USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot -173:sc= -0.792 USER MOD Set 1.2: A 18 CYS SG : rot -120:sc= 0.253 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.58 K(o=-4.7,f=-6.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.61! K(o=-4.7!,f=-5.9) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.283) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.436 X(o=-0.44,f=-0.37) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= -0.0952 (180deg=-0.535) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -5.86! C(o=-5.9!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.851 -8.088 3.957 1.00 0.00 N ATOM 103 CA LYS A 11 -6.189 -6.676 3.816 1.00 0.00 C ATOM 104 C LYS A 11 -6.665 -6.370 2.400 1.00 0.00 C ATOM 105 O LYS A 11 -6.175 -6.931 1.419 1.00 0.00 O ATOM 106 CB LYS A 11 -4.979 -5.804 4.159 1.00 0.00 C ATOM 107 CG LYS A 11 -4.547 -5.907 5.611 1.00 0.00 C ATOM 108 CD LYS A 11 -3.414 -4.944 5.925 1.00 0.00 C ATOM 109 CE LYS A 11 -3.254 -4.742 7.424 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.713 -3.393 7.748 1.00 0.00 N ATOM 0 HA LYS A 11 -6.999 -6.451 4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.144 -6.089 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.215 -4.764 3.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.396 -5.695 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.229 -6.927 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.483 -5.327 5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.607 -3.984 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.219 -4.873 7.913 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.588 -5.506 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.305 -3.403 8.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.976 -3.140 7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.480 -2.692 7.707 1.00 0.00 H new ATOM 124 N PRO A 12 -7.642 -5.458 2.287 1.00 0.00 N ATOM 125 CA PRO A 12 -8.204 -5.055 0.995 1.00 0.00 C ATOM 126 C PRO A 12 -7.217 -4.244 0.161 1.00 0.00 C ATOM 127 O PRO A 12 -7.281 -4.246 -1.069 1.00 0.00 O ATOM 128 CB PRO A 12 -9.408 -4.194 1.384 1.00 0.00 C ATOM 129 CG PRO A 12 -9.079 -3.672 2.740 1.00 0.00 C ATOM 130 CD PRO A 12 -8.273 -4.749 3.413 1.00 0.00 C ATOM 0 HA PRO A 12 -8.460 -5.915 0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.560 -3.382 0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.326 -4.781 1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.512 -2.744 2.674 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.985 -3.452 3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.530 -4.330 4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.904 -5.414 4.003 1.00 0.00 H new ATOM 138 N TYR A 13 -6.307 -3.553 0.837 1.00 0.00 N ATOM 139 CA TYR A 13 -5.308 -2.737 0.158 1.00 0.00 C ATOM 140 C TYR A 13 -3.949 -3.431 0.153 1.00 0.00 C ATOM 141 O TYR A 13 -3.536 -4.020 1.151 1.00 0.00 O ATOM 142 CB TYR A 13 -5.191 -1.369 0.834 1.00 0.00 C ATOM 143 CG TYR A 13 -6.514 -0.651 0.978 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.980 0.196 -0.019 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.299 -0.821 2.112 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.187 0.855 0.109 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.508 -0.168 2.249 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.948 0.670 1.245 1.00 0.00 C ATOM 149 OH TYR A 13 -10.152 1.323 1.376 1.00 0.00 O ATOM 0 H TYR A 13 -6.240 -3.541 1.855 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.630 -2.599 -0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.747 -1.497 1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.509 -0.745 0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.388 0.342 -0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.957 -1.476 2.900 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.533 1.511 -0.676 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.106 -0.312 3.137 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.563 1.083 2.233 1.00 0.00 H new ATOM 159 N ASN A 14 -3.258 -3.356 -0.980 1.00 0.00 N ATOM 160 CA ASN A 14 -1.945 -3.976 -1.117 1.00 0.00 C ATOM 161 C ASN A 14 -1.068 -3.184 -2.082 1.00 0.00 C ATOM 162 O ASN A 14 -1.374 -3.075 -3.270 1.00 0.00 O ATOM 163 CB ASN A 14 -2.088 -5.418 -1.607 1.00 0.00 C ATOM 164 CG ASN A 14 -2.898 -5.517 -2.886 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.128 -5.486 -2.859 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.208 -5.637 -4.014 1.00 0.00 N ATOM 0 H ASN A 14 -3.585 -2.872 -1.816 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.467 -3.978 -0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.098 -5.842 -1.774 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.565 -6.017 -0.831 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.697 -5.708 -4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.189 -5.658 -3.988 1.00 0.00 H new ATOM 173 N CYS A 15 0.025 -2.634 -1.564 1.00 0.00 N ATOM 174 CA CYS A 15 0.948 -1.853 -2.377 1.00 0.00 C ATOM 175 C CYS A 15 1.735 -2.754 -3.324 1.00 0.00 C ATOM 176 O CYS A 15 2.535 -3.583 -2.890 1.00 0.00 O ATOM 177 CB CYS A 15 1.911 -1.069 -1.483 1.00 0.00 C ATOM 178 SG CYS A 15 2.872 0.205 -2.362 1.00 0.00 S ATOM 0 H CYS A 15 0.293 -2.715 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 15 0.364 -1.152 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.342 -0.593 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.601 -1.768 -1.010 1.00 0.00 H new ATOM 0 HG CYS A 15 3.762 0.708 -1.559 1.00 0.00 H new ATOM 183 N LYS A 16 1.503 -2.585 -4.622 1.00 0.00 N ATOM 184 CA LYS A 16 2.190 -3.381 -5.632 1.00 0.00 C ATOM 185 C LYS A 16 3.644 -2.942 -5.774 1.00 0.00 C ATOM 186 O LYS A 16 4.529 -3.763 -6.015 1.00 0.00 O ATOM 187 CB LYS A 16 1.476 -3.259 -6.980 1.00 0.00 C ATOM 188 CG LYS A 16 1.726 -4.434 -7.910 1.00 0.00 C ATOM 189 CD LYS A 16 0.730 -5.556 -7.672 1.00 0.00 C ATOM 190 CE LYS A 16 1.063 -6.783 -8.506 1.00 0.00 C ATOM 191 NZ LYS A 16 0.034 -7.850 -8.360 1.00 0.00 N ATOM 0 H LYS A 16 0.844 -1.904 -4.999 1.00 0.00 H new ATOM 0 HA LYS A 16 2.172 -4.423 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.404 -3.166 -6.807 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.800 -2.342 -7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.659 -4.100 -8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.739 -4.808 -7.761 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.727 -5.823 -6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.274 -5.210 -7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.144 -6.498 -9.555 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.036 -7.173 -8.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.298 -8.669 -8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.026 -8.141 -7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.890 -7.486 -8.671 1.00 0.00 H new ATOM 205 N GLU A 17 3.883 -1.643 -5.623 1.00 0.00 N ATOM 206 CA GLU A 17 5.231 -1.097 -5.734 1.00 0.00 C ATOM 207 C GLU A 17 6.233 -1.964 -4.977 1.00 0.00 C ATOM 208 O GLU A 17 7.147 -2.538 -5.570 1.00 0.00 O ATOM 209 CB GLU A 17 5.270 0.335 -5.197 1.00 0.00 C ATOM 210 CG GLU A 17 4.810 1.376 -6.204 1.00 0.00 C ATOM 211 CD GLU A 17 3.341 1.239 -6.554 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.567 0.765 -5.696 1.00 0.00 O ATOM 213 OE2 GLU A 17 2.965 1.606 -7.687 1.00 0.00 O ATOM 0 H GLU A 17 3.162 -0.950 -5.424 1.00 0.00 H new ATOM 0 HA GLU A 17 5.507 -1.090 -6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.641 0.398 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.288 0.569 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.992 2.372 -5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.406 1.286 -7.112 1.00 0.00 H new ATOM 220 N CYS A 18 6.056 -2.053 -3.663 1.00 0.00 N ATOM 221 CA CYS A 18 6.944 -2.847 -2.823 1.00 0.00 C ATOM 222 C CYS A 18 6.331 -4.212 -2.523 1.00 0.00 C ATOM 223 O CYS A 18 7.027 -5.227 -2.506 1.00 0.00 O ATOM 224 CB CYS A 18 7.239 -2.110 -1.516 1.00 0.00 C ATOM 225 SG CYS A 18 5.751 -1.627 -0.582 1.00 0.00 S ATOM 0 H CYS A 18 5.305 -1.584 -3.157 1.00 0.00 H new ATOM 0 HA CYS A 18 7.878 -2.998 -3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.860 -2.746 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.821 -1.216 -1.739 1.00 0.00 H new ATOM 0 HG CYS A 18 5.728 -0.335 -0.439 1.00 0.00 H new ATOM 230 N GLY A 19 5.023 -4.229 -2.287 1.00 0.00 N ATOM 231 CA GLY A 19 4.338 -5.473 -1.990 1.00 0.00 C ATOM 232 C GLY A 19 3.880 -5.554 -0.547 1.00 0.00 C ATOM 233 O GLY A 19 4.011 -6.595 0.097 1.00 0.00 O ATOM 0 H GLY A 19 4.425 -3.403 -2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.475 -5.575 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.003 -6.310 -2.204 1.00 0.00 H new ATOM 237 N LYS A 20 3.343 -4.451 -0.037 1.00 0.00 N ATOM 238 CA LYS A 20 2.864 -4.400 1.340 1.00 0.00 C ATOM 239 C LYS A 20 1.339 -4.391 1.385 1.00 0.00 C ATOM 240 O LYS A 20 0.678 -4.397 0.347 1.00 0.00 O ATOM 241 CB LYS A 20 3.413 -3.159 2.046 1.00 0.00 C ATOM 242 CG LYS A 20 4.865 -3.294 2.473 1.00 0.00 C ATOM 243 CD LYS A 20 5.416 -1.980 2.999 1.00 0.00 C ATOM 244 CE LYS A 20 5.189 -1.840 4.496 1.00 0.00 C ATOM 245 NZ LYS A 20 5.954 -2.856 5.271 1.00 0.00 N ATOM 0 H LYS A 20 3.228 -3.580 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 20 3.220 -5.292 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.317 -2.301 1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.802 -2.951 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.949 -4.059 3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.465 -3.628 1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.483 -1.920 2.785 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.939 -1.150 2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.485 -0.841 4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.126 -1.943 4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.142 -2.494 6.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.399 -3.733 5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.856 -3.052 4.792 1.00 0.00 H new ATOM 259 N SER A 21 0.788 -4.374 2.595 1.00 0.00 N ATOM 260 CA SER A 21 -0.659 -4.366 2.775 1.00 0.00 C ATOM 261 C SER A 21 -1.094 -3.179 3.628 1.00 0.00 C ATOM 262 O SER A 21 -0.289 -2.591 4.351 1.00 0.00 O ATOM 263 CB SER A 21 -1.120 -5.672 3.426 1.00 0.00 C ATOM 264 OG SER A 21 -0.770 -6.790 2.629 1.00 0.00 O ATOM 0 H SER A 21 1.321 -4.366 3.464 1.00 0.00 H new ATOM 0 HA SER A 21 -1.122 -4.274 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.668 -5.769 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.200 -5.648 3.571 1.00 0.00 H new ATOM 0 HG SER A 21 -1.074 -7.612 3.067 1.00 0.00 H new ATOM 270 N PHE A 22 -2.373 -2.830 3.538 1.00 0.00 N ATOM 271 CA PHE A 22 -2.916 -1.712 4.300 1.00 0.00 C ATOM 272 C PHE A 22 -4.392 -1.935 4.617 1.00 0.00 C ATOM 273 O PHE A 22 -5.150 -2.426 3.780 1.00 0.00 O ATOM 274 CB PHE A 22 -2.742 -0.405 3.523 1.00 0.00 C ATOM 275 CG PHE A 22 -1.316 0.059 3.443 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.443 -0.497 2.522 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.848 1.052 4.289 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.870 -0.073 2.447 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.464 1.481 4.218 1.00 0.00 C ATOM 280 CZ PHE A 22 1.324 0.919 3.296 1.00 0.00 C ATOM 0 H PHE A 22 -3.053 -3.306 2.945 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.367 -1.645 5.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.130 -0.538 2.513 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.343 0.372 3.996 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.793 -1.271 1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.516 1.496 5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.541 -0.516 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.816 2.255 4.883 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.349 1.254 3.238 1.00 0.00 H new ATOM 290 N ARG A 23 -4.792 -1.571 5.831 1.00 0.00 N ATOM 291 CA ARG A 23 -6.176 -1.733 6.260 1.00 0.00 C ATOM 292 C ARG A 23 -7.095 -0.779 5.503 1.00 0.00 C ATOM 293 O ARG A 23 -8.090 -1.198 4.912 1.00 0.00 O ATOM 294 CB ARG A 23 -6.298 -1.489 7.765 1.00 0.00 C ATOM 295 CG ARG A 23 -7.522 -2.137 8.390 1.00 0.00 C ATOM 296 CD ARG A 23 -7.224 -3.552 8.862 1.00 0.00 C ATOM 297 NE ARG A 23 -8.278 -4.073 9.729 1.00 0.00 N ATOM 298 CZ ARG A 23 -8.092 -5.056 10.602 1.00 0.00 C ATOM 299 NH1 ARG A 23 -6.899 -5.622 10.725 1.00 0.00 N ATOM 300 NH2 ARG A 23 -9.100 -5.476 11.355 1.00 0.00 N ATOM 0 H ARG A 23 -4.177 -1.162 6.535 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.481 -2.756 6.039 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.404 -1.869 8.260 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.332 -0.415 7.949 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.863 -1.536 9.233 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.335 -2.158 7.664 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.109 -4.206 7.998 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.275 -3.563 9.398 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.208 -3.659 9.660 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.121 -5.302 10.148 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.759 -6.377 11.397 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.019 -5.044 11.264 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.956 -6.231 12.025 1.00 0.00 H new ATOM 314 N TRP A 24 -6.754 0.504 5.526 1.00 0.00 N ATOM 315 CA TRP A 24 -7.549 1.518 4.842 1.00 0.00 C ATOM 316 C TRP A 24 -6.774 2.123 3.676 1.00 0.00 C ATOM 317 O TRP A 24 -5.588 1.848 3.499 1.00 0.00 O ATOM 318 CB TRP A 24 -7.962 2.618 5.821 1.00 0.00 C ATOM 319 CG TRP A 24 -8.980 2.168 6.825 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.838 2.144 8.183 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.296 1.675 6.549 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.985 1.666 8.768 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.896 1.372 7.787 1.00 0.00 C ATOM 324 CE3 TRP A 24 -11.027 1.463 5.377 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.190 0.867 7.884 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.311 0.961 5.475 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.882 0.669 6.720 1.00 0.00 C ATOM 0 H TRP A 24 -5.933 0.867 6.010 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.444 1.037 4.448 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.077 2.977 6.347 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.364 3.462 5.260 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.953 2.455 8.719 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.135 1.549 9.770 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.596 1.687 4.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.632 0.640 8.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.884 0.791 4.576 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.889 0.280 6.762 1.00 0.00 H new ATOM 338 N ALA A 25 -7.452 2.948 2.885 1.00 0.00 N ATOM 339 CA ALA A 25 -6.825 3.594 1.738 1.00 0.00 C ATOM 340 C ALA A 25 -5.789 4.619 2.184 1.00 0.00 C ATOM 341 O ALA A 25 -4.630 4.563 1.773 1.00 0.00 O ATOM 342 CB ALA A 25 -7.880 4.253 0.862 1.00 0.00 C ATOM 0 H ALA A 25 -8.435 3.185 3.017 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.312 2.828 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.398 4.731 0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.581 3.498 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.418 5.003 1.442 1.00 0.00 H new ATOM 348 N SER A 26 -6.213 5.556 3.026 1.00 0.00 N ATOM 349 CA SER A 26 -5.322 6.597 3.524 1.00 0.00 C ATOM 350 C SER A 26 -3.996 6.002 3.988 1.00 0.00 C ATOM 351 O SER A 26 -2.930 6.378 3.500 1.00 0.00 O ATOM 352 CB SER A 26 -5.984 7.356 4.676 1.00 0.00 C ATOM 353 OG SER A 26 -7.167 8.007 4.245 1.00 0.00 O ATOM 0 H SER A 26 -7.169 5.615 3.378 1.00 0.00 H new ATOM 0 HA SER A 26 -5.123 7.291 2.707 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.220 6.663 5.484 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.287 8.091 5.079 1.00 0.00 H new ATOM 0 HG SER A 26 -7.572 8.483 5.000 1.00 0.00 H new ATOM 359 N CYS A 27 -4.071 5.071 4.932 1.00 0.00 N ATOM 360 CA CYS A 27 -2.878 4.422 5.463 1.00 0.00 C ATOM 361 C CYS A 27 -1.909 4.062 4.341 1.00 0.00 C ATOM 362 O CYS A 27 -0.700 4.265 4.461 1.00 0.00 O ATOM 363 CB CYS A 27 -3.260 3.166 6.246 1.00 0.00 C ATOM 364 SG CYS A 27 -4.076 3.499 7.825 1.00 0.00 S ATOM 0 H CYS A 27 -4.946 4.748 5.346 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.383 5.123 6.135 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.919 2.554 5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.361 2.579 6.431 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.362 2.375 8.411 1.00 0.00 H new ATOM 370 N LEU A 28 -2.448 3.526 3.252 1.00 0.00 N ATOM 371 CA LEU A 28 -1.632 3.135 2.107 1.00 0.00 C ATOM 372 C LEU A 28 -1.084 4.362 1.385 1.00 0.00 C ATOM 373 O LEU A 28 0.075 4.385 0.969 1.00 0.00 O ATOM 374 CB LEU A 28 -2.453 2.283 1.138 1.00 0.00 C ATOM 375 CG LEU A 28 -1.918 2.190 -0.292 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.550 1.527 -0.308 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.893 1.427 -1.177 1.00 0.00 C ATOM 0 H LEU A 28 -3.446 3.352 3.137 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.791 2.547 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.525 1.274 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.466 2.685 1.101 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.814 3.200 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.185 1.470 -1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.146 2.114 0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.628 0.522 0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.496 1.370 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.029 0.420 -0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.853 1.944 -1.191 1.00 0.00 H new ATOM 389 N LEU A 29 -1.924 5.381 1.242 1.00 0.00 N ATOM 390 CA LEU A 29 -1.523 6.614 0.572 1.00 0.00 C ATOM 391 C LEU A 29 -0.259 7.190 1.202 1.00 0.00 C ATOM 392 O LEU A 29 0.766 7.341 0.538 1.00 0.00 O ATOM 393 CB LEU A 29 -2.653 7.643 0.635 1.00 0.00 C ATOM 394 CG LEU A 29 -3.843 7.391 -0.292 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.941 8.412 -0.040 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.402 7.428 -1.747 1.00 0.00 C ATOM 0 H LEU A 29 -2.886 5.378 1.580 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.312 6.379 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.020 7.688 1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.238 8.624 0.402 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.242 6.399 -0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.780 8.217 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.277 8.338 0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.555 9.414 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.261 7.247 -2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.978 8.406 -1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.650 6.658 -1.919 1.00 0.00 H new ATOM 408 N LYS A 30 -0.339 7.509 2.490 1.00 0.00 N ATOM 409 CA LYS A 30 0.799 8.066 3.212 1.00 0.00 C ATOM 410 C LYS A 30 2.076 7.296 2.892 1.00 0.00 C ATOM 411 O LYS A 30 3.162 7.874 2.834 1.00 0.00 O ATOM 412 CB LYS A 30 0.536 8.034 4.720 1.00 0.00 C ATOM 413 CG LYS A 30 -0.336 9.177 5.209 1.00 0.00 C ATOM 414 CD LYS A 30 -0.740 8.989 6.662 1.00 0.00 C ATOM 415 CE LYS A 30 0.440 9.197 7.599 1.00 0.00 C ATOM 416 NZ LYS A 30 0.611 10.630 7.966 1.00 0.00 N ATOM 0 H LYS A 30 -1.180 7.391 3.055 1.00 0.00 H new ATOM 0 HA LYS A 30 0.930 9.100 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.059 7.088 4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.489 8.064 5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.202 10.119 5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.229 9.246 4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.534 9.692 6.914 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.145 7.987 6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.295 8.606 8.503 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.350 8.833 7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.425 10.730 8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.775 11.191 7.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.248 10.971 8.443 1.00 0.00 H new ATOM 430 N HIS A 31 1.939 5.991 2.683 1.00 0.00 N ATOM 431 CA HIS A 31 3.082 5.143 2.367 1.00 0.00 C ATOM 432 C HIS A 31 3.544 5.368 0.930 1.00 0.00 C ATOM 433 O HIS A 31 4.742 5.373 0.648 1.00 0.00 O ATOM 434 CB HIS A 31 2.725 3.670 2.575 1.00 0.00 C ATOM 435 CG HIS A 31 3.624 2.726 1.837 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.906 2.430 2.250 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.419 2.009 0.708 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.451 1.573 1.406 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.569 1.301 0.461 1.00 0.00 N ATOM 0 H HIS A 31 1.047 5.498 2.727 1.00 0.00 H new ATOM 0 HA HIS A 31 3.898 5.410 3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.767 3.441 3.640 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.696 3.505 2.254 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.362 2.813 3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.518 1.996 0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.448 1.164 1.476 1.00 0.00 H new ATOM 447 N GLN A 32 2.586 5.554 0.028 1.00 0.00 N ATOM 448 CA GLN A 32 2.896 5.778 -1.379 1.00 0.00 C ATOM 449 C GLN