USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -2.58! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0799 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.99! C(o=-7.1!,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.66 K(o=-7.1,f=-7.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.069) USER MOD Single : A 36 SER OG : rot 180:sc=-0.000227 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.289 -1.564 0.682 1.00 0.00 N ATOM 100 CA ARG A 11 15.173 -0.335 -0.093 1.00 0.00 C ATOM 101 C ARG A 11 15.531 0.880 0.758 1.00 0.00 C ATOM 102 O ARG A 11 15.526 0.831 1.988 1.00 0.00 O ATOM 103 CB ARG A 11 13.753 -0.185 -0.642 1.00 0.00 C ATOM 104 CG ARG A 11 13.550 -0.850 -1.993 1.00 0.00 C ATOM 105 CD ARG A 11 13.464 -2.363 -1.863 1.00 0.00 C ATOM 106 NE ARG A 11 12.179 -2.794 -1.318 1.00 0.00 N ATOM 107 CZ ARG A 11 11.053 -2.817 -2.023 1.00 0.00 C ATOM 108 NH1 ARG A 11 11.054 -2.436 -3.293 1.00 0.00 N ATOM 109 NH2 ARG A 11 9.923 -3.222 -1.457 1.00 0.00 N ATOM 0 HA ARG A 11 15.873 -0.393 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.049 -0.611 0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.516 0.875 -0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.637 -0.471 -2.453 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.374 -0.587 -2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.614 -2.820 -2.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.268 -2.718 -1.218 1.00 0.00 H new ATOM 0 HE ARG A 11 12.144 -3.093 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.921 -2.124 -3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.188 -2.455 -3.832 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.919 -3.516 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.059 -3.239 -1.999 1.00 0.00 H new ATOM 123 N PRO A 12 15.851 1.998 0.089 1.00 0.00 N ATOM 124 CA PRO A 12 16.217 3.247 0.764 1.00 0.00 C ATOM 125 C PRO A 12 15.032 3.893 1.473 1.00 0.00 C ATOM 126 O PRO A 12 15.190 4.530 2.514 1.00 0.00 O ATOM 127 CB PRO A 12 16.706 4.138 -0.381 1.00 0.00 C ATOM 128 CG PRO A 12 16.017 3.611 -1.592 1.00 0.00 C ATOM 129 CD PRO A 12 15.878 2.129 -1.377 1.00 0.00 C ATOM 0 HA PRO A 12 16.960 3.085 1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.453 5.183 -0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.790 4.086 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 15.041 4.080 -1.721 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.594 3.822 -2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.967 1.741 -1.832 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.712 1.580 -1.814 1.00 0.00 H new ATOM 137 N PHE A 13 13.843 3.724 0.902 1.00 0.00 N ATOM 138 CA PHE A 13 12.630 4.291 1.479 1.00 0.00 C ATOM 139 C PHE A 13 11.611 3.198 1.785 1.00 0.00 C ATOM 140 O PHE A 13 11.705 2.083 1.271 1.00 0.00 O ATOM 141 CB PHE A 13 12.020 5.321 0.527 1.00 0.00 C ATOM 142 CG PHE A 13 12.837 6.574 0.395 1.00 0.00 C ATOM 143 CD1 PHE A 13 14.103 6.536 -0.167 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.340 7.791 0.833 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.858 7.687 -0.290 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.089 8.946 0.713 1.00 0.00 C ATOM 147 CZ PHE A 13 14.350 8.894 0.152 1.00 0.00 C ATOM 0 H PHE A 13 13.694 3.199 0.040 1.00 0.00 H new ATOM 0 HA PHE A 13 12.898 4.785 2.413 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.902 4.869 -0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 13 11.022 5.583 0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.505 5.595 -0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.355 7.837 1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.843 7.643 -0.731 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.689 9.888 1.057 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.938 9.795 0.059 1.00 0.00 H new ATOM 157 N LYS A 14 10.637 3.525 2.628 1.00 0.00 N ATOM 158 CA LYS A 14 9.598 2.573 3.004 1.00 0.00 C ATOM 159 C LYS A 14 8.301 3.294 3.356 1.00 0.00 C ATOM 160 O LYS A 14 8.318 4.444 3.796 1.00 0.00 O ATOM 161 CB LYS A 14 10.061 1.724 4.191 1.00 0.00 C ATOM 162 CG LYS A 14 9.047 0.680 4.623 1.00 0.00 C ATOM 163 CD LYS A 14 9.312 