USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -159:sc= 2.11 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.43 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.698 K(o=4.6,f=-1.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.355 K(o=4.6,f=-1.2) USER MOD Set 2.1: A 19 SER OG : rot 60:sc= 0.321 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.327 K(o=0.65,f=-0.23) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.987 K(o=0.99,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.329 4.190 1.914 1.00 0.00 N ATOM 105 CA TYR A 10 -3.873 4.101 1.876 1.00 0.00 C ATOM 106 C TYR A 10 -3.419 3.351 0.618 1.00 0.00 C ATOM 107 O TYR A 10 -3.344 2.120 0.607 1.00 0.00 O ATOM 108 CB TYR A 10 -3.350 3.471 3.172 1.00 0.00 C ATOM 109 CG TYR A 10 -3.791 4.189 4.429 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.168 5.393 4.809 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.861 3.681 5.189 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.620 6.091 5.946 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.307 4.367 6.332 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.687 5.578 6.715 1.00 0.00 C ATOM 115 OH TYR A 10 -5.115 6.257 7.814 1.00 0.00 O ATOM 0 HA TYR A 10 -3.443 5.101 1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.686 2.435 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.261 3.452 3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.344 5.781 4.229 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.341 2.760 4.893 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.149 7.021 6.230 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.123 3.969 6.917 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.857 5.771 8.231 1.00 0.00 H new ATOM 125 N LYS A 11 -3.136 4.103 -0.449 1.00 0.00 N ATOM 126 CA LYS A 11 -2.769 3.591 -1.781 1.00 0.00 C ATOM 127 C LYS A 11 -1.278 3.764 -2.090 1.00 0.00 C ATOM 128 O LYS A 11 -0.670 4.763 -1.698 1.00 0.00 O ATOM 129 CB LYS A 11 -3.625 4.246 -2.878 1.00 0.00 C ATOM 130 CG LYS A 11 -5.143 4.171 -2.637 1.00 0.00 C ATOM 131 CD LYS A 11 -5.909 4.465 -3.938 1.00 0.00 C ATOM 132 CE LYS A 11 -7.416 4.681 -3.741 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.116 3.460 -3.271 1.00 0.00 N ATOM 0 H LYS A 11 -3.156 5.122 -0.412 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.971 2.520 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.336 5.293 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.398 3.769 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.410 3.181 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.431 4.888 -1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.483 5.353 -4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.759 3.637 -4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.572 5.484 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.858 5.008 -4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.129 3.664 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.993 2.699 -3.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.717 3.160 -2.359 1.00 0.00 H new ATOM 147 N CYS A 12 -0.709 2.820 -2.839 1.00 0.00 N ATOM 148 CA CYS A 12 0.663 2.878 -3.338 1.00 0.00 C ATOM 149 C CYS A 12 0.820 3.966 -4.433 1.00 0.00 C ATOM 150 O CYS A 12 -0.050 4.087 -5.305 1.00 0.00 O ATOM 151 CB CYS A 12 1.050 1.479 -3.827 1.00 0.00 C ATOM 152 SG CYS A 12 2.761 1.459 -4.438 1.00 0.00 S ATOM 0 H CYS A 12 -1.202 1.973 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 12 1.346 3.172 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.941 0.762 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.372 1.166 -4.621 1.00 0.00 H new ATOM 0 HG CYS A 12 2.928 0.439 -5.227 1.00 0.00 H new ATOM 157 N PRO A 13 1.915 4.751 -4.427 1.00 0.00 N ATOM 158 CA PRO A 13 2.236 5.710 -5.482 1.00 0.00 C ATOM 159 