USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 202 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 -148:sc= -0.851 USER MOD Set 1.2: A 18 CYS SG : rot -114:sc= 0.296 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.82 K(o=-9.3,f=-12) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.9! C(o=-9.3!,f=-13!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.29 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.047) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0158) USER MOD Single : A 26 SER OG : rot 180:sc= -0.669 USER MOD Single : A 27 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-2.2!) USER MOD Single : A 29 ASN : amide:sc= 0.364 X(o=0.36,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.730 -8.410 -7.697 1.00 0.00 N ATOM 125 CA PRO A 12 8.152 -8.114 -9.011 1.00 0.00 C ATOM 126 C PRO A 12 7.334 -6.827 -9.008 1.00 0.00 C ATOM 127 O PRO A 12 7.448 -6.005 -9.917 1.00 0.00 O ATOM 128 CB PRO A 12 7.250 -9.320 -9.282 1.00 0.00 C ATOM 129 CG PRO A 12 6.901 -9.843 -7.932 1.00 0.00 C ATOM 130 CD PRO A 12 8.100 -9.580 -7.063 1.00 0.00 C ATOM 0 HA PRO A 12 8.920 -7.961 -9.769 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.358 -9.030 -9.837 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.765 -10.074 -9.878 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.016 -9.344 -7.537 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.675 -10.908 -7.973 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.812 -9.372 -6.033 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.774 -10.436 -7.039 1.00 0.00 H new ATOM 138 N TYR A 13 6.509 -6.659 -7.980 1.00 0.00 N ATOM 139 CA TYR A 13 5.670 -5.473 -7.859 1.00 0.00 C ATOM 140 C TYR A 13 6.157 -4.574 -6.726 1.00 0.00 C ATOM 141 O TYR A 13 6.304 -5.018 -5.587 1.00 0.00 O ATOM 142 CB TYR A 13 4.214 -5.875 -7.617 1.00 0.00 C ATOM 143 CG TYR A 13 3.669 -6.829 -8.655 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.161 -6.360 -9.860 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.661 -8.201 -8.430 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.661 -7.228 -10.811 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.164 -9.076 -9.376 1.00 0.00 C ATOM 148 CZ TYR A 13 2.665 -8.585 -10.565 1.00 0.00 C ATOM 149 OH TYR A 13 2.169 -9.454 -11.510 1.00 0.00 O ATOM 0 H TYR A 13 6.404 -7.329 -7.219 1.00 0.00 H new ATOM 0 HA TYR A 13 5.735 -4.916 -8.794 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.132 -6.337 -6.633 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.596 -4.977 -7.601 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.157 -5.298 -10.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.050 -8.589 -7.500 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.269 -6.846 -11.742 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.166 -10.139 -9.186 1.00 0.00 H new ATOM 0 HH TYR A 13 2.246 -10.374 -11.181 1.00 0.00 H new ATOM 159 N ILE A 14 6.403 -3.309 -7.048 1.00 0.00 N ATOM 160 CA ILE A 14 6.871 -2.347 -6.059 1.00 0.00 C ATOM 161 C ILE A 14 6.300 -0.959 -6.328 1.00 0.00 C ATOM 162 O ILE A 14 6.349 -0.463 -7.454 1.00 0.00 O ATOM 163 CB ILE A 14 8.409 -2.262 -6.039 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.012 -3.623 -5.690 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.868 -1.203 -5.048 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.500 -3.711 -5.953 1.00 0.00 C ATOM 0 H ILE A 14 6.286 -2.926 -7.986 1.00 0.00 H new ATOM 0 HA ILE A 14 6.522 -2.699 -5.088 1.00 0.00 H new ATOM 0 HB ILE A 14 8.755 -1.976 -7.032 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.824 -3.835 -4.637 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.503 -4.395 -6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.957 -1.155 -5.045 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.463 -0.234 -5.338 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.514 -1.461 -4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.859 -4.704 -5.682 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.694 -3.531 -7.010 1.00 0.00 H new ATOM 0 HD13 ILE A 14 11.020 -2.962 -5.356 1.00 0.00 H new ATOM 178 N CYS A 15 5.758 -0.336 -5.287 1.00 0.00 N ATOM 179 CA CYS A 15 5.178 0.996 -5.409 1.00 0.00 C ATOM 180 C CYS A 15 6.269 2.057 -5.523 1.00 0.00 C ATOM 181 O CYS A 15 7.043 2.268 -4.590 1.00 0.00 O ATOM 182 CB CYS A 