USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 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 27 GLN : amide:sc= -4.13 K(o=-33,f=-40!) USER MOD Set 1.2: A 79 HIS : no HD1:sc= -28.6! C(o=-33!,f=-34!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -10.1! C(o=-16!,f=-10!) USER MOD Single : A 19 SER OG : rot 45:sc= 0.306 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.016) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.223 K(o=-0.22,f=-4.5!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -2.28! USER MOD Single : A 71 MET CE :methyl -177:sc= -4.53! (180deg=-4.81!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.08! C(o=-7.1!,f=-10!) USER MOD Single : A 80 THR OG1 : rot -44:sc= -1.35! USER MOD Single : A 83 HIS : no HD1:sc= -0.77 X(o=-0.77,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 5.513 4.522 -3.401 1.00 0.00 N ATOM 148 CA LEU A 12 6.808 3.926 -3.092 1.00 0.00 C ATOM 149 C LEU A 12 7.620 4.807 -2.171 1.00 0.00 C ATOM 150 O LEU A 12 7.717 6.019 -2.368 1.00 0.00 O ATOM 151 CB LEU A 12 7.589 3.635 -4.366 1.00 0.00 C ATOM 152 CG LEU A 12 7.202 2.332 -5.060 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.719 2.061 -4.889 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.570 2.401 -6.528 1.00 0.00 C ATOM 0 HA LEU A 12 6.617 2.985 -2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.444 4.460 -5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.652 3.603 -4.127 1.00 0.00 H new ATOM 0 HG LEU A 12 7.751 1.509 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.459 1.128 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.484 1.981 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.147 2.879 -5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.291 1.468 -7.017 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.040 3.230 -6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.644 2.555 -6.627 1.00 0.00 H new ATOM 166 N GLN A 13 8.201 4.187 -1.156 1.00 0.00 N ATOM 167 CA GLN A 13 9.002 4.917 -0.197 1.00 0.00 C ATOM 168 C GLN A 13 10.471 4.765 -0.481 1.00 0.00 C ATOM 169 O GLN A 13 11.266 4.452 0.404 1.00 0.00 O ATOM 170 CB GLN A 13 8.711 4.458 1.209 1.00 0.00 C ATOM 171 CG GLN A 13 7.258 4.619 1.610 1.00 0.00 C ATOM 172 CD GLN A 13 7.075 4.734 3.111 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.569 3.903 3.873 1.00 0.00 O ATOM 174 NE2 GLN A 13 6.367 5.770 3.545 1.00 0.00 N ATOM 0 H GLN A 13 8.131 3.185 -0.979 1.00 0.00 H new ATOM 0 HA GLN A 13 8.736 5.970 -0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.992 3.409 1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.336 5.021 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.849 5.507 1.129 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.687 3.766 1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.975 6.435 2.878 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.215 5.901 4.545 1.00 0.00 H new ATOM 183 N GLU A 14 10.798 4.987 -1.727 1.00 0.00 N ATOM 184 CA GLU A 14 12.169 4.888 -2.211 1.00 0.00 C ATOM 185 C GLU A 14 13.115 4.544 -1.086 1.00 0.00 C ATOM 186 O GLU A 14 13.281 5.290 -0.122 1.00 0.00 O ATOM 187 CB GLU A 14 12.625 6.175 -2.872 1.00 0.00 C ATOM 188 CG GLU A 14 13.745 5.980 -3.885 1.00 0.00 C ATOM 189 CD GLU A 14 13.886 7.169 -4.817 1.00 0.00 C ATOM 190 OE1 GLU A 14 13.053 7.304 -5.737 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.830 7.964 -4.625 1.00 0.00 O ATOM 0 H GLU A 14 10.123 5.244 -2.447 1.00 0.00 H new ATOM 0 HA GLU A 14 12.185 4.091 -2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.773 6.639 -3.370 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.961 6.869 -2.102 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.686 5.820 -3.358 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.551 5.082 -4.471 1.00 0.00 H new ATOM 198 N ASN A 15 13.715 3.400 -1.234 1.00 0.00 N ATOM 199 CA ASN A 15 14.647 2.877 -0.265 1.00 0.00 C ATOM 200 C ASN A 15 15.828 3.812 -0.055 1.00 0.00 C ATOM 201 O ASN A 15 16.713 3.910 -0.905 1.00 0.00 O ATOM 202 CB ASN A 15 15.129 1.522 -0.729 1.00 0.00 C ATOM 203 CG ASN A 15 15.206 0.514 0.389 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.418 -0.733 0.014 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 15.076 0.851 1.566 1.00 0.00 N flip ATOM 0 H ASN A 15 13.572 2.792 -2.040 1.00 0.00 H new ATOM 0 HA ASN A 15 14.135 2.785 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.458 1.149 -1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.114 1.628 -1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.914 1.830 1.801 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.131 