USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 45 CYS SG : rot 139:sc= 2.27 USER MOD Set 1.2: A 48 CYS SG : rot -55:sc= -0.0204 USER MOD Set 1.3: A 68 CYS SG : rot -136:sc= -0.913 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -9.48! C(o=-8.1!,f=-11!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.63,f=-0.63) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.632 USER MOD Set 3.1: A 18 CYS SG : rot 154:sc= 0.815 USER MOD Set 3.2: A 21 CYS SG : rot -45:sc= 0.186 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -1.38 K(o=-0.71,f=-1.7!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -0.336 USER MOD Single : A 24 HIS : no HD1:sc= -0.232 X(o=-0.23,f=0.038) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= -1.55! USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.0125 X(o=-0.013,f=-0.063) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.76 F(o=-3.6!,f=-1.8) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0392 K(o=-0.039,f=-1.6!) USER MOD Single : A 60 HIS :FLIP no HE2:sc= -4.34! C(o=-5!,f=-4.3!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -0.0566 X(o=-0.057,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.632 8.267 -4.520 1.00 0.00 N ATOM 167 CA ASP A 16 8.089 8.388 -3.141 1.00 0.00 C ATOM 168 C ASP A 16 6.997 8.981 -2.256 1.00 0.00 C ATOM 169 O ASP A 16 7.267 9.826 -1.401 1.00 0.00 O ATOM 170 CB ASP A 16 9.347 9.256 -3.072 1.00 0.00 C ATOM 171 CG ASP A 16 10.338 8.928 -4.171 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.515 7.728 -4.473 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.936 9.870 -4.731 1.00 0.00 O ATOM 0 HA ASP A 16 8.326 7.389 -2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.064 10.306 -3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.826 9.120 -2.102 1.00 0.00 H new ATOM 178 N LEU A 17 5.764 8.534 -2.467 1.00 0.00 N ATOM 179 CA LEU A 17 4.630 9.022 -1.690 1.00 0.00 C ATOM 180 C LEU A 17 3.778 7.862 -1.185 1.00 0.00 C ATOM 181 O LEU A 17 3.502 6.914 -1.921 1.00 0.00 O ATOM 182 CB LEU A 17 3.776 9.968 -2.535 1.00 0.00 C ATOM 183 CG LEU A 17 4.540 10.916 -3.460 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.604 11.523 -4.493 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.228 12.008 -2.654 1.00 0.00 C ATOM 0 H LEU A 17 5.524 7.835 -3.170 1.00 0.00 H new ATOM 0 HA LEU A 17 5.018 9.566 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.098 9.368 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.159 10.566 -1.864 1.00 0.00 H new ATOM 0 HG LEU A 17 5.305 10.343 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.165 12.195 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.158 10.728 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.817 12.081 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.767 12.673 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.481 12.578 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.930 11.556 -1.953 1.00 0.00 H new ATOM 197 N CYS A 18 3.361 7.945 0.074 1.00 0.00 N ATOM 198 CA CYS A 18 2.537 6.904 0.677 1.00 0.00 C ATOM 199 C CYS A 18 1.567 6.317 -0.344 1.00 0.00 C ATOM 200 O CYS A 18 1.146 6.999 -1.278 1.00 0.00 O ATOM 201 CB CYS A 18 1.761 7.466 1.870 1.00 0.00 C ATOM 202 SG CYS A 18 0.796 6.219 2.783 1.00 0.00 S ATOM 0 H CYS A 18 3.580 8.723 0.697 1.00 0.00 H new ATOM 0 HA CYS A 18 3.197 6.109 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.463 7.940 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.086 8.245 1.516 1.00 0.00 H new ATOM 0 HG CYS A 18 0.641 6.606 4.014 1.00 0.00 H new ATOM 207 N ALA A 19 1.218 5.048 -0.159 1.00 0.00 N ATOM 208 CA ALA A 19 0.296 4.370 -1.062 1.00 0.00 C ATOM 209 C ALA A 19 -1.126 4.391 -0.512 1.00 0.00 C ATOM 210 O ALA A 19 -2.096 4.324 -1.269 1.00 0.00 O ATOM 211 CB ALA A 19 0.750 2.938 -1.302 1.00 0.00 C ATOM 0 H ALA A 19 1.560 4.469 0.608 1.00 0.00 H new ATOM 0 HA ALA A 19 0.298 4.904 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.052 2.444 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.745 2.941 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.778 2.401 -0.354 1.00 0.00 H new ATOM 217 N LEU A 20 -1.244 4.485 0.808 1.00 0.00 N ATOM 218 CA LEU A 20 -2.549 4.514 1.459 1.00 0.00 C ATOM 219 C LEU A 20 -3.255 5.842 1.205 1.00 0.00 C ATOM 220 O LEU A 20 -4.341 5.880 0.626 1.00 0.00 O ATOM 221 CB LEU A 20 -2.395 4.285 2.964 1.00 0.00 C ATOM 222 CG LEU A 20 -2.574 2.844 3.445 1.00 0.00 C ATOM 223 CD1 LEU A 20 -4.043 2.452 3.420 1.00 0.00 C ATOM 224 CD2 LEU A 20 -1.751 1.891 2.591 1.00 0.00 C ATOM 0 H LEU A 20 -0.452 4.542 1.448 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.157 3.714 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.404 4.627 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.119 4.913 3.483 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.219 2.777 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.151 1.424 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.608 3.116 4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.424 2.535 2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.890 0.870 2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.075 1.960 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.697 2.159 2.660 1.00 0.00 H new ATOM 236 N CYS A 21 -2.629 6.931 1.640 1.00 0.00 N ATOM 237 CA CYS A 21 -3.195 8.263 1.459 1.00 0.00 C ATOM 238 C CYS A 21 -2.691 8.897 0.166 1.00 0.00 C ATOM 239 O CYS A 21 -3.476 9.384 -0.647 1.00 0.00 O ATOM 240 CB CYS A 21 -2.842 9.156 2.649 1.00 0.00 C ATOM 241 SG CYS A 21 -1.058 9.246 3.008 1.00 0.00 S ATOM 0 H CYS A 21 -1.729 6.917 2.120 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.279 8.164 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.214 10.162 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.362 8.787 3.533 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.546 8.052 2.967 1.00 0.00 H new ATOM 246 N GLY A 22 -1.374 8.886 -0.018 1.00 0.00 N ATOM 247 CA GLY A 22 -0.787 9.463 -1.213 1.00 0.00 C ATOM 248 C GLY A 22 -0.112 10.793 -0.944 1.00 0.00 C ATOM 249 O GLY A 22 -0.157 11.698 -1.777 1.00 0.00 O ATOM 0 H GLY A 22 -0.703 8.488 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.058 8.767 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.563 9.599 -1.966 1.00 0.00 H new ATOM 253 N GLU A 23 0.513 10.913 0.223 1.00 0.00 N ATOM 254 CA GLU A 23 1.198 12.144 0.599 1.00 0.00 C ATOM 255 C GLU A 23 2.711 11.950 0.590 1.00 0.00 C ATOM 256 O GLU A 23 3.206 10.848 0.349 1.00 0.00 O ATOM 257 CB GLU A 23 0.740 12.605 1.985 1.00 0.00 C ATOM 258 CG GLU A 23 -0.647 13.225 1.993 1.00 0.00 C ATOM 259 CD GLU A 23 -0.843 14.202 3.136 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.227 13.998 4.203 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.612 15.171 2.962 1.00 0.00 O ATOM 0 H GLU A 23 0.559 10.173 0.924 1.00 0.00 H new ATOM 0 HA GLU A 23 0.943 12.910 -0.134 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.752 11.753 2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.455 13.331 2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.816 13.740 1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.394 12.434 