USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 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 169:sc= -0.523 USER MOD Set 1.2: A 15 CYS SG : rot -35:sc= -1.52 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -8.35! C(o=-24!,f=-24!) USER MOD Set 1.4: A 32 ASN : amide:sc= -4.92! C(o=-24!,f=-24!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -8.34! C(o=-24!,f=-25!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -148:sc= -0.354 (180deg=-1.42!) 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 -35:sc= 1.15 USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0545 (180deg=-0.354) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -1.975 -7.560 -3.711 1.00 0.00 N ATOM 102 CA TYR A 10 -1.017 -6.462 -3.669 1.00 0.00 C ATOM 103 C TYR A 10 0.075 -6.731 -2.637 1.00 0.00 C ATOM 104 O TYR A 10 -0.208 -6.945 -1.459 1.00 0.00 O ATOM 105 CB TYR A 10 -1.730 -5.148 -3.343 1.00 0.00 C ATOM 106 CG TYR A 10 -2.974 -4.913 -4.170 1.00 0.00 C ATOM 107 CD1 TYR A 10 -2.906 -4.829 -5.555 1.00 0.00 C ATOM 108 CD2 TYR A 10 -4.217 -4.777 -3.565 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.040 -4.613 -6.314 1.00 0.00 C ATOM 110 CE2 TYR A 10 -5.357 -4.563 -4.316 1.00 0.00 C ATOM 111 CZ TYR A 10 -5.263 -4.481 -5.690 1.00 0.00 C ATOM 112 OH TYR A 10 -6.395 -4.268 -6.442 1.00 0.00 O ATOM 0 HA TYR A 10 -0.551 -6.381 -4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.000 -5.143 -2.287 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.038 -4.320 -3.499 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.950 -4.934 -6.047 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.294 -4.840 -2.490 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.969 -4.548 -7.390 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.316 -4.461 -3.830 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.173 -4.199 -5.850 1.00 0.00 H new ATOM 122 N SER A 11 1.324 -6.717 -3.091 1.00 0.00 N ATOM 123 CA SER A 11 2.460 -6.962 -2.209 1.00 0.00 C ATOM 124 C SER A 11 3.514 -5.870 -2.365 1.00 0.00 C ATOM 125 O SER A 11 3.742 -5.363 -3.464 1.00 0.00 O ATOM 126 CB SER A 11 3.078 -8.329 -2.507 1.00 0.00 C ATOM 127 OG SER A 11 3.892 -8.280 -3.666 1.00 0.00 O ATOM 0 H SER A 11 1.575 -6.539 -4.063 1.00 0.00 H new ATOM 0 HA SER A 11 2.099 -6.951 -1.180 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.673 -8.656 -1.654 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.287 -9.066 -2.645 1.00 0.00 H new ATOM 0 HG SER A 11 4.276 -9.166 -3.833 1.00 0.00 H new ATOM 133 N CYS A 12 4.154 -5.513 -1.257 1.00 0.00 N ATOM 134 CA CYS A 12 5.184 -4.481 -1.268 1.00 0.00 C ATOM 135 C CYS A 12 6.534 -5.064 -1.676 1.00 0.00 C ATOM 136 O CYS A 12 7.108 -5.907 -0.987 1.00 0.00 O ATOM 137 CB CYS A 12 5.295 -3.827 0.111 1.00 0.00 C ATOM 138 SG CYS A 12 6.470 -2.437 0.183 1.00 0.00 S ATOM 0 H CYS A 12 3.978 -5.923 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 12 4.898 -3.725 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.310 -3.472 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.598 -4.582 0.836 1.00 0.00 H new ATOM 0 HG CYS A 12 6.320 -1.800 1.306 1.00 0.00 H new ATOM 143 N PRO A 13 7.054 -4.605 -2.824 1.00 0.00 N ATOM 144 CA PRO A 13 8.342 -5.066 -3.350 1.00 0.00 C ATOM 145 C PRO A 13 9.518 -4.581 -2.510 1.00 0.00 C ATOM 146 O PRO A 13 10.676 -4.839 -2.838 1.00 0.00 O ATOM 147 CB PRO A 13 8.394 -4.450 -4.750 1.00 0.00 C ATOM 148 CG PRO A 13 7.516 -3.249 -4.669 1.00 0.00 C ATOM 149 CD PRO A 13 6.424 -3.600 -3.697 1.00 0.00 C ATOM 0 HA PRO A 13 8.419 -6.153 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.413 -4.178 -5.025 