0.198 6.040 1.00 0.00 C ATOM 164 CE LYS A 14 8.225 -0.752 6.518 1.00 0.00 C ATOM 165 NZ LYS A 14 8.448 -2.141 6.029 1.00 0.00 N ATOM 0 H LYS A 14 10.545 4.443 3.064 1.00 0.00 H new ATOM 0 HA LYS A 14 9.411 1.922 2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.994 1.225 3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.276 2.380 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.043 1.100 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.081 -0.167 3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.279 -0.304 6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.370 1.054 6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.195 -0.751 7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.254 -0.397 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.686 -2.758 6.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.451 -2.147 4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.363 -2.490 6.380 1.00 0.00 H new ATOM 179 N CYS A 15 7.178 2.611 3.160 1.00 0.00 N ATOM 180 CA CYS A 15 5.872 3.185 3.457 1.00 0.00 C ATOM 181 C CYS A 15 5.427 2.823 4.872 1.00 0.00 C ATOM 182 O CYS A 15 5.692 1.722 5.354 1.00 0.00 O ATOM 183 CB CYS A 15 4.834 2.697 2.444 1.00 0.00 C ATOM 184 SG CYS A 15 3.119 3.150 2.859 1.00 0.00 S ATOM 0 H CYS A 15 7.147 1.659 2.796 1.00 0.00 H new ATOM 0 HA CYS A 15 5.956 4.270 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.079 3.105 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.903 1.612 2.364 1.00 0.00 H new ATOM 0 HG CYS A 15 2.316 2.695 1.943 1.00 0.00 H new ATOM 189 N ASN A 16 4.750 3.757 5.531 1.00 0.00 N ATOM 190 CA ASN A 16 4.268 3.537 6.890 1.00 0.00 C ATOM 191 C ASN A 16 2.829 3.031 6.882 1.00 0.00 C ATOM 192 O ASN A 16 2.393 2.356 7.813 1.00 0.00 O ATOM 193 CB ASN A 16 4.362 4.830 7.702 1.00 0.00 C ATOM 194 CG ASN A 16 5.728 5.017 8.335 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.154 4.215 9.166 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.420 6.080 7.944 1.00 0.00 N ATOM 0 H ASN A 16 4.522 4.674 5.146 1.00 0.00 H new ATOM 0 HA ASN A 16 4.898 2.778 7.354 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.145 5.679 7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.601 4.822 8.482 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.345 6.259 8.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.027 6.718 7.252 1.00 0.00 H new ATOM 203 N GLU A 17 2.096 3.364 5.823 1.00 0.00 N ATOM 204 CA GLU A 17 0.706 2.944 5.695 1.00 0.00 C ATOM 205 C GLU A 17 0.598 1.422 5.665 1.00 0.00 C ATOM 206 O GLU A 17 -0.091 0.820 6.490 1.00 0.00 O ATOM 207 CB GLU A 17 0.086 3.535 4.427 1.00 0.00 C ATOM 208 CG GLU A 17 0.322 5.028 4.274 1.00 0.00 C ATOM 209 CD GLU A 17 -0.557 5.855 5.192 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.686 5.410 5.490 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.118 6.945 5.612 1.00 0.00 O ATOM 0 H GLU A 17 2.442 3.923 5.043 1.00 0.00 H new ATOM 0 HA GLU A 17 0.160 3.313 6.564 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.496 3.020 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.987 3.344 4.434 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.369 5.250 4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.135 5.318 3.240 1.00 0.00 H new ATOM 218 N CYS A 18 1.283 0.805 4.708 1.00 0.00 N ATOM 219 CA CYS A 18 1.265 -0.646 4.568 1.00 0.00 C ATOM 220 C CYS A 18 2.664 -1.228 4.754 1.00 0.00 C ATOM 221 O CYS A 18 2.844 -2.228 5.447 1.00 0.00 O ATOM 222 CB CYS A 18 0.715 -1.040 3.196 1.00 0.00 C ATOM 223 SG CYS A 18 1.714 -0.442 1.795 1.00 0.00 S ATOM 0 H CYS A 18 1.858 1.288 4.017 1.00 0.00 H new ATOM 0 HA CYS A 18 0.615 -1.053 5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.647 -2.127 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.299 -0.652 3.098 1.00 0.00 H new ATOM 0 HG CYS A 18 1.170 -0.827 0.679 1.00 0.00 H new ATOM 228 N GLY A 19 3.651 -0.593 4.129 1.00 0.00 N ATOM 229 CA GLY A 19 5.020 -1.062 4.238 1.00 0.00 C ATOM 230 C GLY A 19 5.707 -1.162 2.891 1.00 0.00 C ATOM 231 O GLY A 19 6.781 -1.754 2.775 1.00 0.00 O ATOM 0 H GLY A 19 3.527 0.237 3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.583 -0.385 