USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 -160:sc= 2.15 USER MOD Set 1.2: A 15 CYS SG : rot 146:sc= 1.52 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.622 K(o=4.6,f=-1.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.328 K(o=4.6,f=-0.93) USER MOD Set 2.1: A 19 SER OG : rot 100:sc= 0.405 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.418 K(o=0.82,f=-0.36) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0577) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 16 SER OG : rot -43:sc= 0.0157 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 K(o=0,f=-0.64) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.546 4.325 1.967 1.00 0.00 N ATOM 105 CA TYR A 10 -4.090 4.266 1.831 1.00 0.00 C ATOM 106 C TYR A 10 -3.712 3.513 0.547 1.00 0.00 C ATOM 107 O TYR A 10 -4.075 2.345 0.403 1.00 0.00 O ATOM 108 CB TYR A 10 -3.477 3.600 3.076 1.00 0.00 C ATOM 109 CG TYR A 10 -3.886 4.222 4.396 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.300 5.429 4.825 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.877 3.605 5.184 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.712 6.024 6.033 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.280 4.186 6.399 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.701 5.401 6.827 1.00 0.00 C ATOM 115 OH TYR A 10 -5.105 5.963 7.999 1.00 0.00 O ATOM 0 HA TYR A 10 -3.689 5.277 1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.759 2.547 3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.391 3.638 2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.534 5.899 4.227 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.329 2.682 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.272 6.957 6.353 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.032 3.703 7.005 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.792 5.399 8.412 1.00 0.00 H new ATOM 125 N LYS A 11 -2.993 4.155 -0.385 1.00 0.00 N ATOM 126 CA LYS A 11 -2.662 3.600 -1.712 1.00 0.00 C ATOM 127 C LYS A 11 -1.188 3.782 -2.083 1.00 0.00 C ATOM 128 O LYS A 11 -0.574 4.789 -1.723 1.00 0.00 O ATOM 129 CB LYS A 11 -3.560 4.225 -2.792 1.00 0.00 C ATOM 130 CG LYS A 11 -5.055 4.137 -2.453 1.00 0.00 C ATOM 131 CD LYS A 11 -5.927 4.534 -3.647 1.00 0.00 C ATOM 132 CE LYS A 11 -7.408 4.634 -3.259 1.00 0.00 C ATOM 133 NZ LYS A 11 -7.687 5.808 -2.389 1.00 0.00 N ATOM 0 H LYS A 11 -2.617 5.092 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.846 2.527 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.284 5.271 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.378 3.724 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.300 3.121 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.276 4.788 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.589 5.492 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.808 3.800 -4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.014 4.702 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.708 3.722 -2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.715 5.922 -2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.253 5.660 -1.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.289 6.665 -2.824 1.00 0.00 H new ATOM 147 N CYS A 12 -0.637 2.828 -2.837 1.00 0.00 N ATOM 148 CA CYS A 12 0.730 2.877 -3.346 1.00 0.00 C ATOM 149 C CYS A 12 0.885 3.958 -4.447 1.00 0.00 C ATOM 150 O CYS A 12 0.018 4.069 -5.323 1.00 0.00 O ATOM 151 CB CYS A 12 1.111 1.473 -3.827 1.00 0.00 C ATOM 152 SG CYS A 12 2.821 1.461 -4.442 1.00 0.00 S ATOM 0 H CYS A 12 -1.140 1.985 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 12 1.419 3.173 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.006 0.760 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.431 1.154 -4.617 1.00 0.00 H new ATOM 0 HG CYS A 12 3.000 0.425 -5.206 1.00 0.00 H new ATOM 157 N PRO A 13 1.977 