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.037 -5.151 -5.504 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.076 -2.378 -4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.103 -3.001 -5.647 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.093 -2.728 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.548 -4.002 -4.205 1.00 0.00 H new ATOM 157 N VAL A 14 9.214 -3.878 -1.424 1.00 0.00 N ATOM 158 CA VAL A 14 10.246 -3.358 -0.536 1.00 0.00 C ATOM 159 C VAL A 14 10.463 -4.283 0.656 1.00 0.00 C ATOM 160 O VAL A 14 11.598 -4.607 1.007 1.00 0.00 O ATOM 161 CB VAL A 14 9.888 -1.951 -0.021 1.00 0.00 C ATOM 162 CG1 VAL A 14 11.014 -1.392 0.835 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.580 -1.021 -1.185 1.00 0.00 C ATOM 0 H VAL A 14 8.261 -3.655 -1.138 1.00 0.00 H new ATOM 0 HA VAL A 14 11.165 -3.300 -1.120 1.00 0.00 H new ATOM 0 HB VAL A 14 8.996 -2.027 0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.742 -0.398 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.182 -2.048 1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.926 -1.329 0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.329 -0.031 -0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.453 -0.949 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.737 -1.415 -1.753 1.00 0.00 H new ATOM 173 N CYS A 15 9.366 -4.707 1.275 1.00 0.00 N ATOM 174 CA CYS A 15 9.434 -5.596 2.429 1.00 0.00 C ATOM 175 C CYS A 15 8.471 -6.769 2.269 1.00 0.00 C ATOM 176 O CYS A 15 7.921 -7.270 3.249 1.00 0.00 O ATOM 177 CB CYS A 15 9.111 -4.828 3.711 1.00 0.00 C ATOM 178 SG CYS A 15 7.508 -3.963 3.676 1.00 0.00 S ATOM 0 H CYS A 15 8.419 -4.449 0.997 1.00 0.00 H new ATOM 0 HA CYS A 15 10.449 -5.988 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.118 -5.524 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.901 -4.100 3.894 1.00 0.00 H new ATOM 0 HG CYS A 15 7.276 -3.528 2.473 1.00 0.00 H new ATOM 183 N GLU A 16 8.274 -7.201 1.027 1.00 0.00 N ATOM 184 CA GLU A 16 7.378 -8.315 0.740 1.00 0.00 C ATOM 185 C GLU A 16 6.197 -8.326 1.707 1.00 0.00 C ATOM 186 O GLU A 16 5.937 -9.327 2.375 1.00 0.00 O ATOM 187 CB GLU A 16 8.133 -9.642 0.825 1.00 0.00 C ATOM 188 CG GLU A 16 7.365 -10.818 0.246 1.00 0.00 C ATOM 189 CD GLU A 16 8.187 -12.092 0.211 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.383 -12.016 -0.138 1.00 0.00 O ATOM 191 OE2 GLU A 16 7.634 -13.165 0.532 1.00 0.00 O ATOM 0 H GLU A 16 8.722 -6.797 0.205 1.00 0.00 H new ATOM 0 HA GLU A 16 6.996 -8.188 -0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.082 -9.544 0.298 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.367 -9.851 1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.466 -10.987 0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.040 -10.572 -0.765 1.00 0.00 H new ATOM 198 N LYS A 17 5.486 -7.206 1.777 1.00 0.00 N ATOM 199 CA LYS A 17 4.333 -7.085 2.661 1.00 0.00 C ATOM 200 C LYS A 17 3.034 -7.313 1.894 1.00 0.00 C ATOM 201 O LYS A 17 2.780 -6.667 0.878 1.00 0.00 O ATOM 202 CB LYS A 17 4.313 -5.704 3.320 1.00 0.00 C ATOM 203 CG LYS A 17 3.664 -5.696 4.693 1.00 0.00 C ATOM 204 CD LYS A 17 4.678 -5.965 5.792 1.00 0.00 C ATOM 205 CE LYS A 17 4.897 -7.457 5.994 1.00 0.00 C ATOM 206 NZ LYS A 17 3.610 -8.194 6.120 1.00 0.00 N ATOM 0 H LYS A 17 5.688 -6.368 1.231 1.00 0.00 H new ATOM 0 HA LYS A 17 4.417 -7.849 3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.336 -5.338 3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.780 -5.009 2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.187 -4.731 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.878 -6.451 4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.625 -5.488 5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.334 -5.517 6.724 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.464 -7.858 5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.497 -7.618 6.