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 -153:sc= -1.2 USER MOD Set 1.2: A 15 CYS SG : rot -136:sc= -1.47 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.35 K(o=-4.2,f=-7.6) USER MOD Set 1.4: A 32 ASN : amide:sc= -0.176 X(o=-4.2,f=-3.9) USER MOD Set 1.5: A 33 HIS : no HE2:sc= 0.011 K(o=-4.2,f=-5) 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+ 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=-0.000424 USER MOD Single : A 26 LYS NZ :NH3+ -133:sc= -0.108 (180deg=-0.518) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00473) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.043 -7.376 -3.341 1.00 0.00 N ATOM 102 CA TYR A 10 -0.943 -6.437 -3.528 1.00 0.00 C ATOM 103 C TYR A 10 0.237 -6.794 -2.629 1.00 0.00 C ATOM 104 O TYR A 10 0.056 -7.249 -1.500 1.00 0.00 O ATOM 105 CB TYR A 10 -1.408 -5.010 -3.235 1.00 0.00 C ATOM 106 CG TYR A 10 -2.539 -4.546 -4.125 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.804 -5.111 -4.024 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.341 -3.545 -5.068 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.840 -4.691 -4.836 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.372 -3.118 -5.883 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.619 -3.694 -5.764 1.00 0.00 C ATOM 112 OH TYR A 10 -5.648 -3.273 -6.575 1.00 0.00 O ATOM 0 HA TYR A 10 -0.617 -6.500 -4.566 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.727 -4.947 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.563 -4.331 -3.351 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.981 -5.892 -3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.365 -3.093 -5.166 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.818 -5.141 -4.745 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.202 -2.337 -6.609 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.326 -2.565 -7.171 1.00 0.00 H new ATOM 122 N SER A 11 1.446 -6.584 -3.139 1.00 0.00 N ATOM 123 CA SER A 11 2.657 -6.886 -2.386 1.00 0.00 C ATOM 124 C SER A 11 3.674 -5.756 -2.516 1.00 0.00 C ATOM 125 O SER A 11 3.868 -5.201 -3.598 1.00 0.00 O ATOM 126 CB SER A 11 3.272 -8.199 -2.872 1.00 0.00 C ATOM 127 OG SER A 11 3.622 -8.122 -4.243 1.00 0.00 O ATOM 0 H SER A 11 1.613 -6.206 -4.071 1.00 0.00 H new ATOM 0 HA SER A 11 2.385 -6.988 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.157 -8.430 -2.280 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.564 -9.014 -2.719 1.00 0.00 H new ATOM 0 HG SER A 11 4.015 -8.973 -4.529 1.00 0.00 H new ATOM 133 N CYS A 12 4.323 -5.421 -1.406 1.00 0.00 N ATOM 134 CA CYS A 12 5.320 -4.358 -1.393 1.00 0.00 C ATOM 135 C CYS A 12 6.630 -4.833 -2.015 1.00 0.00 C ATOM 136 O CYS A 12 7.253 -5.791 -1.555 1.00 0.00 O ATOM 137 CB CYS A 12 5.567 -3.878 0.038 1.00 0.00 C ATOM 138 SG CYS A 12 6.263 -2.198 0.150 1.00 0.00 S ATOM 0 H CYS A 12 4.176 -5.871 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 12 4.936 -3.528 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.626 -3.907 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.245 -4.574 0.531 1.00 0.00 H new ATOM 0 HG CYS A 12 6.941 -2.082 1.253 1.00 0.00 H new ATOM 143 N PRO A 13 7.059 -4.150 -3.086 1.00 0.00 N ATOM 144 CA PRO A 13 8.299 -4.484 -3.793 1.00 0.00 C ATOM 145 C PRO A 13 9.541 -4.163 -2.969 1.00 0.00 C ATOM 146 O PRO A 13 10.667 -4.276 -3.454 1.00 0.00 O ATOM 147 CB PRO A 13 8.244 -3.600 -5.042 1.00 0.00 C ATOM 148 CG PRO A 13 7.382 -2.449 -4.654 1.00 0.00 C ATOM 149 CD PRO A 13 6.368 -2.998 -3.689 1.00 0.00 C ATOM 0 HA PRO A 13 8.369 -5.550 -4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.240 -3.268 -5.336 