USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 THR OG1 : rot 180:sc=-0.00201 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.0467 K(o=-0.049,f=-1.8) USER MOD Set 2.1: A 15 CYS SG : rot -147:sc= -0.875 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.132 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.18 K(o=-2.9,f=-3.4) USER MOD Set 2.4: A 32 GLN : amide:sc= -1.01 K(o=-2.9,f=-4.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.315 (180deg=-0.315) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc=-0.00917 (180deg=-0.12) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.941 K(o=-0.94,f=-1.8) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.450 -10.226 -2.509 1.00 0.00 N ATOM 100 CA LYS A 11 -3.399 -9.120 -2.463 1.00 0.00 C ATOM 101 C LYS A 11 -3.725 -8.625 -3.869 1.00 0.00 C ATOM 102 O LYS A 11 -2.979 -8.850 -4.821 1.00 0.00 O ATOM 103 CB LYS A 11 -2.834 -7.971 -1.625 1.00 0.00 C ATOM 104 CG LYS A 11 -3.186 -8.064 -0.150 1.00 0.00 C ATOM 105 CD LYS A 11 -2.151 -7.365 0.715 1.00 0.00 C ATOM 106 CE LYS A 11 -2.427 -7.578 2.196 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.340 -7.021 3.048 1.00 0.00 N ATOM 0 HA LYS A 11 -4.318 -9.481 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.749 -7.954 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.207 -7.026 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.165 -7.617 0.020 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.258 -9.112 0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.157 -7.741 0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.151 -6.298 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.374 -7.107 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.535 -8.644 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.565 -7.186 4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.441 -7.488 2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.254 -5.999 2.876 1.00 0.00 H new ATOM 121 N PRO A 12 -4.866 -7.932 -4.003 1.00 0.00 N ATOM 122 CA PRO A 12 -5.316 -7.389 -5.288 1.00 0.00 C ATOM 123 C PRO A 12 -4.443 -6.233 -5.766 1.00 0.00 C ATOM 124 O PRO A 12 -4.500 -5.840 -6.932 1.00 0.00 O ATOM 125 CB PRO A 12 -6.735 -6.899 -4.989 1.00 0.00 C ATOM 126 CG PRO A 12 -6.739 -6.620 -3.525 1.00 0.00 C ATOM 127 CD PRO A 12 -5.804 -7.625 -2.910 1.00 0.00 C ATOM 0 HA PRO A 12 -5.266 -8.132 -6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.974 -6.004 -5.563 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.477 -7.653 -5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.407 -5.602 -3.321 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.743 -6.717 -3.112 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.289 -7.215 -2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.335 -8.516 -2.575 1.00 0.00 H new ATOM 135 N PHE A 13 -3.635 -5.693 -4.860 1.00 0.00 N ATOM 136 CA PHE A 13 -2.751 -4.582 -5.190 1.00 0.00 C ATOM 137 C PHE A 13 -1.550 -4.545 -4.248 1.00 0.00 C ATOM 138 O PHE A 13 -1.687 -4.252 -3.060 1.00 0.00 O ATOM 139 CB PHE A 13 -3.512 -3.257 -5.116 1.00 0.00 C ATOM 140 CG PHE A 13 -4.587 -3.124 -6.156 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.819 -3.734 -5.980 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.366 -2.390 -7.311 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.810 -3.614 -6.936 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.353 -2.267 -8.270 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.577 -2.879 -8.082 1.00 0.00 C ATOM 0 H PHE A 13 -3.574 -6.007 -3.891 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.389 -4.728 -6.208 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.960 -3.159 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.805 -2.435 -5.228 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.007 -4.310 -5.086 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.411 -1.909 -7.463 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.766 -4.095 -6.787 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.168 -1.693 -9.166 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.350 -2.783 -8.830 1.00 0.00 H new ATOM 155 N LYS A 14 -0.374 -4.844 -4.788 1.00 0.00 N ATOM 156 CA LYS A 14 0.853 -4.844 -3.999 1.00 0.00 C ATOM 