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.029 -2.039 4.720 1.00 0.00 H new ATOM 235 N LYS A 20 5.087 -0.584 1.868 1.00 0.00 N ATOM 236 CA LYS A 20 5.645 -0.611 0.521 1.00 0.00 C ATOM 237 C LYS A 20 7.087 -0.115 0.519 1.00 0.00 C ATOM 238 O LYS A 20 7.535 0.524 1.469 1.00 0.00 O ATOM 239 CB LYS A 20 4.798 0.247 -0.421 1.00 0.00 C ATOM 240 CG LYS A 20 5.056 -0.027 -1.892 1.00 0.00 C ATOM 241 CD LYS A 20 4.768 -1.476 -2.248 1.00 0.00 C ATOM 242 CE LYS A 20 4.328 -1.617 -3.697 1.00 0.00 C ATOM 243 NZ LYS A 20 5.490 -1.742 -4.620 1.00 0.00 N ATOM 0 H LYS A 20 4.198 -0.091 1.946 1.00 0.00 H new ATOM 0 HA LYS A 20 5.634 -1.643 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.743 0.073 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.995 1.299 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.433 0.629 -2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.093 0.208 -2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.661 -2.078 -2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.990 -1.866 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.688 -2.493 -3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.730 -0.751 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.148 -1.836 -5.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.088 -0.895 -4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.047 -2.583 -4.366 1.00 0.00 H new ATOM 257 N GLY A 21 7.810 -0.414 -0.557 1.00 0.00 N ATOM 258 CA GLY A 21 9.194 0.010 -0.662 1.00 0.00 C ATOM 259 C GLY A 21 9.519 0.593 -2.023 1.00 0.00 C ATOM 260 O GLY A 21 8.932 0.200 -3.031 1.00 0.00 O ATOM 0 H GLY A 21 7.462 -0.942 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.403 0.753 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.847 -0.841 -0.469 1.00 0.00 H new ATOM 264 N PHE A 22 10.457 1.534 -2.053 1.00 0.00 N ATOM 265 CA PHE A 22 10.858 2.174 -3.301 1.00 0.00 C ATOM 266 C PHE A 22 12.313 2.629 -3.235 1.00 0.00 C ATOM 267 O PHE A 22 12.897 2.725 -2.157 1.00 0.00 O ATOM 268 CB PHE A 22 9.951 3.369 -3.600 1.00 0.00 C ATOM 269 CG PHE A 22 8.496 3.008 -3.701 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.725 2.860 -2.559 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.901 2.816 -4.937 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.387 2.527 -2.650 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.563 2.482 -5.033 1.00 0.00 C ATOM 274 CZ PHE A 22 5.805 2.339 -3.888 1.00 0.00 C ATOM 0 H PHE A 22 10.954 1.870 -1.228 1.00 0.00 H new ATOM 0 HA PHE A 22 10.760 1.443 -4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.078 4.116 -2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.268 3.831 -4.535 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.174 3.006 -1.588 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.489 2.929 -5.836 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.796 2.414 -1.753 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.111 2.333 -6.003 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.759 2.081 -3.960 1.00 0.00 H new ATOM 284 N GLY A 23 12.892 2.909 -4.399 1.00 0.00 N ATOM 285 CA GLY A 23 14.274 3.350 -4.453 1.00 0.00 C ATOM 286 C GLY A 23 14.408 4.853 -4.314 1.00 0.00 C ATOM 287 O GLY A 23 15.309 5.343 -3.633 1.00 0.00 O ATOM 0 H GLY A 23 12.429 2.838 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.839 2.863 -3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.716 3.035 -5.398 1.00 0.00 H new ATOM 291 N ARG A 24 13.512 5.588 -4.964 1.00 0.00 N ATOM 292 CA ARG A 24 13.536 7.045 -4.913 1.00 0.00 C ATOM 293 C ARG A 24 12.388 7.578 -4.061 1.00 0.00 C ATOM 294 O ARG A 24 11.348 6.933 -3.929 1.00 0.00 O ATOM 295 CB ARG A 24 13.451 7.628 -6.324 1.00 0.00 C ATOM 296 CG ARG A 24 14.548 7.135 -7.254 1.00 0.00 C ATOM 297 CD ARG A 24 14.667 8.012 -8.490 1.00 0.00 C ATOM 298 NE ARG A 24 15.577 9.135 -8.278 1.00 0.00 N ATOM 299 CZ ARG A 24 15.519 10.268 -8.969 1.00 0.00 C ATOM 300 NH1 ARG A 24 14.599 10.429 -9.910 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.383 11.244 -8.718 1.00 0.00 N ATOM 0 H ARG A 24 12.760 5.198 -5.532 1.00 0.00 H new ATOM 0 HA ARG A 24 14.477 7.352 -4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.482 