USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 24 GLN : amide:sc= -1.5! C(o=-3.7!,f=-6.6!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -2.2! C(o=-3.7!,f=-7.5!) USER MOD Set 2.1: A 15 CYS SG : rot 144:sc= 1.11 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -0.431 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0333) USER MOD Set 2.4: A 31 HIS : no HE2:sc= -1.05 K(o=-5.8,f=-10) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -5.43! C(o=-5.8!,f=-6.7!) 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) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.764 X(o=-0.76,f=-1.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -72:sc= 0.213 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.025 -3.026 3.775 1.00 0.00 N ATOM 100 CA LYS A 11 -9.410 -1.624 3.671 1.00 0.00 C ATOM 101 C LYS A 11 -8.974 -1.037 2.333 1.00 0.00 C ATOM 102 O LYS A 11 -7.997 -1.476 1.724 1.00 0.00 O ATOM 103 CB LYS A 11 -8.796 -0.818 4.818 1.00 0.00 C ATOM 104 CG LYS A 11 -9.677 -0.750 6.053 1.00 0.00 C ATOM 105 CD LYS A 11 -9.389 -1.896 7.008 1.00 0.00 C ATOM 106 CE LYS A 11 -10.256 -3.108 6.702 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.385 -4.009 7.880 1.00 0.00 N ATOM 0 HA LYS A 11 -10.497 -1.567 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.838 -1.261 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.592 0.195 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.516 0.199 6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.725 -0.778 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.337 -2.173 6.939 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.566 -1.570 8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.246 -2.777 6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.826 -3.661 5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.983 -4.823 7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.443 -4.346 8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.819 -3.489 8.669 1.00 0.00 H new ATOM 121 N PRO A 12 -9.711 -0.020 1.862 1.00 0.00 N ATOM 122 CA PRO A 12 -9.417 0.649 0.592 1.00 0.00 C ATOM 123 C PRO A 12 -8.139 1.477 0.655 1.00 0.00 C ATOM 124 O PRO A 12 -7.376 1.535 -0.310 1.00 0.00 O ATOM 125 CB PRO A 12 -10.632 1.556 0.380 1.00 0.00 C ATOM 126 CG PRO A 12 -11.161 1.807 1.749 1.00 0.00 C ATOM 127 CD PRO A 12 -10.889 0.554 2.535 1.00 0.00 C ATOM 0 HA PRO A 12 -9.253 -0.064 -0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.350 2.487 -0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.379 1.075 -0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.671 2.667 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.228 2.026 1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.686 0.773 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.739 -0.129 2.510 1.00 0.00 H new ATOM 135 N PHE A 13 -7.910 2.117 1.797 1.00 0.00 N ATOM 136 CA PHE A 13 -6.723 2.943 1.986 1.00 0.00 C ATOM 137 C PHE A 13 -5.527 2.090 2.401 1.00 0.00 C ATOM 138 O PHE A 13 -5.423 1.669 3.553 1.00 0.00 O ATOM 139 CB PHE A 13 -6.987 4.019 3.042 1.00 0.00 C ATOM 140 CG PHE A 13 -8.289 4.743 2.847 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.436 5.668 1.826 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.364 4.498 3.685 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.633 6.336 1.644 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.564 5.162 3.507 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.697 6.083 2.487 1.00 0.00 C ATOM 0 H PHE A 13 -8.531 2.080 2.606 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.491 3.425 1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.982 3.557 4.029 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.172 4.742 3.024 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.606 5.870 1.165 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.264 3.781 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.736 7.054 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.396 4.960 4.165 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.632 6.605 2.349 1.00 0.00 H new ATOM 155 N GLN A 14 -4.629 1.840 1.454 1.00 0.00 N ATOM 156 CA GLN A 14 -3.442 1.037 1.721 1.00 0.00 C ATOM 157 C GLN A 14 -2.172 