USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot 30:sc= -0.118 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= -1.68 USER MOD Set 1.3: A 28 HIS : +bothHN:sc= -7.25! C(o=-23!,f=-25!) USER MOD Set 1.4: A 32 ASN :FLIP amide:sc= -6.57! C(o=-23!,f=-23!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -7.12! C(o=-23!,f=-24!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 12:sc= 1.05 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -27:sc= 0.0753 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.188 -7.323 -3.205 1.00 0.00 N ATOM 102 CA TYR A 10 -1.032 -6.568 -3.675 1.00 0.00 C ATOM 103 C TYR A 10 0.151 -6.739 -2.727 1.00 0.00 C ATOM 104 O TYR A 10 0.082 -6.364 -1.556 1.00 0.00 O ATOM 105 CB TYR A 10 -1.384 -5.086 -3.808 1.00 0.00 C ATOM 106 CG TYR A 10 -2.698 -4.837 -4.512 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.908 -5.051 -3.863 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.731 -4.388 -5.826 1.00 0.00 C ATOM 109 CE1 TYR A 10 -5.112 -4.825 -4.502 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.930 -4.158 -6.473 1.00 0.00 C ATOM 111 CZ TYR A 10 -5.117 -4.378 -5.807 1.00 0.00 C ATOM 112 OH TYR A 10 -6.314 -4.152 -6.448 1.00 0.00 O ATOM 0 HA TYR A 10 -0.749 -6.956 -4.654 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.424 -4.640 -2.814 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.588 -4.579 -4.353 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.907 -5.400 -2.841 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.803 -4.216 -6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.043 -4.997 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.937 -3.808 -7.495 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.142 -3.839 -7.361 1.00 0.00 H new ATOM 122 N SER A 11 1.237 -7.307 -3.242 1.00 0.00 N ATOM 123 CA SER A 11 2.436 -7.530 -2.442 1.00 0.00 C ATOM 124 C SER A 11 3.371 -6.327 -2.516 1.00 0.00 C ATOM 125 O SER A 11 3.554 -5.733 -3.579 1.00 0.00 O ATOM 126 CB SER A 11 3.165 -8.788 -2.918 1.00 0.00 C ATOM 127 OG SER A 11 4.024 -9.292 -1.910 1.00 0.00 O ATOM 0 H SER A 11 1.311 -7.621 -4.210 1.00 0.00 H new ATOM 0 HA SER A 11 2.131 -7.666 -1.405 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.437 -9.551 -3.195 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.744 -8.560 -3.813 1.00 0.00 H new ATOM 0 HG SER A 11 3.831 -8.842 -1.061 1.00 0.00 H new ATOM 133 N CYS A 12 3.960 -5.972 -1.379 1.00 0.00 N ATOM 134 CA CYS A 12 4.876 -4.840 -1.312 1.00 0.00 C ATOM 135 C CYS A 12 6.260 -5.229 -1.824 1.00 0.00 C ATOM 136 O CYS A 12 6.939 -6.086 -1.260 1.00 0.00 O ATOM 137 CB CYS A 12 4.978 -4.324 0.124 1.00 0.00 C ATOM 138 SG CYS A 12 5.854 -2.734 0.283 1.00 0.00 S ATOM 0 H CYS A 12 3.819 -6.453 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 12 4.482 -4.048 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.973 -4.215 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.489 -5.071 0.732 1.00 0.00 H new ATOM 0 HG CYS A 12 5.685 -2.035 -0.800 1.00 0.00 H new ATOM 143 N PRO A 13 6.688 -4.584 -2.920 1.00 0.00 N ATOM 144 CA PRO A 13 7.994 -4.845 -3.532 1.00 0.00 C ATOM 145 C PRO A 13 9.148 -4.348 -2.669 1.00 0.00 C ATOM 146 O PRO A 13 10.312 -4.435 -3.061 1.00 0.00 O ATOM 147 CB PRO A 13 7.933 -4.062 -4.846 1.00 0.00 C ATOM 148 CG PRO A 13 6.945 -2.975 -4.593 1.00 0.00 C ATOM 149 CD PRO A 13 5.930 -3.551 -3.645 1.00 0.00 C ATOM 0 HA PRO A 13 8.177 -5.912 -3.664 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.909 -3.656 -5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.618 -4.699 -5.672 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.430 -2.100 -4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.473 -2.652 -5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.536 -2.792 -2.968 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.079 -3.976 -4.177 1.00 0.00 H new ATOM 157 N VAL A 14 8.819 -3.827 -1.491 1.00 0.00 N ATOM 158 CA VAL A 14 9.829 -3.318 -0.571 1.00 0.00 C ATOM 159 C VAL A 14 10.079 -4.298 0.569 1.00 0.00 C ATOM 160 O VAL A 14 11.221 -4.662 0.851 1.00 0.00 O ATOM 161 CB VAL A 14 9.415 -1.956 0.019 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.492 -1.431 0.956 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.132 -0.958 -1.094 1.00 0.00 C ATOM 0 H VAL A 14 7.861 -3.746 -1.151 1.00 0.00 H new ATOM 0 HA VAL A 14 10.746 -3.193 -1.146 1.00 0.00 H new ATOM 0 HB VAL A 14 8.500 -2.092 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.182 -0.468 1.363 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.641 -2.139 1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.425 -1.309 0.406 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.841 -0.002 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.029 -0.824 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.323 -1.333 -1.722 1.00 0.00 H new ATOM 173 N CYS A 15 9.003 -4.724 1.222 1.00 0.00 N ATOM 174 CA CYS A 15 9.104 -5.663 2.332 1.00 0.00 C ATOM 175 C CYS A 15 8.373 -6.964 2.013 1.00 0.00 C ATOM 176 O CYS A 15 7.893 -7.655 2.911 1.00 0.00 O ATOM 177 CB CYS A 15 8.529 -5.043 3.607 1.00 0.00 C ATOM 178 SG CYS A 15 6.873 -4.313 3.396 1.00 0.00 S ATOM 0 H CYS A 15 8.051 -4.433 1.001 1.00 0.00 H new ATOM 0 HA CYS A 15 10.159 -5.888 2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.481 -5.809 4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.212 -4.272 3.963 1.00 0.00 H new ATOM 0 HG CYS A 15 6.809 -3.706 2.248 1.00 0.00 H new ATOM 183 N GLU A 16 8.294 -7.291 0.727 1.00 0.00 N ATOM 184 CA GLU A 16 7.622 -8.509 0.289 1.00 0.00 C ATOM 185 C GLU A 16 6.438 -8.833 1.196 1.00 0.00 C ATOM 186 O GLU A 16 6.188 -9.994 1.519 1.00 0.00 O ATOM 187 CB GLU A 16 8.603 -9.683 0.273 1.00 0.00 C ATOM 188 CG GLU A 16 9.435 -9.764 -0.995 1.00 0.00 C ATOM 189 CD GLU A 16 10.307 -11.004 -1.043 1.00 0.00 C ATOM 190 OE1 GLU A 16 11.230 -11.112 -0.209 1.00 0.00 O ATOM 191 OE2 GLU A 16 10.065 -11.866 -1.914 1.00 0.00 O ATOM 0 H GLU A 16 8.687 -6.730 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 16 7.249 -8.344 -0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.271 -9.599 1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.046 -10.612 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.773 -9.757 -1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 16 10.066 -8.878 -1.068 1.00 0.00 H new ATOM 198 N LYS A 17 5.712 -7.798 1.604 1.00 0.00 N ATOM 199 CA LYS A 17 4.554 -7.970 2.473 1.00 0.00 C ATOM 200 C LYS A 17 3.271 -8.082 1.655 1.00 0.00 C ATOM 201 O LYS A 17 3.288 -7.932 0.433 1.00 0.00 O ATOM 202 CB LYS A 17 4.447 -6.798 3.451 1.00 0.00 C ATOM 203 CG LYS A 17 5.193 -7.024 4.755 1.00 0.00 C ATOM 204 CD LYS A 17 4.943 -5.896 5.743 1.00 0.00 C ATOM 205 CE LYS A 17 3.519 -5.928 6.277 1.00 0.00 C ATOM 206 NZ LYS A 17 3.285 -4.868 7.296 1.00 0.00 N ATOM 0 H LYS A 17 5.905 -6.830 1.346 1.00 0.00 H new ATOM 0 HA LYS A 17 4.687 -8.894 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.834 -5.899 2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.395 -6.614 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.880 -7.971 5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.262 -7.104 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.646 -5.975 