USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 26 SER OG : rot 180:sc= -0.585 USER MOD Set 1.2: A 30 MET CE :methyl -142:sc= -2.26! (180deg=-2.36!) USER MOD Set 2.1: A 15 CYS SG : rot 15:sc= -0.431 USER MOD Set 2.2: A 18 CYS SG : rot -44:sc= 0.635 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.976 K(o=-0.77,f=-3.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00368) USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.288 USER MOD Single : A 32 GLN : amide:sc= -0.717 X(o=-0.72,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.263 -6.243 -1.451 1.00 0.00 N ATOM 144 CA TYR A 13 -4.146 -5.677 -2.199 1.00 0.00 C ATOM 145 C TYR A 13 -2.962 -5.396 -1.280 1.00 0.00 C ATOM 146 O TYR A 13 -3.022 -4.513 -0.425 1.00 0.00 O ATOM 147 CB TYR A 13 -4.577 -4.389 -2.903 1.00 0.00 C ATOM 148 CG TYR A 13 -5.660 -4.597 -3.938 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.936 -5.000 -3.566 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.406 -4.390 -5.288 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.928 -5.192 -4.508 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.391 -4.579 -6.237 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.651 -4.980 -5.843 1.00 0.00 C ATOM 154 OH TYR A 13 -8.636 -5.169 -6.784 1.00 0.00 O ATOM 0 HA TYR A 13 -3.836 -6.406 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.931 -3.678 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.708 -3.940 -3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.157 -5.166 -2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.421 -4.076 -5.601 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.915 -5.506 -4.201 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.176 -4.414 -7.282 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.278 -4.977 -7.676 1.00 0.00 H new ATOM 164 N GLU A 14 -1.885 -6.154 -1.465 1.00 0.00 N ATOM 165 CA GLU A 14 -0.686 -5.986 -0.652 1.00 0.00 C ATOM 166 C GLU A 14 0.250 -4.951 -1.270 1.00 0.00 C ATOM 167 O GLU A 14 0.189 -4.680 -2.469 1.00 0.00 O ATOM 168 CB GLU A 14 0.044 -7.323 -0.500 1.00 0.00 C ATOM 169 CG GLU A 14 0.825 -7.445 0.798 1.00 0.00 C ATOM 170 CD GLU A 14 0.928 -8.878 1.284 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.361 -9.743 0.495 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.574 -9.133 2.454 1.00 0.00 O ATOM 0 H GLU A 14 -1.818 -6.889 -2.169 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.992 -5.632 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.683 -8.133 -0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.728 -7.452 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.827 -7.041 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.344 -6.839 1.566 1.00 0.00 H new ATOM 179 N CYS A 15 1.114 -4.375 -0.441 1.00 0.00 N ATOM 180 CA CYS A 15 2.062 -3.368 -0.903 1.00 0.00 C ATOM 181 C CYS A 15 3.369 -4.017 -1.351 1.00 0.00 C ATOM 182 O CYS A 15 4.108 -4.573 -0.539 1.00 0.00 O ATOM 183 CB CYS A 15 2.339 -2.351 0.206 1.00 0.00 C ATOM 184 SG CYS A 15 3.462 -1.003 -0.285 1.00 0.00 S ATOM 0 H CYS A 15 1.177 -4.588 0.554 1.00 0.00 H new ATOM 0 HA CYS A 15 1.620 -2.853 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.393 -1.920 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.766 -2.871 1.063 1.00 0.00 H new ATOM 0 HG CYS A 15 3.574 -0.981 -1.580 1.00 0.00 H new ATOM 189 N SER A 16 3.647 -3.941 -2.648 1.00 0.00 N ATOM 190 CA SER A 16 4.862 -4.523 -3.205 1.00 0.00 C ATOM 191 C SER A 16 6.103 -3.856 -2.619 1.00 0.00 C ATOM 192 O SER A 16 7.223 -4.326 -2.813 1.00 0.00 O ATOM 193 CB SER A 16 4.867 -4.385 -4.729 1.00 0.00 C ATOM 194 OG SER A 16 5.088 -3.040 -5.118 1.00 0.00 O ATOM 0 H SER A 16 3.047 -3.482 -3.333 1.00 0.00 H new ATOM 0 HA SER A 16 4.881 -5.581 -2.943 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.644 -5.022 -5.153 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.915 -4.732 -5.132 1.00 0.00 H new ATOM 0 HG SER A 16 5.088 -2.978 -6.096 1.00 0.00 H new ATOM 200 N GLU A 17 5.892 -2.757 -1.900 1.00 0.00 N ATOM 201 CA GLU A 17 6.993 -2.025 -1.286 1.00 0.00 C ATOM 202 C GLU A 17 7.390 -2.655 0.047 1.00 0.00 C ATOM 203 O GLU A 17 8.549 -3.014 0.256 1.00 0.00 