15 4.282 1.298 -4.206 1.00 0.00 C ATOM 183 SG CYS A 15 3.238 2.777 -4.408 1.00 0.00 S ATOM 0 H CYS A 15 5.708 -0.733 -4.349 1.00 0.00 H new ATOM 0 HA CYS A 15 4.576 1.020 -6.317 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.641 0.437 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.908 1.427 -3.323 1.00 0.00 H new ATOM 0 HG CYS A 15 3.052 3.338 -3.250 1.00 0.00 H new ATOM 188 N ASN A 16 6.324 2.720 -6.674 1.00 0.00 N ATOM 189 CA ASN A 16 7.321 3.758 -6.910 1.00 0.00 C ATOM 190 C ASN A 16 6.847 5.101 -6.362 1.00 0.00 C ATOM 191 O ASN A 16 7.291 6.157 -6.813 1.00 0.00 O ATOM 192 CB ASN A 16 7.614 3.880 -8.407 1.00 0.00 C ATOM 193 CG ASN A 16 8.602 2.835 -8.889 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.230 1.884 -9.576 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.869 3.009 -8.531 1.00 0.00 N ATOM 0 H ASN A 16 5.691 2.557 -7.457 1.00 0.00 H new ATOM 0 HA ASN A 16 8.236 3.475 -6.389 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.683 3.782 -8.966 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.009 4.874 -8.618 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.579 2.339 -8.827 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.132 3.813 -7.960 1.00 0.00 H new ATOM 202 N GLU A 17 5.945 5.052 -5.388 1.00 0.00 N ATOM 203 CA GLU A 17 5.412 6.265 -4.779 1.00 0.00 C ATOM 204 C GLU A 17 5.851 6.380 -3.322 1.00 0.00 C ATOM 205 O GLU A 17 6.227 7.458 -2.858 1.00 0.00 O ATOM 206 CB GLU A 17 3.884 6.276 -4.864 1.00 0.00 C ATOM 207 CG GLU A 17 3.355 6.305 -6.288 1.00 0.00 C ATOM 208 CD GLU A 17 3.743 7.569 -7.030 1.00 0.00 C ATOM 209 OE1 GLU A 17 4.914 7.673 -7.451 1.00 0.00 O ATOM 210 OE2 GLU A 17 2.876 8.454 -7.188 1.00 0.00 O ATOM 0 H GLU A 17 5.568 4.186 -5.003 1.00 0.00 H new ATOM 0 HA GLU A 17 5.806 7.120 -5.328 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.494 5.393 -4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.505 7.145 -4.326 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.735 5.439 -6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.269 6.218 -6.270 1.00 0.00 H new ATOM 217 N CYS A 18 5.801 5.263 -2.604 1.00 0.00 N ATOM 218 CA CYS A 18 6.192 5.237 -1.200 1.00 0.00 C ATOM 219 C CYS A 18 7.385 4.310 -0.985 1.00 0.00 C ATOM 220 O CYS A 18 8.311 4.635 -0.242 1.00 0.00 O ATOM 221 CB CYS A 18 5.018 4.785 -0.330 1.00 0.00 C ATOM 222 SG CYS A 18 4.276 3.203 -0.846 1.00 0.00 S ATOM 0 H CYS A 18 5.493 4.363 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 18 6.482 6.247 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.358 4.695 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.249 5.557 -0.346 1.00 0.00 H new ATOM 0 HG CYS A 18 3.066 3.410 -1.273 1.00 0.00 H new ATOM 227 N GLY A 19 7.356 3.154 -1.641 1.00 0.00 N ATOM 228 CA GLY A 19 8.440 2.198 -1.509 1.00 0.00 C ATOM 229 C GLY A 19 7.997 0.907 -0.849 1.00 0.00 C ATOM 230 O GLY A 19 8.660 0.405 0.058 1.00 0.00 O ATOM 0 H GLY A 19 6.601 2.862 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.848 1.977 -2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.245 2.644 -0.924 1.00 0.00 H new ATOM 234 N LYS A 20 6.871 0.368 -1.304 1.00 0.00 N ATOM 235 CA LYS A 20 6.338 -0.872 -0.753 1.00 0.00 C ATOM 236 C LYS A 20 6.367 -1.987 -1.793 1.00 0.00 C ATOM 237 O LYS A 20 6.327 -1.727 -2.996 1.00 0.00 O ATOM 238 CB LYS A 20 4.906 -0.660 -0.257 1.00 0.00 C ATOM 239 CG LYS A 20 4.827 -0.062 1.137 1.00 0.00 C ATOM 240 CD LYS A 20 3.462 -0.287 1.764 1.00 0.00 C ATOM 241 CE LYS A 20 3.397 -1.621 2.493 1.00 0.00 C ATOM 242 NZ LYS A 20 4.122 -1.579 3.793 1.00 0.00 N ATOM 0 H LYS A 20 6.309 0.771 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 20 6.967 -1.166 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.382 -0.006 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.383 -1.616 -0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.596 -0.507 1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.034 1.007 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.243 0.521 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.695 -0.256 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.355 -1.889 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.826 -2.400 1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.888 -2.427 4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.147 -1.551 3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.838 -0.730 4.322 1.00 0.00 H new ATOM 256 N SER A 21 6.436 -3.228 -1.323 1.00 0.00 N ATOM 257 CA SER A 21 6.473 -4.382 -2.213 1.00 0.00 C ATOM 258 C SER A 21 5.211 -5.227 -2.060 1.00 0.00 C ATOM 259 O SER A 21 4.601 -5.264 -0.992 1.00 0.00 O ATOM 260 CB SER A 21 7.709 -5.235 -1.926 1.00 0.00 C ATOM 261 OG SER A 21 7.557 -5.965 -0.720 1.00 0.00 O ATOM 0 H SER A 21 6.467 -3.460 -0.330 1.00 0.00 H new ATOM 0 HA SER A 21 6.523 -4.017 -3.