6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.129 -4.938 5.258 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.819 -5.799 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.318 -6.905 6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.303 -4.923 7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.936 -5.005 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.452 -3.934 6.870 1.00 0.00 H new ATOM 220 N SER A 18 2.161 -8.345 2.336 1.00 0.00 N ATOM 221 CA SER A 18 0.870 -8.479 1.672 1.00 0.00 C ATOM 222 C SER A 18 -0.227 -7.779 2.469 1.00 0.00 C ATOM 223 O SER A 18 -0.137 -7.652 3.691 1.00 0.00 O ATOM 224 CB SER A 18 0.519 -9.956 1.488 1.00 0.00 C ATOM 225 OG SER A 18 1.006 -10.446 0.251 1.00 0.00 O ATOM 0 H SER A 18 2.130 -8.470 3.348 1.00 0.00 H new ATOM 0 HA SER A 18 0.942 -8.005 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.943 -10.538 2.306 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.562 -10.084 1.533 1.00 0.00 H new ATOM 0 HG SER A 18 0.770 -11.393 0.158 1.00 0.00 H new ATOM 231 N PHE A 19 -1.261 -7.326 1.769 1.00 0.00 N ATOM 232 CA PHE A 19 -2.376 -6.638 2.410 1.00 0.00 C ATOM 233 C PHE A 19 -3.706 -7.080 1.808 1.00 0.00 C ATOM 234 O PHE A 19 -3.800 -7.349 0.610 1.00 0.00 O ATOM 235 CB PHE A 19 -2.217 -5.123 2.267 1.00 0.00 C ATOM 236 CG PHE A 19 -0.998 -4.580 2.957 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.215 -4.506 2.292 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.066 -4.144 4.270 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.338 -4.008 2.925 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.054 -3.644 4.908 1.00 0.00 C ATOM 241 CZ PHE A 19 1.257 -3.575 4.234 1.00 0.00 C ATOM 0 H PHE A 19 -1.351 -7.423 0.758 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.372 -6.899 3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.169 -4.869 1.208 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.102 -4.633 2.672 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.284 -4.841 1.268 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.005 -4.195 4.801 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.278 -3.957 2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.012 -3.308 5.932 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.133 -3.183 4.729 1.00 0.00 H new ATOM 251 N SER A 20 -4.734 -7.154 2.648 1.00 0.00 N ATOM 252 CA SER A 20 -6.059 -7.567 2.201 1.00 0.00 C ATOM 253 C SER A 20 -6.695 -6.495 1.323 1.00 0.00 C ATOM 254 O SER A 20 -7.277 -6.796 0.281 1.00 0.00 O ATOM 255 CB SER A 20 -6.958 -7.857 3.404 1.00 0.00 C ATOM 256 OG SER A 20 -6.796 -9.192 3.853 1.00 0.00 O ATOM 0 H SER A 20 -4.674 -6.933 3.642 1.00 0.00 H new ATOM 0 HA SER A 20 -5.949 -8.477 1.611 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.721 -7.167 4.214 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.000 -7.685 3.133 1.00 0.00 H new ATOM 0 HG SER A 20 -7.380 -9.351 4.624 1.00 0.00 H new ATOM 262 N GLU A 21 -6.579 -5.242 1.752 1.00 0.00 N ATOM 263 CA GLU A 21 -7.144 -4.124 1.004 1.00 0.00 C ATOM 264 C GLU A 21 -6.124 -3.556 0.021 1.00 0.00 C ATOM 265 O GLU A 21 -4.945 -3.906 0.063 1.00 0.00 O ATOM 266 CB GLU A 21 -7.612 -3.026 1.962 1.00 0.00 C ATOM 267 CG GLU A 21 -8.682 -3.486 2.938 1.00 0.00 C ATOM 268 CD GLU A 21 -9.209 -2.355 3.800 1.00 0.00 C ATOM 269 OE1 GLU A 21 -9.799 -1.407 3.240 1.00 0.00 O ATOM 270 OE2 GLU A 21 -9.032 -2.418 5.035 1.00 0.00 O ATOM 0 H GLU A 21 -6.100 -4.976 2.612 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.000 -4.493 0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.754 -2.656 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.998 -2.189 1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.508 -3.930 2.383 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.272 -4.266 3.579 1.00 0.00 H new ATOM 277 N ASP A 22 -6.588 -2.679 -0.862 1.00 0.00 N ATOM 278 CA ASP A 22 -5.718 -2.062 -1.856 1.00 0.00 C ATOM 279 C ASP A 22 -5.234 -0.695 -1.381 1.00 0.00 C ATOM 280 O ASP A 22 -4.335 -0.102 -1.977 1.00 0.00 O ATOM 281 CB ASP A 22 -6.451 -1.921 -3.191 1.00 0.00 C ATOM 282 CG ASP A 22 -5.621 -1.200 -4.234 1.00 0.00 C ATOM 283 OD1 ASP A 22 -5.587 0.049 -4.206 1.00 0.00 O ATOM 284 OD2 ASP A 22 -5.005 -1.883 -5.078 1.00 0.00 O ATOM 0 H ASP A 22 -7.562 -2.379 -0.910 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.851 -2.708 -1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.716 -2.911 -3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.384 -1.379 -3.035 1.00 0.00 H new ATOM 289 N ARG A 23 -5.837 -0.202 -0.304 1.00 0.00 N ATOM 290 CA ARG A 23 -5.469 1.096 0.250 1.00 0.00 C ATOM 291 C ARG A 23 -4.378 0.947 1.306 1.00 0.00 C ATOM 292 O ARG A 23 -3.594 1.868 1.538 1.00 0.00 O ATOM 293 CB ARG A 23 -6.695 1.780 0.860 1.00 0.00 C ATOM 294 CG ARG A 23 -7.264 1.048 2.064 1.00 0.00 C ATOM 295 CD ARG A 23 -8.445 1.795 2.663 1.00 0.00 C ATOM 296 NE ARG A 23 -8.949 1.146 3.870 1.00 0.00 N ATOM 297 CZ ARG A 23 -8.440 1.349 5.080 1.00 0.00 C ATOM 298 NH1 ARG A 23 -7.419 2.179 5.243 1.00 0.00 N ATOM 299 NH2 ARG A 23 -8.953 0.721 6.131 1.00 0.00 N ATOM 0 H ARG A 23 -6.582 -0.681 0.202 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.083 1.713 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.425 2.794 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.470 1.866 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.578 0.047 1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.487 0.928 2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.146 2.816 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.245 1.859 1.925 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.735 0.502 3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.022 2.664 4.438 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.030 2.333 6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.739 0.082 6.010 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.561 0.877 7.060 1.00 0.00 H new ATOM 313 N LEU A 24 -4.335 -0.218 1.943 1.00 0.00 N ATOM 314 CA LEU A 24 -3.340 -0.488 2.976 1.00 0.00 C ATOM 315 C LEU A 24 -1.930 -0.465 2.393 1.00 0.00 C ATOM 316 O LEU A 24 -1.063 0.266 2.872 1.00 0.00 O ATOM 317 CB LEU A 24 -3.611 -1.843 3.631 1.00 0.00 C ATOM 318 CG LEU A 24 -4.833 -1.913 4.548 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.088 -3.346 4.990 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.647 -1.005 5.755 1.00 0.00 C ATOM 0 H LEU A 24 -4.977 -0.990 1.763 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.414 0.295 3.731 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.729 -2.587 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.731 -2.127 4.209 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.703 -1.567 3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.961 -3.376 5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.267 -3.970 4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.219 -3.720 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.526 -1.068 6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.766 -1.320 6.315 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.515 0.024 5.420 1.00 0.00 H new ATOM 332 N ILE A 25 -1.711 -1.268 1.358 1.00 0.00 N ATOM 333 CA ILE A 25 -0.407 -1.337 0.709 1.00 0.00 C ATOM 