USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 178:sc= -0.643 USER MOD Set 1.2: A 16 HIS :FLIP no HD1:sc= 0.129 F(o=-2.8,f=-1.4) USER MOD Set 1.3: A 18 CYS SG : rot -51:sc= -0.0283 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.11 K(o=-1.4,f=-5.8!) USER MOD Set 1.5: A 32 GLN : amide:sc= 0.399 K(o=-1.4,f=-2.2) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -0.169 X(o=-1.4,f=-1.5) USER MOD Single : A 11 ASN : amide:sc= -1.19 K(o=-1.2,f=-4.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.77! C(o=-1.8!,f=-2.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -74:sc= 0.397 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.034 -1.069 -1.998 1.00 0.00 N ATOM 103 CA ASN A 11 10.032 -0.664 -1.019 1.00 0.00 C ATOM 104 C ASN A 11 10.023 -1.614 0.175 1.00 0.00 C ATOM 105 O ASN A 11 9.248 -2.569 0.234 1.00 0.00 O ATOM 106 CB ASN A 11 8.645 -0.625 -1.664 1.00 0.00 C ATOM 107 CG ASN A 11 8.488 0.538 -2.625 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.731 1.691 -2.268 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.079 0.239 -3.853 1.00 0.00 N ATOM 0 HA ASN A 11 10.289 0.334 -0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.468 -1.559 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.886 -0.554 -0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.955 0.979 -4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.889 -0.731 -4.105 1.00 0.00 H new ATOM 116 N PRO A 12 10.905 -1.348 1.150 1.00 0.00 N ATOM 117 CA PRO A 12 11.017 -2.166 2.361 1.00 0.00 C ATOM 118 C PRO A 12 9.809 -2.014 3.278 1.00 0.00 C ATOM 119 O PRO A 12 9.702 -2.695 4.299 1.00 0.00 O ATOM 120 CB PRO A 12 12.276 -1.623 3.041 1.00 0.00 C ATOM 121 CG PRO A 12 12.397 -0.221 2.550 1.00 0.00 C ATOM 122 CD PRO A 12 11.859 -0.226 1.146 1.00 0.00 C ATOM 0 HA PRO A 12 11.066 -3.230 2.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.185 -1.656 4.127 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.154 -2.212 2.777 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.832 0.464 3.182 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.435 0.111 2.569 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.370 0.716 0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.651 -0.375 0.413 1.00 0.00 H new ATOM 130 N TYR A 13 8.901 -1.118 2.908 1.00 0.00 N ATOM 131 CA TYR A 13 7.700 -0.875 3.699 1.00 0.00 C ATOM 132 C TYR A 13 6.444 -1.206 2.899 1.00 0.00 C ATOM 133 O TYR A 13 6.015 -0.427 2.048 1.00 0.00 O ATOM 134 CB TYR A 13 7.654 0.582 4.161 1.00 0.00 C ATOM 135 CG TYR A 13 8.916 1.035 4.861 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.066 0.882 6.234 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.958 1.617 4.149 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.217 1.295 6.877 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.112 2.032 4.784 1.00 0.00 C ATOM 140 CZ TYR A 13 11.237 1.869 6.148 1.00 0.00 C ATOM 141 OH TYR A 13 12.385 2.282 6.784 1.00 0.00 O ATOM 0 H TYR A 13 8.974 -0.548 2.065 1.00 0.00 H new ATOM 0 HA TYR A 13 7.734 -1.526 4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.477 1.223 3.297 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.807 0.714 4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.269 0.433 6.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.864 1.747 3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.317 1.169 7.945 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.913 2.482 4.216 1.00 0.00 H new ATOM 0 HH TYR A 13 13.004 2.663 6.127 1.00 0.00 H new ATOM 151 N GLU A 14 5.860 -2.367 3.179 1.00 0.00 N ATOM 152 CA GLU A 14 4.653 -2.801 2.485 1.00 0.00 C ATOM 153 C GLU A 14 3.467 -2.864 3.443 1.00 0.00 C ATOM 154 O GLU A 14 3.617 -3.223 4.612 1.00 0.00 O ATOM 155 CB GLU A 14 4.874 -4.171 1.840 1.00 0.00 C ATOM 156 CG GLU A 14 5.422 -4.096 0.425 1.00 0.00 C ATOM 157 CD GLU A 14 6.279 -5.294 0.067 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.060 -6.377 0.648 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.171 -5.149 -0.796 1.00 0.00 O ATOM 0 H GLU A 14 6.203 -3.023 3.881 1.00 0.00 H new ATOM 0 HA GLU A 14 4.431 -2.072 1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.563 -4.747 