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.879 -5.924 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.589 -4.595 -1.859 1.00 0.00 H new ATOM 0 HG SER A 21 8.360 -6.504 -0.560 1.00 0.00 H new ATOM 267 N PHE A 22 4.826 -5.904 -3.137 1.00 0.00 N ATOM 268 CA PHE A 22 3.637 -6.748 -3.124 1.00 0.00 C ATOM 269 C PHE A 22 3.833 -7.977 -4.007 1.00 0.00 C ATOM 270 O PHE A 22 4.729 -8.012 -4.850 1.00 0.00 O ATOM 271 CB PHE A 22 2.418 -5.955 -3.599 1.00 0.00 C ATOM 272 CG PHE A 22 2.189 -4.687 -2.826 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.427 -4.693 -1.669 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.737 -3.489 -3.257 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.215 -3.528 -0.957 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.529 -2.321 -2.548 1.00 0.00 C ATOM 277 CZ PHE A 22 1.768 -2.341 -1.396 1.00 0.00 C ATOM 0 H PHE A 22 5.320 -5.885 -4.029 1.00 0.00 H new ATOM 0 HA PHE A 22 3.469 -7.081 -2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.542 -5.711 -4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.532 -6.584 -3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.994 -5.619 -1.320 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.333 -3.468 -4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.617 -3.546 -0.058 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.961 -1.394 -2.895 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.605 -1.430 -0.839 1.00 0.00 H new ATOM 287 N ILE A 23 2.989 -8.983 -3.805 1.00 0.00 N ATOM 288 CA ILE A 23 3.069 -10.214 -4.582 1.00 0.00 C ATOM 289 C ILE A 23 1.983 -10.260 -5.652 1.00 0.00 C ATOM 290 O ILE A 23 2.106 -10.978 -6.644 1.00 0.00 O ATOM 291 CB ILE A 23 2.941 -11.457 -3.682 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.703 -11.342 -2.790 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.195 -11.632 -2.839 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.288 -12.654 -2.160 1.00 0.00 C ATOM 0 H ILE A 23 2.242 -8.970 -3.110 1.00 0.00 H new ATOM 0 HA ILE A 23 4.048 -10.222 -5.061 1.00 0.00 H new ATOM 0 HB ILE A 23 2.828 -12.337 -4.316 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.900 -10.616 -2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.874 -10.954 -3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.089 -12.515 -2.208 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.059 -11.754 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.337 -10.752 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.404 -12.497 -1.542 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.059 -13.377 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.101 -13.034 -1.541 1.00 0.00 H new ATOM 306 N GLN A 24 0.922 -9.488 -5.443 1.00 0.00 N ATOM 307 CA GLN A 24 -0.186 -9.440 -6.391 1.00 0.00 C ATOM 308 C GLN A 24 -0.189 -8.122 -7.158 1.00 0.00 C ATOM 309 O GLN A 24 -0.114 -7.046 -6.564 1.00 0.00 O ATOM 310 CB GLN A 24 -1.517 -9.623 -5.661 1.00 0.00 C ATOM 311 CG GLN A 24 -2.703 -9.804 -6.595 1.00 0.00 C ATOM 312 CD GLN A 24 -2.769 -11.195 -7.192 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.250 -11.442 -8.281 1.00 0.00 O ATOM 314 NE2 GLN A 24 -3.410 -12.115 -6.481 1.00 0.00 N ATOM 0 H GLN A 24 0.806 -8.888 -4.627 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.057 -10.254 -7.105 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.446 -10.491 -5.005 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.695 -8.756 -5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.625 -9.603 -6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.643 -9.070 -7.399 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.826 -11.867 -5.583 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.487 -13.069 -6.833 1.00 0.00 H new ATOM 323 N LYS A 25 -0.278 -8.213 -8.480 1.00 0.00 N ATOM 324 CA LYS A 25 -0.292 -7.028 -9.330 1.00 0.00 C