4.749 -4.442 1.00 0.00 N ATOM 158 CA PRO A 13 2.293 5.707 -5.500 1.00 0.00 C ATOM 159 C PRO A 13 2.814 5.040 -6.789 1.00 0.00 C ATOM 160 O PRO A 13 2.923 5.720 -7.813 1.00 0.00 O ATOM 161 CB PRO A 13 3.333 6.646 -4.877 1.00 0.00 C ATOM 162 CG PRO A 13 4.071 5.752 -3.883 1.00 0.00 C ATOM 163 CD PRO A 13 2.973 4.816 -3.385 1.00 0.00 C ATOM 0 HA PRO A 13 1.400 6.238 -5.828 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.009 7.052 -5.630 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.862 7.494 -4.381 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.884 5.204 -4.359 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.510 6.329 -3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.376 3.827 -3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.533 5.191 -2.461 1.00 0.00 H new ATOM 171 N GLN A 14 3.140 3.738 -6.764 1.00 0.00 N ATOM 172 CA GLN A 14 3.687 2.993 -7.912 1.00 0.00 C ATOM 173 C GLN A 14 2.788 1.840 -8.403 1.00 0.00 C ATOM 174 O GLN A 14 2.835 1.512 -9.594 1.00 0.00 O ATOM 175 CB GLN A 14 5.099 2.474 -7.580 1.00 0.00 C ATOM 176 CG GLN A 14 6.104 3.605 -7.289 1.00 0.00 C ATOM 177 CD GLN A 14 7.550 3.123 -7.129 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.928 2.005 -7.459 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.433 3.964 -6.633 1.00 0.00 N ATOM 0 H GLN A 14 3.029 3.161 -5.930 1.00 0.00 H new ATOM 0 HA GLN A 14 3.733 3.701 -8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.043 1.814 -6.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.465 1.876 -8.414 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.061 4.333 -8.099 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.801 4.122 -6.379 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.143 4.900 -6.351 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.407 3.679 -6.531 1.00 0.00 H new ATOM 188 N CYS A 15 1.963 1.249 -7.529 1.00 0.00 N ATOM 189 CA CYS A 15 1.100 0.095 -7.839 1.00 0.00 C ATOM 190 C CYS A 15 -0.406 0.441 -7.803 1.00 0.00 C ATOM 191 O CYS A 15 -0.818 1.526 -7.387 1.00 0.00 O ATOM 192 CB CYS A 15 1.379 -1.063 -6.854 1.00 0.00 C ATOM 193 SG CYS A 15 3.149 -1.379 -6.561 1.00 0.00 S ATOM 0 H CYS A 15 1.873 1.565 -6.563 1.00 0.00 H new ATOM 0 HA CYS A 15 1.344 -0.206 -8.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.898 -0.840 -5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.917 -1.972 -7.239 1.00 0.00 H new ATOM 0 HG CYS A 15 3.323 -1.765 -5.332 1.00 0.00 H new ATOM 198 N SER A 16 -1.235 -0.546 -8.158 1.00 0.00 N ATOM 199 CA SER A 16 -2.695 -0.533 -7.942 1.00 0.00 C ATOM 200 C SER A 16 -3.068 -0.964 -6.499 1.00 0.00 C ATOM 201 O SER A 16 -4.242 -1.117 -6.155 1.00 0.00 O ATOM 202 CB SER A 16 -3.369 -1.411 -9.007 1.00 0.00 C ATOM 203 OG SER A 16 -4.737 -1.071 -9.175 1.00 0.00 O ATOM 0 H SER A 16 -0.907 -1.398 -8.614 1.00 0.00 H new ATOM 0 HA SER A 16 -3.063 0.487 -8.049 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.846 -1.298 -9.957 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.287 -2.459 -8.720 1.00 0.00 H new ATOM 0 HG SER A 16 -5.149 -0.929 -8.297 1.00 0.00 H new ATOM 209 N TYR A 17 -2.061 -1.178 -5.636 1.00 0.00 N ATOM 210 CA TYR A 17 -2.201 -1.599 -4.240 1.00 0.00 C ATOM 211 C TYR A 17 -2.918 -0.546 -3.382 1.00 0.00 C ATOM 212 O TYR A 17 -2.578 0.641 -3.422 1.00 0.00 O ATOM 213 CB TYR A 17 -0.809 -1.901 -3.660 1.00 0.00 C ATOM 214 CG TYR A 17 -0.792 -2.252 -2.182 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.716 -1.234 -1.206 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.861 -3.601 -1.783 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.712 -1.563 0.161 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.847 -3.935 -0.414 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.772 -2.914 0.560 1.00 0.00 C ATOM 220 OH TYR A 17 -0.762 -3.230 1.882 1.00 0.00 O ATOM 