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 -9:sc= -0.501 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.398 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -118:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.774 K(o=-2.7,f=-6.4!) USER MOD Set 1.5: A 35 HIS :FLIP no HD1:sc= -1.78 F(o=-3.7!,f=-2.7) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.692 X(o=-0.86,f=-0.67) USER MOD Set 2.2: A 21 SER OG : rot 10:sc= -0.171 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.07) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 135:sc= -0.294 (180deg=-1.41!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.132 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.589 X(o=-0.59,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.124 -8.131 3.814 1.00 0.00 N ATOM 103 CA LYS A 11 -6.446 -6.717 3.662 1.00 0.00 C ATOM 104 C LYS A 11 -6.854 -6.404 2.226 1.00 0.00 C ATOM 105 O LYS A 11 -6.323 -6.965 1.268 1.00 0.00 O ATOM 106 CB LYS A 11 -5.248 -5.854 4.063 1.00 0.00 C ATOM 107 CG LYS A 11 -5.172 -5.573 5.554 1.00 0.00 C ATOM 108 CD LYS A 11 -3.764 -5.193 5.979 1.00 0.00 C ATOM 109 CE LYS A 11 -2.860 -6.414 6.068 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.162 -7.241 7.269 1.00 0.00 N ATOM 0 HA LYS A 11 -7.286 -6.488 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.331 -6.352 3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.297 -4.907 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.860 -4.767 5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.495 -6.454 6.108 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.347 -4.481 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.797 -4.692 6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.979 -7.020 5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.819 -6.093 6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.406 -7.941 7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.223 -6.627 8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.068 -7.733 7.133 1.00 0.00 H new ATOM 124 N PRO A 12 -7.819 -5.484 2.071 1.00 0.00 N ATOM 125 CA PRO A 12 -8.317 -5.074 0.755 1.00 0.00 C ATOM 126 C PRO A 12 -7.288 -4.268 -0.029 1.00 0.00 C ATOM 127 O PRO A 12 -7.214 -4.362 -1.255 1.00 0.00 O ATOM 128 CB PRO A 12 -9.533 -4.206 1.091 1.00 0.00 C ATOM 129 CG PRO A 12 -9.262 -3.691 2.463 1.00 0.00 C ATOM 130 CD PRO A 12 -8.496 -4.775 3.169 1.00 0.00 C ATOM 0 HA PRO A 12 -8.549 -5.931 0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.647 -3.390 0.377 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.455 -4.787 1.061 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.685 -2.767 2.426 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.192 -3.466 2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.782 -4.363 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.158 -5.437 3.727 1.00 0.00 H new ATOM 138 N TYR A 13 -6.494 -3.477 0.684 1.00 0.00 N ATOM 139 CA TYR A 13 -5.470 -2.653 0.054 1.00 0.00 C ATOM 140 C TYR A 13 -4.116 -3.356 0.075 1.00 0.00 C ATOM 141 O TYR A 13 -3.705 -3.906 1.096 1.00 0.00 O ATOM 142 CB TYR A 13 -5.366 -1.301 0.762 1.00 0.00 C ATOM 143 CG TYR A 13 -6.697 -0.608 0.942 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.229 0.191 -0.063 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.425 -0.753 2.117 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.444 0.827 0.098 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.642 -0.122 2.286 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.147 0.667 1.274 1.00 0.00 C ATOM 149 OH TYR A 13 -10.359 1.298 1.437 1.00 0.00 O ATOM 0 H TYR A 13 -6.540 -3.389 1.