7.376 -6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.500 8.715 -6.262 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.499 7.123 -6.722 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.338 6.108 -7.554 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.021 7.412 -9.328 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.682 8.390 -8.763 1.00 0.00 H new ATOM 0 HE ARG A 24 16.296 9.044 -7.560 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.933 9.682 -10.105 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.557 11.300 -10.439 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.092 11.124 -7.994 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.338 12.114 -9.249 1.00 0.00 H new ATOM 315 N ARG A 25 12.585 8.759 -3.484 1.00 0.00 N ATOM 316 CA ARG A 25 11.567 9.378 -2.644 1.00 0.00 C ATOM 317 C ARG A 25 10.285 9.623 -3.434 1.00 0.00 C ATOM 318 O ARG A 25 9.246 9.028 -3.150 1.00 0.00 O ATOM 319 CB ARG A 25 12.084 10.698 -2.068 1.00 0.00 C ATOM 320 CG ARG A 25 10.985 11.706 -1.773 1.00 0.00 C ATOM 321 CD ARG A 25 9.839 11.071 -1.002 1.00 0.00 C ATOM 322 NE ARG A 25 9.185 12.024 -0.110 1.00 0.00 N ATOM 323 CZ ARG A 25 9.577 12.250 1.139 1.00 0.00 C ATOM 324 NH1 ARG A 25 10.616 11.595 1.640 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.931 13.133 1.890 1.00 0.00 N ATOM 0 H ARG A 25 13.440 9.306 -3.583 1.00 0.00 H new ATOM 0 HA ARG A 25 11.343 8.695 -1.825 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.634 10.493 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.791 11.139 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.396 12.536 -1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.610 12.121 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.108 10.671 -1.704 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.216 10.230 -0.420 1.00 0.00 H new ATOM 0 HE ARG A 25 8.383 12.545 -0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.116 10.916 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.915 11.770 2.599 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.132 13.639 1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.233 13.305 2.849 1.00 0.00 H new ATOM 339 N SER A 26 10.366 10.504 -4.426 1.00 0.00 N ATOM 340 CA SER A 26 9.212 10.832 -5.254 1.00 0.00 C ATOM 341 C SER A 26 8.491 9.565 -5.706 1.00 0.00 C ATOM 342 O SER A 26 7.274 9.563 -5.894 1.00 0.00 O ATOM 343 CB SER A 26 9.647 11.648 -6.473 1.00 0.00 C ATOM 344 OG SER A 26 8.643 11.645 -7.473 1.00 0.00 O ATOM 0 H SER A 26 11.219 11.004 -4.676 1.00 0.00 H new ATOM 0 HA SER A 26 8.523 11.428 -4.655 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.861 12.673 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.571 11.236 -6.879 1.00 0.00 H new ATOM 0 HG SER A 26 8.944 12.174 -8.241 1.00 0.00 H new ATOM 350 N HIS A 27 9.252 8.489 -5.880 1.00 0.00 N ATOM 351 CA HIS A 27 8.687 7.215 -6.310 1.00 0.00 C ATOM 352 C HIS A 27 7.750 6.650 -5.247 1.00 0.00 C ATOM 353 O HIS A 27 6.719 6.055 -5.565 1.00 0.00 O ATOM 354 CB HIS A 27 9.803 6.213 -6.607 1.00 0.00 C ATOM 355 CG HIS A 27 10.274 6.246 -8.028 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.905 5.181 -8.637 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.203 7.223 -8.962 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.202 5.503 -9.883 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.787 6.737 -10.106 1.00 0.00 N ATOM 0 H HIS A 27 10.261 8.474 -5.730 1.00 0.00 H new ATOM 0 HA HIS A 27 8.113 7.389 -7.220 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.647 6.416 -5.948 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.450 5.209 -6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.768 8.203 -8.832 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.700 4.865 -10.598 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.884 7.246 -10.985 1.00 0.00 H new ATOM 367 N LEU A 28 8.114 6.839 -3.983 1.00 0.00 N ATOM 368 CA LEU A 28 7.306 6.347 -2.872 1.00 0.00 C ATOM 369 C LEU A 28 6.211 7.346 -2.512 1.00 0.00 C ATOM 370 O LEU A 28 5.058 6.969 -2.301 1.00 0.00 O ATOM 371 CB LEU A 28 8.189 6.079 -1.653 1.00 0.00 C ATOM 372 CG LEU A 28 7.481 6.082 -0.298 