USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 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 138:sc= 2.44 USER MOD Set 1.2: A 48 CYS SG : rot -48:sc= 0.343 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.607 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -8.54! C(o=-6.4!,f=-10!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.67,f=-0.67) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.667 USER MOD Set 3.1: A 34 ASN : amide:sc= -0.133 K(o=-0.15,f=-2.6) USER MOD Set 3.2: A 59 GLN : amide:sc= -0.0151 K(o=-0.15,f=-3.9!) USER MOD Set 4.1: A 18 CYS SG : rot 159:sc= 0.107 USER MOD Set 4.2: A 21 CYS SG : rot -50:sc= 0.208 USER MOD Set 4.3: A 39 HIS : no HD1:sc= -1.16! C(o=-1.2!,f=-4.2!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= -0.325 USER MOD Single : A 24 HIS :FLIP no HE2:sc= 0.0742 F(o=-0.62,f=0.074) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 49:sc= -0.0883 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.92 F(o=-3.8!,f=-1.9) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 130:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= -3.92! C(o=-3.9!,f=-3.4!) USER MOD Single : A 70 GLN : amide:sc= -0.0359 K(o=-0.036,f=-1.7!) USER MOD Single : A 74 GLN : amide:sc= -0.701 X(o=-0.7,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.055 8.538 -5.133 1.00 0.00 N ATOM 167 CA ASP A 16 7.469 8.520 -3.735 1.00 0.00 C ATOM 168 C ASP A 16 6.368 9.072 -2.835 1.00 0.00 C ATOM 169 O ASP A 16 6.596 9.994 -2.050 1.00 0.00 O ATOM 170 CB ASP A 16 8.751 9.334 -3.550 1.00 0.00 C ATOM 171 CG ASP A 16 9.904 8.792 -4.373 1.00 0.00 C ATOM 172 OD1 ASP A 16 9.716 8.581 -5.589 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.993 8.580 -3.800 1.00 0.00 O ATOM 0 HA ASP A 16 7.661 7.485 -3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.564 10.370 -3.831 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.029 9.334 -2.496 1.00 0.00 H new ATOM 178 N LEU A 17 5.173 8.503 -2.954 1.00 0.00 N ATOM 179 CA LEU A 17 4.035 8.939 -2.152 1.00 0.00 C ATOM 180 C LEU A 17 3.244 7.742 -1.634 1.00 0.00 C ATOM 181 O LEU A 17 2.952 6.807 -2.380 1.00 0.00 O ATOM 182 CB LEU A 17 3.123 9.849 -2.977 1.00 0.00 C ATOM 183 CG LEU A 17 3.826 10.840 -3.905 1.00 0.00 C ATOM 184 CD1 LEU A 17 2.870 11.333 -4.981 1.00 0.00 C ATOM 185 CD2 LEU A 17 4.386 12.010 -3.109 1.00 0.00 C ATOM 0 H LEU A 17 4.967 7.739 -3.598 1.00 0.00 H new ATOM 0 HA LEU A 17 4.417 9.497 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.466 9.222 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.488 10.411 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 17 4.656 10.328 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.387 12.037 -5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.517 10.486 -5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.020 11.829 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.883 12.706 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.573 12.522 -2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.104 11.641 -2.376 1.00 0.00 H new ATOM 197 N CYS A 18 2.900 7.778 -0.351 1.00 0.00 N ATOM 198 CA CYS A 18 2.141 6.698 0.268 1.00 0.00 C ATOM 199 C CYS A 18 1.100 6.141 -0.699 1.00 0.00 C ATOM 200 O CYS A 18 0.505 6.881 -1.480 1.00 0.00 O ATOM 201 CB CYS A 18 1.455 7.193 1.543 1.00 0.00 C ATOM 202 SG CYS A 18 0.526 5.906 2.436 1.00 0.00 S ATOM 0 H CYS A 18 3.135 8.544 0.280 1.00 0.00 H new ATOM 0 HA CYS A 18 2.837 5.900 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.209 7.610 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.774 8.004 1.285 1.00 0.00 H new ATOM 0 HG CYS A 18 0.370 6.265 3.676 1.00 0.00 H new ATOM 207 N ALA A 19 0.886 4.830 -0.639 1.00 0.00 N ATOM 208 CA ALA A 19 -0.083 4.174 -1.507 1.00 0.00 C ATOM 209 C ALA A 19 -1.448 4.079 -0.832 1.00 0.00 C ATOM 210 O ALA A 19 -2.474 3.949 -1.500 1.00 0.00 O ATOM 211 CB ALA A 19 0.411 2.789 -1.898 1.00 0.00 C ATOM 0 H ALA A 19 1.371 4.202 0.002 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.193 4.777 -2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.323 2.311 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.360 2.877 -2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.550 2.186 -1.001 1.00 0.00 H new ATOM 217 N LEU A 20 -1.452 4.145 0.495 1.00 0.00 N ATOM 218 CA LEU A 20 -2.692 4.066 1.260 1.00 0.00 C ATOM 219 C LEU A 20 -3.517 5.337 1.092 1.00 0.00 C ATOM 220 O LEU A 20 -4.688 5.284 0.715 1.00 0.00 O ATOM 221 CB LEU A 20 -2.385 3.835 2.741 1.00 0.00 C ATOM 222 CG LEU A 20 -2.392 2.379 3.209 1.00 0.00 C ATOM 223 CD1 LEU A 20 -3.810 1.828 3.220 1.00 0.00 C ATOM 224 CD2 LEU A 20 -1.495 1.529 2.321 1.00 0.00 C ATOM 0 H LEU A 20 -0.612 4.253 1.063 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.273 3.226 0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.406 4.261 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.113 4.390 3.333 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.002 2.343 4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.795 0.791 3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.425 2.420 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.227 1.878 2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.512 0.496 2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.855 1.572 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.474 1.909 2.364 1.00 0.00 H new ATOM 236 N CYS A 21 -2.899 6.479 1.373 1.00 0.00 N ATOM 237 CA CYS A 21 -3.575 7.765 1.251 1.00 0.00 C ATOM 238 C CYS A 21 -3.211 8.449 -0.063 1.00 0.00 C ATOM 239 O CYS A 21 -4.086 8.872 -0.818 1.00 0.00 O ATOM 240 CB CYS A 21 -3.209 8.671 2.429 1.00 0.00 C ATOM 241 SG CYS A 21 -1.416 8.848 2.700 1.00 0.00 S ATOM 0 H CYS A 21 -1.930 6.540 1.687 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.650 7.584 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.640 9.658 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.665 8.273 3.335 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.862 7.672 2.719 1.00 0.00 H new ATOM 246 N GLY A 22 -1.913 8.553 -0.330 1.00 0.00 N ATOM 247 CA GLY A 22 -1.456 9.186 -1.554 1.00 0.00 C ATOM 248 C GLY A 22 -0.805 10.532 -1.302 1.00 0.00 C ATOM 249 O GLY A 22 -1.020 11.482 -2.053 1.00 0.00 O ATOM 0 H GLY A 22 -1.170 8.211 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.744 8.530 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.301 9.315 -2.230 1.00 0.00 H new ATOM 253 N GLU A 23 -0.008 10.613 -0.241 1.00 0.00 N ATOM 254 CA GLU A 23 0.674 11.854 0.109 1.00 0.00 C ATOM 255 C GLU A 23 2.188 11.662 0.108 1.00 0.00 C ATOM 256 O GLU A 23 2.684 10.554 -0.100 1.00 0.00 O ATOM 257 CB GLU A 23 0.212 12.346 1.482 1.00 0.00 C ATOM 258 CG GLU A 23 -1.247 12.769 1.518 1.00 0.00 C ATOM 259 CD GLU A 23 -1.492 14.083 0.803 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.525 14.854 0.629 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.651 14.340 0.416 1.00 0.00 O ATOM 0 H GLU A 23 0.181 9.835 0.391 1.00 0.00 H new ATOM 0 HA GLU A 23 0.420 12.602 -0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.370 11.554 2.214 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.833 13.189 