USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 593 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 20 SER OG : rot -94:sc= 0.694 USER MOD Set 1.2: A 84 CYS SG : rot -98:sc= 1.22 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= 2.48 (180deg=1.82) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 30 ASN : amide:sc= 1.1 K(o=1.1,f=-0.015) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.24 X(o=-1.2,f=-0.87) USER MOD Single : A 41 HIS : no HD1:sc= -0.091 X(o=-0.091,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.056) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 58 CYS SG : rot 75:sc= 1.11 USER MOD Single : A 61 SER OG : rot 54:sc= 0.103 USER MOD Single : A 63 MET CE :methyl 157:sc= -0.137 (180deg=-0.726) USER MOD Single : A 73 THR OG1 : rot -74:sc= 0.709 USER MOD Single : A 79 SER OG : rot -90:sc= 0.593 USER MOD Single : A 81 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 86 MET CE :methyl 160:sc= -0.194 (180deg=-0.721) USER MOD ----------------------------------------------------------------- ATOM 148 N ASP A 10 -11.009 9.971 6.687 1.00 0.00 N ATOM 149 CA ASP A 10 -10.070 8.896 6.969 1.00 0.00 C ATOM 150 C ASP A 10 -10.828 7.602 7.243 1.00 0.00 C ATOM 151 O ASP A 10 -11.503 7.448 8.264 1.00 0.00 O ATOM 152 CB ASP A 10 -9.145 9.261 8.140 1.00 0.00 C ATOM 153 CG ASP A 10 -9.880 9.496 9.445 1.00 0.00 C ATOM 154 OD1 ASP A 10 -10.684 10.449 9.518 1.00 0.00 O ATOM 155 OD2 ASP A 10 -9.639 8.744 10.412 1.00 0.00 O ATOM 0 HA ASP A 10 -9.438 8.747 6.094 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.419 8.461 8.281 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.584 10.159 7.882 1.00 0.00 H new ATOM 160 N VAL A 11 -10.728 6.677 6.307 1.00 0.00 N ATOM 161 CA VAL A 11 -11.479 5.444 6.374 1.00 0.00 C ATOM 162 C VAL A 11 -10.608 4.359 6.977 1.00 0.00 C ATOM 163 O VAL A 11 -9.416 4.268 6.679 1.00 0.00 O ATOM 164 CB VAL A 11 -11.973 5.003 4.975 1.00 0.00 C ATOM 165 CG1 VAL A 11 -13.002 3.893 5.090 1.00 0.00 C ATOM 166 CG2 VAL A 11 -12.554 6.181 4.209 1.00 0.00 C ATOM 0 H VAL A 11 -10.128 6.760 5.486 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.356 5.611 6.999 1.00 0.00 H new ATOM 0 HB VAL A 11 -11.114 4.622 4.423 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.334 3.600 4.094 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.556 3.034 5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.856 4.247 5.668 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -12.894 5.846 3.229 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.396 6.596 4.763 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.789 6.947 4.085 1.00 0.00 H new ATOM 176 N LYS A 12 -11.203 3.540 7.822 1.00 0.00 N ATOM 177 CA LYS A 12 -10.466 2.504 8.519 1.00 0.00 C ATOM 178 C LYS A 12 -10.484 1.215 7.710 1.00 0.00 C ATOM 179 O LYS A 12 -10.227 0.134 8.238 1.00 0.00 O ATOM 180 CB LYS A 12 -11.077 2.275 9.900 1.00 0.00 C ATOM 181 CG LYS A 12 -10.959 3.475 10.825 1.00 0.00 C ATOM 182 CD LYS A 12 -12.236 3.698 11.616 1.00 0.00 C ATOM 183 CE LYS A 12 -13.366 4.157 10.708 1.00 0.00 C ATOM 184 NZ LYS A 12 -14.655 4.273 11.433 1.00 0.00 N ATOM 0 H LYS A 12 -12.198 3.572 8.043 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.430 2.822 8.641 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.130 2.019 9.784 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.590 1.418 10.366 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.126 3.325 11.512 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.733 4.366 10.239 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.522 2.775 12.120 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.062 4.444 12.392 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.109 5.122 10.270 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.477 3.452 9.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.396 4.588 10.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.915 3.347 11.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.559 4.965 12.204 1.00 0.00 H new ATOM 198 N TRP A 13 -10.793 1.358 6.421 1.00 0.00 N ATOM 199 CA TRP A 13 -10.863 0.237 5.490 1.00 0.00 C ATOM 200 C TRP A 13 -11.970 -0.735 5.879 1.00 0.00 C ATOM 201 O TRP A 13 -12.784 -0.459 6.763 1.00 0.00 O ATOM 202 CB TRP A 13 -9.518 -0.504 5.422 1.00 0.00 C ATOM 203 CG TRP A 13 -8.930 -0.534 4.047 1.00 0.00 C ATOM 204 CD1 TRP A 13 -9.587 -0.803 2.885 1.00 0.00 C ATOM 205 CD2 TRP A 13 -7.563 -0.301 3.689 1.00 0.00 C ATOM 206 NE1 TRP A 13 -8.722 -0.732 1.825 1.00 0.00 N ATOM 207 CE2 TRP A 13 -7.472 -0.429 2.292 1.00 0.00 C ATOM 208 CE3 TRP A 13 -6.411 0.012 4.414 1.00 0.00 C ATOM 209 CZ2 TRP A 13 -6.276 -0.256 1.605 1.00 0.00 C ATOM 210 CZ3 TRP A 13 -5.223 0.182 3.730 1.00 0.00 C ATOM 211 CH2 TRP A 13 -5.163 0.049 2.338 1.00 0.00 C ATOM 0 H TRP A 13 -11.002 2.260 5.994 1.00 0.00 H new ATOM 0 HA TRP A 13 -11.091 0.645 4.505 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.812 -0.026 6.101 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.656 -1.527 5.774 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.638 -1.038 2.810 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.970 -0.881 0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.448 0.119 5.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.228 -0.359 0.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.324 0.422 4.279 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.219 0.190 1.833 1.00 0.00 H new ATOM 222 N GLU A 14 -12.013 -1.854 5.177 1.00 0.00 N ATOM 223 CA GLU A 14 -12.893 -2.953 5.531 1.00 0.00 C ATOM 224 C GLU A 14 -12.040 -4.097 6.039 1.00 0.00 C ATOM 225 O GLU A 14 -12.142 -4.520 7.193 1.00 0.00 O ATOM 226 CB GLU A 14 -13.682 -3.435 4.318 1.00 0.00 C ATOM 227 CG GLU A 14 -14.391 -2.343 3.541 1.00 0.00 C ATOM 228 CD GLU A 14 -15.044 -2.887 2.289 1.00 0.00 C ATOM 229 OE1 GLU A 14 -14.318 -3.436 1.433 1.00 0.00 O ATOM 230 OE2 GLU A 14 -16.282 -2.796 2.170 1.00 0.00 O ATOM 0 H GLU A 14 -11.442 -2.026 4.350 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.597 -2.614 6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -13.002 -3.957 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -14.422 -4.163 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -15.147 -1.877 4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.677 -1.565 3.271 1.00 0.00 H new ATOM 237 N LYS A 15 -11.186 -4.580 5.149 1.00 0.00 N ATOM 238 CA LYS A 15 -10.256 -5.645 5.461 1.00 0.00 C ATOM 239 C LYS A 15 -8.845 -5.072 5.527 1.00 0.00 C ATOM 240 O LYS A 15 -8.378 -4.461 4.563 1.00 0.00 O ATOM 241 CB LYS A 15 -10.316 -6.756 4.401 1.00 0.00 C ATOM 242 CG LYS A 15 -11.725 -7.216 4.036 1.00 0.00 C ATOM 243 CD LYS A 15 -12.308 -6.408 2.879 1.00 0.00 C ATOM 244 CE LYS A 15 -13.727 -6.849 2.542 1.00 0.00 C ATOM 245 NZ LYS A 15 -14.264 -6.152 1.340 1.00 0.00 N ATOM 0 H LYS A 15 -11.121 -4.241 4.189 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.529 -6.079 6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.818 -6.404 3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.751 -7.615 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.703 -8.272 3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.374 -7.123 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.308 -5.349 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.673 -6.521 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.740 -7.925 2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.378 -6.654 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.301 -6.225 1.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.988 -5.150 1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.878 -6.594 0.481 1.00 0.00 H new ATOM 259 N PRO A 16 -8.169 -5.236 6.671 1.00 0.00 N ATOM 260 CA PRO A 16 -6.802 -4.738 6.877 1.00 0.00 C ATOM 261 C PRO A 16 -5.807 -5.324 5.877 1.00 0.00 C ATOM 262 O PRO A 16 -6.010 -6.416 5.339 1.00 0.00 O ATOM 263 CB PRO A 16 -6.458 -5.194 8.302 1.00 0.00 C ATOM 264 CG PRO A 16 -7.439 -6.270 8.615 1.00 0.00 C ATOM 265 CD PRO A 16 -8.687 -5.914 7.864 1.00 0.00 C ATOM 0 HA PRO A 16 -6.744 -3.659 6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.435 -5.565 8.361 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.539 -4.369 9.010 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.062 -7.245 8.307 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.630 -6.326 9.687 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.269 -6.799 7.605 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.338 -5.263 8.448 1.00 0.00 H new ATOM 273 N VAL A 17 -4.731 -4.592 5.632 1.00 0.00 N ATOM 274 CA VAL A 17 -3.723 -5.014 4.672 1.00 0.00 C ATOM 275 C VAL A 17 -2.482 -5.535 5.383 1.00 0.00 C ATOM 276 O VAL A 17 -1.936 -4.869 6.262 1.00 0.00 O ATOM 277 CB VAL A 17 -3.316 -3.862 3.732 1.00 0.00 C ATOM 278 CG1 VAL A 17 -2.286 -4.327 2.712 1.00 0.00 C ATOM 279 CG2 VAL A 17 -4.537 -3.288 3.036 1.00 0.00 C ATOM 0 H VAL A 17 -4.533 -3.700 6.086 