USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 26 SER OG : rot 180:sc= -0.0743 USER MOD Set 1.2: A 27 ASN : amide:sc=-0.00166 K(o=-0.076,f=-1.4) USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -0.745 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= 0.51 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 164:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.19! K(o=-8.2!,f=-11) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -5.77! C(o=-8.2!,f=-9.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.849 USER MOD Single : A 30 THR OG1 : rot 68:sc= 0.153 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.968 -6.871 -8.369 1.00 0.00 N ATOM 103 CA LYS A 11 -3.152 -7.459 -7.313 1.00 0.00 C ATOM 104 C LYS A 11 -3.987 -7.727 -6.065 1.00 0.00 C ATOM 105 O LYS A 11 -5.008 -7.083 -5.823 1.00 0.00 O ATOM 106 CB LYS A 11 -1.983 -6.533 -6.969 1.00 0.00 C ATOM 107 CG LYS A 11 -0.734 -6.799 -7.791 1.00 0.00 C ATOM 108 CD LYS A 11 -0.754 -6.029 -9.100 1.00 0.00 C ATOM 109 CE LYS A 11 -1.416 -6.832 -10.209 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.046 -6.323 -11.559 1.00 0.00 N ATOM 0 HA LYS A 11 -2.760 -8.409 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.293 -5.499 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.742 -6.643 -5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.148 -6.518 -7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.653 -7.866 -7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.288 -5.089 -8.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.266 -5.777 -9.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.125 -7.879 -10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.499 -6.792 -10.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.517 -6.897 -12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.347 -5.332 -11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.015 -6.385 -11.683 1.00 0.00 H new ATOM 124 N PRO A 12 -3.545 -8.698 -5.253 1.00 0.00 N ATOM 125 CA PRO A 12 -4.236 -9.071 -4.016 1.00 0.00 C ATOM 126 C PRO A 12 -4.130 -7.992 -2.944 1.00 0.00 C ATOM 127 O PRO A 12 -5.039 -7.817 -2.133 1.00 0.00 O ATOM 128 CB PRO A 12 -3.506 -10.340 -3.570 1.00 0.00 C ATOM 129 CG PRO A 12 -2.148 -10.228 -4.174 1.00 0.00 C ATOM 130 CD PRO A 12 -2.335 -9.506 -5.480 1.00 0.00 C ATOM 0 HA PRO A 12 -5.305 -9.211 -4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.452 -10.404 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.021 -11.236 -3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.473 -9.679 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.708 -11.213 -4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.474 -8.882 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.466 -10.202 -6.309 1.00 0.00 H new ATOM 138 N TYR A 13 -3.014 -7.270 -2.947 1.00 0.00 N ATOM 139 CA TYR A 13 -2.789 -6.208 -1.973 1.00 0.00 C ATOM 140 C TYR A 13 -3.097 -4.841 -2.576 1.00 0.00 C ATOM 141 O TYR A 13 -2.972 -4.641 -3.784 1.00 0.00 O ATOM 142 CB TYR A 13 -1.343 -6.244 -1.475 1.00 0.00 C ATOM 143 CG TYR A 13 -0.938 -7.576 -0.886 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.274 -7.912 0.420 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.218 -8.499 -1.635 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.905 -9.128 0.962 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.153 -9.718 -1.102 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.192 -10.027 0.197 1.00 0.00 C ATOM 149 OH TYR A 13 0.178 -11.240 0.733 1.00 0.00 O ATOM 0 H TYR A 13 -2.252 -7.401 -3.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.461 -6.373 -1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.676 -6.005 -2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.207 -5.467 -0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.833 -7.211 1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.056 -8.259 -2.652 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.173 -9.373 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.710 -10.425 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 13 0.673 -11.756 0.063 1.00 0.00 H new ATOM 159 N ARG A 14 -3.500 -3.904 -1.725 1.00 0.00 N ATOM 160 CA ARG A 14 -3.828 -2.555 -2.172 1.00 0.00 C ATOM 161 C ARG A 14 -3.662 -1.550 -1.036 1.00 0.00 C ATOM 162 O ARG A 14 -3.912 -1.865 0.127 1.00 0.00 O ATOM 163 CB ARG A 14 -5.261 -2.506 -2.706 1.00 0.00 C ATOM 164 CG ARG A 14 -5.676 -1.134 -3.211 1.00 0.00 C ATOM 165 CD ARG A 14 -6.302 -0.299 -2.104 1.00 0.00 C ATOM 166 NE ARG A 14 -7.605 -0.819 -1.698 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.546 -0.076 -1.126 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.330 1.211 -0.893 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.707 -0.621 -0.785 1.00 0.00 N ATOM 0 H ARG A 14 -3.607 -4.054 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.140 -2.288 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.363 -3.228 -3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.945 -2.815 -1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.806 -0.614 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.387 -1.246 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.635 -0.280 -1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.412 0.731 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.803 -1.806 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.439 1.634 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.055 1.778 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.877 -1.611 -0.962 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.429 -0.050 -0.346 1.00 0.00 H new ATOM 183 N CYS A 15 -3.237 -0.339 -1.382 1.00 0.00 N ATOM 184 CA CYS A 15 -3.036 0.712 -0.392 1.00 0.00 C ATOM 185 C CYS A 15 -4.345 1.442 -0.101 1.00 0.00 C ATOM 186 O CYS A 15 -4.896 2.118 -0.968 1.00 0.00 O ATOM 187 CB CYS A 15 -1.983 1.707 -0.882 1.00 0.00 C ATOM 188 SG CYS A 15 -1.355 2.823 0.414 1.00 0.00 S ATOM 0 H CYS A 15 -3.025 -0.062 -2.340 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.686 0.247 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.146 1.154 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.411 2.306 -1.686 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.207 2.388 0.843 1.00 0.00 H new ATOM 193 N ALA A 16 -4.834 1.300 1.126 1.00 0.00 N ATOM 194 CA ALA A 16 -6.076 1.946 1.533 1.00 0.00 C ATOM 195 C ALA A 16 -5.891 3.455 1.664 1.00 0.00 C ATOM 196 O ALA A 16 -6.858 4.192 1.855 1.00 0.00 O ATOM 197 CB ALA A 16 -6.572 1.358 2.845 1.00 0.00 C ATOM 0 H ALA A 16 -4.389 0.743 1.856 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.823 1.762 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.500 1.850 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.751 0.290 2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.821 1.512 3.620 1.00 0.00 H new ATOM 203 N GLU A 17 -4.645 3.905 1.561 1.00 0.00 N ATOM 204 CA GLU A 17 -4.336 5.326 1.670 1.00 0.00 C ATOM 205 C GLU A 17 -4.563 6.036 0.338 1.00 0.00 C ATOM 206 O GLU A 17 -5.405 6.928 0.233 1.00 0.00 O ATOM 207 CB GLU A 17 -2.888 5.522 2.124 1.00 0.00 C ATOM 208 CG GLU A 17 -2.572 4.859 3.455 1.00 0.00 C ATOM 209 CD GLU A 17 -3.544 5.257 4.549 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.353 6.335 5.150 1.00 0.00 O ATOM 211 OE2 GLU A 17 -4.495 4.489 4.804 1.00 0.00 O ATOM 0 H GLU A 17 -3.834 3.307 1.402 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.005 5.761 2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.220 5.123 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.682 6.589 2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.593 3.776 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.560 5.126 3.759 1.00 0.00 H new ATOM 218 N CYS A 18 -3.805 5.633 -0.677 1.00 0.00 N ATOM 219 CA CYS A 18 -3.922 6.230 -2.002 1.00 0.00 C ATOM 220 C CYS A 18 -4.738 5.336 -2.931 1.00 0.00 C ATOM 221 O CYS A 18 -5.655 5.799 -3.608 1.00 0.00 O ATOM 222 CB CYS A 18 -2.534 6.472 -2.599 1.00 0.00 C ATOM 223 SG CYS A 18 -1.469 4.995 -2.628 1.00 0.00 S ATOM 0 H CYS A 18 -3.104 4.896 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.438 7.185 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.648 6.844 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.036 7.255 -2.027 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.494 4.419 -1.463 1.00 0.00 H new ATOM 228 N GLY A 19 -4.396 4.051 -2.958 