C PRO A 13 2.773 5.046 -6.766 1.00 0.00 C ATOM 160 O PRO A 13 2.884 5.725 -7.791 1.00 0.00 O ATOM 161 CB PRO A 13 3.265 6.654 -4.849 1.00 0.00 C ATOM 162 CG PRO A 13 4.003 5.761 -3.854 1.00 0.00 C ATOM 163 CD PRO A 13 2.908 4.814 -3.367 1.00 0.00 C ATOM 0 HA PRO A 13 1.343 6.236 -5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.942 7.068 -5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.784 7.497 -4.352 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.823 5.221 -4.327 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.432 6.338 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.315 3.825 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.464 5.178 -2.441 1.00 0.00 H new ATOM 171 N GLN A 14 3.107 3.746 -6.737 1.00 0.00 N ATOM 172 CA GLN A 14 3.671 3.002 -7.878 1.00 0.00 C ATOM 173 C GLN A 14 2.774 1.853 -8.387 1.00 0.00 C ATOM 174 O GLN A 14 2.848 1.521 -9.575 1.00 0.00 O ATOM 175 CB GLN A 14 5.075 2.478 -7.524 1.00 0.00 C ATOM 176 CG GLN A 14 6.080 3.605 -7.218 1.00 0.00 C ATOM 177 CD GLN A 14 7.521 3.120 -7.038 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.903 2.005 -7.370 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.398 3.957 -6.521 1.00 0.00 N ATOM 0 H GLN A 14 2.991 3.170 -5.903 1.00 0.00 H new ATOM 0 HA GLN A 14 3.734 3.712 -8.703 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.003 1.819 -6.659 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.452 1.878 -8.352 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.051 4.334 -8.028 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.765 4.123 -6.312 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.105 4.892 -6.237 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.370 3.670 -6.405 1.00 0.00 H new ATOM 188 N CYS A 15 1.921 1.275 -7.532 1.00 0.00 N ATOM 189 CA CYS A 15 1.047 0.135 -7.854 1.00 0.00 C ATOM 190 C CYS A 15 -0.455 0.492 -7.789 1.00 0.00 C ATOM 191 O CYS A 15 -0.853 1.555 -7.308 1.00 0.00 O ATOM 192 CB CYS A 15 1.320 -1.043 -6.892 1.00 0.00 C ATOM 193 SG CYS A 15 3.084 -1.365 -6.580 1.00 0.00 S ATOM 0 H CYS A 15 1.815 1.595 -6.569 1.00 0.00 H new ATOM 0 HA CYS A 15 1.281 -0.147 -8.880 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.826 -0.842 -5.941 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.866 -1.945 -7.303 1.00 0.00 H new ATOM 0 HG CYS A 15 3.244 -1.751 -5.349 1.00 0.00 H new ATOM 198 N SER A 16 -1.298 -0.467 -8.185 1.00 0.00 N ATOM 199 CA SER A 16 -2.756 -0.446 -7.956 1.00 0.00 C ATOM 200 C SER A 16 -3.132 -0.875 -6.519 1.00 0.00 C ATOM 201 O SER A 16 -4.313 -0.998 -6.190 1.00 0.00 O ATOM 202 CB SER A 16 -3.470 -1.339 -8.982 1.00 0.00 C ATOM 203 OG SER A 16 -3.147 -0.946 -10.310 1.00 0.00 O ATOM 0 H SER A 16 -0.985 -1.299 -8.685 1.00 0.00 H new ATOM 0 HA SER A 16 -3.086 0.585 -8.082 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.183 -2.379 -8.827 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.548 -1.280 -8.833 1.00 0.00 H new ATOM 0 HG SER A 16 -3.611 -1.529 -10.946 1.00 0.00 H new ATOM 209 N TYR A 17 -2.132 -1.128 -5.660 1.00 0.00 N ATOM 210 CA TYR A 17 -2.277 -1.571 -4.271 1.00 0.00 C ATOM 211 C TYR A 17 -2.980 -0.526 -3.393 1.00 0.00 C ATOM 212 O TYR A 17 -2.645 0.661 -3.439 1.00 0.00 O ATOM 213 CB TYR A 17 -0.884 -1.893 -3.705 1.00 0.00 C ATOM 214 CG TYR A 17 -0.864 -2.274 -2.236 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.715 -1.281 -1.243 1.00 0.00 C ATOM 216 CD2 TYR A 17 -1.000 -3.625 -1.862 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.701 -1.636 0.117 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.974 -3.986 -0.502 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.817 -2.992 0.489 1.00 0.00 C ATOM 220 OH TYR A 17 -0.772 -3.346 1.798 1.00 0.00 O ATOM 0 H TYR A 17 -1.154 -1.023 -5.932 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.906 -2.461 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.453 -2.710 -4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.240 -1.026 -3.849 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.611 -0.245 -1.530 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.124 -4.385 -2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.602 -0.873 0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.074 -5.023 -0.216 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.868 -4.318 1.877 1.00 0.00 H new ATOM 230 N ALA A 18 -3.908 -0.985 -2.549 1.00 0.00 N ATOM 231 CA ALA A 18 -4.535 -0.192 -1.496 1.00 0.00 C ATOM 232 C ALA A 18 -4.791 -1.020 -0.221 1.00 0.00 C ATOM 233 O ALA A 18 -5.047 -2.225 -0.295 1.00 0.00 O ATOM 234 CB ALA A 18 -5.827 0.426 -2.046 1.00 0.00 C ATOM 0 H ALA A 18 -4.251 -1.945 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.854 0.605 -1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.305 1.021 -1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.591 1.064 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.504 -0.368 -2.363 1.00 0.00 H new ATOM 240 N SER A 19 -4.780 -0.364 0.943 1.00 0.00 N ATOM 241 CA SER A 19 -5.144 -0.945 2.245 1.00 0.00 C ATOM 242 C SER A 19 -5.979 0.018 3.104 1.00 0.00 C ATOM 243 O SER A 19 -5.973 1.234 2.902 1.00 0.00 O ATOM 244 CB SER A 19 -3.889 -1.391 3.009 1.00 0.00 C ATOM 245 OG SER A 19 -4.259 -2.195 4.123 1.00 0.00 O ATOM 0 H SER A 19 -4.509 0.617 1.011 1.00 0.00 H new ATOM 0 HA SER A 19 -5.766 -1.817 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.230 -1.953 2.347 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.331 -0.519 3.349 1.00 0.00 H new ATOM 0 HG SER A 19 -4.745 -2.986 3.809 1.00 0.00 H new ATOM 251 N ALA A 20 -6.692 -0.536 4.089 1.00 0.00 N ATOM 252 CA ALA A 20 -7.378 0.208 5.147 1.00 0.00 C ATOM 253 C ALA A 20 -6.443 0.594 6.318 1.00 0.00 C ATOM 254 O ALA A 20 -6.872 1.297 7.237 1.00 0.00 O ATOM 255 CB ALA A 20 -8.572 -0.633 5.614 1.00 0.00 C ATOM 0 H ALA A 20 -6.811 -1.546 4.174 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.725 1.161 4.747 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.104 -0.103 6.404 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.246 -0.805 4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.216 -1.590 5.995 1.00 0.00 H new ATOM 261 N ILE A 21 -5.178 0.144 6.298 1.00 0.00 N ATOM 262 CA ILE A 21 -4.198 0.319 7.382 1.00 0.00 C ATOM 263 C ILE A 21 -2.931 1.016 6.852 1.00 0.00 C ATOM 264 O ILE A 21 -2.284 0.530 5.920 1.00 0.00 O ATOM 265 CB ILE A 21 -3.884 -1.049 8.044 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.173 -1.754 8.541 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.893 -0.870 9.210 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.948 -3.145 9.148 1.00 0.00 C ATOM 0 H ILE A 21 -4.797 -0.368 5.502 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.621 0.964 8.152 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.428 -1.684 7.284 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.653 -1.120 9.287 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.867 -1.845 7.705 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.684 -1.840 9.662 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.965 -0.437 8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.327 -0.207 9.958 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.903 -3.561 9.468 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.499 -3.800 8.401 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.282 -3.064 10.007 1.00 0.00 H new ATOM 280 N LYS A 22 -2.535 2.126 7.489 1.00 0.00 N ATOM 281 CA LYS A 22 -1.358 2.940 7.119 1.00 0.00 C ATOM 282 C LYS A 22 -0.036 2.175 7.247 1.00 0.00 C ATOM 283 O LYS A 22 0.835 2.279 6.382 1.00 0.00 O ATOM 284 CB LYS A 22 -1.361 4.211 7.991 1.00 