2.064 1.00 0.00 H new ATOM 268 N HIS A 24 3.442 13.029 0.853 1.00 0.00 N ATOM 269 CA HIS A 24 4.899 12.978 0.875 1.00 0.00 C ATOM 270 C HIS A 24 5.393 12.007 1.943 1.00 0.00 C ATOM 271 O HIS A 24 4.745 11.819 2.974 1.00 0.00 O ATOM 272 CB HIS A 24 5.475 14.371 1.130 1.00 0.00 C ATOM 273 CG HIS A 24 6.824 14.584 0.513 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.013 15.286 -0.658 1.00 0.00 N ATOM 275 CD2 HIS A 24 8.053 14.185 0.914 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.300 15.307 -0.954 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.954 14.646 -0.015 1.00 0.00 N ATOM 0 H HIS A 24 3.049 13.949 1.054 1.00 0.00 H new ATOM 0 HA HIS A 24 5.240 12.624 -0.098 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.784 15.118 0.739 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.547 14.534 2.205 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.283 13.611 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.742 15.783 -1.816 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.963 14.502 0.015 1.00 0.00 H new ATOM 285 N LEU A 25 6.543 11.392 1.691 1.00 0.00 N ATOM 286 CA LEU A 25 7.124 10.439 2.631 1.00 0.00 C ATOM 287 C LEU A 25 8.429 10.973 3.211 1.00 0.00 C ATOM 288 O LEU A 25 9.167 11.698 2.543 1.00 0.00 O ATOM 289 CB LEU A 25 7.371 9.097 1.939 1.00 0.00 C ATOM 290 CG LEU A 25 6.124 8.316 1.523 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.491 7.201 0.556 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.415 7.753 2.745 1.00 0.00 C ATOM 0 H LEU A 25 7.092 11.536 0.844 1.00 0.00 H new ATOM 0 HA LEU A 25 6.417 10.295 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.977 9.275 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.962 8.470 2.607 1.00 0.00 H new ATOM 0 HG LEU A 25 5.443 8.999 1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.591 6.656 0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.954 7.628 -0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.192 6.518 1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.530 7.200 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.089 7.084 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.117 8.570 3.402 1.00 0.00 H new ATOM 304 N TYR A 26 8.709 10.609 4.458 1.00 0.00 N ATOM 305 CA TYR A 26 9.925 11.052 5.128 1.00 0.00 C ATOM 306 C TYR A 26 10.897 9.891 5.317 1.00 0.00 C ATOM 307 O TYR A 26 10.494 8.729 5.353 1.00 0.00 O ATOM 308 CB TYR A 26 9.588 11.674 6.484 1.00 0.00 C ATOM 309 CG TYR A 26 10.778 12.296 7.179 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.645 13.138 6.493 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.037 12.040 8.520 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.734 13.708 7.123 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.123 12.607 9.158 1.00 0.00 C ATOM 314 CZ TYR A 26 12.969 13.440 8.456 1.00 0.00 C ATOM 315 OH TYR A 26 14.052 14.005 9.088 1.00 0.00 O ATOM 0 H TYR A 26 8.110 10.008 5.025 1.00 0.00 H new ATOM 0 HA TYR A 26 10.402 11.804 4.499 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.821 12.436 6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.161 10.907 7.130 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.464 13.350 5.450 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.378 11.387 9.073 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.398 14.360 6.575 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.309 12.399 10.201 1.00 0.00 H new ATOM 0 HH TYR A 26 14.072 13.715 10.024 1.00 0.00 H new ATOM 325 N VAL A 27 12.181 10.216 5.437 1.00 0.00 N ATOM 326 CA VAL A 27 13.212 9.202 5.623 1.00 0.00 C ATOM 327 C VAL A 27 12.813 8.205 6.706 1.00 0.00 C ATOM 328 O VAL A 27 13.296 7.072 6.730 1.00 0.00 O ATOM 329 CB VAL A 27 14.563 9.838 6.000 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.142 10.601 4.818 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.404 10.750 7.207 1.00 0.00 C ATOM 0 H VAL A 27 12.531 11.173 5.409 1.00 0.00 H new ATOM 0 HA VAL A 27 13.317 8.679 4.672 1.00 0.00 H new ATOM 0 HB VAL A 27 15.259 9.042 6.264 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.096 11.044 5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.294 9.917 3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.451 11.390 4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.368 11.191 7.459 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.693 11.542 6.973 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.037 10.171 8.054 1.00 0.00 H new ATOM 341 N LEU A 28 11.927 8.633 7.599 1.00 0.00 N ATOM 342 CA LEU A 28 11.462 7.778 8.685 1.00 0.00 C ATOM 343 C LEU A 28 10.016 7.349 8.458 1.00 0.00 C ATOM 344 O LEU A 28 9.664 6.188 8.664 1.00 0.00 O ATOM 345 CB LEU A 28 11.585 8.507 10.024 1.00 0.00 C ATOM 346 CG LEU A 28 13.005 8.864 10.465 1.00 0.00 C ATOM 347 CD1 LEU A 28 12.973 9.891 11.586 1.00 0.00 C ATOM 348 CD2 LEU A 28 13.757 7.616 10.904 1.00 0.00 C ATOM 0 H LEU A 28 11.517 9.567 7.592 1.00 0.00 H new ATOM 0 HA LEU A 28 12.088 6.886 8.706 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.001 9.426 9.970 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.131 7.886 10.796 1.00 0.00 H new ATOM 0 HG LEU A 28 13.530 9.300 9.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 13.992 10.133 11.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.473 10.795 11.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.430 9.482 12.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.766 7.889 11.214 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.234 7.151 11.739 1.00 0.00 H new ATOM 0 HD23 LEU A 28 13.811 6.913 10.073 1.00 0.00 H new ATOM 360 N GLU A 29 9.183 8.293 8.031 1.00 0.00 N ATOM 361 CA GLU A 29 7.776 8.011 7.775 1.00 0.00 C ATOM 362 C GLU A 29 7.598 7.297 6.438 1.00 0.00 C ATOM 363 O GLU A 29 6.763 7.685 5.621 1.00 0.00 O ATOM 364 CB GLU A 29 6.963 9.308 7.785 1.00 0.00 C ATOM 365 CG GLU A 29 7.301 10.229 8.944 1.00 0.00 C ATOM 366 CD GLU A 29 6.447 9.963 10.169 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.270 10.380 10.173 1.00 0.00 O ATOM 368 OE2 GLU A 29 6.956 9.338 11.123 1.00 0.00 O ATOM 0 H GLU A 29 9.458 9.259 7.855 1.00 0.00 H new ATOM 0 HA GLU A 29 7.413 7.357 8.568 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.131 9.840 6.848 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.902 9.062 7.825 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.352 10.107 9.205 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.168 11.265 8.631 1.00 0.00 H new ATOM 375 N ARG A 30 8.391 6.252 6.223 1.00 0.00 N ATOM 376 CA ARG A 30 8.323 5.484 4.985 1.00 0.00 C ATOM 377 C ARG A 30 8.622 4.010 5.243 1.00 0.00 C ATOM 378 O ARG A 30 9.585 3.672 5.932 1.00 0.00 O ATOM 379 CB ARG A 30 9.310 6.044 3.958 1.00 0.00 C ATOM 380 CG ARG A 30 10.750 5.626 4.207 1.00 0.00 C ATOM 381 CD ARG A 30 11.654 6.028 3.052 1.00 0.00 C ATOM 382 NE ARG A 30 13.050 6.145 3.465 1.00 0.00 N ATOM 383 CZ ARG A 30 13.912 5.135 3.438 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.523 3.938 3.019 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.166 5.320 3.829 1.00 0.00 N ATOM 0 H ARG A 30 9.087 5.918 6.889 1.00 0.00 H