATOM 173 C GLU A 12 7.265 -11.932 -8.280 1.00 0.00 C ATOM 174 O GLU A 12 7.289 -13.163 -8.318 1.00 0.00 O ATOM 175 CB GLU A 12 7.505 -11.922 -10.807 1.00 0.00 C ATOM 176 CG GLU A 12 6.874 -11.443 -12.089 1.00 0.00 C ATOM 177 CD GLU A 12 5.916 -12.371 -12.782 1.00 0.00 C ATOM 178 OE1 GLU A 12 6.186 -13.515 -13.101 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.865 -11.787 -13.126 1.00 0.00 O ATOM 0 H GLU A 12 7.689 -9.075 -9.584 1.00 0.00 H new ATOM 0 HA GLU A 12 6.166 -10.746 -9.642 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.586 -11.941 -10.942 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.188 -12.950 -10.631 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.347 -10.513 -11.877 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.675 -11.203 -12.788 1.00 0.00 H new ATOM 186 N SER A 13 7.042 -11.254 -7.156 1.00 0.00 N ATOM 187 CA SER A 13 6.646 -11.915 -5.916 1.00 0.00 C ATOM 188 C SER A 13 5.228 -11.502 -5.531 1.00 0.00 C ATOM 189 O SER A 13 4.520 -10.882 -6.323 1.00 0.00 O ATOM 190 CB SER A 13 7.631 -11.632 -4.792 1.00 0.00 C ATOM 191 OG SER A 13 8.900 -12.206 -5.053 1.00 0.00 O ATOM 0 H SER A 13 7.130 -10.241 -7.080 1.00 0.00 H new ATOM 0 HA SER A 13 6.658 -12.992 -6.084 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.738 -10.555 -4.664 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.238 -12.027 -3.855 1.00 0.00 H new ATOM 0 HG SER A 13 9.498 -11.524 -5.424 1.00 0.00 H new ATOM 197 N ALA A 14 4.776 -12.014 -4.392 1.00 0.00 N ATOM 198 CA ALA A 14 3.370 -11.935 -4.014 1.00 0.00 C ATOM 199 C ALA A 14 3.200 -11.447 -2.575 1.00 0.00 C ATOM 200 O ALA A 14 2.072 -11.299 -2.098 1.00 0.00 O ATOM 201 CB ALA A 14 2.710 -13.298 -4.194 1.00 0.00 C ATOM 0 H ALA A 14 5.367 -12.491 -3.711 1.00 0.00 H new ATOM 0 HA ALA A 14 2.884 -11.209 -4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.660 -13.234 -3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.786 -13.604 -5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.212 -14.032 -3.563 1.00 0.00 H new ATOM 207 N GLU A 15 4.301 -11.505 -1.833 1.00 0.00 N ATOM 208 CA GLU A 15 4.291 -11.183 -0.414 1.00 0.00 C ATOM 209 C GLU A 15 4.583 -9.696 -0.208 1.00 0.00 C ATOM 210 O GLU A 15 5.694 -9.238 -0.477 1.00 0.00 O ATOM 211 CB GLU A 15 5.332 -12.057 0.274 1.00 0.00 C ATOM 212 CG GLU A 15 5.156 -13.543 0.105 1.00 0.00 C ATOM 213 CD GLU A 15 4.842 -14.353 1.332 1.00 0.00 C ATOM 214 OE1 GLU A 15 4.046 -13.758 2.092 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.163 -15.519 1.475 1.00 0.00 O ATOM 0 H GLU A 15 5.216 -11.774 -2.195 1.00 0.00 H new ATOM 0 HA GLU A 15 3.310 -11.380 0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.317 -11.782 -0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.324 -11.828 1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.357 -13.706 -0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.070 -13.941 -0.335 1.00 0.00 H new ATOM 222 N LEU A 16 3.710 -9.061 0.573 1.00 0.00 N ATOM 223 CA LEU A 16 3.851 -7.644 0.874 1.00 0.00 C ATOM 224 C LEU A 16 3.570 -7.384 2.353 1.00 0.00 C ATOM 225 O LEU A 16 2.973 -8.215 3.035 1.00 0.00 O ATOM 226 CB LEU A 16 2.930 -6.863 -0.077 1.00 0.00 C ATOM 227 CG LEU A 16 2.961 -7.260 -1.543 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.072 -6.349 -2.376 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.402 -7.184 -2.037 1.00 0.00 C ATOM 0 H LEU A 16 2.901 -9.507 1.006 1.00 0.00 H new ATOM 0 HA LEU A 16 4.872 -7.301 0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.906 -6.967 0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.187 -5.806 -0.006 1.00 0.00 H new