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 -160:sc= 2.09 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.55 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.625 K(o=4.6,f=-1.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.367 K(o=4.6,f=-0.34) USER MOD Set 2.1: A 19 SER OG : rot -83:sc= 0.485 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.513 K(o=1,f=-0.39) 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=-0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00111 USER MOD Single : A 17 TYR OH : rot -51:sc=0.000803 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=-0.61) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.516 4.171 2.047 1.00 0.00 N ATOM 105 CA TYR A 10 -4.063 4.161 1.848 1.00 0.00 C ATOM 106 C TYR A 10 -3.710 3.438 0.542 1.00 0.00 C ATOM 107 O TYR A 10 -4.054 2.268 0.377 1.00 0.00 O ATOM 108 CB TYR A 10 -3.358 3.536 3.066 1.00 0.00 C ATOM 109 CG TYR A 10 -3.731 4.177 4.389 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.110 5.371 4.804 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.748 3.607 5.174 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.525 6.005 5.992 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.152 4.225 6.371 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.546 5.430 6.782 1.00 0.00 C ATOM 115 OH TYR A 10 -4.957 6.035 7.930 1.00 0.00 O ATOM 0 HA TYR A 10 -3.706 5.187 1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.599 2.474 3.107 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.280 3.613 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.316 5.801 4.212 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.222 2.690 4.856 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.062 6.931 6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.927 3.777 6.975 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.667 5.502 8.345 1.00 0.00 H new ATOM 125 N LYS A 11 -3.033 4.121 -0.389 1.00 0.00 N ATOM 126 CA LYS A 11 -2.746 3.646 -1.759 1.00 0.00 C ATOM 127 C LYS A 11 -1.267 3.810 -2.128 1.00 0.00 C ATOM 128 O LYS A 11 -0.652 4.820 -1.778 1.00 0.00 O ATOM 129 CB LYS A 11 -3.649 4.403 -2.747 1.00 0.00 C ATOM 130 CG LYS A 11 -5.078 3.836 -2.735 1.00 0.00 C ATOM 131 CD LYS A 11 -6.123 4.771 -3.351 1.00 0.00 C ATOM 132 CE LYS A 11 -6.455 5.927 -2.397 1.00 0.00 C ATOM 133 NZ LYS A 11 -7.536 6.792 -2.938 1.00 0.00 N ATOM 0 H LYS A 11 -2.655 5.051 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.959 2.578 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.672 5.461 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.234 4.331 -3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.087 2.890 -3.276 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.363 3.617 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.749 5.169 -4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.030 4.210 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.759 5.525 -1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.561 6.526 -2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.733 7.562 -2.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.235 7.195 -3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.397 6.225 -3.078 1.00 0.00 H new ATOM 147 N CYS A 12 -0.712 2.841 -2.860 1.00 0.00 N ATOM 148 CA CYS A 12 0.660 2.887 -3.362 1.00 0.00 C ATOM 149 C CYS A 12 0.813 3.981 -4.450 1.00 0.00 C ATOM 150 O CYS A 12 -0.043 4.086 -5.338 1.00 0.00 O ATOM 151 CB CYS A 12 1.058 1.490 -3.855 1.00 0.00 C ATOM 152 SG CYS A 12 2.785 1.484 -4.432 1.00 0.00 S ATOM 0 H CYS A 12 -1.211 1.991 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 12 1.344 3.166 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.935 0.765 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.397 1.182 -4.665 1.00 0.00 H new ATOM 0 HG CYS A 12 2.981 0.458 -5.205 1.00 0.00 H