0.151 2.306 1.00 0.00 H new ATOM 212 N PRO A 16 15.868 4.500 1.095 1.00 0.00 N ATOM 213 CA PRO A 16 16.957 5.413 1.427 1.00 0.00 C ATOM 214 C PRO A 16 18.162 4.656 1.960 1.00 0.00 C ATOM 215 O PRO A 16 18.977 5.192 2.711 1.00 0.00 O ATOM 216 CB PRO A 16 16.345 6.290 2.514 1.00 0.00 C ATOM 217 CG PRO A 16 15.375 5.395 3.211 1.00 0.00 C ATOM 218 CD PRO A 16 14.864 4.425 2.172 1.00 0.00 C ATOM 0 HA PRO A 16 17.321 5.977 0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.106 6.662 3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.847 7.161 2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.857 4.865 4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.555 5.971 3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.783 3.415 2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.873 4.706 1.815 1.00 0.00 H new ATOM 226 N PHE A 17 18.252 3.397 1.560 1.00 0.00 N ATOM 227 CA PHE A 17 19.331 2.522 1.975 1.00 0.00 C ATOM 228 C PHE A 17 20.126 2.056 0.774 1.00 0.00 C ATOM 229 O PHE A 17 21.312 2.351 0.631 1.00 0.00 O ATOM 230 CB PHE A 17 18.756 1.300 2.678 1.00 0.00 C ATOM 231 CG PHE A 17 19.692 0.702 3.674 1.00 0.00 C ATOM 232 CD1 PHE A 17 20.039 1.406 4.808 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.230 -0.557 3.470 1.00 0.00 C ATOM 234 CE1 PHE A 17 20.911 0.868 5.734 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.103 -1.105 4.392 1.00 0.00 C ATOM 236 CZ PHE A 17 21.444 -0.390 5.526 1.00 0.00 C ATOM 0 H PHE A 17 17.576 2.955 0.937 1.00 0.00 H new ATOM 0 HA PHE A 17 19.983 3.076 2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.830 1.580 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.499 0.547 1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.624 2.389 4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.966 -1.116 2.584 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.176 1.429 6.618 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.517 -2.089 4.227 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.126 -0.814 6.248 1.00 0.00 H new ATOM 246 N PHE A 18 19.444 1.317 -0.081 1.00 0.00 N ATOM 247 CA PHE A 18 20.043 0.778 -1.286 1.00 0.00 C ATOM 248 C PHE A 18 20.432 1.897 -2.236 1.00 0.00 C ATOM 249 O PHE A 18 21.297 1.725 -3.094 1.00 0.00 O ATOM 250 CB PHE A 18 19.061 -0.169 -1.964 1.00 0.00 C ATOM 251 CG PHE A 18 19.631 -0.873 -3.156 1.00 0.00 C ATOM 252 CD1 PHE A 18 20.018 -0.161 -4.277 1.00 0.00 C ATOM 253 CD2 PHE A 18 19.777 -2.249 -3.154 1.00 0.00 C ATOM 254 CE1 PHE A 18 20.543 -0.809 -5.379 1.00 0.00 C ATOM 255 CE2 PHE A 18 20.302 -2.905 -4.251 1.00 0.00 C ATOM 256 CZ PHE A 18 20.686 -2.183 -5.365 1.00 0.00 C ATOM 0 H PHE A 18 18.461 1.074 0.041 1.00 0.00 H new ATOM 0 HA PHE A 18 20.946 0.230 -1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 18 18.727 -0.912 -1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 18 18.180 0.394 -2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 18 19.909 0.913 -4.291 1.00 0.00 H new ATOM 0 HD2 PHE A 18 19.477 -2.817 -2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 18 20.841 -0.243 -6.249 1.00 0.00 H new ATOM 0 HE2 PHE A 18 20.412 -3.979 -4.238 1.00 0.00 H new ATOM 0 HZ PHE A 18 21.097 -2.692 -6.224 1.00 0.00 H new ATOM 266 N SER A 19 19.787 3.048 -2.074 1.00 0.00 N ATOM 267 CA SER A 19 20.068 4.196 -2.920 1.00 0.00 C ATOM 268 C SER A 19 21.537 4.220 -3.313 1.00 0.00 C ATOM 269 O SER A 19 22.405 4.576 -2.515 1.00 0.00 O ATOM 270 CB SER A 19 19.692 5.493 -2.211 1.00 0.00 C ATOM 271 OG SER A 19 20.261 5.554 -0.915 1.00 0.00 O ATOM 0 H SER A 19 19.069 3.207 -1.367 1.00 0.00 H new ATOM 0 HA SER A 19 19.465 4.109 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 19 20.032 6.344 -2.801 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.607 5.569 -2.138 1.00 0.00 H new ATOM 0 HG SER A 19 21.197 5.265 -0.955 1.00 0.00 H new ATOM 277 N GLN A 20 21.801 3.829 -4.547 1.00 0.00 N ATOM 278 CA GLN A 20 23.161 3.787 -5.067 1.00 0.00 C ATOM 279 C GLN A 20 23.382 4.896 -6.083 1.00 0.00 C ATOM 280 O GLN A 20 22.449 5.613 -6.445 1.00 0.00 O ATOM 281 CB GLN A 20 23.432 2.430 -5.718 1.00 0.00 C ATOM 282 CG GLN A 20 24.023 1.404 -4.767 1.00 0.00 C ATOM 283 CD GLN A 20 25.264 0.736 -5.328 1.00 0.00 C ATOM 284 OE1 GLN A 20 26.385 1.042 -4.924 1.00 0.00 O ATOM 285 NE2 GLN A 20 25.067 -0.179 -6.270 1.00 0.00 N ATOM 0 H GLN A 20 21.088 3.534 -5.214 1.00 0.00 H new ATOM 0 HA GLN A 20 23.850 3.933 -4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 20 22.499 2.040 -6.126 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.113 2.569 -6.557 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.271 