USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 38 LYS NZ :NH3+ -130:sc= 0.713 (180deg=-0.265) USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= 0.617 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -53:sc= 0.246 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.354 F(o=-0.94,f=-0.35) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -0.179 F(o=-1.4,f=-0.18) USER MOD Single : A 29 TYR OH : rot 30:sc= 0.00936 USER MOD Single : A 30 ASN : amide:sc= -0.0105 K(o=-0.011,f=-1.4!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -26:sc= -0.103 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 44 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.15) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 46 HIS : no HD1:sc= -0.948 X(o=-0.95,f=-0.69) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.082) USER MOD Single : A 54 ASN :FLIP amide:sc=-0.00898 F(o=-1.2,f=-0.009) USER MOD Single : A 58 ASN : amide:sc= -0.0262 K(o=-0.026,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 6.678 6.732 -3.122 1.00 0.00 N ATOM 175 CA LEU A 12 6.177 7.296 -1.839 1.00 0.00 C ATOM 176 C LEU A 12 7.284 7.217 -0.774 1.00 0.00 C ATOM 177 O LEU A 12 8.124 6.342 -0.813 1.00 0.00 O ATOM 178 CB LEU A 12 4.952 6.490 -1.368 1.00 0.00 C ATOM 179 CG LEU A 12 4.070 6.112 -2.563 1.00 0.00 C ATOM 180 CD1 LEU A 12 2.742 5.543 -2.051 1.00 0.00 C ATOM 181 CD2 LEU A 12 3.795 7.353 -3.423 1.00 0.00 C ATOM 0 HA LEU A 12 5.892 8.338 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.279 5.589 -0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.375 7.077 -0.653 1.00 0.00 H new ATOM 0 HG LEU A 12 4.584 5.365 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.111 5.273 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.935 4.658 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.234 6.293 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.168 7.077 -4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.283 8.105 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.738 7.759 -3.787 1.00 0.00 H new ATOM 193 N PRO A 13 7.285 8.131 0.165 1.00 0.00 N ATOM 194 CA PRO A 13 8.305 8.164 1.256 1.00 0.00 C ATOM 195 C PRO A 13 8.215 6.954 2.191 1.00 0.00 C ATOM 196 O PRO A 13 7.236 6.236 2.221 1.00 0.00 O ATOM 197 CB PRO A 13 8.002 9.476 2.007 1.00 0.00 C ATOM 198 CG PRO A 13 6.571 9.778 1.699 1.00 0.00 C ATOM 199 CD PRO A 13 6.322 9.237 0.295 1.00 0.00 C ATOM 0 HA PRO A 13 9.319 8.122 0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.159 9.362 3.080 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.656 10.282 1.673 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.908 9.305 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.380 10.850 1.744 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.296 8.889 0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.488 10.002 -0.463 1.00 0.00 H new ATOM 207 N LYS A 14 9.250 6.732 2.947 1.00 0.00 N ATOM 208 CA LYS A 14 9.270 5.570 3.881 1.00 0.00 C ATOM 209 C LYS A 14 8.098 5.681 4.862 1.00 0.00 C ATOM 210 O LYS A 14 7.455 4.704 5.193 1.00 0.00 O ATOM 211 CB LYS A 14 10.585 5.583 4.671 1.00 0.00 C ATOM 212 CG LYS A 14 10.750 4.262 5.446 1.00 0.00 C ATOM 213 CD LYS A 14 11.403 3.210 4.540 1.00 0.00 C ATOM 214 CE LYS A 14 11.564 1.901 5.306 1.00 0.00 C ATOM 215 NZ LYS A 14 12.168 0.876 4.408 1.00 0.00 N ATOM 0 H LYS A 14 10.091 7.309 2.960 1.00 0.00 H new ATOM 0 HA LYS A 14 9.185 4.644 3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.425 5.722 3.991 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.593 6.424 5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.363 4.423 6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.779 3.907 5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.791 3.050 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.375 3.564 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.197 2.053 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.596 1.557 5.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.279 -0.018 4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.548 0.725 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.099 1.205 4.082 1.00 0.00 H new ATOM 229 N GLU A 15 7.819 6.865 5.329 1.00 0.00 N ATOM 230 CA GLU A 15 6.692 7.045 6.295 1.00 0.00 C ATOM 231 C GLU A 15 5.396 6.518 5.670 1.00 0.00 C ATOM 232 O GLU A 15 4.643 5.793 6.290 1.00 0.00 O ATOM 233 CB GLU A 15 6.530 8.537 6.599 1.00 0.00 C ATOM 234 CG GLU A 15 5.511 8.731 7.726 1.00 0.00 C ATOM 235 CD GLU A 15 6.105 8.223 9.041 1.00 0.00 C ATOM 236 OE1 GLU A 15 7.282 7.901 9.054 1.00 0.00 O ATOM 237 OE2 GLU A 15 5.371 8.160 10.013 1.00 0.00 O ATOM 0 H GLU A 15 8.321 7.719 5.085 1.00 0.00 H new ATOM 0 HA GLU A 15 6.904 6.497 7.213 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.490 8.965 6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.201 9.066 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.248 9.785 7.816 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.592 8.192 7.497 1.00 0.00 H new ATOM 244 N SER A 16 5.137 6.875 4.443 1.00 0.00 N ATOM 245 CA SER A 16 3.892 6.399 3.766 1.00 0.00 C ATOM 246 C SER A 16 3.980 4.888 3.541 1.00 0.00 C ATOM 247 O SER A 16 3.002 4.171 3.640 1.00 0.00 O ATOM 248 CB SER A 16 3.753 7.104 2.416 1.00 0.00 C ATOM 249 OG SER A 16 4.898 6.824 1.620 1.00 0.00 O ATOM 0 H SER A 16 5.734 7.477 3.876 1.00 0.00 H new ATOM 0 HA SER A 16 3.027 6.624 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.850 6.766 1.907 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.652 8.179 2.563 1.00 0.00 H new ATOM 0 HG SER A 16 5.709 7.051 2.122 1.00 0.00 H new ATOM 255 N VAL A 17 5.151 4.403 3.239 1.00 0.00 N ATOM 256 CA VAL A 17 5.328 2.937 3.001 1.00 0.00 C ATOM 257 C VAL A 17 5.020 2.173 4.289 1.00 0.00 C ATOM 258 O VAL A 17 4.357 1.155 4.280 1.00 0.00 O ATOM 259 CB VAL A 17 6.775 2.665 2.581 1.00 0.00 C ATOM 260 CG1 VAL A 17 7.023 1.154 2.532 1.00 0.00 C ATOM 261 CG2 VAL A 17 7.029 3.271 1.198 1.00 0.00 C ATOM 0 H VAL A 17 6.001 4.960 3.145 1.00 0.00 H new ATOM 0 HA VAL A 17 4.650 2.609 2.213 1.00 0.00 H new ATOM 0 HB VAL A 17 7.452 3.118 3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.054 0.964 2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.846 0.724 3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.346 0.697 1.810 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.059 3.077 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.350 2.821 0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.858 4.347 1.235 1.00 0.00 H new ATOM 271 N GLN A 18 5.505 2.657 5.396 1.00 0.00 N ATOM 272 CA GLN A 18 5.252 1.963 6.693 1.00 0.00 C ATOM 273 C GLN A 18 3.749 1.961 6.983 1.00 0.00 C ATOM 274 O GLN A 18 3.185 0.968 7.404 1.00 0.00 O ATOM 275 CB GLN A 18 5.980 2.717 7.812 1.00 0.00 C ATOM 276 CG GLN A 18 7.494 2.568 7.645 1.00 0.00 C ATOM 277 CD GLN A 18 7.892 1.105 7.866 1.00 0.00 C ATOM 278 OE1 GLN A 18 8.594 0.490 6.954 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 7.557 0.519 8.875 1.00 0.00 N flip ATOM 0 H GLN A 18 6.068 3.505 5.462 1.00 0.00 H new ATOM 0 HA GLN A 18 5.615 0.937 6.639 