USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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 15 CYS SG : rot 80:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.688 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.24! K(o=-3.7!,f=-8.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0593 K(o=-3.7,f=-8.3!) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0215 (180deg=-0.236) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.486 USER MOD Single : A 16 ASN : amide:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.43 K(o=-1.4,f=-6.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.5) USER MOD Single : A 34 THR OG1 : rot -47:sc= 0.608 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.099 -8.280 -4.043 1.00 0.00 N ATOM 100 CA LYS A 11 -6.756 -7.718 -4.126 1.00 0.00 C ATOM 101 C LYS A 11 -6.154 -7.950 -5.509 1.00 0.00 C ATOM 102 O LYS A 11 -5.058 -8.493 -5.652 1.00 0.00 O ATOM 103 CB LYS A 11 -5.854 -8.337 -3.055 1.00 0.00 C ATOM 104 CG LYS A 11 -6.280 -8.005 -1.636 1.00 0.00 C ATOM 105 CD LYS A 11 -5.789 -9.050 -0.648 1.00 0.00 C ATOM 106 CE LYS A 11 -6.025 -8.612 0.790 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.174 -7.448 1.162 1.00 0.00 N ATOM 0 HA LYS A 11 -6.827 -6.644 -3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.847 -9.420 -3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.832 -7.992 -3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.889 -7.027 -1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.367 -7.939 -1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.302 -9.994 -0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.725 -9.229 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.075 -8.351 0.923 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.816 -9.444 1.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.141 -7.359 2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.211 -7.591 0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.575 -6.580 0.752 1.00 0.00 H new ATOM 121 N PRO A 12 -6.884 -7.528 -6.551 1.00 0.00 N ATOM 122 CA PRO A 12 -6.441 -7.678 -7.941 1.00 0.00 C ATOM 123 C PRO A 12 -5.262 -6.770 -8.274 1.00 0.00 C ATOM 124 O PRO A 12 -4.629 -6.916 -9.320 1.00 0.00 O ATOM 125 CB PRO A 12 -7.674 -7.272 -8.752 1.00 0.00 C ATOM 126 CG PRO A 12 -8.440 -6.367 -7.850 1.00 0.00 C ATOM 127 CD PRO A 12 -8.199 -6.872 -6.455 1.00 0.00 C ATOM 0 HA PRO A 12 -6.090 -8.688 -8.150 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.392 -6.765 -9.675 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.266 -8.142 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.104 -5.335 -7.955 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.503 -6.382 -8.092 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.190 -6.059 -5.729 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.974 -7.571 -6.141 1.00 0.00 H new ATOM 135 N TYR A 13 -4.971 -5.833 -7.378 1.00 0.00 N ATOM 136 CA TYR A 13 -3.868 -4.900 -7.578 1.00 0.00 C ATOM 137 C TYR A 13 -2.602 -5.397 -6.887 1.00 0.00 C ATOM 138 O TYR A 13 -2.647 -5.888 -5.760 1.00 0.00 O ATOM 139 CB TYR A 13 -4.242 -3.515 -7.047 1.00 0.00 C ATOM 140 CG TYR A 13 -5.581 -3.018 -7.544 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.764 -3.429 -6.943 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.662 -2.135 -8.614 1.00 0.00 C ATOM 143 CE1 TYR A 13 -7.989 -2.977 -7.394 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.883 -1.677 -9.070 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.043 -2.101 -8.458 1.00 0.00 C ATOM 146 OH TYR A 13 -9.262 -1.648 -8.909 1.00 0.00 O ATOM 0 H TYR A 13 -5.484 -5.699 -6.506 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.673 -4.831 -8.648 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.256 -3.544 -5.957 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.469 -2.803 -7.337 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.725 -4.114 -6.109 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.756 -1.801 -9.097 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.899 -3.308 -6.916 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.928 -0.990 -9.902 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.897 -1.619 -8.163 1.00 0.00 H new ATOM 156 N GLY A 14 -1.471 -5.265 -7.574 1.00 0.00 N ATOM 157 CA GLY A 14 -0.207 -5.704 -7.012 1.00 0.00 C ATOM 158 C GLY A 14 0.883 -4.659 -7.150 1.00 0.00 C ATOM 159 O GLY A 14 1.331 -4.362 -8.258 1.00 0.00 O ATOM 0 H GLY A 14 -1.408 -4.862 -8.509 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.345 -5.943 -5.958 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.109 -6.622 -7.508 1.00 0.00 H new ATOM 163 N CYS A 15 1.311 -4.100 -6.023 1.00 0.00 N ATOM 164 CA CYS A 15 2.353 -3.081 -6.023 1.00 0.00 C ATOM 165 C CYS A 15 3.563 -3.539 -6.832 1.00 0.00 C ATOM 166 O CYS A 15 4.290 -4.443 -6.422 1.00 0.00 O ATOM 167 CB CYS A 15 2.778 -2.757 -4.589 1.00 0.00 C ATOM 168 SG CYS A 15 4.043 -1.452 -4.465 1.00 0.00 S ATOM 0 H CYS A 15 0.952 -4.336 -5.098 1.00 0.00 H new ATOM 0 HA CYS A 15 1.947 -2.182 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.899 -2.451 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.160 -3.664 -4.121 1.00 0.00 H new ATOM 0 HG CYS A 15 3.478 -0.287 -4.580 1.00 0.00 H new ATOM 173 N ASN A 16 3.771 -2.909 -7.983 1.00 0.00 N ATOM 174 CA ASN A 16 4.892 -3.252 -8.851 1.00 0.00 C ATOM 175 C ASN A 16 6.177 -2.588 -8.367 1.00 0.00 C ATOM 176 O ASN A 16 6.961 -2.076 -9.166 1.00 0.00 O ATOM 177 CB ASN A 16 4.597 -2.830 -10.291 1.00 0.00 C ATOM 178 CG ASN A 16 3.493 -3.656 -10.922 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.756 -4.632 -11.624 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.248 -3.266 -10.674 1.00 0.00 N ATOM 0 H ASN A 16 3.178 -2.158 -8.337 1.00 0.00 H new ATOM 0 HA ASN A 16 5.028 -4.333 -8.818 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.314 -1.778 -10.307 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.504 -2.925 -10.888 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.463 -3.782 -11.072 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.077 -2.450 -10.086 1.00 0.00 H new ATOM 187 N GLU A 17 6.387 -2.602 -7.054 1.00 0.00 N ATOM 188 CA GLU A 17 7.577 -2.001 -6.465 1.00 0.00 C ATOM 189 C GLU A 17 8.203 -2.934 -5.432 1.00 0.00 C ATOM 190 O GLU A 17 9.421 -3.113 -5.397 1.00 0.00 O ATOM 191 CB GLU A 17 7.229 -0.661 -5.813 1.00 0.00 C ATOM 192 CG GLU A 17 6.585 0.331 -6.768 1.00 0.00 C ATOM 193 CD GLU A 17 7.596 1.021 -7.662 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.468 1.739 -7.130 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.515 0.842 -8.896 1.00 0.00 O ATOM 0 H GLU A 17 5.749 -3.023 -6.379 1.00 0.00 H new ATOM 0 HA GLU A 17 8.300 -1.832 -7.263 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.553 -0.838 -4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.137 -0.220 -5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.854 -0.189 -7.387 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.041 1.081 -6.194 1.00 0.00 H new ATOM 202 N CYS A 18 7.361 -3.525 -4.590 1.00 0.00 N ATOM 203 CA CYS A 18 7.830 -4.438 -3.555 1.00 0.00 C ATOM 204 C CYS A 18 7.233 -5.830 -3.747 1.00 0.00 C ATOM 205 O CYS A 18 7.907 -6.839 -3.544 1.00 0.00 O ATOM 206 CB CYS A 18 7.466 -3.902 -2.169 1.00 0.00 C ATOM 207 SG CYS A 18 5.683 -3.616 -1.928 1.00 0.00 S ATOM 0 H CYS A 18 6.350 -3.388 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 18 8.915 -4.512 -3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.815 -4.607 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.999 -2.966 -2.001 1.00 0.00 H new ATOM 0 HG CYS A 18 5.235 -2.847 -2.876 1.00 0.00 H new ATOM 212 N GLY A 19 5.964 -5.875 -4.140 1.00 0.00 N ATOM 213 CA GLY A 19 5.297 -7.146 -4.353 1.00 0.00 C ATOM 214 C GLY A 19 4.098 -7.331 -3.445 1.00 0.00 C ATOM 215 O GLY A 19 3.703 -8.458 -3.147 1.00 0.00 O ATOM 0 H GLY A 19 5.386 -5.053 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.976 -7.214 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.005 -7.957 -4.184 1.00 0.00 H new ATOM 219 