1.823 1.411 1.00 0.00 C ATOM 158 O GLN A 14 -2.132 2.611 0.466 1.00 0.00 O ATOM 159 CB GLN A 14 -3.474 -0.249 0.893 1.00 0.00 C ATOM 160 CG GLN A 14 -4.539 -1.236 1.343 1.00 0.00 C ATOM 161 CD GLN A 14 -4.335 -2.621 0.761 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.078 -3.051 -0.122 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.325 -3.327 1.253 1.00 0.00 N ATOM 0 H GLN A 14 -4.701 2.182 0.496 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.439 0.780 2.780 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.646 0.006 -0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.498 -0.731 0.947 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.534 -1.299 2.431 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.521 -0.864 1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.735 -2.931 1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.139 -4.266 0.900 1.00 0.00 H new ATOM 172 N CYS A 15 -1.136 1.604 2.214 1.00 0.00 N ATOM 173 CA CYS A 15 0.135 2.292 2.028 1.00 0.00 C ATOM 174 C CYS A 15 0.825 1.823 0.750 1.00 0.00 C ATOM 175 O CYS A 15 0.393 0.860 0.118 1.00 0.00 O ATOM 176 CB CYS A 15 1.050 2.053 3.232 1.00 0.00 C ATOM 177 SG CYS A 15 2.309 3.347 3.477 1.00 0.00 S ATOM 0 H CYS A 15 -1.152 0.955 3.000 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.068 3.359 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.438 1.981 4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.551 1.092 3.110 1.00 0.00 H new ATOM 0 HG CYS A 15 2.488 3.542 4.750 1.00 0.00 H new ATOM 182 N GLU A 16 1.900 2.511 0.378 1.00 0.00 N ATOM 183 CA GLU A 16 2.649 2.164 -0.824 1.00 0.00 C ATOM 184 C GLU A 16 4.052 1.680 -0.470 1.00 0.00 C ATOM 185 O GLU A 16 4.683 0.957 -1.241 1.00 0.00 O ATOM 186 CB GLU A 16 2.736 3.370 -1.763 1.00 0.00 C ATOM 187 CG GLU A 16 1.590 3.450 -2.757 1.00 0.00 C ATOM 188 CD GLU A 16 1.395 2.159 -3.529 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.395 1.626 -4.053 1.00 0.00 O ATOM 190 OE2 GLU A 16 0.243 1.683 -3.608 1.00 0.00 O ATOM 0 H GLU A 16 2.271 3.311 0.891 1.00 0.00 H new ATOM 0 HA GLU A 16 2.121 1.355 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.754 4.283 -1.168 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.678 3.327 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.670 3.694 -2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.778 4.263 -3.458 1.00 0.00 H new ATOM 197 N GLU A 17 4.534 2.084 0.701 1.00 0.00 N ATOM 198 CA GLU A 17 5.863 1.692 1.156 1.00 0.00 C ATOM 199 C GLU A 17 5.787 0.469 2.066 1.00 0.00 C ATOM 200 O GLU A 17 6.742 -0.301 2.170 1.00 0.00 O ATOM 201 CB GLU A 17 6.535 2.851 1.895 1.00 0.00 C ATOM 202 CG GLU A 17 6.838 4.046 1.007 1.00 0.00 C ATOM 203 CD GLU A 17 7.718 3.686 -0.175 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.725 2.976 0.031 1.00 0.00 O ATOM 205 OE2 GLU A 17 7.400 4.114 -1.304 1.00 0.00 O ATOM 0 H GLU A 17 4.025 2.682 1.351 1.00 0.00 H new ATOM 0 HA GLU A 17 6.459 1.435 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.890 3.171 2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.464 2.496 2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.902 4.470 0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.329 4.819 1.599 1.00 0.00 H new ATOM 212 N CYS A 18 4.646 0.298 2.724 1.00 0.00 N ATOM 213 CA CYS A 18 4.444 -0.829 3.626 1.00 0.00 C ATOM 214 C CYS A 18 3.085 -1.480 3.388 1.00 0.00 C ATOM 215 O CYS A 18 2.720 -2.445 4.059 1.00 0.00 O ATOM 216 CB CYS A 18 4.554 -0.370 5.082 1.00 0.00 C ATOM 217 SG CYS A 18 3.157 0.655 5.646 1.00 0.00 S ATOM 0 H CYS A 18 3.846 0.926 2.649 1.00 0.00 H new ATOM 0 HA CYS A 18 5.221 -1.567 3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.629 -1.248 5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.478 0.195 5.205 1.00 0.00 H new ATOM 0 HG CYS A 18 3.005 1.663 4.839 1.00 0.00 H new ATOM 222 N GLY A 19 2.338 -0.945 2.426 1.00 0.00 N ATOM 223 CA GLY A 19 1.028 -1.486 2.116 1.00 0.00 C ATOM 224 C GLY A 19 0.306 -1.998 3.347 1.00 0.00 C ATOM 225 O GLY A 19 0.238 -3.205 3.579 1.00 0.00 O ATOM 0 H GLY A 19 2.617 -0.146 1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.424 -0.715 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.135 -2.298 