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 Single : A 13 GLN : amide:sc= -0.074 K(o=-0.074,f=-1.5!) USER MOD Single : A 15 ASN : amide:sc= -16! C(o=-16!,f=-18!) USER MOD Single : A 19 SER OG : rot 30:sc= 0.833 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=0.65) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.039) 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= -0.823 K(o=-0.82,f=-2.5!) USER MOD Single : A 69 THR OG1 : rot -59:sc= -0.149 USER MOD Single : A 71 MET CE :methyl 162:sc= -4.39 (180deg=-5.04!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.7! C(o=-7.7!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -16! C(o=-16!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 170:sc= -3.07! USER MOD Single : A 83 HIS : no HD1:sc= -10.7! C(o=-11!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 4.042 1.113 -5.004 1.00 0.00 N ATOM 148 CA LEU A 12 5.487 1.072 -4.890 1.00 0.00 C ATOM 149 C LEU A 12 6.089 2.443 -5.093 1.00 0.00 C ATOM 150 O LEU A 12 5.715 3.172 -6.012 1.00 0.00 O ATOM 151 CB LEU A 12 6.070 0.112 -5.909 1.00 0.00 C ATOM 152 CG LEU A 12 5.889 -1.360 -5.575 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.423 -1.662 -5.321 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.434 -2.208 -6.707 1.00 0.00 C ATOM 0 HA LEU A 12 5.730 0.728 -3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.611 0.309 -6.878 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.135 0.318 -6.013 1.00 0.00 H new ATOM 0 HG LEU A 12 6.442 -1.599 -4.667 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.305 -2.719 -5.083 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.067 -1.060 -4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.843 -1.424 -6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.304 -3.263 -6.466 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.896 -1.976 -7.627 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.494 -1.995 -6.843 1.00 0.00 H new ATOM 166 N GLN A 13 7.033 2.786 -4.236 1.00 0.00 N ATOM 167 CA GLN A 13 7.696 4.067 -4.332 1.00 0.00 C ATOM 168 C GLN A 13 9.098 3.902 -4.854 1.00 0.00 C ATOM 169 O GLN A 13 10.066 4.375 -4.262 1.00 0.00 O ATOM 170 CB GLN A 13 7.718 4.758 -2.996 1.00 0.00 C ATOM 171 CG GLN A 13 6.382 5.371 -2.629 1.00 0.00 C ATOM 172 CD GLN A 13 6.509 6.542 -1.676 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.603 6.870 -1.216 1.00 0.00 O ATOM 174 NE2 GLN A 13 5.383 7.179 -1.374 1.00 0.00 N ATOM 0 H GLN A 13 7.355 2.196 -3.469 1.00 0.00 H new ATOM 0 HA GLN A 13 7.134 4.685 -5.032 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.007 4.042 -2.227 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.479 5.538 -3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.879 5.702 -3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.751 4.607 -2.175 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.499 6.872 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.403 7.975 -0.737 1.00 0.00 H new ATOM 183 N GLU A 14 9.168 3.207 -5.965 1.00 0.00 N ATOM 184 CA GLU A 14 10.426 2.912 -6.643 1.00 0.00 C ATOM 185 C GLU A 14 11.599 3.543 -5.919 1.00 0.00 C ATOM 186 O GLU A 14 11.645 4.754 -5.704 1.00 0.00 O ATOM 187 CB GLU A 14 10.400 3.387 -8.090 1.00 0.00 C ATOM 188 CG GLU A 14 10.922 2.357 -9.081 1.00 0.00 C ATOM 189 CD GLU A 14 9.917 2.024 -10.167 1.00 0.00 C ATOM 190 OE1 GLU A 14 9.103 2.905 -10.516 1.00 0.00 O ATOM 191 OE2 GLU A 14 9.943 0.880 -10.669 1.00 0.00 O ATOM 0 H GLU A 14 8.349 2.822 -6.435 1.00 0.00 H new ATOM 0 HA GLU A 14 10.549 1.829 -6.634 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.377 3.651 -8.358 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.996 4.295 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.836 2.733 -9.541 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.186 1.445 -8.545 1.00 0.00 H new ATOM 198 N ASN A 15 12.531 2.701 -5.534 1.00 0.00 N ATOM 199 CA ASN A 15 13.708 3.130 -4.806 1.00 0.00 C ATOM 200 C ASN A 15 14.586 4.068 -5.617 1.00 0.00 C ATOM 201 O ASN A 15 15.312 3.639 -6.514 1.00 0.00 O ATOM 202 CB ASN A 15 14.527 1.928 -4.359 1.00 0.00 C ATOM 203 CG ASN A 15 14.867 1.987 -2.887 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.765 2.719 -2.470 1.00 0.00 O ATOM 205 ND2 ASN A 15 14.149 1.212 -2.092 1.00 0.00 N ATOM 0 H ASN A 15 12.496 1.698 -5.716 1.00 0.00 H new ATOM 0 HA ASN A 15 13.352 3.680 -3.935 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.971 1.014 -4.566 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.447 1.880 -4.941 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.330 1.204 -1.088 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.415 0.622 -2.483 1.00 0.00 H new ATOM 212 N PRO A 16 14.572 5.364 -5.272 1.00 0.00 N ATOM 213 CA PRO A 16 15.411 6.356 -5.931 1.00 0.00 C ATOM 214 C PRO A 16 16.825 6.272 -5.384 1.00 0.00 C ATOM 215 O PRO A 16 17.662 7.146 -5.608 1.00 0.00 O ATOM 216 CB PRO A 16 14.753 7.675 -5.540 1.00 0.00 C ATOM 217 CG PRO A 16 14.170 7.410 -4.192 1.00 0.00 C ATOM 218 CD PRO A 16 13.780 5.951 -4.175 1.00 0.00 C ATOM 0 HA PRO A 16 15.488 6.226 -7.