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.759 -2.490 -0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.907 -1.447 1.740 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.702 -0.652 0.191 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.683 0.317 -0.986 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.032 -1.370 2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.842 1.446 -0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.195 -0.246 3.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.725 1.081 2.320 1.00 0.00 H new ATOM 159 N ASN A 14 -3.427 -3.333 -1.061 1.00 0.00 N ATOM 160 CA ASN A 14 -2.119 -3.968 -1.175 1.00 0.00 C ATOM 161 C ASN A 14 -1.223 -3.199 -2.142 1.00 0.00 C ATOM 162 O ASN A 14 -1.571 -3.005 -3.307 1.00 0.00 O ATOM 163 CB ASN A 14 -2.271 -5.416 -1.645 1.00 0.00 C ATOM 164 CG ASN A 14 -3.169 -6.228 -0.732 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.394 -6.167 -0.834 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.561 -6.995 0.166 1.00 0.00 N ATOM 0 H ASN A 14 -3.753 -2.882 -1.916 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.652 -3.960 -0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.680 -5.426 -2.655 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.288 -5.884 -1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.113 -7.565 0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.542 -7.014 0.214 1.00 0.00 H new ATOM 173 N CYS A 15 -0.068 -2.763 -1.651 1.00 0.00 N ATOM 174 CA CYS A 15 0.879 -2.016 -2.470 1.00 0.00 C ATOM 175 C CYS A 15 1.678 -2.954 -3.370 1.00 0.00 C ATOM 176 O CYS A 15 2.394 -3.833 -2.890 1.00 0.00 O ATOM 177 CB CYS A 15 1.829 -1.211 -1.581 1.00 0.00 C ATOM 178 SG CYS A 15 2.833 0.012 -2.483 1.00 0.00 S ATOM 0 H CYS A 15 0.235 -2.914 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 15 0.314 -1.330 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.246 -0.695 -0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.495 -1.900 -1.062 1.00 0.00 H new ATOM 0 HG CYS A 15 2.685 -0.164 -3.763 1.00 0.00 H new ATOM 183 N LYS A 16 1.551 -2.759 -4.678 1.00 0.00 N ATOM 184 CA LYS A 16 2.261 -3.585 -5.648 1.00 0.00 C ATOM 185 C LYS A 16 3.704 -3.117 -5.808 1.00 0.00 C ATOM 186 O LYS A 16 4.606 -3.923 -6.030 1.00 0.00 O ATOM 187 CB LYS A 16 1.548 -3.547 -7.001 1.00 0.00 C ATOM 188 CG LYS A 16 0.440 -4.578 -7.134 1.00 0.00 C ATOM 189 CD LYS A 16 0.973 -5.906 -7.643 1.00 0.00 C ATOM 190 CE LYS A 16 1.053 -5.930 -9.162 1.00 0.00 C ATOM 191 NZ LYS A 16 2.368 -5.437 -9.656 1.00 0.00 N ATOM 0 H LYS A 16 0.963 -2.036 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 16 2.269 -4.610 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.128 -2.553 -7.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.280 -3.708 -7.793 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.040 -4.724 -6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.324 -4.206 -7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.962 -6.087 -7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.328 -6.714 -7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.889 -6.947 -9.518 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.255 -5.315 -9.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.719 -6.072 -10.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.256 -4.478 -10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.049 -5.416 -8.870 1.00 0.00 H new ATOM 205 N GLU A 17 3.913 -1.809 -5.692 1.00 0.00 N ATOM 206 CA GLU A 17 5.247 -1.235 -5.823 1.00 0.00 C ATOM 207 C GLU A 17 6.268 -2.042 -5.027 1.00 0.00 C ATOM 208 O GLU A 17 7.164 -2.666 -5.596 1.00 0.00 O ATOM 209 CB GLU A 17 5.249 0.220 -5.350 1.00 0.00 C ATOM 210 CG GLU A 17 4.699 1.195 -6.377 1.00 0.00 C ATOM 211 CD GLU A 17 3.243 0.933 -6.710 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.960 -0.089 -7.369 1.00 0.00 O ATOM 213 OE2 GLU A 17 2.387 1.750 -6.311 1.00 0.00 O ATOM 0 H GLU A 17 3.176 -1.128 -5.508 1.00 0.00 H new ATOM 0 HA GLU A 17 5.526 -1.267 -6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.659 0.297 -4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.269 0.509 -5.097 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.804 2.212 -5.