USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot -160:sc=-0.00711 USER MOD Set 2.1: A 15 CYS SG : rot -153:sc= -1.11 USER MOD Set 2.2: A 18 CYS SG : rot -120:sc= -0.592 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.925 K(o=-4.2,f=-5.7) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.53 X(o=-4.2,f=-4.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.44!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -146:sc= -0.0851 (180deg=-1.46!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.15 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -2.66! C(o=-2.7!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.911 -8.093 3.992 1.00 0.00 N ATOM 103 CA LYS A 11 -6.247 -6.686 3.809 1.00 0.00 C ATOM 104 C LYS A 11 -6.628 -6.400 2.360 1.00 0.00 C ATOM 105 O LYS A 11 -6.072 -6.973 1.423 1.00 0.00 O ATOM 106 CB LYS A 11 -5.067 -5.802 4.221 1.00 0.00 C ATOM 107 CG LYS A 11 -5.059 -5.447 5.698 1.00 0.00 C ATOM 108 CD LYS A 11 -3.650 -5.178 6.199 1.00 0.00 C ATOM 109 CE LYS A 11 -2.867 -6.469 6.380 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.817 -6.339 7.428 1.00 0.00 N ATOM 0 HA LYS A 11 -7.104 -6.458 4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.137 -6.314 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.090 -4.883 3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.680 -4.567 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.501 -6.262 6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.129 -4.531 5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.696 -4.643 7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.551 -7.274 6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.403 -6.748 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.306 -7.240 7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.149 -5.588 7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.262 -6.098 8.337 1.00 0.00 H new ATOM 124 N PRO A 12 -7.597 -5.493 2.170 1.00 0.00 N ATOM 125 CA PRO A 12 -8.073 -5.110 0.837 1.00 0.00 C ATOM 126 C PRO A 12 -7.034 -4.308 0.060 1.00 0.00 C ATOM 127 O PRO A 12 -6.860 -4.501 -1.143 1.00 0.00 O ATOM 128 CB PRO A 12 -9.302 -4.248 1.133 1.00 0.00 C ATOM 129 CG PRO A 12 -9.065 -3.707 2.501 1.00 0.00 C ATOM 130 CD PRO A 12 -8.304 -4.771 3.242 1.00 0.00 C ATOM 0 HA PRO A 12 -8.286 -5.979 0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.408 -3.446 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.218 -4.838 1.094 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.497 -2.778 2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.008 -3.482 3.000 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.609 -4.340 3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.972 -5.430 3.798 1.00 0.00 H new ATOM 138 N TYR A 13 -6.347 -3.408 0.755 1.00 0.00 N ATOM 139 CA TYR A 13 -5.327 -2.575 0.129 1.00 0.00 C ATOM 140 C TYR A 13 -3.958 -3.244 0.201 1.00 0.00 C ATOM 141 O TYR A 13 -3.535 -3.705 1.260 1.00 0.00 O ATOM 142 CB TYR A 13 -5.273 -1.204 0.805 1.00 0.00 C ATOM 143 CG TYR A 13 -6.627 -0.548 0.953 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.145 0.256 -0.055 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.390 -0.733 2.100 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.381 0.858 0.075 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.628 -0.136 2.238 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.119 0.659 1.224 1.00 0.00 C ATOM 149 OH TYR A 13 -10.352 1.256 1.357 1.00 0.00 O ATOM 0 H TYR A 13 -6.478 -3.237 1.752 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.593 -2.445 -0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.821 -1.312 1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.622 -0.548 0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.571 0.413 -0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.008 -1.354 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.768 1.481 -0.718 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.208 -0.291 3.135 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.741 1.014 2.223 1.00 0.00 H new ATOM 159 N ASN A 14 -3.270 -3.293 -0.935 1.00 0.00 N ATOM 160 CA ASN A 14 -1.948 -3.905 -1.003 1.00 0.00 C ATOM 161 C ASN A 14 -1.085 -3.221 -2.059 1.00 0.00 C ATOM 162 O ASN A 14 -1.365 -3.305 -3.255 1.00 0.00 O ATOM 163 CB ASN A 14 -2.070 -5.398 -1.317 