ATOM 0 HG LEU A 16 2.581 -8.276 -1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.114 -6.656 -3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.045 -6.417 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.420 -5.320 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.441 -7.466 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.773 -6.166 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.023 -7.865 -1.455 1.00 0.00 H new ATOM 241 N ILE A 17 4.168 -6.313 2.863 1.00 0.00 N ATOM 242 CA ILE A 17 4.164 -6.033 4.290 1.00 0.00 C ATOM 243 C ILE A 17 3.910 -4.548 4.539 1.00 0.00 C ATOM 244 O ILE A 17 4.474 -3.691 3.860 1.00 0.00 O ATOM 245 CB ILE A 17 5.517 -6.510 4.944 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.698 -6.076 4.038 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.534 -8.025 5.238 1.00 0.00 C ATOM 248 CD1 ILE A 17 8.079 -6.618 4.482 1.00 0.00 C ATOM 0 H ILE A 17 4.665 -5.621 2.302 1.00 0.00 H new ATOM 0 HA ILE A 17 3.354 -6.590 4.761 1.00 0.00 H new ATOM 0 HB ILE A 17 5.620 -6.030 5.917 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.501 -6.411 3.020 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.740 -4.987 4.013 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.489 -8.298 5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.725 -8.271 5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.400 -8.578 4.308 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.847 -6.266 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.303 -6.262 5.488 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.060 -7.708 4.478 1.00 0.00 H new ATOM 260 N TYR A 18 2.937 -4.274 5.402 1.00 0.00 N ATOM 261 CA TYR A 18 2.389 -2.931 5.546 1.00 0.00 C ATOM 262 C TYR A 18 3.209 -2.128 6.549 1.00 0.00 C ATOM 263 O TYR A 18 3.545 -2.615 7.627 1.00 0.00 O ATOM 264 CB TYR A 18 0.904 -2.981 5.961 1.00 0.00 C ATOM 265 CG TYR A 18 0.134 -1.714 5.658 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.462 -0.500 6.267 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.877 -1.712 4.697 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.168 0.688 5.900 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.487 -0.530 4.289 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.139 0.666 4.901 1.00 0.00 C ATOM 271 OH TYR A 18 -1.703 1.818 4.422 1.00 0.00 O ATOM 0 H TYR A 18 2.510 -4.969 6.015 1.00 0.00 H new ATOM 0 HA TYR A 18 2.446 -2.432 4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.423 -3.816 5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.843 -3.183 7.030 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.219 -0.482 7.037 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.193 -2.648 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.094 1.617 6.385 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.226 -0.543 3.502 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.359 1.597 3.728 1.00 0.00 H new ATOM 281 N ASP A 19 3.437 -0.862 6.217 1.00 0.00 N ATOM 282 CA ASP A 19 4.019 0.089 7.149 1.00 0.00 C ATOM 283 C ASP A 19 2.926 1.052 7.660 1.00 0.00 C ATOM 284 O ASP A 19 2.622 2.076 7.029 1.00 0.00 O ATOM 285 CB ASP A 19 5.231 0.801 6.566 1.00 0.00 C ATOM 286 CG ASP A 19 6.527 0.483 7.292 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.783 1.185 8.295 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.321 -0.351 6.833 1.00 0.00 O ATOM 0 H ASP A 19 3.224 -0.471 5.299 1.00 0.00 H new ATOM 0 HA ASP A 19 4.407 -0.454 8.011 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.335 0.525 5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.061 1.877 6.598 1.00 0.00 