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.293 1.130 -7.288 1.00 0.00 H new ATOM 220 N CYS A 18 6.125 -2.025 -3.705 1.00 0.00 N ATOM 221 CA CYS A 18 7.034 -2.753 -2.829 1.00 0.00 C ATOM 222 C CYS A 18 6.480 -4.136 -2.498 1.00 0.00 C ATOM 223 O CYS A 18 7.214 -5.123 -2.478 1.00 0.00 O ATOM 224 CB CYS A 18 7.272 -1.966 -1.539 1.00 0.00 C ATOM 225 SG CYS A 18 5.749 -1.548 -0.631 1.00 0.00 S ATOM 0 H CYS A 18 5.388 -1.515 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 18 7.982 -2.876 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.923 -2.547 -0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.803 -1.045 -1.781 1.00 0.00 H new ATOM 0 HG CYS A 18 4.909 -0.969 -1.436 1.00 0.00 H new ATOM 230 N GLY A 19 5.177 -4.199 -2.239 1.00 0.00 N ATOM 231 CA GLY A 19 4.546 -5.464 -1.913 1.00 0.00 C ATOM 232 C GLY A 19 4.025 -5.503 -0.490 1.00 0.00 C ATOM 233 O GLY A 19 4.045 -6.549 0.158 1.00 0.00 O ATOM 0 H GLY A 19 4.548 -3.396 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.722 -5.644 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.264 -6.272 -2.056 1.00 0.00 H new ATOM 237 N LYS A 20 3.558 -4.359 -0.002 1.00 0.00 N ATOM 238 CA LYS A 20 3.029 -4.265 1.354 1.00 0.00 C ATOM 239 C LYS A 20 1.504 -4.272 1.345 1.00 0.00 C ATOM 240 O LYS A 20 0.880 -4.366 0.288 1.00 0.00 O ATOM 241 CB LYS A 20 3.540 -2.993 2.035 1.00 0.00 C ATOM 242 CG LYS A 20 4.900 -3.158 2.690 1.00 0.00 C ATOM 243 CD LYS A 20 5.375 -1.861 3.323 1.00 0.00 C ATOM 244 CE LYS A 20 6.893 -1.761 3.316 1.00 0.00 C ATOM 245 NZ LYS A 20 7.356 -0.349 3.415 1.00 0.00 N ATOM 0 H LYS A 20 3.535 -3.484 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 20 3.375 -5.134 1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.596 -2.193 1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.818 -2.680 2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.846 -3.937 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.625 -3.488 1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.951 -1.015 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.010 -1.800 4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.299 -2.336 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.282 -2.208 2.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.893 -0.099 2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.533 0.281 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.966 -0.241 4.251 1.00 0.00 H new ATOM 259 N SER A 21 0.909 -4.170 2.529 1.00 0.00 N ATOM 260 CA SER A 21 -0.543 -4.167 2.658 1.00 0.00 C ATOM 261 C SER A 21 -1.004 -3.052 3.592 1.00 0.00 C ATOM 262 O SER A 21 -0.201 -2.460 4.313 1.00 0.00 O ATOM 263 CB SER A 21 -1.033 -5.520 3.178 1.00 0.00 C ATOM 264 OG SER A 21 -2.389 -5.740 2.829 1.00 0.00 O ATOM 0 H SER A 21 1.411 -4.088 3.413 1.00 0.00 H new ATOM 0 HA SER A 21 -0.970 -3.989 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.414 -6.317 2.766 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.922 -5.558 4.262 1.00 0.00 H new ATOM 0 HG SER A 21 -2.679 -5.052 2.195 1.00 0.00 H new ATOM 270 N PHE A 22 -2.303 -2.772 3.573 1.00 0.00 N ATOM 271 CA PHE A 22 -2.872 -1.728 4.418 1.00 0.00 C ATOM 272 C PHE A 22 -4.357 -1.977 4.663 1.00 0.00 C ATOM 273 O PHE A 22 -5.077 -2.432 3.773 1.00 0.00 O ATOM 274 CB PHE A 22 -2.673 -0.356 3.772 1.00 0.00 C ATOM 275 CG PHE A 