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.825 -4.140 -5.891 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.972 -1.658 -4.192 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.895 -2.015 -5.527 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.087 -2.260 -2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.452 -3.300 -4.197 1.00 0.00 H new ATOM 157 N VAL A 14 9.329 -3.763 -1.719 1.00 0.00 N ATOM 158 CA VAL A 14 10.432 -3.427 -0.827 1.00 0.00 C ATOM 159 C VAL A 14 10.508 -4.401 0.343 1.00 0.00 C ATOM 160 O VAL A 14 11.496 -5.119 0.505 1.00 0.00 O ATOM 161 CB VAL A 14 10.295 -1.994 -0.279 1.00 0.00 C ATOM 162 CG1 VAL A 14 11.444 -1.670 0.664 1.00 0.00 C ATOM 163 CG2 VAL A 14 10.233 -0.991 -1.421 1.00 0.00 C ATOM 0 H VAL A 14 8.404 -3.664 -1.302 1.00 0.00 H new ATOM 0 HA VAL A 14 11.347 -3.497 -1.415 1.00 0.00 H new ATOM 0 HB VAL A 14 9.364 -1.927 0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.330 -0.654 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.437 -2.370 1.500 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.389 -1.754 0.128 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.136 0.016 -1.016 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.145 -1.058 -2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 14 9.373 -1.212 -2.053 1.00 0.00 H new ATOM 173 N CYS A 15 9.458 -4.423 1.158 1.00 0.00 N ATOM 174 CA CYS A 15 9.404 -5.309 2.314 1.00 0.00 C ATOM 175 C CYS A 15 8.781 -6.651 1.942 1.00 0.00 C ATOM 176 O CYS A 15 9.041 -7.667 2.586 1.00 0.00 O ATOM 177 CB CYS A 15 8.604 -4.659 3.444 1.00 0.00 C ATOM 178 SG CYS A 15 6.852 -4.365 3.041 1.00 0.00 S ATOM 0 H CYS A 15 8.632 -3.836 1.038 1.00 0.00 H new ATOM 0 HA CYS A 15 10.425 -5.484 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.661 -5.295 4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.070 -3.709 3.705 1.00 0.00 H new ATOM 0 HG CYS A 15 6.508 -3.177 3.441 1.00 0.00 H new ATOM 183 N GLU A 16 7.959 -6.646 0.898 1.00 0.00 N ATOM 184 CA GLU A 16 7.299 -7.864 0.440 1.00 0.00 C ATOM 185 C GLU A 16 6.156 -8.248 1.377 1.00 0.00 C ATOM 186 O GLU A 16 5.996 -9.415 1.733 1.00 0.00 O ATOM 187 CB GLU A 16 8.305 -9.012 0.349 1.00 0.00 C ATOM 188 CG GLU A 16 7.920 -10.080 -0.661 1.00 0.00 C ATOM 189 CD GLU A 16 8.401 -9.759 -2.063 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.604 -9.954 -2.337 1.00 0.00 O ATOM 191 OE2 GLU A 16 7.575 -9.312 -2.886 1.00 0.00 O ATOM 0 H GLU A 16 7.734 -5.813 0.353 1.00 0.00 H new ATOM 0 HA GLU A 16 6.886 -7.673 -0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.282 -8.608 0.083 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.407 -9.473 1.331 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.337 -11.037 -0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.836 -10.192 -0.670 1.00 0.00 H new ATOM 198 N LYS A 17 5.365 -7.256 1.772 1.00 0.00 N ATOM 199 CA LYS A 17 4.237 -7.488 2.666 1.00 0.00 C ATOM 200 C LYS A 17 2.923 -7.509 1.891 1.00 0.00 C ATOM 201 O LYS A 17 2.731 -6.732 0.955 1.00 0.00 O ATOM 202 CB LYS A 17 4.185 -6.405 3.747 1.00 0.00 C ATOM 203 CG LYS A 17 3.178 -6.691 4.847 1.00 0.00 C ATOM 204 CD LYS A 17 3.484 -5.894 6.104 1.00 0.00 C ATOM 205 CE LYS A 17 4.697 -6.449 6.835 1.00 0.00 C ATOM 206 NZ LYS A 17 4.319 -7.507 7.812 1.00 0.00 N ATOM 0 H LYS A 17 5.484 -6.284 1.487 1.00 0.00 H new ATOM 0 HA LYS A 17 4.376 -8.460 3.139 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.175 -6.299 4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.940 -5.450 3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.175 -6.448 4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.185 -7.756 5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.662 -4.851 5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.619 -5.912 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.402 -6.858 6.111 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.209 -5.640 7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.173 -7.860 8.