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.479 8.487 -5.507 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.984 7.964 -6.256 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.894 7.628 -3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.303 8.046 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.015 5.485 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.710 5.821 -4.339 1.00 0.00 H new ATOM 226 N PHE A 17 17.054 5.193 -4.645 1.00 0.00 N ATOM 227 CA PHE A 17 18.328 4.915 -4.011 1.00 0.00 C ATOM 228 C PHE A 17 19.092 3.851 -4.785 1.00 0.00 C ATOM 229 O PHE A 17 20.185 4.092 -5.298 1.00 0.00 O ATOM 230 CB PHE A 17 18.069 4.416 -2.589 1.00 0.00 C ATOM 231 CG PHE A 17 19.194 4.684 -1.640 1.00 0.00 C ATOM 232 CD1 PHE A 17 20.402 4.024 -1.777 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.043 5.599 -0.614 1.00 0.00 C ATOM 234 CE1 PHE A 17 21.444 4.273 -0.903 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.078 5.852 0.265 1.00 0.00 C ATOM 236 CZ PHE A 17 21.281 5.188 0.120 1.00 0.00 C ATOM 0 H PHE A 17 16.347 4.479 -4.470 1.00 0.00 H new ATOM 0 HA PHE A 17 18.925 5.827 -3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.164 4.889 -2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.880 3.343 -2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 17 20.532 3.307 -2.574 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.105 6.122 -0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 17 22.384 3.753 -1.019 1.00 0.00 H new ATOM 0 HE2 PHE A 17 19.947 6.567 1.064 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.093 5.384 0.805 1.00 0.00 H new ATOM 246 N PHE A 18 18.497 2.668 -4.850 1.00 0.00 N ATOM 247 CA PHE A 18 19.092 1.535 -5.543 1.00 0.00 C ATOM 248 C PHE A 18 18.866 1.631 -7.044 1.00 0.00 C ATOM 249 O PHE A 18 19.283 0.757 -7.804 1.00 0.00 O ATOM 250 CB PHE A 18 18.487 0.244 -5.007 1.00 0.00 C ATOM 251 CG PHE A 18 18.223 0.287 -3.530 1.00 0.00 C ATOM 252 CD1 PHE A 18 19.263 0.486 -2.644 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.941 0.128 -3.029 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.038 0.526 -1.282 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.709 0.167 -1.666 1.00 0.00 C ATOM 256 CZ PHE A 18 17.758 0.366 -0.792 1.00 0.00 C ATOM 0 H PHE A 18 17.592 2.467 -4.425 1.00 0.00 H new ATOM 0 HA PHE A 18 20.167 1.542 -5.364 1.00 0.00 H new ATOM 0 HB2 PHE A 18 17.553 0.042 -5.531 1.00 0.00 H new ATOM 0 HB3 PHE A 18 19.161 -0.584 -5.226 1.00 0.00 H new ATOM 0 HD1 PHE A 18 20.267 0.612 -3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.116 -0.028 -3.708 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.862 0.682 -0.602 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.706 0.042 -1.286 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.578 0.396 0.272 1.00 0.00 H new ATOM 266 N SER A 19 18.196 2.694 -7.464 1.00 0.00 N ATOM 267 CA SER A 19 17.907 2.900 -8.871 1.00 0.00 C ATOM 268 C SER A 19 19.170 2.776 -9.712 1.00 0.00 C ATOM 269 O SER A 19 20.049 3.638 -9.674 1.00 0.00 O ATOM 270 CB SER A 19 17.262 4.267 -9.092 1.00 0.00 C ATOM 271 OG SER A 19 18.144 5.314 -8.728 1.00 0.00 O ATOM 0 H SER A 19 17.843 3.426 -6.848 1.00 0.00 H new ATOM 0 HA SER A 19 17.207 2.126 -9.185 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.979 4.374 -10.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.346 4.339 -8.506 1.00 0.00 H new ATOM 0 HG SER A 19 19.070 5.025 -8.866 1.00 0.00 H new ATOM 277 N GLN A 20 19.246 1.693 -10.467 1.00 0.00 N ATOM 278 CA GLN A 20 20.390 1.423 -11.329 1.00 0.00 C ATOM 279 C GLN A 20 19.998 1.558 -12.798 1.00 0.00 C ATOM 280 O GLN A 20 18.836 1.811 -13.113 1.00 0.00 O ATOM 281 CB GLN A 20 20.922 0.015 -11.052 1.00 0.00 C ATOM 282 CG GLN A 20 21.872 -0.054 -9.868 1.00 0.00 C ATOM 283 CD GLN A 20 23.328 -0.058 -10.289 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.993 0.977 -10.275 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.831 -1.227 -10.667 1.00 0.00 N ATOM 0 H GLN A 20 18.520 0.977 -10.502 1.00 0.00 H new ATOM 0 HA GLN A 20 21.172 2.151 -11.115 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.080 -0.653 -10.871 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.435 -0.352 -11.941 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.690 0.796 -9.211 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.662 -0.954 -9.290 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.243 -2.060 -10.663 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.805 -1.292 -10.961 1.00 0.00 H new ATOM 294 N PRO A 21 20.964 1.395 -13.720 1.00 0.00 N ATOM 295 CA PRO A 21 20.705 1.501 -15.161 1.00 0.00 C ATOM 296 C PRO A 21 19.603 0.551 -15.621 1.00 0.00 C ATOM 297 O PRO A 21 19.861 -0.413 -16.341 1.00 0.00 O ATOM 298 CB PRO A 21 22.046 1.115 -15.795 1.00 0.00 C ATOM 299 CG PRO A 21 23.058 1.398 -14.740 1.00 0.00 C ATOM 300 CD PRO A 21 22.379 1.098 -13.434 1.00 0.00 C ATOM 0 HA PRO A 21 20.359 2.496 -15.441 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.059 0.064 -16.085 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.240 1.697 -16.696 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.945 0.778 -14.872 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.386 2.437 -14.781 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.521 0.060 -13.135 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.766 1.719 -12.626 1.00 0.00 H new ATOM 308 N GLY A 22 18.375 0.829 -15.195 1.00 0.00 N ATOM 309 CA GLY A 22 17.251 -0.009 -15.566 1.00 0.00 C ATOM 310 C GLY A 22 16.633 -0.707 -14.374 1.00 0.00 C ATOM 311 O GLY A 22 15.977 -1.739 -14.522 1.00 0.00 O ATOM 0 H GLY A 22 18.139 1.622 -14.598 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.494 0.601 -16.059 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.581 -0.755 -16.289 1.00 0.00 H new ATOM 315 N ALA A 23 16.842 -0.147 -13.188 1.00 0.00 N ATOM 316 CA ALA A 23 16.301 -0.732 -11.970 1.00 0.00 C ATOM 317 C ALA A 23 16.275 0.268 -10.840 1.00 0.00 C ATOM 318 O ALA A 23 17.242 0.456 -10.106 1.00 0.00 O ATOM 319 CB ALA A 23 17.084 -1.972 -11.596 1.00 0.00 C ATOM 0 H ALA A 23 17.380 0.708 -13.045 1.00 0.00 H new ATOM 0 HA ALA A 23 15.268 -1.023 -12.159 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.671 -2.402 -10.683 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.017 -2.702 -12.403 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.128 -1.707 -11.432 1.00 0.00 H new ATOM 325 N PRO A 24 15.129 0.922 -10.727 1.00 0.00 N ATOM 326 CA PRO A 24 14.852 1.950 -9.736 1.00 0.00 C ATOM 327 C PRO A 24 14.198 1.410 -8.471 1.00 0.00 C ATOM 328 O PRO A 24 13.421 2.105 -7.820 1.00 0.00 O ATOM 329 CB PRO A 24 13.892 2.827 -10.518 1.00 0.00 C ATOM 330 CG PRO A 24 13.077 1.854 -11.309 1.00 0.00 C ATOM 331 CD PRO A 24 13.980 0.704 -11.617 1.00 0.00 C ATOM 0 HA PRO A 24 15.747 2.446 -9.360 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.267 3.425 -9.855 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.425 3.522 -11.167 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.207 1.524 -10.742 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.705 2.313 -12.225 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.495 -0.252 -11.419 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.279 0.698 -12.665 1.00 0.00 H new ATOM 339 N ILE A 25 14.544 0.177 -8.135 1.00 0.00 N ATOM 340 CA ILE A 25 14.035 -0.507 -6.955 1.00 0.00 C ATOM 341 C ILE A 25 12.751 0.092 -6.411 1.00 0.00 C ATOM 342 O ILE A 25 12.154 0.958 -7.034 1.00 0.00 O ATOM 343 CB ILE A 25 15.117 -0.587 -5.876 1.00 0.00 C ATOM 344 CG1 ILE A 25 16.220 -1.464 -6.411 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.554 -1.207 -4.617 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.650 -2.731 -6.988 1.00 0.00 C ATOM 0 H ILE A 25 15.196 -0.385 -8.682 1.00 0.00 H new ATOM 0 HA ILE A 25 13.773 -1.517 -7.270 1.00 0.00 H new ATOM 0 HB ILE A 25 15.486 0.410 -5.635 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.780 -0.928 -7.177 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.922 -1.704 -5.612 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.333 -1.258 -3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.728 -0.598 -4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.194 -2.212 -4.836 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.459 -3.353 -7.370 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.110 -3.274 -6.212 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.967 -2.485 -7.801 1.00 0.00 H new ATOM 358 N LEU A 26 12.272 -0.439 -5.288 1.00 0.00 N ATOM 359 CA LEU A 26 11.005 -0.002 -4.744 1.00 0.00 C ATOM 360 C LEU A 26 10.870 -0.178 -3.253 1.00 0.00 C ATOM 361 O LEU A 26 11.837 -0.360 -2.517 1.00 0.00 O ATOM 362 CB LEU A 26 9.943 -0.829 -5.416 1.00 0.00 C ATOM 363 CG LEU A 26 10.484 -1.577 -6.606 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.694 -2.835 -6.866 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.504 -0.692 -7.837 1.00 0.00 C ATOM 0 H LEU A 26 12.743 -1.165 -4.747 1.00 0.00 H new ATOM 0 HA LEU A 26 10.916 1.069 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.527 -1.538 -4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.126 -0.182 -5.735 1.00 0.00 H new ATOM 0 HG LEU A 26 11.509 -1.867 -6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.109 -3.353 -7.731 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.748 -3.486 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.653 -2.577 -7.062 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.899 -1.254 -8.683 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.491 -0.360 -8.063 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.137 0.176 -7.651 1.00 0.00 H new ATOM 377 N GLN A 27 9.619 -0.121 -2.849 1.00 0.00 N ATOM 378 CA GLN A 27 9.231 -0.275 -1.452 1.00 0.00 C ATOM 379 C GLN A 27 7.823 0.267 -1.231 1.00 0.00 C ATOM 380 O GLN A 27 7.640 1.415 -0.827 1.00 0.00 O ATOM 381 CB GLN A 27 10.233 0.428 -0.538 1.00 0.00 C ATOM 382 CG GLN A 27 9.682 0.768 0.840 1.00 0.00 C ATOM 383 CD GLN A 27 9.916 2.216 1.224 1.00 0.00 C ATOM 384 OE1 GLN A 27 9.140 3.100 0.861 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.988 2.466 1.965 1.00 0.00 N ATOM 0 H GLN A 27 8.833 0.034 -3.480 1.00 0.00 H new ATOM 0 HA GLN A 27 9.233 -1.337 -1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.110 -0.208 -0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.568 1.346 -1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.612 0.560 0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.147 0.120 1.583 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.605 1.703 2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.195 3.421 2.256 1.00 0.00 H new ATOM 394 N CYS A 28 6.836 -0.576 -1.522 1.00 0.00 N ATOM 395 CA CYS A 28 5.428 -0.211 -1.385 1.00 0.00 C ATOM 396 C CYS A 28 5.238 0.898 -0.355 1.00 0.00 C ATOM 397 O CYS A 28 5.442 0.685 0.839 1.00 0.00 O ATOM 398 CB CYS A 28 4.582 -1.427 -0.989 1.00 0.00 C ATOM 399 SG CYS A 28 3.068 -1.632 -1.987 1.00 0.00 S ATOM 0 H CYS A 28 6.988 -1.527 -1.858 1.00 0.00 H new ATOM 0 HA CYS A 28 5.095 0.154 -2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.191 -2.326 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.304 -1.337 0.061 1.00 0.00 H new ATOM 892 N VAL A 61 1.651 -5.896 1.275 1.00 0.00 N ATOM 893 CA VAL A 61 2.853 -6.706 1.431 1.00 0.00 C ATOM 894 C VAL A 61 3.276 -7.297 0.091 1.00 0.00 C ATOM 895 O VAL A 61 3.201 -8.508 -0.114 1.00 0.00 O ATOM 896 CB VAL A 61 2.634 -7.850 2.441 1.00 0.00 C ATOM 897 CG1 VAL A 61 1.580 -8.819 1.929 1.00 0.00 C ATOM 898 CG2 VAL A 61 3.942 -8.572 2.724 1.00 0.00 C ATOM 0 HA VAL A 61 3.639 -6.051 1.808 1.00 0.00 H new ATOM 0 HB VAL A 61 2.275 -7.420 3.376 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.439 -9.620 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.638 -8.289 1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.906 -9.243 0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.767 -9.376 3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.335 -8.990 1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.664 -7.868 3.139 1.00 0.00 H new ATOM 908 N ALA A 62 3.707 -6.423 -0.816 1.00 0.00 N ATOM 909 CA ALA A 62 4.136 -6.827 -2.153 1.00 0.00 C ATOM 910 C ALA A 62 3.681 -8.241 -2.500 1.00 0.00 C ATOM 911 O ALA A 62 4.250 -9.222 -2.022 1.00 0.00 O ATOM 912 CB ALA A 62 5.646 -6.715 -2.292 1.00 0.00 C ATOM 0 H ALA A 62 3.769 -5.419 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 62 3.661 -6.145 -2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.943 -7.021 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.951 -5.683 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.128 -7.361 -1.558 1.00 0.00 H new ATOM 918 N LYS A 63 2.669 -8.339 -3.356 1.00 0.00 N ATOM 919 CA LYS A 63 2.158 -9.629 -3.789 1.00 0.00 C ATOM 920 C LYS A 63 3.288 -10.437 -4.395 1.00 0.00 C ATOM 921 O LYS A 63 3.341 -11.661 -4.278 1.00 0.00 O ATOM 922 CB LYS A 63 1.057 -9.441 -4.827 1.00 0.00 C ATOM 923 CG LYS A 63 0.210 -10.683 -5.040 1.00 0.00 C ATOM 924 CD LYS A 63 -0.829 -10.473 -6.130 1.00 0.00 C ATOM 925 CE LYS A 63 -2.000 -11.428 -5.969 1.00 0.00 C ATOM 926 NZ LYS A 63 -2.909 -11.008 -4.868 1.00 0.00 N ATOM 0 H LYS A 63 2.188 -7.537 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 63 1.745 -10.155 -2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.412 -8.619 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.508 -9.151 -5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.854 -11.521 -5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.289 -10.948 -4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.189 -9.445 -6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.369 -10.620 -7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.559 -11.478 -6.903 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.625 -12.432 -5.