O ATOM 204 CB GLU A 17 6.605 -0.560 -1.074 1.00 0.00 C ATOM 205 CG GLU A 17 7.786 0.396 -1.122 1.00 0.00 C ATOM 206 CD GLU A 17 8.531 0.336 -2.441 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.343 -0.595 -2.623 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.302 1.222 -3.291 1.00 0.00 O ATOM 0 H GLU A 17 4.970 -2.355 -1.729 1.00 0.00 H new ATOM 0 HA GLU A 17 7.848 -2.074 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.883 -0.270 -1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.107 -0.461 -0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.432 1.413 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.473 0.160 -0.310 1.00 0.00 H new ATOM 215 N CYS A 18 6.419 -2.785 0.945 1.00 0.00 N ATOM 216 CA CYS A 18 6.665 -3.370 2.257 1.00 0.00 C ATOM 217 C CYS A 18 5.975 -4.726 2.386 1.00 0.00 C ATOM 218 O CYS A 18 6.586 -5.707 2.809 1.00 0.00 O ATOM 219 CB CYS A 18 6.173 -2.429 3.358 1.00 0.00 C ATOM 220 SG CYS A 18 4.462 -1.846 3.129 1.00 0.00 S ATOM 0 H CYS A 18 5.454 -2.493 0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 7.740 -3.517 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.246 -2.941 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.836 -1.565 3.406 1.00 0.00 H new ATOM 0 HG CYS A 18 4.282 -1.506 1.887 1.00 0.00 H new ATOM 225 N GLY A 19 4.698 -4.772 2.018 1.00 0.00 N ATOM 226 CA GLY A 19 3.947 -6.011 2.100 1.00 0.00 C ATOM 227 C GLY A 19 2.686 -5.870 2.929 1.00 0.00 C ATOM 228 O GLY A 19 2.148 -6.859 3.427 1.00 0.00 O ATOM 0 H GLY A 19 4.171 -3.974 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.683 -6.339 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.578 -6.787 2.533 1.00 0.00 H new ATOM 232 N LYS A 20 2.213 -4.638 3.080 1.00 0.00 N ATOM 233 CA LYS A 20 1.008 -4.370 3.856 1.00 0.00 C ATOM 234 C LYS A 20 -0.243 -4.694 3.045 1.00 0.00 C ATOM 235 O LYS A 20 -0.395 -4.239 1.912 1.00 0.00 O ATOM 236 CB LYS A 20 0.977 -2.906 4.299 1.00 0.00 C ATOM 237 CG LYS A 20 -0.180 -2.575 5.226 1.00 0.00 C ATOM 238 CD LYS A 20 0.136 -1.378 6.107 1.00 0.00 C ATOM 239 CE LYS A 20 -1.046 -1.009 6.990 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.933 0.380 7.517 1.00 0.00 N ATOM 0 H LYS A 20 2.646 -3.808 2.675 1.00 0.00 H new ATOM 0 HA LYS A 20 1.024 -5.009 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.914 -2.667 4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.918 -2.269 3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.073 -2.368 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.405 -3.439 5.851 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.001 -1.602 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.405 -0.526 5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.970 -1.107 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.110 -1.709 7.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.758 0.593 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.064 0.467 8.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.898 1.051 6.723 1.00 0.00 H new ATOM 254 N ALA A 21 -1.137 -5.481 3.635 1.00 0.00 N ATOM 255 CA ALA A 21 -2.377 -5.862 2.969 1.00 0.00 C ATOM 256 C ALA A 21 -3.503 -4.892 3.309 1.00 0.00 C ATOM 257 O ALA A 21 -3.670 -4.499 4.463 1.00 0.00 O ATOM 258 CB ALA A 21 -2.767 -7.282 3.352 1.00 0.00 C ATOM 0 H ALA A 21 -1.026 -5.867 4.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.210 -5.821 1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.694 -7.553 2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.976 -7.970 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.910 -7.342 4.431 1.00 0.00 H new ATOM 264 N PHE A 22 -4.273 -4.509 2.296 1.00 0.00 N ATOM 265 CA PHE A 22 -5.383 -3.582 2.487 1.00 0.00 C ATOM 266 C PHE A 22 -6.680 -4.167 1.936 1.00 0.00 C ATOM 267 O PHE A 22 -6.675 -5.207 1.277 1.00 0.00 O ATOM 268 CB PHE A 22 -5.083 -2.246 1.806 1.00 0.00 C ATOM 269 CG PHE A 22 -3.877 -1.545 2.365 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.611 -1.820 1.874 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.011 -0.613 3.380 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.500 -1.178 2.387 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.903 0.033 3.897 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.646 -0.249 3.399 1.00 0.00 C ATOM 0 H PHE A 22 -4.149 -4.826 1.334 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.505 -3.416 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.933 -2.416 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.951 -1.594 1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.491 -2.544 1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.992 -0.388 3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.518 -1.402 1.997 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.020 0.757 4.