USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 7:sc= -0.732 USER MOD Set 1.2: A 18 CYS SG : rot -64:sc= -0.778 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 138:sc= 0.0327 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -5.23! C(o=-14!,f=-15!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.72! C(o=-14!,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.658 USER MOD Single : A 16 ASN : amide:sc= -0.0169 X(o=-0.017,f=-0.24) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.9!) USER MOD Single : A 25 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 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.369 -8.713 -7.778 1.00 0.00 N ATOM 125 CA PRO A 12 7.814 -8.379 -9.093 1.00 0.00 C ATOM 126 C PRO A 12 7.088 -7.038 -9.092 1.00 0.00 C ATOM 127 O PRO A 12 7.157 -6.283 -10.062 1.00 0.00 O ATOM 128 CB PRO A 12 6.829 -9.519 -9.362 1.00 0.00 C ATOM 129 CG PRO A 12 6.444 -10.014 -8.011 1.00 0.00 C ATOM 130 CD PRO A 12 7.658 -9.834 -7.142 1.00 0.00 C ATOM 0 HA PRO A 12 8.592 -8.281 -9.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.959 -9.168 -9.918 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.290 -10.308 -9.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.596 -9.454 -7.617 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.144 -11.061 -8.050 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.385 -9.604 -6.112 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.271 -10.735 -7.116 1.00 0.00 H new ATOM 138 N TYR A 13 6.393 -6.747 -7.998 1.00 0.00 N ATOM 139 CA TYR A 13 5.653 -5.497 -7.872 1.00 0.00 C ATOM 140 C TYR A 13 6.160 -4.681 -6.687 1.00 0.00 C ATOM 141 O TYR A 13 6.357 -5.210 -5.593 1.00 0.00 O ATOM 142 CB TYR A 13 4.158 -5.780 -7.708 1.00 0.00 C ATOM 143 CG TYR A 13 3.575 -6.617 -8.824 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.121 -6.028 -9.997 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.479 -7.998 -8.705 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.586 -6.790 -11.018 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.947 -8.768 -9.721 1.00 0.00 C ATOM 148 CZ TYR A 13 2.502 -8.159 -10.876 1.00 0.00 C ATOM 149 OH TYR A 13 1.972 -8.921 -11.892 1.00 0.00 O ATOM 0 H TYR A 13 6.327 -7.360 -7.185 1.00 0.00 H new ATOM 0 HA TYR A 13 5.809 -4.918 -8.782 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.995 -6.291 -6.759 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.621 -4.833 -7.657 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.187 -4.956 -10.113 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.827 -8.478 -7.802 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.235 -6.316 -11.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.880 -9.840 -9.612 1.00 0.00 H new ATOM 0 HH TYR A 13 1.986 -9.866 -11.634 1.00 0.00 H new ATOM 159 N ILE A 14 6.368 -3.388 -6.914 1.00 0.00 N ATOM 160 CA ILE A 14 6.851 -2.497 -5.866 1.00 0.00 C ATOM 161 C ILE A 14 6.441 -1.054 -6.139 1.00 0.00 C ATOM 162 O ILE A 14 6.862 -0.455 -7.129 1.00 0.00 O ATOM 163 CB ILE A 14 8.383 -2.567 -5.729 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.823 -3.993 -5.393 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.864 -1.594 -4.663 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.325 -4.162 -5.325 1.00 0.00 C ATOM 0 H ILE A 14 6.210 -2.934 -7.814 1.00 0.00 H new ATOM 0 HA ILE A 14 6.396 -2.831 -4.934 1.00 0.00 H new ATOM 0 HB ILE A 14 8.831 -2.284 -6.681 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.389 -4.282 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.422 -4.675 -6.143 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.949 -1.655 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.578 -0.579 -4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.410 -1.849 -3.706 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.564 -5.197 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.764 -3.904 -6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.730 -3.506 -4.555 1.00 0.00 H new ATOM 178 N CYS A 15 5.617 -0.501 -5.255 1.00 0.00 N ATOM 179 CA CYS A 15 5.151 0.872 -5.399 1.00 0.00 C ATOM 180 C CYS A 15 6.318 1.853 -5.334 1.00 0.00 C ATOM 181 O CYS A 15 6.931 2.035 -4.283 1.00 0.00 O ATOM 182 CB CYS A 15 4.131 1.203 -4.307 1.00 0.00 C ATOM 183 SG CYS A 15 3.029 2.595 -4.717 1.00 0.00 S ATOM 0 H CYS A 15 5.258 -0.984 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 15 4.674 0.967 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.525 0.319 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.664 1.435 -3.385 1.00 0.00 H new ATOM 0 HG CYS A 15 3.236 2.965 -5.946 1.00 0.00 H new ATOM 188 N ASN A 16 6.618 2.482 -6.466 1.00 0.00 N ATOM 189 CA ASN A 16 7.712 3.444 -6.538 1.00 0.00 C ATOM 190 C ASN A 16 7.320 4.764 -5.881 1.00 0.00 C ATOM 191 O ASN A 16 8.156 5.448 -5.293 1.00 0.00 O ATOM 192 CB ASN A 16 8.111 3.686 -7.995 1.00 0.00 C ATOM 193 CG ASN A 16 9.525 4.217 -8.127 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.895 5.196 -7.479 1.00 0.00 O ATOM 195 ND2 ASN A 16 10.323 3.572 -8.970 1.00 0.00 N ATOM 0 H ASN A 16 6.120 2.343 -7.345 1.00 0.00 H new ATOM 0 HA ASN A 16 8.564 3.029 -5.999 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.023 2.754 -8.553 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.416 4.394 -8.446 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.285 3.884 -9.101 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.974 2.765 -9.487 1.00 0.00 H new ATOM 202 N GLU A 17 6.041 5.114 -5.985 1.00 0.00 N ATOM 203 CA GLU A 17 5.539 6.352 -5.401 1.00 0.00 C ATOM 204 C GLU A 17 5.955 6.471 -3.937 1.00 0.00 C ATOM 205 O GLU A 17 6.561 7.463 -3.531 1.00 0.00 O ATOM 206 CB GLU A 17 4.014 6.414 -5.515 1.00 0.00 C ATOM 207 CG GLU A 17 3.510 6.386 -6.949 1.00 0.00 C ATOM 208 CD GLU A 17 2.037 6.039 -7.042 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.662 4.924 -6.625 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.259 6.885 -7.533 1.00 0.00 O ATOM 0 H GLU A 17 5.335 4.558 -6.468 1.00 0.00 H new ATOM 0 HA GLU A 17 5.972 7.186 -5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.583 5.574 -4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.658 7.324 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.680 7.359 -7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.088 5.659 -7.519 1.00 0.00 H new ATOM 217 N CYS A 18 5.625 5.453 -3.150 1.00 0.00 N ATOM 218 CA CYS A 18 5.963 5.442 -1.732 1.00 0.00 C ATOM 219 C CYS A 18 7.175 4.553 -1.468 1.00 0.00 C ATOM 220 O CYS A 18 8.092 4.936 -0.743 1.00 0.00 O ATOM 221 CB CYS A 18 4.770 4.955 -0.906 1.00 0.00 C ATOM 222 SG CYS A 18 4.260 3.245 -1.273 1.00 0.00 S ATOM 0 H CYS A 18 5.124 4.625 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 18 6.211 6.461 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.020 5.029 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.925 5.620 -1.081 1.00 0.00 H new ATOM 0 HG CYS A 18 3.834 3.173 -2.499 1.00 0.00 H new ATOM 227 N GLY A 19 7.171 3.364 -2.062 1.00 0.00 N ATOM 228 CA GLY A 19 8.274 2.439 -1.880 1.00 0.00 C ATOM 229 C GLY A 19 7.837 1.131 -1.251 1.00 0.00 C ATOM 230 O GLY A 19 8.615 0.476 -0.558 1.00 0.00 O ATOM 0 H GLY A 19 6.423 3.025 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.738 2.237 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.034 2.904 -1.252 1.00 0.00 H new ATOM 234 N LYS A 20 6.587 0.750 -1.492 1.00 0.00 N ATOM 235 CA LYS A 20 6.046 -0.489 -0.945 1.00 0.00 C ATOM 236 C LYS A 20 6.309 -1.660 -1.886 1.00 0.00 C ATOM 237 O LYS A 20 6.628 -1.467 -3.059 1.00 0.00 O ATOM 238 CB LYS A 20 4.542 -0.347 -0.698 1.00 0.00 C ATOM 239 CG LYS A 20 4.032 -1.196 0.454 1.00 0.00 C ATOM 240 CD LYS A 20 2.751 -0.628 1.040 1.00 0.00 C ATOM 241 CE LYS A 20 2.129 -1.581 2.049 1.00 0.00 C ATOM 242 NZ LYS A 20 0.686 -1.290 2.271 1.00 0.00 N ATOM 0 H LYS A 20 5.929 1.281 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 20 6.547 -0.688 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.313 0.699 -0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.006 -0.622 -1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.854 -2.214 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.795 -1.253 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.962 0.327 1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.039 -0.430 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.243 -2.607 1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.664 -1.507 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.154 -2.183 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.570 -0.774 3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.324 -0.709 1.488 1.00 0.00 H new ATOM 256 N SER A 21 6.172 -2.875 -1.364 1.00 0.00 N ATOM 257 CA SER A 21 6.397 -4.078 -2.158 1.00 0.00 C ATOM 258 C SER A 21 5.197 -5.017 -2.073 1.00 0.00 C ATOM 259 O SER A 21 4.729 -5.347 -0.984 1.00 0.00 O ATOM 260 CB SER A 21 7.659 -4.800 -1.681 1.00 0.00 C ATOM 261 OG SER A 21 8.692 -3.877 -1.383 1.00 0.00 O ATOM 0 H SER A 21 5.906 -3.052 -0.395 1.00 0.00 H new ATOM 0 HA SER A 21 6.529 -3.779 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.430 -5.393 -0.