0 H TYR A 17 -1.086 -1.056 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.818 -2.497 -4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.370 -2.727 -4.219 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.169 -1.033 -3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.661 -0.199 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.925 -4.381 -2.528 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.663 -0.781 0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.894 -4.970 -0.110 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.810 -4.203 1.986 1.00 0.00 H new ATOM 230 N ALA A 18 -3.858 -1.005 -2.553 1.00 0.00 N ATOM 231 CA ALA A 18 -4.502 -0.216 -1.509 1.00 0.00 C ATOM 232 C ALA A 18 -4.748 -1.047 -0.236 1.00 0.00 C ATOM 233 O ALA A 18 -4.941 -2.265 -0.304 1.00 0.00 O ATOM 234 CB ALA A 18 -5.798 0.384 -2.066 1.00 0.00 C ATOM 0 H ALA A 18 -4.200 -1.965 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.838 0.596 -1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.287 0.976 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.566 1.022 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.464 -0.419 -2.383 1.00 0.00 H new ATOM 240 N SER A 19 -4.787 -0.385 0.924 1.00 0.00 N ATOM 241 CA SER A 19 -5.122 -0.981 2.227 1.00 0.00 C ATOM 242 C SER A 19 -5.965 -0.050 3.113 1.00 0.00 C ATOM 243 O SER A 19 -6.038 1.160 2.889 1.00 0.00 O ATOM 244 CB SER A 19 -3.845 -1.413 2.960 1.00 0.00 C ATOM 245 OG SER A 19 -4.173 -2.344 3.984 1.00 0.00 O ATOM 0 H SER A 19 -4.580 0.612 0.987 1.00 0.00 H new ATOM 0 HA SER A 19 -5.737 -1.858 2.024 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.145 -1.863 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.349 -0.543 3.391 1.00 0.00 H new ATOM 0 HG SER A 19 -3.989 -3.254 3.670 1.00 0.00 H new ATOM 251 N ALA A 20 -6.592 -0.620 4.144 1.00 0.00 N ATOM 252 CA ALA A 20 -7.348 0.097 5.176 1.00 0.00 C ATOM 253 C ALA A 20 -6.481 0.562 6.369 1.00 0.00 C ATOM 254 O ALA A 20 -6.993 1.205 7.287 1.00 0.00 O ATOM 255 CB ALA A 20 -8.512 -0.803 5.614 1.00 0.00 C ATOM 0 H ALA A 20 -6.588 -1.630 4.290 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.729 1.026 4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.095 -0.296 6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.150 -1.015 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.119 -1.738 6.014 1.00 0.00 H new ATOM 261 N ILE A 21 -5.178 0.240 6.367 1.00 0.00 N ATOM 262 CA ILE A 21 -4.221 0.530 7.451 1.00 0.00 C ATOM 263 C ILE A 21 -2.943 1.160 6.867 1.00 0.00 C ATOM 264 O ILE A 21 -2.371 0.641 5.906 1.00 0.00 O ATOM 265 CB ILE A 21 -3.923 -0.769 8.245 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.210 -1.360 8.873 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.856 -0.535 9.329 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.013 -2.686 9.620 1.00 0.00 C ATOM 0 H ILE A 21 -4.744 -0.247 5.583 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.651 1.251 8.146 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.530 -1.494 7.532 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.629 -0.629 9.564 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.946 -1.510 8.084 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.672 -1.466 9.866 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.931 -0.197 8.862 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.208 0.223 10.028 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.968 -3.021 10.024 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.627 -3.438 8.931 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.304 -2.542 10.435 1.00 0.00 H new ATOM 280 N LYS A 22 -2.451 2.245 7.482 1.00 0.00 N ATOM 281 CA LYS A 22 -1.241 2.970 7.040 1.00 0.00 C ATOM 282 C LYS A 22 0.038 2.130 7.156 1.00 0.00 C ATOM 283 O LYS A 22 0.889 2.172 6.270 1.00 0.00 O