2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.929 -4.714 1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.592 -4.024 -0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.012 -3.186 0.316 1.00 0.00 H new ATOM 166 N CYS A 15 2.289 -2.511 2.941 1.00 0.00 N ATOM 167 CA CYS A 15 1.077 -2.525 3.750 1.00 0.00 C ATOM 168 C CYS A 15 0.649 -3.956 4.064 1.00 0.00 C ATOM 169 O CYS A 15 0.568 -4.801 3.172 1.00 0.00 O ATOM 170 CB CYS A 15 -0.054 -1.790 3.026 1.00 0.00 C ATOM 171 SG CYS A 15 -1.567 -1.591 4.020 1.00 0.00 S ATOM 0 H CYS A 15 2.148 -2.211 1.976 1.00 0.00 H new ATOM 0 HA CYS A 15 1.291 -2.014 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.302 -0.805 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.300 -2.333 2.114 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.452 -0.928 3.336 1.00 0.00 H new ATOM 176 N HIS A 16 0.375 -4.220 5.338 1.00 0.00 N ATOM 177 CA HIS A 16 -0.045 -5.548 5.770 1.00 0.00 C ATOM 178 C HIS A 16 -1.565 -5.679 5.721 1.00 0.00 C ATOM 179 O HIS A 16 -2.150 -6.488 6.441 1.00 0.00 O ATOM 180 CB HIS A 16 0.457 -5.829 7.186 1.00 0.00 C ATOM 181 CG HIS A 16 -0.004 -4.824 8.196 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.250 -4.466 8.584 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.864 -4.050 8.938 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.114 -3.494 9.545 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.171 -3.262 9.740 1.00 0.00 N flip ATOM 0 H HIS A 16 0.436 -3.532 6.089 1.00 0.00 H new ATOM 0 HA HIS A 16 0.388 -6.279 5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.121 -6.820 7.492 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.547 -5.851 7.179 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.942 -4.083 8.873 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.926 -3.000 10.058 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.562 -2.588 10.398 1.00 0.00 H new ATOM 193 N GLU A 17 -2.196 -4.878 4.868 1.00 0.00 N ATOM 194 CA GLU A 17 -3.647 -4.905 4.728 1.00 0.00 C ATOM 195 C GLU A 17 -4.049 -5.215 3.289 1.00 0.00 C ATOM 196 O GLU A 17 -4.817 -6.142 3.032 1.00 0.00 O ATOM 197 CB GLU A 17 -4.248 -3.566 5.160 1.00 0.00 C ATOM 198 CG GLU A 17 -3.885 -3.166 6.581 1.00 0.00 C ATOM 199 CD GLU A 17 -4.827 -2.125 7.152 1.00 0.00 C ATOM 200 OE1 GLU A 17 -6.037 -2.414 7.262 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.354 -1.019 7.490 1.00 0.00 O ATOM 0 H GLU A 17 -1.726 -4.203 4.264 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.034 -5.694 5.373 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.911 -2.788 4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.333 -3.619 5.072 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.898 -4.050 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.867 -2.777 6.596 1.00 0.00 H new ATOM 208 N CYS A 18 -3.524 -4.431 2.353 1.00 0.00 N ATOM 209 CA CYS A 18 -3.827 -4.619 0.939 1.00 0.00 C ATOM 210 C CYS A 18 -2.635 -5.224 0.203 1.00 0.00 C ATOM 211 O CYS A 18 -2.787 -6.161 -0.580 1.00 0.00 O ATOM 212 CB CYS A 18 -4.213 -3.284 0.297 1.00 0.00 C ATOM 213 SG CYS A 18 -2.904 -2.019 0.368 1.00 0.00 S ATOM 0 H CYS A 18 -2.886 -3.659 2.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.668 -5.309 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.479 -3.458 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.104 -2.898 0.793 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.467 -1.914 1.588 1.00 0.00 H new ATOM 218 N GLY A 19 -1.449 -4.682 0.462 1.00 0.00 N ATOM 219 CA GLY A 19 -0.249 -5.181 -0.184 1.00 0.00 C ATOM 220 C GLY A 19 0.522 -4.089 -0.899 1.00 0.00 C ATOM 221 O GLY A 19 1.288 -4.363 -1.823 1.00 0.00 O ATOM 0 H GLY A 19 -1.298 -3.907 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.395 -5.647 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.521 -5.957 -0.899 1.00 0.00 H new ATOM 225 N LYS A 20 0.317 -2.847 -0.474 1.00 0.00 N ATOM 226 CA LYS A 20 0.998 -1.709 -1.079 1.00 0.00 C ATOM 227 C LYS A 20 2.471 -1.683 -0.685 1.00 0.00 C ATOM 228 O LYS A 20 2.906 -2.447 0.176 1.00 0.00 O ATOM 229 CB LYS A 20 0.323 -0.402 -0.658 1.00 0.00 C ATOM 230 CG LYS A 20 0.718 0.790 -1.512 1.00 0.00 C ATOM 231 CD LYS A 20 -0.297 1.916 -1.403 1.00 0.00 C ATOM 232 CE LYS