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.666 -7.110 8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.853 -8.291 7.312 1.00 0.00 H new ATOM 220 N SER A 18 2.023 -8.403 2.286 1.00 0.00 N ATOM 221 CA SER A 18 0.728 -8.527 1.626 1.00 0.00 C ATOM 222 C SER A 18 -0.378 -7.915 2.480 1.00 0.00 C ATOM 223 O SER A 18 -0.450 -8.153 3.686 1.00 0.00 O ATOM 224 CB SER A 18 0.415 -9.998 1.343 1.00 0.00 C ATOM 225 OG SER A 18 0.032 -10.675 2.527 1.00 0.00 O ATOM 0 H SER A 18 2.166 -9.052 3.060 1.00 0.00 H new ATOM 0 HA SER A 18 0.776 -7.985 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.385 -10.067 0.606 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.290 -10.483 0.910 1.00 0.00 H new ATOM 0 HG SER A 18 -0.164 -11.612 2.319 1.00 0.00 H new ATOM 231 N PHE A 19 -1.238 -7.126 1.846 1.00 0.00 N ATOM 232 CA PHE A 19 -2.341 -6.478 2.546 1.00 0.00 C ATOM 233 C PHE A 19 -3.679 -6.839 1.907 1.00 0.00 C ATOM 234 O PHE A 19 -3.829 -6.791 0.686 1.00 0.00 O ATOM 235 CB PHE A 19 -2.154 -4.959 2.540 1.00 0.00 C ATOM 236 CG PHE A 19 -0.899 -4.507 3.230 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.327 -4.591 2.591 1.00 0.00 C ATOM 238 CD2 PHE A 19 -0.946 -3.997 4.518 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.484 -4.177 3.224 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.208 -3.580 5.155 1.00 0.00 C ATOM 241 CZ PHE A 19 1.424 -3.669 4.507 1.00 0.00 C ATOM 0 H PHE A 19 -1.193 -6.920 0.848 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.343 -6.834 3.576 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.139 -4.607 1.509 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.013 -4.493 3.023 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.380 -4.984 1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.894 -3.925 5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.434 -4.251 2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.158 -3.185 6.159 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.326 -3.342 5.002 1.00 0.00 H new ATOM 251 N SER A 20 -4.647 -7.203 2.741 1.00 0.00 N ATOM 252 CA SER A 20 -5.971 -7.577 2.259 1.00 0.00 C ATOM 253 C SER A 20 -6.604 -6.436 1.469 1.00 0.00 C ATOM 254 O SER A 20 -7.190 -6.652 0.408 1.00 0.00 O ATOM 255 CB SER A 20 -6.874 -7.963 3.432 1.00 0.00 C ATOM 256 OG SER A 20 -7.000 -6.893 4.353 1.00 0.00 O ATOM 0 H SER A 20 -4.539 -7.247 3.754 1.00 0.00 H new ATOM 0 HA SER A 20 -5.860 -8.436 1.597 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.859 -8.244 3.059 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.464 -8.837 3.939 1.00 0.00 H new ATOM 0 HG SER A 20 -7.583 -7.165 5.092 1.00 0.00 H new ATOM 262 N GLU A 21 -6.482 -5.221 1.995 1.00 0.00 N ATOM 263 CA GLU A 21 -7.043 -4.046 1.339 1.00 0.00 C ATOM 264 C GLU A 21 -6.058 -3.464 0.329 1.00 0.00 C ATOM 265 O GLU A 21 -4.876 -3.806 0.331 1.00 0.00 O ATOM 266 CB GLU A 21 -7.413 -2.983 2.377 1.00 0.00 C ATOM 267 CG GLU A 21 -8.520 -3.416 3.323 1.00 0.00 C ATOM 268 CD GLU A 21 -9.138 -2.250 4.070 1.00 0.00 C ATOM 269 OE1 GLU A 21 -8.380 -1.368 4.526 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.380 -2.220 4.199 1.00 0.00 O ATOM 0 H GLU A 21 -6.000 -5.025 2.872 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.943 -4.354 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.527 -2.732 2.959 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.723 -2.075 1.860 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.295 -3.932 2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.120 -4.132 4.041 1.00 0.00 H new ATOM 277 N ASP A 22 -6.555 -2.584 -0.533 1.00 0.00 N ATOM 278 CA ASP A 22 -5.721 -1.954 -1.550 1.00 0.00 C ATOM 279 C ASP A 22 -5.090 -0.672 -1.016 1.00 0.00 C ATOM 280 O ASP A 22 -3.975 -0.312 -1.397 1.00 0.00 O ATOM 281 CB ASP A 22 -6.546 -1.649 -2.801 1.00 0.00 C ATOM 282 CG ASP A 22 -7.680 -0.681 -2.525 1.00 0.00 C ATOM 283 OD1 ASP A 22 -8.598 -1.045 -1.761 1.00 0.00 O ATOM 284 OD2 ASP A 22 -7.648 0.440 -3.072 1.00 0.00 O ATOM 0 H ASP A 22 -7.532 -2.291 -0.548 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.923 -2.649 -1.812 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.895 -1.232 -3.569 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.954 -2.578 -3.199 1.00 0.00 H new ATOM 289 N ARG A 23 -5.810 0.013 -0.135 1.00 0.00 N ATOM 290 CA ARG A 23 -5.321 1.257 0.449 1.00 0.00 C ATOM 291 C ARG A 23 -4.209 0.984 1.457 1.00 0.00 C ATOM 292 O ARG A 23 -3.228 1.725 1.531 1.00 0.00 O ATOM 293 CB ARG A 23 -6.466 2.011 1.128 1.00 0.00 C ATOM 294 CG ARG A 23 -7.162 1.210 2.216 1.00 0.00 C ATOM 295 CD ARG A 23 -8.398 1.930 2.734 1.00 0.00 C ATOM 296 NE ARG A 23 -9.273 1.039 3.492 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.360 1.450 4.135 1.00 0.00 C ATOM 298 NH1 ARG A 23 -10.704 2.730 4.112 1.00 0.00 N ATOM 299 NH2 ARG A 23 -11.106 0.578 4.803 1.00 0.00 N ATOM 0 H ARG A 23 -6.734 -0.272 0.191 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.916 1.872 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.077 2.933 1.560 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.199 2.297 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.446 0.233 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.470 1.035 3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.093 2.764 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.950 2.352 1.894 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.036 0.048 3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.133 3.402 3.599 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.539 3.043 4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.844 -0.408 4.822 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.941 0.894 5.297 1.00 0.00 H new ATOM 313 N LEU A 24 -4.370 -0.082 2.233 1.00 0.00 N ATOM 314 CA LEU A 24 -3.380 -0.453 3.239 1.00 0.00 C ATOM 315 C LEU A 24 -1.980 -0.492 2.635 1.00 0.00 C ATOM 316 O LEU A 24 -1.074 0.201 3.098 1.00 0.00 O ATOM 317 CB LEU A 24 -3.725 -1.814 3.845 1.00 0.00 C ATOM 318 CG LEU A 24 -4.918 -1.840 4.801 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.291 -3.273 5.150 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.609 -1.046 6.061 1.00 0.00 C ATOM 0 H LEU A 24 -5.176 -0.705 2.185 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.396 0.302 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.922 -2.512 3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.849 -2.184 4.378 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.769 -1.376 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.142 -3.272 5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.555 -3.812 4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.443 -3.763 5.629 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.469 -1.075 6.730 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.744 -1.481 6.562 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.392 -0.012 5.795 1.00 0.00 H new ATOM 332 N ILE A 25 -1.810 -1.306 