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.167 -5.813 4.078 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.860 -3.077 4.336 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.017 -3.495 2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.397 -4.685 3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.706 -5.134 2.113 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.232 -2.476 2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.022 -4.069 2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.235 -2.907 3.781 1.00 0.00 H new ATOM 289 N THR A 18 -2.062 -6.734 5.005 1.00 0.00 N ATOM 290 CA THR A 18 -0.837 -7.326 5.516 1.00 0.00 C ATOM 291 C THR A 18 0.246 -7.271 4.440 1.00 0.00 C ATOM 292 O THR A 18 0.242 -8.061 3.497 1.00 0.00 O ATOM 293 CB THR A 18 -1.079 -8.786 5.943 1.00 0.00 C ATOM 294 OG1 THR A 18 -2.239 -8.855 6.782 1.00 0.00 O ATOM 295 CG2 THR A 18 0.122 -9.344 6.690 1.00 0.00 C ATOM 0 H THR A 18 -2.561 -7.322 4.337 1.00 0.00 H new ATOM 0 HA THR A 18 -0.511 -6.760 6.389 1.00 0.00 H new ATOM 0 HB THR A 18 -1.234 -9.384 5.045 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.393 -9.785 7.052 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.077 -10.376 6.979 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.000 -9.311 6.044 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.305 -8.746 7.583 1.00 0.00 H new ATOM 303 N ILE A 19 1.154 -6.315 4.571 1.00 0.00 N ATOM 304 CA ILE A 19 2.188 -6.105 3.571 1.00 0.00 C ATOM 305 C ILE A 19 3.490 -6.771 4.004 1.00 0.00 C ATOM 306 O ILE A 19 4.075 -6.423 5.031 1.00 0.00 O ATOM 307 CB ILE A 19 2.413 -4.593 3.297 1.00 0.00 C ATOM 308 CG1 ILE A 19 3.532 -4.379 2.273 1.00 0.00 C ATOM 309 CG2 ILE A 19 2.723 -3.842 4.585 1.00 0.00 C ATOM 310 CD1 ILE A 19 3.721 -2.931 1.879 1.00 0.00 C ATOM 0 H ILE A 19 1.195 -5.672 5.362 1.00 0.00 H new ATOM 0 HA ILE A 19 1.852 -6.564 2.641 1.00 0.00 H new ATOM 0 HB ILE A 19 1.488 -4.193 2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.467 -4.761 2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.313 -4.965 1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.876 -2.786 4.363 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.889 -3.950 5.279 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.626 -4.252 5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.529 -2.854 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.799 -2.550 1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.971 -2.343 2.762 1.00 0.00 H new ATOM 322 N SER A 20 3.917 -7.755 3.236 1.00 0.00 N ATOM 323 CA SER A 20 5.152 -8.457 3.523 1.00 0.00 C ATOM 324 C SER A 20 6.330 -7.658 2.978 1.00 0.00 C ATOM 325 O SER A 20 6.406 -7.388 1.781 1.00 0.00 O ATOM 326 CB SER A 20 5.115 -9.863 2.910 1.00 0.00 C ATOM 327 OG SER A 20 6.280 -10.602 3.237 1.00 0.00 O ATOM 0 H SER A 20 3.425 -8.087 2.406 1.00 0.00 H new ATOM 0 HA SER A 20 5.269 -8.561 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.233 -10.394 3.268 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.023 -9.787 1.827 1.00 0.00 H new ATOM 0 HG SER A 20 6.942 -10.502 2.521 1.00 0.00 H new ATOM 333 N LEU A 21 7.230 -7.262 3.863 1.00 0.00 N ATOM 334 CA LEU A 21 8.370 -6.445 3.474 1.00 0.00 C ATOM 335 C LEU A 21 9.557 -7.315 3.064 1.00 0.00 C ATOM 336 O LEU A 21 9.468 -8.542 3.070 1.00 0.00 O ATOM 337 CB LEU A 21 8.752 -5.499 4.614 1.00 0.00 C ATOM 338 CG LEU A 21 7.625 -4.573 5.079 1.00 0.00 C ATOM 339 CD1 LEU A 21 8.126 -3.599 6.134 1.00 0.00 C ATOM 340 CD2 LEU A 21 7.032 -3.824 3.895 1.00 0.00 C ATOM 0 H LEU A 21 7.194 -7.493 4.856 1.00 0.00 H new ATOM 0 HA LEU A 21 8.086 -5.848 2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.090 -6.093 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 21 9.597 -4.889 4.295 1.00 0.00 H new ATOM 0 HG LEU A 21 6.843 -5.184 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.308 -2.951 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.501 -4.155 6.994 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.929 -2.992 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.232 -3.170 4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.808 -3.226 3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.630 -4.539 3.177 1.00 0.00 H new ATOM 352 N GLN A 22 10.671 -6.667 2.737 1.00 0.00 N ATOM 353 CA GLN A 22 11.843 -7.346 2.185 1.00 0.00 C ATOM 354 C GLN A 22 12.390 -8.413 3.132 1.00 0.00 C ATOM 355 O GLN A 22 12.899 -9.445 2.689 1.00 0.00 O ATOM 356 CB GLN A 22 12.933 -6.317 1.875 1.00 0.00 C ATOM 357 CG GLN A 22 14.185 -6.906 1.243 1.00 0.00 C ATOM 358 CD GLN A 22 15.236 -5.856 0.952 1.00 0.00 C ATOM 359 OE1 GLN A 22 14.916 -4.699 0.688 1.00 0.00 O ATOM 360 NE2 GLN A 22 16.496 -6.247 0.989 1.00 0.00 N ATOM 0 H GLN A 22 10.789 -5.660 2.846 1.00 0.00 H new ATOM 0 HA GLN A 22 11.533 -7.851 1.270 1.00 0.00 H new ATOM 0 HB2 GLN A 22 12.523 -5.561 1.206 1.00 0.00 H new ATOM 0 HB3 GLN A 22 13.210 -5.809 2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 22 14.604 -7.660 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.916 -7.413 0.316 1.00 0.00 H new ATOM 0 HE21 GLN A 22 16.723 -7.216 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 22 17.243 -5.580 0.795 1.00 0.00 H new ATOM 369 N ASN A 23 12.278 -8.172 4.432 1.00 0.00 N ATOM 370 CA ASN A 23 12.803 -9.108 5.423 1.00 0.00 C ATOM 371 C ASN A 23 11.794 -10.208 5.727 1.00 0.00 C ATOM 372 O ASN A 23 12.028 -11.050 6.592 1.00 0.00 O ATOM 373 CB ASN A 23 13.179 -8.387 6.722 1.00 0.00 C ATOM 374 CG ASN A 23 14.179 -7.265 6.513 1.00 0.00 C ATOM 375 OD1 ASN A 23 14.947 -7.266 5.551 1.00 0.00 O ATOM 376 ND2 ASN A 23 14.183 -6.304 7.423 1.00 0.00 N ATOM 0 H ASN A 23 11.832 -7.343 4.825 1.00 0.00 H new ATOM 0 HA ASN A 23 13.700 -9.558 4.997 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.277 -7.981 7.179 1.00 0.00 H new ATOM 0 HB3 ASN A 23 13.595 -9.110 7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.839 -5.527 7.342 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.530 -6.340 8.206 1.00 0.00 H new ATOM 383 N GLY A 24 10.673 -10.199 5.014 1.00 0.00 N ATOM 384 CA GLY A 24 9.635 -11.185 5.249 1.00 0.00 C ATOM 385 C GLY A 24 8.714 -10.782 6.384 1.00 0.00 C ATOM 386 O GLY A 24 7.892 -11.578 6.841 1.00 0.00 O ATOM 0 H GLY A 24 10.465 -9.526 4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.051 -11.320 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.094 -12.147 5.479 1.00 0.00 H new ATOM 390 N ALA A 25 8.858 -9.545 6.840 1.00 0.00 N ATOM 391 CA ALA A 25 8.042 -9.030 7.926 1.00 0.00 C ATOM 392 C ALA A 25 6.759 -8.409 7.385 1.00 0.00 C ATOM 393 O ALA A 25 6.805 -7.433 6.636 1.00 0.00 O ATOM 394 CB ALA A 25 8.826 -8.009 8.739 1.00 0.00 C ATOM 0 H ALA A 25 9.536 -8.878 6.471 1.00 0.00 H new ATOM 0 HA ALA A 25 7.772 -9.860 8.578 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.202 -7.632 9.549 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.715 -8.481 9.156 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.123 -7.182 8.095 1.00 0.00 H new ATOM 400 N PRO A 26 5.600 -8.978 7.742 1.00 0.00 N ATOM 401 CA PRO A 26 4.305 -8.488 7.305 1.00 0.00 C ATOM 402 C PRO A 26 3.710 -7.455 8.263 1.00 0.00 C ATOM 403 O PRO A 26 3.403 -7.763 9.417 1.00 0.00 O ATOM 404 CB PRO A 26 3.447 -9.758 7.275 1.00 0.00 C ATOM 405 CG PRO A 26 4.162 -10.775 8.118 1.00 0.00 C ATOM 406 CD PRO A 26 5.453 -10.159 8.596 1.00 0.00 C ATOM 0 HA PRO A 26 4.365 -7.971 6.347 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.449 -9.561 7.667 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.323 -10.118 6.254 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.544 -11.070 8.966 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.361 -11.677 7.540 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.403 -9.889 9.651 1.00 0.00 H new ATOM 0 HD3 PRO A 26 6.292 -10.845 8.482 1.00 0.00 H new ATOM 414 N ARG A 27 3.565 -6.229 7.783 1.00 0.00 N ATOM 415 CA ARG A 27 2.948 -5.172 8.572 1.00 0.00 C ATOM 416 C ARG A 27 1.466 -5.071 8.245 1.00 0.00 C ATOM 417 O ARG A 27 1.081 -4.991 7.077 1.00 0.00 O ATOM 418 CB ARG A 27 3.635 -3.824 8.330 1.00 0.00 C ATOM 419 CG ARG A 27 5.024 -3.727 8.939 1.00 0.00 C ATOM 420 CD ARG A 27 5.605 -2.326 8.796 1.00 0.00 C ATOM 421 NE ARG A 27 6.878 -2.187 9.505 1.00 0.00 N ATOM 422 CZ ARG A 27 7.544 -1.041 9.650 1.00 0.00 C ATOM 423 NH1 ARG A 27 7.083 0.083 9.114 1.00 0.00 N ATOM 424 NH2 ARG A 27 8.676 -1.020 10.339 1.00 0.00 N ATOM 0 H ARG A 27 3.866 -5.941 6.852 1.00 0.00 H new ATOM 0 HA ARG A 27 3.066 -5.426 9.625 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.706 -3.650 7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.012 -3.030 8.741 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.978 -3.996 9.994 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.685 -4.446 8.455 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.751 -2.100 7.740 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.893 -1.597 9.182 1.00 0.00 H new ATOM 0 HE ARG A 27 7.285 -3.027 9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.211 0.076 8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.601 0.954 9.231 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.035 -1.879 10.756 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.188 -0.145 10.452 1.00 0.00 H new ATOM 438 N ILE A 28 0.643 -5.098 9.276 1.00 0.00 N ATOM 439 CA ILE A 28 -0.798 -5.011 9.111 1.00 0.00 C ATOM 440 C ILE A 28 -1.287 -3.602 9.427 1.00 0.00 C ATOM 441 O ILE A 28 -1.057 -3.086 10.523 1.00 0.00 O ATOM 442 CB ILE A 28 -1.532 -6.021 10.019 1.00 0.00 C ATOM 443 CG1 ILE A 28 -1.034 -7.443 9.738 1.00 0.00 C ATOM 444 CG2 ILE A 28 -3.040 -5.931 9.813 1.00 0.00 C ATOM 445 CD1 ILE A 28 -1.657 -8.496 10.629 1.00 0.00 C ATOM 0 H ILE A 28 0.950 -5.180 10.245 1.00 0.00 H new ATOM 0 HA ILE A 28 -1.022 -5.251 8.072 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.316 -5.775 11.059 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.242 -7.692 8.697 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.049 -7.470 9.862 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.539 -6.651 10.462 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.381 -4.925 10.057 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.279 -6.153 8.773 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.255 -9.476 10.370 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.427 -8.273 11.671 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.738 -8.499 10.488 1.00 0.00 H new ATOM 457 N PHE A 29 -1.945 -2.980 8.461 1.00 0.00 N ATOM 458 CA PHE A 29 -2.475 -1.636 8.641 1.00 0.00 C ATOM 459 C PHE A 29 -3.923 -1.694 9.102 1.00 0.00 C ATOM 460 O PHE A 29 -4.703 -2.512 8.613 1.00 0.00 O ATOM 461 CB PHE A 29 -2.371 -0.838 7.341 1.00 0.00 C ATOM 462 CG PHE A 29 -0.976 -0.774 6.796 1.00 0.00 C ATOM 463 CD1 PHE A 29 0.040 -0.177 7.526 1.00 0.00 C ATOM 464 CD2 PHE A 29 -0.676 -1.321 5.561 1.00 0.00 C ATOM 465 CE1 PHE A 29 1.326 -0.125 7.032 1.00 0.00 C ATOM 466 CE2 PHE A 29 0.610 -1.273 5.063 1.00 0.00 C ATOM 467 CZ PHE A 29 1.612 -0.675 5.799 1.00 0.00 C ATOM 0 H PHE A 29 -2.125 -3.385 7.542 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.882 -1.135 9.406 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.026 -1.287 6.594 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.733 0.175 7.515 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.178 0.252 8.493 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.457 -1.790 4.981 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.108 0.345 7.609 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.832 -1.703 4.098 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.619 -0.637 5.411 1.00 0.00 H new ATOM 477 N ASN A 30 -4.277 -0.824 10.039 1.00 0.00 N ATOM 478 CA ASN A 30 -5.620 -0.812 10.609 1.00 0.00 C ATOM 479 C ASN A 30 -6.559 0.033 9.757 1.00 0.00 C ATOM 480 O ASN A 30 -7.774 -0.145 9.792 1.00 0.00 O ATOM 481 CB ASN A 30 -5.597 -0.263 12.041 1.00 0.00 C ATOM 482 CG ASN A 30 -4.704 -1.063 12.970 1.00 0.00 C ATOM 483 OD1 ASN A 30 -5.145 -2.025 13.596 1.00 0.00 O ATOM 484 ND2 ASN A 30 -3.445 -0.663 13.078 1.00 0.00 N ATOM 0 H ASN A 30 -3.652 -0.115 10.422 1.00 0.00 H new ATOM 0 HA ASN A 30 -5.983 -1.840 10.627 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.256 0.772 12.022 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.612 -0.257 12.438 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.804 -1.158 13.698 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.117 0.140 12.541 1.00 0.00 H new ATOM 491 N GLY A 31 -5.985 0.972 9.017 1.00 0.00 N ATOM 492 CA GLY A 31 -6.766 1.828 8.150 1.00 0.00 C ATOM 493 C GLY A 31 -5.974 2.263 6.936 1.00 0.00 C ATOM 494 O GLY A 31 -4.811 1.882 6.780 1.00 0.00 O ATOM 0 H GLY A 31 -4.982 1.156 9.003 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.664 1.300 7.829 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.094 2.707 8.705 1.00 0.00 H new ATOM 498 N VAL A 32 -6.590 3.073 6.083 1.00 0.00 N ATOM 499 CA VAL A 32 -5.955 3.488 4.836 1.00 0.00 C ATOM 500 C VAL A 32 -4.841 4.495 5.099 1.00 0.00 C ATOM 501 O VAL A 32 -3.860 4.558 4.356 1.00 0.00 O ATOM 502 CB VAL A 32 -6.971 4.107 3.852 1.00 0.00 C ATOM 503 CG1 VAL A 32 -6.341 4.296 2.481 1.00 0.00 C ATOM 504 CG2 VAL A 32 -8.226 3.252 3.755 1.00 0.00 C ATOM 0 H VAL A 32 -7.524 3.455 6.230 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.536 2.589 4.385 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.260 5.086 4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.073 4.733 1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.481 4.960 2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.017 3.330 2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.925 3.710 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.961 2.255 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.692 3.177 4.737 1.00 0.00 H new ATOM 514 N TYR A 33 -4.981 5.268 6.172 1.00 0.00 N ATOM 515 CA TYR A 33 -4.006 6.301 6.485 1.00 0.00 C ATOM 516 C TYR A 33 -2.637 5.690 6.754 1.00 0.00 C ATOM 517 O TYR A 33 -1.630 6.162 6.234 1.00 0.00 O ATOM 518 CB TYR A 33 -4.448 7.137 7.687 1.00 0.00 C ATOM 519 CG TYR A 33 -3.444 8.204 8.060 1.00 0.00 C ATOM 520 CD1 TYR A 33 -3.324 9.361 7.302 1.00 0.00 C ATOM 521 CD2 TYR A 33 -2.602 8.044 9.153 1.00 0.00 C ATOM 522 CE1 TYR A 33 -2.396 10.330 7.626 1.00 0.00 C ATOM 523 CE2 TYR A 33 -1.669 9.007 9.482 1.00 0.00 C ATOM 524 CZ TYR A 33 -1.569 10.149 8.716 1.00 0.00 C ATOM 525 OH TYR A 33 -0.636 11.109 9.037 1.00 0.00 O ATOM 0 H TYR A 33 -5.755 5.198 6.833 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.936 6.957 5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.405 7.608 7.464 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.607 6.480 8.542 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.966 9.505 6.446 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.678 7.151 9.756 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.317 11.226 7.029 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.021 8.867 10.335 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.137 10.827 9.832 1.00 0.00 H new ATOM 535 N GLU A 34 -2.614 4.637 7.560 1.00 0.00 N ATOM 536 CA GLU A 34 -1.371 3.955 7.906 1.00 0.00 C ATOM 537 C GLU A 34 -0.683 3.399 6.660 1.00 0.00 C ATOM 538 O GLU A 34 0.543 3.399 6.568 1.00 0.00 O ATOM 539 CB GLU A 34 -1.652 2.829 8.898 1.00 0.00 C ATOM 540 CG GLU A 34 -2.144 3.325 10.245 1.00 0.00 C ATOM 541 CD GLU A 34 -2.954 2.283 10.979 1.00 0.00 C ATOM 542 OE1 GLU A 34 -4.158 2.167 10.693 1.00 0.00 O ATOM 543 OE2 GLU A 34 -2.394 1.573 11.839 1.00 0.00 O ATOM 0 H GLU A 34 -3.447 4.234 7.989 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.701 4.681 8.367 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.397 2.156 8.472 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.742 2.247 9.043 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.290 3.615 10.857 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.751 4.219 10.101 1.00 0.00 H new ATOM 550 N ALA A 35 -1.479 2.939 5.702 1.00 0.00 N ATOM 551 CA ALA A 35 -0.945 2.413 4.452 1.00 0.00 C ATOM 552 C ALA A 35 -0.301 3.524 3.627 1.00 0.00 C ATOM 553 O ALA A 35 0.833 3.391 3.165 1.00 0.00 O ATOM 554 CB ALA A 35 -2.040 1.722 3.656 1.00 0.00 C ATOM 0 H ALA A 35 -2.497 2.920 5.767 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.175 1.679 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.624 1.335 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.450 0.898 4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.832 2.436 3.430 1.00 0.00 H new ATOM 560 N PHE A 36 -1.030 4.625 3.461 1.00 0.00 N ATOM 561 CA PHE A 36 -0.524 5.779 2.724 1.00 0.00 C ATOM 562 C PHE A 36 0.692 6.372 3.431 1.00 0.00 C ATOM 563 O PHE A 36 1.657 6.794 2.789 1.00 0.00 O ATOM 564 CB PHE A 36 -1.626 6.837 2.583 1.00 0.00 C ATOM 565 CG PHE A 36 -1.198 8.075 1.842 1.00 0.00 C ATOM 566 CD1 PHE A 36 -1.099 8.074 0.459 1.00 0.00 C ATOM 567 CD2 PHE A 36 -0.898 9.242 2.529 1.00 0.00 C ATOM 568 CE1 PHE A 36 -0.708 9.210 -0.223 1.00 0.00 C ATOM 569 CE2 PHE A 36 -0.506 10.380 1.852 1.00 0.00 C ATOM 570 CZ PHE A 36 -0.410 10.365 0.475 1.00 0.00 C ATOM 0 H PHE A 36 -1.975 4.742 3.828 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.219 5.453 1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -2.477 6.393 2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.970 7.122 3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -1.330 7.174 -0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.972 9.261 3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.635 9.196 -1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -0.275 11.282 2.400 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.103 11.254 -0.056 1.00 0.00 H new ATOM 580 N ASP A 37 0.637 6.388 4.755 1.00 0.00 N ATOM 581 CA ASP A 37 1.723 6.916 5.571 1.00 0.00 C ATOM 582 C ASP A 37 2.978 6.067 5.406 1.00 0.00 C ATOM 583 O ASP A 37 4.081 6.595 5.248 