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.705 3.772 7.789 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.673 2.328 8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.794 2.891 6.648 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.014 3.209 8.357 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.008 1.002 9.587 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.824 -0.456 9.011 1.00 0.00 H new ATOM 288 N ILE A 19 3.096 3.067 6.756 1.00 0.00 N ATOM 289 CA ILE A 19 1.626 3.142 7.016 1.00 0.00 C ATOM 290 C ILE A 19 0.887 2.193 6.064 1.00 0.00 C ATOM 291 O ILE A 19 0.010 1.447 6.461 1.00 0.00 O ATOM 292 CB ILE A 19 1.155 4.580 6.758 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.758 5.509 7.813 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.373 4.644 6.831 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.514 6.969 7.416 1.00 0.00 C ATOM 0 H ILE A 19 3.516 3.926 6.401 1.00 0.00 H new ATOM 0 HA ILE A 19 1.417 2.855 8.047 1.00 0.00 H new ATOM 0 HB ILE A 19 1.480 4.895 5.766 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.312 5.307 8.787 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.828 5.322 7.908 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.704 5.666 6.647 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.801 3.983 6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.704 4.328 7.820 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.945 7.628 8.170 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.981 7.167 6.451 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.442 7.152 7.344 1.00 0.00 H new ATOM 307 N LEU A 20 1.240 2.223 4.811 1.00 0.00 N ATOM 308 CA LEU A 20 0.573 1.336 3.807 1.00 0.00 C ATOM 309 C LEU A 20 0.941 -0.122 4.082 1.00 0.00 C ATOM 310 O LEU A 20 0.124 -1.017 3.974 1.00 0.00 O ATOM 311 CB LEU A 20 1.045 1.725 2.407 1.00 0.00 C ATOM 312 CG LEU A 20 0.522 3.125 2.049 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.213 3.620 0.773 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.004 3.091 1.829 1.00 0.00 C ATOM 0 H LEU A 20 1.968 2.828 4.431 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.508 1.452 3.878 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.134 1.712 2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.689 0.997 1.678 1.00 0.00 H new ATOM 0 HG LEU A 20 0.743 3.803 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.841 4.613 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.290 3.666 0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.000 2.933 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.358 4.091 1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.239 2.406 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.496 2.752 2.741 1.00 0.00 H new ATOM 326 N ARG A 21 2.172 -0.364 4.428 1.00 0.00 N ATOM 327 CA ARG A 21 2.623 -1.760 4.705 1.00 0.00 C ATOM 328 C ARG A 21 1.841 -2.328 5.893 1.00 0.00 C ATOM 329 O ARG A 21 1.424 -3.470 5.889 1.00 0.00 O ATOM 330 CB ARG A 21 4.119 -1.753 5.044 1.00 0.00 C ATOM 331 CG ARG A 21 4.609 -3.191 5.243 1.00 0.00 C ATOM 332 CD ARG A 21 6.104 -3.188 5.577 1.00 0.00 C ATOM 333 NE ARG A 21 6.875 -2.706 4.396 1.00 0.00 N ATOM 334 CZ ARG A 21 8.170 -2.547 4.467 1.00 0.00 C ATOM 335 NH1 ARG A 21 8.809 -2.809 5.577 1.00 0.00 N ATOM 336 NH2 ARG A 21 8.829 -2.123 3.426 1.00 0.00 N ATOM 0 H ARG A 21 2.894 0.349 4.533 1.00 0.00 H new ATOM 0 HA ARG A 21 2.446 -2.377 3.824 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.681 -1.274 4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.294 -1.170 5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.048 -3.668 6.047 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.430 -3.774 4.340 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.294 -2.545 6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.428 -4.192 5.852 1.00 0.00 H new ATOM 0 HE ARG A 21 6.387 -2.498 3.525 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.297 -3.140 6.395 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.820 -2.683 5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.334 -1.916 2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.840 -1.998 3.479 1.00 0.00 H new ATOM 350 N ASP A 22 1.647 -1.535 6.912 1.00 0.00 N ATOM 351 CA ASP A 22 0.901 -2.025 8.109 1.00 0.00 C ATOM 352 C ASP A 22 -0.525 -2.404 7.699 1.00 0.00 C ATOM 353 O ASP A 22 -1.037 -3.439 8.078 1.00 0.00 O ATOM 354 CB ASP A 22 0.836 -0.908 9.154 1.00 0.00 C ATOM 355 CG ASP A 22 2.209 -0.719 9.798 1.00 0.00 C ATOM 356 OD1 ASP A 22 3.042 -1.596 9.643 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.406 0.303 10.437 1.00 0.00 O ATOM 0 H ASP A 22 1.972 -0.570 6.968 1.00 0.00 H new ATOM 0 HA ASP A 22 1.410 -2.895 8.524 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.513 0.022 8.686 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.097 -1.154 9.917 1.00 0.00 H new ATOM 362 N TRP A 23 -1.163 -1.571 6.924 1.00 0.00 N ATOM 363 CA TRP A 23 -2.559 -1.868 6.477 1.00 0.00 C ATOM 364 C TRP A 23 -2.553 -3.105 5.577 1.00 0.00 C ATOM 365 O TRP A 23 -3.402 -3.971 5.678 1.00 0.00 O ATOM 366 CB TRP A 23 -3.101 -0.672 5.693 1.00 0.00 C ATOM 367 CG TRP A 23 -4.475 -0.988 5.201 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.768 -1.486 3.978 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.747 -0.828 5.894 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.138 -1.653 3.879 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.786 -1.261 5.035 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.095 -0.360 7.174 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.122 -1.227 5.431 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.440 -0.325 7.576 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.451 -0.760 6.707 1.00 0.00 C ATOM 0 H TRP A 23 -0.778 -0.692 6.578 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.190 -2.054 7.346 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.124 0.214 6.328 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.444 -0.445 4.853 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.050 -1.716 3.205 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.612 -2.020 3.054 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.323 -0.026 7.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.898 -1.559 4.