1.889 -3.823 1.00 0.00 H new ATOM 0 HG3 GLN A 20 23.274 0.644 -4.547 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.119 -0.401 -6.575 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.863 -0.659 -6.689 1.00 0.00 H new ATOM 294 N PRO A 21 24.623 5.045 -6.566 1.00 0.00 N ATOM 295 CA PRO A 21 24.964 6.064 -7.559 1.00 0.00 C ATOM 296 C PRO A 21 24.215 5.835 -8.866 1.00 0.00 C ATOM 297 O PRO A 21 24.822 5.643 -9.920 1.00 0.00 O ATOM 298 CB PRO A 21 26.477 5.890 -7.765 1.00 0.00 C ATOM 299 CG PRO A 21 26.944 5.095 -6.591 1.00 0.00 C ATOM 300 CD PRO A 21 25.786 4.228 -6.191 1.00 0.00 C ATOM 0 HA PRO A 21 24.692 7.068 -7.232 1.00 0.00 H new ATOM 0 HB2 PRO A 21 26.690 5.373 -8.700 1.00 0.00 H new ATOM 0 HB3 PRO A 21 26.981 6.855 -7.813 1.00 0.00 H new ATOM 0 HG2 PRO A 21 27.813 4.490 -6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 21 27.243 5.748 -5.772 1.00 0.00 H new ATOM 0 HD2 PRO A 21 25.796 3.273 -6.716 1.00 0.00 H new ATOM 0 HD3 PRO A 21 25.797 4.005 -5.124 1.00 0.00 H new ATOM 308 N GLY A 22 22.889 5.848 -8.781 1.00 0.00 N ATOM 309 CA GLY A 22 22.063 5.634 -9.953 1.00 0.00 C ATOM 310 C GLY A 22 20.971 4.604 -9.725 1.00 0.00 C ATOM 311 O GLY A 22 20.489 3.988 -10.676 1.00 0.00 O ATOM 0 H GLY A 22 22.370 6.004 -7.917 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.608 6.579 -10.248 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.693 5.311 -10.782 1.00 0.00 H new ATOM 315 N ALA A 23 20.577 4.410 -8.466 1.00 0.00 N ATOM 316 CA ALA A 23 19.535 3.441 -8.142 1.00 0.00 C ATOM 317 C ALA A 23 18.997 3.630 -6.737 1.00 0.00 C ATOM 318 O ALA A 23 19.617 3.249 -5.745 1.00 0.00 O ATOM 319 CB ALA A 23 20.055 2.026 -8.335 1.00 0.00 C ATOM 0 H ALA A 23 20.961 4.907 -7.662 1.00 0.00 H new ATOM 0 HA ALA A 23 18.704 3.610 -8.827 1.00 0.00 H new ATOM 0 HB1 ALA A 23 19.268 1.313 -8.090 1.00 0.00 H new ATOM 0 HB2 ALA A 23 20.359 1.889 -9.373 1.00 0.00 H new ATOM 0 HB3 ALA A 23 20.911 1.861 -7.681 1.00 0.00 H new ATOM 325 N PRO A 24 17.823 4.251 -6.668 1.00 0.00 N ATOM 326 CA PRO A 24 17.119 4.563 -5.444 1.00 0.00 C ATOM 327 C PRO A 24 15.942 3.630 -5.179 1.00 0.00 C ATOM 328 O PRO A 24 14.800 3.934 -5.516 1.00 0.00 O ATOM 329 CB PRO A 24 16.638 5.967 -5.771 1.00 0.00 C ATOM 330 CG PRO A 24 16.370 5.951 -7.252 1.00 0.00 C ATOM 331 CD PRO A 24 17.073 4.748 -7.816 1.00 0.00 C ATOM 0 HA PRO A 24 17.728 4.465 -4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.738 6.217 -5.210 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.391 6.712 -5.514 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.299 5.899 -7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.736 6.865 -7.719 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.369 4.006 -8.192 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.729 5.013 -8.645 1.00 0.00 H new ATOM 339 N ILE A 25 16.253 2.491 -4.587 1.00 0.00 N ATOM 340 CA ILE A 25 15.290 1.463 -4.257 1.00 0.00 C ATOM 341 C ILE A 25 13.994 1.983 -3.651 1.00 0.00 C ATOM 342 O ILE A 25 13.748 3.186 -3.627 1.00 0.00 O ATOM 343 CB ILE A 25 15.971 0.455 -3.341 1.00 0.00 C ATOM 344 CG1 ILE A 25 17.072 -0.181 -4.137 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.998 -0.602 -2.885 1.00 0.00 C ATOM 346 CD1 ILE A 25 16.562 -0.638 -5.477 1.00 0.00 C ATOM 0 H ILE A 25 17.207 2.252 -4.317 1.00 0.00 H new ATOM 0 HA ILE A 25 14.974 0.992 -5.188 1.00 0.00 H new ATOM 0 HB ILE A 25 16.356 0.952 -2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.886 0.531 -4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.481 -1.030 -3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.509 -1.310 -2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.179 -0.132 -2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.601 -1.130 -3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 25 17.376 -1.096 -6.039 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.764 -1.367 -5.333 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.176 0.218 -6.031 1.00 0.00 H new ATOM 358 N LEU A 26 13.123 1.047 -3.247 1.00 0.00 N ATOM 359 CA LEU A 26 11.804 1.389 -2.743 1.00 0.00 C ATOM 360 C LEU A 26 11.211 0.375 -1.803 1.00 0.00 C ATOM 361 O LEU A 26 11.890 -0.475 -1.234 1.00 0.00 O ATOM 362 CB LEU A 26 10.908 1.466 -3.941 1.00 0.00 C ATOM 363 CG LEU A 26 11.692 1.426 -5.221 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.874 0.810 -6.332 1.00 0.00 C ATOM 365 CD2 LEU A 26 12.167 2.817 -5.595 1.00 0.00 C ATOM 0 H LEU A 26 13.318 0.046 -3.263 1.00 0.00 H new ATOM 0 HA LEU A 26 11.895 2.317 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.201 0.637 -3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.323 2.385 -3.900 1.00 0.00 H new ATOM 0 HG LEU A 26 12.570 0.799 -5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.462 0.791 -7.250 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.597 -0.208 -6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.972 1.401 -6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.734 2.770 -6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.306 3.472 -5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.803 3.210 -4.802 1.00 0.00 H new ATOM 377 N GLN A 27 9.903 0.498 -1.679 1.00 0.00 N ATOM 378 CA GLN A 27 9.110 -0.383 -0.833 1.00 0.00 C ATOM 379 C GLN A 27 7.682 0.144 -0.674 1.00 0.00 C ATOM 380 O GLN A 27 7.239 0.445 0.434 1.00 0.00 O ATOM 381 CB GLN A 27 9.782 -0.535 0.527 1.00 0.00 C ATOM 382 CG GLN A 27 9.511 -1.869 1.203 1.00 0.00 C ATOM 383 CD GLN A 27 8.066 -2.310 1.078 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.562 -2.524 -0.024 1.00 0.00 O ATOM 385 NE2 GLN A 27 7.392 -2.450 2.214 1.00 0.00 N ATOM 0 H GLN A 27 9.357 1.212 -2.161 1.00 0.00 H new ATOM 0 HA GLN A 27 9.050 -1.361 -1.311 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.858 -0.413 0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.442 0.268 1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.157 -2.630 0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.773 -1.796 2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.850 -2.262 3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.416 -2.746 2.195 1.00 0.00 H new ATOM 394 N CYS A 28 6.976 0.253 -1.801 1.00 0.00 N ATOM 395 CA CYS A 28 5.594 0.743 -1.831 1.00 0.00 C ATOM 396 C CYS A 28 4.980 0.835 -0.436 1.00 0.00 C ATOM 397 O CYS A 28 4.699 -0.181 0.200 1.00 0.00 O ATOM 398 CB CYS A 28 4.718 -0.141 -2.722 1.00 0.00 C ATOM 399 SG CYS A 28 3.074 0.558 -3.080 1.00 0.00 S ATOM 0 H CYS A 28 7.345 0.005 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 28 5.632 1.750 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.238 -0.318 -3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.591 -1.111 -2.241 1.00 0.00 H new ATOM 892 N VAL A 61 0.071 -3.463 -3.557 1.00 0.00 N ATOM 893 CA VAL A 61 1.137 -4.457 -3.582 1.00 0.00 C ATOM 894 C VAL A 61 1.887 -4.355 -4.903 1.00 0.00 C ATOM 895 O VAL A 61 1.477 -4.951 -5.899 1.00 0.00 O ATOM 896 CB VAL A 61 0.584 -5.888 -3.422 1.00 0.00 C ATOM 897 CG1 VAL A 61 1.629 -6.803 -2.801 1.00 0.00 C ATOM 898 CG2 VAL A 61 -0.688 -5.881 -2.590 1.00 0.00 C ATOM 0 HA VAL A 61 1.806 -4.257 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 61 0.342 -6.273 -4.413 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.218 -7.807 -2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.510 -6.836 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.908 -6.422 -1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.062 -6.900 -2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.474 -5.473 -1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.441 -5.265 -3.082 1.00 0.00 H new ATOM 908 N ALA A 62 2.968 -3.575 -4.912 1.00 0.00 N ATOM 909 CA ALA A 62 3.758 -3.365 -6.124 1.00 0.00 C ATOM 910 C ALA A 62 3.244 -4.193 -7.294 1.00 0.00 C ATOM 911 O ALA A 62 3.354 -5.419 -7.298 1.00 0.00 O ATOM 912 CB ALA A 62 5.222 -3.675 -5.879 1.00 0.00 C ATOM 0 H ALA A 62 3.316 -3.078 -4.092 1.00 0.00 H new ATOM 0 HA ALA A 62 3.655 -2.312 -6.386 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.787 -3.511 -6.796 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.606 -3.023 -5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.327 -4.715 -5.570 1.00 0.00 H new ATOM 918 N LYS A 63 2.702 -3.510 -8.295 1.00 0.00 N ATOM 919 CA LYS A 63 2.193 -4.170 -9.483 1.00 0.00 C ATOM 920 C LYS A 63 3.348 -4.773 -10.253 1.00 0.00 C ATOM 921 O LYS A 63 3.213 -5.796 -10.924 1.00 0.00 O ATOM 922 CB LYS A 63 1.460 -3.167 -10.366 1.00 0.00 C ATOM 923 CG LYS A 63 0.630 -3.818 -11.457 1.00 0.00 C ATOM 924 CD LYS A 63 0.165 -2.804 -12.490 1.00 0.00 C ATOM 925 CE LYS A 63 -1.104 -3.264 -13.188 1.00 0.00 C ATOM 926 NZ LYS A 63 -0.897 -4.537 -13.932 1.00 0.00 N ATOM 0 H LYS A 63 2.605 -2.495 -8.304 1.00 0.00 H new ATOM 0 HA LYS A 63 1.497 -4.955 -9.187 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.810 -2.553 -9.743 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.188 -2.498 -10.824 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.218 -4.594 -11.948 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.236 -4.308 -11.012 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.012 -1.844 -12.005 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.952 -2.648 -13.228 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.896 -3.399 -12.451 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.440 -2.490 -13.