1.00 0.00 O ATOM 584 CB ASP A 37 1.306 6.956 7.042 1.00 0.00 C ATOM 585 CG ASP A 37 2.349 7.603 7.928 1.00 0.00 C ATOM 586 OD1 ASP A 37 2.378 8.850 7.999 1.00 0.00 O ATOM 587 OD2 ASP A 37 3.138 6.869 8.558 1.00 0.00 O ATOM 0 H ASP A 37 -0.156 6.038 5.292 1.00 0.00 H new ATOM 0 HA ASP A 37 1.944 7.930 5.238 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.367 7.502 7.134 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.119 5.940 7.390 1.00 0.00 H new ATOM 592 N PHE A 38 2.795 4.751 5.429 1.00 0.00 N ATOM 593 CA PHE A 38 3.894 3.811 5.249 1.00 0.00 C ATOM 594 C PHE A 38 4.566 4.019 3.899 1.00 0.00 C ATOM 595 O PHE A 38 5.794 3.991 3.793 1.00 0.00 O ATOM 596 CB PHE A 38 3.379 2.372 5.357 1.00 0.00 C ATOM 597 CG PHE A 38 4.441 1.329 5.149 1.00 0.00 C ATOM 598 CD1 PHE A 38 5.399 1.098 6.121 1.00 0.00 C ATOM 599 CD2 PHE A 38 4.482 0.585 3.980 1.00 0.00 C ATOM 600 CE1 PHE A 38 6.378 0.142 5.931 1.00 0.00 C ATOM 601 CE2 PHE A 38 5.460 -0.369 3.787 1.00 0.00 C ATOM 602 CZ PHE A 38 6.408 -0.590 4.763 1.00 0.00 C ATOM 0 H PHE A 38 1.887 4.309 5.572 1.00 0.00 H new ATOM 0 HA PHE A 38 4.629 3.989 6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.931 2.229 6.340 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.588 2.223 4.622 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.381 1.671 7.037 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.741 0.754 3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 38 7.119 -0.032 6.697 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.483 -0.942 2.872 1.00 0.00 H new ATOM 0 HZ PHE A 38 7.174 -1.336 4.613 1.00 0.00 H new ATOM 612 N LEU A 39 3.750 4.238 2.875 1.00 0.00 N ATOM 613 CA LEU A 39 4.249 4.465 1.523 1.00 0.00 C ATOM 614 C LEU A 39 5.155 5.689 1.467 1.00 0.00 C ATOM 615 O LEU A 39 6.084 5.748 0.663 1.00 0.00 O ATOM 616 CB LEU A 39 3.087 4.651 0.547 1.00 0.00 C ATOM 617 CG LEU A 39 2.199 3.426 0.338 1.00 0.00 C ATOM 618 CD1 LEU A 39 1.027 3.771 -0.567 1.00 0.00 C ATOM 619 CD2 LEU A 39 3.005 2.280 -0.249 1.00 0.00 C ATOM 0 H LEU A 39 2.734 4.263 2.956 1.00 0.00 H new ATOM 0 HA LEU A 39 4.828 3.587 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.465 5.472 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.492 4.953 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 39 1.808 3.112 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.403 2.888 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.436 4.565 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.401 4.108 -1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.357 1.415 -0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.422 2.583 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.815 2.018 0.432 1.00 0.00 H new ATOM 631 N GLN A 40 4.882 6.664 2.321 1.00 0.00 N ATOM 632 CA GLN A 40 5.646 7.901 2.325 1.00 0.00 C ATOM 633 C GLN A 40 6.881 7.800 3.201 1.00 0.00 C ATOM 634 O GLN A 40 7.907 8.416 2.908 1.00 0.00 O ATOM 635 CB GLN A 40 4.775 9.072 2.792 1.00 0.00 C ATOM 636 CG GLN A 40 3.763 9.543 1.760 1.00 0.00 C ATOM 637 CD GLN A 40 4.423 10.182 0.553 1.00 0.00 C ATOM 638 OE1 GLN A 40 5.501 10.771 0.655 1.00 0.00 O ATOM 639 NE2 GLN A 40 3.783 10.076 -0.598 1.00 0.00 N ATOM 0 H GLN A 40 4.139 6.622 3.018 1.00 0.00 H new ATOM 0 HA GLN A 40 5.972 8.079 1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.244 8.778 3.697 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.422 9.908 3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.159 8.696 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.084 10.260 2.222 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.893 9.581 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.179 10.490 -1.442 1.00 0.00 H new ATOM 648 N HIS A 41 6.790 7.027 4.270 1.00 0.00 N ATOM 649 CA HIS A 41 7.894 6.923 5.210 1.00 0.00 C ATOM 650 C HIS A 41 8.793 5.733 4.903 1.00 0.00 C ATOM 651 O HIS A 41 9.855 5.883 4.296 1.00 0.00 O ATOM 652 CB HIS A 41 7.384 6.833 6.651 1.00 0.00 C ATOM 653 CG HIS A 41 6.856 8.126 7.196 1.00 0.00 C ATOM 654 ND1 HIS A 41 7.664 9.083 7.768 1.00 0.00 N ATOM 655 CD2 HIS A 41 5.596 8.613 7.263 1.00 0.00 C ATOM 656 CE1 HIS A 41 6.923 10.101 8.167 1.00 0.00 C ATOM 657 NE2 HIS A 41 5.664 9.842 7.873 1.00 0.00 N ATOM 0 H HIS A 41 5.971 6.467 4.508 1.00 0.00 H new ATOM 0 HA HIS A 41 8.487 7.831 5.100 1.00 0.00 H new ATOM 0 HB2 HIS A 41 6.596 6.082 6.700 1.00 0.00 H new ATOM 0 HB3 HIS A 41 8.195 6.486 7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.702 8.126 6.903 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.287 10.995 8.652 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.871 10.454 8.067 1.00 0.00 H new ATOM 666 N GLU A 42 8.356 4.544 5.287 1.00 0.00 N ATOM 667 CA GLU A 42 9.240 3.392 5.299 1.00 0.00 C ATOM 668 C GLU A 42 8.937 2.395 4.189 1.00 0.00 C ATOM 669 O GLU A 42 9.117 1.195 4.377 1.00 0.00 O ATOM 670 CB GLU A 42 9.164 2.690 6.654 1.00 0.00 C ATOM 671 CG GLU A 42 9.453 3.609 7.828 1.00 0.00 C ATOM 672 CD GLU A 42 9.726 2.850 9.105 1.00 0.00 C ATOM 673 OE1 GLU A 42 8.830 2.124 9.582 1.00 0.00 O ATOM 674 OE2 GLU A 42 10.847 2.970 9.640 1.00 0.00 O ATOM 0 H GLU A 42 7.402 4.353 5.592 1.00 0.00 H new ATOM 0 HA GLU A 42 10.247 3.769 5.123 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.170 2.259 6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.874 1.863 6.666 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.313 4.236 7.591 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.604 4.276 7.980 1.00 0.00 H new ATOM 681 N TRP A 43 8.492 2.876 3.033 1.00 0.00 N ATOM 682 CA TRP A 43 8.382 2.007 1.864 1.00 0.00 C ATOM 683 C TRP A 43 9.782 1.533 1.459 1.00 0.00 C ATOM 684 O TRP A 43 10.583 2.318 0.947 1.00 0.00 O ATOM 685 CB TRP A 43 7.694 2.731 0.706 1.00 0.00 C ATOM 686 CG TRP A 43 7.578 1.905 -0.542 1.00 0.00 C ATOM 687 CD1 TRP A 43 8.283 2.075 -1.698 1.00 0.00 C ATOM 688 CD2 TRP A 43 6.714 0.781 -0.761 1.00 0.00 C ATOM 689 NE1 TRP A 43 7.907 1.135 -2.623 1.00 0.00 N ATOM 690 CE2 TRP A 43 6.949 0.325 -2.075 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.766 0.107 0.019 1.00 0.00 C ATOM 692 CZ2 TRP A 43 6.270 -0.760 -2.622 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.096 -0.971 -0.528 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.351 -1.396 -1.836 1.00 0.00 C ATOM 0 H TRP A 43 8.206 3.843 2.880 1.00 0.00 H new ATOM 0 HA TRP A 43 7.768 1.142 2.116 1.00 0.00 H new ATOM 0 HB2 TRP A 43 6.697 3.037 1.022 1.00 0.00 H new ATOM 0 HB3 TRP A 43 8.249 3.641 0.478 1.00 0.00 H new ATOM 0 HD1 TRP A 43 9.029 2.839 -1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.281 1.053 -3.568 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.562 0.424 1.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.463 -1.088 -3.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.362 -1.495 0.066 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.811 -2.243 -2.232 1.00 0.00 H new ATOM 705 N PRO A 44 10.089 0.243 1.691 1.00 0.00 N ATOM 706 CA PRO A 44 11.445 -0.289 1.610 1.00 0.00 C ATOM 707 C PRO A 44 11.793 -0.908 0.256 1.00 0.00 C ATOM 708 O PRO A 44 12.614 -1.823 0.179 1.00 0.00 O ATOM 709 CB PRO A 44 11.407 -1.367 2.694 1.00 0.00 C ATOM 710 CG PRO A 44 10.007 -1.895 2.662 1.00 0.00 C ATOM 711 CD PRO A 44 9.133 -0.812 2.064 1.00 0.00 C ATOM 0 HA PRO A 44 12.201 0.486 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.132 -2.156 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.651 -0.953 3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.953 -2.806 2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.669 -2.151 3.666 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.581 -1.176 1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.397 -0.450 2.782 1.00 0.00 H new ATOM 719 N ALA A 45 11.188 -0.404 -0.805 1.00 0.00 N ATOM 720 CA ALA A 45 11.446 -0.921 -2.140 1.00 0.00 C ATOM 721 C ALA A 45 11.271 0.179 -3.172 1.00 0.00 C ATOM 722 O ALA A 45 11.023 1.332 -2.822 1.00 0.00 O ATOM 723 CB ALA A 45 10.519 -2.092 -2.443 1.00 0.00 C ATOM 0 H ALA A 45 10.515 0.362 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 45 12.475 -1.277 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.724 -2.468 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 45 10.687 -2.886 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.482 -1.760 -2.385 1.00 0.00 H new ATOM 729 N ARG A 46 11.416 -0.166 -4.443 1.00 0.00 N ATOM 730 CA ARG A 46 11.152 0.779 -5.511 1.00 0.00 C ATOM 731 C ARG A 46 9.696 0.643 -5.972 1.00 0.00 C ATOM 732 O ARG A 46 8.791 0.523 -5.148 1.00 0.00 O ATOM 733 CB ARG A 46 12.135 0.579 -6.674 1.00 0.00 C ATOM 734 CG ARG A 46 13.581 0.896 -6.319 1.00 0.00 C ATOM 735 CD ARG A 46 13.741 2.333 -5.831 1.00 0.00 C ATOM 736 NE ARG A 46 13.217 3.317 -6.789 1.00 0.00 N ATOM 737 CZ ARG A 46 13.493 4.626 -6.735 1.00 0.00 C ATOM 738 NH1 ARG A 46 14.387 5.081 -5.867 1.00 0.00 N ATOM 739 NH2 ARG A 46 12.902 5.474 -7.575 1.00 0.00 N ATOM 0 H ARG A 46 11.714 -1.090 -4.756 1.00 0.00 H new ATOM 0 