A 20 -1.391 1.783 -2.451 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.089 3.077 -2.691 1.00 0.00 N ATOM 0 H LYS A 20 -0.316 -2.603 0.288 1.00 0.00 H new ATOM 0 HA LYS A 20 0.932 -1.812 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.758 -0.530 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.574 -0.192 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.698 1.152 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.807 0.479 -2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.742 1.911 -0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.207 2.875 -1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.958 1.425 -3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.114 1.034 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.827 2.945 -3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.524 3.406 -1.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.403 3.785 -3.024 1.00 0.00 H new ATOM 247 N ALA A 21 3.233 -0.797 -1.318 1.00 0.00 N ATOM 248 CA ALA A 21 4.656 -0.669 -1.030 1.00 0.00 C ATOM 249 C ALA A 21 5.082 0.795 -1.005 1.00 0.00 C ATOM 250 O ALA A 21 4.592 1.608 -1.789 1.00 0.00 O ATOM 251 CB ALA A 21 5.473 -1.441 -2.055 1.00 0.00 C ATOM 0 H ALA A 21 2.888 -0.157 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 21 4.841 -1.090 -0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.534 -1.337 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.197 -2.495 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.275 -1.045 -3.051 1.00 0.00 H new ATOM 257 N PHE A 22 5.996 1.125 -0.099 1.00 0.00 N ATOM 258 CA PHE A 22 6.487 2.493 0.029 1.00 0.00 C ATOM 259 C PHE A 22 7.993 2.509 0.273 1.00 0.00 C ATOM 260 O PHE A 22 8.573 1.516 0.713 1.00 0.00 O ATOM 261 CB PHE A 22 5.766 3.211 1.171 1.00 0.00 C ATOM 262 CG PHE A 22 4.274 3.034 1.144 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.702 1.814 1.465 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.445 4.088 0.797 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.330 1.648 1.440 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.072 3.929 0.771 1.00 0.00 C ATOM 267 CZ PHE A 22 1.514 2.707 1.094 1.00 0.00 C ATOM 0 H PHE A 22 6.412 0.464 0.558 1.00 0.00 H new ATOM 0 HA PHE A 22 6.282 3.015 -0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.150 2.842 2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.998 4.275 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.335 0.983 1.738 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.876 5.045 0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.897 0.691 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.437 4.759 0.499 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.442 2.580 1.076 1.00 0.00 H new ATOM 277 N SER A 23 8.620 3.645 -0.016 1.00 0.00 N ATOM 278 CA SER A 23 10.060 3.791 0.167 1.00 0.00 C ATOM 279 C SER A 23 10.409 3.919 1.647 1.00 0.00 C ATOM 280 O SER A 23 11.266 3.198 2.158 1.00 0.00 O ATOM 281 CB SER A 23 10.571 5.014 -0.596 1.00 0.00 C ATOM 282 OG SER A 23 11.913 4.831 -1.013 1.00 0.00 O ATOM 0 H SER A 23 8.154 4.477 -0.378 1.00 0.00 H new ATOM 0 HA SER A 23 10.544 2.897 -0.227 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.938 5.195 -1.465 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.501 5.898 0.038 1.00 0.00 H new ATOM 0 HG SER A 23 12.216 5.626 -1.500 1.00 0.00 H new ATOM 288 N ARG A 24 9.738 4.841 2.329 1.00 0.00 N ATOM 289 CA ARG A 24 9.977 5.066 3.750 1.00 0.00 C ATOM 290 C ARG A 24 8.853 4.468 4.591 1.00 0.00 C ATOM 291 O ARG A 24 7.829 4.036 4.062 1.00 0.00 O ATOM 292 CB ARG A 24 10.103 6.563 4.037 1.00 0.00 C ATOM 293 CG ARG A 24 10.808 7.337 2.936 1.00 0.00 C ATOM 294 CD ARG A 24 11.558 8.538 3.492 1.00 0.00 C ATOM 295 NE ARG A 24 12.685 8.140 4.331 1.00 0.00 N ATOM 296 CZ ARG A 24 13.672 8.960 4.674 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.670 10.217 4.252 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.663 8.524 5.441 1.00 0.00 N ATOM 0 H ARG A 24 9.024 5.445 1.921 1.00 0.00 H new ATOM 0 HA ARG A 24 10.911 4.572 4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.107 6.981 4.183 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.647 6.701 