22 -1.231 0.046 3.649 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.445 -0.450 2.622 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.661 0.919 4.562 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.883 -0.083 2.508 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.666 1.291 4.452 1.00 0.00 C ATOM 280 CZ PHE A 22 1.438 0.789 3.423 1.00 0.00 C ATOM 0 H PHE A 22 -2.981 -3.253 2.982 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.355 -1.749 5.377 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.126 -0.361 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.202 0.394 4.360 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.874 -1.131 1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.261 1.313 5.369 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.486 -0.478 1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.098 1.973 5.169 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.475 1.078 3.334 1.00 0.00 H new ATOM 290 N ARG A 23 -4.809 -1.675 5.876 1.00 0.00 N ATOM 291 CA ARG A 23 -6.208 -1.867 6.240 1.00 0.00 C ATOM 292 C ARG A 23 -7.093 -0.824 5.565 1.00 0.00 C ATOM 293 O ARG A 23 -8.069 -1.163 4.895 1.00 0.00 O ATOM 294 CB ARG A 23 -6.377 -1.790 7.758 1.00 0.00 C ATOM 295 CG ARG A 23 -5.793 -2.983 8.497 1.00 0.00 C ATOM 296 CD ARG A 23 -6.252 -3.019 9.946 1.00 0.00 C ATOM 297 NE ARG A 23 -7.590 -3.587 10.083 1.00 0.00 N ATOM 298 CZ ARG A 23 -7.833 -4.892 10.134 1.00 0.00 C ATOM 299 NH1 ARG A 23 -6.833 -5.759 10.062 1.00 0.00 N ATOM 300 NH2 ARG A 23 -9.079 -5.332 10.259 1.00 0.00 N ATOM 0 H ARG A 23 -4.227 -1.296 6.623 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.515 -2.855 5.897 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.901 -0.879 8.122 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.438 -1.712 7.993 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.091 -3.904 7.997 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.705 -2.938 8.460 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.547 -3.606 10.535 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.244 -2.008 10.354 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.382 -2.947 10.143 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.874 -5.425 9.967 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.022 -6.760 10.101 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.851 -4.668 10.316 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.264 -6.334 10.298 1.00 0.00 H new ATOM 314 N TRP A 24 -6.746 0.445 5.746 1.00 0.00 N ATOM 315 CA TRP A 24 -7.510 1.539 5.155 1.00 0.00 C ATOM 316 C TRP A 24 -6.793 2.107 3.936 1.00 0.00 C ATOM 317 O TRP A 24 -5.684 1.687 3.605 1.00 0.00 O ATOM 318 CB TRP A 24 -7.740 2.643 6.188 1.00 0.00 C ATOM 319 CG TRP A 24 -8.920 2.390 7.076 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.917 2.309 8.440 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.275 2.181 6.663 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.189 2.063 8.899 1.00 0.00 N ATOM 323 CE2 TRP A 24 -11.040 1.981 7.829 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.917 2.146 5.422 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.412 1.749 7.788 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.279 1.915 5.383 1.00 0.00 C ATOM 327 CH2 TRP A 24 -13.015 1.720 6.560 1.00 0.00 C ATOM 0 H TRP A 24 -5.941 0.742 6.297 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.474 1.145 4.834 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.847 2.746 6.804 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.881 3.592 5.670 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.044 2.422 9.065 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.456 1.958 9.878 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.359 2.297 4.