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.777 -11.580 -4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.434 -11.147 -3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.152 -10.003 -4.983 1.00 0.00 H new ATOM 940 N SER A 64 4.198 -9.721 -5.037 1.00 0.00 N ATOM 941 CA SER A 64 5.354 -10.326 -5.668 1.00 0.00 C ATOM 942 C SER A 64 6.530 -9.366 -5.601 1.00 0.00 C ATOM 943 O SER A 64 6.468 -8.256 -6.126 1.00 0.00 O ATOM 944 CB SER A 64 5.049 -10.692 -7.122 1.00 0.00 C ATOM 945 OG SER A 64 4.078 -11.722 -7.197 1.00 0.00 O ATOM 0 H SER A 64 4.154 -8.707 -5.134 1.00 0.00 H new ATOM 0 HA SER A 64 5.606 -11.243 -5.135 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.691 -9.811 -7.654 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.964 -11.014 -7.619 1.00 0.00 H new ATOM 0 HG SER A 64 3.900 -11.936 -8.137 1.00 0.00 H new ATOM 951 N TYR A 65 7.590 -9.790 -4.934 1.00 0.00 N ATOM 952 CA TYR A 65 8.771 -8.956 -4.777 1.00 0.00 C ATOM 953 C TYR A 65 9.881 -9.384 -5.711 1.00 0.00 C ATOM 954 O TYR A 65 9.931 -10.530 -6.157 1.00 0.00 O ATOM 955 CB TYR A 65 9.279 -9.020 -3.338 1.00 0.00 C ATOM 956 CG TYR A 65 9.107 -10.370 -2.676 1.00 0.00 C ATOM 957 CD1 TYR A 65 7.852 -10.831 -2.300 1.00 0.00 C ATOM 958 CD2 TYR A 65 10.207 -11.180 -2.420 1.00 0.00 C ATOM 959 CE1 TYR A 65 7.697 -12.060 -1.687 1.00 0.00 C ATOM 960 CE2 TYR A 65 10.061 -12.410 -1.807 1.00 0.00 C ATOM 961 CZ TYR A 65 8.804 -12.846 -1.444 1.00 0.00 C ATOM 962 OH TYR A 65 8.654 -14.069 -0.832 1.00 0.00 O ATOM 0 H TYR A 65 7.658 -10.707 -4.492 1.00 0.00 H new ATOM 0 HA TYR A 65 8.482 -7.934 -5.023 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.336 -8.755 -3.326 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.755 -8.269 -2.746 1.00 0.00 H new ATOM 0 HD1 TYR A 65 6.983 -10.219 -2.490 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.193 -10.843 -2.705 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.714 -12.403 -1.400 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.926 -13.026 -1.613 1.00 0.00 H new ATOM 0 HH TYR A 65 9.531 -14.496 -0.735 1.00 0.00 H new ATOM 972 N ASN A 66 10.802 -8.467 -5.959 1.00 0.00 N ATOM 973 CA ASN A 66 11.949 -8.768 -6.795 1.00 0.00 C ATOM 974 C ASN A 66 13.182 -8.426 -6.007 1.00 0.00 C ATOM 975 O ASN A 66 14.236 -8.082 -6.539 1.00 0.00 O ATOM 976 CB ASN A 66 11.907 -8.001 -8.109 1.00 0.00 C ATOM 977 CG ASN A 66 11.766 -8.911 -9.312 1.00 0.00 C ATOM 978 OD1 ASN A 66 10.845 -9.725 -9.387 1.00 0.00 O ATOM 979 ND2 ASN A 66 12.682 -8.774 -10.264 1.00 0.00 N ATOM 0 H ASN A 66 10.777 -7.514 -5.595 1.00 0.00 H new ATOM 0 HA ASN A 66 11.946 -9.825 -7.062 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.073 -7.300 -8.089 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.818 -7.411 -8.210 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.640 -9.357 -11.100 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.428 -8.086 -10.159 1.00 0.00 H new ATOM 986 N ARG A 67 12.984 -8.534 -4.713 1.00 0.00 N ATOM 987 CA ARG A 67 13.995 -8.259 -3.712 1.00 0.00 C ATOM 988 C ARG A 67 15.355 -8.000 -4.332 1.00 0.00 C ATOM 989 O ARG A 67 15.878 -8.810 -5.098 1.00 0.00 O ATOM 990 CB ARG A 67 14.073 -9.421 -2.733 1.00 0.00 C ATOM 991 CG ARG A 67 14.107 -8.996 -1.276 1.00 0.00 C ATOM 992 CD ARG A 67 14.894 -9.984 -0.430 1.00 0.00 C ATOM 993 NE ARG A 67 16.250 -10.185 -0.937 1.00 0.00 N ATOM 994 CZ ARG A 67 16.907 -11.340 -0.853 1.00 0.00 C ATOM 995 NH1 ARG A 67 16.336 -12.393 -0.285 1.00 0.00 N ATOM 996 NH2 ARG A 67 18.136 -11.441 -1.339 1.00 0.00 N ATOM 0 H ARG A 67 12.091 -8.824 -4.314 1.00 0.00 H new ATOM 0 HA ARG A 67 13.705 -7.351 -3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.215 -10.075 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 67 14.965 -10.008 -2.951 1.00 0.00 H new ATOM 0 HG2 ARG A 67 14.556 -8.006 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.089 -8.917 -0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 67 14.942 -9.623 0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.370 -10.940 -0.408 1.00 0.00 H new ATOM 0 HE ARG A 67 16.720 -9.396 -1.380 1.00 0.00 H new ATOM 0 HH11 ARG A 67 15.390 -12.320 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 67 16.843 -13.276 -0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 67 18.579 -10.634 -1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 67 18.639 -12.326 -1.274 1.00 0.00 H new ATOM 1010 N VAL A 68 15.922 -6.865 -3.971 1.00 0.00 N ATOM 1011 CA VAL A 68 17.232 -6.466 -4.456 1.00 0.00 C ATOM 1012 C VAL A 68 18.093 -6.023 -3.293 1.00 0.00 C ATOM 1013 O VAL A 68 18.790 -5.011 -3.367 1.00 0.00 O ATOM 1014 CB VAL A 68 17.151 -5.323 -5.493 1.00 0.00 C ATOM 1015 CG1 VAL A 68 16.135 -5.641 -6.582 1.00 0.00 C ATOM 1016 CG2 VAL A 68 16.814 -3.999 -4.817 1.00 0.00 C ATOM 0 H VAL A 68 15.490 -6.194 -3.335 1.00 0.00 H new ATOM 0 HA VAL A 68 17.672 -7.332 -4.949 1.00 0.00 H new ATOM 0 HB VAL A 68 18.131 -5.229 -5.961 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.099 -4.819 -7.297 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.427 -6.557 -7.096 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.151 -5.774 -6.133 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.763 -3.210 -5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 68 15.852 -4.083 -4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 68 17.586 -3.756 -4.087 1.00 0.00 H new ATOM 1026 N THR A 69 18.022 -6.791 -2.212 1.00 0.00 N ATOM 1027 CA THR A 69 18.775 -6.491 -1.004 1.00 0.00 C ATOM 1028 C THR A 69 19.915 -5.539 -1.307 1.00 0.00 C ATOM 1029 O THR A 69 20.804 -5.840 -2.104 1.00 0.00 O ATOM 1030 CB THR A 69 19.317 -7.759 -0.356 1.00 0.00 C ATOM 1031 OG1 THR A 69 18.261 -8.557 0.147 1.00 0.00 O ATOM 1032 CG2 THR A 69 20.261 -7.464 0.787 1.00 0.00 C ATOM 0 H THR A 69 17.446 -7.631 -2.149 1.00 0.00 H new ATOM 0 HA THR A 69 18.090 -6.015 -0.302 1.00 0.00 H new ATOM 0 HB THR A 69 19.861 -8.288 -1.139 1.00 0.00 H new ATOM 0 HG1 THR A 69 17.750 -8.044 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 69 20.619 -8.401 1.214 1.00 0.00 H new ATOM 0 HG22 THR A 69 21.109 -6.886 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 69 19.737 -6.892 1.553 1.00 0.00 H new ATOM 1040 N VAL A 70 19.861 -4.378 -0.687 1.00 0.00 N ATOM 1041 CA VAL A 70 20.864 -3.356 -0.902 1.00 0.00 C ATOM 1042 C VAL A 70 21.439 -2.848 0.413 1.00 0.00 C ATOM 1043 O VAL A 70 21.133 -3.369 1.486 1.00 0.00 O ATOM 1044 CB VAL A 70 20.273 -2.176 -1.696 1.00 0.00 C ATOM 1045 CG1 VAL A 70 20.946 -2.061 -3.055 1.00 0.00 C ATOM 1046 CG2 VAL A 70 18.767 -2.341 -1.853 1.00 0.00 C ATOM 0 H VAL A 70 19.129 -4.118 -0.026 1.00 0.00 H new ATOM 0 HA VAL A 70 21.671 -3.811 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 70 20.460 -1.256 -1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 70 20.517 -1.222 -3.604 1.00 0.00 H new ATOM 0 HG12 VAL A 70 22.015 -1.897 -2.919 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.789 -2.981 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 70 18.365 -1.499 -2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 70 18.556 -3.268 -2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 70 18.300 -2.375 -0.869 1.00 0.00 H new ATOM 1056 N MET A 71 22.280 -1.831 0.312 1.00 0.00 N ATOM 1057 CA MET A 71 22.923 -1.236 1.479 1.00 0.00 C ATOM 1058 C MET A 71 23.510 -2.300 2.385 1.00 0.00 C ATOM 1059 O MET A 71 24.236 -3.189 1.940 1.00 0.00 O ATOM 1060 CB MET A 71 21.935 -0.387 2.275 1.00 0.00 C ATOM 1061 CG MET A 71 21.228 0.647 1.441 1.00 0.00 C ATOM 1062 SD MET A 71 21.546 2.333 1.999 1.00 0.00 S ATOM 1063 CE MET A 71 20.972 2.248 3.694 1.00 0.00 C ATOM 0 H MET A 71 22.537 -1.395 -0.574 1.00 0.00 H new ATOM 0 HA MET A 71 23.728 -0.600 1.112 1.00 0.00 H new ATOM 0 HB2 MET A 71 21.194 -1.041 2.735 1.00 0.00 H new ATOM 0 HB3 MET A 71 22.467 0.112 3.085 1.00 0.00 H new ATOM 0 HG2 MET A 71 21.544 0.547 0.403 1.00 0.00 H new ATOM 0 HG3 MET A 71 20.155 0.457 1.468 1.00 0.00 H new ATOM 0 HE1 MET A 71 21.383 3.084 4.260 1.00 0.00 H new ATOM 0 HE2 MET A 71 19.883 2.298 3.712 1.00 0.00 H new ATOM 0 HE3 MET A 71 21.300 1.310 4.143 1.00 0.00 H new ATOM 1073 N GLY A 72 23.194 -2.189 3.666 1.00 0.00 N ATOM 1074 CA GLY A 72 23.694 -3.125 4.635 1.00 0.00 C ATOM 1075 C GLY A 72 22.878 -4.401 4.703 1.00 0.00 C ATOM 1076 O GLY A 72 22.927 -5.123 5.699 1.00 0.00 O ATOM 0 H GLY A 72 22.594 -1.458 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 72 24.727 -3.374 4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 72 23.702 -2.653 5.617 1.00 0.00 H new ATOM 1080 N GLY A 73 22.126 -4.681 3.644 1.00 0.00 N ATOM 1081 CA GLY A 73 21.310 -5.879 3.613 1.00 0.00 C ATOM 1082 C GLY A 73 19.827 -5.569 3.586 1.00 0.00 C ATOM 1083 O GLY A 73 19.007 -6.394 3.988 1.00 0.00 O ATOM 0 H GLY A 73 22.067 -4.100 2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 73 21.571 -6.470 2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 73 21.534 -6.491 4.487 1.00 0.00 H new ATOM 1087 N PHE A 