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.754 -4.764 -14.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.092 -4.432 -14.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.701 -5.305 -13.258 1.00 0.00 H new ATOM 940 N SER A 64 4.493 -4.119 -10.133 1.00 0.00 N ATOM 941 CA SER A 64 5.701 -4.566 -10.798 1.00 0.00 C ATOM 942 C SER A 64 6.923 -4.176 -9.986 1.00 0.00 C ATOM 943 O SER A 64 7.242 -2.996 -9.846 1.00 0.00 O ATOM 944 CB SER A 64 5.795 -3.981 -12.207 1.00 0.00 C ATOM 945 OG SER A 64 4.730 -4.436 -13.022 1.00 0.00 O ATOM 0 H SER A 64 4.608 -3.272 -9.577 1.00 0.00 H new ATOM 0 HA SER A 64 5.663 -5.652 -10.880 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.776 -2.892 -12.154 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.747 -4.262 -12.658 1.00 0.00 H new ATOM 0 HG SER A 64 4.813 -4.046 -13.917 1.00 0.00 H new ATOM 951 N TYR A 65 7.591 -5.177 -9.440 1.00 0.00 N ATOM 952 CA TYR A 65 8.769 -4.952 -8.622 1.00 0.00 C ATOM 953 C TYR A 65 10.042 -5.053 -9.434 1.00 0.00 C ATOM 954 O TYR A 65 10.073 -5.663 -10.503 1.00 0.00 O ATOM 955 CB TYR A 65 8.829 -5.982 -7.498 1.00 0.00 C ATOM 956 CG TYR A 65 8.357 -7.359 -7.903 1.00 0.00 C ATOM 957 CD1 TYR A 65 9.097 -8.133 -8.788 1.00 0.00 C ATOM 958 CD2 TYR A 65 7.177 -7.887 -7.397 1.00 0.00 C ATOM 959 CE1 TYR A 65 8.674 -9.394 -9.158 1.00 0.00 C ATOM 960 CE2 TYR A 65 6.747 -9.148 -7.762 1.00 0.00 C ATOM 961 CZ TYR A 65 7.499 -9.898 -8.642 1.00 0.00 C ATOM 962 OH TYR A 65 7.073 -11.154 -9.009 1.00 0.00 O ATOM 0 H TYR A 65 7.336 -6.158 -9.549 1.00 0.00 H new ATOM 0 HA TYR A 65 8.691 -3.944 -8.214 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.855 -6.052 -7.137 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.221 -5.631 -6.664 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.018 -7.742 -9.193 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.586 -7.303 -6.707 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.260 -9.983 -9.848 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.826 -9.545 -7.360 1.00 0.00 H new ATOM 0 HH TYR A 65 6.229 -11.359 -8.555 1.00 0.00 H new ATOM 972 N ASN A 66 11.106 -4.495 -8.883 1.00 0.00 N ATOM 973 CA ASN A 66 12.409 -4.565 -9.518 1.00 0.00 C ATOM 974 C ASN A 66 13.406 -4.984 -8.474 1.00 0.00 C ATOM 975 O ASN A 66 14.588 -4.649 -8.519 1.00 0.00 O ATOM 976 CB ASN A 66 12.800 -3.237 -10.149 1.00 0.00 C ATOM 977 CG ASN A 66 12.997 -3.344 -11.648 1.00 0.00 C ATOM 978 OD1 ASN A 66 12.212 -2.808 -12.430 1.00 0.00 O ATOM 979 ND2 ASN A 66 14.051 -4.041 -12.057 1.00 0.00 N ATOM 0 H ASN A 66 11.093 -3.989 -7.998 1.00 0.00 H new ATOM 0 HA ASN A 66 12.384 -5.292 -10.330 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.028 -2.497 -9.939 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.720 -2.877 -9.689 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.235 -4.149 -13.054 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.676 -4.469 -11.374 1.00 0.00 H new ATOM 986 N ARG A 67 12.860 -5.724 -7.534 1.00 0.00 N ATOM 987 CA ARG A 67 13.588 -6.261 -6.396 1.00 0.00 C ATOM 988 C ARG A 67 15.086 -6.076 -6.544 1.00 0.00 C ATOM 989 O ARG A 67 15.673 -6.374 -7.585 1.00 0.00 O ATOM 990 CB ARG A 67 13.257 -7.736 -6.230 1.00 0.00 C ATOM 991 CG ARG A 67 13.294 -8.476 -7.541 1.00 0.00 C ATOM 992 CD ARG A 67 14.257 -9.651 -7.505 1.00 0.00 C ATOM 993 NE ARG A 67 14.360 -10.307 -8.804 1.00 0.00 N ATOM 994 CZ ARG A 67 13.473 -11.189 -9.252 1.00 0.00 C ATOM 995 NH1 ARG A 67 12.426 -11.515 -8.506 1.00 0.00 N ATOM 996 NH2 ARG A 67 13.628 -11.742 -10.446 1.00 0.00 N ATOM 0 H ARG A 67 11.872 -5.978 -7.536 1.00 0.00 H new ATOM 0 HA ARG A 67 13.278 -5.710 -5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.966 -8.190 -5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.267 -7.837 -5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 67 12.294 -8.835 -7.783 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.588 -7.791 -8.336 1.00 0.00 H new ATOM 0 HD2 ARG A 67 15.242 -9.304 -7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 67 13.923 -10.372 -6.759 1.00 0.00 H new ATOM 0 HE ARG A 67 15.155 -10.076 -9.400 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.301 -11.089 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.745 -12.192 -8.850 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.430 -11.491 -11.024 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.945 -12.419 -10.787 1.00 0.00 H new ATOM 1010 N VAL A 68 15.687 -5.589 -5.481 1.00 0.00 N ATOM 1011 CA VAL A 68 17.119 -5.350 -5.438 1.00 0.00 C ATOM 1012 C VAL A 68 17.686 -5.779 -4.096 1.00 0.00 C ATOM 1013 O VAL A 68 18.471 -5.060 -3.478 1.00 0.00 O ATOM 1014 CB VAL A 68 17.451 -3.860 -5.674 1.00 0.00 C ATOM 1015 CG1 VAL A 68 16.666 -3.301 -6.854 1.00 0.00 C ATOM 1016 CG2 VAL A 68 17.171 -3.039 -4.424 1.00 0.00 C ATOM 0 H VAL A 68 15.199 -5.346 -4.619 1.00 0.00 H new ATOM 0 HA VAL A 68 17.571 -5.939 -6.236 1.00 0.00 H new ATOM 0 HB VAL A 68 18.514 -3.792 -5.906 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.921 -2.251 -6.996 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.917 -3.860 -7.755 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.598 -3.392 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.412 -1.993 -4.614 1.00 0.00 H new ATOM 0 HG22 VAL A 68 16.117 -3.126 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 68 17.783 -3.409 -3.601 1.00 0.00 H new ATOM 1026 N THR A 69 17.263 -6.953 -3.649 1.00 0.00 N ATOM 1027 CA THR A 69 17.697 -7.493 -2.366 1.00 0.00 C ATOM 1028 C THR A 69 18.914 -6.758 -1.833 1.00 0.00 C ATOM 1029 O THR A 69 19.982 -6.773 -2.445 1.00 0.00 O ATOM 1030 CB THR A 69 18.016 -8.977 -2.458 1.00 0.00 C ATOM 1031 OG1 THR A 69 16.857 -9.727 -2.770 1.00 0.00 O ATOM 1032 CG2 THR A 69 18.587 -9.512 -1.163 1.00 0.00 C ATOM 0 H THR A 69 16.615 -7.554 -4.159 1.00 0.00 H new ATOM 0 HA THR A 69 16.864 -7.351 -1.678 1.00 0.00 H new ATOM 0 HB THR A 69 18.757 -9.082 -3.250 1.00 0.00 H new ATOM 0 HG1 THR A 69 17.088 -10.678 -2.825 1.00 0.00 H new ATOM 0 HG21 THR A 69 18.801 -10.575 -1.271 1.00 0.00 H new ATOM 0 HG22 THR A 69 19.507 -8.979 -0.924 1.00 0.00 H new ATOM 0 HG23 THR A 69 17.865 -9.367 -0.360 1.00 0.00 H new ATOM 1040 N VAL A 70 18.744 -6.121 -0.687 1.00 0.00 N ATOM 1041 CA VAL A 70 19.827 -5.381 -0.063 1.00 0.00 C ATOM 1042 C VAL A 70 20.223 -5.996 1.264 1.00 0.00 C ATOM 1043 O VAL A 70 19.797 -7.097 1.614 1.00 0.00 O ATOM 1044 CB VAL A 70 19.453 -3.907 0.185 1.00 0.00 C ATOM 1045 CG1 VAL A 70 20.555 -2.980 -0.306 1.00 0.00 C ATOM 1046 CG2 VAL A 70 18.124 -3.567 -0.475 1.00 0.00 C ATOM 0 H VAL A 70 17.865 -6.102 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 70 20.663 -5.429 -0.761 1.00 0.00 H new ATOM 0 HB VAL A 70 19.343 -3.762 1.260 1.00 0.00 H new ATOM 0 HG11 VAL A 70 20.269 -1.945 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.481 -3.202 0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.706 -3.129 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.881 -2.521 -0.286 1.00 0.00 H new ATOM 0 HG22 VAL A 70 18.198 -3.734 -1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.340 -4.202 -0.062 1.00 0.00 H new ATOM 1056 N MET A 71 21.042 -5.262 1.994 1.00 0.00 N ATOM 1057 CA MET A 71 21.518 -5.701 3.295 1.00 0.00 C ATOM 1058 C MET A 71 21.652 -7.217 3.339 1.00 0.00 C ATOM 1059 O MET A 71 22.076 -7.840 2.366 1.00 0.00 O ATOM 1060 CB MET A 71 20.569 -5.226 4.394 1.00 0.00 C ATOM 1061 CG MET A 71 19.629 -4.129 3.940 1.00 0.00 C ATOM 1062 SD MET A 71 18.884 -3.221 5.310 1.00 0.00 S ATOM 1063 CE MET A 71 19.806 -3.863 6.705 1.00 0.00 C ATOM 0 H MET A 71 21.395 -4.350 1.705 1.00 0.00 H new ATOM 0 HA MET A 71 22.502 -5.263 3.463 1.00 0.00 H new ATOM 0 HB2 MET A 71 19.983 -6.073 4.750 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.155 -4.866 5.240 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.175 -3.432 3.304 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.839 -4.566 3.329 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.418 -3.431 7.627 1.00 0.00 H new ATOM 0 HE2 MET A 71 19.704 -4.948 6.741 1.00 0.00 H new ATOM 0 HE3 MET A 71 20.859 -3.601 6.597 1.00 0.00 H new ATOM 1073 N GLY A 72 21.280 -7.807 4.470 1.00 0.00 N ATOM 1074 CA GLY A 72 21.357 -9.243 4.611 1.00 0.00 C ATOM 1075 C GLY A 72 20.374 -9.966 3.710 1.00 0.00 C ATOM 1076 O GLY A 72 20.316 -11.195 3.702 1.00 0.00 O ATOM 0 H GLY A 72 20.927 -7.313 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 72 22.369 -9.574 4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 72 21.162 -9.514 5.649 1.00 0.00 H new ATOM 1080 N GLY A 73 19.597 -9.199 2.950 1.00 0.00 N ATOM 1081 CA GLY A 73 18.620 -9.783 2.053 1.00 0.00 C ATOM 1082 C GLY A 73 17.329 -8.990 2.020 1.00 0.00 C ATOM 1083 O GLY A 73 16.240 -9.564 1.980 1.00 0.00 O ATOM 0 H GLY A 73 19.628 -8.180 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 73 19.038 -9.836 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 73 18.409 -10.806 2.365 1.00 0.00 H new ATOM 1087 N PHE A 74 17.451 -7.666 2.043 1.00 0.00 N ATOM 1088 CA PHE A 74 16.287 -6.789 2.022 1.00 