334 C ILE A 25 0.064 0.047 0.275 1.00 0.00 C ATOM 335 O ILE A 25 1.253 0.359 0.343 1.00 0.00 O ATOM 336 CB ILE A 25 -0.439 -2.265 -0.520 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.917 -2.256 -1.228 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.545 -1.841 -1.476 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.959 -3.117 -0.549 1.00 0.00 C ATOM 0 H ILE A 25 -2.418 -1.880 0.951 1.00 0.00 H new ATOM 0 HA ILE A 25 0.290 -1.742 1.442 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.646 -3.281 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.785 -2.601 -2.253 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.283 -1.231 -1.281 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.555 -2.506 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.507 -1.894 -0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.367 -0.818 -1.808 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.895 -3.063 -1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.120 -2.759 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.614 -4.151 -0.519 1.00 0.00 H new ATOM 351 N LYS A 26 -0.876 0.873 -0.170 1.00 0.00 N ATOM 352 CA LYS A 26 -0.558 2.226 -0.613 1.00 0.00 C ATOM 353 C LYS A 26 -0.125 3.096 0.563 1.00 0.00 C ATOM 354 O LYS A 26 1.041 3.475 0.670 1.00 0.00 O ATOM 355 CB LYS A 26 -1.769 2.855 -1.307 1.00 0.00 C ATOM 356 CG LYS A 26 -1.932 2.423 -2.754 1.00 0.00 C ATOM 357 CD LYS A 26 -2.645 3.485 -3.575 1.00 0.00 C ATOM 358 CE LYS A 26 -3.293 2.888 -4.815 1.00 0.00 C ATOM 359 NZ LYS A 26 -2.323 2.751 -5.937 1.00 0.00 N ATOM 0 H LYS A 26 -1.865 0.630 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 26 0.268 2.165 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.671 2.593 -0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.676 3.940 -1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.952 2.223 -3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.495 1.491 -2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.406 3.970 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.934 4.257 -3.870 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.708 1.910 -4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.125 3.518 -5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.803 2.341 -6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.946 3.688 -6.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.542 2.129 -5.647 1.00 0.00 H new ATOM 373 N SER A 27 -1.071 3.407 1.443 1.00 0.00 N ATOM 374 CA SER A 27 -0.787 4.233 2.610 1.00 0.00 C ATOM 375 C SER A 27 0.389 3.669 3.403 1.00 0.00 C ATOM 376 O SER A 27 0.979 4.358 4.236 1.00 0.00 O ATOM 377 CB SER A 27 -2.022 4.328 3.507 1.00 0.00 C ATOM 378 OG SER A 27 -1.824 5.266 4.551 1.00 0.00 O ATOM 0 H SER A 27 -2.041 3.099 1.370 1.00 0.00 H new ATOM 0 HA SER A 27 -0.522 5.231 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.887 4.620 2.911 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.243 3.349 3.931 1.00 0.00 H new ATOM 0 HG SER A 27 -0.867 5.334 4.753 1.00 0.00 H new ATOM 384 N HIS A 28 0.724 2.411 3.137 1.00 0.00 N ATOM 385 CA HIS A 28 1.829 1.752 3.824 1.00 0.00 C ATOM 386 C HIS A 28 3.171 2.264 3.309 1.00 0.00 C ATOM 387 O HIS A 28 3.903 2.947 4.026 1.00 0.00 O ATOM 388 CB HIS A 28 1.743 0.237 3.639 1.00 0.00 C ATOM 389 CG HIS A 28 3.056 -0.463 3.808 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.596 -0.764 5.040 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.939 -0.923 2.890 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.754 -1.377 4.874 1.00 0.00 C ATOM 393 NE2 HIS A 28 4.985 -1.487 3.578 1.00 0.00 N ATOM 0 