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.779 0.256 3.800 1.00 0.00 H new ATOM 284 N ALA A 23 -7.791 -3.491 2.211 1.00 0.00 N ATOM 285 CA ALA A 23 -9.095 -3.941 1.742 1.00 0.00 C ATOM 286 C ALA A 23 -9.401 -3.388 0.354 1.00 0.00 C ATOM 287 O ALA A 23 -9.809 -4.126 -0.543 1.00 0.00 O ATOM 288 CB ALA A 23 -10.181 -3.532 2.726 1.00 0.00 C ATOM 0 H ALA A 23 -7.813 -2.629 2.756 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.073 -5.029 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.150 -3.875 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.979 -3.981 3.698 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.194 -2.446 2.823 1.00 0.00 H new ATOM 294 N ARG A 24 -9.203 -2.085 0.185 1.00 0.00 N ATOM 295 CA ARG A 24 -9.460 -1.432 -1.093 1.00 0.00 C ATOM 296 C ARG A 24 -8.157 -1.179 -1.846 1.00 0.00 C ATOM 297 O ARG A 24 -7.084 -1.105 -1.245 1.00 0.00 O ATOM 298 CB ARG A 24 -10.201 -0.111 -0.876 1.00 0.00 C ATOM 299 CG ARG A 24 -11.400 -0.231 0.050 1.00 0.00 C ATOM 300 CD ARG A 24 -11.680 1.079 0.770 1.00 0.00 C ATOM 301 NE ARG A 24 -13.080 1.195 1.170 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.509 2.027 2.113 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.650 2.811 2.749 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.799 2.075 2.420 1.00 0.00 N ATOM 0 H ARG A 24 -8.865 -1.460 0.917 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.083 -2.096 -1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.507 0.622 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.534 0.272 -1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.277 -0.526 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.219 -1.018 0.782 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.044 1.151 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.418 1.913 0.119 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.766 0.605 0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.658 2.776 2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.981 3.449 3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.462 1.473 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.127 2.714 3.144 1.00 0.00 H new ATOM 318 N LYS A 25 -8.257 -1.047 -3.164 1.00 0.00 N ATOM 319 CA LYS A 25 -7.088 -0.801 -4.000 1.00 0.00 C ATOM 320 C LYS A 25 -6.509 0.584 -3.732 1.00 0.00 C ATOM 321 O LYS A 25 -5.342 0.719 -3.364 1.00 0.00 O ATOM 322 CB LYS A 25 -7.456 -0.934 -5.479 1.00 0.00 C ATOM 323 CG LYS A 25 -6.353 -0.487 -6.423 1.00 0.00 C ATOM 324 CD LYS A 25 -5.283 -1.555 -6.574 1.00 0.00 C ATOM 325 CE LYS A 25 -4.053 -1.014 -7.287 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.360 -0.591 -8.681 1.00 0.00 N ATOM 0 H LYS A 25 -9.137 -1.106 -3.677 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.332 -1.546 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.705 -1.974 -5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.352 -0.346 -5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.779 -0.257 -7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.902 0.431 -6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.000 -1.929 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.687 -2.400 -7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.654 -0.166 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.277 -1.779 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.489 -0.260 -9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.749 -1.397 -9.