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.981 1.597 8.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.785 1.884 4.429 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.079 1.543 6.496 1.00 0.00 H new ATOM 338 N ALA A 25 -7.432 3.064 3.271 1.00 0.00 N ATOM 339 CA ALA A 25 -6.853 3.691 2.089 1.00 0.00 C ATOM 340 C ALA A 25 -5.812 4.735 2.476 1.00 0.00 C ATOM 341 O ALA A 25 -4.651 4.645 2.077 1.00 0.00 O ATOM 342 CB ALA A 25 -7.945 4.322 1.238 1.00 0.00 C ATOM 0 H ALA A 25 -8.351 3.422 3.531 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.354 2.917 1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.498 4.786 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.651 3.553 0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.469 5.079 1.821 1.00 0.00 H new ATOM 348 N SER A 26 -6.235 5.725 3.255 1.00 0.00 N ATOM 349 CA SER A 26 -5.339 6.790 3.692 1.00 0.00 C ATOM 350 C SER A 26 -4.027 6.215 4.218 1.00 0.00 C ATOM 351 O SER A 26 -2.965 6.819 4.063 1.00 0.00 O ATOM 352 CB SER A 26 -6.009 7.636 4.777 1.00 0.00 C ATOM 353 OG SER A 26 -6.549 6.818 5.801 1.00 0.00 O ATOM 0 H SER A 26 -7.192 5.812 3.597 1.00 0.00 H new ATOM 0 HA SER A 26 -5.120 7.422 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.282 8.327 5.204 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.801 8.240 4.334 1.00 0.00 H new ATOM 0 HG SER A 26 -6.970 7.382 6.483 1.00 0.00 H new ATOM 359 N CYS A 27 -4.110 5.044 4.840 1.00 0.00 N ATOM 360 CA CYS A 27 -2.930 4.386 5.390 1.00 0.00 C ATOM 361 C CYS A 27 -1.948 4.015 4.283 1.00 0.00 C ATOM 362 O CYS A 27 -0.736 4.165 4.437 1.00 0.00 O ATOM 363 CB CYS A 27 -3.335 3.134 6.169 1.00 0.00 C ATOM 364 SG CYS A 27 -4.235 3.476 7.700 1.00 0.00 S ATOM 0 H CYS A 27 -4.981 4.531 4.976 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.439 5.084 6.068 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.954 2.505 5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.439 2.562 6.407 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.536 2.355 8.286 1.00 0.00 H new ATOM 370 N LEU A 28 -2.480 3.527 3.167 1.00 0.00 N ATOM 371 CA LEU A 28 -1.651 3.133 2.033 1.00 0.00 C ATOM 372 C LEU A 28 -1.171 4.355 1.258 1.00 0.00 C ATOM 373 O LEU A 28 -0.029 4.405 0.801 1.00 0.00 O ATOM 374 CB LEU A 28 -2.432 2.200 1.106 1.00 0.00 C ATOM 375 CG LEU A 28 -1.895 2.067 -0.320 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.483 1.503 -0.308 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.815 1.191 -1.157 1.00 0.00 C ATOM 0 H LEU A 28 -3.481 3.395 3.023 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.778 2.606 2.418 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.456 1.208 1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.462 2.552 1.054 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.864 3.059 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.117 1.415 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.170 2.170 0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.488 0.519 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.417 1.108 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.879 0.199 -0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.809 1.638 -1.194 1.00 0.00 H new ATOM 389 N LEU A 29 -2.050 5.341 1.115 1.00 0.00 N ATOM 390 CA LEU A 29 -1.716 6.566 0.397 1.00 0.00 C ATOM 391 C LEU A 29 -0.457 7.208 0.971 1.00 0.00 C ATOM 392 O LEU A 29 0.528 7.413 0.261 1.00 0.00 O ATOM 393 CB LEU A 29 -2.882 7.554 0.464 1.00 0.00 C ATOM 394 CG LEU A 29 -3.009 8.523 -0.713 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.291 9.333 -0.601 1.00 0.00 C ATOM 396 CD2 LEU A 29 -1.799 9.443 -0.779 1.00 0.00 C ATOM 0 H