USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 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 161:sc= -2.06! USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 16 CYS SG : rot -48:sc= -1.36 USER MOD Set 1.4: A 29 HIS : no HD1:sc= 0.722 K(o=-5.5,f=-6.5!) USER MOD Set 1.5: A 30 GLN : amide:sc= -2.65! C(o=-5.5!,f=-0.3!) USER MOD Set 1.6: A 33 HIS : no HD1:sc= -0.114 K(o=-5.5,f=-0.93) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -42:sc= 0.19 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc=-0.00496 (180deg=-0.112) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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 31 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.008) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.690 -10.975 -4.486 1.00 0.00 N ATOM 82 CA LYS A 9 5.191 -9.700 -3.985 1.00 0.00 C ATOM 83 C LYS A 9 5.399 -9.587 -2.478 1.00 0.00 C ATOM 84 O LYS A 9 4.449 -9.574 -1.695 1.00 0.00 O ATOM 85 CB LYS A 9 3.705 -9.543 -4.318 1.00 0.00 C ATOM 86 CG LYS A 9 3.371 -9.851 -5.768 1.00 0.00 C ATOM 87 CD LYS A 9 1.871 -9.842 -6.009 1.00 0.00 C ATOM 88 CE LYS A 9 1.353 -8.433 -6.252 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.022 -8.438 -6.824 1.00 0.00 N ATOM 0 HA LYS A 9 5.753 -8.903 -4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.125 -10.202 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.396 -8.522 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.849 -9.117 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.778 -10.826 -6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.636 -10.470 -6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.361 -10.275 -5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.354 -7.879 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.027 -7.911 -6.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.339 -7.459 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.018 -8.945 -7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.670 -8.914 -6.165 1.00 0.00 H new ATOM 103 N PRO A 10 6.671 -9.502 -2.061 1.00 0.00 N ATOM 104 CA PRO A 10 7.033 -9.387 -0.645 1.00 0.00 C ATOM 105 C PRO A 10 6.646 -8.035 -0.056 1.00 0.00 C ATOM 106 O PRO A 10 6.924 -7.752 1.110 1.00 0.00 O ATOM 107 CB PRO A 10 8.555 -9.551 -0.654 1.00 0.00 C ATOM 108 CG PRO A 10 8.974 -9.120 -2.016 1.00 0.00 C ATOM 109 CD PRO A 10 7.853 -9.511 -2.938 1.00 0.00 C ATOM 0 HA PRO A 10 6.515 -10.123 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.024 -8.939 0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.843 -10.584 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.149 -8.045 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.906 -9.603 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.747 -8.806 -3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.019 -10.494 -3.378 1.00 0.00 H new ATOM 117 N PHE A 11 6.003 -7.203 -0.868 1.00 0.00 N ATOM 118 CA PHE A 11 5.578 -5.879 -0.427 1.00 0.00 C ATOM 119 C PHE A 11 4.057 -5.798 -0.336 1.00 0.00 C ATOM 120 O PHE A 11 3.374 -5.605 -1.341 1.00 0.00 O ATOM 121 CB PHE A 11 6.101 -4.807 -1.384 1.00 0.00 C ATOM 122 CG PHE A 11 7.596 -4.663 -1.365 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.405 -5.616 -1.962 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.193 -3.575 -0.748 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.781 -5.487 -1.946 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.568 -3.440 -0.729 1.00 0.00 C ATOM 127 CZ PHE A 11 10.363 -4.398 -1.328 1.00 0.00 C ATOM 0 H PHE A 11 5.765 -7.422 -1.835 1.00 0.00 H new ATOM 0 HA PHE A 11 5.993 -5.704 0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.780 -5.049 -2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.649 -3.849 -1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.955 -6.470 -2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.576 -2.824 -0.277 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.400 -6.237 -2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.021 -2.586 -0.246 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.438 -4.295 -1.313 1.00 0.00 H new ATOM 137 N GLY A 12 3.534 -5.948 0.877 1.00 0.00 N ATOM 138 CA GLY A 12 2.097 -5.890 1.077 1.00 0.00 C ATOM 139 C GLY A 12 1.663 -4.628 1.796 1.00 0.00 C ATOM 140 O GLY A 12 2.190 -4.297 2.859 1.00 0.00 O ATOM 0 H GLY A 12 4.079 -6.109 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.596 -5.944 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.778 -6.760 1.651 1.00 0.00 H new ATOM 144 N CYS A 13 0.701 -3.920 1.215 1.00 0.00 N ATOM 145 CA CYS A 13 0.197 -2.685 1.805 1.00 0.00 C ATOM 146 C CYS A 13 -0.223 -2.907 3.255 1.00 0.00 C ATOM 147 O CYS A 13 -0.959 -3.845 3.562 1.00 0.00 O ATOM 148 CB CYS A 13 -0.988 -2.155 0.995 1.00 0.00 C ATOM 149 SG CYS A 13 -1.523 -0.480 1.469 1.00 0.00 S ATOM 0 H CYS A 13 0.254 -4.180 0.336 1.00 0.00 H new ATOM 0 HA CYS A 13 1.000 -1.948 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.721 -2.154 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.828 -2.839 1.110 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.227 0.039 0.507 1.00 0.00 H new ATOM 154 N SER A 14 0.250 -2.037 4.142 1.00 0.00 N ATOM 155 CA SER A 14 -0.073 -2.140 5.560 1.00 0.00 C ATOM 156 C SER A 14 -1.455 -1.562 5.845 1.00 0.00 C ATOM 157 O SER A 14 -1.884 -1.489 6.998 1.00 0.00 O ATOM 158 CB SER A 14 0.980 -1.411 6.398 1.00 0.00 C ATOM 159 OG SER A 14 0.912 -1.806 7.757 1.00 0.00 O ATOM 0 H SER A 14 0.858 -1.253 3.904 1.00 0.00 H new ATOM 0 HA SER A 14 -0.077 -3.196 5.832 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.974 -1.623 6.004 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.829 -0.334 6.321 1.00 0.00 H new ATOM 0 HG SER A 14 -0.026 -1.870 8.033 1.00 0.00 H new ATOM 165 N CYS A 15 -2.148 -1.152 4.789 1.00 0.00 N ATOM 166 CA CYS A 15 -3.483 -0.580 4.924 1.00 0.00 C ATOM 167 C CYS A 15 -4.543 -1.541 4.397 1.00 0.00 C ATOM 168 O CYS A 15 -5.590 -1.729 5.017 1.00 0.00 O ATOM 169 CB CYS A 15 -3.567 0.752 4.177 1.00 0.00 C ATOM 170 SG CYS A 15 -2.448 2.024 4.807 1.00 0.00 S ATOM 0 H CYS A 15 -1.807 -1.205 3.829 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.672 -0.407 5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.347 0.580 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.590 1.124 4.233 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.591 3.112 4.110 1.00 0.00 H new ATOM 176 N CYS A 16 -4.265 -2.147 3.247 1.00 0.00 N ATOM 177 CA CYS A 16 -5.195 -3.088 2.634 1.00 0.00 C ATOM 178 C CYS A 16 -4.552 -4.462 2.475 1.00 0.00 C ATOM 179 O CYS A 16 -3.415 -4.678 2.891 1.00 0.00 O ATOM 180 CB CYS A 16 -5.655 -2.567 1.271 1.00 0.00 C ATOM 181 SG CYS A 16 -4.293 -2.175 0.126 1.00 0.00 S ATOM 0 H CYS A 16 -3.403 -2.003 2.721 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.060 -3.185 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.301 -3.313 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.258 -1.672 1.421 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.400 -1.460 0.743 1.00 0.00 H new ATOM 186 N GLU A 17 -5.290 -5.388 1.869 1.00 0.00 N ATOM 187 CA GLU A 17 -4.791 -6.741 1.655 1.00 0.00 C ATOM 188 C GLU A 17 -4.153 -6.875 0.276 1.00 0.00 C ATOM 189 O GLU A 17 -4.124 -7.959 -0.306 1.00 0.00 O ATOM 190 CB GLU A 17 -5.927 -7.756 1.804 1.00 0.00 C ATOM 191 CG GLU A 17 -6.102 -8.271 3.222 1.00 0.00 C ATOM 192 CD GLU A 17 -7.144 -9.368 3.321 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.325 -9.093 3.022 1.00 0.00 O ATOM 194 OE2 GLU A 17 -6.778 -10.501 3.697 1.00 0.00 O ATOM 0 H GLU A 17 -6.234 -5.226 1.518 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.030 -6.943 2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.859 -7.296 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.738 -8.600 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.147 -8.648 3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.388 -7.444 3.872 1.00 0.00 H new ATOM 201 N LYS A 18 -3.641 -5.764 -0.242 1.00 0.00 N ATOM 