new ATOM 0 HA ARG A 30 7.311 5.568 4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.012 5.715 2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.250 7.132 3.965 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.109 6.085 5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.797 4.546 4.349 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.573 5.290 2.254 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.316 6.980 2.642 1.00 0.00 H new ATOM 0 HE ARG A 30 13.381 7.053 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.560 3.792 2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.187 3.164 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.469 6.239 4.151 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.827 4.543 3.808 1.00 0.00 H new ATOM 399 N LEU A 31 7.790 3.138 4.686 1.00 0.00 N ATOM 400 CA LEU A 31 7.964 1.699 4.855 1.00 0.00 C ATOM 401 C LEU A 31 8.265 1.026 3.520 1.00 0.00 C ATOM 402 O LEU A 31 7.374 0.847 2.689 1.00 0.00 O ATOM 403 CB LEU A 31 6.710 1.084 5.479 1.00 0.00 C ATOM 404 CG LEU A 31 6.696 0.988 7.004 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.631 2.375 7.625 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.527 0.136 7.475 1.00 0.00 C ATOM 0 H LEU A 31 6.988 3.401 4.113 1.00 0.00 H new ATOM 0 HA LEU A 31 8.811 1.536 5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.847 1.671 5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.580 0.082 5.071 1.00 0.00 H new ATOM 0 HG LEU A 31 7.621 0.510 7.327 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.622 2.287 8.711 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.501 2.954 7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.723 2.880 7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.534 0.079 8.563 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.592 0.585 7.141 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.617 -0.867 7.059 1.00 0.00 H new ATOM 418 N CYS A 32 9.524 0.653 3.322 1.00 0.00 N ATOM 419 CA CYS A 32 9.943 -0.002 2.088 1.00 0.00 C ATOM 420 C CYS A 32 9.322 -1.391 1.972 1.00 0.00 C ATOM 421 O CYS A 32 9.814 -2.353 2.562 1.00 0.00 O ATOM 422 CB CYS A 32 11.468 -0.105 2.033 1.00 0.00 C ATOM 423 SG CYS A 32 12.330 1.261 2.845 1.00 0.00 S ATOM 0 H CYS A 32 10.273 0.793 4.000 1.00 0.00 H new ATOM 0 HA CYS A 32 9.597 0.602 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.775 -1.042 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.781 -0.149 0.990 1.00 0.00 H new ATOM 0 HG CYS A 32 13.614 1.083 2.747 1.00 0.00 H new ATOM 429 N VAL A 33 8.238 -1.487 1.209 1.00 0.00 N ATOM 430 CA VAL A 33 7.549 -2.758 1.017 1.00 0.00 C ATOM 431 C VAL A 33 7.446 -3.108 -0.464 1.00 0.00 C ATOM 432 O VAL A 33 6.578 -2.600 -1.173 1.00 0.00 O ATOM 433 CB VAL A 33 6.135 -2.728 1.626 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.396 -4.022 1.323 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.207 -2.482 3.125 1.00 0.00 C ATOM 0 H VAL A 33 7.818 -0.700 0.714 1.00 0.00 H new ATOM 0 HA VAL A 33 8.139 -3.519 1.527 1.00 0.00 H new ATOM 0 HB VAL A 33 5.579 -1.907 1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.399 -3.983 1.761 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.313 -4.150 0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.946 -4.863 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.199 -2.464 3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.779 -3.280 3.598 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.694 -1.525 3.314 1.00 0.00 H new ATOM 445 N ASN A 34 8.337 -3.980 -0.924 1.00 0.00 N ATOM 446 CA ASN A 34 8.346 -4.398 -2.321 1.00 0.00 C ATOM 447 C ASN A 34 8.430 -3.191 -3.250 1.00 0.00 C ATOM 448 O ASN A 34 7.794 -3.159 -4.302 1.00 0.00 O ATOM 449 CB ASN A 34 7.092 -5.214 -2.638 1.00 0.00 C ATOM 450 CG ASN A 34 7.174 -6.632 -2.108 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.425 -7.575 -2.860 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.964 -6.790 -0.806 1.00 0.00 N ATOM 0 H ASN A 34 9.062 -4.411 -0.350 1.00 0.00 H new ATOM 0 HA ASN A 34 9.227 -5.020 -2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.221 -4.718 -2.208 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.943 -5.241 -3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.008 -7.721 -0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.759 -5.980 -0.221 1.00 0.00 H new ATOM 459 N GLY A 35 9.222 -2.199 -2.852 1.00 0.00 N ATOM 460 CA GLY A 35 9.376 -1.004 -3.661 1.00 0.00 C ATOM 461 C GLY A 35 8.417 0.098 -3.254 1.00 0.00 C ATOM 462 O GLY A 35 8.775 1.276 -3.261 1.00 0.00 O ATOM 0 H GLY A 35 9.759 -2.202 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.400 -0.640 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.213 -1.255 -4.709 1.00 0.00 H new ATOM 466 N HIS A 36 7.193 -0.285 -2.902 1.00 0.00 N ATOM 467 CA HIS A 36 6.179 0.680 -2.492 1.00 0.00 C ATOM 468 C HIS A 36 6.430 1.159 -1.065 1.00 0.00 C ATOM 469 O HIS A 36 6.771 0.368 -0.185 1.00 0.00 O ATOM 470 CB HIS A 36 4.785 0.062 -2.597 1.00 0.00 C ATOM 471 CG HIS A 36 4.551 -0.674 -3.880 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.973 -0.203 -5.106 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.937 -1.855 -4.125 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.627 -1.061 -6.048 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.997 -2.073 -5.479 1.00 0.00 N ATOM 0 H HIS A 36 6.880 -1.256 -2.893 1.00 0.00 H new ATOM 0 HA HIS A 36 6.239 1.539 -3.160 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.637 -0.623 -1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.039 0.850 -2.499 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.484 -2.505 -3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.825 -0.954 -7.104 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.617 -2.884 -5.966 1.00 0.00 H new ATOM 483 N PHE A 37 6.259 2.458 -0.843 1.00 0.00 N ATOM 484 CA PHE A 37 6.469 3.042 0.476 1.00 0.00 C ATOM 485 C PHE A 37 5.145 3.492 1.088 1.00 0.00 C ATOM 486 O PHE A 37 4.236 3.924 0.380 1.00 0.00 O ATOM 487 CB PHE A 37 7.430 4.229 0.385 1.00 0.00 C ATOM 488 CG PHE A 37 8.767 3.873 -0.199 1.00 0.00 C ATOM 489 CD1 PHE A 37 8.943 3.807 -1.572 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.849 3.604 0.624 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.172 3.481 -2.114 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.080 3.277 0.088 1.00 0.00 C ATOM 493 CZ PHE A 37 11.242 3.214 -1.282 1.00 0.00 C ATOM 0 H PHE A 37 5.976 3.126 -1.560 1.00 0.00 H new ATOM 0 HA PHE A 37 6.906 2.278 1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.973 5.010 -0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.577 4.645 1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.109 4.013 -2.227 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.729 3.650 1.696 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.296 3.435 -3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.915 3.071 0.741 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.203 2.957 -1.702 1.00 0.00 H new ATOM 503 N PHE A 38 5.045 3.386 2.409 1.00 0.00 N ATOM 504 CA PHE A 38 3.833 3.780 3.118 1.00 0.00 C ATOM 