1.00 0.00 C ATOM 164 CG ASN A 14 -2.963 -5.666 -2.513 1.00 0.00 C ATOM 165 OD1 ASN A 14 -2.602 -5.368 -3.651 1.00 0.00 O ATOM 166 ND2 ASN A 14 -4.138 -6.232 -2.259 1.00 0.00 N ATOM 0 H ASN A 14 -3.606 -2.916 -1.821 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.468 -3.782 -0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.079 -5.809 -1.508 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.468 -5.918 -0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.782 -6.436 -3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.396 -6.462 -1.300 1.00 0.00 H new ATOM 173 N CYS A 15 -0.034 -2.544 -1.608 1.00 0.00 N ATOM 174 CA CYS A 15 0.871 -1.845 -2.512 1.00 0.00 C ATOM 175 C CYS A 15 1.547 -2.824 -3.469 1.00 0.00 C ATOM 176 O CYS A 15 2.058 -3.864 -3.052 1.00 0.00 O ATOM 177 CB CYS A 15 1.929 -1.079 -1.717 1.00 0.00 C ATOM 178 SG CYS A 15 2.982 0.006 -2.733 1.00 0.00 S ATOM 0 H CYS A 15 0.212 -2.465 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 15 0.284 -1.137 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.431 -0.476 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.562 -1.794 -1.192 1.00 0.00 H new ATOM 0 HG CYS A 15 4.135 0.159 -2.152 1.00 0.00 H new ATOM 183 N LYS A 16 1.547 -2.483 -4.753 1.00 0.00 N ATOM 184 CA LYS A 16 2.162 -3.328 -5.769 1.00 0.00 C ATOM 185 C LYS A 16 3.631 -2.968 -5.961 1.00 0.00 C ATOM 186 O LYS A 16 4.450 -3.823 -6.298 1.00 0.00 O ATOM 187 CB LYS A 16 1.414 -3.189 -7.097 1.00 0.00 C ATOM 188 CG LYS A 16 -0.033 -3.646 -7.032 1.00 0.00 C ATOM 189 CD LYS A 16 -0.145 -5.158 -7.123 1.00 0.00 C ATOM 190 CE LYS A 16 -0.230 -5.625 -8.569 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.099 -7.104 -8.683 1.00 0.00 N ATOM 0 H LYS A 16 1.128 -1.627 -5.115 1.00 0.00 H new ATOM 0 HA LYS A 16 2.102 -4.362 -5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.443 -2.146 -7.413 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.935 -3.768 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.482 -3.302 -6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.597 -3.189 -7.845 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.718 -5.617 -6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.029 -5.492 -6.579 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.182 -5.311 -8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.556 -5.145 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.162 -7.382 -9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.820 -7.402 -8.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.863 -7.563 -8.147 1.00 0.00 H new ATOM 205 N GLU A 17 3.958 -1.698 -5.743 1.00 0.00 N ATOM 206 CA GLU A 17 5.330 -1.227 -5.891 1.00 0.00 C ATOM 207 C GLU A 17 6.294 -2.096 -5.089 1.00 0.00 C ATOM 208 O GLU A 17 7.155 -2.772 -5.653 1.00 0.00 O ATOM 209 CB GLU A 17 5.444 0.231 -5.440 1.00 0.00 C ATOM 210 CG GLU A 17 4.942 1.228 -6.470 1.00 0.00 C ATOM 211 CD GLU A 17 3.430 1.348 -6.479 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.758 0.348 -6.808 1.00 0.00 O ATOM 213 OE2 GLU A 17 2.919 2.441 -6.156 1.00 0.00 O ATOM 0 H GLU A 17 3.292 -0.978 -5.464 1.00 0.00 H new ATOM 0 HA GLU A 17 5.598 -1.296 -6.945 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.881 0.362 -4.516 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.487 0.451 -5.212 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.379 2.206 -6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.284 0.926 -7.460 1.00 0.00 H new ATOM 220 N CYS A 18 6.143 -2.072 -3.769 1.00 0.00 N ATOM 221 CA CYS A 18 7.000 -2.856 -2.887 1.00 0.00 C ATOM 222 C CYS A 18 6.363 -4.206 -2.569 1.00 0.00 C ATOM 223 O CYS A 18 7.033 -5.238 -2.576 1.00 0.00 O ATOM 224 CB CYS A 18 7.270 -2.090 -1.591 1.00 0.00 C ATOM 225 SG CYS A 18 5.780 -1.761 -0.596 1.00 0.00 S ATOM 0 H CYS A 18 5.435 -1.518 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 18 7.945 -3.031 -3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.979 -2.657 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.747 -1.141 -1.835 1.00 0.00 H new ATOM 0 HG CYS A 18 5.629 -0.478 -0.451 1.00 0.00 H new ATOM 230 N GLY A 19 5.063 -4.190 -2.290 1.00 0.00 N ATOM 231 CA GLY A 19 4.356 -5.417 -1.973 1.00 0.00 C ATOM 232 C GLY A 19 3.909 -5.472 -0.526 1.00 0.00 C ATOM 233 O GLY A 19 4.004 -6.515 0.122 1.00 0.00 O ATOM 0 H GLY A 19 4.487 -3.348 -2.