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.697 0.039 8.560 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.483 -0.734 7.023 1.00 0.00 H new ATOM 386 N LEU A 24 -1.601 -3.187 4.694 1.00 0.00 N ATOM 387 CA LEU A 24 -1.519 -4.361 3.776 1.00 0.00 C ATOM 388 C LEU A 24 -1.166 -5.616 4.577 1.00 0.00 C ATOM 389 O LEU A 24 -1.609 -6.709 4.276 1.00 0.00 O ATOM 390 CB LEU A 24 -0.437 -4.114 2.717 1.00 0.00 C ATOM 391 CG LEU A 24 -0.321 -5.332 1.785 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.673 -5.606 1.105 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.746 -5.058 0.720 1.00 0.00 C ATOM 0 H LEU A 24 -0.869 -2.488 4.565 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.483 -4.500 3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.682 -3.224 2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.521 -3.925 3.202 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.036 -6.206 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.581 -6.470 0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.428 -5.807 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.969 -4.735 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.830 -5.920 0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.463 -4.181 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.706 -4.878 1.204 1.00 0.00 H new ATOM 405 N TYR A 25 -0.346 -5.468 5.577 1.00 0.00 N ATOM 406 CA TYR A 25 0.075 -6.649 6.390 1.00 0.00 C ATOM 407 C TYR A 25 -1.157 -7.316 7.006 1.00 0.00 C ATOM 408 O TYR A 25 -1.331 -8.518 6.934 1.00 0.00 O ATOM 409 CB TYR A 25 1.002 -6.177 7.514 1.00 0.00 C ATOM 410 CG TYR A 25 1.379 -7.349 8.385 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.342 -8.261 7.940 1.00 0.00 C ATOM 412 CD2 TYR A 25 0.768 -7.529 9.633 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.697 -9.353 8.744 1.00 0.00 C ATOM 414 CE2 TYR A 25 1.123 -8.621 10.436 1.00 0.00 C ATOM 415 CZ TYR A 25 2.086 -9.534 9.991 1.00 0.00 C ATOM 416 OH TYR A 25 2.434 -10.611 10.780 1.00 0.00 O ATOM 0 H TYR A 25 0.055 -4.577 5.871 1.00 0.00 H new ATOM 0 HA TYR A 25 0.594 -7.364 5.751 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.898 -5.721 7.093 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.506 -5.412 8.111 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.812 -8.124 6.977 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.023 -6.826 9.976 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.442 -10.055 8.401 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.653 -8.758 11.399 1.00 0.00 H new ATOM 0 HH TYR A 25 1.917 -10.587 11.612 1.00 0.00 H new ATOM 426 N GLU A 26 -2.010 -6.540 7.612 1.00 0.00 N ATOM 427 CA GLU A 26 -3.240 -7.112 8.237 1.00 0.00 C ATOM 428 C GLU A 26 -4.218 -7.565 7.149 1.00 0.00 C ATOM 429 O GLU A 26 -4.924 -8.544 7.300 1.00 0.00 O ATOM 430 CB GLU A 26 -3.905 -6.045 9.112 1.00 0.00 C ATOM 431 CG GLU A 26 -4.119 -4.765 8.295 1.00 0.00 C ATOM 432 CD GLU A 26 -4.837 -3.721 9.151 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.508 -3.613 10.321 1.00 0.00 O ATOM 434 OE2 GLU A 26 -5.707 -3.049 8.622 1.00 0.00 O ATOM 0 H GLU A 26 -1.910 -5.529 7.703 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.967 -7.972 8.849 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.860 -6.412 9.487 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.282 -5.833 9.981 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.160 -4.374 7.956 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.707 -4.985 7.404 1.00 0.00 H new ATOM 441 N HIS A 27 -4.268 -6.853 6.053 1.00 0.00 N ATOM 442 CA HIS A 27 -5.201 -7.217 4.939 1.00 0.00 C ATOM 443 C HIS A 27 -4.395 -7.830 3.791 1.00 0.00 C ATOM 444 O HIS A 27 -4.674 -7.606 2.630 1.00 0.00 O ATOM 445 CB HIS A 27 -5.929 -5.961 4.455 1.00 0.00 C ATOM 446 CG HIS A 27 -6.880 -5.494 5.524 1.00 0.00 C ATOM 447 ND1 HIS A 27 -6.936 -4.340 6.265 1.00 0.00 N flip ATOM 448 CD2 HIS A 27 -7.952 -6.265 5.945 1.00 0.00 C flip ATOM 449 CE1 HIS A 27 -8.024 -4.392 7.132 1.00 0.00 C flip ATOM 450 NE2 HIS A 27 -8.600 -5.573 6.899 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.697 -6.026 5.878 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.936 -7.941 5.291 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.209 -5.176 4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.474 -6.174 3.535 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -6.280 -3.562 6.192 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.219 -7.244 5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.335 -3.639 7.841 1.00 0.00 H new ATOM 458 N ARG A 28 -3.402 -8.614 4.117 1.00 0.00 N ATOM 459 CA ARG A 28 -2.573 -9.262 3.057 1.00 0.00 C ATOM 460 C ARG A 28 -3.472 -10.159 2.205 1.00 0.00 C ATOM 461 O ARG A 28 -3.293 -10.288 1.009 1.00 0.00 O ATOM 462 CB ARG A 28 -1.472 -10.104 3.716 1.00 0.00 C ATOM 463 CG ARG A 28 -2.093 -11.190 4.608 1.00 0.00 C ATOM 464 CD ARG A 28 -0.976 -11.967 5.317 1.00 0.00 C ATOM 465 NE ARG A 28 -1.574 -12.995 6.219 1.00 0.00 N ATOM 466 CZ ARG A 28 -0.873 -13.522 7.192 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.363 -13.148 7.396 1.00 0.00 N ATOM 468 NH2 ARG A 28 -1.413 -14.420 7.965 1.00 0.00 N ATOM 0 H ARG A 28 -3.128 -8.835 5.074 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.112 -8.502 2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.850 -10.566 2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.822 -9.463 4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.758 -10.736 5.343 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.698 -11.868 4.006 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.330 -12.446 4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.352 -11.283 5.892 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.540 -13.291 6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.788 -12.441 6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.903 -13.563 8.156 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.379 -14.711 7.812 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.870 -14.833 8.724 1.00 0.00 H new ATOM 482 N TYR A 29 -4.448 -10.767 2.819 1.00 0.00 N ATOM 483 CA TYR A 29 -5.381 -11.650 2.061 1.00 0.00 C ATOM 484 C TYR A 29 -6.109 -10.817 1.002 1.00 0.00 C ATOM 485 O TYR A 29 -6.294 -11.241 -0.124 1.00 0.00 O ATOM 486 CB TYR A 29 -6.410 -12.242 3.031 1.00 0.00 C ATOM 487 CG TYR A 29 -5.733 -13.232 3.953 1.00 0.00 C ATOM 488 CD1 TYR A 29 -5.263 -14.449 3.446 1.00 0.00 C ATOM 489 CD2 TYR A 29 -5.572 -12.934 5.315 1.00 0.00 C ATOM 490 CE1 TYR A 29 -4.635 -15.367 4.297 1.00 0.00 C ATOM 491 CE2 TYR A 29 -4.944 -13.853 6.164 1.00 0.00 C ATOM 492 CZ TYR A 29 -4.475 -15.070 5.656 1.00 0.00 C ATOM 493 OH TYR A 29 -3.856 -15.975 6.493 1.00 0.00 O ATOM 0 H TYR A 29 -4.641 -10.691 3.818 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.823 -12.453 1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.874 -11.446 3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -7.207 -12.735 2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.385 -14.680 2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.933 -11.995 5.708 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.273 -16.306 3.904 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.821 -13.623 7.212 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.199 -16.495 5.984 1.00 0.00 H new ATOM 503 N ASN A 30 -6.518 -9.629 1.358 1.00 0.00 N ATOM 504 CA ASN A 30 -7.236 -8.748 0.385 1.00 0.00 C ATOM 505 C ASN A 30 -6.215 -7.891 -0.362 1.00 0.00 C ATOM 506 O ASN A 30 -5.866 -6.801 0.054 1.00 0.00 O ATOM 507 CB ASN A 30 -8.214 -7.853 1.148 1.00 0.00 C ATOM 508 CG ASN A 30 -9.043 -7.035 0.156 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.256 -7.452 -0.962 1.00 0.00 O ATOM 510 ND2 ASN A 30 -9.524 -5.878 0.525 1.00 0.00 N ATOM 0 H ASN A 30 -6.386 -9.226 2.286 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.789 -9.354 -0.333 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.870 -8.462 1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.668 -7.188 1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.079 -5.325 -0.128 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.344 -5.528 1.466 1.00 0.00 H new ATOM 517 N ALA A 31 -5.739 -8.379 -1.476 1.00 0.00 N ATOM 518 CA ALA A 31 -4.739 -7.616 -2.278 1.00 0.00 C ATOM 519 C ALA A 31 -5.471 -6.847 -3.375 1.00 0.00 C ATOM 520 O ALA A 31 -5.337 -7.129 -4.550 1.00 0.00 O ATOM 521 CB ALA A 31 -3.741 -8.593 -2.902 1.00 0.00 C ATOM 0 H ALA A 31 -6.003 -9.283 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.200 -6.916 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.008 -8.039 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.231 -9.146 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.272 -9.291 -3.549 1.00 0.00 H new ATOM 527 N TYR A 32 -6.240 -5.871 -2.989 1.00 0.00 N ATOM 528 CA TYR A 32 -6.991 -5.054 -3.982 1.00 0.00 C ATOM 529 C TYR A 32 -8.076 -4.234 -3.242 1.00 0.00 C ATOM 530 O TYR A 32 -9.170 -4.715 -3.012 1.00 0.00 O ATOM 531 CB TYR A 32 -7.641 -5.977 -5.037 1.00 0.00 C ATOM 532 CG TYR A 32 -8.935 -5.366 -5.525 1.00 0.00 C ATOM 533 CD1 TYR A 32 -8.912 -4.238 -6.354 1.00 0.00 C ATOM 534 CD2 TYR A 32 -10.155 -5.921 -5.130 1.00 0.00 C ATOM 535 CE1 TYR A 32 -10.110 -3.664 -6.790 1.00 0.00 C ATOM 536 CE2 TYR A 32 -11.357 -5.348 -5.569 1.00 0.00 C ATOM 537 CZ TYR A 32 -11.332 -4.219 -6.401 1.00 0.00 C ATOM 538 OH TYR A 32 -12.516 -3.656 -6.833 1.00 0.00 O ATOM 0 H TYR A 32 -6.383 -5.600 -2.016 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.309 -4.373 -4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -6.959 -6.124 -5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.832 -6.960 -4.606 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.968 -3.811 -6.657 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -10.172 -6.789 -4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -10.091 -2.792 -7.427 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -12.302 -5.776 -5.267 1.00 0.00 H new ATOM 0 HH TYR A 32 -13.271 -4.165 -6.472 1.00 0.00 H new ATOM 548 N PRO A 33 -7.788 -3.012 -2.883 1.00 0.00 N ATOM 549 CA PRO A 33 -8.760 -2.132 -2.186 1.00 0.00 C ATOM 550 C PRO A 33 -9.747 -1.466 -3.155 1.00 0.00 C ATOM 551 O PRO A 33 -9.410 -1.120 -4.271 1.00 0.00 O ATOM 552 CB PRO A 33 -7.867 -1.102 -1.490 1.00 0.00 C ATOM 553 CG PRO A 33 -6.643 -0.995 -2.356 1.00 0.00 C ATOM 554 CD PRO A 33 -6.502 -2.329 -3.099 1.00 0.00 C ATOM 0 HA PRO A 33 -9.397 -2.683 -1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.371 -0.140 -1.400 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.609 -1.422 -0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.740 -0.169 -3.061 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.759 -0.795 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.309 -2.173 -4.160 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.671 -2.915 -2.707 1.00 0.00 H new ATOM 562 N SER A 34 -10.966 -1.296 -2.728 1.00 0.00 N ATOM 563 CA SER A 34 -11.998 -0.667 -3.603 1.00 0.00 C ATOM 564 C SER A 34 -11.863 0.856 -3.587 1.00 0.00 C ATOM 565 O SER A 34 -11.117 1.427 -2.813 1.00 0.00 O ATOM 566 CB SER A 34 -13.389 -1.062 -3.103 1.00 0.00 C ATOM 567 OG SER A 34 -13.463 -0.843 -1.701 1.00 0.00 O ATOM 0 H SER A 34 -11.296 -1.568 -1.802 1.00 0.00 H new ATOM 0 HA SER A 34 -11.855 -1.017 -4.625 1.00 0.00 H new ATOM 0 HB2 SER A 34 -14.152 -0.476 -3.615 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.586 -2.110 -3.330 1.00 0.00 H new ATOM 0 HG SER A 34 -14.353 -1.093 -1.377 1.00 0.00 H new ATOM 573 N GLU A 35 -12.590 1.513 -4.448 1.00 0.00 N ATOM 574 CA GLU A 35 -12.529 3.003 -4.522 1.00 0.00 C ATOM 575 C GLU A 35 -12.778 3.602 -3.136 1.00 0.00 C ATOM 576 O GLU A 35 -12.102 4.517 -2.709 1.00 0.00 O ATOM 577 CB GLU A 35 -13.620 3.497 -5.482 1.00 0.00 C ATOM 578 CG GLU A 35 -13.339 2.988 -6.899 1.00 0.00 C ATOM 579 CD GLU A 35 -12.045 3.613 -7.424 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.639 4.626 -6.879 1.00 0.00 O ATOM 581 OE2 GLU A 35 -11.484 3.070 -8.360 1.00 0.00 O ATOM 0 H GLU A 35 -13.231 1.078 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.545 3.309 -4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.596 3.147 -5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.654 4.586 -5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.254 1.901 -6.895 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.170 3.241 -7.558 1.00 0.00 H new ATOM 588 N GLN A 36 -13.748 3.089 -2.430 1.00 0.00 N ATOM 589 CA GLN A 36 -14.048 3.624 -1.065 1.00 0.00 C ATOM 590 C GLN A 36 -12.878 3.312 -0.125 1.00 0.00 C ATOM 591 O GLN A 36 -12.469 4.132 0.678 1.00 0.00 O ATOM 592 CB GLN A 36 -15.319 2.953 -0.533 1.00 0.00 C ATOM 593 CG GLN A 36 -15.639 3.504 0.859 1.00 0.00 C ATOM 594 CD GLN A 36 -16.990 2.965 1.335 1.00 0.00 C ATOM 595 OE1 GLN A 36 -17.175 1.770 1.454 1.00 0.00 O ATOM 596 NE2 GLN A 36 -17.947 3.804 1.619 1.00 0.00 N ATOM 0 H GLN A 36 -14.347 2.323 -2.736 1.00 0.00 H new ATOM 0 HA GLN A 36 -14.193 4.703 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -16.153 3.139 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -15.181 1.873 -0.486 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -14.856 3.219 1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.661 4.593 0.832 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -17.792 4.807 1.519 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.851 3.457 1.941 1.00 0.00 H new ATOM 605 N GLU A 37 -12.342 2.128 -0.221 1.00 0.00 N ATOM 606 CA GLU A 37 -11.199 1.741 0.662 1.00 0.00 C ATOM 607 C GLU A 37 -9.973 2.583 0.306 1.00 0.00 C ATOM 608 O GLU A 37 -9.222 3.010 1.161 1.00 0.00 O ATOM 609 CB GLU A 37 -10.876 0.259 0.447 1.00 0.00 C ATOM 610 CG GLU A 37 -9.764 -0.162 1.409 1.00 0.00 C ATOM 611 CD GLU A 37 -9.511 -1.666 1.280 1.00 0.00 C ATOM 612 OE1 GLU A 37 -10.331 -2.337 0.677 1.00 0.00 O ATOM 613 OE2 GLU A 37 -8.499 -2.120 1.789 1.00 0.00 O ATOM 0 H GLU A 37 -12.645 1.406 -0.875 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.467 1.912 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.766 -0.347 0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.564 0.089 -0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.851 0.390 1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.044 0.083 2.433 1.00 0.00 H new ATOM 620 N LYS A 38 -9.778 2.832 -0.958 1.00 0.00 N ATOM 621 CA LYS A 38 -8.611 3.654 -1.397 1.00 0.00 C ATOM 622 C LYS A 38 -8.746 5.070 -0.835 1.00 0.00 C ATOM 623 O LYS A 38 -7.782 5.684 -0.422 1.00 0.00 O ATOM 624 CB LYS A 38 -8.587 3.717 -2.925 1.00 0.00 C ATOM 625 CG LYS A 38 -8.156 2.360 -3.488 1.00 0.00 C ATOM 626 CD LYS A 38 -8.248 2.377 -5.022 1.00 0.00 C ATOM 627 CE LYS A 38 -7.060 3.143 -5.615 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.007 2.918 -7.086 1.00 0.00 N ATOM 0 H LYS A 38 -10.379 2.500 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.688 3.204 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.574 3.982 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.899 4.495 -3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.135 2.136 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.791 1.571 -3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.259 1.356 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.183 2.844 -5.332 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.158 4.208 -5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.131 2.810 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.045 2.634 -7.