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.598 4.851 -0.154 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.496 6.147 0.834 1.00 0.00 C ATOM 0 H LEU A 28 8.963 7.329 -3.702 1.00 0.00 H new ATOM 0 HA LEU A 28 6.834 5.415 -3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.673 5.111 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.979 6.830 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 28 6.847 6.967 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.102 4.870 0.817 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.848 4.847 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.211 3.953 -0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.974 6.148 1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.156 5.281 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.086 7.059 0.741 1.00 0.00 H new ATOM 386 N ALA A 29 6.579 8.621 -2.446 1.00 0.00 N ATOM 387 CA ALA A 29 5.627 9.675 -2.115 1.00 0.00 C ATOM 388 C ALA A 29 4.298 9.459 -2.831 1.00 0.00 C ATOM 389 O ALA A 29 3.230 9.625 -2.243 1.00 0.00 O ATOM 390 CB ALA A 29 6.204 11.038 -2.470 1.00 0.00 C ATOM 0 H ALA A 29 7.529 8.949 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 29 5.442 9.639 -1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.483 11.815 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.124 11.201 -1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.419 11.075 -3.538 1.00 0.00 H new ATOM 396 N GLY A 30 4.371 9.088 -4.106 1.00 0.00 N ATOM 397 CA GLY A 30 3.166 8.856 -4.881 1.00 0.00 C ATOM 398 C GLY A 30 2.384 7.653 -4.391 1.00 0.00 C ATOM 399 O GLY A 30 1.154 7.636 -4.454 1.00 0.00 O ATOM 0 H GLY A 30 5.243 8.944 -4.616 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.532 9.741 -4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.433 8.710 -5.928 1.00 0.00 H new ATOM 403 N HIS A 31 3.098 6.644 -3.902 1.00 0.00 N ATOM 404 CA HIS A 31 2.462 5.431 -3.400 1.00 0.00 C ATOM 405 C HIS A 31 1.557 5.744 -2.212 1.00 0.00 C ATOM 406 O HIS A 31 0.679 4.954 -1.862 1.00 0.00 O ATOM 407 CB HIS A 31 3.521 4.406 -2.994 1.00 0.00 C ATOM 408 CG HIS A 31 2.971 3.257 -2.205 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.326 2.186 -2.786 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.975 3.016 -0.873 1.00 0.00 C ATOM 411 CE1 HIS A 31 1.955 1.336 -1.845 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.337 1.816 -0.675 1.00 0.00 N ATOM 0 H HIS A 31 4.116 6.642 -3.843 1.00 0.00 H new ATOM 0 HA HIS A 31 1.850 5.013 -4.199 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.005 4.021 -3.891 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.291 4.905 -2.405 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.401 3.649 -0.109 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.429 0.407 -2.005 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.183 1.368 0.228 1.00 0.00 H new ATOM 420 N LEU A 32 1.779 6.899 -1.594 1.00 0.00 N ATOM 421 CA LEU A 32 0.984 7.316 -0.444 1.00 0.00 C ATOM 422 C LEU A 32 -0.198 8.175 -0.881 1.00 0.00 C ATOM 423 O LEU A 32 -1.164 8.344 -0.137 1.00 0.00 O ATOM 424 CB LEU A 32 1.854 8.092 0.547 1.00 0.00 C ATOM 425 CG LEU A 32 3.053 7.337 1.122 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.759 5.847 1.198 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.297 7.595 0.284 1.00 0.00 C ATOM 0 H LEU A 32 2.502 7.563 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 32 0.598 6.421 0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.220 8.991 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.224 8.418 1.375 1.00 0.00 H new ATOM 0 HG LEU A 32 3.237 7.702 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.624 5.326 1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.895 5.679 1.840 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.548 5.466 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.141 7.050 0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.124 7.258 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.519 8.662 0.281 1.00 0.00 H new ATOM 439 N ARG A 33 -0.116 8.713 -2.094 1.00 0.00 N ATOM 440 CA ARG A 33 -1.179 9.553 -2.631 1.00 0.00 C ATOM 441 C ARG A 33 -2.479 