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.486 -5.509 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.002 -6.269 -2.183 1.00 0.00 H new ATOM 237 N LYS A 20 3.422 -4.346 -0.016 1.00 0.00 N ATOM 238 CA LYS A 20 2.958 -4.269 1.365 1.00 0.00 C ATOM 239 C LYS A 20 1.435 -4.329 1.431 1.00 0.00 C ATOM 240 O LYS A 20 0.765 -4.473 0.409 1.00 0.00 O ATOM 241 CB LYS A 20 3.457 -2.979 2.020 1.00 0.00 C ATOM 242 CG LYS A 20 4.879 -3.075 2.546 1.00 0.00 C ATOM 243 CD LYS A 20 5.277 -1.822 3.308 1.00 0.00 C ATOM 244 CE LYS A 20 4.863 -1.905 4.770 1.00 0.00 C ATOM 245 NZ LYS A 20 3.465 -1.438 4.977 1.00 0.00 N ATOM 0 H LYS A 20 3.338 -3.474 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 20 3.362 -5.124 1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.401 -2.168 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.791 -2.718 2.842 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.969 -3.943 3.199 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.566 -3.230 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.356 -1.681 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.813 -0.951 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.957 -2.934 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.541 -1.302 5.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.389 -0.968 5.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.208 -0.766 4.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.819 -2.253 4.948 1.00 0.00 H new ATOM 259 N SER A 21 0.896 -4.216 2.641 1.00 0.00 N ATOM 260 CA SER A 21 -0.548 -4.261 2.841 1.00 0.00 C ATOM 261 C SER A 21 -1.016 -3.081 3.688 1.00 0.00 C ATOM 262 O SER A 21 -0.218 -2.436 4.369 1.00 0.00 O ATOM 263 CB SER A 21 -0.952 -5.575 3.511 1.00 0.00 C ATOM 264 OG SER A 21 -0.164 -5.824 4.662 1.00 0.00 O ATOM 0 H SER A 21 1.437 -4.093 3.497 1.00 0.00 H new ATOM 0 HA SER A 21 -1.027 -4.198 1.864 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.005 -5.536 3.789 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.839 -6.397 2.804 1.00 0.00 H new ATOM 0 HG SER A 21 -0.205 -6.777 4.887 1.00 0.00 H new ATOM 270 N PHE A 22 -2.314 -2.804 3.639 1.00 0.00 N ATOM 271 CA PHE A 22 -2.890 -1.701 4.401 1.00 0.00 C ATOM 272 C PHE A 22 -4.375 -1.937 4.662 1.00 0.00 C ATOM 273 O PHE A 22 -5.100 -2.420 3.792 1.00 0.00 O ATOM 274 CB PHE A 22 -2.695 -0.381 3.653 1.00 0.00 C ATOM 275 CG PHE A 22 -1.261 0.060 3.578 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.413 -0.459 2.613 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.762 0.994 4.471 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.907 -0.056 2.543 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.557 1.401 4.405 1.00 0.00 C ATOM 280 CZ PHE A 22 1.393 0.876 3.439 1.00 0.00 C ATOM 0 H PHE A 22 -2.988 -3.328 3.080 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.375 -1.647 5.360 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.088 -0.484 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.280 0.396 4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.788 -1.186 1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.411 1.409 5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.559 -0.470 1.788 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.934 2.129 5.108 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.424 1.193 3.384 1.00 0.00 H new ATOM 290 N ARG A 23 -4.820 -1.593 5.866 1.00 0.00 N ATOM 291 CA ARG A 23 -6.217 -1.768 6.243 1.00 0.00 C ATOM 292 C ARG A 23 -7.103 -0.744 5.539 1.00 0.00 C ATOM 293 O ARG A 23 -8.039 -1.104 4.827 1.00 0.00 O ATOM 294 CB ARG A 23 -6.378 -1.642 7.759 1.00 0.00 C ATOM 295 CG ARG A 23 -5.711 -2.764 8.538 1.00 0.00 C ATOM 296 CD ARG A 23 -5.926 -2.607 10.035 1.00 0.00 C ATOM 297 NE ARG A 23 -5.119 -1.525 10.593 1.00 0.00 N ATOM 298 CZ ARG A 23 -5.392 -0.924 11.745 1.00 0.00 C ATOM 299 NH1 ARG A 23 -6.445 -1.298 12.459 1.00 0.00 N ATOM 300 NH2 ARG A 23 -4.610 0.053 12.187 1.00 0.00 N ATOM 0 H ARG A 23 -4.233 -1.191 6.597 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.528 -2.766 5.933 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.960 -0.689 8.082 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.440 -1.624 8.003 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.111 -3.724 8.211 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.643 -2.774 8.322 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.980 -2.411 10.