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.057 0.180 -8.664 1.00 0.00 H new ATOM 340 N SER A 26 -7.332 1.611 -3.917 1.00 0.00 N ATOM 341 CA SER A 26 -6.900 2.986 -3.697 1.00 0.00 C ATOM 342 C SER A 26 -6.240 3.136 -2.330 1.00 0.00 C ATOM 343 O SER A 26 -5.168 3.731 -2.206 1.00 0.00 O ATOM 344 CB SER A 26 -8.091 3.941 -3.807 1.00 0.00 C ATOM 345 OG SER A 26 -7.872 5.119 -3.051 1.00 0.00 O ATOM 0 H SER A 26 -8.302 1.517 -4.219 1.00 0.00 H new ATOM 0 HA SER A 26 -6.168 3.238 -4.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.257 4.202 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.994 3.442 -3.456 1.00 0.00 H new ATOM 0 HG SER A 26 -8.646 5.713 -3.139 1.00 0.00 H new ATOM 351 N THR A 27 -6.887 2.593 -1.303 1.00 0.00 N ATOM 352 CA THR A 27 -6.364 2.666 0.055 1.00 0.00 C ATOM 353 C THR A 27 -4.874 2.346 0.089 1.00 0.00 C ATOM 354 O THR A 27 -4.112 2.969 0.829 1.00 0.00 O ATOM 355 CB THR A 27 -7.107 1.699 0.996 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.479 2.092 1.119 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.456 1.673 2.370 1.00 0.00 C ATOM 0 H THR A 27 -7.775 2.098 -1.387 1.00 0.00 H new ATOM 0 HA THR A 27 -6.521 3.688 0.399 1.00 0.00 H new ATOM 0 HB THR A 27 -7.053 0.698 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.905 1.575 1.834 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.998 0.983 3.017 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.421 1.345 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.481 2.673 2.804 1.00 0.00 H new ATOM 365 N LEU A 28 -4.465 1.372 -0.716 1.00 0.00 N ATOM 366 CA LEU A 28 -3.064 0.969 -0.778 1.00 0.00 C ATOM 367 C LEU A 28 -2.208 2.072 -1.393 1.00 0.00 C ATOM 368 O LEU A 28 -1.066 2.284 -0.985 1.00 0.00 O ATOM 369 CB LEU A 28 -2.919 -0.318 -1.591 1.00 0.00 C ATOM 370 CG LEU A 28 -1.504 -0.661 -2.059 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.576 -0.838 -0.867 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.516 -1.916 -2.919 1.00 0.00 C ATOM 0 H LEU A 28 -5.083 0.847 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.717 0.789 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.292 -1.147 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.562 -0.244 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.132 0.166 -2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.426 -1.082 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.543 0.087 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.945 -1.646 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.501 -2.145 -3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.909 -2.751 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.147 -1.753 -3.792 1.00 0.00 H new ATOM 384 N ILE A 29 -2.767 2.770 -2.375 1.00 0.00 N ATOM 385 CA ILE A 29 -2.056 3.853 -3.043 1.00 0.00 C ATOM 386 C ILE A 29 -1.670 4.949 -2.056 1.00 0.00 C ATOM 387 O ILE A 29 -0.519 5.383 -2.013 1.00 0.00 O ATOM 388 CB ILE A 29 -2.902 4.470 -4.172 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.889 3.561 -5.403 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.384 5.856 -4.525 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.013 2.549 -5.419 1.00 0.00 C ATOM 0 H ILE A 29 -3.710 2.605 -2.726 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.153 3.419 -3.472 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.931 4.566 -3.825 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.953 4.177 -6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.936 3.034 -5.445 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.992 6.279 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.440 6.500 -3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.348 5.784 -4.