N LYS A 20 3.516 -6.222 -3.002 1.00 0.00 N ATOM 220 CA LYS A 20 2.355 -6.265 -2.122 1.00 0.00 C ATOM 221 C LYS A 20 1.061 -6.144 -2.922 1.00 0.00 C ATOM 222 O LYS A 20 1.084 -5.858 -4.120 1.00 0.00 O ATOM 223 CB LYS A 20 2.432 -5.142 -1.086 1.00 0.00 C ATOM 224 CG LYS A 20 3.308 -5.477 0.110 1.00 0.00 C ATOM 225 CD LYS A 20 3.266 -4.377 1.157 1.00 0.00 C ATOM 226 CE LYS A 20 2.085 -4.549 2.099 1.00 0.00 C ATOM 227 NZ LYS A 20 1.935 -3.387 3.019 1.00 0.00 N ATOM 0 H LYS A 20 3.830 -5.281 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 20 2.356 -7.226 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.816 -4.242 -1.566 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.426 -4.912 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.976 -6.416 0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.336 -5.627 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.193 -4.383 1.730 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.202 -3.407 0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.171 -4.672 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.216 -5.460 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.119 -3.543 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.797 -3.285 3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.784 -2.521 2.463 1.00 0.00 H new ATOM 241 N THR A 21 -0.066 -6.362 -2.252 1.00 0.00 N ATOM 242 CA THR A 21 -1.369 -6.278 -2.900 1.00 0.00 C ATOM 243 C THR A 21 -2.368 -5.525 -2.030 1.00 0.00 C ATOM 244 O THR A 21 -2.148 -5.340 -0.832 1.00 0.00 O ATOM 245 CB THR A 21 -1.931 -7.677 -3.215 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.988 -8.463 -2.020 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.073 -8.384 -4.253 1.00 0.00 C ATOM 0 H THR A 21 -0.103 -6.598 -1.260 1.00 0.00 H new ATOM 0 HA THR A 21 -1.223 -5.735 -3.834 1.00 0.00 H new ATOM 0 HB THR A 21 -2.936 -7.558 -3.619 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.348 -9.350 -2.229 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.490 -9.370 -4.459 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.056 -7.798 -5.172 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.057 -8.492 -3.873 1.00 0.00 H new ATOM 255 N PHE A 22 -3.468 -5.093 -2.638 1.00 0.00 N ATOM 256 CA PHE A 22 -4.502 -4.359 -1.917 1.00 0.00 C ATOM 257 C PHE A 22 -5.873 -4.595 -2.544 1.00 0.00 C ATOM 258 O PHE A 22 -6.017 -4.595 -3.766 1.00 0.00 O ATOM 259 CB PHE A 22 -4.183 -2.862 -1.909 1.00 0.00 C ATOM 260 CG PHE A 22 -2.809 -2.545 -1.393 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.704 -2.639 -2.224 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.622 -2.151 -0.078 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.438 -2.348 -1.751 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.359 -1.858 0.400 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.266 -1.956 -0.438 1.00 0.00 C ATOM 0 H PHE A 22 -3.666 -5.238 -3.628 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.523 -4.724 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.281 -2.472 -2.922 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.921 -2.345 -1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.833 -2.943 -3.252 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.474 -2.072 0.581 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.416 -2.427 -2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.227 -1.553 1.428 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.722 -1.726 -0.067 1.00 0.00 H new ATOM 275 N SER A 23 -6.877 -4.798 -1.696 1.00 0.00 N ATOM 276 CA SER A 23 -8.236 -5.040 -2.166 1.00 0.00 C ATOM 277 C SER A 23 -8.693 -3.927 -3.104 1.00 0.00 C ATOM 278 O SER A 23 -9.273 -4.189 -4.157 1.00 0.00 O ATOM 279 CB SER A 23 -9.196 -5.148 -0.979 1.00 0.00 C ATOM 280 OG SER A 23 -10.533 -5.313 -1.419 1.00 0.00 O ATOM 0 H SER A 23 -6.775 -4.800 -0.681 1.00 0.00 H new ATOM 0 HA SER A 23 -8.242 -5.981 -2.717 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.910 -5.992 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.120 -4.252 -0.363 1.00 0.00 H new ATOM 0 HG SER A 23 -11.127 -5.381 -0.642 1.00 0.00 H new ATOM 286 N GLN A 24 -8.427 -2.685 -2.713 1.00 0.00 N ATOM 287 CA GLN A 24 -8.812 -1.532 -3.518 1.00 0.00 C ATOM 288 C GLN A 24 -7.586 -0.721 -3.928 1.00 0.00 C ATOM 289 O GLN A 24 -6.618 -0.617 -3.175 1.00 0.00 O ATOM 290 CB GLN A 24 -9.789 -0.646 -2.745 1.00 0.00 C ATOM 291 CG GLN A 24 -9.193 -0.037 -1.486 1.00 0.00 C ATOM 292 CD GLN A 24 -10.195 0.793 -0.708 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.173 2.023 -0.760 1.00 0.00 O ATOM 294 NE2 GLN A 24 -11.082 0.123 0.019 1.00 0.00 N ATOM 0 H GLN A 24 -7.947 -2.451 -1.844 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.302 -1.898 -4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.134 0.156 -3.398 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.665 -1.236 -2.474 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.813 -0.834 -0.847 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.342 0.588 -1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.064 -0.897 0.033 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.781 0.628 0.563 1.00 0.00 H new ATOM 303 N LYS A 25 -7.636 -0.148 -5.125 1.00 0.00 N ATOM 304 CA LYS A 25 -6.531 0.655 -5.635 1.00 0.00 C ATOM 305 C LYS A 25 -6.306 1.887 -4.764 1.00 0.00 C ATOM 306 O LYS A 25 -5.167 2.273 -4.501 1.00 0.00 O ATOM 307 CB LYS A 25 -6.808 1.082 -7.079 1.00 0.00 C ATOM 308 CG LYS A 25 -7.951 2.073 -7.211 1.00 0.00 C ATOM 309 CD LYS A 25 -8.090 2.578 -8.638 1.00 0.00 C ATOM 310 CE LYS A 25 -8.975 1.661 -9.469 1.00 0.00 C ATOM 311 NZ LYS A 25 -10.420 1.971 -9.287 1.00 0.00 N ATOM 0 H LYS A 25 -8.430 -0.225 -5.761 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.629 0.044 -5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.904 1.525 -7.498 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.035 0.197 -7.674 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.882 1.599 -6.899 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.782 2.916 -6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.511 3.583 -8.630 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.104 2.649 -9.098 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.712 1.759 -10.522 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.788 0.624 -9.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.990 1.325 -9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.677 1.853 -8.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.604 2.952 -9.578 1.00 0.00 H new ATOM 325 N SER A 26 -7.398 2.499 -4.318 1.00 0.00 N ATOM 326 CA SER A 26 -7.319 3.688 -3.478 1.00 0.00 C ATOM 327 C SER A 26 -6.189 3.561 -2.461 1.00 0.00 C ATOM 328 O SER A 26 -5.358 4.459 -2.325 1.00 0.00 O ATOM 329 CB SER A 26 -8.648 3.917 -2.755 1.00 0.00 C ATOM 330 OG SER A 26 -8.713 5.222 -2.208 1.00 0.00 O ATOM 0 H SER A 26 -8.348 2.191 -4.524 1.00 0.00 H new ATOM 0 HA SER A 26 -7.111 4.543 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.474 3.769 -3.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.765 3.180 -1.960 1.00 0.00 H new ATOM 0 HG SER A 26 -9.572 5.344 -1.753 1.00 0.00 H new ATOM 336 N ILE A 27 -6.165 2.439 -1.750 1.00 0.00 N ATOM 337 CA ILE A 27 -5.138 2.193 -0.746 1.00 0.00 C ATOM 338 C ILE A 27 -3.765 2.035 -1.392 1.00 0.00 C ATOM 339 O ILE A 27 -2.789 2.651 -0.961 1.00 0.00 O ATOM 340 CB ILE A 27 -5.450 0.933 0.083 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.828 1.055 0.736 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.376 0.713 1.137 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.237 -0.173 1.519 1.00 0.00 C ATOM 0 H ILE A 27 -6.845 1.686 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.129 3.060 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.459 0.070 -0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.830 1.918 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.572 1.247 -0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.611 -0.181 1.715 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.409 