505 C PHE A 38 4.172 4.454 4.444 1.00 0.00 C ATOM 506 O PHE A 38 5.299 4.357 4.932 1.00 0.00 O ATOM 507 CB PHE A 38 2.943 2.560 3.367 1.00 0.00 C ATOM 508 CG PHE A 38 2.831 1.648 2.179 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.942 0.974 1.698 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.613 1.464 1.543 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.842 0.134 0.606 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.507 0.624 0.450 1.00 0.00 C ATOM 513 CZ PHE A 38 2.623 -0.041 -0.020 1.00 0.00 C ATOM 0 H PHE A 38 5.789 3.031 3.010 1.00 0.00 H new ATOM 0 HA PHE A 38 3.294 4.494 2.495 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.340 1.997 4.211 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.946 2.899 3.650 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.898 1.107 2.183 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.738 1.982 1.905 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.716 -0.386 0.242 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.552 0.488 -0.036 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.543 -0.696 -0.875 1.00 0.00 H new ATOM 523 N HIS A 39 3.190 5.139 5.021 1.00 0.00 N ATOM 524 CA HIS A 39 3.384 5.831 6.291 1.00 0.00 C ATOM 525 C HIS A 39 3.377 4.844 7.454 1.00 0.00 C ATOM 526 O HIS A 39 2.697 3.818 7.406 1.00 0.00 O ATOM 527 CB HIS A 39 2.295 6.884 6.493 1.00 0.00 C ATOM 528 CG HIS A 39 2.567 8.172 5.779 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.571 8.959 5.240 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.731 8.811 5.519 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.111 10.025 4.677 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.421 9.960 4.833 1.00 0.00 N ATOM 0 H HIS A 39 2.252 5.230 4.630 1.00 0.00 H new ATOM 0 HA HIS A 39 4.355 6.325 6.263 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.343 6.481 6.148 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.188 7.085 7.559 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.720 8.479 5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.573 10.815 4.175 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.093 10.651 4.499 1.00 0.00 H new ATOM 540 N ARG A 40 4.137 5.160 8.497 1.00 0.00 N ATOM 541 CA ARG A 40 4.220 4.299 9.671 1.00 0.00 C ATOM 542 C ARG A 40 2.875 4.230 10.389 1.00 0.00 C ATOM 543 O ARG A 40 2.668 3.385 11.260 1.00 0.00 O ATOM 544 CB ARG A 40 5.296 4.811 10.630 1.00 0.00 C ATOM 545 CG ARG A 40 6.687 4.279 10.323 1.00 0.00 C ATOM 546 CD ARG A 40 6.899 2.897 10.921 1.00 0.00 C ATOM 547 NE ARG A 40 6.982 2.938 12.379 1.00 0.00 N ATOM 548 CZ ARG A 40 8.094 3.233 13.044 1.00 0.00 C ATOM 549 NH1 ARG A 40 9.210 3.511 12.385 1.00 0.00 N ATOM 550 NH2 ARG A 40 8.090 3.250 14.370 1.00 0.00 N ATOM 0 H ARG A 40 4.704 6.006 8.553 1.00 0.00 H new ATOM 0 HA ARG A 40 4.487 3.296 9.338 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.316 5.900 10.592 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.026 4.532 11.648 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.831 4.236 9.243 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.436 4.966 10.717 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.079 2.243 10.623 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.815 2.464 10.518 1.00 0.00 H new ATOM 0 HE ARG A 40 6.140 2.729 12.916 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.217 3.499 11.365 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.062 3.737 12.898 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.233 3.037 14.880 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.944 3.477 14.880 1.00 0.00 H new ATOM 564 N SER A 41 1.965 5.126 10.019 1.00 0.00 N ATOM 565 CA SER A 41 0.642 5.169 10.631 1.00 0.00 C ATOM 566 C SER A 41 -0.389 4.477 9.745 1.00 0.00 C ATOM 567 O SER A 41 -1.149 3.624 10.206 1.00 0.00 O ATOM 568 CB SER A 41 0.222 6.618 10.885 1.00 0.00 C ATOM 569 OG SER A 41 0.764 7.100 12.103 1.00 0.00 O ATOM 0 H SER A 41 2.120 5.831 9.299 1.00 0.00 H new ATOM 0 HA SER A 41 0.691 4.640 11.583 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.557 7.247 10.060 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.866 6.685 10.916 1.00 0.00 H new ATOM 0 HG SER A 41 0.483 8.028 12.242 1.00 0.00 H new ATOM 575 N CYS A 42 -0.409 4.849 8.470 1.00 0.00 N ATOM 576 CA CYS A 42 -1.346 4.266 7.517 1.00 0.00 C ATOM 577 C CYS A 42 -1.161 2.754 7.428 1.00 0.00 C ATOM 578 O CYS A 42 -2.122 1.992 7.536 1.00 0.00 O ATOM 579 CB CYS A 42 -1.160 4.896 6.135 1.00 0.00 C ATOM 580 SG CYS A 42 -1.437 6.696 6.096 1.00 0.00 S ATOM 0 H CYS A 42 0.214 5.552 8.072 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.357 4.471 7.869 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.149 4.687 5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.845 4.418 5.434 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.254 7.137 4.887 1.00 0.00 H new ATOM 585 N PHE A 43 0.082 2.327 7.230 1.00 0.00 N ATOM 586 CA PHE A 43 0.394 0.906 7.125 1.00 0.00 C ATOM 587 C PHE A 43 -0.198 0.131 8.298 1.00 0.00 C ATOM 588 O PHE A 43 0.327 0.170 9.411 1.00 0.00 O ATOM 589 CB PHE A 43 1.909 0.698 7.075 1.00 0.00 C ATOM 590 CG PHE A 43 2.316 -0.594 6.424 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.107 -0.798 5.070 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.906 -1.603 7.167 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.479 -1.986 4.469 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.281 -2.793 6.571 1.00 0.00 C ATOM 595 CZ PHE A 43 3.068 -2.984 5.220 1.00 0.00 C ATOM 0 H PHE A 43 0.889 2.944 7.139 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.049 0.529 6.203 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.364 1.527 6.534 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.305 0.725 8.090 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.648 -0.020 4.477 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.075 -1.459 8.224 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.309 -2.134 3.413 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.740 -3.572 7.161 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.361 -3.912 4.752 1.00 0.00 H new ATOM 605 N ARG A 44 -1.296 -0.573 8.041 1.00 0.00 N ATOM 606 CA ARG A 44 -1.962 -1.355 9.075 1.00 0.00 C ATOM 607 C ARG A 44 -2.675 -2.561 8.470 1.00 0.00 C ATOM 608 O ARG A 44 -2.780 -2.686 7.249 1.00 0.00 O ATOM 609 CB ARG A 44 -2.964 -0.486 9.837 1.00 0.00 C ATOM 610 CG ARG A 44 -2.338 0.734 10.492 1.00 0.00 C ATOM 611 CD ARG A 44 -3.394 1.644 11.098 1.00 0.00 C ATOM 612 NE ARG A 44 -2.802 2.785 11.790 1.00 0.00 N ATOM 613 CZ ARG A 44 -2.385 2.745 13.051 1.00 0.00 C ATOM 614 NH1 ARG A 44 -2.496 1.626 13.754 1.00 0.00 N ATOM 615 NH2 ARG A 44 -1.856 3.825 13.612 1.00 0.00 N ATOM 0 H ARG A 44 -1.743 -0.618 7.125 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.202 -1.714 9.769 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.744 -0.159 9.150 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.448 -1.091 10.604 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.642 0.415 11.268 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.759 1.288 9.753 