USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 188 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 13 CYS SG : rot 134:sc= 0.805 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= -0.917 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.76 K(o=-2.2,f=-6.9!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -0.328 F(o=-2.8,f=-2.2) USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= -0.556 (180deg=-0.645) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00183 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.134 F(o=-1.5,f=-0.13) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.275 -11.151 -4.327 1.00 0.00 N ATOM 82 CA LYS A 9 5.029 -9.795 -3.851 1.00 0.00 C ATOM 83 C LYS A 9 5.415 -9.655 -2.382 1.00 0.00 C ATOM 84 O LYS A 9 4.566 -9.659 -1.490 1.00 0.00 O ATOM 85 CB LYS A 9 3.556 -9.426 -4.040 1.00 0.00 C ATOM 86 CG LYS A 9 3.099 -9.468 -5.488 1.00 0.00 C ATOM 87 CD LYS A 9 1.871 -8.602 -5.711 1.00 0.00 C ATOM 88 CE LYS A 9 1.364 -8.711 -7.141 1.00 0.00 C ATOM 89 NZ LYS A 9 2.361 -8.201 -8.123 1.00 0.00 N ATOM 0 HA LYS A 9 5.646 -9.114 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.941 -10.109 -3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.387 -8.425 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.907 -9.128 -6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.876 -10.497 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.083 -8.902 -5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.112 -7.563 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.132 -9.752 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.435 -8.149 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.030 -8.400 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.475 -7.175 -8.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.275 -8.672 -7.966 1.00 0.00 H new ATOM 103 N PRO A 10 6.724 -9.528 -2.123 1.00 0.00 N ATOM 104 CA PRO A 10 7.252 -9.382 -0.763 1.00 0.00 C ATOM 105 C PRO A 10 6.898 -8.034 -0.145 1.00 0.00 C ATOM 106 O PRO A 10 7.308 -7.725 0.974 1.00 0.00 O ATOM 107 CB PRO A 10 8.766 -9.502 -0.954 1.00 0.00 C ATOM 108 CG PRO A 10 9.004 -9.078 -2.362 1.00 0.00 C ATOM 109 CD PRO A 10 7.792 -9.515 -3.137 1.00 0.00 C ATOM 0 HA PRO A 10 6.835 -10.125 -0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.305 -8.866 -0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.107 -10.523 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.140 -7.998 -2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.908 -9.538 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.565 -8.826 -3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.934 -10.499 -3.583 1.00 0.00 H new ATOM 117 N PHE A 11 6.134 -7.233 -0.881 1.00 0.00 N ATOM 118 CA PHE A 11 5.725 -5.917 -0.405 1.00 0.00 C ATOM 119 C PHE A 11 4.205 -5.816 -0.322 1.00 0.00 C ATOM 120 O PHE A 11 3.519 -5.756 -1.342 1.00 0.00 O ATOM 121 CB PHE A 11 6.270 -4.825 -1.329 1.00 0.00 C ATOM 122 CG PHE A 11 7.769 -4.734 -1.330 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.526 -5.553 -2.152 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.422 -3.829 -0.509 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.906 -5.471 -2.156 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.801 -3.742 -0.509 1.00 0.00 C ATOM 127 CZ PHE A 11 10.544 -4.565 -1.332 1.00 0.00 C ATOM 0 H PHE A 11 5.786 -7.473 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 11 6.136 -5.777 0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.925 -5.015 -2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.856 -3.863 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.032 -6.264 -2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.847 -3.184 0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.484 -6.114 -2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.297 -3.031 0.134 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.622 -4.500 -1.331 1.00 0.00 H new ATOM 137 N GLY A 12 3.685 -5.799 0.902 1.00 0.00 N ATOM 138 CA GLY A 12 2.250 -5.707 1.097 1.00 0.00 C ATOM 139 C GLY A 12 1.845 -4.447 1.837 1.00 0.00 C ATOM 140 O GLY A 12 2.442 -4.097 2.855 1.00 0.00 O ATOM 0 H GLY A 12 4.232 -5.847 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.752 -5.731 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.905 -6.578 1.654 1.00 0.00 H new ATOM 144 N CYS A 13 0.829 -3.762 1.323 1.00 0.00 N ATOM 145 CA CYS A 13 0.346 -2.532 1.940 1.00 0.00 C ATOM 146 C CYS A 13 0.031 -2.752 3.417 1.00 0.00 C ATOM 147 O CYS A 13 -0.218 -3.878 3.849 1.00 0.00 O ATOM 148 CB CYS A 13 -0.901 -2.027 1.212 1.00 0.00 C ATOM 149 SG CYS A 13 -1.429 -0.357 1.711 1.00 0.00 S ATOM 0 H CYS A 13 0.324 -4.038 0.481 1.00 0.00 H new ATOM 0 HA CYS A 13 1.133 -1.782 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.708 -2.030 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.720 -2.724 1.391 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.685 0.352 0.652 1.00 0.00 H new ATOM 154 N SER A 14 0.046 -1.669 4.187 1.00 0.00 N ATOM 155 CA SER A 14 -0.234 -1.743 5.616 1.00 0.00 C ATOM 156 C SER A 14 -1.696 -1.411 5.901 1.00 0.00 C ATOM 157 O SER A 14 -2.318 -2.004 6.784 1.00 0.00 O ATOM 158 CB SER A 14 0.677 -0.785 6.386 1.00 0.00 C ATOM 159 OG SER A 14 0.252 -0.647 7.731 1.00 0.00 O ATOM 0 H SER A 14 0.249 -0.730 3.845 1.00 0.00 H new ATOM 0 HA SER A 14 -0.040 -2.763 5.947 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.702 -1.154 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.678 0.191 5.900 1.00 0.00 H new ATOM 0 HG SER A 14 0.851 -0.031 8.202 1.00 0.00 H new ATOM 165 N CYS A 15 -2.238 -0.460 5.149 1.00 0.00 N ATOM 166 CA CYS A 15 -3.627 -0.048 5.320 1.00 0.00 C ATOM 167 C CYS A 15 -4.580 -1.128 4.819 1.00 0.00 C ATOM 168 O CYS A 15 -5.575 -1.444 5.472 1.00 0.00 O ATOM 169 CB CYS A 15 -3.886 1.263 4.577 1.00 0.00 C ATOM 170 SG CYS A 15 -3.375 2.740 5.486 1.00 0.00 S ATOM 0 H CYS A 15 -1.737 0.041 4.415 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.807 0.104 6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.361 1.237 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.950 1.337 4.353 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.633 3.798 4.775 1.00 0.00 H new ATOM 176 N CYS A 16 -4.271 -1.689 3.655 1.00 0.00 N ATOM 177 CA CYS A 16 -5.100 -2.732 3.064 1.00 0.00 C ATOM 178 C CYS A 16 -4.366 -4.070 3.052 1.00 0.00 C ATOM 179 O CYS A 16 -3.263 -4.188 3.584 1.00 0.00 O ATOM 180 CB CYS A 16 -5.503 -2.346 1.639 1.00 0.00 C ATOM 181 SG CYS A 16 -4.094 -2.079 0.515 1.00 0.00 S ATOM 0 H CYS A 16 -3.451 -1.438 3.102 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.998 -2.836 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.139 -3.130 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.102 -1.436 1.676 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.276 -1.217 1.042 1.00 0.00 H new ATOM 186 N GLU A 17 -4.987 -5.074 2.441 1.00 0.00 N ATOM 187 CA GLU A 17 -4.392 -6.403 2.361 1.00 0.00 C ATOM 188 C GLU A 17 -3.887 -6.689 0.950 1.00 0.00 C ATOM 189 O GLU A 17 -3.810 -7.843 0.527 1.00 0.00 O ATOM 190 CB GLU A 17 -5.410 -7.468 2.775 1.00 0.00 C ATOM 191 CG GLU A 17 -6.477 -7.731 1.725 1.00 0.00 C ATOM 192 CD GLU A 17 -7.700 -6.853 1.903 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.572 -5.777 2.523 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.785 -7.242 1.423 1.00 0.00 O ATOM 0 H GLU A 17 -5.901 -4.993 1.995 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.544 -6.435 3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.884 -8.399 2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.893 -7.157 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.055 -7.563 0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.776 -8.778 1.771 1.00 0.00 H new ATOM 201 N LYS A 18 -3.544 -5.630 0.225 1.00 0.00 N ATOM 202 CA LYS A 18 -3.046 -5.764 -1.139 1.00 0.00 C ATOM 203 C LYS A 18 -1.535 -5.970 -1.148 1.00 0.00 C ATOM 204 O LYS A 18 -0.863 -5.750 -0.141 1.00 0.00 O ATOM 205 CB LYS A 18 -3.407 -4.524 -1.960 1.00 0.00 C ATOM 206 CG LYS A 18 -4.859 -4.491 -2.405 1.00 0.00 C ATOM 207 CD LYS A 18 -5.236 -3.135 -2.978 1.00 0.00 C ATOM 208 CE LYS A 18 -6.499 -3.218 -3.821 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.151 -1.888 -3.976 1.00 0.00 N ATOM 0 H LYS A 18 -3.602 -4.668 0.560 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.517 -6.639 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.197 -3.633 -1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.765 -4.481 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.028 -5.264 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.505 -4.722 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.386 -2.424 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.415 -2.755 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.253 -3.619 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.199 -3.914 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.008 -1.987 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.408 -1.516 -3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.492 -1.230 -4.440 1.00 0.00 H new ATOM 223 N ALA A 19 -1.006 -6.392 -2.292 1.00 0.00 N ATOM 224 CA ALA A 19 0.426 -6.624 -2.433 1.00 0.00 C ATOM 225 C ALA A 19 0.930 -6.140 -3.788 1.00 0.00 C ATOM 226 O ALA A 19 0.175 -6.084 -4.759 1.00 0.00 O ATOM 227 CB ALA A 19 0.742 -8.100 -2.246 1.00 0.00 C ATOM 0 H ALA A 19 -1.548 -6.580 -3.135 1.00 0.00 H new ATOM 0 HA ALA A 19 0.940 -6.053 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.815 -8.259 -2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.427 -8.417 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.211 -8.684 -2.998 1.00 0.00 H new ATOM 233 N PHE A 20 2.211 -5.790 -3.847 1.00 0.00 N ATOM 234 CA PHE A 20 2.816 -5.308 -5.083 1.00 0.00 C ATOM 235 C PHE A 20 4.193 -5.931 -5.294 1.00 0.00 C ATOM 236 O PHE A 20 4.978 -6.060 -4.355 1.00 0.00 O ATOM 237 CB PHE A 20 2.932 -3.783 -5.059 1.00 0.00 C ATOM 238 CG PHE A 20 1.608 -3.082 -4.953 1.00 0.00 C ATOM 239 CD1 PHE A 20 0.833 -3.206 -3.810 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.137 -2.299 -5.995 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.386 -2.563 -3.710 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.081 -1.653 -5.900 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.843 -1.785 -4.756 1.00 0.00 C ATOM 0 H PHE A 20 2.850 -5.831 -3.053 1.00 0.00 H new ATOM 0 HA PHE A 20 2.172 -5.603 -5.912 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.559 -3.488 -4.217 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.438 -3.451 -5.965 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.186 -3.812 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.729 -2.192 -6.892 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.981 -2.669 -2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.436 -1.046 -6.719 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.795 -1.281 -4.679 1.00 0.00 H new ATOM 253 N SER A 21 4.478 -6.317 -6.534 1.00 0.00 N ATOM 254 CA SER A 21 5.757 -6.931 -6.868 1.00 0.00 C ATOM 255 C SER A 21 6.917 -6.050 -6.413 1.00 0.00 C ATOM 256 O SER A 21 7.856 -6.523 -5.772 1.00 0.00 O ATOM 257 CB SER A 21 5.850 -7.178 -8.375 1.00 0.00 C ATOM 258 OG SER A 21 5.584 -5.992 -9.104 1.00 0.00 O ATOM 0 H SER A 21 3.840 -6.215 -7.323 1.00 0.00 H new ATOM 0 HA SER A 21 5.822 -7.886 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.845 -7.547 -8.625 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.140 -7.953 -8.664 1.00 0.00 H new ATOM 0 HG SER A 21 5.651 -6.176 -10.064 1.00 0.00 H new ATOM 264 N SER A 22 6.845 -4.767 -6.750 1.00 0.00 N ATOM 265 CA SER A 22 7.890 -3.819 -6.380 1.00 0.00 C ATOM 266 C SER A 22 7.368 -2.799 -5.373 1.00 0.00 C ATOM 267 O SER A 22 6.192 -2.435 -5.393 1.00 0.00 O ATOM 268 CB SER A 22 8.419 -3.101 -7.623 1.00 0.00 C ATOM 269 OG SER A 22 9.200 -1.973 -7.266 1.00 0.00 O ATOM 0 H SER A 22 