0.00 C ATOM 285 CG LYS A 22 -0.362 5.271 7.503 1.00 0.00 C ATOM 286 CD LYS A 22 -0.484 6.555 8.337 1.00 0.00 C ATOM 287 CE LYS A 22 0.501 7.617 7.830 1.00 0.00 C ATOM 288 NZ LYS A 22 0.399 8.875 8.616 1.00 0.00 N ATOM 0 H LYS A 22 -3.034 2.497 8.298 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.433 3.204 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.363 4.639 7.998 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.123 3.941 9.020 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.653 4.881 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.546 5.495 6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.503 6.938 8.280 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.284 6.336 9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.518 7.230 7.891 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.302 7.826 6.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.078 9.571 8.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.565 9.257 8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.613 8.679 9.615 1.00 0.00 H new ATOM 302 N ALA A 23 0.098 1.361 8.295 1.00 0.00 N ATOM 303 CA ALA A 23 1.264 0.504 8.523 1.00 0.00 C ATOM 304 C ALA A 23 1.449 -0.559 7.422 1.00 0.00 C ATOM 305 O ALA A 23 2.578 -0.869 7.041 1.00 0.00 O ATOM 306 CB ALA A 23 1.103 -0.155 9.896 1.00 0.00 C ATOM 0 H ALA A 23 -0.612 1.277 9.022 1.00 0.00 H new ATOM 0 HA ALA A 23 2.163 1.120 8.492 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.959 -0.800 10.092 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.045 0.615 10.665 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.190 -0.750 9.909 1.00 0.00 H new ATOM 312 N ASN A 24 0.351 -1.076 6.860 1.00 0.00 N ATOM 313 CA ASN A 24 0.389 -2.076 5.793 1.00 0.00 C ATOM 314 C ASN A 24 0.917 -1.469 4.478 1.00 0.00 C ATOM 315 O ASN A 24 1.741 -2.081 3.796 1.00 0.00 O ATOM 316 CB ASN A 24 -1.020 -2.677 5.651 1.00 0.00 C ATOM 317 CG ASN A 24 -1.054 -4.029 4.957 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.075 -4.757 4.859 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.217 -4.425 4.501 1.00 0.00 N ATOM 0 H ASN A 24 -0.594 -0.809 7.136 1.00 0.00 H new ATOM 0 HA ASN A 24 1.086 -2.875 6.044 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.461 -2.779 6.643 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.646 -1.980 5.094 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.308 -5.342 4.063 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.031 -3.816 4.584 1.00 0.00 H new ATOM 326 N LEU A 25 0.528 -0.224 4.162 1.00 0.00 N ATOM 327 CA LEU A 25 1.128 0.541 3.066 1.00 0.00 C ATOM 328 C LEU A 25 2.608 0.849 3.340 1.00 0.00 C ATOM 329 O LEU A 25 3.419 0.762 2.424 1.00 0.00 O ATOM 330 CB LEU A 25 0.323 1.832 2.817 1.00 0.00 C ATOM 331 CG LEU A 25 0.940 2.718 1.714 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.995 1.996 0.367 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.146 4.006 1.541 1.00 0.00 C ATOM 0 H LEU A 25 -0.209 0.276 4.659 1.00 0.00 H new ATOM 0 HA LEU A 25 1.091 -0.068 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.698 1.570 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.264 2.402 3.744 1.00 0.00 H new ATOM 0 HG LEU A 25 1.956 2.948 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.436 2.655 -0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.603 1.096 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.014 1.722 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.602 4.612 0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.880 3.766 1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.147 4.563 2.478 1.00 0.00 H new ATOM 345 N ASN A 26 2.991 1.162 4.581 1.00 0.00 N ATOM 346 CA ASN A 26 4.400 1.397 4.920 1.00 0.00 C ATOM 347 C ASN A 26 5.261 0.146 4.671 1.00 0.00 C ATOM 348 O ASN A 26 6.314 