1.00 0.00 N ATOM 229 CA GLY A 19 -5.106 3.112 -3.807 1.00 0.00 C ATOM 230 C GLY A 19 -4.181 2.370 -4.752 1.00 0.00 C ATOM 231 O GLY A 19 -4.610 1.885 -5.799 1.00 0.00 O ATOM 0 H GLY A 19 -3.640 3.644 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.636 2.392 -3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.858 3.648 -4.386 1.00 0.00 H new ATOM 235 N LYS A 20 -2.908 2.282 -4.382 1.00 0.00 N ATOM 236 CA LYS A 20 -1.919 1.594 -5.203 1.00 0.00 C ATOM 237 C LYS A 20 -2.063 0.081 -5.076 1.00 0.00 C ATOM 238 O LYS A 20 -2.674 -0.416 -4.131 1.00 0.00 O ATOM 239 CB LYS A 20 -0.505 2.019 -4.798 1.00 0.00 C ATOM 240 CG LYS A 20 0.012 3.223 -5.566 1.00 0.00 C ATOM 241 CD LYS A 20 1.461 3.525 -5.219 1.00 0.00 C ATOM 242 CE LYS A 20 1.943 4.797 -5.900 1.00 0.00 C ATOM 243 NZ LYS A 20 3.342 5.134 -5.517 1.00 0.00 N ATOM 0 H LYS A 20 -2.537 2.679 -3.519 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.091 1.871 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.494 2.247 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.175 1.181 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.076 3.038 -6.637 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.606 4.092 -5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.564 3.628 -4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.091 2.688 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.882 4.676 -6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.284 5.624 -5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.727 5.830 -6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.352 5.535 -4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.925 4.273 -5.539 1.00 0.00 H new ATOM 257 N ALA A 21 -1.495 -0.645 -6.033 1.00 0.00 N ATOM 258 CA ALA A 21 -1.557 -2.102 -6.025 1.00 0.00 C ATOM 259 C ALA A 21 -0.187 -2.708 -5.744 1.00 0.00 C ATOM 260 O ALA A 21 0.842 -2.136 -6.103 1.00 0.00 O ATOM 261 CB ALA A 21 -2.101 -2.613 -7.351 1.00 0.00 C ATOM 0 H ALA A 21 -0.987 -0.249 -6.824 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.231 -2.409 -5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.142 -3.702 -7.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.103 -2.215 -7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.448 -2.289 -8.161 1.00 0.00 H new ATOM 267 N PHE A 22 -0.181 -3.870 -5.098 1.00 0.00 N ATOM 268 CA PHE A 22 1.064 -4.553 -4.766 1.00 0.00 C ATOM 269 C PHE A 22 0.889 -6.067 -4.841 1.00 0.00 C ATOM 270 O PHE A 22 -0.100 -6.615 -4.354 1.00 0.00 O ATOM 271 CB PHE A 22 1.534 -4.151 -3.367 1.00 0.00 C ATOM 272 CG PHE A 22 1.928 -2.706 -3.259 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.962 -1.718 -3.148 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.263 -2.335 -3.268 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.322 -0.387 -3.050 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.628 -1.005 -3.169 1.00 0.00 C ATOM 277 CZ PHE A 22 2.656 -0.030 -3.059 1.00 0.00 C ATOM 0 H PHE A 22 -1.024 -4.358 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 22 1.819 -4.255 -5.494 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.737 -4.356 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.384 -4.773 -3.085 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.083 -1.991 -3.138 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.027 -3.093 -3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.560 0.374 -2.966 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.672 -0.729 -3.178 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.939 1.009 -2.980 1.00 0.00 H new ATOM 287 N THR A 23 1.858 -6.739 -5.455 1.00 0.00 N ATOM 288 CA THR A 23 1.812 -8.189 -5.596 1.00 0.00 C ATOM 289 C THR A 23 2.082 -8.880 -4.264 1.00 0.00 C ATOM 290 O THR A 23 1.431 -9.868 -3.923 1.00 0.00 O ATOM 291 CB THR A 23 2.835 -8.686 -6.635 1.00 0.00 C ATOM 292 OG1 THR A 23 4.161 -8.335 -6.223 1.00 0.00 O ATOM 293 CG2 THR A 23 2.549 -8.087 -8.004 1.00 0.00 C ATOM 0 H THR A 23 2.684 -6.302 -5.863 1.00 0.00 H new ATOM 0 HA THR A 23 0.808 -8.441 -5.937 1.00 0.00 H new ATOM 0 HB THR A 23 2.752 -9.771 -6.705 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.474 -8.974 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.284 -8.452 -8.722 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.550 -8.379 -8.327 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.608 -7.000 -7.945 1.00 0.00 H new ATOM 301 N ASP A 24 3.044 -8.354 -3.515 1.00 0.00 N ATOM 302 CA ASP A 24 3.399 -8.919 -2.218 1.00 0.00 C ATOM 303 C ASP A 24 3.193 -7.897 -1.105 1.00 0.00 C ATOM 304 O ASP A 24 3.434 -6.704 -1.291 1.00 0.00 O ATOM 305 CB ASP A 24 4.852 -9.396 -2.226 1.00 0.00 C ATOM 306 CG ASP A 24 5.072 -10.565 -3.166 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.798 -10.414 -4.375 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.517 -11.632 -2.693 1.00 0.00 O ATOM 0 H ASP A 24 3.592 -7.537 -3.783 1.00 0.00 H new ATOM 0 HA ASP A 24 2.746 -9.771 -2.030 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.501 -8.571 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.142 -9.686 -1.216 1.00 0.00 H new ATOM 313 N ARG A 25 2.744 -8.372 0.053 1.00 0.00 N ATOM 314 CA ARG A 25 2.503 -7.499 1.195 1.00 0.00 C ATOM 315 C ARG A 25 3.765 -6.722 1.562 1.00 0.00 C ATOM 316 O ARG A 25 3.743 -5.496 1.665 1.00 0.00 O ATOM 317 CB ARG A 25 2.027 -8.316 2.397 1.00 0.00 C ATOM 318 CG ARG A 25 1.695 -7.471 3.616 1.00 0.00 C ATOM 319 CD ARG A 25 0.276 -6.927 3.546 1.00 0.00 C ATOM 320 NE ARG A 25 -0.217 -6.515 4.857 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.490 -6.227 5.106 1.00 0.00 C ATOM 322 NH1 ARG A 25 -2.392 -6.305 4.138 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.862 -5.860 6.326 1.00 0.00 N ATOM 0 H ARG A 25 2.540 -9.357 0.224 1.00 0.00 H new ATOM 0 HA ARG A 25 1.726 -6.786 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.144 -8.887 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.800 -9.037 2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.812 -8.071 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.400 -6.643 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.247 -6.077 2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.385 -7.689 3.133 1.00 0.00 H new ATOM 0 HE ARG A 25 0.452 -6.444 5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.110 -6.587 3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.369 -6.083 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.170 -5.799 7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.839 -5.639 6.516 1.00 0.00 H new ATOM 337 N SER A 26 4.863 -7.446 1.757 1.00 0.00 N ATOM 338 CA SER A 26 6.133 -6.825 2.117 1.00 0.00 C ATOM 339 C SER A 26 6.348 -5.535 1.332 1.00 0.00 C ATOM 340 O SER A 26 6.790 -4.527 1.883 1.00 0.00 O ATOM 341 CB SER A 26 7.289 -7.793 1.856 1.00 0.00 C ATOM 342 OG SER A 26 7.521 -7.947 0.466 1.00 0.00 O ATOM 0 H SER A 26 4.899 -8.462 1.672 1.00 0.00 H new ATOM 0 HA SER A 26 6.104 -6.583 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.193 -7.424 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.063 -8.763 2.300 1.00 0.00 H new ATOM 0 HG SER A 26 8.265 -8.569 0.325 1.00 0.00 H new ATOM 348 N ASN A 27 6.031 -5.574 0.042 1.00 0.00 N ATOM 349 CA ASN A 27 6.190 -4.408 -0.820 1.00 0.00 C ATOM 350 C ASN A 27 5.256 -3.282 -0.389 1.00 0.00 C ATOM 351 O ASN A 27 5.685 -2.142 -0.200 1.00 0.00 O ATOM 352 CB ASN A 27 5.916 -4.784 -2.277 1.00 0.00 C ATOM 353 CG ASN A 27 6.933 -5.768 -2.822 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.890 -6.132 -2.137 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.731 -6.204 -4.060 1.00 0.00 N ATOM 0 H ASN A 27 5.663 -6.400 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 27 7.218 -4.058 -0.730 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.918 -5.216 -2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.923 -3.882 -2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.382 -6.867 -4.480 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.924 -5.876 -4.591 1.00 0.00 H new ATOM 362 N LEU A 28 3.978 -3.608 -0.234 1.00 0.00 N ATOM 363 CA LEU A 28 2.981 -2.624 0.175 1.00 0.00 C ATOM 364 C LEU A 28 3.445 -1.861 1.412 1.00 0.00 C ATOM 365 O LEU A 28 3.370 -0.633 1.461 1.00 0.00 O ATOM 366 CB LEU A 28 1.644 -3.311 0.458 1.00 0.00 C ATOM 367 CG LEU A 28 0.574 -2.447 1.128 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.182 -1.287 0.225 