6.074 -4.359 -7.279 1.00 0.00 H new ATOM 0 HA SER A 22 8.704 -4.376 -5.916 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.020 -3.790 -8.217 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.584 -2.786 -8.248 1.00 0.00 H new ATOM 0 HG SER A 22 9.528 -1.532 -8.077 1.00 0.00 H new ATOM 275 N LYS A 23 8.250 -2.342 -4.491 1.00 0.00 N ATOM 276 CA LYS A 23 7.881 -1.363 -3.475 1.00 0.00 C ATOM 277 C LYS A 23 7.370 -0.078 -4.119 1.00 0.00 C ATOM 278 O LYS A 23 6.305 0.425 -3.761 1.00 0.00 O ATOM 279 CB LYS A 23 9.080 -1.054 -2.576 1.00 0.00 C ATOM 280 CG LYS A 23 8.843 0.105 -1.623 1.00 0.00 C ATOM 281 CD LYS A 23 8.180 -0.358 -0.337 1.00 0.00 C ATOM 282 CE LYS A 23 8.414 0.628 0.797 1.00 0.00 C ATOM 283 NZ LYS A 23 7.302 0.609 1.787 1.00 0.00 N ATOM 0 H LYS A 23 9.227 -2.634 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 23 7.081 -1.788 -2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.329 -1.944 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.944 -0.828 -3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.793 0.587 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.216 0.854 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.109 -0.478 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.571 -1.336 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.351 0.388 1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.519 1.633 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.499 1.295 2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.411 0.863 1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.218 -0.343 2.196 1.00 0.00 H new ATOM 297 N SER A 24 8.135 0.447 -5.070 1.00 0.00 N ATOM 298 CA SER A 24 7.759 1.675 -5.762 1.00 0.00 C ATOM 299 C SER A 24 6.263 1.695 -6.059 1.00 0.00 C ATOM 300 O SER A 24 5.547 2.602 -5.636 1.00 0.00 O ATOM 301 CB SER A 24 8.552 1.815 -7.063 1.00 0.00 C ATOM 302 OG SER A 24 7.926 2.731 -7.945 1.00 0.00 O ATOM 0 H SER A 24 9.019 0.042 -5.379 1.00 0.00 H new ATOM 0 HA SER A 24 7.993 2.517 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.564 2.153 -6.841 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.639 0.842 -7.546 1.00 0.00 H new ATOM 0 HG SER A 24 8.453 2.804 -8.768 1.00 0.00 H new ATOM 308 N TYR A 25 5.799 0.689 -6.791 1.00 0.00 N ATOM 309 CA TYR A 25 4.388 0.591 -7.149 1.00 0.00 C ATOM 310 C TYR A 25 3.504 0.694 -5.910 1.00 0.00 C ATOM 311 O TYR A 25 2.524 1.441 -5.892 1.00 0.00 O ATOM 312 CB TYR A 25 4.115 -0.727 -7.876 1.00 0.00 C ATOM 313 CG TYR A 25 4.486 -0.698 -9.341 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.942 0.252 -10.197 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.380 -1.621 -9.870 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.278 0.282 -11.537 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.722 -1.598 -11.208 1.00 0.00 C ATOM 318 CZ TYR A 25 5.168 -0.645 -12.038 1.00 0.00 C ATOM 319 OH TYR A 25 5.506 -0.619 -13.371 1.00 0.00 O ATOM 0 H TYR A 25 6.379 -0.070 -7.148 1.00 0.00 H new ATOM 0 HA TYR A 25 4.149 1.421 -7.814 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.671 -1.525 -7.385 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.057 -0.971 -7.782 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.245 0.979 -9.808 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.815 -2.369 -9.224 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.846 1.027 -12.188 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.419 -2.322 -11.603 1.00 0.00 H new ATOM 0 HH TYR A 25 6.144 -1.338 -13.561 1.00 0.00 H new ATOM 329 N LEU A 26 3.857 -0.060 -4.875 1.00 0.00 N ATOM 330 CA LEU A 26 3.096 -0.055 -3.630 1.00 0.00 C ATOM 331 C LEU A 26 2.943 1.364 -3.092 1.00 0.00 C ATOM 332 O LEU A 26 1.846 1.784 -2.722 1.00 0.00 O ATOM 333 CB LEU A 26 3.783 -0.937 -2.586 1.00 0.00 C ATOM 334 CG LEU A 26 3.165 -0.927 -1.187 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.735 -1.441 -1.233 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.003 -1.761 -0.228 1.00 0.00 C ATOM 0 H LEU A 26 4.665 -0.683 -4.873 1.00 0.00 H new ATOM 0 HA LEU A 26 2.103 -0.455 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.786 -1.964 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.824 -0.624 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 26 3.149 0.101 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.311 -1.427 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.140 -0.804 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.727 -2.462 -1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.549 -1.743 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.051 -2.789 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.011 -1.349 -0.173 1.00 0.00 H new ATOM 348 N LEU A 27 4.049 2.099 -3.053 1.00 0.00 N ATOM 349 CA LEU A 27 4.038 3.473 -2.562 1.00 0.00 C ATOM 350 C LEU A 27 2.987 4.303 -3.291 1.00 0.00 C ATOM 351 O LEU A 27 2.125 4.920 -2.666 1.00 0.00 O ATOM 352 CB LEU A 27 5.419 4.109 -2.737 1.00 0.00 C ATOM 353 CG LEU A 27 6.499 3.648 -1.757 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.847 4.244 -2.131 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.123 4.026 -0.332 1.00 0.00 C ATOM 0 H LEU A 27 4.965 1.767 -3.355 1.00 0.00 H new ATOM 0 HA LEU A 27 3.786 3.452 -1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.765 3.905 -3.750 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.313 5.190 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 27 6.576 2.562 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.604 3.905 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.121 3.923 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.784 5.332 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.903 3.690 0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.018 5.108 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.179 3.551 -0.067 1.00 0.00 H new ATOM 367 N VAL A 28 3.064 4.312 -4.618 1.00 0.00 N ATOM 368 CA VAL A 28 2.117 5.064 -5.434 1.00 0.00 C ATOM 369 C VAL A 28 0.681 4.657 -5.124 1.00 0.00 C ATOM 370 O VAL A 28 -0.223 5.494 -5.106 1.00 0.00 O ATOM 371 CB VAL A 28 2.384 4.858 -6.937 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.347 5.597 -7.769 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.791 5.314 -7.295 1.00 0.00 C ATOM 0 H VAL A 28 3.772 3.807 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 28 2.254 6.117 -5.189 1.00 0.00 H new ATOM 0 HB VAL A 28 2.304 3.794 -7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.551 5.440 -8.828 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.353 5.218 -7.531 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.393 6.663 -7.545 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.963 5.161 -8.360 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.902 6.372 -7.057 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.517 4.736 -6.724 1.00 0.00 H new ATOM 383 N HIS A 29 0.477 3.367 -4.879 1.00 0.00 N ATOM 384 CA HIS A 29 -0.851 2.848 -4.568 1.00 0.00 C ATOM 385 C HIS A 29 -1.407 3.502 -3.307 1.00 0.00 C ATOM 386 O HIS A 29 -2.512 4.045 -3.314 1.00 0.00 O ATOM 387 CB HIS A 29 -0.800 1.330 -4.390 1.00 0.00 C ATOM 388 CG HIS A 29 -1.855 0.799 -3.470 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.133 0.493 -3.887 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.816 0.519 -2.146 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.835 0.049 -2.860 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.058 0.054 -1.791 1.00 0.00 N ATOM 0 H HIS A 29 1.214 2.662 -4.890 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.512 3.086 -5.401 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.907 0.854 -5.365 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.181 1.050 -4.005 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.966 0.639 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.868 -0.265 -2.889 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.336 -0.240 -0.855 1.00 0.00 H new ATOM 