1.785 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.858 11.991 1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.570 12.859 2.555 1.00 0.00 H new ATOM 268 N HIS A 24 2.916 12.749 0.340 1.00 0.00 N ATOM 269 CA HIS A 24 4.374 12.701 0.367 1.00 0.00 C ATOM 270 C HIS A 24 4.866 11.705 1.412 1.00 0.00 C ATOM 271 O HIS A 24 4.169 11.415 2.386 1.00 0.00 O ATOM 272 CB HIS A 24 4.946 14.089 0.658 1.00 0.00 C ATOM 273 CG HIS A 24 6.235 14.366 -0.051 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.466 13.826 0.107 1.00 0.00 N flip ATOM 275 CD2 HIS A 24 6.355 15.302 -1.057 1.00 0.00 C flip ATOM 276 CE1 HIS A 24 8.298 14.438 -0.798 1.00 0.00 C flip ATOM 277 NE2 HIS A 24 7.603 15.324 -1.488 1.00 0.00 N flip ATOM 0 H HIS A 24 2.521 13.674 0.512 1.00 0.00 H new ATOM 0 HA HIS A 24 4.720 12.372 -0.613 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.213 14.843 0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.102 14.191 1.732 1.00 0.00 H new ATOM 0 HD1 HIS A 24 7.727 13.100 0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.553 15.920 -1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.350 14.229 -0.925 1.00 0.00 H new ATOM 285 N LEU A 25 6.070 11.183 1.204 1.00 0.00 N ATOM 286 CA LEU A 25 6.655 10.218 2.129 1.00 0.00 C ATOM 287 C LEU A 25 7.980 10.731 2.684 1.00 0.00 C ATOM 288 O LEU A 25 8.674 11.516 2.037 1.00 0.00 O ATOM 289 CB LEU A 25 6.868 8.875 1.428 1.00 0.00 C ATOM 290 CG LEU A 25 5.642 7.967 1.330 1.00 0.00 C ATOM 291 CD1 LEU A 25 5.797 6.983 0.181 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.420 7.228 2.641 1.00 0.00 C ATOM 0 H LEU A 25 6.660 11.411 0.404 1.00 0.00 H new ATOM 0 HA LEU A 25 5.963 10.081 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.234 9.068 0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.655 8.334 1.954 1.00 0.00 H new ATOM 0 HG LEU A 25 4.768 8.588 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.915 6.345 0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.907 7.531 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.681 6.367 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.543 6.586 2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.295 6.618 2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.263 7.949 3.443 1.00 0.00 H new ATOM 304 N TYR A 26 8.327 10.280 3.885 1.00 0.00 N ATOM 305 CA TYR A 26 9.568 10.693 4.527 1.00 0.00 C ATOM 306 C TYR A 26 10.609 9.579 4.469 1.00 0.00 C ATOM 307 O TYR A 26 10.294 8.408 4.683 1.00 0.00 O ATOM 308 CB TYR A 26 9.308 11.087 5.982 1.00 0.00 C ATOM 309 CG TYR A 26 10.227 12.176 6.488 1.00 0.00 C ATOM 310 CD1 TYR A 26 10.056 13.497 6.091 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.267 11.885 7.362 1.00 0.00 C ATOM 312 CE1 TYR A 26 10.893 14.495 6.550 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.108 12.876 7.828 1.00 0.00 C ATOM 314 CZ TYR A 26 11.917 14.180 7.419 1.00 0.00 C ATOM 315 OH TYR A 26 12.754 15.171 7.879 1.00 0.00 O ATOM 0 H TYR A 26 7.765 9.628 4.433 1.00 0.00 H new ATOM 0 HA TYR A 26 9.956 11.557 3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.275 11.420 6.080 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.420 10.206 6.614 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.255 13.747 5.412 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.420 10.865 7.683 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.747 15.516 6.230 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.910 12.632 8.508 1.00 0.00 H new ATOM 0 HH TYR A 26 13.421 14.782 8.483 1.00 0.00 H new ATOM 325 N VAL A 27 11.851 9.953 4.178 1.00 0.00 N ATOM 326 CA VAL A 27 12.940 8.987 4.093 1.00 0.00 C ATOM 327 C VAL A 27 12.897 8.006 5.259 1.00 0.00 C ATOM 328 O VAL A 27 13.417 6.893 5.169 1.00 0.00 O ATOM 329 CB VAL A 27 14.311 9.687 4.076 1.00 0.00 C ATOM 330 CG1 VAL A 27 14.520 10.420 2.760 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.436 10.642 5.254 1.00 0.00 C ATOM 0 H VAL A 27 12.128 10.918 3.997 1.00 0.00 H new ATOM 0 HA VAL A 27 12.807 8.442 3.158 1.00 0.00 H new ATOM 0 HB VAL A 27 15.088 8.928 4.169 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.494 10.909 2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.477 9.708 1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.739 11.170 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.411 11.128 5.226 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.652 11.397 5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.334 10.086 6.186 1.00 0.00 H new ATOM 341 N LEU A 28 12.272 8.425 6.355 1.00 0.00 N ATOM 342 CA LEU A 28 12.160 7.583 7.541 1.00 0.00 C ATOM 343 C LEU A 28 10.756 7.001 7.664 1.00 0.00 C ATOM 344 O LEU A 28 10.569 5.787 7.594 1.00 0.00 O ATOM 345 CB LEU A 28 12.503 8.388 8.796 1.00 0.00 C ATOM 346 CG LEU A 28 13.966 8.807 8.945 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.112 9.857 10.035 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.839 7.598 9.247 1.00 0.00 C ATOM 0 H LEU A 28 11.835 9.342 6.446 1.00 0.00 H new ATOM 0 HA LEU A 28 12.867 6.760 7.441 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.886 9.286 8.807 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.224 7.798 9.669 1.00 0.00 H new ATOM 0 HG LEU A 28 14.297 9.243 8.002 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.160 10.143 10.127 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.518 10.734 9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.763 9.448 10.983 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.877 7.915 9.350 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.508 7.133 10.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.759 6.878 8.432 1.00 0.00 H new ATOM 360 N GLU A 29 9.772 7.876 7.847 1.00 0.00 N ATOM 361 CA GLU A 29 8.384 7.448 7.978 1.00 0.00 C ATOM 362 C GLU A 29 8.040 6.388 6.936 1.00 0.00 C ATOM 363 O GLU A 29 7.477 5.343 7.260 1.00 0.00 O ATOM 364 CB GLU A 29 7.442 8.645 7.835 1.00 0.00 C ATOM 365 CG GLU A 29 7.726 9.765 8.821 1.00 0.00 C ATOM 366 CD GLU A 29 6.947 9.616 10.114 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.929 8.892 10.112 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.354 10.223 11.126 1.00 0.00 O ATOM 0 H GLU A 29 9.910 8.885 7.908 1.00 0.00 H new ATOM 0 HA GLU A 29 8.258 7.012 8.969 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.518 9.037 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.415 8.306 7.969 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.793 9.786 9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.478 10.721 8.360 1.00 0.00 H new ATOM 375 N ARG A 30 8.383 6.667 5.682 1.00 0.00 N ATOM 376 CA ARG A 30 8.110 5.740 4.591 1.00 0.00 C ATOM 377 C ARG A 30 8.527 4.320 4.966 1.00 0.00 C ATOM 378 O ARG A 30 9.457 4.121 5.748 1.00 0.00 O ATOM 379 CB ARG A 30 8.844 6.180 3.323 1.00 0.00 C ATOM 380 CG ARG A 30 10.327 5.845 3.331 1.00 0.00 C ATOM 381 CD ARG A 30 11.106 6.745 2.384 1.00 0.00 C ATOM 382 NE ARG A 30 10.648 6.614 1.004 1.00 0.00 N ATOM 383 CZ ARG A 30 10.805 7.559 0.084 1.00 0.00 C ATOM 384 NH1 ARG A 30 11.407 8.699 0.396 1.00 0.00 N ATOM 385 NH2 ARG A 30 10.361 7.366 -1.151 1.00 0.00 N ATOM 0 H ARG A 30 8.850 7.528 