ATOM 325 C LYS A 25 -1.410 -6.075 -8.916 1.00 0.00 C ATOM 326 O LYS A 25 -1.229 -4.858 -8.907 1.00 0.00 O ATOM 327 CB LYS A 25 -0.466 -7.428 -10.796 1.00 0.00 C ATOM 328 CG LYS A 25 -0.428 -6.253 -11.757 1.00 0.00 C ATOM 329 CD LYS A 25 -0.610 -6.703 -13.197 1.00 0.00 C ATOM 330 CE LYS A 25 -2.080 -6.870 -13.547 1.00 0.00 C ATOM 331 NZ LYS A 25 -2.749 -5.559 -13.776 1.00 0.00 N ATOM 0 H LYS A 25 -0.342 -9.096 -8.987 1.00 0.00 H new ATOM 0 HA LYS A 25 0.662 -6.515 -9.211 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.320 -8.133 -11.067 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.416 -7.950 -10.911 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.212 -5.542 -11.495 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.523 -5.730 -11.656 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.156 -5.973 -13.867 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.088 -7.647 -13.353 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.172 -7.486 -14.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.587 -7.400 -12.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.715 -5.719 -14.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.788 -5.029 -12.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.211 -5.013 -14.479 1.00 0.00 H new ATOM 345 N SER A 26 -2.564 -6.638 -8.572 1.00 0.00 N ATOM 346 CA SER A 26 -3.711 -5.838 -8.160 1.00 0.00 C ATOM 347 C SER A 26 -3.419 -5.102 -6.856 1.00 0.00 C ATOM 348 O SER A 26 -3.569 -3.883 -6.771 1.00 0.00 O ATOM 349 CB SER A 26 -4.945 -6.727 -7.991 1.00 0.00 C ATOM 350 OG SER A 26 -4.742 -7.695 -6.976 1.00 0.00 O ATOM 0 H SER A 26 -2.729 -7.645 -8.571 1.00 0.00 H new ATOM 0 HA SER A 26 -3.907 -5.100 -8.938 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.809 -6.111 -7.743 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.169 -7.226 -8.934 1.00 0.00 H new ATOM 0 HG SER A 26 -5.546 -8.249 -6.887 1.00 0.00 H new ATOM 356 N HIS A 27 -3.001 -5.851 -5.841 1.00 0.00 N ATOM 357 CA HIS A 27 -2.687 -5.271 -4.540 1.00 0.00 C ATOM 358 C HIS A 27 -1.961 -3.938 -4.701 1.00 0.00 C ATOM 359 O HIS A 27 -2.274 -2.963 -4.016 1.00 0.00 O ATOM 360 CB HIS A 27 -1.830 -6.236 -3.721 1.00 0.00 C ATOM 361 CG HIS A 27 -2.611 -7.355 -3.103 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.025 -8.508 -2.626 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.940 -7.491 -2.885 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.960 -9.306 -2.142 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.131 -8.713 -2.287 1.00 0.00 N ATOM 0 H HIS A 27 -2.872 -6.861 -5.894 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.624 -5.093 -4.013 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.056 -6.656 -4.363 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.323 -5.679 -2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.707 -6.773 -3.135 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.795 -10.278 -1.702 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.031 -9.099 -2.001 1.00 0.00 H new ATOM 373 N LEU A 28 -0.992 -3.904 -5.609 1.00 0.00 N ATOM 374 CA LEU A 28 -0.221 -2.691 -5.859 1.00 0.00 C ATOM 375 C LEU A 28 -1.067 -1.648 -6.582 1.00 0.00 C ATOM 376 O LEU A 28 -1.238 -0.530 -6.099 1.00 0.00 O ATOM 377 CB LEU A 28 1.024 -3.016 -6.685 1.00 0.00 C ATOM 378 CG LEU A 28 1.694 -1.832 -7.384 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.468 -0.990 -6.381 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.613 -2.319 -8.495 1.00 0.00 C ATOM 0 H LEU A 28 -0.722 -4.702 -6.184 1.00 0.00 H new ATOM 0 HA LEU A 28 0.086 -2.280 -4.897 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.757 -3.488 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.752 -3.752 -7.441 1.00 0.00 H new ATOM 0 HG LEU A 28 0.917 -1.210 -7.829 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.938 -0.152 -6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.785 -0.612 -5.