H new ATOM 293 N PRO A 20 2.246 0.627 8.743 1.00 0.00 N ATOM 294 CA PRO A 20 0.999 1.285 9.213 1.00 0.00 C ATOM 295 C PRO A 20 1.187 2.757 9.575 1.00 0.00 C ATOM 296 O PRO A 20 0.218 3.459 9.863 1.00 0.00 O ATOM 297 CB PRO A 20 0.477 0.451 10.374 1.00 0.00 C ATOM 298 CG PRO A 20 1.502 -0.591 10.716 1.00 0.00 C ATOM 299 CD PRO A 20 2.471 -0.614 9.541 1.00 0.00 C ATOM 0 HA PRO A 20 0.268 1.317 8.405 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.281 1.086 11.238 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.468 -0.022 10.105 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.017 -0.344 11.644 1.00 0.00 H new ATOM 0 HG3 PRO A 20 1.037 -1.566 10.859 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.501 -0.659 9.895 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.306 -1.499 8.926 1.00 0.00 H new ATOM 307 N GLU A 21 2.445 3.117 9.812 1.00 0.00 N ATOM 308 CA GLU A 21 2.788 4.453 10.279 1.00 0.00 C ATOM 309 C GLU A 21 2.721 5.449 9.120 1.00 0.00 C ATOM 310 O GLU A 21 1.945 6.403 9.161 1.00 0.00 O ATOM 311 CB GLU A 21 4.184 4.395 10.886 1.00 0.00 C ATOM 312 CG GLU A 21 4.243 4.161 12.372 1.00 0.00 C ATOM 313 CD GLU A 21 5.446 4.676 13.113 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.570 5.827 13.490 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.223 3.753 13.442 1.00 0.00 O ATOM 0 H GLU A 21 3.246 2.498 9.687 1.00 0.00 H new ATOM 0 HA GLU A 21 2.080 4.791 11.035 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.743 3.601 10.390 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.695 5.332 10.664 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.356 4.611 12.818 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.177 3.087 12.545 1.00 0.00 H new ATOM 322 N ARG A 22 3.318 5.044 8.003 1.00 0.00 N ATOM 323 CA ARG A 22 3.260 5.821 6.775 1.00 0.00 C ATOM 324 C ARG A 22 1.904 5.640 6.095 1.00 0.00 C ATOM 325 O ARG A 22 1.468 6.495 5.326 1.00 0.00 O ATOM 326 CB ARG A 22 4.381 5.435 5.801 1.00 0.00 C ATOM 327 CG ARG A 22 5.771 5.886 6.225 1.00 0.00 C ATOM 328 CD ARG A 22 6.831 5.289 5.362 1.00 0.00 C ATOM 329 NE ARG A 22 8.153 5.402 5.961 1.00 0.00 N ATOM 330 CZ ARG A 22 9.129 4.516 5.753 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.898 3.359 5.138 1.00 0.00 N ATOM 332 NH2 ARG A 22 10.352 4.773 6.219 1.00 0.00 N ATOM 0 H ARG A 22 3.850 4.177 7.926 1.00 0.00 H new ATOM 0 HA ARG A 22 3.396 6.868 7.048 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.385 4.351 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.158 5.861 4.823 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.832 6.973 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.945 5.603 7.263 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.603 4.238 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.830 5.785 4.391 1.00 0.00 H new ATOM 0 HE ARG A 22 8.343 6.198 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.958 3.133 4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.661 2.698 4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.532 5.639 6.728 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.107 4.104 6.067 1.00 0.00 H new ATOM 346 N GLY A 23 1.348 4.443 6.247 1.00 0.00 N ATOM 347 CA GLY A 23 0.180 4.031 5.485 1.00 0.00 C ATOM 348 C GLY A 23 0.600 3.390 4.167 1.00 0.00 C ATOM 349 O GLY A 23 -0.080 3.522 3.152 1.00 0.00 O ATOM 0 H GLY A 23 1.693 3.737 6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.411 3.324 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.457 4.894 5.290 1.00 0.00 H new ATOM 353 N GLU A 24 1.727 2.687 4.209 1.00 0.00 N ATOM 354 CA GLU A 24 2.357 2.178 2.995 