202 CA LYS A 18 -3.001 -5.754 -1.553 1.00 0.00 C ATOM 203 C LYS A 18 -1.482 -5.806 -1.417 1.00 0.00 C ATOM 204 O LYS A 18 -0.939 -5.588 -0.335 1.00 0.00 O ATOM 205 CB LYS A 18 -3.412 -4.504 -2.334 1.00 0.00 C ATOM 206 CG LYS A 18 -4.882 -4.481 -2.716 1.00 0.00 C ATOM 207 CD LYS A 18 -5.328 -3.090 -3.133 1.00 0.00 C ATOM 208 CE LYS A 18 -6.832 -3.028 -3.350 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.582 -3.126 -2.068 1.00 0.00 N ATOM 0 H LYS A 18 -3.657 -4.858 0.226 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.330 -6.639 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.187 -3.621 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.809 -4.437 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.057 -5.181 -3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.483 -4.819 -1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.040 -2.370 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.815 -2.802 -4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.088 -2.094 -3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.137 -3.838 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.583 -2.895 -2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.507 -4.094 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.181 -2.458 -1.379 1.00 0.00 H new ATOM 223 N ALA A 19 -0.804 -6.093 -2.523 1.00 0.00 N ATOM 224 CA ALA A 19 0.652 -6.170 -2.528 1.00 0.00 C ATOM 225 C ALA A 19 1.217 -5.780 -3.889 1.00 0.00 C ATOM 226 O ALA A 19 0.472 -5.578 -4.848 1.00 0.00 O ATOM 227 CB ALA A 19 1.108 -7.570 -2.146 1.00 0.00 C ATOM 0 H ALA A 19 -1.239 -6.276 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 19 1.031 -5.463 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.197 -7.613 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.743 -7.812 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.711 -8.290 -2.862 1.00 0.00 H new ATOM 233 N PHE A 20 2.540 -5.676 -3.968 1.00 0.00 N ATOM 234 CA PHE A 20 3.206 -5.309 -5.212 1.00 0.00 C ATOM 235 C PHE A 20 4.616 -5.889 -5.266 1.00 0.00 C ATOM 236 O PHE A 20 5.235 -6.142 -4.233 1.00 0.00 O ATOM 237 CB PHE A 20 3.263 -3.787 -5.355 1.00 0.00 C ATOM 238 CG PHE A 20 1.914 -3.128 -5.293 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.253 -2.985 -4.083 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.308 -2.651 -6.444 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.012 -2.380 -4.024 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.067 -2.045 -6.390 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.581 -1.908 -5.178 1.00 0.00 C ATOM 0 H PHE A 20 3.172 -5.841 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 20 2.630 -5.724 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.894 -3.379 -4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.738 -3.537 -6.304 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.713 -3.350 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.811 -2.754 -7.394 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.494 -2.276 -3.075 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.396 -1.679 -7.295 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.550 -1.433 -5.133 1.00 0.00 H new ATOM 253 N SER A 21 5.117 -6.098 -6.480 1.00 0.00 N ATOM 254 CA SER A 21 6.452 -6.653 -6.670 1.00 0.00 C ATOM 255 C SER A 21 7.484 -5.876 -5.858 1.00 0.00 C ATOM 256 O SER A 21 8.318 -6.464 -5.169 1.00 0.00 O ATOM 257 CB SER A 21 6.830 -6.630 -8.152 1.00 0.00 C ATOM 258 OG SER A 21 7.892 -7.528 -8.422 1.00 0.00 O ATOM 0 H SER A 21 4.619 -5.891 -7.346 1.00 0.00 H new ATOM 0 HA SER A 21 6.443 -7.685 -6.320 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.962 -6.896 -8.756 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.122 -5.620 -8.440 1.00 0.00 H new ATOM 0 HG SER A 21 8.113 -7.496 -9.376 1.00 0.00 H new ATOM 264 N SER A 22 7.421 -4.551 -5.945 1.00 0.00 N ATOM 265 CA SER A 22 8.351 -3.693 -5.222 1.00 0.00 C ATOM 266 C SER A 22 7.605 -2.594 -4.471 1.00 0.00 C ATOM 267 O SER A 