74 19.481 -4.378 3.107 1.00 0.00 N ATOM 1088 CA PHE A 74 18.085 -3.968 3.027 1.00 0.00 C ATOM 1089 C PHE A 74 17.294 -4.939 2.164 1.00 0.00 C ATOM 1090 O PHE A 74 17.824 -5.952 1.710 1.00 0.00 O ATOM 1091 CB PHE A 74 17.973 -2.549 2.465 1.00 0.00 C ATOM 1092 CG PHE A 74 18.342 -1.484 3.458 1.00 0.00 C ATOM 1093 CD1 PHE A 74 19.439 -1.646 4.289 1.00 0.00 C ATOM 1094 CD2 PHE A 74 17.592 -0.323 3.563 1.00 0.00 C ATOM 1095 CE1 PHE A 74 19.781 -0.672 5.206 1.00 0.00 C ATOM 1096 CE2 PHE A 74 17.930 0.655 4.478 1.00 0.00 C ATOM 1097 CZ PHE A 74 19.026 0.481 5.302 1.00 0.00 C ATOM 0 H PHE A 74 20.146 -3.683 2.770 1.00 0.00 H new ATOM 0 HA PHE A 74 17.668 -3.977 4.034 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.618 -2.460 1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.951 -2.380 2.125 1.00 0.00 H new ATOM 0 HD1 PHE A 74 20.034 -2.545 4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.734 -0.182 2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 74 20.638 -0.811 5.848 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.338 1.555 4.550 1.00 0.00 H new ATOM 0 HZ PHE A 74 19.291 1.244 6.019 1.00 0.00 H new ATOM 1107 N LYS A 75 16.022 -4.634 1.949 1.00 0.00 N ATOM 1108 CA LYS A 75 15.168 -5.497 1.144 1.00 0.00 C ATOM 1109 C LYS A 75 13.925 -4.764 0.652 1.00 0.00 C ATOM 1110 O LYS A 75 12.940 -4.632 1.379 1.00 0.00 O ATOM 1111 CB LYS A 75 14.752 -6.733 1.946 1.00 0.00 C ATOM 1112 CG LYS A 75 15.409 -6.827 3.313 1.00 0.00 C ATOM 1113 CD LYS A 75 15.103 -5.606 4.165 1.00 0.00 C ATOM 1114 CE LYS A 75 14.852 -5.986 5.615 1.00 0.00 C ATOM 1115 NZ LYS A 75 15.932 -5.491 6.513 1.00 0.00 N ATOM 0 H LYS A 75 15.561 -3.802 2.317 1.00 0.00 H new ATOM 0 HA LYS A 75 15.747 -5.804 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 75 13.669 -6.725 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 75 14.999 -7.627 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 75 15.061 -7.725 3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 75 16.488 -6.927 3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.936 -4.905 4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 75 14.228 -5.093 3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.895 -5.576 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 75 14.778 -7.070 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 15.724 -5.770 7.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 16.842 -5.902 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 15.986 -4.454 6.453 1.00 0.00 H new ATOM 1129 N VAL A 76 13.969 -4.317 -0.598 1.00 0.00 N ATOM 1130 CA VAL A 76 12.838 -3.626 -1.211 1.00 0.00 C ATOM 1131 C VAL A 76 11.950 -4.622 -1.880 1.00 0.00 C ATOM 1132 O VAL A 76 11.088 -4.266 -2.684 1.00 0.00 O ATOM 1133 CB VAL A 76 13.307 -2.631 -2.291 1.00 0.00 C ATOM 1134 CG1 VAL A 76 14.052 -1.466 -1.655 1.00 0.00 C ATOM 1135 CG2 VAL A 76 14.207 -3.395 -3.253 1.00 0.00 C ATOM 0 H VAL A 76 14.779 -4.421 -1.210 1.00 0.00 H new ATOM 0 HA VAL A 76 12.313 -3.089 -0.421 1.00 0.00 H new ATOM 0 HB VAL A 76 12.455 -2.212 -2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.376 -0.774 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 76 13.392 -0.948 -0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.923 -1.841 -1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 76 14.560 -2.721 -4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 76 15.061 -3.799 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.645 -4.212 -3.705 1.00 0.00 H new ATOM 1145 N GLU A 77 12.202 -5.874 -1.567 1.00 0.00 N ATOM 1146 CA GLU A 77 11.458 -6.963 -2.179 1.00 0.00 C ATOM 1147 C GLU A 77 11.016 -6.458 -3.533 1.00 0.00 C ATOM 1148 O GLU A 77 9.873 -6.635 -3.946 1.00 0.00 O ATOM 1149 CB GLU A 77 10.252 -7.344 -1.314 1.00 0.00 C ATOM 1150 CG GLU A 77 10.119 -6.509 -0.054 1.00 0.00 C ATOM 1151 CD GLU A 77 10.998 -7.010 1.076 1.00 0.00 C ATOM 1152 OE1 GLU A 77 12.109 -7.505 0.791 1.00 0.00 O ATOM 1153 OE2 GLU A 77 10.574 -6.908 2.247 1.00 0.00 O ATOM 0 H GLU A 77 12.912 -6.167 -0.896 1.00 0.00 H new ATOM 0 HA GLU A 77 12.069 -7.861 -2.275 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.343 -7.239 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 77 10.332 -8.395 -1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 77 10.379 -5.475 -0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 77 9.079 -6.513 0.271 1.00 0.00 H new ATOM 1160 N ASN A 78 11.952 -5.742 -4.161 1.00 0.00 N ATOM 1161 CA ASN A 78 11.723 -5.067 -5.421 1.00 0.00 C ATOM 1162 C ASN A 78 10.323 -5.369 -5.894 1.00 0.00 C ATOM 1163 O ASN A 78 10.099 -6.104 -6.853 1.00 0.00 O ATOM 1164 CB ASN A 78 12.749 -5.401 -6.484 