1.00 0.00 C ATOM 355 C GLU A 24 2.308 0.652 2.981 1.00 0.00 C ATOM 356 O GLU A 24 2.230 0.013 4.027 1.00 0.00 O ATOM 357 CB GLU A 24 3.789 2.696 2.960 1.00 0.00 C ATOM 358 CG GLU A 24 4.639 2.200 1.822 1.00 0.00 C ATOM 359 CD GLU A 24 5.543 3.192 1.142 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.901 4.160 0.677 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.758 3.179 1.240 1.00 0.00 O ATOM 0 H GLU A 24 2.223 2.457 5.070 1.00 0.00 H new ATOM 0 HA GLU A 24 1.828 2.523 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.760 3.785 2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.276 2.425 3.897 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.257 1.384 2.196 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.976 1.778 1.067 1.00 0.00 H new ATOM 368 N ILE A 25 2.471 0.088 1.789 1.00 0.00 N ATOM 369 CA ILE A 25 2.708 -1.341 1.639 1.00 0.00 C ATOM 370 C ILE A 25 3.923 -1.580 0.743 1.00 0.00 C ATOM 371 O ILE A 25 4.205 -0.781 -0.150 1.00 0.00 O ATOM 372 CB ILE A 25 1.425 -2.059 1.079 1.00 0.00 C ATOM 373 CG1 ILE A 25 0.167 -1.496 1.790 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.509 -3.598 1.182 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.510 -0.316 1.051 1.00 0.00 C ATOM 0 H ILE A 25 2.443 0.603 0.909 1.00 0.00 H new ATOM 0 HA ILE A 25 2.922 -1.771 2.618 1.00 0.00 H new ATOM 0 HB ILE A 25 1.354 -1.845 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.559 -2.300 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.446 -1.169 2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.597 -4.040 0.781 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.366 -3.955 0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.623 -3.887 2.227 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.381 0.016 1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.197 0.508 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.824 -0.640 0.059 1.00 0.00 H new ATOM 387 N VAL A 26 4.717 -2.579 1.116 1.00 0.00 N ATOM 388 CA VAL A 26 6.015 -2.796 0.491 1.00 0.00 C ATOM 389 C VAL A 26 6.176 -4.270 0.112 1.00 0.00 C ATOM 390 O VAL A 26 5.474 -5.129 0.645 1.00 0.00 O ATOM 391 CB VAL A 26 7.152 -2.275 1.390 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.479 -2.155 0.647 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.789 -0.960 2.061 1.00 0.00 C ATOM 0 H VAL A 26 4.483 -3.250 1.848 1.00 0.00 H new ATOM 0 HA VAL A 26 6.072 -2.221 -0.433 1.00 0.00 H new ATOM 0 HB VAL A 26 7.285 -3.025 2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.245 -1.784 1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.774 -3.134 0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.368 -1.462 -0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.619 -0.629 2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.585 -0.207 1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.903 -1.100 2.680 1.00 0.00 H new ATOM 403 N CYS A 27 7.324 -4.553 -0.502 1.00 0.00 N ATOM 404 CA CYS A 27 7.659 -5.921 -0.892 1.00 0.00 C ATOM 405 C CYS A 27 8.631 -6.525 0.120 1.00 0.00 C ATOM 406 O CYS A 27 9.800 -6.141 0.169 1.00 0.00 O ATOM 407 CB CYS A 27 8.207 -5.957 -2.312 1.00 0.00 C ATOM 408 SG CYS A 27 8.383 -7.606 -3.035 1.00 0.00 S ATOM 0 H CYS A 27 8.033 -3.859 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 27 6.755 -6.530 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.551 -5.367 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.182 -5.470 -2.319 1.00 0.00 H new ATOM 0 HG CYS A 27 8.105 -7.555 -4.304 1.00 0.00 H new ATOM 413 N ALA A 28 8.217 -7.656 0.688 1.00 0.00 N ATOM 414 CA ALA A 28 9.050 -8.407 1.610 