1.599 1.00 0.00 N ATOM 333 CA ILE A 25 -0.521 -1.433 0.930 1.00 0.00 C ATOM 334 C ILE A 25 -0.071 -0.098 0.347 1.00 0.00 C ATOM 335 O ILE A 25 1.072 0.320 0.532 1.00 0.00 O ATOM 336 CB ILE A 25 -0.572 -2.482 -0.197 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.784 -2.575 -0.898 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.667 -2.134 -1.194 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.727 -3.571 -0.259 1.00 0.00 C ATOM 0 H ILE A 25 -2.549 -1.888 1.204 1.00 0.00 H new ATOM 0 HA ILE A 25 0.196 -1.758 1.684 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.801 -3.454 0.240 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.627 -2.853 -1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.253 -1.591 -0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.691 -2.884 -1.985 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.630 -2.113 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.465 -1.155 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.669 -3.584 -0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.914 -3.283 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.279 -4.564 -0.284 1.00 0.00 H new ATOM 351 N LYS A 26 -0.978 0.569 -0.359 1.00 0.00 N ATOM 352 CA LYS A 26 -0.677 1.859 -0.968 1.00 0.00 C ATOM 353 C LYS A 26 -0.076 2.817 0.056 1.00 0.00 C ATOM 354 O LYS A 26 1.080 3.222 -0.062 1.00 0.00 O ATOM 355 CB LYS A 26 -1.944 2.470 -1.571 1.00 0.00 C ATOM 356 CG LYS A 26 -2.256 1.965 -2.969 1.00 0.00 C ATOM 357 CD LYS A 26 -1.514 2.762 -4.029 1.00 0.00 C ATOM 358 CE LYS A 26 -2.108 4.152 -4.198 1.00 0.00 C ATOM 359 NZ LYS A 26 -3.532 4.098 -4.631 1.00 0.00 N ATOM 0 H LYS A 26 -1.928 0.237 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 26 0.053 1.697 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.789 2.252 -0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.836 3.554 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.983 0.913 -3.046 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.329 2.029 -3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.463 2.845 -3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.553 2.230 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.035 4.695 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.526 4.709 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.680 4.759 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.765 3.133 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.147 4.365 -3.836 1.00 0.00 H new ATOM 373 N SER A 27 -0.869 3.175 1.062 1.00 0.00 N ATOM 374 CA SER A 27 -0.416 4.087 2.105 1.00 0.00 C ATOM 375 C SER A 27 0.787 3.511 2.846 1.00 0.00 C ATOM 376 O SER A 27 1.747 4.223 3.144 1.00 0.00 O ATOM 377 CB SER A 27 -1.549 4.370 3.093 1.00 0.00 C ATOM 378 OG SER A 27 -1.380 5.631 3.717 1.00 0.00 O ATOM 0 H SER A 27 -1.828 2.847 1.176 1.00 0.00 H new ATOM 0 HA SER A 27 -0.116 5.021 1.630 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.505 4.345 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.579 3.587 3.851 1.00 0.00 H new ATOM 0 HG SER A 27 -2.118 5.788 4.342 1.00 0.00 H new ATOM 384 N HIS A 28 0.728 2.216 3.140 1.00 0.00 N ATOM 385 CA HIS A 28 1.813 1.542 3.845 1.00 0.00 C ATOM 386 C HIS A 28 3.163 1.890 3.225 1.00 0.00 C ATOM 387 O HIS A 28 4.094 2.286 3.926 1.00 0.00 O ATOM 388 CB HIS A 28 1.602 0.028 3.821 1.00 0.00 C ATOM 389 CG HIS A 28 2.877 -0.755 3.872 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.411 -1.248 5.044 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.726 -1.132 2.887 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.533 -1.893 4.777 1.00 0.00 C ATOM 393 NE2 