1.397 1.00 0.00 H new ATOM 229 N LYS A 20 -0.234 -1.078 4.139 1.00 0.00 N ATOM 230 CA LYS A 20 -0.955 -1.442 5.353 1.00 0.00 C ATOM 231 C LYS A 20 -2.458 -1.260 5.169 1.00 0.00 C ATOM 232 O LYS A 20 -2.923 -0.921 4.080 1.00 0.00 O ATOM 233 CB LYS A 20 -0.469 -0.596 6.532 1.00 0.00 C ATOM 234 CG LYS A 20 0.651 -1.245 7.326 1.00 0.00 C ATOM 235 CD LYS A 20 0.692 -0.731 8.755 1.00 0.00 C ATOM 236 CE LYS A 20 1.830 -1.363 9.543 1.00 0.00 C ATOM 237 NZ LYS A 20 3.158 -0.851 9.106 1.00 0.00 N ATOM 0 H LYS A 20 -0.186 -0.075 3.962 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.757 -2.493 5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.126 0.369 6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.309 -0.400 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.515 -2.326 7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.606 -1.046 6.839 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.810 0.353 8.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.256 -0.946 9.247 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.694 -1.159 10.605 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.800 -2.446 9.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.900 -1.241 9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.336 -1.141 8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.167 0.187 9.167 1.00 0.00 H new ATOM 251 N ARG A 21 -3.213 -1.486 6.239 1.00 0.00 N ATOM 252 CA ARG A 21 -4.663 -1.346 6.195 1.00 0.00 C ATOM 253 C ARG A 21 -5.135 -0.260 7.158 1.00 0.00 C ATOM 254 O ARG A 21 -4.653 -0.165 8.287 1.00 0.00 O ATOM 255 CB ARG A 21 -5.336 -2.676 6.540 1.00 0.00 C ATOM 256 CG ARG A 21 -5.234 -3.715 5.435 1.00 0.00 C ATOM 257 CD ARG A 21 -5.269 -5.128 5.995 1.00 0.00 C ATOM 258 NE ARG A 21 -4.135 -5.397 6.875 1.00 0.00 N ATOM 259 CZ ARG A 21 -3.803 -6.612 7.296 1.00 0.00 C ATOM 260 NH1 ARG A 21 -4.514 -7.665 6.919 1.00 0.00 N ATOM 261 NH2 ARG A 21 -2.757 -6.776 8.096 1.00 0.00 N ATOM 0 H ARG A 21 -2.844 -1.767 7.147 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.944 -1.056 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.884 -3.077 7.447 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.388 -2.495 6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.055 -3.581 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.309 -3.566 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.198 -5.277 6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.267 -5.844 5.173 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.567 -4.608 7.183 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.319 -7.543 6.304 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.257 -8.597 7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.207 -5.968 8.388 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.503 -7.710 8.419 1.00 0.00 H new ATOM 275 N PHE A 22 -6.079 0.557 6.703 1.00 0.00 N ATOM 276 CA PHE A 22 -6.615 1.637 7.524 1.00 0.00 C ATOM 277 C PHE A 22 -8.052 1.960 7.126 1.00 0.00 C ATOM 278 O PHE A 22 -8.392 1.980 5.942 1.00 0.00 O ATOM 279 CB PHE A 22 -5.743 2.887 7.391 1.00 0.00 C ATOM 280 CG PHE A 22 -4.276 2.616 7.565 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.490 2.261 6.480 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.683 2.717 8.813 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.140 2.011 6.638 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.333 2.468 8.977 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.561 2.116 7.887 1.00 0.00 C ATOM 0 H PHE A 22 -6.489 0.492 5.771 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.610 1.308 8.563 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.908 3.333 6.410 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.059 3.621 8.132 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.937 2.179 5.500 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.282 2.993 9.668 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.538 1.734 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.883 2.549 9.955 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.506 1.923 8.012 1.00 0.00 H new ATOM 295 N THR A 23 -8.893 2.214 8.124 1.00 0.00 N ATOM 296 CA THR A 23 -10.294 2.535 7.880 1.00 0.00 