1.00 0.00 C ATOM 415 C ALA A 28 10.124 -9.202 0.882 1.00 0.00 C ATOM 416 O ALA A 28 10.960 -9.855 1.511 1.00 0.00 O ATOM 417 CB ALA A 28 8.182 -9.324 2.472 1.00 0.00 C ATOM 0 H ALA A 28 7.300 -8.071 0.520 1.00 0.00 H new ATOM 0 HA ALA A 28 9.563 -7.695 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.816 -9.883 3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.471 -8.724 3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.640 -10.020 1.831 1.00 0.00 H new ATOM 423 N LYS A 29 10.173 -9.039 -0.432 1.00 0.00 N ATOM 424 CA LYS A 29 11.223 -9.620 -1.254 1.00 0.00 C ATOM 425 C LYS A 29 12.251 -8.562 -1.633 1.00 0.00 C ATOM 426 O LYS A 29 13.320 -8.475 -1.032 1.00 0.00 O ATOM 427 CB LYS A 29 10.663 -10.255 -2.529 1.00 0.00 C ATOM 428 CG LYS A 29 10.980 -11.745 -2.669 1.00 0.00 C ATOM 429 CD LYS A 29 10.000 -12.633 -1.925 1.00 0.00 C ATOM 430 CE LYS A 29 10.501 -13.980 -1.610 1.00 0.00 C ATOM 431 NZ LYS A 29 11.087 -14.038 -0.248 1.00 0.00 N ATOM 0 H LYS A 29 9.485 -8.500 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 29 11.698 -10.401 -0.660 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.581 -10.120 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.064 -9.725 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.976 -12.014 -3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.987 -11.933 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.718 -12.139 -0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.093 -12.729 -2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.686 -14.700 -1.687 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.253 -14.270 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.430 -15.001 -0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.880 -13.369 -0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.362 -13.785 0.453 1.00 0.00 H new ATOM 445 N CYS A 30 11.860 -7.674 -2.549 1.00 0.00 N ATOM 446 CA CYS A 30 12.827 -6.802 -3.204 1.00 0.00 C ATOM 447 C CYS A 30 13.031 -5.508 -2.427 1.00 0.00 C ATOM 448 O CYS A 30 13.829 -4.657 -2.833 1.00 0.00 O ATOM 449 CB CYS A 30 12.499 -6.578 -4.667 1.00 0.00 C ATOM 450 SG CYS A 30 10.955 -5.717 -5.026 1.00 0.00 S ATOM 0 H CYS A 30 10.894 -7.543 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 30 13.788 -7.316 -3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.316 -6.014 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.471 -7.549 -5.162 1.00 0.00 H new ATOM 0 HG CYS A 30 9.983 -6.277 -4.369 1.00 0.00 H new ATOM 455 N GLY A 31 12.061 -5.221 -1.549 1.00 0.00 N ATOM 456 CA GLY A 31 12.128 -4.024 -0.723 1.00 0.00 C ATOM 457 C GLY A 31 11.212 -2.924 -1.259 1.00 0.00 C ATOM 458 O GLY A 31 11.256 -1.790 -0.766 1.00 0.00 O ATOM 0 H GLY A 31 11.233 -5.798 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.844 -4.270 0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.155 -3.660 -0.690 1.00 0.00 H new ATOM 462 N TYR A 32 10.731 -3.160 -2.483 1.00 0.00 N ATOM 463 CA TYR A 32 10.005 -2.143 -3.229 1.00 0.00 C ATOM 464 C TYR A 32 8.634 -1.905 -2.594 1.00 0.00 C ATOM 465 O TYR A 32 7.848 -2.845 -2.459 1.00 0.00 O ATOM 466 CB TYR A 32 9.860 -2.526 -4.714 1.00 0.00 C ATOM 467 CG TYR A 32 9.063 -1.536 -5.539 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.511 -0.228 -5.730 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.971 -1.972 -6.292 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.851 0.644 -6.595 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.300 -1.115 -7.159 1.00 0.00 C ATOM 472 CZ TYR A 32 7.752 0.188 -7.319 1.00 0.00 C ATOM 473 OH TYR A 32 7.096 0.988 -8.214 1.00 0.00 O ATOM 0 H TYR A 