5.397 1.00 0.00 H new ATOM 0 HA ARG A 30 7.036 5.747 4.402 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.377 5.705 2.460 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.724 7.256 3.199 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.720 5.952 4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.467 4.803 3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.003 7.782 2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.166 6.498 2.439 1.00 0.00 H new ATOM 0 HE ARG A 30 10.182 5.749 0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.751 8.851 1.344 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.526 9.423 -0.312 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.898 6.491 -1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.483 8.093 -1.856 1.00 0.00 H new ATOM 399 N LEU A 31 7.832 3.337 4.405 1.00 0.00 N ATOM 400 CA LEU A 31 8.129 1.936 4.681 1.00 0.00 C ATOM 401 C LEU A 31 8.373 1.166 3.387 1.00 0.00 C ATOM 402 O LEU A 31 7.432 0.827 2.668 1.00 0.00 O ATOM 403 CB LEU A 31 6.979 1.294 5.460 1.00 0.00 C ATOM 404 CG LEU A 31 7.108 1.314 6.983 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.744 2.684 7.533 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.231 0.237 7.606 1.00 0.00 C ATOM 0 H LEU A 31 7.059 3.484 3.756 1.00 0.00 H new ATOM 0 HA LEU A 31 9.036 1.895 5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.054 1.801 5.187 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.882 0.258 5.137 1.00 0.00 H new ATOM 0 HG LEU A 31 8.146 1.106 7.243 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.842 2.678 8.619 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.413 3.435 7.112 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.715 2.923 7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.335 0.265 8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.190 0.415 7.337 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.539 -0.741 7.237 1.00 0.00 H new ATOM 418 N CYS A 32 9.640 0.893 3.098 1.00 0.00 N ATOM 419 CA CYS A 32 10.008 0.161 1.890 1.00 0.00 C ATOM 420 C CYS A 32 9.519 -1.282 1.959 1.00 0.00 C ATOM 421 O CYS A 32 10.201 -2.154 2.497 1.00 0.00 O ATOM 422 CB CYS A 32 11.525 0.190 1.694 1.00 0.00 C ATOM 423 SG CYS A 32 12.465 -0.407 3.119 1.00 0.00 S ATOM 0 H CYS A 32 10.430 1.167 3.683 1.00 0.00 H new ATOM 0 HA CYS A 32 9.530 0.647 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.780 -0.416 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.832 1.212 1.472 1.00 0.00 H new ATOM 0 HG CYS A 32 11.975 -1.543 3.517 1.00 0.00 H new ATOM 429 N VAL A 33 8.333 -1.526 1.411 1.00 0.00 N ATOM 430 CA VAL A 33 7.752 -2.863 1.410 1.00 0.00 C ATOM 431 C VAL A 33 7.476 -3.341 -0.011 1.00 0.00 C ATOM 432 O VAL A 33 6.504 -2.924 -0.639 1.00 0.00 O ATOM 433 CB VAL A 33 6.442 -2.906 2.218 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.838 -4.302 2.183 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.685 -2.458 3.651 1.00 0.00 C ATOM 0 H VAL A 33 7.756 -0.815 0.962 1.00 0.00 H new ATOM 0 HA VAL A 33 8.480 -3.525 1.878 1.00 0.00 H new ATOM 0 HB VAL A 33 5.732 -2.217 1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.913 -4.313 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.626 -4.581 1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.542 -5.014 2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.748 -2.495 4.207 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.412 -3.120 4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.069 -1.438 3.653 1.00 0.00 H new ATOM 445 N ASN A 34 8.338 -4.220 -0.512 1.00 0.00 N ATOM 446 CA ASN A 34 8.187 -4.755 -1.860 1.00 0.00 C ATOM 447 C ASN A 34 8.317 -3.649 -2.903 1.00 0.00 C ATOM 448 O ASN A 34 7.775 -3.751 -4.002 1.00 0.00 O ATOM 449 CB ASN A 34 6.832 -5.452 -2.006 1.00 0.00 C ATOM 450 CG ASN A 34 6.701 -6.657 -1.095 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.879 -6.555 0.119 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.389 -7.808 -1.679 1.00 0.00 N ATOM 0 H ASN A 34 9.148 -4.577 -0.005 1.00 0.00 H new ATOM 0 HA ASN A 34 8.982 -5.482 -2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.035 -4.742 -1.782 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.698 -5.766 -3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.288 -8.654 -1.118 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.250 -7.846 -2.689 1.00 0.00 H new ATOM 459 N GLY A 35 9.041 -2.592 -2.549 1.00 0.00 N ATOM 460 CA GLY A 35 9.231 -1.482 -3.464 1.00 0.00 C ATOM 461 C GLY A 35 8.301 -0.322 -3.169 1.00 0.00 C ATOM 462 O GLY A 35 8.661 0.839 -3.373 1.00 0.00 O ATOM 0 H GLY A 35 9.500 -2.485 -1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.264 -1.139 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.066 -1.825 -4.485 1.00 0.00 H new ATOM 466 N HIS A 36 7.102 -0.634 -2.689 1.00 0.00 N ATOM 467 CA HIS A 36 6.117 0.393 -2.367 1.00 0.00 C ATOM 468 C HIS A 36 6.362 0.961 -0.972 1.00 0.00 C ATOM 469 O HIS A 36 6.832 0.259 -0.078 1.00 0.00 O ATOM 470 CB HIS A 36 4.703 -0.182 -2.454 1.00 0.00 C ATOM 471 CG HIS A 36 4.412 -0.862 -3.757 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.529 -0.232 -4.978 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.009 -2.126 -4.025 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.209 -1.079 -5.940 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.890 -2.235 -5.389 1.00 0.00 N ATOM 0 H HIS A 36 6.789 -1.589 -2.514 1.00 0.00 H new ATOM 0 HA HIS A 36 6.219 1.200 -3.093 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.559 -0.894 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.983 0.622 -2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.817 -2.904 -3.301 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.209 -0.862 -6.998 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.602 -3.073 -5.894 1.00 0.00 H new ATOM 483 N PHE A 37 6.040 2.239 -0.795 1.00 0.00 N ATOM 484 CA PHE A 37 6.227 2.902 0.490 1.00 0.00 C ATOM 485 C PHE A 37 4.883 3.192 1.153 1.00 0.00 C ATOM 486 O PHE A 37 3.909 3.535 0.484 1.00 0.00 O ATOM 487 CB PHE A 37 7.009 4.205 0.307 1.00 0.00 C ATOM 488 CG PHE A 37 8.436 3.993 -0.109 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.406 3.681 0.830 1.00 0.00 C ATOM 490 CD2 PHE A 37 8.808 4.106 -1.439 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.721 3.487 0.450 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.122 3.913 -1.825 1.00 0.00 C ATOM 493 CZ PHE A 37 11.079 3.602 -0.880 1.00 0.00 C ATOM 0 H PHE A 37 5.649 2.835 -1.525 1.00 0.00 H new ATOM 0 HA PHE A 37 6.795 2.233 1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.508 4.818 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.991 4.765 1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.132 3.588 1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.063 4.348 -2.183 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.468 3.246 1.192 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.399 4.006 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.105 3.449 -1.179 1.00 0.00 H new ATOM 503 N PHE A 38 4.840 3.050 2.474 1.00 0.00 N ATOM 504 CA PHE A 38 3.616 3.295 