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.998 -5.494 -2.450 1.00 0.00 H new ATOM 0 HG SER A 21 9.487 -4.363 -1.079 1.00 0.00 H new ATOM 267 N PHE A 22 4.705 -5.442 -3.232 1.00 0.00 N ATOM 268 CA PHE A 22 3.559 -6.343 -3.290 1.00 0.00 C ATOM 269 C PHE A 22 3.884 -7.583 -4.117 1.00 0.00 C ATOM 270 O PHE A 22 5.018 -7.766 -4.562 1.00 0.00 O ATOM 271 CB PHE A 22 2.348 -5.622 -3.886 1.00 0.00 C ATOM 272 CG PHE A 22 1.860 -4.476 -3.047 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.931 -4.684 -2.039 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.330 -3.191 -3.265 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.480 -3.631 -1.266 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.883 -2.134 -2.494 1.00 0.00 C ATOM 277 CZ PHE A 22 0.957 -2.355 -1.493 1.00 0.00 C ATOM 0 H PHE A 22 5.081 -5.178 -4.143 1.00 0.00 H new ATOM 0 HA PHE A 22 3.323 -6.657 -2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.608 -5.251 -4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.537 -6.338 -4.016 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.556 -5.680 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.054 -3.013 -4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.245 -3.806 -0.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.257 -1.137 -2.674 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.607 -1.531 -0.889 1.00 0.00 H new ATOM 287 N ILE A 23 2.882 -8.432 -4.318 1.00 0.00 N ATOM 288 CA ILE A 23 3.061 -9.655 -5.092 1.00 0.00 C ATOM 289 C ILE A 23 2.061 -9.729 -6.241 1.00 0.00 C ATOM 290 O ILE A 23 2.404 -10.140 -7.349 1.00 0.00 O ATOM 291 CB ILE A 23 2.905 -10.907 -4.209 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.551 -10.891 -3.496 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.040 -10.987 -3.199 1.00 0.00 C ATOM 294 CD1 ILE A 23 0.442 -11.543 -4.292 1.00 0.00 C ATOM 0 H ILE A 23 1.938 -8.296 -3.956 1.00 0.00 H new ATOM 0 HA ILE A 23 4.073 -9.629 -5.495 1.00 0.00 H new ATOM 0 HB ILE A 23 2.948 -11.790 -4.846 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.648 -11.401 -2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.275 -9.859 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.916 -11.877 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.993 -11.040 -3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.025 -10.101 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.488 -11.495 -3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.318 -11.019 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.697 -12.585 -4.485 1.00 0.00 H new ATOM 306 N GLN A 24 0.823 -9.328 -5.968 1.00 0.00 N ATOM 307 CA GLN A 24 -0.226 -9.348 -6.980 1.00 0.00 C ATOM 308 C GLN A 24 -0.386 -7.976 -7.626 1.00 0.00 C ATOM 309 O GLN A 24 -0.538 -6.967 -6.937 1.00 0.00 O ATOM 310 CB GLN A 24 -1.553 -9.792 -6.360 1.00 0.00 C ATOM 311 CG GLN A 24 -1.773 -11.295 -6.405 1.00 0.00 C ATOM 312 CD GLN A 24 -2.442 -11.750 -7.686 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.919 -10.933 -8.475 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.482 -13.059 -7.901 1.00 0.00 N ATOM 0 H GLN A 24 0.523 -8.986 -5.055 1.00 0.00 H new ATOM 0 HA GLN A 24 0.063 -10.061 -7.753 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.589 -9.459 -5.323 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.372 -9.298 -6.882 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.814 -11.802 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.385 -11.594 -5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.074 -13.700 -7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.920 -13.424 -8.747 1.00 0.00 H new ATOM 323 N LYS A 25 -0.352 -7.945 -8.954 1.00 0.00 N ATOM 324 CA LYS A 25 -0.494 -6.698 -9.695 1.00 0.00 C ATOM 325 C LYS A 25 -1.705 -5.910 -9.206 1.00 0.00 C ATOM 326 O LYS A 25 -1.808 -4.705 -9.436 1.00 0.00 O ATOM 327 CB LYS A 25 -0.627 -6.982 -11.193 1.00 0.00 C ATOM 328 CG LYS A 25 -1.992 -7.516 -11.591 1.00 0.00 C ATOM 329 CD LYS A 25 -2.033 -9.034 -11.543 1.00 0.00 C ATOM 330 CE LYS A 25 -1.252 -9.649 -12.695 1.00 0.00 C ATOM 331 NZ LYS A 25 -2.059 -9.703 -13.946 1.00 0.00 N ATOM 0 H LYS A 25 -0.227 -8.771 -9.540 1.00 0.00 H new ATOM 0 HA LYS A 25 0.401 -6.099 -9.524 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.429 -6.065 -11.747 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.136 -7.703 -11.