0.258 4.051 1.00 0.00 O ATOM 349 CB ASN A 26 4.532 1.940 6.353 1.00 0.00 C ATOM 350 CG ASN A 26 4.370 3.452 6.406 1.00 0.00 C ATOM 351 OD1 ASN A 26 5.335 4.198 6.478 1.00 0.00 O ATOM 352 ND2 ASN A 26 3.161 3.959 6.348 1.00 0.00 N ATOM 0 H ASN A 26 2.348 1.259 5.367 1.00 0.00 H new ATOM 0 HA ASN A 26 4.790 2.165 4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.780 1.472 6.989 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.507 1.665 6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.031 4.971 6.363 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.351 3.342 6.288 1.00 0.00 H new ATOM 359 N VAL A 27 4.802 -1.056 5.040 1.00 0.00 N ATOM 360 CA VAL A 27 5.497 -2.317 4.704 1.00 0.00 C ATOM 361 C VAL A 27 5.525 -2.568 3.192 1.00 0.00 C ATOM 362 O VAL A 27 6.544 -3.020 2.668 1.00 0.00 O ATOM 363 CB VAL A 27 4.847 -3.507 5.438 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.433 -4.864 5.027 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.055 -3.373 6.949 1.00 0.00 C ATOM 0 H VAL A 27 3.945 -1.188 5.577 1.00 0.00 H new ATOM 0 HA VAL A 27 6.530 -2.219 5.039 1.00 0.00 H new ATOM 0 HB VAL A 27 3.792 -3.479 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.932 -5.659 5.580 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.284 -5.016 3.958 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.500 -4.883 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.592 -4.219 7.457 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.122 -3.358 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.599 -2.446 7.298 1.00 0.00 H new ATOM 375 N HIS A 28 4.460 -2.224 2.463 1.00 0.00 N ATOM 376 CA HIS A 28 4.452 -2.318 1.001 1.00 0.00 C ATOM 377 C HIS A 28 5.475 -1.357 0.356 1.00 0.00 C ATOM 378 O HIS A 28 6.191 -1.733 -0.572 1.00 0.00 O ATOM 379 CB HIS A 28 3.024 -2.074 0.487 1.00 0.00 C ATOM 380 CG HIS A 28 2.912 -2.146 -1.014 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.656 -3.268 -1.764 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.093 -1.110 -1.886 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.691 -2.926 -3.061 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.984 -1.611 -3.199 1.00 0.00 N ATOM 0 H HIS A 28 3.589 -1.876 2.864 1.00 0.00 H new ATOM 0 HA HIS A 28 4.762 -3.321 0.709 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.354 -2.811 0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.686 -1.094 0.823 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.471 -4.202 -1.398 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.287 -0.083 -1.615 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.511 -3.605 -3.881 1.00 0.00 H new ATOM 392 N LEU A 29 5.605 -0.132 0.874 1.00 0.00 N ATOM 393 CA LEU A 29 6.600 0.854 0.428 1.00 0.00 C ATOM 394 C LEU A 29 8.025 0.503 0.835 1.00 0.00 C ATOM 395 O LEU A 29 8.952 0.864 0.115 1.00 0.00 O ATOM 396 CB LEU A 29 6.310 2.226 1.017 1.00 0.00 C ATOM 397 CG LEU A 29 5.059 2.889 0.454 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.706 3.994 1.441 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.268 3.507 -0.928 1.00 0.00 C ATOM 0 H LEU A 29 5.011 0.211 1.629 1.00 0.00 H new ATOM 0 HA LEU A 29 6.523 0.853 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.204 2.131 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.166 2.876 0.837 1.00 0.00 H new ATOM 0 HG LEU A 29 4.276 2.140 0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.812 4.516 1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.519 3.559 2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.534 4.699 1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.337 3.961 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.045 4.270 -0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.571 2.731 -1.631 1.00 0.00 H new ATOM 411 N ARG A 30 8.220 -0.221 1.943 