22 6.442 -2.309 -4.758 1.00 0.00 O ATOM 268 CB SER A 22 9.360 -3.070 -6.189 1.00 0.00 C ATOM 269 OG SER A 22 8.767 -2.029 -6.945 1.00 0.00 O ATOM 0 H SER A 22 6.735 -4.049 -6.509 1.00 0.00 H new ATOM 0 HA SER A 22 8.884 -4.307 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.210 -2.679 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.746 -3.837 -6.861 1.00 0.00 H new ATOM 0 HG SER A 22 9.433 -1.647 -7.554 1.00 0.00 H new ATOM 275 N LYS A 23 8.283 -1.980 -3.506 1.00 0.00 N ATOM 276 CA LYS A 23 7.687 -0.912 -2.713 1.00 0.00 C ATOM 277 C LYS A 23 7.156 0.201 -3.611 1.00 0.00 C ATOM 278 O LYS A 23 6.034 0.675 -3.431 1.00 0.00 O ATOM 279 CB LYS A 23 8.715 -0.344 -1.731 1.00 0.00 C ATOM 280 CG LYS A 23 10.033 0.035 -2.383 1.00 0.00 C ATOM 281 CD LYS A 23 11.183 -0.025 -1.391 1.00 0.00 C ATOM 282 CE LYS A 23 11.338 1.288 -0.639 1.00 0.00 C ATOM 283 NZ LYS A 23 12.377 1.199 0.424 1.00 0.00 N ATOM 0 H LYS A 23 9.246 -2.204 -3.255 1.00 0.00 H new ATOM 0 HA LYS A 23 6.852 -1.332 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.293 0.536 -1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.904 -1.080 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.235 -0.638 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.960 1.041 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.011 -0.834 -0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.109 -0.255 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.603 2.079 -1.340 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.383 1.565 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.452 2.114 0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.112 0.461 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.293 0.960 -0.005 1.00 0.00 H new ATOM 297 N SER A 24 7.970 0.614 -4.578 1.00 0.00 N ATOM 298 CA SER A 24 7.582 1.673 -5.502 1.00 0.00 C ATOM 299 C SER A 24 6.123 1.523 -5.920 1.00 0.00 C ATOM 300 O SER A 24 5.283 2.362 -5.595 1.00 0.00 O ATOM 301 CB SER A 24 8.483 1.654 -6.739 1.00 0.00 C ATOM 302 OG SER A 24 7.931 2.437 -7.783 1.00 0.00 O ATOM 0 H SER A 24 8.901 0.231 -4.741 1.00 0.00 H new ATOM 0 HA SER A 24 7.698 2.628 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.471 2.033 -6.479 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.615 0.627 -7.081 1.00 0.00 H new ATOM 0 HG SER A 24 8.526 2.410 -8.561 1.00 0.00 H new ATOM 308 N TYR A 25 5.828 0.448 -6.642 1.00 0.00 N ATOM 309 CA TYR A 25 4.471 0.187 -7.107 1.00 0.00 C ATOM 310 C TYR A 25 3.471 0.305 -5.961 1.00 0.00 C ATOM 311 O TYR A 25 2.375 0.842 -6.130 1.00 0.00 O ATOM 312 CB TYR A 25 4.383 -1.205 -7.735 1.00 0.00 C ATOM 313 CG TYR A 25 4.952 -1.275 -9.134 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.479 -0.441 -10.140 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.962 -2.175 -9.450 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.995 -0.502 -11.420 1.00 0.00 C ATOM 317 CE2 TYR A 25 6.485 -2.242 -10.727 1.00 0.00 C ATOM 318 CZ TYR A 25 5.999 -1.404 -11.708 1.00 0.00 C ATOM 319 OH TYR A 25 6.516 -1.469 -12.982 1.00 0.00 O ATOM 0 H TYR A 25 6.511 -0.257 -6.918 1.00 0.00 H new ATOM 0 HA TYR A 25 4.222 0.934 -7.861 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.913 -1.915 -7.100 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.339 -1.518 -7.760 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.694 0.267 -9.917 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.345 -2.834 -8.684 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.615 0.152 -12.191 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.270 -2.947 -10.956 1.00 0.00 H new ATOM 0 HH TYR A 25 7.215 -2.155 -13.017 1.00 0.00 H new ATOM 329 N LEU A 26 3.856 -0.201 -4.795 1.00 0.00 N ATOM 330 CA LEU A 26 2.994 -0.153 -3.619 1.00 0.00 C ATOM 331 C LEU A 26 2.772 1.286 -3.164 1.00 0.00 C ATOM 332 O LEU A 26 1.695 1.637 -2.681 1.00 0.00 O ATOM 333 CB LEU A 26 3.606 -0.971 -2.480 1.00 0.00 C ATOM 334 CG LEU A 26 2.967 -0.788 -1.103 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.502 -1.196 -1.136 1.00 0.00 C ATOM 336 CD2 LEU A 26 3.722 -1.589 -0.053 1.00 0.00 C ATOM 0 H LEU A 26 4.759 -0.649 -4.638 1.00 0.00 H new ATOM 0 HA LEU A 26 2.029 -0.582 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.550 -2.026 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.663 -0.717 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 26 3.023 0.267 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.064 -1.059 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.968 -0.578 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.423 -2.244 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.253 -1.446 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.698 -2.647 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.757 -1.249 -0.010 1.00 0.00 H new ATOM 348 N LEU A 27 3.797 2.116 -3.323 1.00 0.00 N ATOM 349 CA LEU A 27 3.715 3.519 -2.932 1.00 0.00 C ATOM 350 C LEU A 27 2.651 4.249 -3.745 1.00 0.00 C ATOM 351 O LEU A 27 1.698 4.797 -3.191 1.00 0.00 O ATOM 352 CB LEU A 27 5.071 4.201 -3.115 1.00 0.00 C ATOM 353 CG LEU A 27 6.171 3.781 -2.139 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.511 4.364 -2.561 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.821 4.213 -0.723 1.00 0.00 C ATOM 0 H LEU A 27 4.695 1.841 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 27 3.434 3.561 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.419 4.006 -4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.928 5.278 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 27 6.250 2.694 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.281 4.054 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.767 4.004 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.447 5.452 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.615 3.906 -0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.714 5.297 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.883 3.746 -0.421 1.00 0.00 H new ATOM 367 N VAL A 28 2.820 4.252 -5.064 1.00 0.00 N ATOM 368 CA VAL A 28 1.873 4.912 -5.955 1.00 0.00 C ATOM 369 C VAL A 28 0.436 4.555 -5.592 1.00 0.00 C ATOM 370 O VAL A 28 -0.468 5.383 -5.702 1.00 0.00 O ATOM 371 CB VAL A 28 2.129 4.534 -7.426 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.109 5.203 -8.334 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.546 4.909 -7.833 1.00 0.00 C ATOM 0 H VAL A 28 3.604 3.805 -5.539 1.00 0.00 H new ATOM 0 HA VAL A 28 2.019 5.985 -5.833 1.00 0.00 H new ATOM 0 HB VAL A 28 2.020 3.455 -7.531 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.306 4.924 -9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.106 4.879 -8.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.183 6.285 -8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.710 4.635 -8.875 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.686 5.983 -7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.258 4.378 -7.202 1.00 0.00 H new ATOM 383 N HIS A 29 0.232 3.315 -5.158 1.00 0.00 N ATOM 384 CA HIS A 29 -1.096 2.847 -4.777 1.00 0.00 C ATOM 385 C HIS A 29 -1.558 3.516 -3.486 1.00 0.00 C ATOM 386 O HIS A 29 -2.680 4.015 -3.403 1.00 0.00 O ATOM 387 CB HIS A 29 -1.094 1.328 -4.605 1.00 0.00 C ATOM 388 CG HIS A 29 -2.165 0.828 -3.685 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.487 0.715 -4.061 1.00 0.00 N ATOM 390 CD2 HIS A 29 -2.104 0.409 -2.399 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.193 0.249 -3.045 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.377 0.055 -2.025 1.00 0.00 N ATOM 0 H HIS A 29 0.969 2.617 -5.061 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.791 3.114 -5.573 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.218 0.860 -5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.123 1.015 -4.222 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.219 0.362 -1.782 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.256 0.059 -3.049 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.648 -0.300 -1.108 1.00 0.00 H new ATOM 400 N GLN A 30 -0.686 3.522 -2.483 1.00 0.00 N ATOM 401 CA GLN A 30 -1.007 4.129 -1.196 1.00 0.00 C ATOM 402 C GLN A 30 -1.797 5.419 -1.385 1.00 0.00 C ATOM 403 O GLN A 30 -2.706 5.719 -0.611 1.00 0.00 O ATOM 404 CB GLN A 30 0.274 4.412 -0.409 1.00 0.00 C ATOM 405 CG GLN A 30 0.991 3.155 0.058 1.00 0.00 C ATOM 406 CD GLN A 30 0.529 2.695 1.427 1.00 0.00 C ATOM 407 OE1 GLN A 30 0.066 3.495 2.241 1.00 0.00 O ATOM 408 NE2 GLN A 30 0.653 1.399 1.688 1.00 0.00 N ATOM 0 H GLN A 30 0.247 3.114 -2.536 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.623 3.427 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.951 4.997 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.030 5.025 0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.825 2.356 -0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.064 3.342 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.042 0.772 0.984 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.359 1.031 2.593 1.00 0.00 H new ATOM 417 N GLN A 31 -1.444 6.178 -2.417 1.00 0.00 N ATOM 418 CA GLN A 31 -2.121 7.437 -2.706 1.00 0.00 C ATOM 419 C GLN A 31 -3.626 7.307 -2.494 1.00 0.00 C ATOM 420 O GLN A 31 -4.246 8.143 -1.836 1.00 0.00 O ATOM 421 CB GLN A 31 -1.832 7.878 -4.142 1.00 0.00 C ATOM 422 CG GLN A 31 -0.381 8.264 -4.380 1.00 0.00 C ATOM 423 CD GLN A 31 -0.193 9.074 -5.647 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.722 10.178 -5.776 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.564 8.528 -6.592 1.00 0.00 N ATOM 0 H GLN A 31 -0.694 5.944 -3.067 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.740 8.192 -2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.100 7.070 -4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.470 8.727 -4.388 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.018 8.839 -3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.227 7.361 -4.437 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.983 7.610 -6.443 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.726 9.027 -7.467 1.00 0.00 H new ATOM 434 N THR A 32 -4.209 6.254 -3.057 1.00 0.00 N ATOM 435 CA THR A 32 -5.641 6.015 -2.931 1.00 0.00 C ATOM 436 C THR A 32 -6.116 6.260 -1.504 1.00 0.00 C ATOM 437 O THR A 32 -7.188 6.826 -1.284 1.00 0.00 O ATOM 438 CB THR A 32 -6.009 4.577 -3.343 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.433 4.435 -3.407 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.438 3.569 -2.357 1.00 0.00 C ATOM 0 H THR A 32 -3.711 5.553 -3.605 1.00 0.00 H new ATOM 0 HA THR A 32 -6.138 6.716 -3.602 1.00 0.00 H new ATOM 0 HB THR A 32 -5.580 4.383 -4.326 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.659 3.519 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.711 2.561 -2.668 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.352 3.660 -2.332 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.842 3.763 -1.363 1.00 0.00 H new ATOM 448 N HIS A 33 -5.312 5.832 -0.536 1.00 0.00 N ATOM 449 CA HIS A 33 -5.651 6.007 0.872 1.00 0.00 C ATOM 450 C HIS A 33 -5.523 7.471 1.284 1.00 0.00 C ATOM 451 O HIS A 33 -6.312 7.972 2.084 1.00 0.00 O ATOM 452 CB HIS A 33 -4.748 5.138 1.748 1.00 0.00 C ATOM 453 CG HIS A 33 -5.032 3.672 1.631 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.258 3.117 1.932 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.241 2.645 1.242 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.208 1.811 1.735 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.994 1.500 1.316 1.00 0.00 N ATOM 0 H HIS A 33 -4.422 5.362 -0.700 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.687 5.698 1.012 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.708 5.321 1.478 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.865 5.441 2.789 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.209 2.714 0.931 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.021 1.117 1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.669 0.561 1.085 1.00 0.00 H new