new ATOM 157 N PRO A 13 1.888 4.794 -4.420 1.00 0.00 N ATOM 158 CA PRO A 13 2.198 5.766 -5.468 1.00 0.00 C ATOM 159 C PRO A 13 2.727 5.111 -6.761 1.00 0.00 C ATOM 160 O PRO A 13 2.829 5.790 -7.785 1.00 0.00 O ATOM 161 CB PRO A 13 3.234 6.703 -4.834 1.00 0.00 C ATOM 162 CG PRO A 13 3.972 5.805 -3.844 1.00 0.00 C ATOM 163 CD PRO A 13 2.876 4.861 -3.355 1.00 0.00 C ATOM 0 HA PRO A 13 1.303 6.297 -5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.911 7.117 -5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.758 7.546 -4.333 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.788 5.263 -4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.406 6.378 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.282 3.873 -3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.428 5.230 -2.432 1.00 0.00 H new ATOM 171 N GLN A 14 3.071 3.815 -6.728 1.00 0.00 N ATOM 172 CA GLN A 14 3.695 3.080 -7.839 1.00 0.00 C ATOM 173 C GLN A 14 2.858 1.888 -8.350 1.00 0.00 C ATOM 174 O GLN A 14 2.993 1.524 -9.523 1.00 0.00 O ATOM 175 CB GLN A 14 5.101 2.627 -7.403 1.00 0.00 C ATOM 176 CG GLN A 14 6.059 3.816 -7.213 1.00 0.00 C ATOM 177 CD GLN A 14 7.412 3.391 -6.650 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.749 3.659 -5.505 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.246 2.723 -7.422 1.00 0.00 N ATOM 0 H GLN A 14 2.919 3.233 -5.905 1.00 0.00 H new ATOM 0 HA GLN A 14 3.759 3.760 -8.688 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.028 2.068 -6.470 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.511 1.948 -8.151 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.208 4.315 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.602 4.543 -6.542 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.981 2.491 -8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.157 2.438 -7.062 1.00 0.00 H new ATOM 188 N CYS A 15 1.982 1.312 -7.516 1.00 0.00 N ATOM 189 CA CYS A 15 1.129 0.159 -7.851 1.00 0.00 C ATOM 190 C CYS A 15 -0.379 0.491 -7.800 1.00 0.00 C ATOM 191 O CYS A 15 -0.800 1.566 -7.369 1.00 0.00 O ATOM 192 CB CYS A 15 1.409 -1.015 -6.886 1.00 0.00 C ATOM 193 SG CYS A 15 3.176 -1.325 -6.582 1.00 0.00 S ATOM 0 H CYS A 15 1.842 1.643 -6.562 1.00 0.00 H new ATOM 0 HA CYS A 15 1.379 -0.117 -8.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.918 -0.813 -5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.957 -1.920 -7.292 1.00 0.00 H new ATOM 0 HG CYS A 15 3.345 -1.703 -5.350 1.00 0.00 H new ATOM 198 N SER A 16 -1.199 -0.496 -8.169 1.00 0.00 N ATOM 199 CA SER A 16 -2.654 -0.517 -7.939 1.00 0.00 C ATOM 200 C SER A 16 -3.015 -0.942 -6.498 1.00 0.00 C ATOM 201 O SER A 16 -4.196 -1.010 -6.142 1.00 0.00 O ATOM 202 CB SER A 16 -3.320 -1.442 -8.966 1.00 0.00 C ATOM 203 OG SER A 16 -2.757 -2.747 -8.902 1.00 0.00 O ATOM 0 H SER A 16 -0.863 -1.330 -8.651 1.00 0.00 H new ATOM 0 HA SER A 16 -3.030 0.498 -8.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.392 -1.493 -8.777 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.192 -1.033 -9.968 1.00 0.00 H new ATOM 0 HG SER A 16 -3.194 -3.325 -9.562 1.00 0.00 H new ATOM 209 N TYR A 17 -2.009 -1.230 -5.659 1.00 0.00 N ATOM 210 CA TYR A 17 -2.143 -1.669 -4.267 1.00 0.00 C ATOM 211 C TYR A 17 -2.852 -0.630 -3.385 1.00 0.00 C ATOM 212 O TYR A 17 -2.537 0.563 -3.436 1.00 0.00 O ATOM 213 CB TYR A 17 -0.749 -1.982 -3.697 1.00 0.00 C ATOM 214 CG TYR A 17 -0.742 -2.346 -2.223 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.640 -1.335 -1.243 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.862 -3.693 -1.831 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.651 -1.669 0.124 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.864 -4.032 -0.465 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.751 -3.022 0.514 1.00 0.00 C ATOM 220 OH TYR A 17 -0.735 -3.361 1.830 1.00 0.00 O ATOM 0 H