ATOM 284 CB LYS A 22 -1.126 4.279 7.844 1.00 0.00 C ATOM 285 CG LYS A 22 -0.103 5.250 7.233 1.00 0.00 C ATOM 286 CD LYS A 22 -0.067 6.571 8.011 1.00 0.00 C ATOM 287 CE LYS A 22 0.954 7.528 7.382 1.00 0.00 C ATOM 288 NZ LYS A 22 1.020 8.819 8.116 1.00 0.00 N ATOM 0 H LYS A 22 -2.884 2.652 8.311 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.347 3.193 5.978 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.102 4.763 7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.838 4.049 8.870 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.887 4.793 7.239 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.358 5.444 6.191 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.056 7.030 8.009 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.194 6.381 9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.938 7.060 7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.686 7.714 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.720 9.441 7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.087 9.277 8.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.300 8.644 9.102 1.00 0.00 H new ATOM 302 N ALA A 23 0.153 1.320 8.208 1.00 0.00 N ATOM 303 CA ALA A 23 1.282 0.413 8.430 1.00 0.00 C ATOM 304 C ALA A 23 1.419 -0.667 7.338 1.00 0.00 C ATOM 305 O ALA A 23 2.536 -1.008 6.948 1.00 0.00 O ATOM 306 CB ALA A 23 1.116 -0.228 9.812 1.00 0.00 C ATOM 0 H ALA A 23 -0.550 1.274 8.946 1.00 0.00 H new ATOM 0 HA ALA A 23 2.202 0.995 8.381 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.947 -0.909 10.000 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.105 0.550 10.575 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.178 -0.782 9.846 1.00 0.00 H new ATOM 312 N ASN A 24 0.302 -1.160 6.789 1.00 0.00 N ATOM 313 CA ASN A 24 0.313 -2.112 5.674 1.00 0.00 C ATOM 314 C ASN A 24 0.926 -1.474 4.414 1.00 0.00 C ATOM 315 O ASN A 24 1.801 -2.067 3.779 1.00 0.00 O ATOM 316 CB ASN A 24 -1.121 -2.604 5.407 1.00 0.00 C ATOM 317 CG ASN A 24 -1.710 -3.510 6.474 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.063 -3.954 7.412 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.977 -3.825 6.341 1.00 0.00 N ATOM 0 H ASN A 24 -0.635 -0.909 7.106 1.00 0.00 H new ATOM 0 HA ASN A 24 0.935 -2.967 5.940 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.770 -1.735 5.294 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.133 -3.136 4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.423 -4.441 7.021 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.515 -3.454 5.558 1.00 0.00 H new ATOM 326 N LEU A 25 0.549 -0.224 4.109 1.00 0.00 N ATOM 327 CA LEU A 25 1.161 0.554 3.032 1.00 0.00 C ATOM 328 C LEU A 25 2.641 0.859 3.316 1.00 0.00 C ATOM 329 O LEU A 25 3.457 0.767 2.406 1.00 0.00 O ATOM 330 CB LEU A 25 0.345 1.837 2.793 1.00 0.00 C ATOM 331 CG LEU A 25 0.948 2.741 1.701 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.022 2.034 0.348 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.107 4.002 1.536 1.00 0.00 C ATOM 0 H LEU A 25 -0.190 0.273 4.605 1.00 0.00 H new ATOM 0 HA LEU A 25 1.144 -0.042 2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.673 1.566 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.279 2.398 3.725 1.00 0.00 H new ATOM 0 HG LEU A 25 1.959 2.992 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.453 2.708 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.646 1.145 0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.019 1.744 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.544 4.632 0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.908 3.727 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.083 4.549 2.478 1.00 0.00 H new ATOM 345 N ASN A 26 3.019 1.166 4.561 1.00 0.00 N ATOM 346 CA ASN A 26 4.418 1.398 4.931 1.00 0.00 C ATOM 347 C ASN A 26 5.290 0.158 4.642 1.00 0.00 C ATOM 