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.677 2.166 -7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.263 3.796 -7.581 1.00 0.00 H new ATOM 642 N ALA A 39 -9.942 5.591 -0.823 1.00 0.00 N ATOM 643 CA ALA A 39 -10.160 6.970 -0.295 1.00 0.00 C ATOM 644 C ALA A 39 -9.715 7.027 1.165 1.00 0.00 C ATOM 645 O ALA A 39 -9.046 7.949 1.591 1.00 0.00 O ATOM 646 CB ALA A 39 -11.649 7.307 -0.375 1.00 0.00 C ATOM 0 H ALA A 39 -10.782 5.120 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.585 7.684 -0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.815 8.313 0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.978 7.256 -1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.216 6.592 0.221 1.00 0.00 H new ATOM 652 N LEU A 40 -10.083 6.045 1.932 1.00 0.00 N ATOM 653 CA LEU A 40 -9.686 6.034 3.369 1.00 0.00 C ATOM 654 C LEU A 40 -8.163 5.947 3.480 1.00 0.00 C ATOM 655 O LEU A 40 -7.538 6.647 4.254 1.00 0.00 O ATOM 656 CB LEU A 40 -10.316 4.815 4.048 1.00 0.00 C ATOM 657 CG LEU A 40 -9.895 4.758 5.543 1.00 0.00 C ATOM 658 CD1 LEU A 40 -11.099 4.365 6.410 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.774 3.720 5.738 1.00 0.00 C ATOM 0 H LEU A 40 -10.642 5.247 1.629 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.030 6.948 3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.402 4.867 3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.003 3.903 3.539 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.534 5.742 5.841 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.797 4.327 7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.892 5.103 6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.465 3.385 6.102 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.486 3.688 6.789 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.130 2.737 5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.911 3.999 5.134 1.00 0.00 H new ATOM 671 N LEU A 41 -7.567 5.086 2.707 1.00 0.00 N ATOM 672 CA LEU A 41 -6.082 4.928 2.744 1.00 0.00 C ATOM 673 C LEU A 41 -5.421 6.208 2.233 1.00 0.00 C ATOM 674 O LEU A 41 -4.418 6.659 2.754 1.00 0.00 O ATOM 675 CB LEU A 41 -5.682 3.753 1.848 1.00 0.00 C ATOM 676 CG LEU A 41 -6.208 2.443 2.452 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.987 1.294 1.460 1.00 0.00 C ATOM 678 CD2 LEU A 41 -5.482 2.134 3.778 1.00 0.00 C ATOM 0 H LEU A 41 -8.047 4.478 2.044 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.757 4.738 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.088 3.892 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.597 3.710 1.750 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.274 2.550 2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.361 0.365 1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.521 1.505 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.922 1.194 1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.866 1.202 4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.412 2.035 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.655 2.946 4.485 1.00 0.00 H new ATOM 690 N SER A 42 -5.975 6.791 1.208 1.00 0.00 N ATOM 691 CA SER A 42 -5.388 8.045 0.644 1.00 0.00 C ATOM 692 C SER A 42 -5.419 9.144 1.704 1.00 0.00 C ATOM 693 O SER A 42 -4.494 9.923 1.839 1.00 0.00 O ATOM 694 CB SER A 42 -6.211 8.483 -0.570 1.00 0.00 C ATOM 695 OG SER A 42 -7.560 8.708 -0.172 1.00 0.00 O ATOM 0 H SER A 42 -6.812 6.454 0.732 1.00 0.00 H new ATOM 0 HA SER A 42 -4.356 7.864 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.791 9.393 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.172 7.717 -1.345 1.00 0.00 H new ATOM 0 HG SER A 42 -7.763 8.165 0.618 1.00 0.00 H new ATOM 701 N GLN A 43 -6.479 9.208 2.459 1.00 0.00 N ATOM 702 CA GLN A 43 -6.590 10.250 3.525 1.00 0.00 C ATOM 703 C GLN A 43 -5.579 9.950 4.634 1.00 0.00 C ATOM 704 O GLN A 43 -4.998 10.838 5.226 1.00 0.00 O ATOM 705 CB GLN A 43 -8.004 10.227 4.109 1.00 0.00 C ATOM 706 CG GLN A 43 -8.156 11.368 5.117 1.00 0.00 C ATOM 707 CD GLN A 43 -9.572 11.359 5.700 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.106 10.317 6.019 1.00 0.00 O ATOM 709 NE2 GLN A 43 -10.202 12.491 5.858 1.00 0.00 N ATOM 0 H GLN A 43 -7.280 8.581 2.385 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.385 11.232 3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.740 10.331 3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.193 9.270 4.595 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.423 11.260 5.916 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.959 12.324 4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.753 13.367 5.590 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.144 12.500 6.250 1.00 0.00 H new ATOM 718 N GLN A 44 -5.375 8.693 4.918 1.00 0.00 N ATOM 719 CA GLN A 44 -4.409 8.307 5.992 1.00 0.00 C ATOM 720 C GLN A 44 -3.003 8.737 5.580 1.00 0.00 C ATOM 721 O GLN A 44 -2.213 9.191 6.386 1.00 0.00 O ATOM 722 CB GLN A 44 -4.432 6.789 6.168 1.00 0.00 C ATOM 723 CG GLN A 44 -3.628 6.401 7.411 1.00 0.00 C ATOM 724 CD GLN A 44 -4.371 6.868 8.664 1.00 0.00 C ATOM 725 OE1 GLN A 44 -3.909 7.742 9.369 1.00 0.00 O ATOM 726 NE2 GLN A 44 -5.514 6.317 8.973 1.00 0.00 N ATOM 0 H GLN A 44 -5.836 7.912 4.452 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.687 8.793 6.927 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.460 6.440 6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.013 6.305 5.286 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.484 5.321 7.442 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.637 6.854 7.373 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.903 5.583 8.381 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.018 6.621 9.806 1.00 0.00 H new ATOM 735 N THR A 45 -2.685 8.599 4.321 1.00 0.00 N ATOM 736 CA THR A 45 -1.330 8.997 3.832 1.00 0.00 C ATOM 737 C THR A 45 -1.420 10.386 3.198 1.00 0.00 C ATOM 738 O THR A 45 -0.423 10.998 2.872 1.00 0.00 O ATOM 739 CB THR A 45 -0.855 7.978 2.789 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.902 7.715 1.864 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.459 6.677 3.493 1.00 0.00 C ATOM 0 H THR A 45 -3.308 8.226 3.605 1.00 0.00 H new ATOM 0 HA THR A 45 -0.622 9.021 4.660 1.00 0.00 H new ATOM 0 HB THR A 45 0.005 8.382 2.255 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.595 7.065 1.198 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.121 5.951 2.753 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.346 6.876 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.320 6.276 4.028 1.00 0.00 H new ATOM 749 N HIS A 46 -2.618 10.883 3.031 1.00 0.00 N ATOM 750 CA HIS A 46 -2.806 12.238 2.426 1.00 0.00 C ATOM 751 C