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.236 -1.602 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.081 -1.463 -8.981 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.384 -2.963 -8.073 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.033 -2.880 -9.228 1.00 0.00 H new ATOM 392 N ASN A 29 -1.596 -2.023 -7.743 1.00 0.00 N ATOM 393 CA ASN A 29 -2.425 -1.120 -8.532 1.00 0.00 C ATOM 394 C ASN A 29 -3.545 -0.527 -7.681 1.00 0.00 C ATOM 395 O ASN A 29 -4.054 0.555 -7.974 1.00 0.00 O ATOM 396 CB ASN A 29 -3.019 -1.859 -9.733 1.00 0.00 C ATOM 397 CG ASN A 29 -2.126 -1.784 -10.957 1.00 0.00 C ATOM 398 OD1 ASN A 29 -2.350 -0.970 -11.853 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.108 -2.635 -10.999 1.00 0.00 N ATOM 0 H ASN A 29 -1.465 -2.946 -8.157 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.794 -0.306 -8.890 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.182 -2.904 -9.469 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.994 -1.435 -9.971 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.473 -2.631 -11.797 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.961 -3.292 -10.233 1.00 0.00 H new ATOM 406 N ARG A 30 -3.923 -1.243 -6.627 1.00 0.00 N ATOM 407 CA ARG A 30 -4.982 -0.788 -5.735 1.00 0.00 C ATOM 408 C ARG A 30 -4.416 0.093 -4.625 1.00 0.00 C ATOM 409 O ARG A 30 -4.933 1.177 -4.354 1.00 0.00 O ATOM 410 CB ARG A 30 -5.715 -1.985 -5.127 1.00 0.00 C ATOM 411 CG ARG A 30 -6.571 -2.747 -6.126 1.00 0.00 C ATOM 412 CD ARG A 30 -7.459 -3.769 -5.434 1.00 0.00 C ATOM 413 NE ARG A 30 -8.742 -3.197 -5.034 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.492 -3.689 -4.054 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.089 -4.755 -3.377 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.648 -3.113 -3.750 1.00 0.00 N ATOM 0 H ARG A 30 -3.512 -2.140 -6.370 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.687 -0.198 -6.320 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.983 -2.667 -4.694 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.348 -1.636 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.190 -2.046 -6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.928 -3.251 -6.847 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.631 -4.612 -6.103 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.946 -4.159 -4.555 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.081 -2.375 -5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.201 -5.200 -3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.667 -5.130 -2.625 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.961 -2.292 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.224 -3.491 -2.998 1.00 0.00 H new ATOM 430 N HIS A 31 -3.351 -0.381 -3.985 1.00 0.00 N ATOM 431 CA HIS A 31 -2.715 0.364 -2.904 1.00 0.00 C ATOM 432 C HIS A 31 -2.454 1.808 -3.320 1.00 0.00 C ATOM 433 O HIS A 31 -2.684 2.738 -2.547 1.00 0.00 O ATOM 434 CB HIS A 31 -1.403 -0.308 -2.497 1.00 0.00 C ATOM 435 CG HIS A 31 -0.418 0.632 -1.874 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.258 0.759 -0.510 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.463 1.492 -2.436 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.678 1.658 -0.261 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.132 2.118 -1.413 1.00 0.00 N ATOM 0 H HIS A 31 -2.911 -1.277 -4.196 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.392 0.368 -2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.619 -1.113 -1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.950 -0.765 -3.377 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.780 0.240 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.612 1.656 -3.493 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.015 1.965 0.718 1.00 0.00 H new ATOM 447 N ARG A 32 -1.970 1.988 -4.544 1.00 0.00 N ATOM 448 CA ARG A 32 -1.675 3.319 -5.062 1.00 0.00 C ATOM 449 C ARG A 32 -2.843 4.270 -4.814 1.00 0.00 C ATOM 450 O ARG A 32 -2.664 5.486 -4.754 1.00 0.00 O ATOM 451 CB ARG A 32 -1.369 3.251 -6.559 1.00 0.00 C ATOM 452 CG ARG A 32 -0.038 2.589 -6.878 1.00 0.00 C ATOM 453 CD ARG A 32 -0.019 2.032 -8.293 1.00 0.00 C ATOM 454 NE ARG A 32 -0.035 3.090 -9.299 1.00 0.00 N ATOM 455 CZ ARG A 32 0.231 2.886 -10.584 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.532 1.670 -11.018 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.196 3.901 -11.439 1.00 0.00 N ATOM 0 H ARG A 32 -1.774 1.229 -5.196 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.800 3.700 -4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.167 2.703 -7.060 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.370 4.261 -6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.768 3.314 -6.760 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.150 