TYR A 17 -1.034 -1.159 -5.949 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.765 -2.564 -4.261 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.314 -2.805 -4.264 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.105 -1.116 -3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.553 -0.301 -1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.953 -4.467 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.583 -0.893 0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.952 -5.066 -0.166 1.00 0.00 H new ATOM 0 HH TYR A 17 0.036 -2.942 2.266 1.00 0.00 H new ATOM 230 N ALA A 18 -3.760 -1.105 -2.528 1.00 0.00 N ATOM 231 CA ALA A 18 -4.381 -0.309 -1.474 1.00 0.00 C ATOM 232 C ALA A 18 -4.661 -1.128 -0.196 1.00 0.00 C ATOM 233 O ALA A 18 -4.899 -2.337 -0.265 1.00 0.00 O ATOM 234 CB ALA A 18 -5.659 0.324 -2.033 1.00 0.00 C ATOM 0 H ALA A 18 -4.088 -2.071 -2.550 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.685 0.472 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.137 0.923 -1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.409 0.961 -2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.342 -0.461 -2.358 1.00 0.00 H new ATOM 240 N SER A 19 -4.672 -0.465 0.964 1.00 0.00 N ATOM 241 CA SER A 19 -5.061 -1.043 2.262 1.00 0.00 C ATOM 242 C SER A 19 -5.838 -0.061 3.152 1.00 0.00 C ATOM 243 O SER A 19 -5.840 1.151 2.925 1.00 0.00 O ATOM 244 CB SER A 19 -3.821 -1.573 2.993 1.00 0.00 C ATOM 245 OG SER A 19 -4.209 -2.462 4.031 1.00 0.00 O ATOM 0 H SER A 19 -4.404 0.517 1.032 1.00 0.00 H new ATOM 0 HA SER A 19 -5.742 -1.868 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.166 -2.087 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.252 -0.742 3.409 1.00 0.00 H new ATOM 0 HG SER A 19 -4.450 -1.947 4.830 1.00 0.00 H new ATOM 251 N ALA A 20 -6.499 -0.583 4.189 1.00 0.00 N ATOM 252 CA ALA A 20 -7.264 0.185 5.180 1.00 0.00 C ATOM 253 C ALA A 20 -6.412 0.678 6.374 1.00 0.00 C ATOM 254 O ALA A 20 -6.935 1.343 7.270 1.00 0.00 O ATOM 255 CB ALA A 20 -8.457 -0.669 5.628 1.00 0.00 C ATOM 0 H ALA A 20 -6.518 -1.587 4.369 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.618 1.103 4.711 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.042 -0.119 6.366 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.084 -0.899 4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.094 -1.597 6.071 1.00 0.00 H new ATOM 261 N ILE A 21 -5.111 0.354 6.397 1.00 0.00 N ATOM 262 CA ILE A 21 -4.166 0.660 7.486 1.00 0.00 C ATOM 263 C ILE A 21 -2.877 1.271 6.905 1.00 0.00 C ATOM 264 O ILE A 21 -2.300 0.731 5.958 1.00 0.00 O ATOM 265 CB ILE A 21 -3.887 -0.626 8.308 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.183 -1.175 8.957 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.808 -0.392 9.380 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.010 -2.495 9.720 1.00 0.00 C ATOM 0 H ILE A 21 -4.669 -0.149 5.628 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.599 1.398 8.162 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.511 -1.374 7.609 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.576 -0.424 9.642 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.931 -1.317 8.177 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.640 -1.315 9.935 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.879 -0.083 8.900 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.139 0.388 10.065 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.968 -2.801 10.139 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.650 -3.265 9.038 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.289 -2.358 10.526 1.00 0.00 H new ATOM 280 N LYS A 22 -2.377 2.361 7.509 1.00 0.00 N ATOM 281 CA LYS A 22 -1.150 3.063 7.077 1.00 0.00 C ATOM 282 C LYS A 22 0.100 2.179 7.168 1.00 0.00 C ATOM 283 O LYS A 22 0.927 2.181 6.259 1.00 0.00 O ATOM 284 CB