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.737 -9.008 6.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.884 -7.560 6.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.309 -8.529 5.183 1.00 0.00 H new ATOM 220 N SER A 18 2.214 -8.235 2.389 1.00 0.00 N ATOM 221 CA SER A 18 0.942 -8.550 1.749 1.00 0.00 C ATOM 222 C SER A 18 -0.225 -7.995 2.560 1.00 0.00 C ATOM 223 O SER A 18 -0.212 -8.026 3.791 1.00 0.00 O ATOM 224 CB SER A 18 0.791 -10.063 1.584 1.00 0.00 C ATOM 225 OG SER A 18 0.507 -10.685 2.825 1.00 0.00 O ATOM 0 H SER A 18 2.408 -8.777 3.231 1.00 0.00 H new ATOM 0 HA SER A 18 0.932 -8.083 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.009 -10.277 0.875 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.707 -10.480 1.166 1.00 0.00 H new ATOM 0 HG SER A 18 0.413 -11.651 2.693 1.00 0.00 H new ATOM 231 N PHE A 19 -1.235 -7.489 1.861 1.00 0.00 N ATOM 232 CA PHE A 19 -2.411 -6.926 2.514 1.00 0.00 C ATOM 233 C PHE A 19 -3.691 -7.399 1.831 1.00 0.00 C ATOM 234 O PHE A 19 -3.656 -7.927 0.720 1.00 0.00 O ATOM 235 CB PHE A 19 -2.347 -5.397 2.500 1.00 0.00 C ATOM 236 CG PHE A 19 -1.259 -4.835 3.370 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.042 -4.742 2.901 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.537 -4.400 4.655 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.045 -4.226 3.700 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.538 -3.883 5.458 1.00 0.00 C ATOM 241 CZ PHE A 19 0.754 -3.795 4.980 1.00 0.00 C ATOM 0 H PHE A 19 -1.263 -7.457 0.842 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.422 -7.272 3.547 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.194 -5.057 1.476 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.307 -4.998 2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.275 -5.076 1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.546 -4.466 5.034 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.055 -4.160 3.324 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.768 -3.548 6.459 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.536 -3.390 5.605 1.00 0.00 H new ATOM 251 N SER A 20 -4.821 -7.205 2.504 1.00 0.00 N ATOM 252 CA SER A 20 -6.112 -7.615 1.965 1.00 0.00 C ATOM 253 C SER A 20 -6.699 -6.525 1.074 1.00 0.00 C ATOM 254 O SER A 20 -7.189 -6.801 -0.021 1.00 0.00 O ATOM 255 CB SER A 20 -7.084 -7.938 3.102 1.00 0.00 C ATOM 256 OG SER A 20 -8.190 -8.688 2.630 1.00 0.00 O ATOM 0 H SER A 20 -4.868 -6.766 3.424 1.00 0.00 H new ATOM 0 HA SER A 20 -5.959 -8.510 1.362 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.565 -8.499 3.880 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.436 -7.012 3.558 1.00 0.00 H new ATOM 0 HG SER A 20 -8.795 -8.883 3.376 1.00 0.00 H new ATOM 262 N GLU A 21 -6.646 -5.285 1.552 1.00 0.00 N ATOM 263 CA GLU A 21 -7.173 -4.153 0.798 1.00 0.00 C ATOM 264 C GLU A 21 -6.064 -3.455 0.018 1.00 0.00 C ATOM 265 O GLU A 21 -4.887 -3.787 0.160 1.00 0.00 O ATOM 266 CB GLU A 21 -7.854 -3.158 1.740 1.00 0.00 C ATOM 267 CG GLU A 21 -8.924 -3.785 2.618 1.00 0.00 C ATOM 268 CD GLU A 21 -10.199 -4.090 1.856 1.00 0.00 C ATOM 269 OE1 GLU A 21 -10.897 -3.134 1.458 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.499 -5.287 1.657 1.00 0.00 O ATOM 0 H GLU A 21 -6.244 -5.039 2.457 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.908 -4.532 0.088 