348 O ASN A 26 6.317 0.270 3.978 1.00 0.00 O ATOM 349 CB ASN A 26 4.478 1.844 6.403 1.00 0.00 C ATOM 350 CG ASN A 26 5.855 2.315 6.853 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.744 2.615 6.069 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.073 2.415 8.144 1.00 0.00 N ATOM 0 H ASN A 26 2.365 1.260 5.338 1.00 0.00 H new ATOM 0 HA ASN A 26 4.835 2.197 4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.761 2.651 6.557 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.164 1.014 7.036 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.978 2.741 8.485 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.338 2.167 8.806 1.00 0.00 H new ATOM 359 N VAL A 27 4.848 -1.045 5.030 1.00 0.00 N ATOM 360 CA VAL A 27 5.542 -2.308 4.698 1.00 0.00 C ATOM 361 C VAL A 27 5.568 -2.567 3.188 1.00 0.00 C ATOM 362 O VAL A 27 6.585 -3.023 2.666 1.00 0.00 O ATOM 363 CB VAL A 27 4.897 -3.493 5.441 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.476 -4.856 5.037 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.104 -3.352 6.952 1.00 0.00 C ATOM 0 H VAL A 27 4.001 -1.176 5.583 1.00 0.00 H new ATOM 0 HA VAL A 27 6.576 -2.208 5.029 1.00 0.00 H new ATOM 0 HB VAL A 27 3.842 -3.463 5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.976 -5.645 5.599 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.320 -5.016 3.970 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.544 -4.877 5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.642 -4.197 7.463 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.171 -3.333 7.173 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.646 -2.425 7.297 1.00 0.00 H new ATOM 375 N HIS A 28 4.500 -2.229 2.459 1.00 0.00 N ATOM 376 CA HIS A 28 4.491 -2.330 0.998 1.00 0.00 C ATOM 377 C HIS A 28 5.514 -1.373 0.349 1.00 0.00 C ATOM 378 O HIS A 28 6.235 -1.755 -0.573 1.00 0.00 O ATOM 379 CB HIS A 28 3.065 -2.084 0.480 1.00 0.00 C ATOM 380 CG HIS A 28 2.965 -2.149 -1.022 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.723 -3.269 -1.781 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.162 -1.110 -1.888 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.780 -2.923 -3.077 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.076 -1.607 -3.205 1.00 0.00 N ATOM 0 H HIS A 28 3.628 -1.882 2.859 1.00 0.00 H new ATOM 0 HA HIS A 28 4.798 -3.336 0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.393 -2.824 0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.725 -1.106 0.819 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.532 -4.204 -1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.351 -0.083 -1.611 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.613 -3.599 -3.902 1.00 0.00 H new ATOM 392 N LEU A 29 5.636 -0.142 0.855 1.00 0.00 N ATOM 393 CA LEU A 29 6.622 0.846 0.396 1.00 0.00 C ATOM 394 C LEU A 29 8.049 0.496 0.774 1.00 0.00 C ATOM 395 O LEU A 29 8.956 0.856 0.027 1.00 0.00 O ATOM 396 CB LEU A 29 6.345 2.216 0.999 1.00 0.00 C ATOM 397 CG LEU A 29 5.088 2.872 0.445 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.709 3.938 1.465 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.294 3.532 -0.919 1.00 0.00 C ATOM 0 H LEU A 29 5.042 0.204 1.609 1.00 0.00 H new ATOM 0 HA LEU A 29 6.523 0.850 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.249 2.117 2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.199 2.867 0.813 1.00 0.00 H new ATOM 0 HG LEU A 29 4.319 2.115 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.809 4.455 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.522 3.468 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.524 4.655 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.357 3.979 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.057 4.307 -0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.615 2.782 -1.641 1.00 0.00 H new