LYS A 22 -0.984 4.348 7.912 1.00 0.00 C ATOM 285 CG LYS A 22 0.103 5.280 7.345 1.00 0.00 C ATOM 286 CD LYS A 22 0.387 6.494 8.241 1.00 0.00 C ATOM 287 CE LYS A 22 -0.815 7.442 8.360 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.495 8.624 9.203 1.00 0.00 N ATOM 0 H LYS A 22 -2.818 2.788 8.324 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.259 3.320 6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.934 4.881 7.946 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.731 4.081 8.938 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.024 4.713 7.210 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.204 5.628 6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.670 6.148 9.235 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.239 7.044 7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.118 7.773 7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.661 6.906 8.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.328 9.244 9.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.230 8.308 10.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.297 9.148 8.779 1.00 0.00 H new ATOM 302 N ALA A 23 0.217 1.380 8.230 1.00 0.00 N ATOM 303 CA ALA A 23 1.329 0.447 8.438 1.00 0.00 C ATOM 304 C ALA A 23 1.427 -0.635 7.344 1.00 0.00 C ATOM 305 O ALA A 23 2.532 -1.002 6.942 1.00 0.00 O ATOM 306 CB ALA A 23 1.167 -0.187 9.823 1.00 0.00 C ATOM 0 H ALA A 23 -0.470 1.362 8.984 1.00 0.00 H new ATOM 0 HA ALA A 23 2.263 1.006 8.376 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.984 -0.886 10.001 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.184 0.593 10.584 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.217 -0.719 9.871 1.00 0.00 H new ATOM 312 N ASN A 24 0.294 -1.100 6.805 1.00 0.00 N ATOM 313 CA ASN A 24 0.275 -2.056 5.694 1.00 0.00 C ATOM 314 C ASN A 24 0.868 -1.431 4.419 1.00 0.00 C ATOM 315 O ASN A 24 1.680 -2.060 3.738 1.00 0.00 O ATOM 316 CB ASN A 24 -1.166 -2.548 5.462 1.00 0.00 C ATOM 317 CG ASN A 24 -1.738 -3.432 6.557 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.081 -3.838 7.506 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.002 -3.766 6.442 1.00 0.00 N ATOM 0 H ASN A 24 -0.634 -0.824 7.127 1.00 0.00 H new ATOM 0 HA ASN A 24 0.898 -2.913 5.951 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.814 -1.679 5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.197 -3.098 4.521 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.437 -4.364 7.144 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.549 -3.427 5.651 1.00 0.00 H new ATOM 326 N LEU A 25 0.526 -0.168 4.122 1.00 0.00 N ATOM 327 CA LEU A 25 1.144 0.588 3.033 1.00 0.00 C ATOM 328 C LEU A 25 2.629 0.875 3.303 1.00 0.00 C ATOM 329 O LEU A 25 3.434 0.774 2.383 1.00 0.00 O ATOM 330 CB LEU A 25 0.345 1.881 2.778 1.00 0.00 C ATOM 331 CG LEU A 25 0.950 2.750 1.658 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.981 2.012 0.319 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.151 4.036 1.480 1.00 0.00 C ATOM 0 H LEU A 25 -0.187 0.354 4.632 1.00 0.00 H new ATOM 0 HA LEU A 25 1.113 -0.021 2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.681 1.622 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.302 2.463 3.699 1.00 0.00 H new ATOM 0 HG LEU A 25 1.971 2.981 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.415 2.659 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.585 1.110 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.034 1.740 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.596 4.634 0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.878 3.791 1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.163 4.604 2.410 1.00 0.00 H new ATOM 345 N ASN A 26 3.021 1.177 4.544 1.00 0.00 N ATOM 346 CA ASN A 26 4.426 1.384 4.904 1.00 0.00 C ATOM 347 C ASN A 26 5.270 0.128 4.605 1.00 0.00 C ATOM 348 