A 32 3.986 6.834 -1.535 1.00 0.00 C ATOM 450 O GLN A 32 4.740 6.823 -2.508 1.00 0.00 O ATOM 451 CB GLN A 32 1.640 6.208 -2.138 1.00 0.00 C ATOM 452 CG GLN A 32 0.542 5.157 -2.143 1.00 0.00 C ATOM 453 CD GLN A 32 -0.584 5.493 -3.100 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.355 6.041 -4.179 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.811 5.167 -2.710 1.00 0.00 N ATOM 0 H GLN A 32 1.590 5.554 0.246 1.00 0.00 H new ATOM 0 HA GLN A 32 3.261 4.840 -1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.252 7.124 -1.693 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.910 6.444 -3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.969 4.192 -2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.139 5.054 -1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.956 4.714 -1.808 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.608 5.370 -3.313 1.00 0.00 H new ATOM 464 N ARG A 33 4.061 7.746 -0.571 1.00 0.00 N ATOM 465 CA ARG A 33 5.057 8.810 -0.602 1.00 0.00 C ATOM 466 C ARG A 33 6.455 8.240 -0.819 1.00 0.00 C ATOM 467 O ARG A 33 7.271 8.823 -1.534 1.00 0.00 O ATOM 468 CB ARG A 33 5.018 9.613 0.699 1.00 0.00 C ATOM 469 CG ARG A 33 3.926 10.670 0.731 1.00 0.00 C ATOM 470 CD ARG A 33 4.027 11.538 1.975 1.00 0.00 C ATOM 471 NE ARG A 33 3.380 12.835 1.792 1.00 0.00 N ATOM 472 CZ ARG A 33 3.218 13.720 2.769 1.00 0.00 C ATOM 473 NH1 ARG A 33 3.653 13.449 3.992 1.00 0.00 N ATOM 474 NH2 ARG A 33 2.619 14.878 2.524 1.00 0.00 N ATOM 0 H ARG A 33 3.444 7.769 0.241 1.00 0.00 H new ATOM 0 HA ARG A 33 4.820 9.471 -1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.873 8.928 1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.984 10.096 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.999 11.297 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.949 10.187 0.702 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.568 11.020 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.077 11.689 2.227 1.00 0.00 H new ATOM 0 HE ARG A 33 3.034 13.074 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.113 12.559 4.184 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.527 14.130 4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.282 15.089 1.585 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.495 15.557 3.275 1.00 0.00 H new ATOM 488 N VAL A 34 6.726 7.097 -0.196 1.00 0.00 N ATOM 489 CA VAL A 34 8.025 6.447 -0.321 1.00 0.00 C ATOM 490 C VAL A 34 8.345 6.134 -1.779 1.00 0.00 C ATOM 491 O VAL A 34 9.511 6.091 -2.174 1.00 0.00 O ATOM 492 CB VAL A 34 8.082 5.144 0.497 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.868 5.431 1.975 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.052 4.148 -0.016 1.00 0.00 C ATOM 0 H VAL A 34 6.063 6.602 0.400 1.00 0.00 H new ATOM 0 HA VAL A 34 8.766 7.144 0.069 1.00 0.00 H new ATOM 0 HB VAL A 34 9.072 4.703 0.377 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.912 4.498 2.537 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.646 6.106 2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.892 5.895 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.106 3.233 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.054 4.578 0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.257 3.919 -1.062 1.00 0.00 H new ATOM 504 N HIS A 35 7.303 5.917 -2.574 1.00 0.00 N ATOM 505 CA HIS A 35 7.473 5.609 -3.990 1.00 0.00 C ATOM 506 C HIS A 35 7.363 6.873 -4.838 1.00 0.00 C ATOM 507 O HIS A 35 7.023 6.811 -6.020 1.00 0.00 O ATOM 508 CB HIS A 35 6.429 4.586 -4.440 1.00 0.00 C ATOM 509 CG HIS A 35 6.486 3.298 -3.678 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.601 2.487 -3.654 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.558 2.682 -2.910 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.356 1.427 -2.904 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.123 1.522 -2.441 1.00 0.00 N ATOM 0 H HIS A 35 6.332 5.949 -2.263 1.00 0.00 H new ATOM 0 HA HIS A 35 8.468 5.186 -4.128 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.435 5.020 -4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.570 4.378 -5.501 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.478 2.676 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.559 3.037 -2.704 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.046 0.621 -2.704 1.00 0.00 H new