0.587 0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.338 1.575 1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.224 -0.015 1.954 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.267 -1.036 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.515 -0.354 2.315 1.00 0.00 H new ATOM 355 N LEU A 28 -3.697 1.208 -2.429 1.00 0.00 N ATOM 356 CA LEU A 28 -2.444 0.970 -3.137 1.00 0.00 C ATOM 357 C LEU A 28 -1.782 2.286 -3.530 1.00 0.00 C ATOM 358 O LEU A 28 -0.584 2.477 -3.321 1.00 0.00 O ATOM 359 CB LEU A 28 -2.694 0.119 -4.384 1.00 0.00 C ATOM 360 CG LEU A 28 -1.566 0.094 -5.416 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.354 -0.642 -4.866 1.00 0.00 C ATOM 362 CD2 LEU A 28 -2.041 -0.550 -6.710 1.00 0.00 C ATOM 0 H LEU A 28 -4.495 0.691 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.773 0.433 -2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.892 -0.905 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.598 0.482 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.274 1.122 -5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.438 -0.649 -5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.001 -0.138 -3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.631 -1.667 -4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.225 -0.559 -7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.361 -1.573 -6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.878 0.020 -7.114 1.00 0.00 H new ATOM 374 N SER A 29 -2.571 3.193 -4.099 1.00 0.00 N ATOM 375 CA SER A 29 -2.061 4.491 -4.523 1.00 0.00 C ATOM 376 C SER A 29 -1.151 5.093 -3.456 1.00 0.00 C ATOM 377 O SER A 29 0.011 5.402 -3.718 1.00 0.00 O ATOM 378 CB SER A 29 -3.220 5.446 -4.818 1.00 0.00 C ATOM 379 OG SER A 29 -2.850 6.413 -5.786 1.00 0.00 O ATOM 0 H SER A 29 -3.565 3.052 -4.277 1.00 0.00 H new ATOM 0 HA SER A 29 -1.478 4.345 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.080 4.880 -5.175 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.527 5.946 -3.899 1.00 0.00 H new ATOM 0 HG SER A 29 -3.608 7.010 -5.958 1.00 0.00 H new ATOM 385 N ALA A 30 -1.690 5.255 -2.252 1.00 0.00 N ATOM 386 CA ALA A 30 -0.927 5.817 -1.144 1.00 0.00 C ATOM 387 C ALA A 30 0.313 4.980 -0.851 1.00 0.00 C ATOM 388 O ALA A 30 1.378 5.517 -0.544 1.00 0.00 O ATOM 389 CB ALA A 30 -1.800 5.923 0.098 1.00 0.00 C ATOM 0 H ALA A 30 -2.651 5.005 -2.019 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.599 6.816 -1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.217 6.344 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.653 6.569 -0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.156 4.932 0.378 1.00 0.00 H new ATOM 395 N HIS A 31 0.169 3.662 -0.946 1.00 0.00 N ATOM 396 CA HIS A 31 1.278 2.751 -0.691 1.00 0.00 C ATOM 397 C HIS A 31 2.386 2.942 -1.723 1.00 0.00 C ATOM 398 O HIS A 31 3.559 2.696 -1.440 1.00 0.00 O ATOM 399 CB HIS A 31 0.791 1.302 -0.711 1.00 0.00 C ATOM 400 CG HIS A 31 1.901 0.296 -0.694 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.454 -0.195 0.470 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.560 -0.313 -1.708 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.406 -1.060 0.171 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.490 -1.150 -1.144 1.00 0.00 N ATOM 0 H HIS A 31 -0.705 3.201 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 31 1.682 2.977 0.296 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.145 1.133 0.151 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.182 1.144 -1.