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.676 -3.542 10.537 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.301 -1.214 10.069 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.048 -2.049 12.124 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.652 -0.834 13.344 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.798 0.343 11.642 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.821 0.514 13.072 1.00 0.00 H new ATOM 314 N TRP A 24 -6.799 0.533 5.745 1.00 0.00 N ATOM 315 CA TRP A 24 -7.568 1.609 5.132 1.00 0.00 C ATOM 316 C TRP A 24 -6.821 2.203 3.942 1.00 0.00 C ATOM 317 O TRP A 24 -5.597 2.104 3.855 1.00 0.00 O ATOM 318 CB TRP A 24 -7.865 2.702 6.160 1.00 0.00 C ATOM 319 CG TRP A 24 -9.062 2.406 7.013 1.00 0.00 C ATOM 320 CD1 TRP A 24 -9.092 2.301 8.374 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.400 2.175 6.561 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.369 2.018 8.795 1.00 0.00 N ATOM 323 CE2 TRP A 24 -11.190 1.936 7.702 1.00 0.00 C ATOM 324 CE3 TRP A 24 -11.009 2.148 5.303 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.555 1.674 7.621 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.364 1.887 5.224 1.00 0.00 C ATOM 327 CH2 TRP A 24 -13.125 1.654 6.377 1.00 0.00 C ATOM 0 H TRP A 24 -6.026 0.848 6.331 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.509 1.191 4.775 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.994 2.833 6.802 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.023 3.647 5.640 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.238 2.422 9.024 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.659 1.890 9.765 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.431 2.328 4.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.143 1.493 8.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.844 1.862 4.257 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.182 1.455 6.282 1.00 0.00 H new ATOM 338 N ALA A 25 -7.564 2.819 3.029 1.00 0.00 N ATOM 339 CA ALA A 25 -6.970 3.430 1.846 1.00 0.00 C ATOM 340 C ALA A 25 -5.968 4.512 2.232 1.00 0.00 C ATOM 341 O ALA A 25 -4.809 4.474 1.818 1.00 0.00 O ATOM 342 CB ALA A 25 -8.055 4.008 0.950 1.00 0.00 C ATOM 0 H ALA A 25 -8.579 2.908 3.086 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.435 2.655 1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.597 4.461 0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.731 3.212 0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.615 4.765 1.499 1.00 0.00 H new ATOM 348 N SER A 26 -6.422 5.476 3.027 1.00 0.00 N ATOM 349 CA SER A 26 -5.565 6.572 3.465 1.00 0.00 C ATOM 350 C SER A 26 -4.197 6.053 3.896 1.00 0.00 C ATOM 351 O SER A 26 -3.170 6.440 3.337 1.00 0.00 O ATOM 352 CB SER A 26 -6.222 7.331 4.619 1.00 0.00 C ATOM 353 OG SER A 26 -7.459 7.896 4.220 1.00 0.00 O ATOM 0 H SER A 26 -7.378 5.520 3.381 1.00 0.00 H new ATOM 0 HA SER A 26 -5.428 7.252 2.624 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.382 6.655 5.459 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.554 8.119 4.967 1.00 0.00 H new ATOM 0 HG SER A 26 -7.859 8.374 4.976 1.00 0.00 H new ATOM 359 N CYS A 27 -4.191 5.176 4.893 1.00 0.00 N ATOM 360 CA CYS A 27 -2.950 4.603 5.401 1.00 0.00 C ATOM 361 C CYS A 27 -1.967 4.342 4.264 1.00 0.00 C ATOM 362 O CYS A 27 -0.848 4.856 4.266 1.00 0.00 O ATOM 363 CB CYS A 27 -3.234 3.303 6.154 1.00 0.00 C ATOM 364 SG CYS A 27 -1.982 2.875 7.386 1.00 0.00 S ATOM 0 H CYS A 27 -5.032 4.846 5.366 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.502 5.321 6.088 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.202 3.386 6.649 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.313 2.488 5.434 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.311 1.762 7.971 1.00 0.00 H new ATOM 370 N LEU A 28 -2.391 3.538 3.296 1.00 0.00 N ATOM 371 CA LEU A 28 -1.547 3.206 2.153 1.00 0.00 C ATOM 372 C LEU A 28 -1.113 4.466 1.412 1.00 0.00 C ATOM 373 O LEU A 28 0.052 4.609 1.037 1.00 0.00 O ATOM 374 CB LEU A 28 -2.292 2.271 1.198 1.00 0.00 C ATOM 375 CG LEU A 28 -1.770 2.223 -0.238 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.350 1.678 -0.272 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.687 1.380 -1.111 1.00 