H HIS A 28 0.246 1.827 2.451 1.00 0.00 H new ATOM 0 HA HIS A 28 1.754 1.985 4.886 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.030 -0.168 4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.352 0.022 2.645 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.168 -0.547 5.940 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.839 -0.858 1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.402 -1.729 5.663 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.807 -1.920 3.157 1.00 0.00 H new ATOM 401 N ILE A 29 3.488 1.929 2.063 1.00 0.00 N ATOM 402 CA ILE A 29 4.741 2.355 1.452 1.00 0.00 C ATOM 403 C ILE A 29 4.997 3.838 1.700 1.00 0.00 C ATOM 404 O ILE A 29 6.142 4.266 1.845 1.00 0.00 O ATOM 405 CB ILE A 29 4.746 2.092 -0.065 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.557 0.600 -0.346 1.00 0.00 C ATOM 407 CG2 ILE A 29 6.042 2.593 -0.685 1.00 0.00 C ATOM 408 CD1 ILE A 29 4.424 0.274 -1.818 1.00 0.00 C ATOM 0 H ILE A 29 2.894 1.364 1.456 1.00 0.00 H new ATOM 0 HA ILE A 29 5.534 1.769 1.917 1.00 0.00 H new ATOM 0 HB ILE A 29 3.916 2.636 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.405 0.051 0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.667 0.250 0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.031 2.400 -1.758 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.139 3.665 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.887 2.074 -0.232 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.293 -0.801 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.559 0.795 -2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.324 0.593 -2.344 1.00 0.00 H new ATOM 420 N LYS A 30 3.922 4.618 1.750 1.00 0.00 N ATOM 421 CA LYS A 30 4.029 6.053 1.984 1.00 0.00 C ATOM 422 C LYS A 30 4.828 6.340 3.251 1.00 0.00 C ATOM 423 O LYS A 30 5.899 6.945 3.199 1.00 0.00 O ATOM 424 CB LYS A 30 2.636 6.677 2.095 1.00 0.00 C ATOM 425 CG LYS A 30 1.955 6.887 0.754 1.00 0.00 C ATOM 426 CD LYS A 30 0.646 7.645 0.905 1.00 0.00 C ATOM 427 CE LYS A 30 -0.163 7.622 -0.382 1.00 0.00 C ATOM 428 NZ LYS A 30 -1.426 8.401 -0.257 1.00 0.00 N ATOM 0 H LYS A 30 2.967 4.280 1.632 1.00 0.00 H new ATOM 0 HA LYS A 30 4.553 6.496 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.009 6.037 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.716 7.636 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.621 7.438 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.765 5.921 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.060 7.205 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.853 8.677 1.188 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.437 8.031 -1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.397 6.591 -0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.949 8.361 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.010 7.996 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.202 9.391 -0.031 1.00 0.00 H new ATOM 442 N THR A 31 4.301 5.901 4.390 1.00 0.00 N ATOM 443 CA THR A 31 4.966 6.111 5.670 1.00 0.00 C ATOM 444 C THR A 31 6.099 5.111 5.872 1.00 0.00 C ATOM 445 O THR A 31 7.221 5.489 6.205 1.00 0.00 O ATOM 446 CB THR A 31 3.975 5.990 6.844 1.00 0.00 C ATOM 447 OG1 THR A 31 4.654 6.220 8.084 1.00 0.00 O ATOM 448 CG2 THR A 31 3.324 4.616 6.864 1.00 0.00 C ATOM 0 H THR A 31 3.416 5.398 4.452 1.00 0.00 H new ATOM 0 HA THR A 31 5.375 7.121 5.651 1.00 0.00 H new ATOM 0 HB THR A 31 3.196 6.741 6.712 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.017 6.143 8.825 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.629 4.555 7.701 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.783 