157 C LYS A 14 1.967 -4.096 -4.724 1.00 0.00 C ATOM 158 O LYS A 14 1.906 -3.896 -5.938 1.00 0.00 O ATOM 159 CB LYS A 14 1.294 -6.280 -3.707 1.00 0.00 C ATOM 160 CG LYS A 14 1.370 -7.157 -4.944 1.00 0.00 C ATOM 161 CD LYS A 14 2.749 -7.108 -5.580 1.00 0.00 C ATOM 162 CE LYS A 14 2.933 -8.220 -6.601 1.00 0.00 C ATOM 163 NZ LYS A 14 2.416 -7.832 -7.942 1.00 0.00 N ATOM 0 H LYS A 14 -0.244 -5.090 -5.769 1.00 0.00 H new ATOM 0 HA LYS A 14 0.651 -4.333 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.272 -6.260 -3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.598 -6.727 -2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.128 -8.186 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.623 -6.832 -5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.894 -6.142 -6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.511 -7.194 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.991 -8.471 -6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.417 -9.117 -6.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.560 -8.616 -8.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.401 -7.617 -7.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.926 -6.991 -8.281 1.00 0.00 H new ATOM 177 N CYS A 15 2.984 -3.687 -3.974 1.00 0.00 N ATOM 178 CA CYS A 15 4.113 -2.963 -4.545 1.00 0.00 C ATOM 179 C CYS A 15 4.870 -3.834 -5.543 1.00 0.00 C ATOM 180 O CYS A 15 4.893 -5.058 -5.421 1.00 0.00 O ATOM 181 CB CYS A 15 5.060 -2.497 -3.437 1.00 0.00 C ATOM 182 SG CYS A 15 6.413 -1.424 -4.018 1.00 0.00 S ATOM 0 H CYS A 15 3.050 -3.845 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 15 3.724 -2.092 -5.072 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.484 -1.961 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.489 -3.372 -2.948 1.00 0.00 H new ATOM 0 HG CYS A 15 7.473 -1.632 -3.295 1.00 0.00 H new ATOM 187 N GLU A 16 5.489 -3.193 -6.530 1.00 0.00 N ATOM 188 CA GLU A 16 6.246 -3.910 -7.549 1.00 0.00 C ATOM 189 C GLU A 16 7.719 -4.011 -7.162 1.00 0.00 C ATOM 190 O GLU A 16 8.427 -4.913 -7.607 1.00 0.00 O ATOM 191 CB GLU A 16 6.110 -3.211 -8.903 1.00 0.00 C ATOM 192 CG GLU A 16 7.196 -2.182 -9.169 1.00 0.00 C ATOM 193 CD GLU A 16 8.391 -2.769 -9.895 1.00 0.00 C ATOM 194 OE1 GLU A 16 8.590 -3.999 -9.814 1.00 0.00 O ATOM 195 OE2 GLU A 16 9.128 -1.997 -10.544 1.00 0.00 O ATOM 0 H GLU A 16 5.481 -2.180 -6.645 1.00 0.00 H new ATOM 0 HA GLU A 16 5.838 -4.918 -7.626 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.131 -3.961 -9.693 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.137 -2.722 -8.954 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.781 -1.366 -9.761 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.525 -1.754 -8.222 1.00 0.00 H new ATOM 202 N GLU A 17 8.172 -3.077 -6.331 1.00 0.00 N ATOM 203 CA GLU A 17 9.560 -3.060 -5.885 1.00 0.00 C ATOM 204 C GLU A 17 9.833 -4.205 -4.914 1.00 0.00 C ATOM 205 O GLU A 17 10.678 -5.063 -5.169 1.00 0.00 O ATOM 206 CB GLU A 17 9.889 -1.722 -5.220 1.00 0.00 C ATOM 207 CG GLU A 17 10.085 -0.584 -6.208 1.00 0.00 C ATOM 208 CD GLU A 17 11.246 -0.824 -7.153 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.393 -0.920 -6.670 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.007 -0.917 -8.375 1.00 0.00 O ATOM 0 H GLU A 17 7.598 -2.323 -5.954 1.00 0.00 H new ATOM 0 HA GLU A 17 10.198 -3.189 -6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.085 -1.460 -4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.795 -1.835 -4.624 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.172 -0.450 -6.788 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.254 0.343 -5.660 1.00 0.00 H new ATOM 217 N CYS A 18 9.113 -4.210 -3.797 1.00 0.00 N ATOM 218 CA CYS A 18 9.277 -5.247 -2.785 1.00 0.00 C ATOM 219 C CYS A 18 8.115 -6.236 -2.827 1.00 0.00 C ATOM 220 O CYS A 18 8.320 -7.447 -2.896 1.00 0.00 O ATOM 221 CB CYS A 18 9.377 -4.619 -1.394 1.00 0.00 C ATOM 222 SG CYS A 18 8.048 -3.431 -1.016 1.00 0.00 S ATOM 0 H CYS A 18 8.410 -3.507 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 18 10.199 -5.787 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.363 -5.413 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.338 -4.113 -1.304 1.00 0.00 H new ATOM 0 HG CYS A 18 