HA ARG A 46 11.300 1.792 -5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.073 -0.454 -7.016 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.829 1.210 -7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.925 0.209 -5.546 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.214 0.736 -7.192 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.225 2.449 -4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.796 2.535 -5.649 1.00 0.00 H new ATOM 0 HE ARG A 46 12.609 2.984 -7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.865 4.433 -5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.597 6.078 -5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.235 5.127 -8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.116 6.470 -7.529 1.00 0.00 H new ATOM 753 N GLY A 47 9.465 0.701 -7.273 1.00 0.00 N ATOM 754 CA GLY A 47 8.114 0.689 -7.785 1.00 0.00 C ATOM 755 C GLY A 47 7.902 1.892 -8.663 1.00 0.00 C ATOM 756 O GLY A 47 7.444 1.784 -9.798 1.00 0.00 O ATOM 0 H GLY A 47 10.193 0.756 -7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.936 -0.225 -8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.401 0.696 -6.961 1.00 0.00 H new ATOM 760 N ASP A 48 8.251 3.046 -8.096 1.00 0.00 N ATOM 761 CA ASP A 48 8.294 4.319 -8.810 1.00 0.00 C ATOM 762 C ASP A 48 6.922 4.696 -9.360 1.00 0.00 C ATOM 763 O ASP A 48 6.132 5.345 -8.675 1.00 0.00 O ATOM 764 CB ASP A 48 9.335 4.260 -9.935 1.00 0.00 C ATOM 765 CG ASP A 48 9.968 5.608 -10.209 1.00 0.00 C ATOM 766 OD1 ASP A 48 9.433 6.366 -11.043 1.00 0.00 O ATOM 767 OD2 ASP A 48 11.008 5.911 -9.586 1.00 0.00 O ATOM 0 H ASP A 48 8.515 3.123 -7.114 1.00 0.00 H new ATOM 0 HA ASP A 48 8.587 5.095 -8.102 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.113 3.544 -9.669 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.861 3.893 -10.845 1.00 0.00 H new ATOM 772 N ARG A 49 6.631 4.243 -10.572 1.00 0.00 N ATOM 773 CA ARG A 49 5.370 4.550 -11.232 1.00 0.00 C ATOM 774 C ARG A 49 4.204 3.937 -10.466 1.00 0.00 C ATOM 775 O ARG A 49 3.218 4.613 -10.168 1.00 0.00 O ATOM 776 CB ARG A 49 5.380 4.015 -12.665 1.00 0.00 C ATOM 777 CG ARG A 49 6.612 4.413 -13.459 1.00 0.00 C ATOM 778 CD ARG A 49 6.713 5.920 -13.644 1.00 0.00 C ATOM 779 NE ARG A 49 5.606 6.454 -14.436 1.00 0.00 N ATOM 780 CZ ARG A 49 5.546 6.396 -15.766 1.00 0.00 C ATOM 781 NH1 ARG A 49 6.523 5.811 -16.454 1.00 0.00 N ATOM 782 NH2 ARG A 49 4.512 6.923 -16.408 1.00 0.00 N ATOM 0 H ARG A 49 7.258 3.656 -11.122 1.00 0.00 H new ATOM 0 HA ARG A 49 5.249 5.633 -11.254 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.313 2.927 -12.637 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.492 4.376 -13.184 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.504 4.051 -12.948 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.585 3.930 -14.436 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.726 6.404 -12.668 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.657 6.162 -14.132 1.00 0.00 H new ATOM 0 HE ARG A 49 4.833 6.898 -13.940 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.320 5.406 -15.964 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.475 5.768 -17.472 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.762 7.373 -15.884 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.467 6.878 -17.426 1.00 0.00 H new ATOM 796 N ALA A 50 4.331 2.655 -10.135 1.00 0.00 N ATOM 797 CA ALA A 50 3.296 1.946 -9.392 1.00 0.00 C ATOM 798 C ALA A 50 3.179 2.492 -7.974 1.00 0.00 C ATOM 799 O ALA A 50 2.108 2.467 -7.368 1.00 0.00 O ATOM 800 CB ALA A 50 3.593 0.455 -9.363 1.00 0.00 C ATOM 0 H ALA A 50 5.143 2.085 -10.371 1.00 0.00 H new ATOM 0 HA ALA A 50 2.343 2.102 -9.898 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.812 -0.061 -8.805 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.625 0.070 -10.382 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.556 0.285 -8.881 1.00 0.00 H new ATOM 806 N HIS A 51 4.293 3.003 -7.458 1.00 0.00 N ATOM 807 CA HIS A 51 4.320 3.592 -6.128 1.00 0.00 C ATOM 808 C HIS A 51 3.433 4.832 -6.086 1.00 0.00 C ATOM 809 O HIS A 51 2.710 5.054 -5.117 1.00 0.00 O ATOM 810 CB HIS A 51 5.759 3.941 -5.726 1.00 0.00 C ATOM 811 CG HIS A 51 5.879 4.612 -4.389 1.00 0.00 C ATOM 812 ND1 HIS A 51 5.914 3.919 -3.199 1.00 0.00 N ATOM 813 CD2 HIS A 51 5.973 5.922 -4.060 1.00 0.00 C ATOM 814 CE1 HIS A 51 6.023 4.774 -2.199 1.00 0.00 C ATOM 815 NE2 HIS A 51 6.063 5.994 -2.694 1.00 0.00 N ATOM 0 H HIS A 51 5.190 3.020 -7.944 1.00 0.00 H new ATOM 0 HA HIS A 51 3.934 2.865 -5.414 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.353 3.027 -5.716 1.00 0.00 H new ATOM 0 HB3 HIS A 51 6.189 4.592 -6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.976 6.756 -4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.071 4.516 -1.151 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.147 6.852 -2.150 1.00 0.00 H new ATOM 824 N GLU A 52 3.493 5.626 -7.147 1.00 0.00 N ATOM 825 CA GLU A 52 2.668 6.825 -7.254 1.00 0.00 C ATOM 826 C GLU A 52 1.195 6.460 -7.373 1.00 0.00 C ATOM 827 O GLU A 52 0.336 7.112 -6.777 1.00 0.00 O ATOM 828 CB GLU A 52 3.095 7.660 -8.456 1.00 0.00 C ATOM 829 CG GLU A 52 4.538 8.111 -8.386 1.00 0.00 C ATOM 830 CD GLU A 52 4.968 8.877 -9.614 1.00 0.00 C ATOM 831 OE1 GLU A 52 5.357 8.239 -10.610 1.00 0.00 O ATOM 832 OE2 GLU A 52 4.944 10.126 -9.576 1.00 0.00 O ATOM 0 H GLU A 52 4.104 5.462 -7.947 1.00 0.00 H new ATOM 0 HA GLU A 52 2.808 7.413 -6.347 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.947 7.078 -9.366 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.450 8.536 -8.529 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.676 8.737 -7.505 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.181 7.240 -8.262 1.00 0.00 H new ATOM 839 N GLN A 53 0.911 5.407 -8.133 1.00 0.00 N ATOM 840 CA GLN A 53 -0.461 4.947 -8.315 1.00 0.00 C ATOM 841 C GLN A 53 -1.062 4.531 -6.978 1.00 0.00 C ATOM 842 O GLN A 53 -2.194 4.893 -6.659 1.00 0.00 O ATOM 843 CB GLN A 53 -0.519 3.783 -9.307 1.00 0.00 C ATOM 844 CG GLN A 53 0.084 4.115 -10.663 1.00 0.00 C ATOM 845 CD GLN A 53 -0.114 3.013 -11.687 1.00 0.00 C ATOM 846 OE1 GLN A 53 -0.217 1.837 -11.343 1.00 0.00 O ATOM 847 NE2 GLN A 53 -0.148 3.389 -12.956 1.00 0.00 N ATOM 0 H GLN A 53 1.611 4.857 -8.632 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.045 5.772 -8.722 1.00 0.00 H new ATOM 0 HB2 GLN A 53 0.007 2.928 -8.883 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.558 3.483 -9.443 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.363 5.036 -11.038 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.151 4.305 -10.543 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.059 4.376 -13.198 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.263 2.692 -13.692 1.00 0.00 H new ATOM 856 N ALA A 54 -0.285 3.792 -6.193 1.00 0.00 N ATOM 857 CA ALA A 54 -0.718 3.365 -4.867 1.00 0.00 C ATOM 858 C ALA A 54 -1.019 4.569 -3.978 1.00 0.00 C ATOM 859 O ALA A 54 -1.989 4.563 -3.219 1.00 0.00 O ATOM 860 CB ALA A 54 0.338 2.480 -4.221 1.00 0.00 C ATOM 0 H ALA A 54 0.649 3.476 -6.453 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.635 2.787 -4.980 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.002 2.171 -3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 54 0.502 1.598 -4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.271 3.036 -4.127 1.00 0.00 H new ATOM 866 N LEU A 55 -0.184 5.601 -4.084 1.00 0.00 N ATOM 867 CA LEU A 55 -0.380 6.836 -3.329 1.00 0.00 C ATOM 868 C LEU A 55 -1.706 7.486 -3.701 1.00 0.00 C ATOM 869 O LEU A 55 -2.480 7.888 -2.830 1.00 0.00 O ATOM 870 CB LEU A 55 0.764 7.820 -3.599 1.00 0.00 C ATOM 871 CG LEU A 55 2.146 7.368 -3.126 1.00 0.00 C ATOM 872 CD1 LEU A 55 3.209 8.356 -3.575 1.00 0.00 C ATOM 873 CD2 LEU A 55 2.165 7.214 -1.613 1.00 0.00 C ATOM 0 H LEU A 55 0.638 5.605 -4.688 1.00 0.00 H new ATOM 0 HA LEU A 55 -0.391 6.583 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 55 0.811 8.011 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.526 8.768 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 55 2.366 6.399 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.187 8.020 -3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.210 8.420 -4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.994 9.338 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.156 6.892 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.926 8.170 -1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.427 6.470 -1.314 1.00 0.00 H new ATOM 885 N ARG A 56 -1.958 7.572 -5.002 1.00 0.00 N ATOM 886 CA ARG A 56 -3.182 8.169 -5.520 1.00 0.00 C ATOM 887 C ARG A 56 -4.405 7.424 -4.993 1.00 0.00 C ATOM 888 O ARG A 56 -5.384 8.036 -4.569 1.00 0.00 O ATOM 889 CB ARG A 56 -3.174 8.134 -7.052 1.00 0.00 C ATOM 890 CG ARG A 56 -4.323 8.896 -7.693 1.00 0.00 C ATOM 891 CD ARG A 56 -4.343 8.698 -9.199 1.00 0.00 C ATOM 892 NE ARG A 56 -5.320 9.567 -9.856 1.00 0.00 N ATOM 893 CZ ARG A 56 -6.096 9.193 -10.874 1.00 0.00 C ATOM 894 NH1 ARG A 56 -6.064 7.943 -11.322 1.00 0.00 N ATOM 895 NH2 ARG A 56 -6.915 10.066 -11.443 1.00 0.00 N ATOM 0 H ARG A 56 -1.323 7.232 -5.724 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.231 9.205 -5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.232 8.549 -7.410 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -3.211 7.096 -7.382 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.268 8.559 -7.267 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.231 9.958 -7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.351 8.898 -9.604 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.575 7.657 -9.424 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.414 10.523 -9.512 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.443 7.261 -10.887 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.661 7.665 -12.101 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.953 11.027 -11.102 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.507 9.777 -12.221 1.00 0.00 H new ATOM 909 N LEU A 57 -4.327 6.097 -5.008 1.00 0.00 N ATOM 910 CA LEU A 57 -5.436 5.251 -4.582 1.00 0.00 C ATOM 911 C LEU A 57 -5.718 5.415 -3.092 1.00 0.00 C ATOM 912 O LEU A 57 -6.866 5.620 -2.689 1.00 0.00 O ATOM 913 CB LEU A 57 -5.125 3.789 -4.905 1.00 0.00 C ATOM 914 CG LEU A 57 -4.884 3.500 -6.389 1.00 0.00 C ATOM 915 CD1 LEU A 57 -4.379 2.081 -6.583 1.00 0.00 C ATOM 916 CD2 LEU A 57 -6.156 3.731 -7.195 1.00 0.00 C ATOM 0 H LEU A 57 -3.501 5.582 -5.313 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.329 5.559 -5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.242 3.486 -4.342 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.952 3.170 -4.558 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.120 4.188 -6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.214 1.895 -7.644 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.442 1.951 -6.042 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.118 1.376 -6.202 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.963 3.520 -8.247 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.943 3.070 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -6.473 4.768 -7.085 1.00 0.00 H new ATOM 928 N CYS A 58 -4.672 5.341 -2.278 1.00 0.00 N ATOM 929 CA CYS A 58 -4.815 5.491 -0.833 1.00 0.00 C ATOM 930 C CYS A 58 -5.353 6.877 -0.487 1.00 0.00 C ATOM 931 O CYS A 58 -6.214 7.019 0.382 1.00 0.00 O ATOM 932 CB CYS A 58 -3.472 5.257 -0.140 1.00 0.00 C ATOM 933 SG CYS A 58 -2.740 3.640 -0.483 1.00 0.00 S ATOM 0 H CYS A 58 -3.715 5.178 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 58 -5.527 4.746 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.774 6.034 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -3.607 5.362 0.936 1.00 0.00 H new ATOM 0 HG CYS A 58 -2.257 3.629 -1.690 1.00 0.00 H new ATOM 939 N ARG A 59 -4.862 7.892 -1.187 1.00 0.00 N ATOM 940 CA ARG A 59 -5.318 9.259 -0.972 1.00 0.00 C ATOM 941 C ARG A 59 -6.784 9.414 -1.376 1.00 0.00 C ATOM 942 O ARG A 59 -7.562 10.073 -0.688 1.00 0.00 O ATOM 943 CB ARG A 59 -4.442 10.240 -1.755 1.00 0.00 C ATOM 944 CG ARG A 59 -4.955 11.670 -1.723 1.00 0.00 C ATOM 945 CD ARG A 59 -4.035 12.619 -2.468 1.00 0.00 C ATOM 946 NE ARG A 59 -4.679 13.911 -2.690 1.00 0.00 N ATOM 947 CZ ARG A 59 -4.081 15.090 -2.549 1.00 0.00 C ATOM 948 NH1 ARG A 59 -2.803 15.165 -2.198 1.00 0.00 N ATOM 949 NH2 ARG A 59 -4.774 16.198 -2.767 1.00 0.00 N ATOM 0 H ARG A 59 -4.148 7.794 -1.909 1.00 0.00 H new ATOM 0 HA ARG A 59 -5.233 9.485 0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.431 10.216 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -4.377 9.909 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -5.951 11.708 -2.165 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -5.053 11.997 -0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -3.116 12.760 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.753 12.180 -3.425 1.00 0.00 H new ATOM 0 HE ARG A 59 -5.659 13.909 -2.974 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -2.268 14.312 -2.033 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -2.356 16.076 -2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -5.755 16.141 -3.040 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -4.326 17.108 -2.662 1.00 0.00 H new ATOM 963 N ALA A 60 -7.158 8.794 -2.489 1.00 0.00 N ATOM 964 CA ALA A 60 -8.534 8.850 -2.970 1.00 0.00 C ATOM 965 C ALA A 60 -9.469 8.109 -2.021 1.00 0.00 C ATOM 966 O ALA A 60 -10.631 8.486 -1.850 1.00 0.00 O ATOM 967 CB ALA A 60 -8.631 8.273 -4.376 1.00 0.00 C ATOM 0 H ALA A 60 -6.528 8.247 -3.076 1.00 0.00 H new ATOM 0 HA ALA A 60 -8.842 9.895 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -9.664 8.323 -4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.997 8.849 -5.050 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -8.301 7.234 -4.366 1.00 0.00 H new ATOM 973 N SER A 61 -8.956 7.056 -1.398 1.00 0.00 N ATOM 974 CA SER A 61 -9.723 6.307 -0.416 1.00 0.00 C ATOM 975 C SER A 61 -9.926 7.152 0.840 1.00 0.00 C ATOM 976 O SER A 61 -10.967 7.067 1.489 1.00 0.00 O ATOM 977 CB SER A 61 -9.019 4.990 -0.080 1.00 0.00 C ATOM 978 OG SER A 61 -9.823 4.172 0.757 1.00 0.00 O ATOM 0 H SER A 61 -8.012 6.703 -1.556 1.00 0.00 H new ATOM 0 HA SER A 61 -10.701 6.069 -0.835 1.00 0.00 H new ATOM 0 HB2 SER A 61 -8.787 4.454 -1.001 1.00 0.00 H new ATOM 0 HB3 SER A 61 -8.071 5.199 0.415 1.00 0.00 H new ATOM 0 HG SER A 61 -10.702 4.045 0.343 1.00 0.00 H new ATOM 984 N LEU A 62 -8.941 7.995 1.150 1.00 0.00 N ATOM 985 CA LEU A 62 -9.032 8.911 2.286 1.00 0.00 C ATOM 986 C LEU A 62 -9.995 10.060 1.983 1.00 0.00 C ATOM 987 O LEU A 62 -10.262 10.905 2.833 1.00 0.00 O ATOM 988 CB LEU A 62 -7.647 9.470 2.641 1.00 0.00 C ATOM 989 CG LEU A 62 -6.655 8.456 3.222 1.00 0.00 C ATOM 990 CD1 LEU A 62 -5.280 9.086 3.372 1.00 0.00 C ATOM 991 CD2 LEU A 62 -7.148 7.936 4.565 1.00 0.00 C ATOM 0 H LEU A 62 -8.068 8.062 0.628 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.416 8.351 3.139 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.210 9.906 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.775 10.280 3.359 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.579 7.615 2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.587 8.353 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.922 9.414 2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.344 9.944 4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.431 7.217 4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.252 8.768 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.115 7.450 4.434 1.00 0.00 H new ATOM 1003 N MET A 63 -10.500 10.097 0.758 1.00 0.00 N ATOM 1004 CA MET A 63 -11.508 11.075 0.385 1.00 0.00 C ATOM 1005 C MET A 63 -12.887 10.431 0.395 1.00 0.00 C ATOM 1006 O MET A 63 -13.906 11.120 0.371 1.00 0.00 O ATOM 1007 CB MET A 63 -11.218 11.670 -0.994 1.00 0.00 C ATOM 1008 CG MET A 63 -9.904 12.429 -1.068 1.00 0.00 C ATOM 1009 SD MET A 63 -9.699 13.306 -2.630 1.00 0.00 S ATOM 1010 CE MET A 63 -11.017 14.518 -2.514 1.00 0.00 C ATOM 0 H MET A 63 -10.228 9.462 0.008 1.00 0.00 H new ATOM 0 HA MET A 63 -11.482 11.884 1.115 1.00 0.00 H new ATOM 0 HB2 MET A 63 -11.205 10.867 -1.731 1.00 0.00 H new ATOM 0 HB3 MET A 63 -12.031 12.342 -1.268 1.00 0.00 H new ATOM 0 HG2 MET A 63 -9.854 13.142 -0.245 1.00 0.00 H new ATOM 0 HG3 MET A 63 -9.077 11.731 -0.936 1.00 0.00 H new ATOM 0 HE1 MET A 63 -10.789 15.366 -3.159 1.00 0.00 H new ATOM 0 HE2 MET A 63 -11.957 14.065 -2.829 1.00 0.00 H new ATOM 0 HE3 MET A 63 -11.107 14.860 -1.483 1.00 0.00 H new ATOM 1020 N GLY A 64 -12.909 9.104 0.445 1.00 0.00 N ATOM 1021 CA GLY A 64 -14.164 8.378 0.483 1.00 0.00 C ATOM 1022 C GLY A 64 -14.635 7.932 -0.888 1.00 0.00 C ATOM 1023 O GLY A 64 -15.679 7.296 -1.011 1.00 0.00 O ATOM 0 H GLY A 64 -12.076 8.516 0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -14.052 7.504 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -14.929 9.009 0.936 1.00 0.00 H new ATOM 1027 N ASP A 65 -13.859 8.247 -1.921 1.00 0.00 N ATOM 1028 CA ASP A 65 -14.244 7.907 -3.290 1.00 0.00 C ATOM 1029 C ASP A 65 -13.833 6.481 -3.639 1.00 0.00 C ATOM 1030 O ASP A 65 -14.272 5.922 -4.646 1.00 0.00 O ATOM 1031 CB ASP A 65 -13.627 8.887 -4.290 1.00 0.00 C ATOM 1032 CG ASP A 65 -14.167 10.294 -4.131 1.00 0.00 C ATOM 1033 OD1 ASP A 65 -15.246 10.593 -4.691 1.00 0.00 O ATOM 1034 OD2 ASP A 65 -13.516 11.109 -3.448 1.00 0.00 O ATOM 0 H ASP A 65 -12.966 8.733 -1.839 1.00 0.00 H new ATOM 0 HA ASP A 65 -15.330 7.979 -3.352 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -12.545 8.900 -4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -13.823 8.538 -5.304 1.00 0.00 H new ATOM 1039 N VAL A 66 -12.979 5.902 -2.810 1.00 0.00 N ATOM 1040 CA VAL A 66 -12.562 4.518 -2.984 1.00 0.00 C ATOM 1041 C VAL A 66 -13.077 3.673 -1.826 1.00 0.00 C ATOM 1042 O VAL A 66 -12.636 3.828 -0.683 1.00 0.00 O ATOM 1043 CB VAL A 66 -11.024 4.389 -3.082 