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.752 -7.109 -10.923 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.237 -7.176 -12.597 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.620 -9.381 -10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.068 -9.373 -11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.347 -9.068 -12.871 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.936 -10.656 -12.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.492 -10.128 -14.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.910 -10.279 -13.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.339 -8.740 -14.220 1.00 0.00 H new ATOM 345 N SER A 26 -2.620 -6.598 -8.530 1.00 0.00 N ATOM 346 CA SER A 26 -3.825 -5.963 -8.011 1.00 0.00 C ATOM 347 C SER A 26 -3.547 -5.279 -6.676 1.00 0.00 C ATOM 348 O SER A 26 -3.914 -4.122 -6.469 1.00 0.00 O ATOM 349 CB SER A 26 -4.941 -6.996 -7.846 1.00 0.00 C ATOM 350 OG SER A 26 -5.195 -7.672 -9.065 1.00 0.00 O ATOM 0 H SER A 26 -2.549 -7.596 -8.329 1.00 0.00 H new ATOM 0 HA SER A 26 -4.144 -5.206 -8.727 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.662 -7.717 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.850 -6.502 -7.504 1.00 0.00 H new ATOM 0 HG SER A 26 -5.911 -8.328 -8.932 1.00 0.00 H new ATOM 356 N HIS A 27 -2.896 -6.004 -5.772 1.00 0.00 N ATOM 357 CA HIS A 27 -2.568 -5.469 -4.455 1.00 0.00 C ATOM 358 C HIS A 27 -1.907 -4.099 -4.575 1.00 0.00 C ATOM 359 O HIS A 27 -2.222 -3.178 -3.820 1.00 0.00 O ATOM 360 CB HIS A 27 -1.644 -6.430 -3.707 1.00 0.00 C ATOM 361 CG HIS A 27 -2.366 -7.564 -3.047 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.836 -8.287 -1.999 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.586 -8.098 -3.291 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.698 -9.217 -1.628 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.768 -9.124 -2.396 1.00 0.00 N ATOM 0 H HIS A 27 -2.585 -6.963 -5.927 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.496 -5.358 -3.893 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.911 -6.834 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.090 -5.874 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.286 -7.777 -4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.552 -9.932 -0.832 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.595 -9.718 -2.335 1.00 0.00 H new ATOM 373 N LEU A 28 -0.990 -3.972 -5.528 1.00 0.00 N ATOM 374 CA LEU A 28 -0.283 -2.714 -5.746 1.00 0.00 C ATOM 375 C LEU A 28 -1.185 -1.696 -6.437 1.00 0.00 C ATOM 376 O LEU A 28 -1.483 -0.639 -5.883 1.00 0.00 O ATOM 377 CB LEU A 28 0.973 -2.951 -6.585 1.00 0.00 C ATOM 378 CG LEU A 28 1.676 -1.699 -7.110 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.522 -1.064 -6.017 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.533 -2.036 -8.321 1.00 0.00 C ATOM 0 H LEU A 28 -0.719 -4.724 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 28 0.007 -2.315 -4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.685 -3.518 -5.985 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.704 -3.576 -7.436 1.00 0.00 H new ATOM 0 HG LEU A 28 0.916 -0.981 -7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.015 -0.174 -6.409 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.884 -0.786 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.275 -1.776 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.026 -1.133 -8.681 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.286 -2.773 -8.