0.00 C ATOM 0 H LEU A 28 -3.314 3.104 3.279 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.656 2.701 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.258 1.262 1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.340 2.570 1.173 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.757 3.239 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.005 1.651 -1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.301 2.322 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.337 0.670 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.300 1.357 -2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.732 0.365 -0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.687 1.813 -1.113 1.00 0.00 H new ATOM 389 N LEU A 29 -2.055 5.380 1.207 1.00 0.00 N ATOM 390 CA LEU A 29 -1.770 6.631 0.513 1.00 0.00 C ATOM 391 C LEU A 29 -0.498 7.276 1.054 1.00 0.00 C ATOM 392 O LEU A 29 0.386 7.666 0.291 1.00 0.00 O ATOM 393 CB LEU A 29 -2.947 7.597 0.658 1.00 0.00 C ATOM 394 CG LEU A 29 -3.146 8.589 -0.489 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.476 9.312 -0.344 1.00 0.00 C ATOM 396 CD2 LEU A 29 -1.998 9.587 -0.536 1.00 0.00 C ATOM 0 H LEU A 29 -3.023 5.278 1.512 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.620 6.406 -0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.860 7.012 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.816 8.161 1.581 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.157 8.033 -1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.600 10.014 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.289 8.586 -0.360 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.494 9.856 0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.156 10.285 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.955 10.137 0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.059 9.055 -0.688 1.00 0.00 H new ATOM 408 N LYS A 30 -0.411 7.383 2.375 1.00 0.00 N ATOM 409 CA LYS A 30 0.753 7.977 3.021 1.00 0.00 C ATOM 410 C LYS A 30 2.023 7.210 2.665 1.00 0.00 C ATOM 411 O LYS A 30 3.042 7.806 2.312 1.00 0.00 O ATOM 412 CB LYS A 30 0.566 7.997 4.539 1.00 0.00 C ATOM 413 CG LYS A 30 -0.132 9.246 5.050 1.00 0.00 C ATOM 414 CD LYS A 30 0.851 10.385 5.265 1.00 0.00 C ATOM 415 CE LYS A 30 1.675 10.180 6.526 1.00 0.00 C ATOM 416 NZ LYS A 30 0.914 10.550 7.752 1.00 0.00 N ATOM 0 H LYS A 30 -1.134 7.065 3.020 1.00 0.00 H new ATOM 0 HA LYS A 30 0.854 9.001 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.010 7.121 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.542 7.915 5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.897 9.554 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.641 9.022 5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.515 10.461 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.308 11.328 5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.985 9.137 6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.584 10.779 6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.510 10.396 8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.640 11.552 7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.060 9.961 7.822 1.00 0.00 H new ATOM 430 N HIS A 31 1.955 5.886 2.757 1.00 0.00 N ATOM 431 CA HIS A 31 3.099 5.038 2.442 1.00 0.00 C ATOM 432 C HIS A 31 3.592 5.295 1.022 1.00 0.00 C ATOM 433 O HIS A 31 4.795 5.391 0.781 1.00 0.00 O ATOM 434 CB HIS A 31 2.727 3.563 2.606 1.00 0.00 C ATOM 435 CG HIS A 31 3.600 2.635 1.819 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.938 2.444 2.095 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.319 1.841 0.760 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.442 1.574 1.239 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.480 1.192 0.418 1.00 0.00 N ATOM 0 H HIS A 31 1.120 5.377 3.047 1.00 0.00 H new ATOM 0 HA HIS A 31 3.903 5.282 3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.786 3.297 3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.691 3.422 2.299 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.457 2.903 2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.360 1.737 0.