32 10.834 -4.048 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 32 10.579 -1.218 -3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.854 -2.627 -5.150 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.382 -3.504 -4.780 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.386 0.115 -5.198 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.640 -2.996 -6.200 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.189 1.664 -6.703 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.434 -1.461 -7.704 1.00 0.00 H new ATOM 0 HH TYR A 32 6.357 0.488 -8.619 1.00 0.00 H new ATOM 483 N VAL A 33 8.257 -0.629 -2.528 1.00 0.00 N ATOM 484 CA VAL A 33 6.908 -0.245 -2.154 1.00 0.00 C ATOM 485 C VAL A 33 5.898 -0.814 -3.156 1.00 0.00 C ATOM 486 O VAL A 33 6.226 -1.007 -4.326 1.00 0.00 O ATOM 487 CB VAL A 33 6.784 1.281 -1.978 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.368 1.710 -1.600 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.794 1.818 -0.977 1.00 0.00 C ATOM 0 H VAL A 33 8.875 0.156 -2.731 1.00 0.00 H new ATOM 0 HA VAL A 33 6.676 -0.678 -1.181 1.00 0.00 H new ATOM 0 HB VAL A 33 7.008 1.718 -2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.334 2.794 -1.488 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.674 1.404 -2.383 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.084 1.239 -0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.673 2.897 -0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.631 1.348 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.803 1.595 -1.323 1.00 0.00 H new ATOM 499 N ILE A 34 4.632 -0.724 -2.764 1.00 0.00 N ATOM 500 CA ILE A 34 3.521 -1.058 -3.648 1.00 0.00 C ATOM 501 C ILE A 34 2.609 0.159 -3.804 1.00 0.00 C ATOM 502 O ILE A 34 2.740 0.925 -4.757 1.00 0.00 O ATOM 503 CB ILE A 34 2.751 -2.306 -3.067 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.697 -3.536 -3.100 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.405 -2.579 -3.764 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.847 -4.196 -4.491 1.00 0.00 C ATOM 0 H ILE A 34 4.348 -0.420 -1.833 1.00 0.00 H new ATOM 0 HA ILE A 34 3.888 -1.324 -4.639 1.00 0.00 H new ATOM 0 HB ILE A 34 2.477 -2.087 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.683 -3.229 -2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.327 -4.282 -2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.932 -3.451 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.754 -1.713 -3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.576 -2.767 -4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.525 -5.046 -4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.872 -4.538 -4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.249 -3.469 -5.197 1.00 0.00 H new ATOM 518 N GLU A 35 1.903 0.466 -2.717 1.00 0.00 N ATOM 519 CA GLU A 35 0.949 1.569 -2.719 1.00 0.00 C ATOM 520 C GLU A 35 0.657 2.008 -1.283 1.00 0.00 C ATOM 521 O GLU A 35 1.186 1.432 -0.334 1.00 0.00 O ATOM 522 CB GLU A 35 -0.312 1.093 -3.428 1.00 0.00 C ATOM 523 CG GLU A 35 -1.487 2.035 -3.382 1.00 0.00 C ATOM 524 CD GLU A 35 -1.397 3.304 -4.182 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.933 4.346 -3.752 1.00 0.00 O ATOM 526 OE2 GLU A 35 -2.039 3.226 -5.252 1.00 0.00 O ATOM 0 H GLU A 35 1.974 -0.031 -1.829 1.00 0.00 H new ATOM 0 HA GLU A 35 1.353 2.435 -3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.067 0.899 -4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.616 0.142 -2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.368 1.489 -3.718 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.658 2.307 -2.340 1.00 0.00 H new