C ATOM 297 C THR A 23 -10.534 4.038 7.953 1.00 0.00 C ATOM 298 O THR A 23 -11.590 4.486 8.400 1.00 0.00 O ATOM 299 CB THR A 23 -11.217 1.829 8.891 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.682 0.545 9.229 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.619 1.667 8.324 1.00 0.00 C ATOM 0 H THR A 23 -8.628 2.204 9.109 1.00 0.00 H new ATOM 0 HA THR A 23 -10.529 2.181 6.876 1.00 0.00 H new ATOM 0 HB THR A 23 -11.275 2.446 9.788 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.274 0.103 9.873 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.252 1.166 9.056 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.035 2.648 8.096 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.576 1.070 7.413 1.00 0.00 H new ATOM 309 N GLN A 24 -9.549 4.813 7.509 1.00 0.00 N ATOM 310 CA GLN A 24 -9.655 6.267 7.525 1.00 0.00 C ATOM 311 C GLN A 24 -8.604 6.899 6.618 1.00 0.00 C ATOM 312 O GLN A 24 -7.415 6.893 6.932 1.00 0.00 O ATOM 313 CB GLN A 24 -9.498 6.795 8.952 1.00 0.00 C ATOM 314 CG GLN A 24 -10.811 6.887 9.714 1.00 0.00 C ATOM 315 CD GLN A 24 -10.806 7.990 10.754 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.281 7.818 11.855 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.391 9.131 10.410 1.00 0.00 N ATOM 0 H GLN A 24 -8.669 4.458 7.134 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.642 6.539 7.151 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.815 6.144 9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.038 7.782 8.917 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.624 7.061 9.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.011 5.933 10.202 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.813 9.229 9.487 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.418 9.909 11.069 1.00 0.00 H new ATOM 326 N ASN A 25 -9.053 7.444 5.492 1.00 0.00 N ATOM 327 CA ASN A 25 -8.150 8.079 4.538 1.00 0.00 C ATOM 328 C ASN A 25 -7.110 8.931 5.259 1.00 0.00 C ATOM 329 O ASN A 25 -5.929 8.914 4.910 1.00 0.00 O ATOM 330 CB ASN A 25 -8.941 8.944 3.555 1.00 0.00 C ATOM 331 CG ASN A 25 -9.179 10.347 4.079 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.008 10.559 4.964 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.449 11.314 3.534 1.00 0.00 N ATOM 0 H ASN A 25 -10.035 7.459 5.218 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.632 7.294 3.987 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.402 8.999 2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.900 8.469 3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.564 12.278 3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.773 11.092 2.803 1.00 0.00 H new ATOM 340 N SER A 26 -7.556 9.675 6.266 1.00 0.00 N ATOM 341 CA SER A 26 -6.665 10.536 7.034 1.00 0.00 C ATOM 342 C SER A 26 -5.555 9.721 7.691 1.00 0.00 C ATOM 343 O SER A 26 -4.374 10.049 7.572 1.00 0.00 O ATOM 344 CB SER A 26 -7.452 11.299 8.101 1.00 0.00 C ATOM 345 OG SER A 26 -8.120 12.417 7.540 1.00 0.00 O ATOM 0 H SER A 26 -8.530 9.699 6.569 1.00 0.00 H new ATOM 0 HA SER A 26 -6.211 11.251 6.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.179 10.633 8.567 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.775 11.633 8.888 1.00 0.00 H new ATOM 0 HG SER A 26 -8.617 12.887 8.242 1.00 0.00 H new ATOM 351 N HIS A 27 -5.943 8.656 8.386 1.00 0.00 N ATOM 352 CA HIS A 27 -4.982 7.793 9.063 1.00 0.00 C ATOM 353 C HIS A 27 -3.836 7.419 8.128 1.00 0.00 C ATOM 354 O HIS A 27 -2.676 7.374 8.539 1.00 0.00 O ATOM 355 CB HIS A 27 -5.673 6.528 9.573 1.00 0.00 C ATOM 356 CG HIS A 27 -6.489 6.748 10.809 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.470 5.889 11.888 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.352 7.739 11.135 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.286 6.341 12.823 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.833 7.463 12.391 1.00 0.00 N ATOM 0 H HIS A 27 -6.916 8.370 8.495 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.572 8.341 9.911 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.318 6.134 8.787 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.918 5.768 9.776 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.613 8.588 10.521 