3.229 1.00 0.00 C ATOM 505 C PHE A 38 3.916 4.046 4.523 1.00 0.00 C ATOM 506 O PHE A 38 4.957 3.838 5.147 1.00 0.00 O ATOM 507 CB PHE A 38 2.914 1.972 3.545 1.00 0.00 C ATOM 508 CG PHE A 38 2.714 1.097 2.340 1.00 0.00 C ATOM 509 CD1 PHE A 38 1.783 1.433 1.370 1.00 0.00 C ATOM 510 CD2 PHE A 38 3.457 -0.061 2.178 1.00 0.00 C ATOM 511 CE1 PHE A 38 1.597 0.629 0.262 1.00 0.00 C ATOM 512 CE2 PHE A 38 3.275 -0.868 1.071 1.00 0.00 C ATOM 513 CZ PHE A 38 2.345 -0.522 0.111 1.00 0.00 C ATOM 0 H PHE A 38 5.638 2.767 3.043 1.00 0.00 H new ATOM 0 HA PHE A 38 2.958 3.911 2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.499 1.428 4.286 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.944 2.183 3.996 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.197 2.333 1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.187 -0.336 2.925 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.867 0.901 -0.486 1.00 0.00 H new ATOM 0 HE2 PHE A 38 3.860 -1.769 0.957 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.203 -1.150 -0.756 1.00 0.00 H new ATOM 523 N HIS A 39 2.997 4.920 4.920 1.00 0.00 N ATOM 524 CA HIS A 39 3.162 5.703 6.139 1.00 0.00 C ATOM 525 C HIS A 39 3.111 4.805 7.372 1.00 0.00 C ATOM 526 O HIS A 39 2.292 3.890 7.452 1.00 0.00 O ATOM 527 CB HIS A 39 2.078 6.777 6.232 1.00 0.00 C ATOM 528 CG HIS A 39 2.347 7.975 5.374 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.348 8.711 4.774 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.512 8.565 5.017 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.886 9.701 4.085 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.199 9.635 4.216 1.00 0.00 N ATOM 0 H HIS A 39 2.130 5.104 4.415 1.00 0.00 H new ATOM 0 HA HIS A 39 4.139 6.186 6.102 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.121 6.342 5.944 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.983 7.097 7.270 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.504 8.252 5.308 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.345 10.439 3.512 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.870 10.275 3.791 1.00 0.00 H new ATOM 540 N ARG A 40 3.993 5.073 8.330 1.00 0.00 N ATOM 541 CA ARG A 40 4.050 4.288 9.557 1.00 0.00 C ATOM 542 C ARG A 40 2.667 4.169 10.190 1.00 0.00 C ATOM 543 O ARG A 40 2.376 3.200 10.892 1.00 0.00 O ATOM 544 CB ARG A 40 5.024 4.925 10.550 1.00 0.00 C ATOM 545 CG ARG A 40 6.442 4.389 10.440 1.00 0.00 C ATOM 546 CD ARG A 40 6.552 2.983 11.008 1.00 0.00 C ATOM 547 NE ARG A 40 6.885 2.992 12.431 1.00 0.00 N ATOM 548 CZ ARG A 40 6.605 1.990 13.257 1.00 0.00 C ATOM 549 NH1 ARG A 40 5.991 0.905 12.805 1.00 0.00 N ATOM 550 NH2 ARG A 40 6.939 2.072 14.538 1.00 0.00 N ATOM 0 H ARG A 40 4.677 5.828 8.280 1.00 0.00 H new ATOM 0 HA ARG A 40 4.402 3.288 9.304 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.039 6.003 10.391 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.659 4.757 11.563 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.751 4.385 9.395 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.125 5.052 10.972 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.609 2.457 10.860 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.315 2.429 10.461 1.00 0.00 H new ATOM 0 HE ARG A 40 7.358 3.812 12.810 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.732 0.838 11.821 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.777 0.137 13.442 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.411 2.905 14.890 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.724 1.302 15.171 1.00 0.00 H new ATOM 564 N SER A 41 1.818 5.160 9.938 1.00 0.00 N ATOM 565 CA SER A 41 0.467 5.169 10.487 1.00 0.00 C ATOM 566 C SER A 41 -0.479 4.350 9.614 1.00 0.00 C ATOM 567 O SER A 41 -1.144 3.430 10.091 1.00 0.00 O ATOM 568 CB SER A 41 -0.047 6.604 10.610 1.00 0.00 C ATOM 569 OG SER A 41 0.673 7.321 11.598 1.00 0.00 O ATOM 0 H SER A 41 2.042 5.968 9.357 1.00 0.00 H new ATOM 0 HA SER A 41 0.501 4.717 11.478 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.045 7.110 9.649 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.107 6.593 10.864 1.00 0.00 H new ATOM 0 HG SER A 41 0.326 8.236 11.656 1.00 0.00 H new ATOM 575 N CYS A 42 -0.535 4.693 8.331 1.00 0.00 N ATOM 576 CA CYS A 42 -1.399 3.992 7.389 1.00 0.00 C ATOM 577 C CYS A 42 -1.121 2.491 7.408 1.00 0.00 C ATOM 578 O CYS A 42 -2.031 1.683 7.596 1.00 0.00 O ATOM 579 CB CYS A 42 -1.198 4.541 5.975 1.00 0.00 C ATOM 580 SG CYS A 42 -1.665 6.291 5.783 1.00 0.00 S ATOM 0 H CYS A 42 0.008 5.452 7.920 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.433 4.156 7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.151 4.423 5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.783 3.941 5.278 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.457 6.663 4.555 1.00 0.00 H new ATOM 585 N PHE A 43 0.142 2.127 7.213 1.00 0.00 N ATOM 586 CA PHE A 43 0.540 0.724 7.207 1.00 0.00 C ATOM 587 C PHE A 43 -0.118 -0.033 8.357 1.00 0.00 C ATOM 588 O PHE A 43 0.413 -0.082 9.467 1.00 0.00 O ATOM 589 CB PHE A 43 2.062 0.603 7.308 1.00 0.00 C ATOM 590 CG PHE A 43 2.584 -0.748 6.910 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.188 -1.335 5.719 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.470 -1.430 7.728 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.667 -2.579 5.352 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.952 -2.674 7.365 1.00 0.00 C ATOM 595 CZ PHE A 43 3.550 -3.249 6.175 1.00 0.00 C ATOM 0 H PHE A 43 0.907 2.783 7.057 1.00 0.00 H new ATOM 0 HA PHE A 43 0.208 0.283 6.267 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.522 1.362 6.675 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.368 0.814 8.333 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.498 -0.815 5.071 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.788 -0.985 8.659 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.350 -3.027 4.421 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.642 -3.196 8.011 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.926 -4.220 5.889 1.00 0.00 H new ATOM 605 N ARG A 44 -1.278 -0.622 8.083 1.00 0.00 N ATOM 606 CA ARG A 44 -2.010 -1.375 9.094 1.00 0.00 C ATOM 607 C ARG A 44 -2.698 -2.588 8.476 1.00 0.00 C ATOM 608 O ARG A 44 -2.746 -2.733 7.254 1.00 0.00 O ATOM 609 CB ARG A 44 -3.046 -0.480 9.776 1.00 0.00 C ATOM 610 CG ARG A 44 -2.434 0.620 10.628 1.00 0.00 C ATOM 611 CD ARG A 44 -3.466 1.673 11.003 1.00 0.00 C ATOM 612 NE ARG A 44 -2.864 2.801 11.710 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.566 3.702 12.387 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.888 3.608 12.450 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.947 4.701 13.004 1.00 0.00 N ATOM 0 H ARG A 44 -1.731 -0.592 7.169 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.295 -1.725 9.839 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.680 -0.027 9.014 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.691 -1.097 10.402 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.009 0.187 11.533 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.614 1.090 10.084 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.961 