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.466 1.233 1.214 1.00 0.00 H new ATOM 447 N GLN A 32 2.654 5.406 0.086 1.00 0.00 N ATOM 448 CA GLN A 32 2.994 5.651 -1.310 1.00 0.00 C ATOM 449 C GLN A 32 4.066 6.729 -1.428 1.00 0.00 C ATOM 450 O GLN A 32 4.777 6.805 -2.431 1.00 0.00 O ATOM 451 CB GLN A 32 1.749 6.065 -2.096 1.00 0.00 C ATOM 452 CG GLN A 32 0.667 4.998 -2.127 1.00 0.00 C ATOM 453 CD GLN A 32 -0.675 5.540 -2.578 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.826 6.740 -2.812 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.659 4.658 -2.703 1.00 0.00 N ATOM 0 H GLN A 32 1.654 5.330 0.270 1.00 0.00 H new ATOM 0 HA GLN A 32 3.388 4.725 -1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.338 6.975 -1.658 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.039 6.307 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.974 4.195 -2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.563 4.562 -1.133 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.490 3.673 -2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.584 4.965 -3.003 1.00 0.00 H new ATOM 464 N ARG A 33 4.176 7.562 -0.399 1.00 0.00 N ATOM 465 CA ARG A 33 5.161 8.638 -0.388 1.00 0.00 C ATOM 466 C ARG A 33 6.550 8.107 -0.728 1.00 0.00 C ATOM 467 O ARG A 33 7.275 8.700 -1.527 1.00 0.00 O ATOM 468 CB ARG A 33 5.185 9.322 0.981 1.00 0.00 C ATOM 469 CG ARG A 33 4.094 10.365 1.160 1.00 0.00 C ATOM 470 CD ARG A 33 4.443 11.351 2.263 1.00 0.00 C ATOM 471 NE ARG A 33 5.679 12.075 1.980 1.00 0.00 N ATOM 472 CZ ARG A 33 6.099 13.118 2.688 1.00 0.00 C ATOM 473 NH1 ARG A 33 5.385 13.556 3.716 1.00 0.00 N ATOM 474 NH2 ARG A 33 7.235 13.725 2.368 1.00 0.00 N ATOM 0 H ARG A 33 3.596 7.513 0.438 1.00 0.00 H new ATOM 0 HA ARG A 33 4.874 9.367 -1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.083 8.564 1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.156 9.796 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.946 10.902 0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.152 9.871 1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.626 12.062 2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.544 10.817 3.208 1.00 0.00 H new ATOM 0 HE ARG A 33 6.252 11.763 1.196 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.511 13.092 3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.709 14.357 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.787 13.391 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.556 14.526 2.912 1.00 0.00 H new ATOM 488 N VAL A 34 6.916 6.985 -0.115 1.00 0.00 N ATOM 489 CA VAL A 34 8.218 6.374 -0.353 1.00 0.00 C ATOM 490 C VAL A 34 8.420 6.070 -1.833 1.00 0.00 C ATOM 491 O VAL A 34 9.551 6.013 -2.318 1.00 0.00 O ATOM 492 CB VAL A 34 8.382 5.072 0.454 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.260 5.349 1.945 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.359 4.037 0.010 1.00 0.00 C ATOM 0 H VAL A 34 6.329 6.481 0.550 1.00 0.00 H new ATOM 0 HA VAL A 34 8.970 7.093 -0.027 1.00 0.00 H new ATOM 0 HB VAL A 34 9.377 4.670 0.264 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.378 4.418 2.499 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.035 6.053 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.279 5.775 2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.490 3.124 0.591 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.354 4.427 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.500 3.817 -1.048 1.00 0.00 H new ATOM 504 N HIS A 35 7.316 5.876 -2.548 1.00 0.00 N ATOM 505 CA HIS A 35 7.372 5.578 -3.975 1.00 0.00 C ATOM 506 C HIS A 35 7.207 6.850 -4.802 1.00 0.00 C ATOM 507 O HIS A 35 6.766 6.803 -5.950 1.00 0.00 O ATOM 508 CB HIS A 35 6.287 4.568 -4.350 1.00 0.00 C ATOM 509 CG HIS A 35 6.450 3.238 -3.681 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.592 2.474 -3.793 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.607 2.538 -2.886 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.444 1.361 -3.098 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.248 1.375 -2.538 1.00 0.00 N ATOM 0 H HIS A 35 6.373 5.920 -2.163 1.00 0.00 H new ATOM 0 HA HIS A 35 8.349 5.147 -4.193 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.312 4.980 -4.088 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.293 4.425 -5.431 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.422 2.729 -4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.615 2.838 -2.582 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.177 0.573 -3.004 1.00 0.00 H new