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.098 -2.697 2.376 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.303 -2.360 1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.537 -4.706 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.151 -3.111 3.444 1.00 0.00 H new ATOM 277 N ASP A 22 -6.448 -2.486 -0.805 1.00 0.00 N ATOM 278 CA ASP A 22 -5.486 -1.739 -1.608 1.00 0.00 C ATOM 279 C ASP A 22 -5.020 -0.487 -0.872 1.00 0.00 C ATOM 280 O ASP A 22 -3.823 -0.206 -0.801 1.00 0.00 O ATOM 281 CB ASP A 22 -6.103 -1.355 -2.954 1.00 0.00 C ATOM 282 CG ASP A 22 -5.057 -1.143 -4.031 1.00 0.00 C ATOM 283 OD1 ASP A 22 -3.855 -1.290 -3.727 1.00 0.00 O ATOM 284 OD2 ASP A 22 -5.440 -0.829 -5.177 1.00 0.00 O ATOM 0 H ASP A 22 -7.418 -2.199 -0.934 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.621 -2.379 -1.783 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.793 -2.137 -3.271 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.688 -0.443 -2.835 1.00 0.00 H new ATOM 289 N ARG A 23 -5.973 0.263 -0.328 1.00 0.00 N ATOM 290 CA ARG A 23 -5.660 1.486 0.400 1.00 0.00 C ATOM 291 C ARG A 23 -4.619 1.223 1.484 1.00 0.00 C ATOM 292 O ARG A 23 -3.949 2.144 1.954 1.00 0.00 O ATOM 293 CB ARG A 23 -6.928 2.071 1.027 1.00 0.00 C ATOM 294 CG ARG A 23 -7.396 1.323 2.264 1.00 0.00 C ATOM 295 CD ARG A 23 -8.428 0.262 1.917 1.00 0.00 C ATOM 296 NE ARG A 23 -9.783 0.805 1.888 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.776 0.269 1.188 1.00 0.00 C ATOM 298 NH1 ARG A 23 -10.566 -0.821 0.462 1.00 0.00 N ATOM 299 NH2 ARG A 23 -11.982 0.821 1.213 1.00 0.00 N ATOM 0 H ARG A 23 -6.968 0.045 -0.378 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.248 2.205 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.746 3.113 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.726 2.065 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.541 0.855 2.752 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.823 2.028 2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.190 -0.171 0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.377 -0.546 2.647 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.978 1.643 2.436 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.640 -1.249 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.330 -1.231 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.148 1.659 1.771 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.743 0.408 0.675 1.00 0.00 H new ATOM 313 N LEU A 24 -4.488 -0.039 1.877 1.00 0.00 N ATOM 314 CA LEU A 24 -3.529 -0.425 2.906 1.00 0.00 C ATOM 315 C LEU A 24 -2.117 -0.502 2.333 1.00 0.00 C ATOM 316 O LEU A 24 -1.213 0.197 2.790 1.00 0.00 O ATOM 317 CB LEU A 24 -3.919 -1.773 3.516 1.00 0.00 C ATOM 318 CG LEU A 24 -5.221 -1.796 4.316 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.444 -3.167 4.935 1.00 0.00 C ATOM 320 CD2 LEU A 24 -5.205 -0.720 5.393 1.00 0.00 C ATOM 0 H LEU A 24 -5.034 -0.813 1.498 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.544 0.337 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.997 -2.504 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.110 -2.102 4.168 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.046 -1.589 3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.376 -3.164 5.501 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.501 -3.917 4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.615 -3.404 5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.140 -0.751 5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.370 -0.896 6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.093 0.259 4.927 1.00 0.00 H new ATOM 332 N ILE A 