O ASN A 26 6.287 0.219 3.924 1.00 0.00 O ATOM 349 CB ASN A 26 4.506 1.825 6.377 1.00 0.00 C ATOM 350 CG ASN A 26 5.897 2.262 6.820 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.796 2.523 6.033 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.118 2.373 8.110 1.00 0.00 N ATOM 0 H ASN A 26 2.375 1.285 5.326 1.00 0.00 H new ATOM 0 HA ASN A 26 4.853 2.178 4.291 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.810 2.648 6.537 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.177 1.001 7.010 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.032 2.674 8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.375 2.158 8.775 1.00 0.00 H new ATOM 359 N VAL A 27 4.812 -1.065 5.004 1.00 0.00 N ATOM 360 CA VAL A 27 5.483 -2.339 4.673 1.00 0.00 C ATOM 361 C VAL A 27 5.495 -2.601 3.163 1.00 0.00 C ATOM 362 O VAL A 27 6.506 -3.070 2.638 1.00 0.00 O ATOM 363 CB VAL A 27 4.815 -3.511 5.418 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.352 -4.888 5.004 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.049 -3.381 6.926 1.00 0.00 C ATOM 0 H VAL A 27 3.968 -1.180 5.565 1.00 0.00 H new ATOM 0 HA VAL A 27 6.520 -2.257 5.000 1.00 0.00 H new ATOM 0 HB VAL A 27 3.758 -3.453 5.157 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.836 -5.665 5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.181 -5.040 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.421 -4.939 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.572 -4.215 7.441 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.120 -3.392 7.130 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.622 -2.443 7.281 1.00 0.00 H new ATOM 375 N HIS A 28 4.429 -2.250 2.439 1.00 0.00 N ATOM 376 CA HIS A 28 4.417 -2.349 0.978 1.00 0.00 C ATOM 377 C HIS A 28 5.458 -1.410 0.331 1.00 0.00 C ATOM 378 O HIS A 28 6.185 -1.810 -0.579 1.00 0.00 O ATOM 379 CB HIS A 28 3.000 -2.077 0.452 1.00 0.00 C ATOM 380 CG HIS A 28 2.920 -2.137 -1.053 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.720 -3.260 -1.819 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.128 -1.095 -1.914 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.814 -2.914 -3.113 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.093 -1.594 -3.233 1.00 0.00 N ATOM 0 H HIS A 28 3.562 -1.894 2.842 1.00 0.00 H new ATOM 0 HA HIS A 28 4.703 -3.363 0.697 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.312 -2.807 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.673 -1.094 0.791 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.532 -4.198 -1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.291 -0.065 -1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.685 -3.594 -3.942 1.00 0.00 H new ATOM 392 N LEU A 29 5.583 -0.174 0.823 1.00 0.00 N ATOM 393 CA LEU A 29 6.577 0.802 0.358 1.00 0.00 C ATOM 394 C LEU A 29 7.998 0.424 0.723 1.00 0.00 C ATOM 395 O LEU A 29 8.897 0.754 -0.042 1.00 0.00 O ATOM 396 CB LEU A 29 6.330 2.174 0.971 1.00 0.00 C ATOM 397 CG LEU A 29 5.097 2.863 0.403 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.702 3.914 1.435 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.342 3.551 -0.942 1.00 0.00 C ATOM 0 H LEU A 29 4.986 0.184 1.569 1.00 0.00 H new ATOM 0 HA LEU A 29 6.465 0.817 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.217 2.069 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.203 2.805 0.802 1.00 0.00 H new ATOM 0 HG LEU A 29 4.324 2.117 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.818 4.450 1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.482 3.427 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.523 4.618 1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.419 4.020 -1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.114 4.312 -0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.667 2.812 -1.675 1.00 0.00 H new ATOM 411 N ARG A 