2.033 10.101 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.235 1.221 11.630 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.849 2.902 11.682 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.368 2.842 11.978 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.424 4.302 12.971 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.931 4.777 12.958 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.487 5.393 13.524 1.00 0.00 H new ATOM 629 N CYS A 45 -3.230 -3.458 9.328 1.00 0.00 N ATOM 630 CA CYS A 45 -3.915 -4.660 8.867 1.00 0.00 C ATOM 631 C CYS A 45 -5.086 -4.303 7.955 1.00 0.00 C ATOM 632 O CYS A 45 -5.520 -3.152 7.906 1.00 0.00 O ATOM 633 CB CYS A 45 -4.415 -5.477 10.060 1.00 0.00 C ATOM 634 SG CYS A 45 -5.010 -7.143 9.624 1.00 0.00 S ATOM 0 H CYS A 45 -3.200 -3.353 10.342 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.203 -5.258 8.298 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.608 -5.570 10.787 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.222 -4.931 10.548 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.585 -8.000 10.504 1.00 0.00 H new ATOM 639 N HIS A 46 -5.592 -5.298 7.234 1.00 0.00 N ATOM 640 CA HIS A 46 -6.713 -5.090 6.324 1.00 0.00 C ATOM 641 C HIS A 46 -8.013 -5.601 6.938 1.00 0.00 C ATOM 642 O HIS A 46 -9.083 -5.484 6.339 1.00 0.00 O ATOM 643 CB HIS A 46 -6.453 -5.794 4.992 1.00 0.00 C ATOM 644 CG HIS A 46 -7.633 -5.784 4.069 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.745 -6.555 4.046 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.756 -4.904 3.015 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.513 -6.130 2.990 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.895 -5.132 2.385 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.244 -6.256 7.262 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.812 -4.019 6.147 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.610 -5.314 4.495 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.163 -6.827 5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.034 -4.147 2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.467 -6.545 2.701 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.238 -4.624 1.570 1.00 0.00 H new ATOM 656 N THR A 47 -7.914 -6.168 8.136 1.00 0.00 N ATOM 657 CA THR A 47 -9.081 -6.698 8.830 1.00 0.00 C ATOM 658 C THR A 47 -9.282 -6.008 10.174 1.00 0.00 C ATOM 659 O THR A 47 -10.413 -5.774 10.601 1.00 0.00 O ATOM 660 CB THR A 47 -8.957 -8.216 9.059 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.188 -8.917 7.831 1.00 0.00 O ATOM 662 CG2 THR A 47 -9.947 -8.687 10.112 1.00 0.00 C ATOM 0 H THR A 47 -7.037 -6.272 8.646 1.00 0.00 H new ATOM 0 HA THR A 47 -9.943 -6.503 8.192 1.00 0.00 H new ATOM 0 HB THR A 47 -7.948 -8.427 9.413 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.106 -9.881 7.984 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.841 -9.762 10.256 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.749 -8.173 11.053 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.962 -8.464 9.783 1.00 0.00 H new ATOM 670 N CYS A 48 -8.177 -5.682 10.838 1.00 0.00 N ATOM 671 CA CYS A 48 -8.232 -5.018 12.135 1.00 0.00 C ATOM 672 C CYS A 48 -7.538 -3.660 12.079 1.00 0.00 C ATOM 673 O CYS A 48 -7.537 -2.913 13.057 1.00 0.00 O ATOM 674 CB CYS A 48 -7.579 -5.893 13.207 1.00 0.00 C ATOM 675 SG CYS A 48 -5.866 -6.383 12.825 1.00 0.00 S ATOM 0 H CYS A 48 -7.233 -5.867 10.499 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.280 -4.861 12.392 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.589 -5.355 14.155 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.181 -6.792 13.344 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.804 -6.831 11.606 1.00 0.00 H new ATOM 680 N GLU A 49 -6.950 -3.348 10.929 1.00 0.00 N ATOM 681 CA GLU A 49 -6.253 -2.080 10.747 1.00 0.00 C ATOM 682 C GLU A 49 -5.301 -1.811 11.908 1.00 0.00 C ATOM 683 O GLU A 49 -5.332 -0.741 12.515 1.00 0.00 O ATOM 684 CB GLU A 49 -7.259 -0.934 10.621 1.00 0.00 C ATOM 685 CG GLU A 49 -8.258 -1.122 9.492 1.00 0.00 C ATOM 686 CD GLU A 49 -9.466 -0.215 9.625 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.299 0.932 10.089 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.579 -0.653 9.264 1.00 0.00 O ATOM 0 H GLU A 49 -6.942 -3.955 10.110 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.669 -2.144 9.829 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.801 -0.833 11.561 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.717 -0.002 10.464 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.765 -0.927 8.540 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.588 -2.161 9.473 1.00 0.00 H new ATOM 695 N ALA A 50 -4.456 -2.791 12.212 1.00 0.00 N ATOM 696 CA ALA A 50 -3.494 -2.660 13.299 1.00 0.00 C ATOM 697 C ALA A 50 -2.097 -2.363 12.764 1.00 0.00 C ATOM 698 O ALA A 50 -1.618 -3.029 11.845 1.00 0.00 O ATOM 699 CB ALA A 50 -3.479 -3.924 14.146 1.00 0.00 C ATOM 0 H ALA A 50 -4.418 -3.684 11.721 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.801 -1.821 13.923 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.756 -3.812 14.954 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.470 -4.092 14.567 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.200 -4.775 13.525 1.00 0.00 H new ATOM 705 N THR A 51 -1.447 -1.358 13.343 1.00 0.00 N ATOM 706 CA THR A 51 -0.107 -0.972 12.923 1.00 0.00 C ATOM 707 C THR A 51 0.760 -2.197 12.655 1.00 0.00 C ATOM 708 O THR A 51 1.276 -2.821 13.584 1.00 0.00 O ATOM 709 CB THR A 51 0.583 -0.092 13.983 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.273 0.997 14.347 1.00 0.00 O ATOM 711 CG2 THR A 51 1.905 0.449 13.461 1.00 0.00 C ATOM 0 H THR A 51 -1.828 -0.797 14.105 1.00 0.00 H new ATOM 0 HA THR A 51 -0.218 -0.400 12.002 1.00 0.00 H new ATOM 0 HB THR A 51 0.782 -0.707 14.860 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.172 1.551 15.022 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.373 1.067 14.227 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.565 -0.382 13.212 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.726 1.050 12.570 1.00 0.00 H new ATOM 719 N LEU A 52 0.917 -2.537 11.381 1.00 0.00 N ATOM 720 CA LEU A 52 1.723 -3.689 10.990 1.00 0.00 C ATOM 721 C LEU A 52 3.209 -3.408 11.193 1.00 0.00 C ATOM 722 O LEU A 52 3.850 -2.771 10.357 1.00 0.00 O ATOM 723 CB LEU A 52 1.456 -4.050 9.528 1.00 0.00 C ATOM 724 CG LEU A 52 0.007 -4.381 9.172 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.147 -4.561 7.670 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.452 -5.631 9.910 1.00 0.00 C ATOM 0 H LEU A 52 0.497 -2.032 10.601 1.00 0.00 H new ATOM 0 HA LEU A 52 1.441 -4.530 11.623 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.781 -3.218 8.904 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.078 -4.906 9.267 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.622 -3.547 9.484 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.185 -4.796 7.436 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.140 -3.640 7.162 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.494 -5.376 7.334 