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.474 5.873 13.778 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.504 8.032 12.907 1.00 0.00 H new ATOM 368 N LEU A 28 -4.168 7.150 6.870 1.00 0.00 N ATOM 369 CA LEU A 28 -3.167 6.779 5.877 1.00 0.00 C ATOM 370 C LEU A 28 -2.229 7.947 5.586 1.00 0.00 C ATOM 371 O LEU A 28 -1.014 7.838 5.755 1.00 0.00 O ATOM 372 CB LEU A 28 -3.846 6.322 4.585 1.00 0.00 C ATOM 373 CG LEU A 28 -2.979 6.345 3.326 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.848 5.334 3.438 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.824 6.067 2.091 1.00 0.00 C ATOM 0 H LEU A 28 -5.123 7.182 6.514 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.578 5.956 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.213 5.306 4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.717 6.954 4.413 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.542 7.339 3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.242 5.365 2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.226 5.577 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.264 4.334 3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.190 6.087 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.289 5.086 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.598 6.829 2.001 1.00 0.00 H new ATOM 387 N HIS A 29 -2.802 9.064 5.149 1.00 0.00 N ATOM 388 CA HIS A 29 -2.018 10.254 4.838 1.00 0.00 C ATOM 389 C HIS A 29 -1.059 10.586 5.977 1.00 0.00 C ATOM 390 O HIS A 29 0.133 10.798 5.756 1.00 0.00 O ATOM 391 CB HIS A 29 -2.940 11.443 4.569 1.00 0.00 C ATOM 392 CG HIS A 29 -3.445 11.503 3.160 1.00 0.00 C ATOM 393 ND1 HIS A 29 -2.838 12.254 2.175 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.504 10.899 2.572 1.00 0.00 C ATOM 395 CE1 HIS A 29 -3.503 12.111 1.043 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.518 11.293 1.256 1.00 0.00 N ATOM 0 H HIS A 29 -3.806 9.170 5.002 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.433 10.049 3.942 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.790 11.394 5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.405 12.365 4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.207 10.232 3.049 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.258 12.583 0.103 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.201 11.001 0.557 1.00 0.00 H new ATOM 404 N SER A 30 -1.588 10.629 7.195 1.00 0.00 N ATOM 405 CA SER A 30 -0.780 10.940 8.369 1.00 0.00 C ATOM 406 C SER A 30 0.142 9.776 8.718 1.00 0.00 C ATOM 407 O SER A 30 1.115 9.938 9.455 1.00 0.00 O ATOM 408 CB SER A 30 -1.680 11.269 9.562 1.00 0.00 C ATOM 409 OG SER A 30 -2.422 10.132 9.969 1.00 0.00 O ATOM 0 H SER A 30 -2.572 10.453 7.395 1.00 0.00 H new ATOM 0 HA SER A 30 -0.166 11.810 8.136 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.072 11.627 10.393 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.362 12.076 9.295 1.00 0.00 H new ATOM 0 HG SER A 30 -3.119 9.942 9.307 1.00 0.00 H new ATOM 415 N HIS A 31 -0.172 8.600 8.183 1.00 0.00 N ATOM 416 CA HIS A 31 0.628 7.407 8.437 1.00 0.00 C ATOM 417 C HIS A 31 1.808 7.328 7.473 1.00 0.00 C ATOM 418 O HIS A 31 2.812 6.678 7.760 1.00 0.00 O ATOM 419 CB HIS A 31 -0.236 6.152 8.307 1.00 0.00 C ATOM 420 CG HIS A 31 0.534 4.935 7.893 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.006 4.001 8.791 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.911 4.502 6.668 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.642 3.047 8.136 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.599 3.326 6.846 1.00 0.00 N ATOM 0 H HIS A 31 -0.974 8.448 7.571 1.00 0.00 H new ATOM 0 HA HIS A 31 1.016 7.469 9.454 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.724 5.956 9.262 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.025 6.338 7.578 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.883 4.041 9.803 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.709 4.990 5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.117 2.185 8.580 1.00 0.00 H new ATOM 432 N GLN A 32 1.677 7.994 6.330 1.00 0.00 N ATOM 433 CA GLN A 32 2.733 7.998 5.324 1.00 0.00 C ATOM 434 C GLN A 32 4.005 8.635 5.872 1.00 0.00 C ATOM 435 O GLN A 32 5.110 8.316 5.431 1.00 0.00 O ATOM 436 CB GLN A 32 2.271 8.747 4.073 1.00 0.00 C ATOM 437 CG GLN A 32 1.379 7.920 3.162 1.00 0.00 C ATOM 438 CD GLN A 32 0.794 8.732 2.023 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.185 9.877 1.797 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.149 8.141 1.298 1.00 0.00 N ATOM 0 H GLN A 32 0.851 8.537 6.078 1.00 0.00 H new ATOM 0 HA GLN A 32 2.952 6.964 5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.733 9.645 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.146 9.073 3.