HIS A 46 -2.320 12.214 0.975 1.00 0.00 C ATOM 752 O HIS A 46 -2.273 13.228 0.301 1.00 0.00 O ATOM 753 CB HIS A 46 -2.009 13.272 3.233 1.00 0.00 C ATOM 754 CG HIS A 46 -2.149 12.968 4.702 1.00 0.00 C ATOM 755 ND1 HIS A 46 -3.307 13.253 5.411 1.00 0.00 N ATOM 756 CD2 HIS A 46 -1.286 12.402 5.608 1.00 0.00 C ATOM 757 CE1 HIS A 46 -3.109 12.862 6.684 1.00 0.00 C ATOM 758 NE2 HIS A 46 -1.895 12.338 6.858 1.00 0.00 N ATOM 0 H HIS A 46 -3.481 10.405 3.289 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.861 12.510 2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -0.959 13.247 2.943 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.374 14.277 3.021 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.287 12.059 5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.844 12.961 7.469 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -1.498 11.969 7.722 1.00 0.00 H new ATOM 766 N LEU A 47 -1.957 11.060 0.493 1.00 0.00 N ATOM 767 CA LEU A 47 -1.464 10.940 -0.914 1.00 0.00 C ATOM 768 C LEU A 47 -2.640 10.773 -1.878 1.00 0.00 C ATOM 769 O LEU A 47 -3.737 10.414 -1.496 1.00 0.00 O ATOM 770 CB LEU A 47 -0.535 9.729 -1.022 1.00 0.00 C ATOM 771 CG LEU A 47 0.730 9.974 -0.184 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.574 8.695 -0.149 1.00 0.00 C ATOM 773 CD2 LEU A 47 1.560 11.125 -0.791 1.00 0.00 C ATOM 0 H LEU A 47 -1.979 10.184 1.015 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.921 11.847 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.047 8.833 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.266 9.556 -2.064 1.00 0.00 H new ATOM 0 HG LEU A 47 0.436 10.249 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.471 8.867 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.993 7.888 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.858 8.419 -1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.453 11.287 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.852 10.866 -1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.962 12.036 -0.807 1.00 0.00 H new ATOM 785 N SER A 48 -2.406 11.048 -3.132 1.00 0.00 N ATOM 786 CA SER A 48 -3.486 10.931 -4.153 1.00 0.00 C ATOM 787 C SER A 48 -3.784 9.458 -4.441 1.00 0.00 C ATOM 788 O SER A 48 -2.953 8.589 -4.255 1.00 0.00 O ATOM 789 CB SER A 48 -3.041 11.621 -5.446 1.00 0.00 C ATOM 790 OG SER A 48 -2.544 12.918 -5.140 1.00 0.00 O ATOM 0 H SER A 48 -1.503 11.352 -3.497 1.00 0.00 H new ATOM 0 HA SER A 48 -4.388 11.408 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.269 11.031 -5.940 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.879 11.694 -6.139 1.00 0.00 H new ATOM 0 HG SER A 48 -2.257 13.361 -5.965 1.00 0.00 H new ATOM 796 N THR A 49 -4.974 9.182 -4.899 1.00 0.00 N ATOM 797 CA THR A 49 -5.354 7.774 -5.211 1.00 0.00 C ATOM 798 C THR A 49 -4.483 7.254 -6.353 1.00 0.00 C ATOM 799 O THR A 49 -4.105 6.098 -6.390 1.00 0.00 O ATOM 800 CB THR A 49 -6.826 7.738 -5.644 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.049 8.713 -6.656 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.723 8.030 -4.441 1.00 0.00 C ATOM 0 H THR A 49 -5.703 9.874 -5.072 1.00 0.00 H new ATOM 0 HA THR A 49 -5.210 7.150 -4.329 1.00 0.00 H new ATOM 0 HB THR A 49 -7.063 6.749 -6.037 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.989 8.688 -6.933 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.768 8.004 -4.751 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.554 7.278 -3.670 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.487 9.017 -4.043 1.00 0.00 H new ATOM 810 N LEU A 50 -4.159 8.106 -7.283 1.00 0.00 N ATOM 811 CA LEU A 50 -3.307 7.679 -8.429 1.00 0.00 C ATOM 812 C LEU A 50 -1.930 7.261 -7.907 1.00 0.00 C ATOM 813 O LEU A 50 -1.359 6.273 -8.332 1.00 0.00 O ATOM 814 CB LEU A 50 -3.144 8.854 -9.401 1.00 0.00 C ATOM 815 CG LEU A 50 -2.196 8.468 -10.548 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.714 7.205 -11.254 1.00 0.00 C ATOM 817 CD2 LEU A 50 -2.119 9.624 -11.551 1.00 0.00 C ATOM 0 H LEU A 50 -4.448 9.084 -7.300 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.775 6.839 -8.942 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.116 9.140 -9.804 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.751 9.722 -8.871 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.204 8.266 -10.144 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.037 6.938 -12.065 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.765 6.384 -10.539 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.708 7.396 -11.659 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.448 9.354 -12.366 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.113 9.825 -11.951 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.742 10.516 -11.050 1.00 0.00 H new ATOM 829 N GLN A 51 -1.393 8.017 -6.993 1.00 0.00 N ATOM 830 CA GLN A 51 -0.050 7.689 -6.431 1.00 0.00 C ATOM 831 C GLN A 51 -0.136 6.385 -5.633 1.00 0.00 C ATOM 832 O GLN A 51 0.733 5.537 -5.703 1.00 0.00 O ATOM 833 CB GLN A 51 0.394 8.824 -5.503 1.00 0.00 C ATOM 834 CG GLN A 51 0.729 10.067 -6.330 1.00 0.00 C ATOM 835 CD GLN A 51 2.083 9.880 -7.018 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.188 9.998 -8.222 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.131 9.587 -6.296 1.00 0.00 N ATOM 0 H GLN A 51 -1.828 8.855 -6.607 1.00 0.00 H new ATOM 0 HA GLN A 51 0.669 7.571 -7.241 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.397 9.053 -4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.265 8.514 -4.925 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.047 10.240 -7.075 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.755 10.947 -5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.042 9.488 -5.285 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.038 9.457 -6.743 1.00 0.00 H new ATOM 846 N VAL A 52 -1.186 6.227 -4.876 1.00 0.00 N ATOM 847 CA VAL A 52 -1.357 4.984 -4.064 1.00 0.00 C ATOM 848 C VAL A 52 -1.569 3.788 -4.997 1.00 0.00 C ATOM 849 O VAL A 52 -1.019 2.723 -4.801 1.00 0.00 O ATOM 850 CB VAL A 52 -2.573 5.140 -3.149 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.858 3.813 -2.439 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.289 6.223 -2.106 1.00 0.00 C ATOM 0 H VAL A 52 -1.939 6.909 -4.783 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.465 4.818 -3.460 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.440 5.424 -3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.725 3.927 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.061 3.040 -3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.992 3.526 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.155 6.335 -1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.421 5.937 -1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.089 7.169 -2.609 1.00 0.00 H new ATOM 862 N CYS A 53 -2.376 3.962 -6.007 1.00 0.00 N ATOM 863 CA CYS A 53 -2.648 2.845 -6.959 1.00 0.00 C ATOM 864 C CYS A 53 -1.335 2.355 -7.576 1.00 0.00 C ATOM 865 O CYS A 53 -1.064 1.171 -7.641 1.00 0.00 O ATOM 866 CB CYS A 53 -3.566 3.352 -8.078 1.00 0.00 C ATOM 867 SG CYS A 53 -4.373 1.945 -8.879 1.00 0.00 S ATOM 