8.219 -2.956 0.182 1.00 0.00 H new ATOM 227 N GLY A 19 6.895 -5.709 -2.784 1.00 0.00 N ATOM 228 CA GLY A 19 5.719 -6.559 -2.818 1.00 0.00 C ATOM 229 C GLY A 19 4.703 -6.186 -1.757 1.00 0.00 C ATOM 230 O GLY A 19 3.710 -6.888 -1.563 1.00 0.00 O ATOM 0 H GLY A 19 6.700 -4.709 -2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.254 -6.491 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.021 -7.597 -2.679 1.00 0.00 H new ATOM 234 N LYS A 20 4.952 -5.079 -1.065 1.00 0.00 N ATOM 235 CA LYS A 20 4.052 -4.613 -0.017 1.00 0.00 C ATOM 236 C LYS A 20 2.598 -4.883 -0.388 1.00 0.00 C ATOM 237 O LYS A 20 2.207 -4.748 -1.547 1.00 0.00 O ATOM 238 CB LYS A 20 4.257 -3.117 0.232 1.00 0.00 C ATOM 239 CG LYS A 20 3.785 -2.657 1.600 1.00 0.00 C ATOM 240 CD LYS A 20 4.897 -2.741 2.631 1.00 0.00 C ATOM 241 CE LYS A 20 4.345 -2.956 4.032 1.00 0.00 C ATOM 242 NZ LYS A 20 3.824 -4.339 4.217 1.00 0.00 N ATOM 0 H LYS A 20 5.770 -4.488 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 20 4.283 -5.162 0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.316 -2.881 0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.725 -2.554 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.425 -1.630 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.943 -3.271 1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.571 -3.559 2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.486 -1.824 2.608 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.128 -2.762 4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.546 -2.239 4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.742 -4.546 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.888 -4.420 3.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.477 -5.018 3.777 1.00 0.00 H new ATOM 256 N GLY A 21 1.799 -5.265 0.605 1.00 0.00 N ATOM 257 CA GLY A 21 0.396 -5.547 0.361 1.00 0.00 C ATOM 258 C GLY A 21 -0.478 -4.319 0.525 1.00 0.00 C ATOM 259 O GLY A 21 -0.203 -3.459 1.362 1.00 0.00 O ATOM 0 H GLY A 21 2.098 -5.384 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.278 -5.941 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.060 -6.323 1.048 1.00 0.00 H new ATOM 263 N PHE A 22 -1.535 -4.236 -0.277 1.00 0.00 N ATOM 264 CA PHE A 22 -2.451 -3.104 -0.219 1.00 0.00 C ATOM 265 C PHE A 22 -3.855 -3.518 -0.649 1.00 0.00 C ATOM 266 O PHE A 22 -4.095 -4.676 -0.992 1.00 0.00 O ATOM 267 CB PHE A 22 -1.947 -1.966 -1.110 1.00 0.00 C ATOM 268 CG PHE A 22 -0.522 -1.576 -0.835 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.189 -0.889 0.320 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.483 -1.897 -1.733 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.121 -0.529 0.576 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.794 -1.541 -1.483 1.00 0.00 C ATOM 273 CZ PHE A 22 2.114 -0.854 -0.328 1.00 0.00 C ATOM 0 H PHE A 22 -1.778 -4.940 -0.974 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.494 -2.756 0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.039 -2.265 -2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.587 -1.095 -0.970 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.962 -0.631 1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.239 -2.432 -2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.368 0.006 1.481 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.568 -1.800 -2.190 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.138 -0.572 -0.132 1.00 0.00 H new ATOM 283 N TYR A 23 -4.779 -2.563 -0.628 1.00 0.00 N ATOM 284 CA TYR A 23 -6.160 -2.828 -1.013 1.00 0.00 C ATOM 285 C TYR A 23 -6.630 -1.838 -2.075 1.00 0.00 C ATOM 286 O TYR A 23 -7.453 -2.168 -2.929 1.00 0.00 O ATOM 287 CB TYR A 23 -7.076 -2.754 0.210 1.00 0.00 C ATOM 288 CG TYR A 23 -6.746 -3.774 1.276 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.509 -5.103 0.944 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.671 -3.410 2.615 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.207 -6.038 1.915 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.369 -4.339 3.592 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.138 -5.651 3.237 1.00 0.00 C ATOM 294 OH TYR A 23 -5.838 -6.580 4.208 1.00 0.00 O ATOM 0 H TYR A 23 -4.596 -1.599 -0.349 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.206 -3.833 -1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.011 -1.755 0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.108 -2.896 -0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.562 -5.410 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.852 -2.383 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.026 -7.067 1.640 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.314 -4.039 4.628 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.828 -6.144 5.086 1.00 0.00 H new ATOM 304 N THR A 24 -6.099 -0.620 -2.014 1.00 0.00 N ATOM 305 CA THR A 24 -6.463 0.420 -2.968 1.00 0.00 C ATOM 306 C THR A 24 -5.234 0.949 -3.699 1.00 0.00 C ATOM 307 O THR A 24 -4.204 1.221 -3.084 1.00 0.00 O ATOM 308 CB THR A 24 -7.179 1.593 -2.274 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.309 2.198 -1.311 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.452 1.121 -1.589 1.00 0.00 C ATOM 0 H THR A 24 -5.416 -0.330 -1.314 1.00 0.00 H new ATOM 0 HA THR A 24 -7.143 -0.035 -3.688 1.00 0.00 H new ATOM 0 HB THR A 24 -7.445 2.328 -3.034 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.772 2.944 -0.875 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.940 1.967 -1.106 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.125 0.688 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.205 0.369 -0.840 1.00 0.00 H new ATOM 318 N ASN A 25 -5.351 1.095 -5.015 1.00 0.00 N ATOM 319 CA ASN A 25 -4.248 1.593 -5.829 1.00 0.00 C ATOM 320 C ASN A 25 -3.531 2.743 -5.129 1.00 0.00 C ATOM 321 O ASN A 25 -2.306 2.742 -5.006 1.00 0.00 O ATOM 322 CB ASN A 25 -4.763 2.054 -7.194 1.00 0.00 C ATOM 323 CG ASN A 25 -5.850 3.105 -7.078 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.990 2.798 -6.727 1.00 0.00 O ATOM 325 ND2 ASN A 25 -5.502 4.352 -7.373 1.00 0.00 N ATOM 0 H ASN A 25 -6.198 0.876 -5.540 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.538 0.779 -5.971 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.933 2.456 -7.775 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.149 1.195 -7.742 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.191 5.102 -7.313 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.545 4.560 -7.659 1.00 0.00 H new ATOM 332 N SER A 26 -4.303 3.724 -4.672 1.00 0.00 N ATOM 333 CA SER A 26 -3.741 4.882 -3.986 1.00 0.00 C ATOM 334 C SER A 26 -2.739 4.450 -2.920 1.00 0.00 C ATOM 335 O SER A 26 -1.618 4.954 -2.867 1.00 0.00 O ATOM 336 CB SER A 26 -4.856 5.713 -3.347 1.00 0.00 C ATOM 337 OG SER A 26 -4.338 6.893 -2.757 1.00 0.00 O ATOM 0 H SER A 26 -5.319 3.740 -4.764 1.00 0.00 H new ATOM 0 HA SER A 26 -3.219 5.492 -4.724 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.597 5.975 -4.102 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.369 5.119 -2.590 1.00 0.00 H new ATOM 0 HG SER A 26 -5.070 7.407 -2.357 1.00 0.00 H new ATOM 343 N GLN A 27 -3.153 3.513 -2.074 1.00 0.00 N ATOM 344 CA GLN A 27 -2.292 3.012 -1.008 1.00 0.00 C ATOM 345 C GLN A 27 -1.011 2.414 -1.579 1.00 0.00 C ATOM 346 O GLN A 27 0.087 2.701 -1.100 1.00 0.00 O ATOM 347 CB GLN A 27 -3.032 1.964 -0.176 1.00 0.00 C ATOM 348 CG GLN A 27 -3.897 2.559 0.923 1.00 0.00 C ATOM 349 CD GLN A 27 -4.970 1.602 1.405 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.046 0.459 0.954 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.806 2.065 2.326 1.00 0.00 N ATOM 0 H GLN A 27 -4.078 3.085 -2.105 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.025 3.852 -0.366 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.659 1.365 -0.836 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.304 1.288 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.265 2.843 1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.368 3.471 0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.706 3.019 2.672 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.548 1.466 2.688 1.00 0.00 H new ATOM 360 N CYS A 28 -1.158 1.582 -2.604 1.00 0.00 N ATOM 361 CA CYS A 28 -0.012 0.942 -3.240 1.00 0.00 C ATOM 362 C CYS A 28 0.981 1.983 -3.747 1.00 0.00 C ATOM 363 O CYS A 28 2.192 1.824 -3.598 1.00 0.00 O ATOM 364 CB CYS A 28 -0.474 0.055 -4.397 1.00 0.00 C ATOM 365 SG CYS A 28 0.873 -0.595 -5.413 1.00 0.00 S ATOM 0 H CYS