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.941 1.939 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.938 1.908 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.971 3.069 -5.408 1.00 0.00 H new ATOM 403 N MET A 30 -2.640 5.391 -1.262 1.00 0.00 N ATOM 404 CA MET A 30 -2.401 6.434 -0.271 1.00 0.00 C ATOM 405 C MET A 30 -1.263 6.043 0.667 1.00 0.00 C ATOM 406 O MET A 30 -0.390 6.856 0.973 1.00 0.00 O ATOM 407 CB MET A 30 -3.673 6.704 0.535 1.00 0.00 C ATOM 408 CG MET A 30 -4.929 6.775 -0.318 1.00 0.00 C ATOM 409 SD MET A 30 -4.728 7.831 -1.765 1.00 0.00 S ATOM 410 CE MET A 30 -5.528 6.839 -3.023 1.00 0.00 C ATOM 0 H MET A 30 -3.599 5.043 -1.286 1.00 0.00 H new ATOM 0 HA MET A 30 -2.116 7.343 -0.800 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.794 5.919 1.281 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.558 7.643 1.077 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.201 5.770 -0.641 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.754 7.149 0.288 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.977 6.926 -3.960 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.545 5.796 -2.707 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.549 7.191 -3.169 1.00 0.00 H new ATOM 420 N HIS A 31 -1.280 4.794 1.121 1.00 0.00 N ATOM 421 CA HIS A 31 -0.249 4.295 2.024 1.00 0.00 C ATOM 422 C HIS A 31 1.125 4.349 1.363 1.00 0.00 C ATOM 423 O HIS A 31 2.064 4.929 1.909 1.00 0.00 O ATOM 424 CB HIS A 31 -0.566 2.862 2.453 1.00 0.00 C ATOM 425 CG HIS A 31 0.651 2.045 2.757 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.168 1.908 4.028 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.454 1.317 1.946 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.237 1.133 3.985 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.432 0.760 2.733 1.00 0.00 N ATOM 0 H HIS A 31 -1.996 4.109 0.879 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.233 4.935 2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.205 2.889 3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.134 2.372 1.662 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.346 1.197 0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.848 0.852 4.830 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.186 0.157 2.404 1.00 0.00 H new ATOM 437 N GLN A 32 1.235 3.740 0.187 1.00 0.00 N ATOM 438 CA GLN A 32 2.495 3.718 -0.546 1.00 0.00 C ATOM 439 C GLN A 32 3.220 5.054 -0.425 1.00 0.00 C ATOM 440 O GLN A 32 4.444 5.120 -0.534 1.00 0.00 O ATOM 441 CB GLN A 32 2.246 3.392 -2.020 1.00 0.00 C ATOM 442 CG GLN A 32 1.916 1.929 -2.272 1.00 0.00 C ATOM 443 CD GLN A 32 2.123 1.526 -3.719 1.00 0.00 C ATOM 444 OE1 GLN A 32 3.174 1.788 -4.305 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.118 0.883 -4.304 1.00 0.00 N ATOM 0 H GLN A 32 0.467 3.256 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 32 3.125 2.943 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.426 4.009 -2.387 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.130 3.661 -2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.539 1.304 -1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.880 1.740 -1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.265 0.687 -3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.200 0.586 -5.276 1.00 0.00 H new ATOM 454 N ARG A 33 2.455 6.118 -0.198 1.00 0.00 N ATOM 455 CA ARG A 33 3.025 7.453 -0.063 1.00 0.00 C ATOM 456 C ARG A 33 4.127 7.470 0.991 1.00 0.00 C ATOM 457 O ARG A 33 5.206 8.020 0.767 1.00 0.00 O ATOM 458 CB ARG A 33 1.934 8.460 0.307 1.00 0.00 C ATOM 459 CG ARG A 33 0.871 8.628 -0.766 1.00 0.00 C ATOM 460 CD ARG A 33 -0.310 9.441 -0.257 1.00 0.00 C ATOM 461 NE ARG A 33 0.022 10.856 -0.113 1.00 0.00 N ATOM 462 CZ ARG A 33 0.227 11.671 -1.141 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.136 11.214 -2.382 1.00 0.00 N ATOM 464 NH2 ARG A 33 0.525 12.947 -0.929 1.00 0.00 N ATOM 0 H ARG A 33 1.440 6.081 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 33 3.460 7.734 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.456 8.141 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.396 9.428 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.305 9.120 -1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.525 7.648 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.148 9.333 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.635 9.045 0.705 1.00 0.00 H new ATOM 0 HE ARG A 33 0.101 11.239 0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.092 10.234 -2.549 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.294 11.842 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.597 13.302 0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.682 13.572 -1.719 1.00 0.00 H new