ATOM 411 N ARG A 30 8.273 -0.229 1.876 1.00 0.00 N ATOM 412 CA ARG A 30 9.626 -0.673 2.238 1.00 0.00 C ATOM 413 C ARG A 30 10.256 -1.517 1.116 1.00 0.00 C ATOM 414 O ARG A 30 11.473 -1.516 0.957 1.00 0.00 O ATOM 415 CB ARG A 30 9.631 -1.452 3.566 1.00 0.00 C ATOM 416 CG ARG A 30 9.535 -0.541 4.800 1.00 0.00 C ATOM 417 CD ARG A 30 9.438 -1.344 6.104 1.00 0.00 C ATOM 418 NE ARG A 30 10.703 -2.036 6.439 1.00 0.00 N ATOM 419 CZ ARG A 30 10.874 -2.978 7.350 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.894 -3.412 8.093 1.00 0.00 N ATOM 421 NH2 ARG A 30 12.046 -3.511 7.541 1.00 0.00 N ATOM 0 H ARG A 30 7.544 -0.519 2.527 1.00 0.00 H new ATOM 0 HA ARG A 30 10.232 0.223 2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.796 -2.152 3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.544 -2.044 3.629 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.409 0.109 4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.662 0.105 4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.167 -0.674 6.920 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.638 -2.079 6.016 1.00 0.00 H new ATOM 0 HE ARG A 30 11.530 -1.756 5.911 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.958 -3.023 7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.064 -4.141 8.786 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.843 -3.202 6.985 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.167 -4.237 8.247 1.00 0.00 H new ATOM 435 N LYS A 31 9.432 -2.176 0.288 1.00 0.00 N ATOM 436 CA LYS A 31 9.859 -2.922 -0.909 1.00 0.00 C ATOM 437 C LYS A 31 10.224 -1.997 -2.081 1.00 0.00 C ATOM 438 O LYS A 31 11.074 -2.359 -2.893 1.00 0.00 O ATOM 439 CB LYS A 31 8.769 -3.931 -1.322 1.00 0.00 C ATOM 440 CG LYS A 31 8.403 -4.913 -0.196 1.00 0.00 C ATOM 441 CD LYS A 31 7.286 -5.870 -0.638 1.00 0.00 C ATOM 442 CE LYS A 31 6.836 -6.804 0.496 1.00 0.00 C ATOM 443 NZ LYS A 31 7.870 -7.814 0.848 1.00 0.00 N ATOM 0 H LYS A 31 8.423 -2.207 0.435 1.00 0.00 H new ATOM 0 HA LYS A 31 10.768 -3.465 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.875 -3.387 -1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.112 -4.494 -2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.284 -5.486 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.082 -4.357 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.432 -5.291 -0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.634 -6.467 -1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.598 -6.210 1.378 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.920 -7.315 0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.517 -8.418 1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.080 -8.401 0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.737 -7.330 1.158 1.00 0.00 H new ATOM 457 N HIS A 32 9.635 -0.798 -2.152 1.00 0.00 N ATOM 458 CA HIS A 32 9.998 0.239 -3.127 1.00 0.00 C ATOM 459 C HIS A 32 11.230 1.071 -2.712 1.00 0.00 C ATOM 460 O HIS A 32 12.026 1.453 -3.574 1.00 0.00 O ATOM 461 CB HIS A 32 8.777 1.141 -3.360 1.00 0.00 C ATOM 462 CG HIS A 32 7.631 0.436 -4.040 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.695 -0.243 -5.235 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.335 0.370 -3.609 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.476 -0.715 -5.522 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.591 -0.363 -4.557 1.00 0.00 N ATOM 0 H HIS A 32 8.882 -0.516 -1.525 1.00 0.00 H new ATOM 0 HA HIS A 32 10.287 -0.259 -4.052 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.436 1.532 -2.402 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.077 1.997 -3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.948 0.804 -2.699 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.231 -1.295 -6.400 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.595 -0.582 -4.524 1.00 0.00 H new