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.058 2.002 10.312 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.006 1.074 11.797 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.703 3.661 11.277 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.902 0.794 13.327 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.175 1.598 14.722 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.769 4.688 13.075 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.537 3.792 14.580 1.00 0.00 H new ATOM 629 N CYS A 45 -3.162 -3.448 9.332 1.00 0.00 N ATOM 630 CA CYS A 45 -3.864 -4.644 8.883 1.00 0.00 C ATOM 631 C CYS A 45 -5.043 -4.280 7.987 1.00 0.00 C ATOM 632 O CYS A 45 -5.501 -3.137 7.979 1.00 0.00 O ATOM 633 CB CYS A 45 -4.354 -5.454 10.086 1.00 0.00 C ATOM 634 SG CYS A 45 -4.984 -7.109 9.660 1.00 0.00 S ATOM 0 H CYS A 45 -3.083 -3.361 10.345 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.166 -5.249 8.305 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.535 -5.561 10.797 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.143 -4.895 10.590 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.570 -7.971 10.541 1.00 0.00 H new ATOM 639 N HIS A 46 -5.531 -5.259 7.232 1.00 0.00 N ATOM 640 CA HIS A 46 -6.658 -5.042 6.331 1.00 0.00 C ATOM 641 C HIS A 46 -7.959 -5.526 6.963 1.00 0.00 C ATOM 642 O HIS A 46 -9.030 -5.422 6.364 1.00 0.00 O ATOM 643 CB HIS A 46 -6.423 -5.762 5.003 1.00 0.00 C ATOM 644 CG HIS A 46 -7.608 -5.733 4.088 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.724 -6.499 4.061 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.734 -4.836 3.048 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.497 -6.054 3.016 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.877 -5.050 2.422 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.164 -6.211 7.226 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.742 -3.971 6.145 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.572 -5.305 4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.155 -6.799 5.204 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.011 -4.077 2.786 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.456 -6.459 2.727 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.223 -4.528 1.616 1.00 0.00 H new ATOM 656 N THR A 47 -7.860 -6.057 8.178 1.00 0.00 N ATOM 657 CA THR A 47 -9.028 -6.559 8.891 1.00 0.00 C ATOM 658 C THR A 47 -9.196 -5.858 10.234 1.00 0.00 C ATOM 659 O THR A 47 -10.306 -5.493 10.621 1.00 0.00 O ATOM 660 CB THR A 47 -8.933 -8.078 9.125 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.160 -8.779 7.897 1.00 0.00 O ATOM 662 CG2 THR A 47 -9.945 -8.529 10.168 1.00 0.00 C ATOM 0 H THR A 47 -6.982 -6.150 8.689 1.00 0.00 H new ATOM 0 HA THR A 47 -9.895 -6.349 8.265 1.00 0.00 H new ATOM 0 HB THR A 47 -7.932 -8.305 9.491 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.096 -9.744 8.055 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.859 -9.605 10.317 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.750 -8.016 11.110 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.952 -8.289 9.826 1.00 0.00 H new ATOM 670 N CYS A 48 -8.087 -5.673 10.942 1.00 0.00 N ATOM 671 CA CYS A 48 -8.110 -5.015 12.243 1.00 0.00 C ATOM 672 C CYS A 48 -7.431 -3.650 12.175 1.00 0.00 C ATOM 673 O CYS A 48 -7.421 -2.902 13.152 1.00 0.00 O ATOM 674 CB CYS A 48 -7.420 -5.889 13.292 1.00 0.00 C ATOM 675 SG CYS A 48 -5.658 -6.206 12.953 1.00 0.00 S ATOM 0 H CYS A 48 -7.160 -5.970 10.636 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.151 -4.869 12.530 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.511 -5.409 14.266 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.944 -6.843 13.357 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.530 -6.717 11.765 1.00 0.00 H new ATOM 680 N GLU A 49 -6.864 -3.334 11.015 1.00 0.00 N ATOM 681 CA GLU A 49 -6.183 -2.060 10.820 1.00 0.00 C ATOM 682 C GLU A 49 -5.212 -1.782 11.964 1.00 0.00 C ATOM 683 O GLU A 49 -5.261 -0.724 12.591 1.00 0.00 O ATOM 684 CB GLU A 49 -7.201 -0.923 10.713 1.00 0.00 C ATOM 685 CG GLU A 49 -8.019 -0.958 9.433 1.00 0.00 C ATOM 686 CD GLU A 49 -9.371 -0.287 9.587 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.893 -0.256 10.721 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.906 0.207 8.572 1.00 0.00 O ATOM 0 H GLU A 49 -6.863 -3.943 10.197 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.616 -2.119 9.891 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.876 -0.969 11.567 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.676 0.030 10.773 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.462 -0.466 8.636 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.164 -1.994 9.127 1.00 0.00 H new ATOM 695 N ALA A 50 -4.331 -2.741 12.231 1.00 0.00 N ATOM 696 CA ALA A 50 -3.348 -2.600 13.298 1.00 0.00 C ATOM 697 C ALA A 50 -1.961 -2.311 12.733 1.00 0.00 C ATOM 698 O ALA A 50 -1.536 -2.930 11.757 1.00 0.00 O ATOM 699 CB ALA A 50 -3.319 -3.854 14.158 1.00 0.00 C ATOM 0 H ALA A 50 -4.278 -3.624 11.723 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.642 -1.754 13.919 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.580 -3.735 14.951 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.302 -4.015 14.600 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.053 -4.712 13.541 1.00 0.00 H new ATOM 705 N THR A 51 -1.260 -1.366 13.351 1.00 0.00 N ATOM 706 CA THR A 51 0.078 -0.994 12.908 1.00 0.00 C ATOM 707 C THR A 51 0.924 -2.229 12.618 1.00 0.00 C ATOM 708 O THR A 51 1.398 -2.899 13.536 1.00 0.00 O ATOM 709 CB THR A 51 0.797 -0.129 13.960 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.012 1.002 14.300 1.00 0.00 O ATOM 711 CG2 THR A 51 2.146 0.345 13.440 1.00 0.00 C ATOM 0 H THR A 51 -1.597 -0.844 14.160 1.00 0.00 H new ATOM 0 HA THR A 51 -0.041 -0.415 11.992 1.00 0.00 H new ATOM 0 HB THR A 51 0.961 -0.738 14.849 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.451 1.546 14.971 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.635 0.954 14.200 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.771 -0.518 13.209 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.000 0.939 12.538 1.00 0.00 H new ATOM 719 N LEU A 52 1.110 -2.524 11.336 1.00 0.00 N ATOM 720 CA LEU A 52 1.901 -3.679 10.924 1.00 0.00 C ATOM 721 C LEU A 52 3.393 -3.395 11.065 1.00 0.00 C ATOM 722 O LEU A 52 4.015 -2.831 10.166 1.00 0.00 O ATOM 723 CB LEU A 52 1.576 -4.054 9.477 1.00 0.00 C ATOM 724 CG LEU A 52 0.117 -4.407 9.186 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.092 -4.629 7.696 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.300 -5.641 9.974 1.00 0.00 C ATOM 0 H LEU A 52 0.724 -1.980 10.564 1.00 0.00 H new ATOM 0 HA LEU A 52 1.646 -4.515 11.576 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.863 -3.222 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.198 -4.904 9.195 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.508 -3.571 9.499 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.136 -4.879 7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.167 -3.720 7.153 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.544 -5.447 7.357 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.341 -5.878 9.755 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.331 -6.484 9.691 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.189 -5.446 11.041 1.00 0.00 H new ATOM 738 N TRP A 53 3.960 -3.793 12.198 1.00 0.00 N ATOM 739 CA TRP A 53 5.380 -3.583 12.456 1.00 0.00 C ATOM 740 C TRP A 53 6.234 -4.433 11.521 1.00 0.00 C ATOM 741 O TRP A 53 5.805 -5.474 11.024 1.00 0.00 O ATOM 742 CB TRP A 53 5.710 -3.917 13.912 1.00 0.00 C ATOM 743 CG TRP A 53 4.606 -3.570 14.865 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.486 -4.307 15.125 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.517 -2.399 15.684 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.705 -3.663 16.055 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.317 -2.492 16.415 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.336 -1.282 15.872 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.917 -1.509 17.316 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.937 -0.308 16.767 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.737 -0.426 17.481 1.00 0.00 C ATOM 0 H TRP A 53 3.459 -4.263 12.952 1.00 0.00 H new ATOM 0 HA TRP A 53 5.606 -2.533 12.271 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.929 -4.982 13.993 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.614 -3.383 14.204 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.249 -5.256 14.667 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.814 -4.002 16.418 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.263 -1.182 15.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.992 -1.598 17.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.561 0.560 16.919 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.454 0.352 18.174 1.00 0.00 H new ATOM 762 N PRO A 54 7.473 -3.981 11.275 1.00 0.00 N ATOM 763 CA PRO A 54 8.413 -4.686 10.398 1.00 0.00 C ATOM 764 C PRO A 54 8.906 -5.993 11.009 1.00 0.00 C ATOM 765 O PRO A 54 10.009 -6.059 11.550 1.00 0.00 O ATOM 766 CB PRO A 54 9.570 -3.695 10.250 1.00 0.00 C ATOM 767 CG PRO A 54 9.508 -2.853 11.477 1.00 0.00 C ATOM 768 CD PRO A 54 8.051 -2.747 11.833 1.00 0.00 C ATOM 0 HA PRO A 54 7.953 -4.970 9.451 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.526 -4.212 10.173 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.461 -3.091 9.349 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.076 -3.305 12.290 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.938 -1.868 11.297 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.904 -2.686 12.911 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.595 -1.857 11.399 1.00 0.00 H new ATOM 776 N GLY A 55 8.081 -7.032 10.918 1.00 0.00 N ATOM 777 CA GLY A 55 8.452 -8.323 11.466 1.00 0.00 C ATOM 778 C GLY A 55 7.257 -9.095 11.991 1.00 0.00 C ATOM 779 O GLY A 55 7.340 -10.301 12.219 1.00 0.00 O ATOM 0 H GLY A 55 7.163 -7.002 10.475 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.951 -8.911 10.696 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.171 -8.179 12.273 1.00 0.00 H new ATOM 783 N GLY A 56 6.142 -8.397 12.185 1.00 0.00 N ATOM 784 CA GLY A 56 4.942 -9.041 12.686 1.00 0.00 C ATOM 785 C GLY A 56 3.783 -8.944 11.714 1.00 0.00 C ATOM 786 O GLY A 56 2.655 -8.650 12.110 1.00 0.00 O ATOM 0 H GLY A 56 6.049 -7.398 12.004 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.155 -10.091 12.890 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.657 -8.584 13.634 1.00 0.00 H new ATOM 790 N TYR A 57 4.061 -9.191 10.439 1.00 0.00 N ATOM 791 CA TYR A 57 3.033 -9.126 9.406 1.00 0.00 C ATOM 792 C TYR A 57 3.440 -9.938 8.181 1.00 0.00 C ATOM 793 O TYR A 57 4.605 -10.303 8.024 1.00 0.00 O ATOM 794 CB TYR A 57 2.774 -7.673 9.006 1.00 0.00 C ATOM 795 CG TYR A 57 3.779 -7.129 8.016 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.066 -6.793 8.416 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.441 -6.953 6.679 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.987 -6.295 7.514 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.356 -6.457 5.771 1.00 0.00 C ATOM 800 CZ TYR A 57 5.627 -6.129 6.193 1.00 0.00 C ATOM 801 OH TYR A 57 6.543 -5.635 5.292 1.00 0.00 O ATOM 0 H TYR A 57 4.989 -9.438 10.096 1.00 0.00 H new ATOM 0 HA TYR A 57 2.116 -9.552 9.814 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.775 -7.596 8.577 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.785 -7.051 9.901 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.352 -6.923 9.449 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.446 -7.208 6.345 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.983 -6.037 7.842 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.077 -6.327 4.736 1.00 0.00 H new ATOM 0 HH TYR A 57 6.132 -5.580 4.404 1.00 0.00 H new ATOM 811 N GLU A 58 2.471 -10.217 7.315 1.00 0.00 N ATOM 812 CA GLU A 58 2.728 -10.986 6.103 1.00 0.00 C ATOM 813 C GLU A 58 1.751 -10.600 4.996 1.00 0.00 C ATOM 814 O GLU A 58 0.610 -10.225 5.265 1.00 0.00 O ATOM 815 CB GLU A 58 2.621 -12.485 6.392 1.00 0.00 C ATOM 816 CG GLU A 58 3.941 -13.122 6.794 1.00 0.00 C ATOM 817 CD GLU A 58 4.880 -13.312 5.618 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.853 -12.472 4.695 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.641 -14.302 5.622 1.00 0.00 O ATOM 0 H GLU A 58 1.501 -9.922 7.430 1.00 0.00 H new ATOM 0 HA GLU A 58 3.740 -10.759 5.767 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.894 -12.642 7.189 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.238 -12.991 5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.427 -12.499 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.747 -14.089 7.259 1.00 0.00 H new ATOM 826 N GLN A 59 2.209 -10.693 3.752 1.00 0.00 N ATOM 827 CA GLN A 59 1.376 -10.353 2.604 1.00 0.00 C ATOM 828 C GLN A 59 0.901 -11.610 1.883 1.00 0.00 C ATOM 829 O GLN A 59 1.659 -12.236 1.141 1.00 0.00 O ATOM 830 CB GLN A 59 2.149 -9.456 1.635 1.00 0.00 C ATOM 831 CG GLN A 59 1.402 -9.172 0.342 1.00 0.00 C ATOM 832 CD GLN A 59 2.313 -8.664 -0.758 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.532 -8.612 -0.596 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.724 -8.286 -1.887 1.00 0.00 N ATOM 0 H GLN A 59 3.152 -11.001 3.513 1.00 0.00 H new ATOM 0 HA GLN A 59 0.501 -9.814 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.375 -8.511 2.129 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.102 -9.928 1.398 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.906 -10.082 0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.622 -8.435 0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.710 -8.346 -1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.286 -7.936 -2.663 1.00 0.00 H new ATOM 843 N HIS A 60 -0.357 -11.975 2.108 1.00 0.00 N ATOM 844 CA HIS A 60 -0.933 -13.159 1.479 1.00 0.00 C ATOM 845 C HIS A 60 -0.780 -13.097 -0.038 1.00 0.00 C ATOM 846 O HIS A 60 -1.066 -12.082 -0.674 1.00 0.00 O ATOM 847 CB HIS A 60 -2.410 -13.291 1.850 1.00 0.00 C ATOM 848 CG HIS A 60 -2.998 -14.624 1.501 1.00 0.00 C ATOM 849 ND1 HIS A 60 -2.995 -15.797 2.176 1.00 0.00 