1.00 0.00 C ATOM 1044 CG1 VAL A 66 -10.607 2.932 -3.197 1.00 0.00 C ATOM 1045 CG2 VAL A 66 -10.496 5.189 -4.263 1.00 0.00 C ATOM 0 H VAL A 66 -12.559 6.370 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 66 -12.987 4.159 -3.921 1.00 0.00 H new ATOM 0 HB VAL A 66 -10.591 4.794 -2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -9.521 2.869 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -10.948 2.385 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -11.052 2.496 -4.091 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -9.412 5.087 -4.316 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -10.942 4.815 -5.185 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -10.755 6.240 -4.136 1.00 0.00 H new ATOM 1055 N ALA A 67 -14.018 2.790 -2.125 1.00 0.00 N ATOM 1056 CA ALA A 67 -14.667 1.987 -1.100 1.00 0.00 C ATOM 1057 C ALA A 67 -13.846 0.760 -0.723 1.00 0.00 C ATOM 1058 O ALA A 67 -13.970 -0.289 -1.353 1.00 0.00 O ATOM 1059 CB ALA A 67 -16.058 1.567 -1.550 1.00 0.00 C ATOM 0 H ALA A 67 -14.350 2.611 -3.073 1.00 0.00 H new ATOM 0 HA ALA A 67 -14.750 2.612 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -16.527 0.967 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -16.663 2.454 -1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -15.982 0.978 -2.464 1.00 0.00 H new ATOM 1065 N GLY A 68 -12.972 0.937 0.269 1.00 0.00 N ATOM 1066 CA GLY A 68 -12.294 -0.175 0.928 1.00 0.00 C ATOM 1067 C GLY A 68 -11.624 -1.170 -0.008 1.00 0.00 C ATOM 1068 O GLY A 68 -10.452 -1.014 -0.358 1.00 0.00 O ATOM 0 H GLY A 68 -12.716 1.854 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -11.540 0.229 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -13.019 -0.709 1.542 1.00 0.00 H new ATOM 1072 N GLU A 69 -12.381 -2.199 -0.385 1.00 0.00 N ATOM 1073 CA GLU A 69 -11.894 -3.323 -1.185 1.00 0.00 C ATOM 1074 C GLU A 69 -11.014 -2.882 -2.354 1.00 0.00 C ATOM 1075 O GLU A 69 -9.958 -3.472 -2.599 1.00 0.00 O ATOM 1076 CB GLU A 69 -13.088 -4.113 -1.724 1.00 0.00 C ATOM 1077 CG GLU A 69 -12.708 -5.456 -2.316 1.00 0.00 C ATOM 1078 CD GLU A 69 -12.163 -6.404 -1.273 1.00 0.00 C ATOM 1079 OE1 GLU A 69 -10.964 -6.317 -0.949 1.00 0.00 O ATOM 1080 OE2 GLU A 69 -12.940 -7.237 -0.761 1.00 0.00 O ATOM 0 H GLU A 69 -13.368 -2.277 -0.139 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.279 -3.942 -0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -13.804 -4.270 -0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -13.592 -3.519 -2.486 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.582 -5.903 -2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -11.962 -5.309 -3.097 1.00 0.00 H new ATOM 1087 N ILE A 70 -11.452 -1.847 -3.067 1.00 0.00 N ATOM 1088 CA ILE A 70 -10.738 -1.359 -4.245 1.00 0.00 C ATOM 1089 C ILE A 70 -9.289 -1.009 -3.911 1.00 0.00 C ATOM 1090 O ILE A 70 -8.364 -1.390 -4.627 1.00 0.00 O ATOM 1091 CB ILE A 70 -11.430 -0.114 -4.843 1.00 0.00 C ATOM 1092 CG1 ILE A 70 -12.901 -0.409 -5.153 1.00 0.00 C ATOM 1093 CG2 ILE A 70 -10.703 0.347 -6.101 1.00 0.00 C ATOM 1094 CD1 ILE A 70 -13.665 0.794 -5.669 1.00 0.00 C ATOM 0 H ILE A 70 -12.302 -1.328 -2.848 1.00 0.00 H new ATOM 0 HA ILE A 70 -10.752 -2.165 -4.978 1.00 0.00 H new ATOM 0 HB ILE A 70 -11.389 0.688 -4.105 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -12.955 -1.208 -5.893 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -13.387 -0.778 -4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -11.204 1.225 -6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -9.672 0.599 -5.853 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -10.713 -0.453 -6.841 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -14.699 0.511 -5.867 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -13.643 1.587 -4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -13.204 1.150 -6.590 1.00 0.00 H new ATOM 1106 N ALA A 71 -9.099 -0.304 -2.804 1.00 0.00 N ATOM 1107 CA ALA A 71 -7.774 0.145 -2.403 1.00 0.00 C ATOM 1108 C ALA A 71 -6.918 -1.024 -1.932 1.00 0.00 C ATOM 1109 O ALA A 71 -5.711 -1.050 -2.159 1.00 0.00 O ATOM 1110 CB ALA A 71 -7.881 1.202 -1.313 1.00 0.00 C ATOM 0 H ALA A 71 -9.847 -0.031 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 71 -7.288 0.587 -3.273 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -6.882 1.528 -1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -8.447 2.055 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -8.391 0.781 -0.446 1.00 0.00 H new ATOM 1116 N ARG A 72 -7.554 -2.004 -1.298 1.00 0.00 N ATOM 1117 CA ARG A 72 -6.836 -3.157 -0.762 1.00 0.00 C ATOM 1118 C ARG A 72 -6.294 -4.027 -1.890 1.00 0.00 C ATOM 1119 O ARG A 72 -5.118 -4.391 -1.899 1.00 0.00 O ATOM 1120 CB ARG A 72 -7.740 -3.997 0.149 1.00 0.00 C ATOM 1121 CG ARG A 72 -7.019 -5.195 0.752 1.00 0.00 C ATOM 1122 CD ARG A 72 -7.914 -6.000 1.679 1.00 0.00 C ATOM 1123 NE ARG A 72 -8.975 -6.706 0.960 1.00 0.00 N ATOM 1124 CZ ARG A 72 -9.326 -7.968 1.203 1.00 0.00 C ATOM 1125 NH1 ARG A 72 -8.676 -8.681 2.119 1.00 0.00 N ATOM 1126 NH2 ARG A 72 -10.324 -8.511 0.525 1.00 0.00 N ATOM 0 H ARG A 72 -8.562 -2.024 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 72 -6.001 -2.779 -0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -8.124 -3.368 0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -8.600 -4.346 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -6.657 -5.839 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -6.145 -4.850 1.304 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -7.308 -6.722 2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -8.361 -5.333 2.417 1.00 0.00 H new ATOM 0 HE ARG A 72 -9.476 -6.202 0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -7.905 -8.262 2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -8.949 -9.647 2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -10.820 -7.964 -0.179 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -10.598 -9.477 0.706 1.00 0.00 H new ATOM 1140 N THR A 73 -7.158 -4.352 -2.840 1.00 0.00 N ATOM 1141 CA THR A 73 -6.786 -5.207 -3.953 1.00 0.00 C ATOM 1142 C THR A 73 -5.730 -4.539 -4.835 1.00 0.00 C ATOM 1143 O THR A 73 -4.766 -5.176 -5.264 1.00 0.00 O ATOM 1144 CB THR A 73 -8.026 -5.572 -4.787 1.00 0.00 C ATOM 1145 OG1 THR A 73 -8.866 -4.420 -4.948 1.00 0.00 O ATOM 1146 CG2 THR A 73 -8.815 -6.692 -4.123 1.00 0.00 C ATOM 0 H THR A 73 -8.127 -4.033 -2.860 1.00 0.00 H new ATOM 0 HA THR A 73 -6.355 -6.121 -3.545 1.00 0.00 H new ATOM 0 HB THR A 73 -7.690 -5.916 -5.765 1.00 0.00 H new ATOM 0 HG1 THR A 73 -9.328 -4.232 -4.105 1.00 0.00 H new ATOM 0 HG21 THR A 73 -9.687 -6.933 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 73 -8.184 -7.575 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 73 -9.140 -6.371 -3.133 1.00 0.00 H new ATOM 1154 N ALA A 74 -5.903 -3.244 -5.070 1.00 0.00 N ATOM 1155 CA ALA A 74 -4.972 -2.485 -5.891 1.00 0.00 C ATOM 1156 C ALA A 74 -3.618 -2.327 -5.197 1.00 0.00 C ATOM 1157 O ALA A 74 -2.574 -2.336 -5.849 1.00 0.00 O ATOM 1158 CB ALA A 74 -5.561 -1.126 -6.227 1.00 0.00 C ATOM 0 H ALA A 74 -6.682 -2.698 -4.702 1.00 0.00 H new ATOM 0 HA ALA A 74 -4.807 -3.038 -6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.856 -0.566 -6.842 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -6.494 -1.259 -6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.756 -0.576 -5.306 1.00 0.00 H new ATOM 1164 N PHE A 75 -3.641 -2.191 -3.875 1.00 0.00 N ATOM 1165 CA PHE A 75 -2.412 -2.037 -3.102 1.00 0.00 C ATOM 1166 C PHE A 75 -1.544 -3.283 -3.225 1.00 0.00 C ATOM 1167 O PHE A 75 -0.328 -3.194 -3.401 1.00 0.00 O ATOM 1168 CB PHE A 75 -2.732 -1.761 -1.630 1.00 0.00 C ATOM 1169 CG PHE A 75 -1.524 -1.412 -0.808 1.00 0.00 C ATOM 1170 CD1 PHE A 75 -1.052 -0.110 -0.773 1.00 0.00 C ATOM 1171 CD2 PHE A 75 -0.859 -2.383 -0.074 1.00 0.00 C ATOM 1172 CE1 PHE A 75 0.059 0.217 -0.023 1.00 0.00 C ATOM 1173 CE2 PHE A 75 0.253 -2.060 0.679 1.00 0.00 C ATOM 1174 CZ PHE A 75 0.713 -0.758 0.703 1.00 0.00 C ATOM 0 H PHE A 75 -4.495 -2.184 -3.317 1.00 0.00 H new ATOM 0 HA PHE A 75 -1.861 -1.186 -3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.451 -0.944 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -3.212 -2.640 -1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -1.559 0.657 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -1.215 -3.403 -0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 75 0.417 1.236 -0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 75 0.762 -2.824 1.248 1.00 0.00 H new ATOM 0 HZ PHE A 75 1.583 -0.503 1.289 1.00 0.00 H new ATOM 1184 N VAL A 76 -2.178 -4.447 -3.145 1.00 0.00 N ATOM 1185 CA VAL A 76 -1.469 -5.713 -3.274 1.00 0.00 C ATOM 1186 C VAL A 76 -0.890 -5.855 -4.680 1.00 0.00 C ATOM 1187 O VAL A 76 0.201 -6.394 -4.864 1.00 0.00 O ATOM 1188 CB VAL A 76 -2.389 -6.914 -2.957 1.00 0.00 C ATOM 1189 CG1 VAL A 76 -1.642 -8.232 -3.104 1.00 0.00 C ATOM 1190 CG2 VAL A 76 -2.967 -6.787 -1.556 1.00 0.00 C ATOM 0 H VAL A 76 -3.182 -4.540 -2.991 1.00 0.00 H new ATOM 0 HA VAL A 76 -0.656 -5.712 -2.548 1.00 0.00 H new ATOM 0 HB VAL A 76 -3.208 -6.908 -3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -2.314 -9.059 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -1.279 -8.332 -4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.797 -8.250 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -3.612 -7.641 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.156 -6.761 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -3.548 -5.868 -1.484 1.00 0.00 H new ATOM 1200 N ALA A 77 -1.617 -5.341 -5.666 1.00 0.00 N ATOM 1201 CA ALA A 77 -1.163 -5.366 -7.051 1.00 0.00 C ATOM 1202 C ALA A 77 0.081 -4.498 -7.236 1.00 0.00 C ATOM 1203 O ALA A 77 0.908 -4.758 -8.107 1.00 0.00 O ATOM 1204 CB ALA A 77 -2.277 -4.910 -7.980 1.00 0.00 C ATOM 0 H ALA A 77 -2.527 -4.900 -5.530 1.00 0.00 H new ATOM 0 HA ALA A 77 -0.896 -6.392 -7.304 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -1.924 -4.934 -9.011 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -3.134 -5.575 -7.875 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -2.573 -3.893 -7.721 1.00 0.00 H new ATOM 1210 N ALA A 78 0.214 -3.471 -6.407 1.00 0.00 N ATOM 1211 CA ALA A 78 1.384 -2.607 -6.448 1.00 0.00 C ATOM 1212 C ALA A 78 2.584 -3.294 -5.802 1.00 0.00 C ATOM 1213 O ALA A 78 3.719 -3.158 -6.266 1.00 0.00 O ATOM 1214 CB ALA A 78 1.094 -1.282 -5.759 1.00 0.00 C ATOM 0 H ALA A 78 -0.474 -3.217 -5.698 1.00 0.00 H new ATOM 0 HA ALA A 78 1.625 -2.407 -7.492 1.00 0.00 H new ATOM 0 HB1 ALA A 78 1.980 -0.649 -5.800 1.00 0.00 H new ATOM 0 HB2 ALA A 78 0.268 -0.782 -6.265 1.00 0.00 H new ATOM 0 HB3 ALA A 78 0.826 -1.464 -4.718 1.00 0.00 H new ATOM 1220 N SER A 79 2.320 -4.056 -4.744 1.00 0.00 N ATOM 1221 CA SER A 79 3.367 -4.783 -4.032 1.00 0.00 C ATOM 1222 C SER A 79 3.894 -5.936 -4.893 1.00 0.00 C ATOM 1223 O SER A 79 4.908 -6.559 -4.575 1.00 0.00 O ATOM 1224 CB SER A 79 2.824 -5.311 -2.699 1.00 0.00 C ATOM 1225 OG SER A 79 3.871 -5.698 -1.824 1.00 0.00 O ATOM 0 H SER A 79 1.384 -4.186 -4.359 1.00 0.00 H new ATOM 0 HA SER A 79 4.194 -4.103 -3.827 1.00 0.00 H new ATOM 0 HB2 SER A 79 2.217 -4.541 -2.222 1.00 0.00 H new ATOM 0 HB3 SER A 79 2.170 -6.163 -2.884 1.00 0.00 H new ATOM 0 HG SER A 79 4.083 -6.644 -1.966 1.00 0.00 H new ATOM 1231 N ARG A 80 3.193 -6.204 -5.989 1.00 0.00 N ATOM 1232 CA ARG A 80 3.601 -7.224 -6.946 1.00 0.00 C ATOM 1233 C ARG A 80 4.988 -6.910 -7.506 1.00 0.00 C ATOM 1234 O ARG A 80 5.843 -7.790 -7.604 1.00 0.00 O ATOM 1235 CB ARG A 80 2.574 -7.299 -8.081 1.00 0.00 C ATOM 1236 CG ARG A 80 2.930 -8.269 -9.196 1.00 0.00 C ATOM 1237 CD ARG A 80 2.787 -9.719 -8.765 1.00 0.00 C ATOM 1238 NE ARG A 80 3.070 -10.626 -9.873 1.00 0.00 N ATOM 1239 CZ ARG A 80 2.452 -11.786 -10.081 1.00 0.00 C ATOM 1240 NH1 ARG A 80 1.568 -12.249 -9.206 1.00 0.00 N ATOM 1241 NH2 ARG A 80 2.730 -12.485 -11.173 1.00 0.00 N ATOM 0 H ARG A 80 2.329 -5.722 -6.238 1.00 0.00 H new ATOM 0 HA ARG A 80 3.649 -8.188 -6.439 1.00 0.00 H new ATOM 0 HB2 ARG A 80 1.610 -7.586 -7.662 1.00 0.00 H new ATOM 0 HB3 ARG A 80 2.452 -6.304 -8.509 1.00 0.00 H new ATOM 0 HG2 ARG A 80 2.287 -8.083 -10.056 1.00 0.00 H new ATOM 0 HG3 ARG A 80 3.955 -8.088 -9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 80 3.468 -9.925 -7.939 1.00 0.00 H new ATOM 0 HD3 ARG A 80 1.776 -9.894 -8.396 1.00 0.00 H new ATOM 0 HE ARG A 80 3.794 -10.351 -10.536 1.00 0.00 H new ATOM 0 HH11 ARG A 80 1.356 -11.714 -8.364 1.00 0.00 H new ATOM 0 HH12 ARG A 80 1.100 -13.139 -9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 80 3.412 -12.132 -11.844 1.00 0.00 H new ATOM 0 HH22 ARG A 80 2.262 -13.375 -11.342 1.00 0.00 H new ATOM 1255 N GLN A 81 5.219 -5.641 -7.834 1.00 0.00 N ATOM 1256 CA GLN A 81 6.485 -5.229 -8.434 1.00 0.00 C ATOM 1257 C GLN A 81 7.591 -5.146 -7.387 1.00 0.00 C ATOM 1258 O GLN A 81 8.765 -4.993 -7.721 1.00 0.00 O ATOM 1259 CB GLN A 81 6.338 -3.885 -9.150 1.00 0.00 C ATOM 1260 CG GLN A 81 5.371 -3.927 -10.321 1.00 0.00 C ATOM 1261 CD GLN A 81 5.456 -2.693 -11.195 1.00 0.00 C ATOM 1262 OE1 GLN A 81 5.766 -1.599 -10.725 1.00 0.00 O ATOM 1263 NE2 GLN A 81 5.186 -2.865 -12.479 1.00 0.00 N ATOM 0 H GLN A 81 4.550 -4.884 -7.695 1.00 0.00 H new ATOM 0 HA GLN A 81 6.762 -5.987 -9.167 1.00 0.00 H new ATOM 0 HB2 GLN A 81 5.998 -3.136 -8.435 1.00 0.00 H new ATOM 0 HB3 GLN A 81 7.316 -3.564 -9.508 1.00 0.00 H new ATOM 0 HG2 GLN A 81 5.577 -4.810 -10.926 1.00 0.00 H new ATOM 0 HG3 GLN A 81 4.354 -4.030 -9.943 1.00 0.00 H new ATOM 0 HE21 GLN A 81 4.933 -3.790 -12.828 1.00 0.00 H new ATOM 0 HE22 GLN A 81 5.231 -2.073 -13.120 1.00 0.00 H new ATOM 1272 N ALA A 82 7.211 -5.259 -6.119 1.00 0.00 N ATOM 1273 CA ALA A 82 8.177 -5.275 -5.030 1.00 0.00 C ATOM 1274 C ALA A 82 8.740 -6.681 -4.849 1.00 0.00 C ATOM 1275 O ALA A 82 9.632 -6.903 -4.033 1.00 0.00 O ATOM 1276 CB ALA A 82 7.541 -4.781 -3.737 1.00 0.00 C ATOM 0 H ALA A 82 6.239 -5.341 -5.821 1.00 0.00 H new ATOM 0 HA ALA A 82 8.995 -4.601 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 82 8.281 -4.801 -2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 82 7.183 -3.761 -3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.704 -5.427 -3.473 1.00 0.00 H new ATOM 1282 N HIS A 83 8.203 -7.621 -5.635 1.00 0.00 N ATOM 1283 CA HIS A 83 8.644 -9.020 -5.625 1.00 0.00 C ATOM 1284 C HIS A 83 8.334 -9.674 -4.287 1.00 0.00 C ATOM 1285 O HIS A 83 8.995 -10.631 -3.891 1.00 0.00 O ATOM 1286 CB HIS A 83 10.150 -9.143 -5.911 1.00 0.00 C ATOM 1287 CG HIS A 83 10.602 -8.445 -7.152 1.00 0.00 C ATOM 1288 ND1 HIS A 83 10.556 -9.011 -8.405 1.00 0.00 N ATOM 1289 CD2 HIS A 83 11.120 -7.210 -7.319 1.00 0.00 C ATOM 1290 CE1 HIS A 83 11.026 -8.153 -9.288 1.00 0.00 C ATOM 1291 NE2 HIS A 83 11.374 -7.051 -8.654 1.00 0.00 N ATOM 0 H HIS A 83 7.450 -7.433 -6.296 1.00 0.00 H new ATOM 0 HA HIS A 83 8.097 -9.532 -6.417 1.00 0.00 H new ATOM 0 HB2 HIS A 83 10.703 -8.742 -5.061 1.00 0.00 H new ATOM 0 HB3 HIS A 83 10.408 -10.199 -5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 83 11.301 -6.482 -6.542 1.00 0.00 H new ATOM 0 HE1 HIS A 83 11.112 -8.324 -10.351 1.00 0.00 H new ATOM 0 HE2 HIS A 83 11.768 -6.216 -9.088 1.00 0.00 H new ATOM 1300 N CYS A 84 7.309 -9.182 -3.608 1.00 0.00 N ATOM 1301 CA CYS A 84 6.979 -9.675 -2.290 1.00 0.00 C ATOM 1302 C CYS A 84 5.504 -9.440 -1.997 1.00 0.00 C ATOM 1303 O CYS A 84 5.079 -8.328 -1.681 1.00 0.00 O ATOM 1304 CB CYS A 84 7.854 -9.001 -1.230 1.00 0.00 C ATOM 1305 SG CYS A 84 7.701 -9.714 0.420 1.00 0.00 S ATOM 0 H CYS A 84 6.695 -8.443 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 84 7.173 -10.747 -2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 84 8.896 -9.061 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 84 7.596 -7.943 -1.182 1.00 0.00 H new ATOM 0 HG CYS A 84 6.876 -9.000 1.127 1.00 0.00 H new ATOM 1311 N LEU A 85 4.727 -10.487 -2.172 1.00 0.00 N ATOM 1312 CA LEU A 85 3.311 -10.464 -1.844 1.00 0.00 C ATOM 1313 C LEU A 85 3.068 -11.210 -0.539 1.00 0.00 C ATOM 1314 O LEU A 85 3.951 -11.908 -0.049 1.00 0.00 O ATOM 1315 CB LEU A 85 2.494 -11.104 -2.972 1.00 0.00 C ATOM 1316 CG LEU A 85 2.563 -10.380 -4.316 1.00 0.00 C ATOM 1317 CD1 LEU A 85 1.793 -11.151 -5.374 1.00 0.00 C ATOM 1318 CD2 LEU A 85 2.020 -8.967 -4.188 1.00 0.00 C ATOM 0 H LEU A 85 5.055 -11.378 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 85 2.995 -9.427 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 85 2.837 -12.129 -3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.451 -11.157 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 85 3.607 -10.321 -4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.852 -10.622 -6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 85 2.224 -12.146 -5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.749 -11.239 -5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 85 2.077 -8.466 -5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.981 -9.005 -3.859 1.00 0.00 H new ATOM 0 HD23 LEU A 85 2.612 -8.415 -3.458 1.00 0.00 H new ATOM 1330 N MET A 86 1.869 -11.069 0.014 1.00 0.00 N ATOM 1331 CA MET A 86 1.505 -11.776 1.239 1.00 0.00 C ATOM 1332 C MET A 86 1.475 -13.284 0.990 1.00 0.00 C ATOM 1333 O MET A 86 1.654 -14.086 1.904 1.00 0.00 O ATOM 1334 CB MET A 86 0.136 -11.294 1.740 1.00 0.00 C ATOM 1335 CG MET A 86 -0.309 -11.947 3.040 1.00 0.00 C ATOM 1336 SD MET A 86 -1.932 -11.378 3.587 1.00 0.00 S ATOM 1337 CE MET A 86 -2.960 -11.898 2.213 1.00 0.00 C ATOM 0 H MET A 86 1.133 -10.473 -0.364 1.00 0.00 H new ATOM 0 HA MET A 86 2.253 -11.563 2.002 1.00 0.00 H new ATOM 0 HB2 MET A 86 0.171 -10.214 1.881 1.00 0.00 H new ATOM 0 HB3 MET A 86 -0.611 -11.491 0.971 1.00 0.00 H new ATOM 0 HG2 MET A 86 -0.333 -13.029 2.908 1.00 0.00 H new ATOM 0 HG3 MET A 86 0.426 -11.737 3.817 1.00 0.00 H new ATOM 0 HE1 MET A 86 -4.000 -11.948 2.535 1.00 0.00 H new ATOM 0 HE2 MET A 86 -2.867 -11.181 1.397 1.00 0.00 H new ATOM 0 HE3 MET A 86 -2.639 -12.882 1.870 1.00 0.00 H new