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.486 -5.851 9.644 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.182 -6.472 9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.381 -5.465 10.985 1.00 0.00 H new ATOM 738 N TRP A 53 3.749 -3.889 12.307 1.00 0.00 N ATOM 739 CA TRP A 53 5.160 -3.692 12.619 1.00 0.00 C ATOM 740 C TRP A 53 6.047 -4.398 11.599 1.00 0.00 C ATOM 741 O TRP A 53 5.645 -5.370 10.960 1.00 0.00 O ATOM 742 CB TRP A 53 5.469 -4.206 14.025 1.00 0.00 C ATOM 743 CG TRP A 53 4.427 -3.835 15.036 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.290 -4.529 15.334 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.426 -2.679 15.881 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.581 -3.875 16.313 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.258 -2.737 16.666 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.299 -1.601 16.053 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.942 -1.759 17.605 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.984 -0.631 16.985 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.815 -0.715 17.752 1.00 0.00 C ATOM 0 H TRP A 53 3.232 -4.418 13.009 1.00 0.00 H new ATOM 0 HA TRP A 53 5.370 -2.623 12.577 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.565 -5.291 13.994 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.433 -3.810 14.345 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.991 -5.457 14.868 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.695 -4.186 16.712 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.204 -1.528 15.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.040 -1.822 18.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.651 0.207 17.125 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.598 0.059 18.473 1.00 0.00 H new ATOM 762 N PRO A 54 7.282 -3.900 11.442 1.00 0.00 N ATOM 763 CA PRO A 54 8.252 -4.469 10.501 1.00 0.00 C ATOM 764 C PRO A 54 8.754 -5.838 10.945 1.00 0.00 C ATOM 765 O PRO A 54 9.739 -6.351 10.414 1.00 0.00 O ATOM 766 CB PRO A 54 9.395 -3.451 10.510 1.00 0.00 C ATOM 767 CG PRO A 54 9.294 -2.779 11.836 1.00 0.00 C ATOM 768 CD PRO A 54 7.828 -2.742 12.170 1.00 0.00 C ATOM 0 HA PRO A 54 7.817 -4.632 9.515 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.361 -3.940 10.387 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.294 -2.735 9.695 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.854 -3.326 12.595 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.711 -1.773 11.796 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.658 -2.826 13.243 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.366 -1.810 11.846 1.00 0.00 H new ATOM 776 N GLY A 55 8.071 -6.427 11.922 1.00 0.00 N ATOM 777 CA GLY A 55 8.464 -7.732 12.421 1.00 0.00 C ATOM 778 C GLY A 55 7.286 -8.533 12.940 1.00 0.00 C ATOM 779 O GLY A 55 7.413 -9.276 13.912 1.00 0.00 O ATOM 0 H GLY A 55 7.252 -6.023 12.377 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.956 -8.290 11.624 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.195 -7.607 13.220 1.00 0.00 H new ATOM 783 N GLY A 56 6.136 -8.379 12.291 1.00 0.00 N ATOM 784 CA GLY A 56 4.947 -9.099 12.709 1.00 0.00 C ATOM 785 C GLY A 56 3.805 -8.953 11.724 1.00 0.00 C ATOM 786 O GLY A 56 2.679 -8.635 12.110 1.00 0.00 O ATOM 0 H GLY A 56 6.006 -7.769 11.484 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.188 -10.155 12.827 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.629 -8.734 13.686 1.00 0.00 H new ATOM 790 N TYR A 57 4.093 -9.183 10.448 1.00 0.00 N ATOM 791 CA TYR A 57 3.082 -9.071 9.403 1.00 0.00 C ATOM 792 C TYR A 57 3.485 -9.869 8.167 1.00 0.00 C ATOM 793 O TYR A 57 4.655 -10.199 7.983 1.00 0.00 O ATOM 794 CB TYR A 57 2.865 -7.603 9.029 1.00 0.00 C ATOM 795 CG TYR A 57 3.828 -7.098 7.978 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.118 -6.712 8.318 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.447 -7.009 6.645 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.001 -6.249 7.361 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.323 -6.549 5.681 1.00 0.00 C ATOM 800 CZ TYR A 57 5.599 -6.169 6.044 1.00 0.00 C ATOM 801 OH TYR A 57 6.475 -5.710 5.088 1.00 0.00 O ATOM 0 H TYR A 57 5.019 -9.448 10.112 1.00 0.00 H new ATOM 0 HA TYR A 57 2.149 -9.482 9.790 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.845 -7.476 8.666 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.964 -6.990 9.925 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.437 -6.775 9.348 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.449 -7.305 6.357 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.000 -5.951 7.643 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.011 -6.487 4.649 1.00 0.00 H new ATOM 0 HH TYR A 57 6.495 -6.337 4.335 1.00 0.00 H new ATOM 811 N GLU A 58 2.504 -10.174 7.322 1.00 0.00 N ATOM 812 CA GLU A 58 2.756 -10.933 6.103 1.00 0.00 C ATOM 813 C GLU A 58 1.842 -10.467 4.973 1.00 0.00 C ATOM 814 O GLU A 58 0.801 -9.858 5.216 1.00 0.00 O ATOM 815 CB GLU A 58 2.552 -12.428 6.355 1.00 0.00 C ATOM 816 CG GLU A 58 3.785 -13.128 6.900 1.00 0.00 C ATOM 817 CD GLU A 58 4.779 -13.490 5.813 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.718 -12.879 4.726 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.617 -14.385 6.051 1.00 0.00 O ATOM 0 H GLU A 58 1.529 -9.907 7.460 1.00 0.00 H new ATOM 0 HA GLU A 58 3.790 -10.760 5.805 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.729 -12.560 7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.255 -12.908 5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.271 -12.482 7.631 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.482 -14.033 7.426 1.00 0.00 H new ATOM 826 N GLN A 59 2.242 -10.757 3.739 1.00 0.00 N ATOM 827 CA GLN A 59 1.460 -10.366 2.572 1.00 0.00 C ATOM 828 C GLN A 59 0.913 -11.592 1.848 1.00 0.00 C ATOM 829 O GLN A 59 1.640 -12.276 1.126 1.00 0.00 O ATOM 830 CB GLN A 59 2.314 -9.533 1.615 1.00 0.00 C ATOM 831 CG GLN A 59 1.568 -9.082 0.370 1.00 0.00 C ATOM 832 CD GLN A 59 2.500 -8.630 -0.737 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.718 -8.779 -0.639 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.931 -8.074 -1.801 1.00 0.00 N ATOM 0 H GLN A 59 3.102 -11.261 3.522 1.00 0.00 H new ATOM 0 HA GLN A 59 0.619 -9.763 2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.686 -8.655 2.144 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.184 -10.117 1.315 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.948 -9.901 0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.896 -8.265 0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.917 -7.970 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.508 -7.751 -2.578 1.00 0.00 H new ATOM 843 N HIS A 60 -0.373 -11.866 2.047 1.00 0.00 N ATOM 844 CA HIS A 60 -1.018 -13.010 1.412 1.00 0.00 C ATOM 845 C HIS A 60 -0.932 -12.909 -0.108 1.00 0.00 C ATOM 846 O HIS A 60 -1.384 -11.938 -0.716 1.00 0.00 O ATOM 847 CB HIS A 60 -2.480 -13.104 1.847 1.00 0.00 C ATOM 848 CG HIS A 60 -3.082 -14.459 1.638 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.913 -14.759 0.579 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.967 -15.599 2.359 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.285 -16.024 0.659 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.724 -16.557 1.730 1.00 0.00 N ATOM 0 H HIS A 60 -0.988 -11.312 2.643 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.494 -13.912 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.554 -12.842 2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.063 -12.367 1.294 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.196 -14.106 -0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.388 -15.731 3.261 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.937 -16.536 -0.033 1.00 0.00 H new ATOM 860 N PRO A 61 -0.337 -13.933 -0.737 1.00 0.00 N ATOM 861 CA PRO A 61 -0.178 -13.982 -2.193 1.00 0.00 C ATOM 862 C PRO A 61 -1.506 -14.181 -2.915 1.00 0.00 C ATOM 863 O PRO A 61 -1.693 -13.706 -4.035 1.00 0.00 O ATOM 864 CB PRO A 61 0.735 -15.192 -2.410 1.00 0.00 C ATOM 865 CG PRO A 61 0.505 -16.058 -1.219 1.00 0.00 C ATOM 866 CD PRO A 61 0.224 -15.123 -0.076 1.00 0.00 C ATOM 0 HA PRO A 61 0.225 -13.050 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.487 -15.715 -3.334 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.780 -14.891 -2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.333 -16.735 -1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.378 -16.677 -1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.480 -15.557 0.634 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.131 -14.884 0.479 1.00 0.00 H new ATOM 874 N GLY A 62 -2.428 -14.887 -2.266 1.00 0.00 N ATOM 875 CA GLY A 62 -3.727 -15.136 -2.862 1.00 0.00 C ATOM 876 C GLY A 62 -4.286 -13.915 -3.566 1.00 0.00 C ATOM 877 O GLY A 62 -4.453 -13.915 -4.786 1.00 0.00 O ATOM 0 H GLY A 62 -2.298 -15.291 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.645 -15.957 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.424 -15.455 -2.087 1.00 0.00 H new ATOM 881 N ASP A 63 -4.577 -12.872 -2.796 1.00 0.00 N ATOM 882 CA ASP A 63 -5.122 -11.639 -3.353 1.00 0.00 C ATOM 883 C ASP A 63 -4.007 -10.644 -3.661 1.00 0.00 C ATOM 884 O ASP A 63 -3.866 -10.186 -4.794 1.00 0.00 O ATOM 885 CB ASP A 63 -6.126 -11.015 -2.382 1.00 0.00 C ATOM 886 CG ASP A 63 -7.213 -11.988 -1.970 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.772 -12.665 -2.859 1.00 0.00 O ATOM 888 OD2 ASP A 63 -7.505 -12.073 -0.759 1.00 0.00 O ATOM 0 H ASP A 63 -4.445 -12.856 -1.785 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.634 -11.884 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.599 -10.666 -1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.582 -10.141 -2.847 1.00 0.00 H new ATOM 893 N GLY A 64 -3.219 -10.312 -2.643 1.00 0.00 N ATOM 894 CA GLY A 64 -2.128 -9.372 -2.825 1.00 0.00 C ATOM 895 C GLY A 64 -2.213 -8.194 -1.875 1.00 0.00 C ATOM 896 O GLY A 64 -1.957 -7.054 -2.264 1.00 0.00 O ATOM 0 H GLY A 64 -3.317 -10.677 -1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.179 -9.888 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.134 -9.008 -3.852 1.00 0.00 H new ATOM 900 N HIS A 65 -2.577 -8.468 -0.626 1.00 0.00 N ATOM 901 CA HIS A 65 -2.697 -7.421 0.382 1.00 0.00 C ATOM 902 C HIS A 65 -1.794 -7.710 1.577 1.00 0.00 C ATOM 903 O HIS A 65 -1.024 -8.671 1.567 1.00 0.00 O ATOM 904 CB HIS A 65 -4.149 -7.293 0.845 1.00 0.00 C ATOM 905 CG HIS A 65 -5.044 -6.641 -0.164 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.397 -5.309 -0.107 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.657 -7.145 -1.260 1.00 0.00 C ATOM 908 CE1 HIS A 65 -6.190 -5.023 -1.124 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.363 -6.119 -1.839 1.00 0.00 N ATOM 0 H HIS A 65 -2.794 -9.406 -0.288 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.383 -6.480 -0.069 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.537 -8.285 1.075 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.177 -6.717 1.770 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.601 -8.164 -1.614 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.623 -4.056 -1.335 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.929 -6.192 -2.684 1.00 0.00 H new ATOM 917 N PHE A 66 -1.893 -6.873 2.604 1.00 0.00 N ATOM 918 CA PHE A 66 -1.083 -7.039 3.806 1.00 0.00 C ATOM 919 C PHE A 66 -1.966 -7.245 5.033 1.00 0.00 C ATOM 920 O PHE A 66 -2.784 -6.390 5.373 1.00 0.00 O ATOM 921 CB PHE A 66 -0.182 -5.820 4.011 1.00 0.00 C ATOM 922 CG PHE A 66 0.926 -5.716 3.003 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.095 -6.443 3.161 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.799 -4.893 1.896 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.117 -6.350 2.235 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.817 -4.797 0.966 1.00 0.00 C ATOM 927 CZ PHE A 66 2.978 -5.525 1.136 1.00 0.00 C ATOM 0 H PHE A 66 -2.526 -6.073 2.629 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.461 -7.924 3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.790 -4.917 3.964 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.250 -5.862 5.011 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.209 -7.090 4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.106 -4.320 1.758 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.023 -6.922 2.371 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.704 -4.153 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.775 -5.449 0.411 1.00 0.00 H new ATOM 937 N TYR A 67 -1.796 -8.385 5.692 1.00 0.00 N ATOM 938 CA TYR A 67 -2.579 -8.706 6.880 1.00 0.00 C ATOM 939 C TYR A 67 -1.672 -9.111 8.038 1.00 0.00 C ATOM 940 O TYR A 67 -0.517 -9.488 7.835 1.00 0.00 O ATOM 941 CB TYR A 67 -3.569 -9.831 6.575 1.00 0.00 C ATOM 942 CG TYR A 67 -4.352 -9.620 5.298 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.803 -9.937 4.062 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.641 -9.103 5.329 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.514 -9.745 2.894 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.361 -8.908 4.166 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.793 -9.230 2.951 1.00 0.00 C ATOM 948 OH TYR A 67 -6.505 -9.038 1.789 1.00 0.00 O ATOM 0 H TYR A 67 -1.123 -9.103 5.424 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.132 -7.813 7.171 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.025 -10.773 6.506 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.266 -9.925 7.407 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.802 -10.341 4.014 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.088 -8.849 6.279 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.072 -9.996 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.362 -8.506 4.208 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.388 -8.670 2.003 1.00 0.00 H new ATOM 958 N CYS A 68 -2.203 -9.032 9.253 1.00 0.00 N ATOM 959 CA CYS A 68 -1.444 -9.390 10.445 1.00 0.00 C ATOM 960 C CYS A 68 -1.209 -10.896 10.508 1.00 0.00 C ATOM 961 O CYS A 68 -1.781 -11.658 9.727 1.00 0.00 O ATOM 962 CB CYS A 68 -2.181 -8.925 11.703 1.00 0.00 C ATOM 963 SG CYS A 68 -3.811 -9.703 11.940 1.00 0.00 S ATOM 0 H CYS A 68 -3.157 -8.723 9.438 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.477 -8.891 10.393 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.560 -9.135 12.574 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.310 -7.844 11.657 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.355 -9.248 13.030 1.00 0.00 H new ATOM 968 N LEU A 69 -0.363 -11.318 11.441 1.00 0.00 N ATOM 969 CA LEU A 69 -0.051 -12.734 11.607 1.00 0.00 C ATOM 970 C LEU A 69 -1.155 -13.448 12.380 1.00 0.00 C ATOM 971 O LEU A 69 -0.960 -14.557 12.877 1.00 0.00 O ATOM 972 CB LEU A 69 1.285 -12.900 12.333 1.00 0.00 C ATOM 973 CG LEU A 69 2.447 -12.061 11.800 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.734 -12.405 12.534 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.613 -12.270 10.302 1.00 0.00 C ATOM 0 H LEU A 69 0.119 -10.701 12.094 1.00 0.00 H new ATOM 0 HA LEU A 69 0.022 -13.183 10.617 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.137 -12.654 13.384 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.572 -13.951 12.289 1.00 0.00 H new ATOM 0 HG LEU A 69 2.222 -11.009 11.977 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.550 -11.798 12.141 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.611 -12.203 13.598 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.964 -13.460 12.389 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.444 -11.665 9.940 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.816 -13.322 10.102 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.698 -11.973 9.790 1.00 0.00 H new ATOM 987 N GLN A 70 -2.315 -12.805 12.476 1.00 0.00 N ATOM 988 CA GLN A 70 -3.450 -13.380 13.188 1.00 0.00 C ATOM 989 C GLN A 70 -4.683 -13.436 12.291 1.00 0.00 C ATOM 990 O GLN A 70 -5.615 -14.198 12.547 1.00 0.00 O ATOM 991 CB GLN A 70 -3.756 -12.565 14.446 1.00 0.00 C ATOM 992 CG GLN A 70 -4.927 -13.105 15.251 1.00 0.00 C ATOM 993 CD GLN A 70 -4.545 -14.297 16.106 1.00 0.00 C ATOM 994 OE1 GLN A 70 -3.364 -14.555 16.341 1.00 0.00 O ATOM 995 NE2 GLN A 70 -5.546 -15.032 16.578 1.00 0.00 N ATOM 0 H GLN A 70 -2.493 -11.886 12.070 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.188 -14.397 13.478 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.869 -12.544 15.080 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.967 -11.535 14.159 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.319 -12.314 15.891 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.729 -13.392 14.571 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.510 -14.782 16.358 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.350 -15.846 17.160 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.681 -12.622 11.240 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.800 -12.580 10.305 1.00 0.00 C ATOM 1006 C HIS A 71 -5.383 -13.106 8.935 1.00 0.00 C ATOM 1007 O HIS A 71 -6.223 -13.521 8.135 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.330 -11.151 10.175 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.207 -10.733 11.315 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.733 -9.463 11.433 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.651 -11.424 12.390 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.461 -9.391 12.532 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.429 -10.568 13.131 1.00 0.00 N ATOM 0 H HIS A 71 -3.918 -11.983 11.015 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.592 -13.220 10.695 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.487 -10.464 10.105 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.891 -11.063 9.244 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.434 -12.456 12.622 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -8.992 -8.518 12.882 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.905 -10.803 14.002 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.081 -13.086 8.669 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.553 -13.561 7.395 1.00 0.00 C ATOM 1023 C LEU A 72 -4.184 -14.894 7.007 1.00 0.00 C ATOM 1024 O LEU A 72 -4.028 -15.906 7.690 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.032 -13.708 7.474 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.317 -14.004 6.156 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.939 -12.711 5.451 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.084 -14.862 6.400 1.00 0.00 C ATOM 0 H LEU A 72 -3.372 -12.746 9.319 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.802 -12.826 6.630 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.619 -12.789 7.890 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.800 -14.508 8.177 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.999 -14.558 5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.431 -12.942 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.840 -12.134 5.242 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.275 -12.129 6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.413 -15.063 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.601 -14.334 7.064 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.382 -15.804 6.861 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.914 -14.898 5.881 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.581 -16.100 5.374 1.00 0.00 C ATOM 1042 C PRO A 73 -4.591 -17.136 4.852 1.00 0.00 C ATOM 1043 O PRO A 73 -3.383 -16.901 4.839 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.451 -15.569 4.232 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.768 -14.323 3.785 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.143 -13.728 5.016 1.00 0.00 C ATOM 0 HA PRO A 73 -6.144 -16.613 6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.525 -16.293 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.467 -15.364 4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.012 -14.542 3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.478 -13.630 3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.212 -13.211 4.784 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.802 -13.001 5.490 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.111 -18.282 4.424 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.272 -19.353 3.902 1.00 0.00 C ATOM 1056 C GLN A 74 -5.020 -20.168 2.852 1.00 0.00 C ATOM 1057 O GLN A 74 -6.012 -20.831 3.155 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.807 -20.266 5.038 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.482 -19.846 5.653 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.352 -19.818 4.643 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -0.663 -20.818 4.437 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.156 -18.670 4.006 1.00 0.00 N ATOM 0 H GLN A 74 -6.109 -18.492 4.429 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.400 -18.900 3.430 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.570 -20.282 5.816 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.716 -21.284 4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.590 -18.857 6.099 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.226 -20.533 6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.751 -17.867 4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.410 -18.591 3.314 1.00 0.00 H new