4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.505 6.680 2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.077 7.672 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.919 9.153 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.873 9.155 4.074 1.00 0.00 H new ATOM 0 HE ARG A 24 12.716 7.179 4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.910 10.556 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.429 10.845 4.517 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.668 7.558 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.420 9.155 5.704 1.00 0.00 H new ATOM 312 N LYS A 25 9.052 4.446 5.905 1.00 0.00 N ATOM 313 CA LYS A 25 8.056 3.903 6.821 1.00 0.00 C ATOM 314 C LYS A 25 6.809 4.780 6.851 1.00 0.00 C ATOM 315 O LYS A 25 5.688 4.286 6.722 1.00 0.00 O ATOM 316 CB LYS A 25 8.642 3.781 8.230 1.00 0.00 C ATOM 317 CG LYS A 25 7.647 3.278 9.260 1.00 0.00 C ATOM 318 CD LYS A 25 7.407 1.784 9.121 1.00 0.00 C ATOM 319 CE LYS A 25 6.778 1.200 10.377 1.00 0.00 C ATOM 320 NZ LYS A 25 6.364 -0.217 10.183 1.00 0.00 N ATOM 0 H LYS A 25 9.895 4.798 6.359 1.00 0.00 H new ATOM 0 HA LYS A 25 7.773 2.912 6.465 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.496 3.105 8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.017 4.755 8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.017 3.496 10.262 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.703 3.811 9.146 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.756 1.597 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.352 1.280 8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.489 1.261 11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.910 1.796 10.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.940 -0.578 11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.667 -0.273 9.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.196 -0.791 9.938 1.00 0.00 H new ATOM 334 N TYR A 26 7.011 6.082 7.021 1.00 0.00 N ATOM 335 CA TYR A 26 5.902 7.027 7.069 1.00 0.00 C ATOM 336 C TYR A 26 5.066 6.952 5.795 1.00 0.00 C ATOM 337 O TYR A 26 3.836 6.982 5.844 1.00 0.00 O ATOM 338 CB TYR A 26 6.426 8.451 7.265 1.00 0.00 C ATOM 339 CG TYR A 26 6.661 9.193 5.969 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.852 9.046 5.268 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.694 10.042 5.445 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.073 9.722 4.084 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.905 10.721 4.261 1.00 0.00 C ATOM 344 CZ TYR A 26 7.096 10.558 3.584 1.00 0.00 C ATOM 345 OH TYR A 26 7.310 11.234 2.405 1.00 0.00 O ATOM 0 H TYR A 26 7.932 6.507 7.128 1.00 0.00 H new ATOM 0 HA TYR A 26 5.268 6.760 7.914 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.714 9.011 7.871 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.360 8.412 7.826 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.618 8.391 5.656 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.761 10.173 5.973 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.005 9.597 3.553 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.142 11.376 3.867 1.00 0.00 H new ATOM 0 HH TYR A 26 6.523 11.779 2.193 1.00 0.00 H new ATOM 355 N GLN A 27 5.743 6.853 4.656 1.00 0.00 N ATOM 356 CA GLN A 27 5.064 6.773 3.368 1.00 0.00 C ATOM 357 C GLN A 27 3.983 5.697 3.388 1.00 0.00 C ATOM 358 O GLN A 27 2.998 5.777 2.653 1.00 0.00 O ATOM 359 CB GLN A 27 6.070 6.481 2.254 1.00 0.00 C ATOM 360 CG GLN A 27 7.035 7.626 1.991 1.00 0.00 C ATOM 361 CD GLN A 27 7.723 7.512 0.644 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.324 6.714 -0.204 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.763 8.312 0.441 1.00 0.00 N ATOM 0 H GLN A 27 6.761 6.826 4.599 1.00 0.00 H new ATOM 0 HA GLN A 27 4.590 7.735 3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.640 5.589 2.515 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.528 6.256 1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.494 8.571 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.788 7.650 2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.059 8.959 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.265 8.280 -0.446 1.00 0.00 H new ATOM 372 N LEU A 28 4.174 4.690 4.234 