30 8.227 -0.291 1.830 1.00 0.00 N ATOM 412 CA ARG A 30 9.580 -0.733 2.200 1.00 0.00 C ATOM 413 C ARG A 30 10.219 -1.606 1.104 1.00 0.00 C ATOM 414 O ARG A 30 11.445 -1.648 0.985 1.00 0.00 O ATOM 415 CB ARG A 30 9.570 -1.475 3.550 1.00 0.00 C ATOM 416 CG ARG A 30 9.469 -0.519 4.749 1.00 0.00 C ATOM 417 CD ARG A 30 9.314 -1.255 6.085 1.00 0.00 C ATOM 418 NE ARG A 30 10.512 -2.048 6.432 1.00 0.00 N ATOM 419 CZ ARG A 30 10.651 -2.857 7.468 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.701 -3.035 8.344 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.762 -3.511 7.649 1.00 0.00 N ATOM 0 H ARG A 30 7.498 -0.576 2.484 1.00 0.00 H new ATOM 0 HA ARG A 30 10.193 0.163 2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.730 -2.170 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.479 -2.070 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.361 0.106 4.785 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.618 0.147 4.606 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.119 -0.530 6.876 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.447 -1.914 6.036 1.00 0.00 H new ATOM 0 HE ARG A 30 11.314 -1.962 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.814 -2.541 8.242 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.845 -3.668 9.131 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.532 -3.401 6.989 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.862 -4.134 8.451 1.00 0.00 H new ATOM 435 N LYS A 31 9.389 -2.241 0.261 1.00 0.00 N ATOM 436 CA LYS A 31 9.796 -3.014 -0.926 1.00 0.00 C ATOM 437 C LYS A 31 10.148 -2.124 -2.127 1.00 0.00 C ATOM 438 O LYS A 31 10.896 -2.561 -3.001 1.00 0.00 O ATOM 439 CB LYS A 31 8.705 -4.033 -1.303 1.00 0.00 C ATOM 440 CG LYS A 31 8.360 -4.996 -0.154 1.00 0.00 C ATOM 441 CD LYS A 31 7.313 -6.028 -0.592 1.00 0.00 C ATOM 442 CE LYS A 31 6.988 -6.966 0.578 1.00 0.00 C ATOM 443 NZ LYS A 31 6.012 -8.017 0.185 1.00 0.00 N ATOM 0 H LYS A 31 8.377 -2.230 0.391 1.00 0.00 H new ATOM 0 HA LYS A 31 10.708 -3.548 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.804 -3.498 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.037 -4.610 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.263 -5.508 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.983 -4.430 0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.408 -5.522 -0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.688 -6.603 -1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.905 -7.436 0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.584 -6.386 1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.817 -8.632 1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.128 -7.569 -0.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.408 -8.586 -0.590 1.00 0.00 H new ATOM 457 N HIS A 32 9.654 -0.881 -2.169 1.00 0.00 N ATOM 458 CA HIS A 32 10.077 0.138 -3.136 1.00 0.00 C ATOM 459 C HIS A 32 11.286 0.967 -2.651 1.00 0.00 C ATOM 460 O HIS A 32 12.201 1.250 -3.429 1.00 0.00 O ATOM 461 CB HIS A 32 8.877 1.053 -3.424 1.00 0.00 C ATOM 462 CG HIS A 32 7.703 0.359 -4.072 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.739 -0.430 -5.197 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.397 0.423 -3.668 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.493 -0.841 -5.467 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.616 -0.340 -4.560 1.00 0.00 N ATOM 0 H HIS A 32 8.938 -0.550 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 32 10.408 -0.368 -4.043 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.546 1.503 -2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.204 1.867 -4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.027 0.966 -2.811 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.223 -1.483 -6.293 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.607 -0.485 -4.530 1.00 0.00 H new