1.00 0.00 N ATOM 412 CA ARG A 30 9.554 -0.667 2.365 1.00 0.00 C ATOM 413 C ARG A 30 10.223 -1.575 1.315 1.00 0.00 C ATOM 414 O ARG A 30 11.447 -1.716 1.303 1.00 0.00 O ATOM 415 CB ARG A 30 9.486 -1.359 3.742 1.00 0.00 C ATOM 416 CG ARG A 30 9.421 -0.348 4.899 1.00 0.00 C ATOM 417 CD ARG A 30 9.121 -0.989 6.261 1.00 0.00 C ATOM 418 NE ARG A 30 10.167 -1.946 6.678 1.00 0.00 N ATOM 419 CZ ARG A 30 10.151 -2.714 7.753 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.167 -2.690 8.608 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.135 -3.531 7.995 1.00 0.00 N ATOM 0 H ARG A 30 7.467 -0.512 2.567 1.00 0.00 H new ATOM 0 HA ARG A 30 10.180 0.220 2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.610 -2.006 3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.360 -1.998 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.370 0.184 4.959 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.653 0.394 4.679 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.027 -0.207 7.014 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.161 -1.503 6.214 1.00 0.00 H new ATOM 0 HE ARG A 30 10.985 -2.021 6.074 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.376 -2.064 8.458 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.188 -3.297 9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.926 -3.581 7.353 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.115 -4.121 8.827 1.00 0.00 H new ATOM 435 N LYS A 31 9.427 -2.153 0.400 1.00 0.00 N ATOM 436 CA LYS A 31 9.881 -2.877 -0.801 1.00 0.00 C ATOM 437 C LYS A 31 10.251 -1.930 -1.954 1.00 0.00 C ATOM 438 O LYS A 31 11.177 -2.234 -2.707 1.00 0.00 O ATOM 439 CB LYS A 31 8.804 -3.884 -1.249 1.00 0.00 C ATOM 440 CG LYS A 31 8.422 -4.892 -0.151 1.00 0.00 C ATOM 441 CD LYS A 31 7.312 -5.838 -0.633 1.00 0.00 C ATOM 442 CE LYS A 31 6.845 -6.800 0.471 1.00 0.00 C ATOM 443 NZ LYS A 31 7.877 -7.816 0.816 1.00 0.00 N ATOM 0 H LYS A 31 8.410 -2.128 0.479 1.00 0.00 H new ATOM 0 HA LYS A 31 10.790 -3.415 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.912 -3.339 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.165 -4.427 -2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.299 -5.472 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.088 -4.357 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.463 -5.250 -0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.673 -6.414 -1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.591 -6.228 1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.936 -7.306 0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.513 -8.440 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.103 -8.382 -0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.737 -7.337 1.152 1.00 0.00 H new ATOM 457 N HIS A 32 9.583 -0.776 -2.080 1.00 0.00 N ATOM 458 CA HIS A 32 9.904 0.251 -3.083 1.00 0.00 C ATOM 459 C HIS A 32 11.122 1.122 -2.719 1.00 0.00 C ATOM 460 O HIS A 32 11.836 1.571 -3.619 1.00 0.00 O ATOM 461 CB HIS A 32 8.669 1.132 -3.320 1.00 0.00 C ATOM 462 CG HIS A 32 7.534 0.404 -3.994 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.604 -0.259 -5.197 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.241 0.318 -3.560 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.390 -0.743 -5.486 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.503 -0.410 -4.517 1.00 0.00 N ATOM 0 H HIS A 32 8.795 -0.525 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 32 10.182 -0.276 -3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.322 1.524 -2.364 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.955 1.989 -3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.852 0.735 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.151 -1.318 -6.368 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.509 -0.638 -4.486 1.00 0.00 H new