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.954 7.090 2.753 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.568 7.488 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.443 7.190 1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.579 8.638 0.518 1.00 0.00 H new ATOM 449 N ARG A 33 3.843 9.536 6.835 1.00 0.00 N ATOM 450 CA ARG A 33 4.978 10.219 7.442 1.00 0.00 C ATOM 451 C ARG A 33 5.848 9.238 8.224 1.00 0.00 C ATOM 452 O ARG A 33 7.017 9.510 8.498 1.00 0.00 O ATOM 453 CB ARG A 33 4.494 11.337 8.367 1.00 0.00 C ATOM 454 CG ARG A 33 3.772 12.459 7.640 1.00 0.00 C ATOM 455 CD ARG A 33 3.676 13.709 8.500 1.00 0.00 C ATOM 456 NE ARG A 33 2.776 14.704 7.922 1.00 0.00 N ATOM 457 CZ ARG A 33 2.293 15.740 8.599 1.00 0.00 C ATOM 458 NH1 ARG A 33 2.622 15.916 9.871 1.00 0.00 N ATOM 459 NH2 ARG A 33 1.479 16.602 8.003 1.00 0.00 N ATOM 0 H ARG A 33 2.936 9.810 7.212 1.00 0.00 H new ATOM 0 HA ARG A 33 5.578 10.653 6.642 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.826 10.913 9.117 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.350 11.752 8.900 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.299 12.692 6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.771 12.129 7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.325 13.438 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.668 14.144 8.619 1.00 0.00 H new ATOM 0 HE ARG A 33 2.503 14.597 6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.247 15.255 10.332 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.250 16.712 10.389 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.224 16.469 7.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.109 17.397 8.523 1.00 0.00 H new ATOM 473 N VAL A 34 5.268 8.096 8.581 1.00 0.00 N ATOM 474 CA VAL A 34 5.990 7.075 9.331 1.00 0.00 C ATOM 475 C VAL A 34 7.258 6.650 8.600 1.00 0.00 C ATOM 476 O VAL A 34 8.193 6.127 9.208 1.00 0.00 O ATOM 477 CB VAL A 34 5.111 5.833 9.576 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.146 4.908 8.370 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.561 5.103 10.833 1.00 0.00 C ATOM 0 H VAL A 34 4.301 7.855 8.363 1.00 0.00 H new ATOM 0 HA VAL A 34 6.258 7.517 10.291 1.00 0.00 H new ATOM 0 HB VAL A 34 4.081 6.160 9.722 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.520 4.037 8.561 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.772 5.438 7.494 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.171 4.585 8.189 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.930 4.229 10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.598 4.786 10.718 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.478 5.770 11.691 1.00 0.00 H new ATOM 489 N HIS A 35 7.285 6.877 7.291 1.00 0.00 N ATOM 490 CA HIS A 35 8.440 6.519 6.476 1.00 0.00 C ATOM 491 C HIS A 35 9.206 7.764 6.042 1.00 0.00 C ATOM 492 O HIS A 35 9.970 7.732 5.076 1.00 0.00 O ATOM 493 CB HIS A 35 7.997 5.724 5.247 1.00 0.00 C ATOM 494 CG HIS A 35 6.887 4.758 5.526 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.081 3.556 6.175 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.565 4.822 5.243 1.00 0.00 C ATOM 497 CE1 HIS A 35 5.927 2.922 6.276 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.990 3.669 5.719 1.00 0.00 N ATOM 0 H HIS A 35 6.520 7.307 6.772 1.00 0.00 H new ATOM 0 HA HIS A 35 9.102 5.899 7.081 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.676 6.419 4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.852 5.177 4.851 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.976 3.211 6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.057 5.629 4.737 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.775 1.957 6.736 1.00 0.00 H new