HIS A 28 4.746 -1.837 3.475 1.00 0.00 N ATOM 0 H HIS A 28 -0.059 1.613 2.901 1.00 0.00 H new ATOM 0 HA HIS A 28 1.809 1.885 4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.976 -0.257 4.667 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.056 -0.240 2.916 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.004 -1.133 5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.620 -0.918 1.834 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.168 -2.383 5.501 1.00 0.00 H new ATOM 401 N ILE A 29 3.261 1.737 1.909 1.00 0.00 N ATOM 402 CA ILE A 29 4.496 2.035 1.196 1.00 0.00 C ATOM 403 C ILE A 29 4.963 3.460 1.476 1.00 0.00 C ATOM 404 O ILE A 29 6.156 3.713 1.644 1.00 0.00 O ATOM 405 CB ILE A 29 4.328 1.852 -0.324 1.00 0.00 C ATOM 406 CG1 ILE A 29 3.907 0.416 -0.643 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.619 2.204 -1.047 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.229 0.269 -1.987 1.00 0.00 C ATOM 0 H ILE A 29 2.500 1.408 1.315 1.00 0.00 H new ATOM 0 HA ILE A 29 5.246 1.331 1.558 1.00 0.00 H new ATOM 0 HB ILE A 29 3.545 2.526 -0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.787 -0.226 -0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.232 0.063 0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.483 2.069 -2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.880 3.242 -0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.421 1.553 -0.698 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.958 -0.775 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.330 0.885 -2.010 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.910 0.591 -2.775 1.00 0.00 H new ATOM 420 N LYS A 30 4.013 4.388 1.526 1.00 0.00 N ATOM 421 CA LYS A 30 4.325 5.788 1.789 1.00 0.00 C ATOM 422 C LYS A 30 4.812 5.977 3.221 1.00 0.00 C ATOM 423 O LYS A 30 5.864 6.573 3.457 1.00 0.00 O ATOM 424 CB LYS A 30 3.093 6.662 1.538 1.00 0.00 C ATOM 425 CG LYS A 30 3.417 8.136 1.373 1.00 0.00 C ATOM 426 CD LYS A 30 4.218 8.392 0.107 1.00 0.00 C ATOM 427 CE LYS A 30 4.292 9.877 -0.215 1.00 0.00 C ATOM 428 NZ LYS A 30 3.029 10.375 -0.827 1.00 0.00 N ATOM 0 H LYS A 30 3.021 4.196 1.388 1.00 0.00 H new ATOM 0 HA LYS A 30 5.122 6.091 1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.583 6.308 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.398 6.542 2.369 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.492 8.712 1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.981 8.485 2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.226 7.994 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.761 7.860 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.499 10.437 0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.123 10.060 -0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.137 11.378 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.818 9.824 -1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.249 10.271 -0.147 1.00 0.00 H new ATOM 442 N THR A 31 4.042 5.465 4.177 1.00 0.00 N ATOM 443 CA THR A 31 4.396 5.578 5.586 1.00 0.00 C ATOM 444 C THR A 31 5.667 4.795 5.898 1.00 0.00 C ATOM 445 O THR A 31 6.675 5.369 6.308 1.00 0.00 O ATOM 446 CB THR A 31 3.259 5.071 6.493 1.00 0.00 C ATOM 447 OG1 THR A 31 2.038 5.747 6.173 1.00 0.00 O ATOM 448 CG2 THR A 31 3.597 5.291 7.959 1.00 0.00 C ATOM 0 H THR A 31 3.169 4.968 4.000 1.00 0.00 H new ATOM 0 HA THR A 31 4.566 6.636 5.786 1.00 0.00 H new ATOM 0 HB THR A 31 3.137 4.002 6.321 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.320 5.418 6.753 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.779 4.925 8.580 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.511 