LEU A 29 -2.999 5.316 1.487 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.527 6.307 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.809 6.986 0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.786 8.137 1.380 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.050 7.942 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.364 10.017 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.148 8.660 -0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.281 9.904 0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.906 10.125 -1.622 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.727 10.016 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.895 8.847 -0.907 1.00 0.00 H new ATOM 408 N LYS A 30 -0.494 7.520 2.262 1.00 0.00 N ATOM 409 CA LYS A 30 0.644 8.135 2.934 1.00 0.00 C ATOM 410 C LYS A 30 1.923 7.345 2.671 1.00 0.00 C ATOM 411 O LYS A 30 2.991 7.924 2.468 1.00 0.00 O ATOM 412 CB LYS A 30 0.387 8.224 4.440 1.00 0.00 C ATOM 413 CG LYS A 30 -0.578 9.330 4.828 1.00 0.00 C ATOM 414 CD LYS A 30 0.063 10.701 4.695 1.00 0.00 C ATOM 415 CE LYS A 30 1.053 10.965 5.820 1.00 0.00 C ATOM 416 NZ LYS A 30 1.858 12.193 5.574 1.00 0.00 N ATOM 0 H LYS A 30 -1.301 7.357 2.864 1.00 0.00 H new ATOM 0 HA LYS A 30 0.770 9.141 2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.007 7.270 4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.335 8.384 4.953 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.465 9.279 4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.910 9.181 5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.574 10.773 3.735 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.711 11.468 4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.514 11.067 6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.720 10.109 5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.520 12.338 6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.393 12.086 4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.224 13.014 5.499 1.00 0.00 H new ATOM 430 N HIS A 31 1.806 6.021 2.675 1.00 0.00 N ATOM 431 CA HIS A 31 2.953 5.152 2.435 1.00 0.00 C ATOM 432 C HIS A 31 3.531 5.388 1.043 1.00 0.00 C ATOM 433 O HIS A 31 4.739 5.562 0.885 1.00 0.00 O ATOM 434 CB HIS A 31 2.550 3.686 2.591 1.00 0.00 C ATOM 435 CG HIS A 31 3.479 2.733 1.905 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.795 2.562 2.280 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.276 1.895 0.861 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.361 1.662 1.497 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.460 1.241 0.627 1.00 0.00 N ATOM 0 H HIS A 31 0.930 5.527 2.842 1.00 0.00 H new ATOM 0 HA HIS A 31 3.719 5.390 3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.509 3.440 3.652 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.544 3.550 2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.354 1.765 0.314 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.386 1.327 1.557 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.618 0.544 -0.100 1.00 0.00 H new ATOM 447 N GLN A 32 2.661 5.392 0.039 1.00 0.00 N ATOM 448 CA GLN A 32 3.086 5.605 -1.339 1.00 0.00 C ATOM 449 C GLN A 32 4.169 6.676 -1.416 1.00 0.00 C ATOM 450 O GLN A 32 5.022 6.649 -2.303 1.00 0.00 O ATOM 451 CB GLN A 32 1.893 6.006 -2.208 1.00 0.00 C ATOM 452 CG GLN A 32 0.879 4.889 -2.402 1.00 0.00 C ATOM 453 CD GLN A 32 -0.242 5.276 -3.346 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.020 5.966 -4.342 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.455 4.833 -3.039 1.00 0.00 N ATOM 0 H GLN A 32 1.657 5.250 0.154 1.00 0.00 H new ATOM 0 HA GLN A 32 3.500 4.668 -1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.395 6.863 