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.645 -3.286 1.480 1.00 0.00 C ATOM 0 H LEU A 28 3.607 -4.546 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 28 2.852 -1.913 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.243 -3.684 -0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.831 -4.179 1.091 1.00 0.00 H new ATOM 0 HG LEU A 28 0.988 -2.039 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.580 -0.683 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.058 -0.671 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.213 -1.674 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.396 -2.655 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.061 -3.723 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.353 -4.082 2.165 1.00 0.00 H new ATOM 381 N PHE A 29 3.927 -2.597 2.408 1.00 0.00 N ATOM 382 CA PHE A 29 4.406 -1.990 3.645 1.00 0.00 C ATOM 383 C PHE A 29 5.483 -0.948 3.358 1.00 0.00 C ATOM 384 O PHE A 29 5.461 0.154 3.908 1.00 0.00 O ATOM 385 CB PHE A 29 4.955 -3.064 4.586 1.00 0.00 C ATOM 386 CG PHE A 29 3.897 -3.733 5.416 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.182 -3.015 6.361 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.618 -5.080 5.251 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.207 -3.627 7.125 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.644 -5.698 6.012 1.00 0.00 C ATOM 391 CZ PHE A 29 1.939 -4.971 6.952 1.00 0.00 C ATOM 0 H PHE A 29 3.996 -3.614 2.383 1.00 0.00 H new ATOM 0 HA PHE A 29 3.564 -1.492 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.475 -3.820 3.997 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.693 -2.612 5.249 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.389 -1.965 6.502 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.168 -5.653 4.519 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.655 -3.055 7.856 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.434 -6.748 5.872 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.180 -5.453 7.550 1.00 0.00 H new ATOM 401 N THR A 30 6.428 -1.305 2.494 1.00 0.00 N ATOM 402 CA THR A 30 7.516 -0.404 2.134 1.00 0.00 C ATOM 403 C THR A 30 6.980 0.907 1.572 1.00 0.00 C ATOM 404 O THR A 30 7.578 1.967 1.763 1.00 0.00 O ATOM 405 CB THR A 30 8.459 -1.046 1.099 1.00 0.00 C ATOM 406 OG1 THR A 30 8.995 -2.269 1.618 1.00 0.00 O ATOM 407 CG2 THR A 30 9.594 -0.100 0.742 1.00 0.00 C ATOM 0 H THR A 30 6.462 -2.213 2.030 1.00 0.00 H new ATOM 0 HA THR A 30 8.075 -0.203 3.048 1.00 0.00 H new ATOM 0 HB THR A 30 7.885 -1.255 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.278 -2.932 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.247 -0.575 0.010 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.184 0.818 0.321 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.166 0.136 1.639 1.00 0.00 H new ATOM 415 N HIS A 31 5.849 0.830 0.878 1.00 0.00 N ATOM 416 CA HIS A 31 5.232 2.013 0.288 1.00 0.00 C ATOM 417 C HIS A 31 4.452 2.799 1.338 1.00 0.00 C ATOM 418 O HIS A 31 4.520 4.027 1.382 1.00 0.00 O ATOM 419 CB HIS A 31 4.303 1.612 -0.859 1.00 0.00 C ATOM 420 CG HIS A 31 3.324 2.679 -1.238 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.662 3.771 -2.009 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.008 2.817 -0.949 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.597 4.536 -2.176 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.580 3.978 -1.543 1.00 0.00 N ATOM 0 H HIS A 31 5.341 -0.039 0.710 1.00 0.00 H new ATOM 0 HA HIS A 31 6.026 2.650 -0.103 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.905 1.357 -1.731 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.756 0.713 -0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.407 2.139 -0.361 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.564 5.460 -2.735 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.631 4.350 -1.502 1.00 0.00 H new ATOM 432 N GLN A 32 3.713 2.083 2.178 1.00 0.00 N ATOM 433 CA GLN A 32 2.920 2.715 3.226 1.00 0.00 C ATOM 434 C GLN A 32 3.770 3.681 4.044 1.00 0.00 C ATOM 435 O GLN A 32 3.245 4.539 4.754 1.00 0.00 O ATOM 436 CB GLN A 32 2.308 1.654 4.142 1.00 0.00 C ATOM 437 CG GLN A 32 1.196 0.852 3.486 1.00 0.00 C