0.00 C ATOM 1089 C PHE A 74 15.672 -6.724 0.631 1.00 0.00 C ATOM 1090 O PHE A 74 16.302 -6.255 -0.315 1.00 0.00 O ATOM 1091 CB PHE A 74 16.669 -5.387 2.487 1.00 0.00 C ATOM 1092 CG PHE A 74 16.754 -5.258 3.980 1.00 0.00 C ATOM 1093 CD1 PHE A 74 17.539 -6.128 4.720 1.00 0.00 C ATOM 1094 CD2 PHE A 74 16.045 -4.270 4.643 1.00 0.00 C ATOM 1095 CE1 PHE A 74 17.616 -6.013 6.095 1.00 0.00 C ATOM 1096 CE2 PHE A 74 16.117 -4.151 6.017 1.00 0.00 C ATOM 1097 CZ PHE A 74 16.903 -5.024 6.745 1.00 0.00 C ATOM 0 H PHE A 74 18.346 -7.177 2.076 1.00 0.00 H new ATOM 0 HA PHE A 74 15.546 -7.203 2.705 1.00 0.00 H new ATOM 0 HB2 PHE A 74 17.631 -5.117 2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 74 15.936 -4.674 2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.096 -6.904 4.217 1.00 0.00 H new ATOM 0 HD2 PHE A 74 15.429 -3.585 4.079 1.00 0.00 H new ATOM 0 HE1 PHE A 74 18.233 -6.695 6.661 1.00 0.00 H new ATOM 0 HE2 PHE A 74 15.559 -3.376 6.522 1.00 0.00 H new ATOM 0 HZ PHE A 74 16.960 -4.933 7.820 1.00 0.00 H new ATOM 1107 N LYS A 75 14.439 -7.200 0.516 1.00 0.00 N ATOM 1108 CA LYS A 75 13.738 -7.207 -0.761 1.00 0.00 C ATOM 1109 C LYS A 75 12.735 -6.060 -0.867 1.00 0.00 C ATOM 1110 O LYS A 75 11.712 -6.044 -0.182 1.00 0.00 O ATOM 1111 CB LYS A 75 13.018 -8.542 -0.963 1.00 0.00 C ATOM 1112 CG LYS A 75 13.596 -9.683 -0.140 1.00 0.00 C ATOM 1113 CD LYS A 75 14.778 -10.333 -0.841 1.00 0.00 C ATOM 1114 CE LYS A 75 14.335 -11.484 -1.731 1.00 0.00 C ATOM 1115 NZ LYS A 75 15.121 -12.721 -1.471 1.00 0.00 N ATOM 0 H LYS A 75 13.903 -7.587 1.293 1.00 0.00 H new ATOM 0 HA LYS A 75 14.486 -7.072 -1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.966 -8.419 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 75 13.060 -8.810 -2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.911 -9.308 0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.823 -10.430 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.301 -9.588 -1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 75 15.487 -10.698 -0.098 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.277 -11.685 -1.565 1.00 0.00 H new ATOM 0 HE3 LYS A 75 14.445 -11.197 -2.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 14.789 -13.482 -2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 16.128 -12.537 -1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 14.996 -13.010 -0.480 1.00 0.00 H new ATOM 1129 N VAL A 76 13.033 -5.114 -1.750 1.00 0.00 N ATOM 1130 CA VAL A 76 12.165 -3.962 -1.989 1.00 0.00 C ATOM 1131 C VAL A 76 11.398 -4.164 -3.245 1.00 0.00 C ATOM 1132 O VAL A 76 10.776 -3.240 -3.768 1.00 0.00 O ATOM 1133 CB VAL A 76 12.991 -2.679 -2.178 1.00 0.00 C ATOM 1134 CG1 VAL A 76 13.650 -2.283 -0.870 1.00 0.00 C ATOM 1135 CG2 VAL A 76 14.028 -2.972 -3.255 1.00 0.00 C ATOM 0 H VAL A 76 13.879 -5.121 -2.320 1.00 0.00 H new ATOM 0 HA VAL A 76 11.506 -3.866 -1.126 1.00 0.00 H new ATOM 0 HB VAL A 76 12.360 -1.843 -2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.232 -1.373 -1.017 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.884 -2.106 -0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.308 -3.085 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 76 14.639 -2.085 -3.422 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.665 -3.796 -2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.523 -3.245 -4.182 1.00 0.00 H new ATOM 1145 N GLU A 77 11.495 -5.367 -3.748 1.00 0.00 N ATOM 1146 CA GLU A 77 10.858 -5.693 -5.008 1.00 0.00 C ATOM 1147 C GLU A 77 10.852 -4.412 -5.807 1.00 0.00 C ATOM 1148 O GLU A 77 9.865 -4.047 -6.439 1.00 0.00 O ATOM 1149 CB GLU A 77 9.435 -6.204 -4.775 1.00 0.00 C ATOM 1150 CG GLU A 77 9.043 -6.255 -3.311 1.00 0.00 C ATOM 1151 CD GLU A 77 9.597 -7.475 -2.603 1.00 0.00 C ATOM 1152 OE1 GLU A 77 9.305 -8.604 -3.050 1.00 0.00 O ATOM 1153 OE2 GLU A 77 10.324 -7.303 -1.602 1.00 0.00 O ATOM 0 H GLU A 77 12.004 -6.136 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 77 11.388 -6.486 -5.536 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.735 -5.561 -5.308 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.341 -7.202 -5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.401 -5.355 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.956 -6.254 -3.229 1.00 0.00 H new ATOM 1160 N ASN A 78 11.974 -3.699 -5.674 1.00 0.00 N ATOM 1161 CA ASN A 78 12.148 -2.388 -6.262 1.00 0.00 C ATOM 1162 C ASN A 78 10.891 -2.009 -7.002 1.00 0.00 C ATOM 1163 O ASN A 78 10.835 -1.987 -8.231 1.00 0.00 O ATOM 1164 CB ASN A 78 13.372 -2.285 -7.152 1.00 0.00 C ATOM 1165 CG ASN A 78 13.661 -0.831 -7.420 1.00 0.00 C ATOM 