25 -1.938 -1.354 1.330 1.00 0.00 N ATOM 333 CA ILE A 25 -0.637 -1.520 0.693 1.00 0.00 C ATOM 334 C ILE A 25 -0.098 -0.186 0.188 1.00 0.00 C ATOM 335 O ILE A 25 1.106 0.067 0.232 1.00 0.00 O ATOM 336 CB ILE A 25 -0.709 -2.510 -0.485 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.655 -2.623 -1.168 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.772 -2.072 -1.481 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.601 -3.579 -0.474 1.00 0.00 C ATOM 0 H ILE A 25 -2.677 -1.940 0.941 1.00 0.00 H new ATOM 0 HA ILE A 25 0.037 -1.918 1.451 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.984 -3.492 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.511 -2.951 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.115 -1.636 -1.209 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.811 -2.782 -2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.743 -2.038 -0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.526 -1.082 -1.864 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.548 -3.609 -1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.775 -3.241 0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.162 -4.577 -0.456 1.00 0.00 H new ATOM 351 N LYS A 26 -0.999 0.667 -0.289 1.00 0.00 N ATOM 352 CA LYS A 26 -0.616 1.978 -0.800 1.00 0.00 C ATOM 353 C LYS A 26 -0.154 2.890 0.333 1.00 0.00 C ATOM 354 O LYS A 26 0.909 3.506 0.252 1.00 0.00 O ATOM 355 CB LYS A 26 -1.790 2.623 -1.540 1.00 0.00 C ATOM 356 CG LYS A 26 -1.830 2.292 -3.022 1.00 0.00 C ATOM 357 CD LYS A 26 -2.573 3.356 -3.811 1.00 0.00 C ATOM 358 CE LYS A 26 -4.068 3.312 -3.536 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.725 4.617 -3.826 1.00 0.00 N ATOM 0 H LYS A 26 -2.000 0.474 -0.332 1.00 0.00 H new ATOM 0 HA LYS A 26 0.213 1.841 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.722 2.298 -1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.735 3.705 -1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.813 2.199 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.314 1.326 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.183 4.341 -3.552 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.394 3.212 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.526 2.532 -4.144 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.238 3.044 -2.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.743 4.545 -3.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.306 5.357 -3.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.586 4.861 -4.827 1.00 0.00 H new ATOM 373 N SER A 27 -0.958 2.969 1.388 1.00 0.00 N ATOM 374 CA SER A 27 -0.632 3.807 2.536 1.00 0.00 C ATOM 375 C SER A 27 0.690 3.378 3.164 1.00 0.00 C ATOM 376 O SER A 27 1.525 4.213 3.513 1.00 0.00 O ATOM 377 CB SER A 27 -1.751 3.739 3.578 1.00 0.00 C ATOM 378 OG SER A 27 -1.886 2.426 4.095 1.00 0.00 O ATOM 0 H SER A 27 -1.840 2.463 1.472 1.00 0.00 H new ATOM 0 HA SER A 27 -0.532 4.835 2.187 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.538 4.433 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.692 4.055 3.127 1.00 0.00 H new ATOM 0 HG SER A 27 -1.695 1.775 3.388 1.00 0.00 H new ATOM 384 N HIS A 28 0.873 2.069 3.306 1.00 0.00 N ATOM 385 CA HIS A 28 2.094 1.526 3.891 1.00 0.00 C ATOM 386 C HIS A 28 3.329 2.095 3.197 1.00 0.00 C ATOM 387 O HIS A 28 4.070 2.887 3.780 1.00 0.00 O ATOM 388 CB HIS A 28 2.098 0.001 3.794 1.00 0.00 C ATOM 389 CG HIS A 28 3.472 -0.594 3.749 1.00 0.00 C ATOM 390 ND1 HIS A 28 4.124 -1.066 4.869 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.317 -0.792 2.711 1.00 0.00 C ATOM 392 CE1 HIS A 28 5.312 -1.528 4.521 