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.386 -0.167 -2.764 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.013 -1.602 0.881 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.140 -1.745 -1.657 1.00 0.00 H new ATOM 412 N GLN A 32 2.006 3.380 -2.918 1.00 0.00 N ATOM 413 CA GLN A 32 2.968 3.602 -3.991 1.00 0.00 C ATOM 414 C GLN A 32 3.745 4.895 -3.767 1.00 0.00 C ATOM 415 O GLN A 32 4.876 5.039 -4.230 1.00 0.00 O ATOM 416 CB GLN A 32 2.254 3.650 -5.343 1.00 0.00 C ATOM 417 CG GLN A 32 1.931 2.276 -5.910 1.00 0.00 C ATOM 418 CD GLN A 32 0.879 2.327 -7.001 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.396 3.400 -7.363 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.519 1.164 -7.531 1.00 0.00 N ATOM 0 H GLN A 32 1.039 3.588 -3.168 1.00 0.00 H new ATOM 0 HA GLN A 32 3.673 2.771 -3.990 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.329 4.216 -5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.878 4.190 -6.055 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.841 1.829 -6.309 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.584 1.628 -5.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.946 0.299 -7.200 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.184 1.136 -8.269 1.00 0.00 H new ATOM 429 N ARG A 33 3.129 5.833 -3.055 1.00 0.00 N ATOM 430 CA ARG A 33 3.763 7.115 -2.771 1.00 0.00 C ATOM 431 C ARG A 33 5.156 6.914 -2.181 1.00 0.00 C ATOM 432 O ARG A 33 6.093 7.642 -2.511 1.00 0.00 O ATOM 433 CB ARG A 33 2.901 7.931 -1.806 1.00 0.00 C ATOM 434 CG ARG A 33 1.614 8.449 -2.428 1.00 0.00 C ATOM 435 CD ARG A 33 1.048 9.621 -1.642 1.00 0.00 C ATOM 436 NE ARG A 33 0.003 10.323 -2.383 1.00 0.00 N ATOM 437 CZ ARG A 33 -0.430 11.539 -2.070 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.091 12.185 -1.036 1.00 0.00 N ATOM 439 NH2 ARG A 33 -1.385 12.111 -2.792 1.00 0.00 N ATOM 0 H ARG A 33 2.192 5.729 -2.665 1.00 0.00 H new ATOM 0 HA ARG A 33 3.861 7.660 -3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.654 7.314 -0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.483 8.776 -1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.804 8.757 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.878 7.646 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.643 9.261 -0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.851 10.317 -1.400 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.417 9.853 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.826 11.748 -0.479 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.243 13.119 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.787 11.617 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.717 13.045 -2.551 1.00 0.00 H new ATOM 453 N THR A 34 5.284 5.923 -1.305 1.00 0.00 N ATOM 454 CA THR A 34 6.561 5.628 -0.667 1.00 0.00 C ATOM 455 C THR A 34 7.399 4.686 -1.524 1.00 0.00 C ATOM 456 O THR A 34 8.241 3.948 -1.012 1.00 0.00 O ATOM 457 CB THR A 34 6.361 4.996 0.724 1.00 0.00 C ATOM 458 OG1 THR A 34 7.609 4.953 1.426 1.00 0.00 O ATOM 459 CG2 THR A 34 5.792 3.591 0.604 1.00 0.00 C ATOM 0 H THR A 34 4.519 5.311 -1.021 1.00 0.00 H new ATOM 0 HA THR A 34 7.085 6.577 -0.555 1.00 0.00 H new ATOM 0 HB THR A 34 5.653 5.611 1.280 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.305 4.599 0.834 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.660 3.166 1.599 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.829 3.631 0.095 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.479 2.968 0.032 1.00 0.00 H new ATOM 467 N HIS A 35 7.163 4.716 -2.832 1.00 0.00 N ATOM 468 CA HIS A 35 7.898 3.866 -3.761 1.00 0.00 C ATOM 469 C HIS A 35 8.463 4.685 -4.917 1.00 0.00 C ATOM 470 O HIS A 35 9.673 4.699 -5.151 1.00 0.00 O ATOM 471 CB HIS A 35 6.990 2.760 -4.301 1.00 0.00 C ATOM 472 CG HIS A 35 6.830 1.605 -3.360 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.886 0.827 -2.937 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.727 1.099 -2.760 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.440 -0.109 -2.118 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.133 0.035 -1.993 1.00 0.00 N ATOM 0 H HIS A 35 6.469 5.320 -3.272 1.00 0.00 H new ATOM 0 HA HIS A 35 8.729 3.413 -3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.008 3.181 -4.518 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.396 2.396 -5.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.716 1.464 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.042 -0.863 -1.633 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.524 -0.549 -1.420 1.00 0.00 H new