1.00 0.00 N ATOM 373 CA LEU A 28 3.216 3.596 4.350 1.00 0.00 C ATOM 374 C LEU A 28 2.125 3.933 5.360 1.00 0.00 C ATOM 375 O LEU A 28 0.937 3.750 5.090 1.00 0.00 O ATOM 376 CB LEU A 28 3.930 2.308 4.764 1.00 0.00 C ATOM 377 CG LEU A 28 3.046 1.212 5.359 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.871 0.917 4.440 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.858 -0.050 5.612 1.00 0.00 C ATOM 0 H LEU A 28 4.983 4.609 4.849 1.00 0.00 H new ATOM 0 HA LEU A 28 2.750 3.449 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.439 1.902 3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.700 2.561 5.493 1.00 0.00 H new ATOM 0 HG LEU A 28 2.655 1.565 6.313 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.253 0.134 4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.275 1.820 4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.242 0.585 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.212 -0.819 6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.279 -0.407 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.665 0.171 6.310 1.00 0.00 H new ATOM 391 N ILE A 29 2.534 4.429 6.523 1.00 0.00 N ATOM 392 CA ILE A 29 1.591 4.795 7.572 1.00 0.00 C ATOM 393 C ILE A 29 0.483 5.690 7.027 1.00 0.00 C ATOM 394 O ILE A 29 -0.699 5.458 7.282 1.00 0.00 O ATOM 395 CB ILE A 29 2.295 5.519 8.735 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.039 4.513 9.615 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.286 6.306 9.557 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.320 4.000 8.996 1.00 0.00 C ATOM 0 H ILE A 29 3.513 4.587 6.762 1.00 0.00 H new ATOM 0 HA ILE A 29 1.156 3.867 7.943 1.00 0.00 H new ATOM 0 HB ILE A 29 3.022 6.218 8.322 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.269 4.981 10.572 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.382 3.669 9.823 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.799 6.812 10.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.797 7.045 8.922 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.538 5.625 9.963 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.794 3.291 9.675 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.095 3.503 8.052 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.996 4.835 8.814 1.00 0.00 H new ATOM 410 N SER A 30 0.873 6.713 6.274 1.00 0.00 N ATOM 411 CA SER A 30 -0.087 7.645 5.693 1.00 0.00 C ATOM 412 C SER A 30 -1.152 6.900 4.894 1.00 0.00 C ATOM 413 O SER A 30 -2.304 7.329 4.822 1.00 0.00 O ATOM 414 CB SER A 30 0.630 8.654 4.794 1.00 0.00 C ATOM 415 OG SER A 30 -0.262 9.658 4.342 1.00 0.00 O ATOM 0 H SER A 30 1.847 6.918 6.052 1.00 0.00 H new ATOM 0 HA SER A 30 -0.577 8.179 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.453 9.114 5.342 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.066 8.138 3.938 1.00 0.00 H new ATOM 0 HG SER A 30 0.221 10.291 3.771 1.00 0.00 H new ATOM 421 N HIS A 31 -0.758 5.781 4.294 1.00 0.00 N ATOM 422 CA HIS A 31 -1.677 4.975 3.499 1.00 0.00 C ATOM 423 C HIS A 31 -2.623 4.184 4.399 1.00 0.00 C ATOM 424 O HIS A 31 -3.837 4.193 4.198 1.00 0.00 O ATOM 425 CB HIS A 31 -0.900 4.021 2.593 1.00 0.00 C ATOM 426 CG HIS A 31 -1.753 2.962 1.965 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.540 3.190 0.855 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.939 1.663 2.296 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.174 2.077 0.533 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.827 1.135 1.391 1.00 0.00 N ATOM 0 H HIS A 31 0.192 5.412 4.343 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.270 5.649 2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.412 4.597 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.111 3.543 3.174 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.475 1.139 3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.860 1.957 -0.292 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.164 0.172 1.383 1.00 0.00 H new ATOM 438 N GLN A 32 -2.057 3.502 5.389 1.00 0.00 N ATOM 439 CA GLN A 32 -2.850 2.705 6.318 1.00 0.00 C ATOM 440 C GLN A 32 -4.028 3.510 6.857 1.00 0.00 C ATOM 441 O GLN A 32 -5.053 2.946 7.240 1.00 0.00 O ATOM 442 CB GLN A 32 -1.978 2.215 7.476 1.00 0.00 C ATOM 