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.902 -2.445 -9.111 1.00 0.00 H new ATOM 392 N ASN A 29 -1.619 -2.024 -7.650 1.00 0.00 N ATOM 393 CA ASN A 29 -2.488 -1.139 -8.416 1.00 0.00 C ATOM 394 C ASN A 29 -3.536 -0.492 -7.515 1.00 0.00 C ATOM 395 O ASN A 29 -3.861 0.685 -7.671 1.00 0.00 O ATOM 396 CB ASN A 29 -3.177 -1.915 -9.541 1.00 0.00 C ATOM 397 CG ASN A 29 -4.301 -1.126 -10.183 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.122 0.029 -10.570 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.469 -1.747 -10.300 1.00 0.00 N ATOM 0 H ASN A 29 -1.383 -2.896 -8.123 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.871 -0.352 -8.850 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.441 -2.178 -10.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.573 -2.850 -9.144 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.262 -1.266 -10.724 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.573 -2.705 -9.966 1.00 0.00 H new ATOM 406 N ARG A 30 -4.058 -1.268 -6.572 1.00 0.00 N ATOM 407 CA ARG A 30 -5.069 -0.771 -5.646 1.00 0.00 C ATOM 408 C ARG A 30 -4.437 0.116 -4.577 1.00 0.00 C ATOM 409 O ARG A 30 -4.856 1.256 -4.375 1.00 0.00 O ATOM 410 CB ARG A 30 -5.805 -1.938 -4.986 1.00 0.00 C ATOM 411 CG ARG A 30 -6.839 -2.594 -5.886 1.00 0.00 C ATOM 412 CD ARG A 30 -7.387 -3.870 -5.268 1.00 0.00 C ATOM 413 NE ARG A 30 -7.913 -4.786 -6.277 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.117 -4.664 -6.824 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.916 -3.669 -6.461 1.00 0.00 N ATOM 416 NH2 ARG A 30 -9.525 -5.537 -7.736 1.00 0.00 N ATOM 0 H ARG A 30 -3.798 -2.244 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.784 -0.175 -6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.077 -2.688 -4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.297 -1.581 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.657 -1.897 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.390 -2.821 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.598 -4.367 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.176 -3.619 -4.559 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.323 -5.562 -6.578 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.606 -2.996 -5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.840 -3.577 -6.883 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.914 -6.303 -8.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.450 -5.442 -8.155 1.00 0.00 H new ATOM 430 N HIS A 31 -3.428 -0.416 -3.894 1.00 0.00 N ATOM 431 CA HIS A 31 -2.739 0.328 -2.846 1.00 0.00 C ATOM 432 C HIS A 31 -2.375 1.730 -3.324 1.00 0.00 C ATOM 433 O HIS A 31 -2.679 2.721 -2.660 1.00 0.00 O ATOM 434 CB HIS A 31 -1.478 -0.418 -2.408 1.00 0.00 C ATOM 435 CG HIS A 31 -0.408 0.480 -1.867 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.153 0.619 -0.519 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.474 1.287 -2.500 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.840 1.473 -0.347 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.239 1.893 -1.534 1.00 0.00 N ATOM 0 H HIS A 31 -3.070 -1.359 -4.048 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.414 0.418 -1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.745 -1.151 -1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.080 -0.972 -3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.560 1.428 -3.567 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.255 1.776 0.603 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.992 2.559 -1.705 1.00 0.00 H new ATOM 447 N ARG A 32 -1.721 1.805 -4.478 1.00 0.00 N ATOM 448 CA ARG A 32 -1.314 3.086 -5.044 1.00 0.00 C ATOM 449 C ARG A 32 -2.432 4.116 -4.918 1.00 0.00 C ATOM 450 O ARG A 32 -2.178 5.320 -4.864 1.00 0.00 O ATOM 451 CB ARG A 32 -0.924 2.918 -6.513 1.00 0.00 C ATOM 452 CG ARG A 32 0.333 2.089 -6.719 1.00 0.00 C ATOM 453 CD ARG A 32 0.356 1.444 -8.096 1.00 0.00 C ATOM 454 NE ARG A 32 1.715 1.136 -8.534 1.00 0.00 N ATOM 455 CZ ARG A 32 2.524 2.026 -9.097 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.114 3.272 -9.290 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.747 1.670 -9.469 1.00 0.00 N ATOM 0 H ARG A 32 -1.461 0.994 -5.040 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.450 3.443 -4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.750 2.449 -7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.776 3.903 -6.956 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.212 2.723 -6.598 