4.751 8.207 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.744 6.355 8.143 1.00 0.00 H new ATOM 456 N ASN A 32 5.611 3.482 5.700 1.00 0.00 N ATOM 457 CA ASN A 32 6.759 2.621 5.960 1.00 0.00 C ATOM 458 C ASN A 32 7.948 3.021 5.092 1.00 0.00 C ATOM 459 O ASN A 32 9.075 3.130 5.575 1.00 0.00 O ATOM 460 CB ASN A 32 6.394 1.158 5.701 1.00 0.00 C ATOM 461 CG ASN A 32 5.672 0.526 6.875 1.00 0.00 C ATOM 462 OD1 ASN A 32 6.274 -0.190 7.676 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.375 0.788 6.983 1.00 0.00 N ATOM 0 H ASN A 32 4.784 2.991 5.361 1.00 0.00 H new ATOM 0 HA ASN A 32 7.040 2.739 7.006 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.764 1.095 4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.301 0.592 5.488 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.837 0.390 7.753 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.917 1.387 6.296 1.00 0.00 H new ATOM 470 N HIS A 33 7.688 3.241 3.807 1.00 0.00 N ATOM 471 CA HIS A 33 8.736 3.631 2.870 1.00 0.00 C ATOM 472 C HIS A 33 8.458 5.014 2.290 1.00 0.00 C ATOM 473 O HIS A 33 8.007 5.158 1.154 1.00 0.00 O ATOM 474 CB HIS A 33 8.849 2.605 1.742 1.00 0.00 C ATOM 475 CG HIS A 33 8.698 1.188 2.204 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.541 0.603 3.125 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.793 0.239 1.868 1.00 0.00 C ATOM 478 CE1 HIS A 33 9.163 -0.645 3.333 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.104 -0.891 2.583 1.00 0.00 N ATOM 0 H HIS A 33 6.761 3.156 3.391 1.00 0.00 H new ATOM 0 HA HIS A 33 9.680 3.667 3.413 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.087 2.817 0.992 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.817 2.718 1.254 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.333 1.062 3.575 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.978 0.350 1.168 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.639 -1.346 4.003 1.00 0.00 H new ATOM 487 N PRO A 34 8.734 6.058 3.087 1.00 0.00 N ATOM 488 CA PRO A 34 8.521 7.448 2.673 1.00 0.00 C ATOM 489 C PRO A 34 9.504 7.888 1.594 1.00 0.00 C ATOM 490 O PRO A 34 9.105 8.426 0.561 1.00 0.00 O ATOM 491 CB PRO A 34 8.752 8.241 3.962 1.00 0.00 C ATOM 492 CG PRO A 34 9.650 7.379 4.782 1.00 0.00 C ATOM 493 CD PRO A 34 9.274 5.960 4.453 1.00 0.00 C ATOM 0 HA PRO A 34 7.534 7.597 2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.212 9.207 3.755 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.813 8.439 4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.697 7.570 4.546 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.521 7.581 5.845 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.137 5.295 4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.534 5.568 5.151 1.00 0.00 H new ATOM 501 N GLU A 35 10.790 7.655 1.840 1.00 0.00 N ATOM 502 CA GLU A 35 11.829 8.029 0.887 1.00 0.00 C ATOM 503 C GLU A 35 12.542 6.793 0.348 1.00 0.00 C ATOM 504 O GLU A 35 13.022 6.784 -0.786 1.00 0.00 O ATOM 505 CB GLU A 35 12.841 8.969 1.546 1.00 0.00 C ATOM 506 CG GLU A 35 13.710 8.291 2.591 1.00 0.00 C ATOM 507 CD GLU A 35 14.982 7.709 2.004 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.024 7.498 0.774 1.00 0.00 O ATOM 509 OE2 GLU A 35 15.934 7.464 2.775 1.00 0.00 O ATOM 0 H GLU A 35 11.137 7.210 2.690 1.00 0.00 H new ATOM 0 HA GLU A 35 11.354 8.545 0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.482 9.397 0.775 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.306 9.796 2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.969 9.012 3.366 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.140 7.497 3.072 1.00 0.00 H new