4.456 5.931 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.092 3.851 6.974 1.00 0.00 H new ATOM 456 N ASN A 32 5.797 3.833 5.667 1.00 0.00 N ATOM 457 CA ASN A 32 6.792 2.778 5.827 1.00 0.00 C ATOM 458 C ASN A 32 8.031 3.067 4.985 1.00 0.00 C ATOM 459 O ASN A 32 9.152 3.073 5.493 1.00 0.00 O ATOM 460 CB ASN A 32 6.197 1.424 5.432 1.00 0.00 C ATOM 461 CG ASN A 32 5.282 0.860 6.502 1.00 0.00 C ATOM 462 OD1 ASN A 32 4.077 1.409 6.598 1.00 0.00 O flip ATOM 463 ND2 ASN A 32 5.656 -0.057 7.233 1.00 0.00 N flip ATOM 0 H ASN A 32 4.872 3.503 5.390 1.00 0.00 H new ATOM 0 HA ASN A 32 7.087 2.746 6.876 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.640 1.533 4.502 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.005 0.718 5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.592 -0.448 7.123 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.030 -0.426 7.949 1.00 0.00 H new ATOM 470 N HIS A 33 7.820 3.307 3.694 1.00 0.00 N ATOM 471 CA HIS A 33 8.920 3.598 2.782 1.00 0.00 C ATOM 472 C HIS A 33 8.733 4.962 2.124 1.00 0.00 C ATOM 473 O HIS A 33 8.238 5.074 1.002 1.00 0.00 O ATOM 474 CB HIS A 33 9.023 2.511 1.711 1.00 0.00 C ATOM 475 CG HIS A 33 8.658 1.146 2.206 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.151 0.614 3.379 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.842 0.202 1.680 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.655 -0.598 3.552 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.857 -0.872 2.536 1.00 0.00 N ATOM 0 H HIS A 33 6.898 3.306 3.257 1.00 0.00 H new ATOM 0 HA HIS A 33 9.844 3.617 3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.372 2.772 0.877 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.042 2.488 1.325 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.797 1.083 4.014 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.283 0.279 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.866 -1.254 4.384 1.00 0.00 H new ATOM 487 N PRO A 34 9.137 6.023 2.836 1.00 0.00 N ATOM 488 CA PRO A 34 9.024 7.399 2.341 1.00 0.00 C ATOM 489 C PRO A 34 9.985 7.682 1.191 1.00 0.00 C ATOM 490 O PRO A 34 9.583 8.190 0.146 1.00 0.00 O ATOM 491 CB PRO A 34 9.388 8.246 3.563 1.00 0.00 C ATOM 492 CG PRO A 34 10.248 7.361 4.396 1.00 0.00 C ATOM 493 CD PRO A 34 9.736 5.963 4.180 1.00 0.00 C ATOM 0 HA PRO A 34 8.032 7.608 1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.918 9.153 3.272 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.497 8.558 4.108 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.294 7.443 4.101 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.191 7.639 5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.540 5.229 4.229 1.00 0.00 H new ATOM 0 HD3 PRO A 34 9.002 5.683 4.935 1.00 0.00 H new ATOM 501 N GLU A 35 11.256 7.348 1.392 1.00 0.00 N ATOM 502 CA GLU A 35 12.273 7.567 0.371 1.00 0.00 C ATOM 503 C GLU A 35 12.455 6.322 -0.492 1.00 0.00 C ATOM 504 O GLU A 35 13.579 5.891 -0.751 1.00 0.00 O ATOM 505 CB GLU A 35 13.605 7.950 1.020 1.00 0.00 C ATOM 506 CG GLU A 35 13.450 8.681 2.343 1.00 0.00 C ATOM 507 CD GLU A 35 12.805 10.044 2.184 1.00 0.00 C ATOM 508 OE1 GLU A 35 12.111 10.257 1.169 1.00 0.00 O ATOM 509 OE2 GLU A 35 12.994 10.897 3.077 1.00 0.00 O ATOM 0 H GLU A 35 11.605 6.925 2.252 1.00 0.00 H new ATOM 0 HA GLU A 35 11.939 8.385 -0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.194 7.047 1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.168 8.579 0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.848 8.075 3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.430 8.799 2.806 1.00 0.00 H new