400 N GLN A 30 -0.636 3.444 -2.226 1.00 0.00 N ATOM 401 CA GLN A 30 -1.053 4.029 -0.958 1.00 0.00 C ATOM 402 C GLN A 30 -1.819 5.328 -1.183 1.00 0.00 C ATOM 403 O GLN A 30 -2.819 5.593 -0.517 1.00 0.00 O ATOM 404 CB GLN A 30 0.163 4.288 -0.066 1.00 0.00 C ATOM 405 CG GLN A 30 0.515 3.117 0.837 1.00 0.00 C ATOM 406 CD GLN A 30 1.999 3.037 1.136 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.709 2.196 0.391 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 2.503 3.722 2.026 1.00 0.00 N flip ATOM 0 H GLN A 30 0.281 2.998 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.715 3.320 -0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.022 4.522 -0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.029 5.166 0.550 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.036 3.206 1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.193 2.189 0.365 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.920 4.355 2.574 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.503 3.657 2.215 1.00 0.00 H new ATOM 417 N GLN A 31 -1.341 6.135 -2.126 1.00 0.00 N ATOM 418 CA GLN A 31 -1.981 7.407 -2.438 1.00 0.00 C ATOM 419 C GLN A 31 -3.500 7.278 -2.396 1.00 0.00 C ATOM 420 O GLN A 31 -4.190 8.113 -1.811 1.00 0.00 O ATOM 421 CB GLN A 31 -1.537 7.901 -3.816 1.00 0.00 C ATOM 422 CG GLN A 31 -0.068 8.286 -3.880 1.00 0.00 C ATOM 423 CD GLN A 31 0.282 9.046 -5.144 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.581 9.311 -5.982 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.553 9.400 -5.290 1.00 0.00 N ATOM 0 H GLN A 31 -0.514 5.930 -2.686 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.676 8.133 -1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.732 7.121 -4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.142 8.763 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.182 8.897 -3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.543 7.385 -3.822 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.235 9.160 -4.571 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.847 9.912 -6.121 1.00 0.00 H new ATOM 434 N THR A 32 -4.017 6.224 -3.021 1.00 0.00 N ATOM 435 CA THR A 32 -5.454 5.985 -3.057 1.00 0.00 C ATOM 436 C THR A 32 -6.099 6.310 -1.715 1.00 0.00 C ATOM 437 O THR A 32 -7.135 6.974 -1.657 1.00 0.00 O ATOM 438 CB THR A 32 -5.772 4.524 -3.426 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.180 4.366 -3.633 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.305 3.576 -2.332 1.00 0.00 C ATOM 0 H THR A 32 -3.461 5.522 -3.509 1.00 0.00 H new ATOM 0 HA THR A 32 -5.864 6.643 -3.823 1.00 0.00 H new ATOM 0 HB THR A 32 -5.241 4.281 -4.346 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.374 3.435 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.540 2.550 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.228 3.678 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.812 3.820 -1.398 1.00 0.00 H new ATOM 448 N HIS A 33 -5.480 5.839 -0.637 1.00 0.00 N ATOM 449 CA HIS A 33 -5.994 6.081 0.707 1.00 0.00 C ATOM 450 C HIS A 33 -6.077 7.577 0.996 1.00 0.00 C ATOM 451 O HIS A 33 -7.014 8.043 1.642 1.00 0.00 O ATOM 452 CB HIS A 33 -5.106 5.397 1.746 1.00 0.00 C ATOM 453 CG HIS A 33 -5.155 3.902 1.686 1.00 0.00 C ATOM 454 ND1 HIS A 33 -4.283 3.008 1.163 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 -6.197 3.161 2.203 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 -4.808 1.756 1.373 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 -5.963 1.876 2.002 1.00 0.00 N flip ATOM 0 H HIS A 33 -4.622 5.288 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.998 5.662 0.766 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.076 5.724 1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.409 5.722 2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.068 3.567 2.695 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.351 0.825 1.073 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.571 1.107 2.285 1.00 0.00 H new