A 28 -2.059 1.335 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 28 0.487 0.324 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.046 -0.780 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.150 0.628 -5.032 1.00 0.00 H new ATOM 0 HG CYS A 28 0.382 -1.334 -6.363 1.00 0.00 H new ATOM 371 N TYR A 29 0.459 3.047 -4.346 1.00 0.00 N ATOM 372 CA TYR A 29 1.299 4.113 -4.879 1.00 0.00 C ATOM 373 C TYR A 29 1.967 4.895 -3.752 1.00 0.00 C ATOM 374 O TYR A 29 3.179 5.112 -3.765 1.00 0.00 O ATOM 375 CB TYR A 29 0.470 5.059 -5.749 1.00 0.00 C ATOM 376 CG TYR A 29 1.300 6.076 -6.499 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.051 7.027 -5.819 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.333 6.086 -7.888 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.810 7.958 -6.501 1.00 0.00 C ATOM 380 CE2 TYR A 29 2.090 7.013 -8.578 1.00 0.00 C ATOM 381 CZ TYR A 29 2.827 7.947 -7.880 1.00 0.00 C ATOM 382 OH TYR A 29 3.583 8.872 -8.563 1.00 0.00 O ATOM 0 H TYR A 29 -0.542 3.195 -4.475 1.00 0.00 H new ATOM 0 HA TYR A 29 2.077 3.656 -5.491 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.104 4.471 -6.466 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.249 5.583 -5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.041 7.038 -4.739 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.757 5.356 -8.438 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.387 8.691 -5.957 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.105 7.006 -9.658 1.00 0.00 H new ATOM 0 HH TYR A 29 3.486 8.726 -9.527 1.00 0.00 H new ATOM 392 N SER A 30 1.167 5.315 -2.777 1.00 0.00 N ATOM 393 CA SER A 30 1.678 6.076 -1.643 1.00 0.00 C ATOM 394 C SER A 30 2.992 5.484 -1.140 1.00 0.00 C ATOM 395 O SER A 30 3.900 6.212 -0.737 1.00 0.00 O ATOM 396 CB SER A 30 0.649 6.098 -0.511 1.00 0.00 C ATOM 397 OG SER A 30 0.938 7.125 0.421 1.00 0.00 O ATOM 0 H SER A 30 0.162 5.141 -2.750 1.00 0.00 H new ATOM 0 HA SER A 30 1.863 7.097 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.348 6.248 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.642 5.133 -0.003 1.00 0.00 H new ATOM 0 HG SER A 30 0.265 7.119 1.134 1.00 0.00 H new ATOM 403 N HIS A 31 3.085 4.159 -1.166 1.00 0.00 N ATOM 404 CA HIS A 31 4.287 3.468 -0.713 1.00 0.00 C ATOM 405 C HIS A 31 5.331 3.410 -1.824 1.00 0.00 C ATOM 406 O HIS A 31 6.510 3.678 -1.594 1.00 0.00 O ATOM 407 CB HIS A 31 3.943 2.053 -0.248 1.00 0.00 C ATOM 408 CG HIS A 31 5.096 1.100 -0.324 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.864 0.759 0.769 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.609 0.413 -1.371 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.801 -0.095 0.397 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.668 -0.322 -0.897 1.00 0.00 N ATOM 0 H HIS A 31 2.343 3.542 -1.496 1.00 0.00 H new ATOM 0 HA HIS A 31 4.703 4.027 0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.584 2.095 0.780 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.124 1.669 -0.856 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.252 0.438 -2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.549 -0.533 1.042 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.256 -0.942 -1.454 1.00 0.00 H new ATOM 420 N GLN A 32 4.890 3.060 -3.028 1.00 0.00 N ATOM 421 CA GLN A 32 5.788 2.966 -4.173 1.00 0.00 C ATOM 422 C GLN A 32 6.704 4.183 -4.247 1.00 0.00 C ATOM 423 O GLN A 32 7.924 4.049 -4.340 1.00 0.00 O ATOM 424 CB GLN A 32 4.984 2.838 -5.468 1.00 0.00 C ATOM 425 CG GLN A 32 4.683 1.400 -5.858 1.00 0.00 C ATOM 426 CD GLN A 32 5.761 0.795 -6.735 1.00 0.00 C ATOM 427 OE1 GLN A 32 6.938 0.786 -6.375 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.363 0.285 -7.895 1.00 0.00 N ATOM 0 H GLN A 32 3.917 2.837 -3.236 1.00 0.00 H new ATOM 0 HA GLN A 32 6.406 2.077 -4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.045 3.380 -5.358 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.535 3.317 -6.277 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.574 0.798 -4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.729 1.362 -6.384 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.377 0.314 -8.153 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.044 -0.136 -8.528 1.00 0.00 H new