1.785 -6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.871 1.417 -8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.881 1.381 -8.438 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.263 4.038 -8.998 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.560 0.888 -10.364 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.736 1.517 -12.006 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.035 4.838 -11.109 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.400 3.744 -12.426 1.00 0.00 H new ATOM 471 N ARG A 33 -4.038 3.706 -4.670 1.00 0.00 N ATOM 472 CA ARG A 33 -5.235 4.503 -4.430 1.00 0.00 C ATOM 473 C ARG A 33 -4.982 5.553 -3.352 1.00 0.00 C ATOM 474 O ARG A 33 -5.603 6.617 -3.350 1.00 0.00 O ATOM 475 CB ARG A 33 -6.399 3.602 -4.016 1.00 0.00 C ATOM 476 CG ARG A 33 -6.299 3.095 -2.587 1.00 0.00 C ATOM 477 CD ARG A 33 -7.673 2.836 -1.990 1.00 0.00 C ATOM 478 NE ARG A 33 -8.207 4.015 -1.314 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.467 4.121 -0.906 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.317 3.123 -1.104 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.878 5.226 -0.298 1.00 0.00 N ATOM 0 H ARG A 33 -4.203 2.700 -4.715 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.493 5.014 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.333 4.152 -4.133 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.445 2.749 -4.693 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.713 2.176 -2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.768 3.826 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.359 2.529 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.611 2.009 -1.282 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.578 4.800 -1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.004 2.272 -1.570 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.284 3.207 -0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.227 5.995 -0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.846 5.306 0.015 1.00 0.00 H new ATOM 495 N ILE A 34 -4.067 5.247 -2.439 1.00 0.00 N ATOM 496 CA ILE A 34 -3.732 6.164 -1.356 1.00 0.00 C ATOM 497 C ILE A 34 -2.935 7.357 -1.873 1.00 0.00 C ATOM 498 O ILE A 34 -3.093 8.479 -1.391 1.00 0.00 O ATOM 499 CB ILE A 34 -2.922 5.459 -0.252 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.518 5.120 -0.757 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.642 4.203 0.213 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.682 4.359 0.249 1.00 0.00 C ATOM 0 H ILE A 34 -3.544 4.371 -2.427 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.675 6.514 -0.936 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.828 6.135 0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.601 4.529 -1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.003 6.043 -1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.057 3.716 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.622 4.471 0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.764 3.521 -0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.300 4.153 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.568 4.957 1.153 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.176 3.419 0.495 1.00 0.00 H new ATOM 514 N HIS A 35 -2.079 7.107 -2.859 1.00 0.00 N ATOM 515 CA HIS A 35 -1.258 8.161 -3.444 1.00 0.00 C ATOM 516 C HIS A 35 -2.057 8.969 -4.463 1.00 0.00 C ATOM 517 O HIS A 35 -2.397 10.129 -4.223 1.00 0.00 O ATOM 518 CB HIS A 35 -0.019 7.562 -4.110 1.00 0.00 C ATOM 519 CG HIS A 35 0.741 6.622 -3.226 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.970 6.867 -1.888 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.323 5.430 -3.494 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.663 5.868 -1.372 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.890 4.982 -2.326 1.00 0.00 N ATOM 0 H HIS A 35 -1.936 6.184 -3.269 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.943 8.829 -2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.322 7.033 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.643 8.370 -4.421 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.654 7.691 -1.377 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.339 4.925 -4.449 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.989 5.789 -0.345 1.00 0.00 H new