N flip ATOM 850 CD2 HIS A 60 -3.688 -14.858 0.330 1.00 0.00 C flip ATOM 851 CE1 HIS A 60 -3.677 -16.710 1.409 1.00 0.00 C flip ATOM 852 NE2 HIS A 60 -4.085 -16.118 0.301 1.00 0.00 N flip ATOM 0 H HIS A 60 -0.997 -11.469 2.720 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.395 -14.033 1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.524 -13.122 2.921 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.975 -12.509 1.342 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -2.566 -15.971 3.085 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.875 -14.126 -0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.851 -17.744 1.670 1.00 0.00 H new ATOM 860 N PRO A 61 -0.319 -14.207 -0.633 1.00 0.00 N ATOM 861 CA PRO A 61 -0.118 -14.303 -2.082 1.00 0.00 C ATOM 862 C PRO A 61 -1.436 -14.321 -2.850 1.00 0.00 C ATOM 863 O PRO A 61 -1.597 -13.611 -3.841 1.00 0.00 O ATOM 864 CB PRO A 61 0.617 -15.635 -2.250 1.00 0.00 C ATOM 865 CG PRO A 61 0.223 -16.438 -1.058 1.00 0.00 C ATOM 866 CD PRO A 61 0.041 -15.453 0.063 1.00 0.00 C ATOM 0 HA PRO A 61 0.429 -13.446 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.328 -16.133 -3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.696 -15.489 -2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.698 -16.990 -1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.990 -17.173 -0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.742 -15.769 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.953 -15.337 0.648 1.00 0.00 H new ATOM 874 N GLY A 62 -2.376 -15.138 -2.384 1.00 0.00 N ATOM 875 CA GLY A 62 -3.667 -15.233 -3.040 1.00 0.00 C ATOM 876 C GLY A 62 -4.145 -13.897 -3.574 1.00 0.00 C ATOM 877 O GLY A 62 -3.840 -13.530 -4.709 1.00 0.00 O ATOM 0 H GLY A 62 -2.266 -15.735 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.602 -15.947 -3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.401 -15.623 -2.335 1.00 0.00 H new ATOM 881 N ASP A 63 -4.897 -13.169 -2.756 1.00 0.00 N ATOM 882 CA ASP A 63 -5.419 -11.867 -3.153 1.00 0.00 C ATOM 883 C ASP A 63 -4.283 -10.904 -3.484 1.00 0.00 C ATOM 884 O ASP A 63 -4.205 -10.379 -4.594 1.00 0.00 O ATOM 885 CB ASP A 63 -6.292 -11.283 -2.040 1.00 0.00 C ATOM 886 CG ASP A 63 -7.629 -11.987 -1.923 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.712 -13.170 -2.313 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.593 -11.355 -1.442 1.00 0.00 O ATOM 0 H ASP A 63 -5.159 -13.459 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 63 -6.027 -12.004 -4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.762 -11.356 -1.090 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.458 -10.223 -2.231 1.00 0.00 H new ATOM 893 N GLY A 64 -3.405 -10.676 -2.512 1.00 0.00 N ATOM 894 CA GLY A 64 -2.286 -9.776 -2.720 1.00 0.00 C ATOM 895 C GLY A 64 -2.349 -8.556 -1.823 1.00 0.00 C ATOM 896 O GLY A 64 -2.117 -7.433 -2.273 1.00 0.00 O ATOM 0 H GLY A 64 -3.449 -11.098 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.354 -10.311 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.269 -9.457 -3.762 1.00 0.00 H new ATOM 900 N HIS A 65 -2.667 -8.774 -0.551 1.00 0.00 N ATOM 901 CA HIS A 65 -2.761 -7.682 0.411 1.00 0.00 C ATOM 902 C HIS A 65 -1.880 -7.952 1.627 1.00 0.00 C ATOM 903 O HIS A 65 -1.196 -8.972 1.697 1.00 0.00 O ATOM 904 CB HIS A 65 -4.212 -7.486 0.852 1.00 0.00 C ATOM 905 CG HIS A 65 -5.061 -6.796 -0.171 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.923 -5.460 -0.486 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.061 -7.264 -0.954 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.803 -5.136 -1.417 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.506 -6.214 -1.719 1.00 0.00 N ATOM 0 H HIS A 65 -2.864 -9.696 -0.163 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.411 -6.771 -0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.649 -8.459 1.078 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.227 -6.907 1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.439 -8.276 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.927 -4.157 -1.856 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.257 -6.259 -2.408 1.00 0.00 H new ATOM 917 N PHE A 66 -1.902 -7.029 2.584 1.00 0.00 N ATOM 918 CA PHE A 66 -1.104 -7.167 3.797 1.00 0.00 C ATOM 919 C PHE A 66 -1.999 -7.351 5.019 1.00 0.00 C ATOM 920 O PHE A 66 -2.859 -6.516 5.303 1.00 0.00 O ATOM 921 CB PHE A 66 -0.209 -5.940 3.986 1.00 0.00 C ATOM 922 CG PHE A 66 0.850 -5.802 2.929 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.095 -6.386 3.097 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.600 -5.088 1.768 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.071 -6.261 2.127 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.572 -4.961 0.794 1.00 0.00 C ATOM 927 CZ PHE A 66 2.810 -5.547 0.975 1.00 0.00 C ATOM 0 H PHE A 66 -2.463 -6.178 2.543 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.477 -8.053 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.830 -5.044 3.986 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.270 -5.996 4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.305 -6.945 3.997 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.365 -4.626 1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.037 -6.722 2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.364 -4.404 -0.108 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.572 -5.447 0.216 1.00 0.00 H new ATOM 937 N TYR A 67 -1.791 -8.448 5.737 1.00 0.00 N ATOM 938 CA TYR A 67 -2.580 -8.744 6.927 1.00 0.00 C ATOM 939 C TYR A 67 -1.678 -9.112 8.101 1.00 0.00 C ATOM 940 O TYR A 67 -0.510 -9.456 7.919 1.00 0.00 O ATOM 941 CB TYR A 67 -3.559 -9.884 6.645 1.00 0.00 C ATOM 942 CG TYR A 67 -4.368 -9.689 5.382 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.877 -10.097 4.149 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.625 -9.097 5.424 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.613 -9.920 2.993 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.368 -8.917 4.273 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.857 -9.329 3.060 1.00 0.00 C ATOM 948 OH TYR A 67 -6.594 -9.152 1.911 1.00 0.00 O ATOM 0 H TYR A 67 -1.082 -9.148 5.516 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.142 -7.848 7.191 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.003 -10.819 6.570 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.240 -9.985 7.490 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.903 -10.561 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.028 -8.772 6.372 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.216 -10.243 2.042 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.343 -8.456 4.323 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.447 -8.723 2.132 1.00 0.00 H new ATOM 958 N CYS A 68 -2.229 -9.039 9.308 1.00 0.00 N ATOM 959 CA CYS A 68 -1.478 -9.364 10.514 1.00 0.00 C ATOM 960 C CYS A 68 -1.290 -10.873 10.648 1.00 0.00 C ATOM 961 O CYS A 68 -1.878 -11.652 9.896 1.00 0.00 O ATOM 962 CB CYS A 68 -2.194 -8.817 11.750 1.00 0.00 C ATOM 963 SG CYS A 68 -3.803 -9.604 12.086 1.00 0.00 S ATOM 0 H CYS A 68 -3.195 -8.757 9.477 