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.257 6.329 -3.183 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.387 4.006 -2.790 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.456 4.615 -1.435 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.594 4.264 -2.204 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.248 5.062 -3.638 1.00 0.00 H new ATOM 464 N ARG A 33 4.127 7.620 -0.480 1.00 0.00 N ATOM 465 CA ARG A 33 5.104 8.702 -0.443 1.00 0.00 C ATOM 466 C ARG A 33 6.502 8.184 -0.767 1.00 0.00 C ATOM 467 O ARG A 33 7.195 8.732 -1.624 1.00 0.00 O ATOM 468 CB ARG A 33 5.102 9.371 0.933 1.00 0.00 C ATOM 469 CG ARG A 33 3.801 10.085 1.262 1.00 0.00 C ATOM 470 CD ARG A 33 3.831 11.535 0.807 1.00 0.00 C ATOM 471 NE ARG A 33 3.637 11.661 -0.635 1.00 0.00 N ATOM 472 CZ ARG A 33 2.456 11.545 -1.230 1.00 0.00 C ATOM 473 NH1 ARG A 33 1.368 11.303 -0.512 1.00 0.00 N ATOM 474 NH2 ARG A 33 2.360 11.673 -2.548 1.00 0.00 N ATOM 0 H ARG A 33 3.428 7.657 0.262 1.00 0.00 H new ATOM 0 HA ARG A 33 4.824 9.437 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.295 8.616 1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.922 10.088 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.970 9.569 0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.624 10.043 2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.054 12.094 1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.785 11.982 1.085 1.00 0.00 H new ATOM 0 HE ARG A 33 4.454 11.848 -1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.437 11.205 0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.462 11.215 -0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.194 11.861 -3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.452 11.584 -3.004 1.00 0.00 H new ATOM 488 N VAL A 34 6.910 7.124 -0.076 1.00 0.00 N ATOM 489 CA VAL A 34 8.225 6.532 -0.290 1.00 0.00 C ATOM 490 C VAL A 34 8.497 6.320 -1.775 1.00 0.00 C ATOM 491 O VAL A 34 9.618 6.513 -2.246 1.00 0.00 O ATOM 492 CB VAL A 34 8.359 5.184 0.442 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.209 5.374 1.944 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.335 4.189 -0.082 1.00 0.00 C ATOM 0 H VAL A 34 6.349 6.658 0.637 1.00 0.00 H new ATOM 0 HA VAL A 34 8.957 7.231 0.114 1.00 0.00 H new ATOM 0 HB VAL A 34 9.354 4.783 0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.307 4.410 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.984 6.050 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.228 5.798 2.161 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.444 3.242 0.447 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.331 4.581 0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.495 4.030 -1.148 1.00 0.00 H new ATOM 504 N HIS A 35 7.462 5.924 -2.510 1.00 0.00 N ATOM 505 CA HIS A 35 7.589 5.687 -3.944 1.00 0.00 C ATOM 506 C HIS A 35 7.503 6.997 -4.721 1.00 0.00 C ATOM 507 O HIS A 35 8.154 7.162 -5.752 1.00 0.00 O ATOM 508 CB HIS A 35 6.501 4.724 -4.421 1.00 0.00 C ATOM 509 CG HIS A 35 6.531 3.396 -3.730 1.00 0.00 C ATOM 510 ND1 HIS A 35 5.670 2.838 -2.848 1.00 0.00 N flip ATOM 511 CD2 HIS A 35 7.539 2.473 -3.916 1.00 0.00 C flip ATOM 512 CE1 HIS A 35 6.167 1.600 -2.521 1.00 0.00 C flip ATOM 513 NE2 HIS A 35 7.295 1.404 -3.179 1.00 0.00 N flip ATOM 0 H HIS A 35 6.527 5.761 -2.137 1.00 0.00 H new ATOM 0 HA HIS A 35 8.566 5.240 -4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.526 5.184 -4.263 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.610 4.568 -5.494 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.394 2.604 -4.563 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.710 0.901 -1.837 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.879 0.569 -3.127 1.00 0.00 H new