1166 OD1 ASN A 78 13.828 -0.043 -6.490 1.00 0.00 O ATOM 1167 ND2 ASN A 78 13.718 -0.463 -8.681 1.00 0.00 N ATOM 0 H ASN A 78 12.786 -4.026 -5.150 1.00 0.00 H new ATOM 0 HA ASN A 78 12.326 -1.681 -5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 78 14.229 -2.757 -6.671 1.00 0.00 H new ATOM 0 HB3 ASN A 78 13.202 -2.814 -8.090 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.907 0.510 -8.920 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.573 -1.151 -9.420 1.00 0.00 H new ATOM 1172 N HIS A 79 9.868 -1.773 -6.207 1.00 0.00 N ATOM 1173 CA HIS A 79 8.551 -1.457 -6.703 1.00 0.00 C ATOM 1174 C HIS A 79 8.558 -0.453 -7.825 1.00 0.00 C ATOM 1175 O HIS A 79 8.871 0.718 -7.651 1.00 0.00 O ATOM 1176 CB HIS A 79 7.663 -0.996 -5.559 1.00 0.00 C ATOM 1177 CG HIS A 79 7.554 -2.056 -4.529 1.00 0.00 C ATOM 1178 ND1 HIS A 79 6.863 -1.948 -3.352 1.00 0.00 N ATOM 1179 CD2 HIS A 79 8.094 -3.288 -4.541 1.00 0.00 C ATOM 1180 CE1 HIS A 79 7.001 -3.099 -2.690 1.00 0.00 C ATOM 1181 NE2 HIS A 79 7.743 -3.954 -3.370 1.00 0.00 N ATOM 0 H HIS A 79 9.931 -1.796 -5.189 1.00 0.00 H new ATOM 0 HA HIS A 79 8.144 -2.373 -7.132 1.00 0.00 H new ATOM 0 HB2 HIS A 79 8.073 -0.089 -5.115 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.672 -0.745 -5.938 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.703 -3.696 -5.334 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.563 -3.304 -1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.004 -4.901 -3.096 1.00 0.00 H new ATOM 1189 N THR A 80 8.169 -0.938 -8.977 1.00 0.00 N ATOM 1190 CA THR A 80 8.073 -0.105 -10.159 1.00 0.00 C ATOM 1191 C THR A 80 6.639 0.369 -10.299 1.00 0.00 C ATOM 1192 O THR A 80 6.351 1.378 -10.945 1.00 0.00 O ATOM 1193 CB THR A 80 8.510 -0.880 -11.392 1.00 0.00 C ATOM 1194 OG1 THR A 80 7.419 -1.583 -11.958 1.00 0.00 O ATOM 1195 CG2 THR A 80 9.597 -1.878 -11.087 1.00 0.00 C ATOM 0 H THR A 80 7.911 -1.913 -9.126 1.00 0.00 H new ATOM 0 HA THR A 80 8.733 0.757 -10.061 1.00 0.00 H new ATOM 0 HB THR A 80 8.894 -0.139 -12.093 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.906 -2.018 -11.246 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.874 -2.405 -12.000 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.469 -1.357 -10.691 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.236 -2.595 -10.349 1.00 0.00 H new ATOM 1203 N ALA A 81 5.748 -0.377 -9.657 1.00 0.00 N ATOM 1204 CA ALA A 81 4.327 -0.066 -9.658 1.00 0.00 C ATOM 1205 C ALA A 81 3.701 -0.484 -8.337 1.00 0.00 C ATOM 1206 O ALA A 81 4.403 -0.858 -7.399 1.00 0.00 O ATOM 1207 CB ALA A 81 3.630 -0.759 -10.820 1.00 0.00 C ATOM 0 H ALA A 81 5.991 -1.212 -9.123 1.00 0.00 H new ATOM 0 HA ALA A 81 4.205 1.010 -9.779 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.568 -0.515 -10.805 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.067 -0.421 -11.760 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.756 -1.838 -10.729 1.00 0.00 H new ATOM 1213 N CYS A 82 2.381 -0.421 -8.275 1.00 0.00 N ATOM 1214 CA CYS A 82 1.645 -0.803 -7.073 1.00 0.00 C ATOM 1215 C CYS A 82 0.144 -0.726 -7.322 1.00 0.00 C ATOM 1216 O CYS A 82 -0.335 0.192 -7.988 1.00 0.00 O ATOM 1217 CB CYS A 82 2.015 0.095 -5.894 1.00 0.00 C ATOM 1218 SG CYS A 82 2.239 -0.809 -4.326 1.00 0.00 S ATOM 0 H CYS A 82 1.791 -0.108 -9.046 1.00 0.00 H new ATOM 0 HA CYS A 82 1.918 -1.830 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.936 0.629 -6.130 1.00 0.00 H new ATOM 0 HB3 CYS A 82 1.236 0.846 -5.762 1.00 0.00 H new ATOM 1223 N HIS A 83 -0.598 -1.685 -6.782 1.00 0.00 N ATOM 1224 CA HIS A 83 -2.044 -1.706 -6.952 1.00 0.00 C ATOM 1225 C HIS A 83 -2.745 -2.093 -5.654 1.00 0.00 C ATOM 1226 O HIS A 83 -2.584 -3.210 -5.160 1.00 0.00 O ATOM 1227 CB HIS A 83 -2.440 -2.680 -8.064 1.00 0.00 C ATOM 1228 CG HIS A 83 -2.237 -4.118 -7.702 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -3.277 -5.013 -7.561 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -1.105 -4.818 -7.454 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -2.795 -6.200 -7.242 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -1.480 -6.109 -7.171 1.00 0.00 N ATOM 0 H HIS A 83 -0.224 -2.454 -6.226 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.359 -0.700 -7.229 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.488 -2.522 -8.317 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.859 -2.454 -8.958 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.096 -4.433 -7.475 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.377 -7.093 -7.069 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.845 -6.874 -6.943 1.00 0.00 H new