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.496 -8.898 10.436 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.549 -8.949 12.619 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.345 -7.745 11.625 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.676 -8.692 12.397 1.00 0.00 H new ATOM 968 N LEU A 69 -0.466 -11.278 11.608 1.00 0.00 N ATOM 969 CA LEU A 69 -0.200 -12.693 11.841 1.00 0.00 C ATOM 970 C LEU A 69 -1.353 -13.347 12.597 1.00 0.00 C ATOM 971 O LEU A 69 -1.227 -14.467 13.091 1.00 0.00 O ATOM 972 CB LEU A 69 1.101 -12.865 12.627 1.00 0.00 C ATOM 973 CG LEU A 69 2.249 -11.933 12.236 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.454 -12.165 13.134 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.624 -12.131 10.775 1.00 0.00 C ATOM 0 H LEU A 69 0.029 -10.647 12.238 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.100 -13.182 10.872 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.885 -12.719 13.685 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.439 -13.895 12.510 1.00 0.00 H new ATOM 0 HG LEU A 69 1.916 -10.903 12.368 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.261 -11.493 12.841 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.178 -11.971 14.170 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.788 -13.198 13.035 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.442 -11.459 10.515 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.937 -13.163 10.616 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.762 -11.913 10.145 1.00 0.00 H new ATOM 987 N GLN A 70 -2.476 -12.640 12.679 1.00 0.00 N ATOM 988 CA GLN A 70 -3.651 -13.153 13.372 1.00 0.00 C ATOM 989 C GLN A 70 -4.870 -13.148 12.455 1.00 0.00 C ATOM 990 O GLN A 70 -5.913 -13.711 12.788 1.00 0.00 O ATOM 991 CB GLN A 70 -3.936 -12.319 14.623 1.00 0.00 C ATOM 992 CG GLN A 70 -5.110 -12.832 15.441 1.00 0.00 C ATOM 993 CD GLN A 70 -5.084 -12.335 16.873 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.501 -12.971 17.753 1.00 0.00 O ATOM 995 NE2 GLN A 70 -5.717 -11.193 17.116 1.00 0.00 N ATOM 0 H GLN A 70 -2.596 -11.711 12.274 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.446 -14.182 13.668 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.045 -12.305 15.251 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.133 -11.289 14.326 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.041 -12.520 14.969 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.101 -13.922 15.438 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.187 -10.699 16.357 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.733 -10.810 18.061 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.731 -12.509 11.298 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.820 -12.431 10.331 1.00 0.00 C ATOM 1006 C HIS A 71 -5.368 -12.926 8.961 1.00 0.00 C ATOM 1007 O HIS A 71 -6.191 -13.241 8.100 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.334 -10.995 10.224 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.286 -10.617 11.316 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.719 -9.324 11.523 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.892 -11.370 12.264 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.548 -9.298 12.551 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.670 -10.527 13.018 1.00 0.00 N ATOM 0 H HIS A 71 -3.875 -12.037 11.007 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.629 -13.073 10.680 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.485 -10.312 10.241 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.828 -10.866 9.261 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.784 -12.436 12.401 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.042 -8.421 12.943 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.249 -10.805 13.811 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.056 -12.992 8.765 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.493 -13.447 7.499 1.00 0.00 C ATOM 1023 C LEU A 72 -4.051 -14.814 7.115 1.00 0.00 C ATOM 1024 O LEU A 72 -3.871 -15.806 7.823 1.00 0.00 O ATOM 1025 CB LEU A 72 -1.967 -13.514 7.590 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.232 -13.858 6.295 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.853 -12.592 5.543 1.00 0.00 C ATOM 1028 CD2 LEU A 72 0.004 -14.695 6.590 1.00 0.00 C ATOM 0 H LEU A 72 -3.362 -12.736 9.467 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.773 -12.730 6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.602 -12.551 7.947 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.700 -14.255 8.343 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.901 -14.443 5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.331 -12.857 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.755 -12.030 5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.202 -11.980 6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.515 -14.931 5.657 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.676 -14.135 7.240 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.292 -15.620 7.085 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.743 -14.871 5.968 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.338 -16.112 5.463 1.00 0.00 C ATOM 1042 C PRO A 73 -4.286 -17.110 4.992 1.00 0.00 C ATOM 1043 O PRO A 73 -3.087 -16.852 5.088 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.194 -15.640 4.284 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.554 -14.372 3.835 1.00 0.00 C ATOM 1046 CD PRO A 73 -4.996 -13.728 5.074 1.00 0.00 C ATOM 0 HA PRO A 73 -5.902 -16.637 6.234 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.209 -16.381 3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.228 -15.476 4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -4.765 -14.569 3.109 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.279 -13.720 3.349 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.082 -13.174 4.862 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.702 -13.023 5.513 1.00 0.00 H new ATOM 1054 N GLN A 74 -4.744 -18.249 4.483 1.00 0.00 N ATOM 1055 CA GLN A 74 -3.841 -19.286 3.997 1.00 0.00 C ATOM 1056 C GLN A 74 -4.371 -19.910 2.710 1.00 0.00 C ATOM 1057 O GLN A 74 -5.364 -20.637 2.723 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.653 -20.367 5.062 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.470 -20.115 5.984 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.137 -20.323 5.293 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -0.808 -21.433 4.875 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.361 -19.253 5.168 1.00 0.00 N ATOM 0 H GLN A 74 -5.734 -18.477 4.396 1.00 0.00 H new ATOM 0 HA GLN A 74 -2.877 -18.823 3.785 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.561 -20.437 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.521 -21.331 4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.522 -19.095 6.365 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.537 -20.781 6.845 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.673 -18.352 5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.547 -19.332 4.711 1.00 0.00 H new