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.454 -1.374 3.217 1.00 0.00 N ATOM 0 H HIS A 28 0.191 1.365 3.024 1.00 0.00 H new ATOM 0 HA HIS A 28 2.123 1.815 4.942 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.561 -0.410 4.649 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.552 -0.299 2.900 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.748 -1.059 5.817 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.132 -0.540 1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.043 -1.959 5.189 1.00 0.00 H new ATOM 401 N ILE A 29 3.543 1.685 1.952 1.00 0.00 N ATOM 402 CA ILE A 29 4.686 2.154 1.180 1.00 0.00 C ATOM 403 C ILE A 29 5.017 3.605 1.512 1.00 0.00 C ATOM 404 O ILE A 29 6.173 3.950 1.757 1.00 0.00 O ATOM 405 CB ILE A 29 4.432 2.032 -0.335 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.171 0.572 -0.713 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.614 2.584 -1.117 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.701 0.393 -2.140 1.00 0.00 C ATOM 0 H ILE A 29 2.940 1.029 1.456 1.00 0.00 H new ATOM 0 HA ILE A 29 5.530 1.520 1.451 1.00 0.00 H new ATOM 0 HB ILE A 29 3.549 2.618 -0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.086 -0.002 -0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.422 0.158 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.419 2.491 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.758 3.635 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.513 2.023 -0.862 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.536 -0.666 -2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.770 0.940 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.459 0.776 -2.823 1.00 0.00 H new ATOM 420 N LYS A 30 3.993 4.452 1.521 1.00 0.00 N ATOM 421 CA LYS A 30 4.172 5.866 1.827 1.00 0.00 C ATOM 422 C LYS A 30 4.787 6.050 3.211 1.00 0.00 C ATOM 423 O LYS A 30 5.857 6.644 3.352 1.00 0.00 O ATOM 424 CB LYS A 30 2.830 6.599 1.753 1.00 0.00 C ATOM 425 CG LYS A 30 2.181 6.541 0.381 1.00 0.00 C ATOM 426 CD LYS A 30 0.952 7.433 0.307 1.00 0.00 C ATOM 427 CE LYS A 30 0.407 7.514 -1.110 1.00 0.00 C ATOM 428 NZ LYS A 30 1.373 8.164 -2.039 1.00 0.00 N ATOM 0 H LYS A 30 3.030 4.183 1.320 1.00 0.00 H new ATOM 0 HA LYS A 30 4.852 6.289 1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.149 6.168 2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.979 7.642 2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.902 6.849 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.900 5.513 0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.180 7.047 0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.205 8.433 0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.177 6.511 -1.469 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.528 8.074 -1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.874 8.476 -2.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.805 8.986 -1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.116 7.484 -2.299 1.00 0.00 H new ATOM 442 N THR A 31 4.106 5.536 4.230 1.00 0.00 N ATOM 443 CA THR A 31 4.586 5.643 5.602 1.00 0.00 C ATOM 444 C THR A 31 5.867 4.842 5.800 1.00 0.00 C ATOM 445 O THR A 31 6.915 5.399 6.122 1.00 0.00 O ATOM 446 CB THR A 31 3.526 5.154 6.607 1.00 0.00 C ATOM 447 OG1 THR A 31 2.332 5.935 6.480 1.00 0.00 O ATOM 448 CG2 THR A 31 4.049 5.247 8.033 1.00 0.00 C ATOM 0 H THR A 31 3.220 5.041 4.131 1.00 0.00 H new ATOM 0 HA THR A 31 4.790 6.698 5.785 1.00 0.00 H new ATOM 0 HB THR A 31 3.302 4.110 6.386 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.663 5.616 7.121 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.283 4.896 8.725 