443 CG GLN A 32 -0.763 1.420 7.028 1.00 0.00 C ATOM 444 CD GLN A 32 -0.176 0.574 8.141 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.206 1.089 9.192 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.103 -0.733 7.916 1.00 0.00 N ATOM 0 H GLN A 32 -1.053 3.485 5.569 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.240 1.843 5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.645 3.074 8.058 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.583 1.596 8.139 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.043 0.775 6.195 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.001 2.106 6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.432 -1.117 7.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.282 -1.353 8.629 1.00 0.00 H new ATOM 455 N ARG A 33 -3.873 4.829 6.885 1.00 0.00 N ATOM 456 CA ARG A 33 -4.924 5.711 7.379 1.00 0.00 C ATOM 457 C ARG A 33 -6.242 5.444 6.659 1.00 0.00 C ATOM 458 O ARG A 33 -7.319 5.586 7.239 1.00 0.00 O ATOM 459 CB ARG A 33 -4.518 7.175 7.197 1.00 0.00 C ATOM 460 CG ARG A 33 -3.153 7.506 7.778 1.00 0.00 C ATOM 461 CD ARG A 33 -3.146 7.376 9.293 1.00 0.00 C ATOM 462 NE ARG A 33 -3.596 8.600 9.949 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.716 8.727 11.266 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.422 7.709 12.063 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.132 9.873 11.789 1.00 0.00 N ATOM 0 H ARG A 33 -3.030 5.311 6.572 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.063 5.509 8.441 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.518 7.414 6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.267 7.812 7.667 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.403 6.840 7.351 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.874 8.522 7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.790 6.548 9.589 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.139 7.133 9.631 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.831 9.402 9.364 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.103 6.826 11.665 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.515 7.809 13.074 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.360 10.659 11.180 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.224 9.969 12.800 1.00 0.00 H new ATOM 479 N THR A 34 -6.149 5.056 5.391 1.00 0.00 N ATOM 480 CA THR A 34 -7.333 4.770 4.590 1.00 0.00 C ATOM 481 C THR A 34 -8.061 3.535 5.107 1.00 0.00 C ATOM 482 O THR A 34 -9.288 3.450 5.038 1.00 0.00 O ATOM 483 CB THR A 34 -6.971 4.556 3.109 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.360 3.273 2.934 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.027 5.644 2.620 1.00 0.00 C ATOM 0 H THR A 34 -5.266 4.933 4.896 1.00 0.00 H new ATOM 0 HA THR A 34 -7.988 5.637 4.674 1.00 0.00 H new ATOM 0 HB THR A 34 -7.889 4.603 2.523 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.447 3.294 3.290 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.785 5.472 1.571 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.507 6.617 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.111 5.624 3.211 1.00 0.00 H new ATOM 493 N HIS A 35 -7.299 2.578 5.627 1.00 0.00 N ATOM 494 CA HIS A 35 -7.873 1.347 6.158 1.00 0.00 C ATOM 495 C HIS A 35 -8.501 1.586 7.528 1.00 0.00 C ATOM 496 O HIS A 35 -9.440 0.894 7.920 1.00 0.00 O ATOM 497 CB HIS A 35 -6.800 0.261 6.258 1.00 0.00 C ATOM 498 CG HIS A 35 -6.385 -0.295 4.931 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.209 -1.081 4.154 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.225 -0.173 4.244 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.573 -1.420 3.047 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.367 -0.882 3.077 1.00 0.00 N ATOM 0 H HIS A 35 -6.282 2.631 5.692 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.654 1.015 5.474 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.924 0.672 6.760 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.174 -0.551 6.882 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.351 0.379 4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.971 -2.033 2.252 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.657 -0.978 2.351 1.00 0.00 H new