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.390 1.316 -5.953 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.235 0.528 -8.077 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.115 2.112 -8.817 1.00 0.00 H new ATOM 0 HE ARG A 32 2.061 0.186 -8.400 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.175 3.550 -9.006 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.738 3.953 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.066 0.712 -9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.368 2.354 -9.901 1.00 0.00 H new ATOM 471 N ARG A 33 -3.670 3.635 -4.872 1.00 0.00 N ATOM 472 CA ARG A 33 -4.828 4.514 -4.754 1.00 0.00 C ATOM 473 C ARG A 33 -4.641 5.509 -3.612 1.00 0.00 C ATOM 474 O ARG A 33 -4.990 6.683 -3.736 1.00 0.00 O ATOM 475 CB ARG A 33 -6.098 3.692 -4.527 1.00 0.00 C ATOM 476 CG ARG A 33 -6.223 3.142 -3.115 1.00 0.00 C ATOM 477 CD ARG A 33 -7.281 2.053 -3.033 1.00 0.00 C ATOM 478 NE ARG A 33 -7.407 1.514 -1.682 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.037 2.142 -0.695 1.00 0.00 C ATOM 480 NH1 ARG A 33 -8.595 3.326 -0.909 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.110 1.586 0.507 1.00 0.00 N ATOM 0 H ARG A 33 -3.897 2.642 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.926 5.071 -5.686 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.967 4.314 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.115 2.862 -5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.262 2.742 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.478 3.950 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.242 2.456 -3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.027 1.248 -3.722 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.988 0.605 -1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.541 3.756 -1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.078 3.807 -0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.682 0.675 0.674 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.594 2.069 1.264 1.00 0.00 H new ATOM 495 N ILE A 34 -4.090 5.030 -2.502 1.00 0.00 N ATOM 496 CA ILE A 34 -3.857 5.877 -1.339 1.00 0.00 C ATOM 497 C ILE A 34 -3.266 7.222 -1.748 1.00 0.00 C ATOM 498 O ILE A 34 -3.565 8.253 -1.144 1.00 0.00 O ATOM 499 CB ILE A 34 -2.912 5.200 -0.329 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.509 5.064 -0.923 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.457 3.837 0.074 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.470 4.611 0.079 1.00 0.00 C ATOM 0 H ILE A 34 -3.797 4.060 -2.384 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.826 6.037 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.850 5.823 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.540 4.353 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.205 6.024 -1.340 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.778 3.370 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.439 3.959 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.545 3.205 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.500 4.536 -0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.410 5.333 0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.750 3.636 0.478 1.00 0.00 H new ATOM 514 N HIS A 35 -2.427 7.205 -2.779 1.00 0.00 N ATOM 515 CA HIS A 35 -1.796 8.424 -3.271 1.00 0.00 C ATOM 516 C HIS A 35 -2.725 9.171 -4.223 1.00 0.00 C ATOM 517 O HIS A 35 -3.082 10.324 -3.982 1.00 0.00 O ATOM 518 CB HIS A 35 -0.481 8.092 -3.978 1.00 0.00 C ATOM 519 CG HIS A 35 0.331 7.048 -3.275 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.733 7.167 -1.961 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.814 5.861 -3.709 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.430 6.098 -1.619 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.493 5.290 -2.661 1.00 0.00 N ATOM 0 H HIS A 35 -2.169 6.361 -3.290 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.588 9.067 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.698 7.751 -4.990 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.113 9.002 -4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.689 5.441 -4.696 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.873 5.916 -0.651 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.969 4.388 -2.684 1.00 0.00 H new