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.941 4.628 8.135 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.298 6.283 8.262 1.00 0.00 H new ATOM 456 N ASN A 32 5.775 3.530 5.606 1.00 0.00 N ATOM 457 CA ASN A 32 6.928 2.652 5.763 1.00 0.00 C ATOM 458 C ASN A 32 8.101 3.136 4.917 1.00 0.00 C ATOM 459 O ASN A 32 9.228 3.245 5.403 1.00 0.00 O ATOM 460 CB ASN A 32 6.561 1.218 5.373 1.00 0.00 C ATOM 461 CG ASN A 32 5.889 0.465 6.504 1.00 0.00 C ATOM 462 OD1 ASN A 32 6.431 -0.511 7.023 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.702 0.915 6.892 1.00 0.00 N ATOM 0 H ASN A 32 4.914 3.052 5.340 1.00 0.00 H new ATOM 0 HA ASN A 32 7.227 2.672 6.811 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.897 1.238 4.509 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.462 0.685 5.070 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.202 0.448 7.649 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.290 1.728 6.434 1.00 0.00 H new ATOM 470 N HIS A 33 7.829 3.427 3.649 1.00 0.00 N ATOM 471 CA HIS A 33 8.862 3.901 2.735 1.00 0.00 C ATOM 472 C HIS A 33 8.504 5.276 2.178 1.00 0.00 C ATOM 473 O HIS A 33 7.967 5.407 1.078 1.00 0.00 O ATOM 474 CB HIS A 33 9.053 2.908 1.588 1.00 0.00 C ATOM 475 CG HIS A 33 9.012 1.476 2.023 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.942 0.923 2.878 1.00 0.00 N ATOM 477 CD2 HIS A 33 8.146 0.482 1.718 1.00 0.00 C ATOM 478 CE1 HIS A 33 9.650 -0.350 3.079 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.564 -0.642 2.386 1.00 0.00 N ATOM 0 H HIS A 33 6.902 3.343 3.231 1.00 0.00 H new ATOM 0 HA HIS A 33 9.795 3.985 3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.277 3.075 0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.009 3.105 1.103 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.732 1.419 3.291 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.286 0.559 1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 33 10.205 -1.035 3.703 1.00 0.00 H new ATOM 487 N PRO A 34 8.808 6.327 2.955 1.00 0.00 N ATOM 488 CA PRO A 34 8.527 7.711 2.560 1.00 0.00 C ATOM 489 C PRO A 34 9.416 8.178 1.412 1.00 0.00 C ATOM 490 O PRO A 34 8.945 8.816 0.472 1.00 0.00 O ATOM 491 CB PRO A 34 8.830 8.510 3.830 1.00 0.00 C ATOM 492 CG PRO A 34 9.808 7.674 4.580 1.00 0.00 C ATOM 493 CD PRO A 34 9.449 6.245 4.278 1.00 0.00 C ATOM 0 HA PRO A 34 7.507 7.832 2.197 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.247 9.489 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.926 8.682 4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.829 7.894 4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.751 7.873 5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.331 5.605 4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.773 5.833 5.027 1.00 0.00 H new ATOM 501 N GLU A 35 10.703 7.854 1.497 1.00 0.00 N ATOM 502 CA GLU A 35 11.656 8.242 0.464 1.00 0.00 C ATOM 503 C GLU A 35 12.348 7.016 -0.126 1.00 0.00 C ATOM 504 O GLU A 35 12.809 7.038 -1.267 1.00 0.00 O ATOM 505 CB GLU A 35 12.700 9.203 1.037 1.00 0.00 C ATOM 506 CG GLU A 35 13.707 8.531 1.956 1.00 0.00 C ATOM 507 CD GLU A 35 13.257 8.518 3.404 1.00 0.00 C ATOM 508 OE1 GLU A 35 13.193 9.605 4.014 1.00 0.00 O ATOM 509 OE2 GLU A 35 12.969 7.421 3.926 1.00 0.00 O ATOM 0 H GLU A 35 11.109 7.325 2.269 1.00 0.00 H new ATOM 0 HA GLU A 35 11.106 8.746 -0.331 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.233 9.679 0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.190 9.994 1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.872 7.507 1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.663 9.048 1.881 1.00 0.00 H new