8.765 -2.766 1.00 0.00 C ATOM 442 O ARG A 33 -3.571 9.326 -2.666 1.00 0.00 O ATOM 443 CB ARG A 33 -0.771 10.121 -3.991 1.00 0.00 C ATOM 444 CG ARG A 33 0.201 11.286 -3.898 1.00 0.00 C ATOM 445 CD ARG A 33 0.137 12.166 -5.136 1.00 0.00 C ATOM 446 NE ARG A 33 -1.191 12.740 -5.331 1.00 0.00 N ATOM 447 CZ ARG A 33 -2.132 12.178 -6.082 1.00 0.00 C ATOM 448 NH1 ARG A 33 -1.892 11.032 -6.704 1.00 0.00 N ATOM 449 NH2 ARG A 33 -3.317 12.762 -6.210 1.00 0.00 N ATOM 0 H ARG A 33 0.676 8.582 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.344 10.376 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.318 9.328 -4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.665 10.447 -4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.028 11.882 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.215 10.906 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.869 12.968 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.410 11.579 -6.013 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.408 13.621 -4.865 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.983 10.579 -6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.616 10.603 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.506 13.643 -5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.039 12.330 -6.787 1.00 0.00 H new ATOM 463 N LEU A 34 -2.354 7.462 -2.994 1.00 0.00 N ATOM 464 CA LEU A 34 -3.518 6.596 -3.143 1.00 0.00 C ATOM 465 C LEU A 34 -4.085 6.207 -1.782 1.00 0.00 C ATOM 466 O LEU A 34 -5.283 5.952 -1.647 1.00 0.00 O ATOM 467 CB LEU A 34 -3.146 5.340 -3.932 1.00 0.00 C ATOM 468 CG LEU A 34 -1.984 4.517 -3.375 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.487 3.496 -2.367 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.228 3.829 -4.502 1.00 0.00 C ATOM 0 H LEU A 34 -1.458 6.982 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.283 7.147 -3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.025 4.698 -3.990 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.900 5.636 -4.952 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.298 5.193 -2.865 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.646 2.920 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.982 4.011 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.195 2.824 -2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.405 3.248 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.904 3.166 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.833 4.580 -5.187 1.00 0.00 H new ATOM 482 N HIS A 35 -3.219 6.166 -0.775 1.00 0.00 N ATOM 483 CA HIS A 35 -3.634 5.810 0.577 1.00 0.00 C ATOM 484 C HIS A 35 -4.611 6.841 1.134 1.00 0.00 C ATOM 485 O HIS A 35 -5.521 6.503 1.891 1.00 0.00 O ATOM 486 CB HIS A 35 -2.416 5.697 1.494 1.00 0.00 C ATOM 487 CG HIS A 35 -1.821 4.323 1.534 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.520 3.213 1.959 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.586 3.883 1.197 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.740 2.149 1.883 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.562 2.528 1.423 1.00 0.00 N ATOM 0 H HIS A 35 -2.225 6.375 -0.870 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.137 4.844 0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.655 6.404 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.704 5.989 2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.228 4.485 0.821 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.019 1.141 2.152 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.237 1.914 1.262 1.00 0.00 H new ATOM 499 N SER A 36 -4.415 8.100 0.755 1.00 0.00 N ATOM 500 CA SER A 36 -5.276 9.181 1.220 1.00 0.00 C ATOM 501 C SER A 36 -6.403 9.444 0.225 1.00 0.00 C ATOM 502 O SER A 36 -6.793 10.590 0.002 1.00 0.00 O ATOM 503 CB SER A 36 -4.459 10.457 1.432 1.00 0.00 C ATOM 504 OG SER A 36 -4.073 11.027 0.193 1.00 0.00 O ATOM 0 H SER A 36 -3.668 8.396 0.127 1.00 0.00 H new ATOM 0 HA SER A 36 -5.717 8.879 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.046 11.178 2.001 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.572 10.231 2.024 1.00 0.00 H new ATOM 0 HG SER A 36 -3.553 11.842 0.356 1.00 0.00 H new