1.00 0.00 C ATOM 1165 CG ASN A 78 12.619 -4.404 -7.605 1.00 0.00 C ATOM 1166 OD1 ASN A 78 12.700 -3.198 -7.381 1.00 0.00 O ATOM 1167 ND2 ASN A 78 12.414 -4.889 -8.808 1.00 0.00 N ATOM 0 H ASN A 78 12.897 -5.619 -3.797 1.00 0.00 H new ATOM 0 HA ASN A 78 11.835 -3.997 -5.246 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.754 -5.369 -6.063 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.592 -6.413 -6.857 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.315 -4.257 -9.603 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.354 -5.898 -8.948 1.00 0.00 H new ATOM 1172 N HIS A 79 9.390 -4.824 -5.144 1.00 0.00 N ATOM 1173 CA HIS A 79 7.976 -5.031 -5.369 1.00 0.00 C ATOM 1174 C HIS A 79 7.576 -5.059 -6.821 1.00 0.00 C ATOM 1175 O HIS A 79 7.735 -4.101 -7.572 1.00 0.00 O ATOM 1176 CB HIS A 79 7.169 -3.994 -4.612 1.00 0.00 C ATOM 1177 CG HIS A 79 7.400 -4.112 -3.158 1.00 0.00 C ATOM 1178 ND1 HIS A 79 6.805 -3.332 -2.206 1.00 0.00 N ATOM 1179 CD2 HIS A 79 8.230 -4.948 -2.508 1.00 0.00 C ATOM 1180 CE1 HIS A 79 7.293 -3.703 -1.015 1.00 0.00 C ATOM 1181 NE2 HIS A 79 8.164 -4.689 -1.143 1.00 0.00 N ATOM 0 H HIS A 79 9.595 -4.217 -4.350 1.00 0.00 H new ATOM 0 HA HIS A 79 7.754 -6.028 -4.988 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.444 -2.995 -4.949 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.108 -4.122 -4.828 1.00 0.00 H new ATOM 0 HD1 HIS A 79 6.114 -2.600 -2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.849 -5.701 -2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 79 7.012 -3.255 -0.073 1.00 0.00 H new ATOM 1189 N THR A 80 7.006 -6.179 -7.177 1.00 0.00 N ATOM 1190 CA THR A 80 6.499 -6.397 -8.517 1.00 0.00 C ATOM 1191 C THR A 80 4.984 -6.391 -8.463 1.00 0.00 C ATOM 1192 O THR A 80 4.301 -6.205 -9.471 1.00 0.00 O ATOM 1193 CB THR A 80 7.023 -7.714 -9.067 1.00 0.00 C ATOM 1194 OG1 THR A 80 6.184 -8.792 -8.692 1.00 0.00 O ATOM 1195 CG2 THR A 80 8.415 -8.015 -8.577 1.00 0.00 C ATOM 0 H THR A 80 6.877 -6.972 -6.548 1.00 0.00 H new ATOM 0 HA THR A 80 6.839 -5.604 -9.184 1.00 0.00 H new ATOM 0 HB THR A 80 7.037 -7.606 -10.152 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.446 -9.597 -9.185 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.750 -8.965 -8.994 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.092 -7.221 -8.893 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.412 -8.078 -7.489 1.00 0.00 H new ATOM 1203 N ALA A 81 4.477 -6.579 -7.251 1.00 0.00 N ATOM 1204 CA ALA A 81 3.045 -6.582 -6.997 1.00 0.00 C ATOM 1205 C ALA A 81 2.783 -6.283 -5.526 1.00 0.00 C ATOM 1206 O ALA A 81 3.583 -6.651 -4.670 1.00 0.00 O ATOM 1207 CB ALA A 81 2.439 -7.917 -7.396 1.00 0.00 C ATOM 0 H ALA A 81 5.047 -6.733 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 81 2.573 -5.806 -7.599 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.367 -7.903 -7.200 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.611 -8.092 -8.458 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.904 -8.715 -6.817 1.00 0.00 H new ATOM 1213 N CYS A 82 1.673 -5.610 -5.231 1.00 0.00 N ATOM 1214 CA CYS A 82 1.338 -5.267 -3.850 1.00 0.00 C ATOM 1215 C CYS A 82 -0.126 -5.575 -3.540 1.00 0.00 C ATOM 1216 O CYS A 82 -1.008 -5.333 -4.363 1.00 0.00 O ATOM 1217 CB CYS A 82 1.633 -3.788 -3.581 1.00 0.00 C ATOM 1218 SG CYS A 82 3.254 -3.483 -2.802 1.00 0.00 S ATOM 0 H CYS A 82 0.995 -5.293 -5.924 1.00 0.00 H new ATOM 0 HA CYS A 82 1.958 -5.879 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.586 -3.242 -4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.851 -3.383 -2.938 1.00 0.00 H new ATOM 1223 N HIS A 83 -0.375 -6.111 -2.347 1.00 0.00 N ATOM 1224 CA HIS A 83 -1.732 -6.453 -1.928 1.00 0.00 C ATOM 1225 C HIS A 83 -1.986 -6.028 -0.481 1.00 0.00 C ATOM 1226 O HIS A 83 -1.412 -6.591 0.451 1.00 0.00 O ATOM 1227 CB HIS A 83 -1.971 -7.957 -2.078 1.00 0.00 C ATOM 1228 CG HIS A 83 -0.959 -8.801 -1.368 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -1.301 -9.850 -0.540 1.00 0.00 N ATOM 1230 CD2 HIS A 83 0.395 -8.751 -1.368 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -0.203 -10.406 -0.061 1.00 0.00 C ATOM 1232 NE2 HIS A 83 0.839 -9.759 -0.549 1.00 0.00 N ATOM 0 H HIS A 83 0.345 -6.318 -1.654 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.427 -5.913 -2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.963 -8.198 -1.697 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.965 -8.213 -3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 83 1.010 -8.049 -1.911 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.164 -11.247 0.615 1.00 0.00 H new ATOM 0 HE2 HIS A 83 1.816 -9.973 -0.350 1.00 0.00 H new