0 H CYS A 53 -2.862 4.834 -6.216 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.125 2.024 -6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.315 4.030 -7.669 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.988 3.918 -8.809 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.153 2.374 -9.826 1.00 0.00 H new ATOM 873 N ASN A 54 -0.523 3.265 -8.036 1.00 0.00 N ATOM 874 CA ASN A 54 0.773 2.869 -8.667 1.00 0.00 C ATOM 875 C ASN A 54 1.668 2.189 -7.626 1.00 0.00 C ATOM 876 O ASN A 54 2.279 1.168 -7.881 1.00 0.00 O ATOM 877 CB ASN A 54 1.474 4.132 -9.180 1.00 0.00 C ATOM 878 CG ASN A 54 0.663 4.752 -10.322 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.132 3.998 -11.032 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.758 5.937 -10.575 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.699 4.269 -8.003 1.00 0.00 H new ATOM 0 HA ASN A 54 0.586 2.178 -9.489 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.585 4.852 -8.369 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.477 3.886 -9.527 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.378 6.528 -10.022 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.217 6.340 -11.340 1.00 0.00 H new ATOM 887 N TRP A 55 1.744 2.753 -6.455 1.00 0.00 N ATOM 888 CA TRP A 55 2.593 2.157 -5.380 1.00 0.00 C ATOM 889 C TRP A 55 2.012 0.801 -4.960 1.00 0.00 C ATOM 890 O TRP A 55 2.730 -0.139 -4.685 1.00 0.00 O ATOM 891 CB TRP A 55 2.613 3.096 -4.172 1.00 0.00 C ATOM 892 CG TRP A 55 3.338 2.437 -3.041 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.659 2.566 -2.784 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.809 1.538 -2.025 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.972 1.812 -1.669 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.866 1.157 -1.165 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.526 1.023 -1.765 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.660 0.295 -0.088 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.314 0.156 -0.682 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.379 -0.207 0.154 1.00 0.00 C ATOM 0 H TRP A 55 1.252 3.607 -6.191 1.00 0.00 H new ATOM 0 HA TRP A 55 3.608 2.017 -5.753 1.00 0.00 H new ATOM 0 HB2 TRP A 55 3.102 4.034 -4.435 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.594 3.341 -3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.355 3.161 -3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.907 1.747 -1.267 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.699 1.297 -2.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.484 0.018 0.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.325 -0.234 -0.492 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.209 -0.875 0.985 1.00 0.00 H new ATOM 911 N PHE A 56 0.715 0.711 -4.895 1.00 0.00 N ATOM 912 CA PHE A 56 0.062 -0.566 -4.479 1.00 0.00 C ATOM 913 C PHE A 56 0.466 -1.690 -5.435 1.00 0.00 C ATOM 914 O PHE A 56 0.765 -2.797 -5.024 1.00 0.00 O ATOM 915 CB PHE A 56 -1.459 -0.392 -4.519 1.00 0.00 C ATOM 916 CG PHE A 56 -2.123 -1.664 -4.043 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.065 -2.014 -2.689 1.00 0.00 C ATOM 918 CD2 PHE A 56 -2.793 -2.494 -4.952 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.678 -3.190 -2.242 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.405 -3.671 -4.504 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.345 -4.019 -3.151 1.00 0.00 C ATOM 0 H PHE A 56 0.071 1.472 -5.113 1.00 0.00 H new ATOM 0 HA PHE A 56 0.379 -0.821 -3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.757 0.445 -3.888 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -1.783 -0.157 -5.533 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.547 -1.376 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.837 -2.226 -5.997 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.636 -3.458 -1.196 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -3.923 -4.310 -5.203 1.00 0.00 H new ATOM 0 HZ PHE A 56 -3.814 -4.929 -2.807 1.00 0.00 H new ATOM 931 N ILE A 57 0.464 -1.418 -6.709 1.00 0.00 N ATOM 932 CA ILE A 57 0.833 -2.471 -7.703 1.00 0.00 C ATOM 933 C ILE A 57 2.285 -2.909 -7.478 1.00 0.00 C ATOM 934 O ILE A 57 2.595 -4.084 -7.452 1.00 0.00 O ATOM 935 CB ILE A 57 0.698 -1.883 -9.114 1.00 0.00 C ATOM 936 CG1 ILE A 57 -0.778 -1.598 -9.407 1.00 0.00 C ATOM 937 CG2 ILE A 57 1.241 -2.879 -10.143 1.00 0.00 C ATOM 938 CD1 ILE A 57 -0.903 -0.765 -10.686 1.00 0.00 C ATOM 0 H ILE A 57 0.223 -0.511 -7.109 1.00 0.00 H new ATOM 0 HA ILE A 57 0.175 -3.333 -7.587 1.00 0.00 H new ATOM 0 HB ILE A 57 1.268 -0.956 -9.176 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.323 -2.535 -9.518 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.228 -1.065 -8.570 1.00 0.00 H new ATOM 0 HG21 ILE A 57 1.143 -2.458 -11.144 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.292 -3.080 -9.935 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.675 -3.808 -10.084 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.955 -0.566 -10.889 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.373 0.179 -10.559 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -0.470 -1.315 -11.522 1.00 0.00 H new ATOM 950 N ASN A 58 3.176 -1.971 -7.313 1.00 0.00 N ATOM 951 CA ASN A 58 4.612 -2.326 -7.088 1.00 0.00 C ATOM 952 C ASN A 58 4.778 -2.958 -5.699 1.00 0.00 C ATOM 953 O ASN A 58 5.472 -3.944 -5.519 1.00 0.00 O ATOM 954 CB ASN A 58 5.455 -1.052 -7.171 1.00 0.00 C ATOM 955 CG ASN A 58 6.923 -1.392 -6.911 1.00 0.00 C ATOM 956 OD1 ASN A 58 7.362 -2.490 -7.184 1.00 0.00 O ATOM 957 ND2 ASN A 58 7.707 -0.486 -6.389 1.00 0.00 N ATOM 0 H ASN A 58 2.975 -0.971 -7.324 1.00 0.00 H new ATOM 0 HA ASN A 58 4.937 -3.039 -7.846 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.346 -0.595 -8.154 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.105 -0.323 -6.440 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.688 -0.702 -6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.338 0.437 -6.160 1.00 0.00 H new ATOM 964 N ALA A 59 4.137 -2.388 -4.715 1.00 0.00 N ATOM 965 CA ALA A 59 4.244 -2.928 -3.324 1.00 0.00 C ATOM 966 C ALA A 59 3.633 -4.327 -3.277 1.00 0.00 C ATOM 967 O ALA A 59 4.104 -5.198 -2.581 1.00 0.00 O ATOM 968 CB ALA A 59 3.487 -2.003 -2.367 1.00 0.00 C ATOM 0 H ALA A 59 3.540 -1.567 -4.813 1.00 0.00 H new ATOM 0 HA ALA A 59 5.291 -2.981 -3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.561 -2.391 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.922 -1.004 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.439 -1.954 -2.661 1.00 0.00 H new ATOM 974 N ARG A 60 2.579 -4.538 -4.012 1.00 0.00 N ATOM 975 CA ARG A 60 1.921 -5.878 -4.022 1.00 0.00 C ATOM 976 C ARG A 60 2.856 -6.910 -4.665 1.00 0.00 C ATOM 977 O ARG A 60 2.988 -8.027 -4.202 1.00 0.00 O ATOM 978 CB ARG A 60 0.626 -5.797 -4.839 1.00 0.00 C ATOM 979 CG ARG A 60 -0.100 -7.147 -4.795 1.00 0.00 C ATOM 980 CD ARG A 60 -1.414 -7.061 -5.582 1.00 0.00 C ATOM 981 NE ARG A 60 -1.121 -6.824 -7.024 1.00 0.00 N ATOM 982 CZ ARG A 60 -2.094 -6.618 -7.875 1.00 0.00 C ATOM 983 NH1 ARG A 60 -3.337 -6.617 -7.471 1.00 0.00 N ATOM 984 NH2 ARG A 60 -1.821 -6.415 -9.133 1.00 0.00 N ATOM 0 H ARG A 60 2.141 -3.838 -4.610 1.00 0.00 H new ATOM 0 HA ARG A 60 1.698 -6.179 -2.998 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.018 -5.014 -4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.852 -5.529 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.536 -7.925 -5.217 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.303 -7.427 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.981 -7.984 -5.463 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.032 -6.254 -5.189 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.155 -6.822 -7.350 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.554 -6.777 -6.487 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.090 -6.456 -8.139 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.852 -6.417 -9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.576 -6.254 -9.799 1.00 0.00 H new ATOM 998 N ARG A 61 3.495 -6.539 -5.737 1.00 0.00 N ATOM 999 CA ARG A 61 4.410 -7.490 -6.437 1.00 0.00 C ATOM 1000 C ARG A 61 5.657 -7.741 -5.595 1.00 0.00 C ATOM 1001 O ARG A 61 6.388 -8.681 -5.831 1.00 0.00 O ATOM 1002 CB ARG A 61 4.823 -6.896 -7.782 1.00 0.00 C ATOM 1003 CG ARG A 61 3.622 -6.901 -8.731 1.00 0.00 C ATOM 1004 CD ARG A 61 4.021 -6.258 -10.061 1.00 0.00 C ATOM 1005 NE ARG A 61 2.840 -6.221 -10.975 1.00 0.00 N ATOM 1006 CZ ARG A 61 2.564 -7.234 -11.755 1.00 0.00 C ATOM 1007 NH1 ARG A 61 3.312 -8.306 -11.737 1.00 0.00 N ATOM 1008 NH2 ARG A 61 1.535 -7.175 -12.552 1.00 0.00 N ATOM 0 H ARG A 61 3.425 -5.615 -6.163 1.00 0.00 H new ATOM 0 HA ARG A 61 3.888 -8.435 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.188 -5.878 -7.646 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.642 -7.474 -8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.280 -7.923 -8.897 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.791 -6.355 -8.286 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.393 -5.248 -9.891 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.832 -6.823 -10.521 1.00 0.00 H new ATOM 0 HE ARG A 61 2.241 -5.395 -10.991 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.117 -8.356 -11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.091 -9.092 -12.348 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.948 -6.341 -12.566 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.316 -7.963 -13.162 1.00 0.00 H new ATOM 1022 N ARG A 62 5.918 -6.903 -4.624 1.00 0.00 N ATOM 1023 CA ARG A 62 7.133 -7.095 -3.766 1.00 0.00 C ATOM 1024 C ARG A 62 6.727 -7.577 -2.364 1.00 0.00 C ATOM 1025 O ARG A 62 7.468 -8.277 -1.700 1.00 0.00 O ATOM 1026 CB ARG A 62 7.873 -5.759 -3.640 1.00 0.00 C ATOM 1027 CG ARG A 62 9.172 -5.956 -2.840 1.00 0.00 C ATOM 1028 CD ARG A 62 10.120 -6.909 -3.591 1.00 0.00 C ATOM 1029 NE ARG A 62 9.858 -8.310 -3.146 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.598 -9.297 -3.578 1.00 0.00 C ATOM 1031 NH1 ARG A 62 11.579 -9.068 -4.410 1.00 0.00 N ATOM 1032 NH2 ARG A 62 10.354 -10.513 -3.181 1.00 0.00 N ATOM 0 H ARG A 62 5.344 -6.094 -4.386 1.00 0.00 H new ATOM 0 HA ARG A 62 7.778 -7.843 -4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.101 -5.364 -4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.237 -5.026 -3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.661 -4.994 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.943 -6.361 -1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.967 -6.821 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.158 -6.640 -3.394 1.00 0.00 H new ATOM 0 HE ARG A 62 9.093 -8.499 -2.498 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.769 -8.117 -4.724 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.154 -9.841 -4.745 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.586 -10.694 -2.534 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.930 -11.285 -3.517 1.00 0.00 H new ATOM 1046 N LEU A 63 5.575 -7.182 -1.896 1.00 0.00 N ATOM 1047 CA LEU A 63 5.132 -7.584 -0.516 1.00 0.00 C ATOM 1048 C LEU A 63 4.248 -8.837 -0.561 1.00 0.00 C ATOM 1049 O LEU A 63 4.357 -9.715 0.274 1.00 0.00 O ATOM 1050 CB LEU A 63 4.326 -6.438 0.094 1.00 0.00 C ATOM 1051 CG LEU A 63 5.219 -5.199 0.251 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.371 -4.016 0.733 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.347 -5.479 1.264 1.00 0.00 C ATOM 0 H LEU A 63 4.914 -6.596 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 63 6.016 -7.803 0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.472 -6.204 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.929 -6.737 1.064 1.00 0.00 H new ATOM 0 HG LEU A 63 5.666 -4.958 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.004 -3.136 0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.588 -3.809 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.917 -4.261 1.693 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.973 -4.592 1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.913 -5.730 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.954 -6.313 0.911 1.00 0.00 H new ATOM 1065 N LEU A 64 3.367 -8.921 -1.517 1.00 0.00 N ATOM 1066 CA LEU A 64 2.469 -10.109 -1.613 1.00 0.00 C ATOM 1067 C LEU A 64 3.286 -11.414 -1.619 1.00 0.00 C ATOM 1068 O LEU A 64 2.982 -12.323 -0.869 1.00 0.00 O ATOM 1069 CB LEU A 64 1.613 -10.021 -2.887 1.00 0.00 C ATOM 1070 CG LEU A 64 0.434 -11.009 -2.800 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.744 -10.343 -2.081 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.003 -11.421 -4.215 1.00 0.00 C ATOM 0 H LEU A 64 3.228 -8.216 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 64 1.815 -10.116 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.238 -9.005 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.223 -10.247 -3.761 1.00 0.00 H new ATOM 0 HG LEU A 64 0.749 -11.893 -2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.577 -11.044 -2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.440 -10.054 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.055 -9.457 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.837 -12.120 -4.149 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.313 -10.537 -4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.831 -11.899 -4.729 1.00 0.00 H new ATOM 1084 N PRO A 65 4.303 -11.531 -2.454 1.00 0.00 N ATOM 1085 CA PRO A 65 5.130 -12.775 -2.506 1.00 0.00 C ATOM 1086 C PRO A 65 5.764 -13.100 -1.149 1.00 0.00 C ATOM 1087 O PRO A 65 5.875 -14.247 -0.755 1.00 0.00 O ATOM 1088 CB PRO A 65 6.216 -12.460 -3.558 1.00 0.00 C ATOM 1089 CG PRO A 65 6.211 -10.972 -3.709 1.00 0.00 C ATOM 1090 CD PRO A 65 4.791 -10.524 -3.418 1.00 0.00 C ATOM 0 HA PRO A 65 4.532 -13.650 -2.760 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.193 -12.818 -3.232 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.997 -12.951 -4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.915 -10.508 -3.018 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.513 -10.681 -4.715 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.766 -9.519 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.183 -10.506 -4.322 1.00 0.00 H new