ATOM 438 CD GLN A 32 0.427 0.002 4.478 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.933 -0.335 5.549 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.804 -0.351 4.126 1.00 0.00 N ATOM 0 H GLN A 32 3.646 1.065 2.154 1.00 0.00 H new ATOM 0 HA GLN A 32 2.118 3.279 2.750 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.093 0.972 4.469 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.916 2.140 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.507 1.534 2.987 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.622 0.209 2.716 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.184 -0.050 3.229 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.369 -0.924 4.753 1.00 0.00 H new ATOM 449 N LYS A 33 5.087 3.536 3.941 1.00 0.00 N ATOM 450 CA LYS A 33 6.011 4.396 4.670 1.00 0.00 C ATOM 451 C LYS A 33 5.688 5.868 4.433 1.00 0.00 C ATOM 452 O LYS A 33 5.649 6.663 5.372 1.00 0.00 O ATOM 453 CB LYS A 33 7.453 4.105 4.246 1.00 0.00 C ATOM 454 CG LYS A 33 8.018 2.830 4.847 1.00 0.00 C ATOM 455 CD LYS A 33 9.537 2.852 4.875 1.00 0.00 C ATOM 456 CE LYS A 33 10.124 2.593 3.496 1.00 0.00 C ATOM 457 NZ LYS A 33 11.612 2.622 3.512 1.00 0.00 N ATOM 0 H LYS A 33 5.538 2.830 3.359 1.00 0.00 H new ATOM 0 HA LYS A 33 5.901 4.185 5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.496 4.035 3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.085 4.945 4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.636 2.704 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.676 1.972 4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.881 3.819 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.900 2.098 5.574 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.784 1.623 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.754 3.343 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.973 2.441 2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.938 3.556 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.967 1.889 4.159 1.00 0.00 H new ATOM 471 N ILE A 34 5.455 6.222 3.174 1.00 0.00 N ATOM 472 CA ILE A 34 5.133 7.598 2.815 1.00 0.00 C ATOM 473 C ILE A 34 3.812 8.033 3.440 1.00 0.00 C ATOM 474 O ILE A 34 3.476 9.218 3.446 1.00 0.00 O ATOM 475 CB ILE A 34 5.049 7.776 1.288 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.852 7.006 0.727 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.339 7.313 0.629 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.257 7.632 -0.514 1.00 0.00 C ATOM 0 H ILE A 34 5.483 5.576 2.385 1.00 0.00 H new ATOM 0 HA ILE A 34 5.939 8.223 3.201 1.00 0.00 H new ATOM 0 HB ILE A 34 4.911 8.835 1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.162 5.987 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.081 6.939 1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.264 7.445 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.174 7.902 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.505 6.260 0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.413 7.032 -0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.916 8.641 -0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.013 7.674 -1.298 1.00 0.00 H new ATOM 490 N HIS A 35 3.066 7.068 3.968 1.00 0.00 N ATOM 491 CA HIS A 35 1.782 7.351 4.598 1.00 0.00 C ATOM 492 C HIS A 35 1.924 7.417 6.116 1.00 0.00 C ATOM 493 O HIS A 35 1.449 8.357 6.755 1.00 0.00 O ATOM 494 CB HIS A 35 0.755 6.284 4.217 1.00 0.00 C ATOM 495 CG HIS A 35 0.290 6.382 2.797 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.309 7.510 2.277 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.339 5.484 1.785 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.609 7.301 1.007 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.226 6.079 0.684 1.00 0.00 N ATOM 0 H HIS A 35 3.329 6.083 3.972 1.00 0.00 H new ATOM 0 HA HIS A 35 1.437 8.321 4.240 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.189 5.298 4.381 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.106 6.367 4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.747 4.485 1.834 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.086 8.009 0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.333 5.647 -0.234 1.00 0.00 H new