USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=17 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= 2.19 USER MOD Set 1.2: A 48 CYS SG : rot -58:sc= -0.276 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.958 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -8.51! C(o=-7.6!,f=-10!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.65,f=-0.65) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.654 USER MOD Set 3.1: A 18 CYS SG : rot 156:sc= 0.31 USER MOD Set 3.2: A 21 CYS SG : rot -45:sc= -0.13 USER MOD Set 3.3: A 39 HIS : +bothHN:sc= -1.9! C(o=-1.7!,f=-5.5!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HD1:sc= 0.0729 F(o=-1.5,f=0.073) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 70:sc= 0.511 USER MOD Single : A 34 ASN : amide:sc= -0.675 X(o=-0.67,f=-0.61) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -2.08 F(o=-4.3!,f=-2.1) 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 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 60 HIS : no HE2:sc= -6.8! C(o=-6.8!,f=-8.3!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 74 GLN : amide:sc= 0.0678 X(o=0.068,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.520 8.862 -4.496 1.00 0.00 N ATOM 167 CA ASP A 16 7.956 8.910 -3.105 1.00 0.00 C ATOM 168 C ASP A 16 6.828 9.392 -2.198 1.00 0.00 C ATOM 169 O ASP A 16 7.045 10.201 -1.295 1.00 0.00 O ATOM 170 CB ASP A 16 9.171 9.827 -2.960 1.00 0.00 C ATOM 171 CG ASP A 16 10.171 9.646 -4.085 1.00 0.00 C ATOM 172 OD1 ASP A 16 11.035 8.751 -3.973 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.088 10.398 -5.078 1.00 0.00 O ATOM 0 HA ASP A 16 8.235 7.901 -2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.838 10.865 -2.937 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.661 9.628 -2.007 1.00 0.00 H new ATOM 178 N LEU A 17 5.622 8.890 -2.445 1.00 0.00 N ATOM 179 CA LEU A 17 4.459 9.271 -1.651 1.00 0.00 C ATOM 180 C LEU A 17 3.655 8.041 -1.240 1.00 0.00 C ATOM 181 O LEU A 17 3.387 7.159 -2.057 1.00 0.00 O ATOM 182 CB LEU A 17 3.571 10.234 -2.441 1.00 0.00 C ATOM 183 CG LEU A 17 4.300 11.271 -3.296 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.399 11.769 -4.415 1.00 0.00 C ATOM 185 CD2 LEU A 17 4.777 12.432 -2.435 1.00 0.00 C ATOM 0 H LEU A 17 5.425 8.219 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 17 4.813 9.770 -0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.922 9.647 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.926 10.761 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 17 5.172 10.796 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.935 12.506 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.108 10.931 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.507 12.228 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.294 13.160 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.920 12.907 -1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.459 12.061 -1.670 1.00 0.00 H new ATOM 197 N CYS A 18 3.270 7.990 0.031 1.00 0.00 N ATOM 198 CA CYS A 18 2.495 6.870 0.551 1.00 0.00 C ATOM 199 C CYS A 18 1.540 6.331 -0.509 1.00 0.00 C ATOM 200 O CYS A 18 1.034 7.081 -1.343 1.00 0.00 O ATOM 201 CB CYS A 18 1.709 7.300 1.791 1.00 0.00 C ATOM 202 SG CYS A 18 0.807 5.944 2.606 1.00 0.00 S ATOM 0 H CYS A 18 3.482 8.712 0.720 1.00 0.00 H new ATOM 0 HA CYS A 18 3.189 6.076 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.398 7.746 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.998 8.076 1.507 1.00 0.00 H new ATOM 0 HG CYS A 18 0.605 6.246 3.854 1.00 0.00 H new ATOM 207 N ALA A 19 1.298 5.024 -0.470 1.00 0.00 N ATOM 208 CA ALA A 19 0.402 4.384 -1.425 1.00 0.00 C ATOM 209 C ALA A 19 -1.029 4.352 -0.899 1.00 0.00 C ATOM 210 O ALA A 19 -1.985 4.284 -1.673 1.00 0.00 O ATOM 211 CB ALA A 19 0.883 2.975 -1.738 1.00 0.00 C ATOM 0 H ALA A 19 1.710 4.388 0.213 1.00 0.00 H new ATOM 0 HA ALA A 19 0.411 4.971 -2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.204 2.509 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.885 3.019 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.905 2.386 -0.821 1.00 0.00 H new ATOM 217 N LEU A 20 -1.170 4.402 0.421 1.00 0.00 N ATOM 218 CA LEU A 20 -2.486 4.378 1.051 1.00 0.00 C ATOM 219 C LEU A 20 -3.202 5.712 0.869 1.00 0.00 C ATOM 220 O LEU A 20 -4.186 5.806 0.134 1.00 0.00 O ATOM 221 CB LEU A 20 -2.354 4.056 2.541 1.00 0.00 C ATOM 222 CG LEU A 20 -2.441 2.577 2.919 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.069 1.926 2.849 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.040 2.417 4.309 1.00 0.00 C ATOM 0 H LEU A 20 -0.390 4.459 1.076 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.078 3.601 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.398 4.445 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.134 4.594 3.079 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.094 2.076 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.151 0.874 3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.678 2.009 1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.392 2.428 3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.095 1.358 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.413 2.932 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.042 2.846 4.325 1.00 0.00 H new ATOM 236 N CYS A 21 -2.700 6.743 1.540 1.00 0.00 N ATOM 237 CA CYS A 21 -3.289 8.074 1.452 1.00 0.00 C ATOM 238 C CYS A 21 -2.834 8.787 0.182 1.00 0.00 C ATOM 239 O CYS A 21 -3.651 9.296 -0.584 1.00 0.00 O ATOM 240 CB CYS A 21 -2.912 8.904 2.680 1.00 0.00 C ATOM 241 SG CYS A 21 -1.124 8.951 3.026 1.00 0.00 S ATOM 0 H CYS A 21 -1.886 6.682 2.151 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.373 7.963 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.271 9.924 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.429 8.501 3.551 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.630 7.753 2.921 1.00 0.00 H new ATOM 246 N GLY A 22 -1.522 8.819 -0.034 1.00 0.00 N ATOM 247 CA GLY A 22 -0.980 9.472 -1.211 1.00 0.00 C ATOM 248 C GLY A 22 -0.361 10.819 -0.894 1.00 0.00 C ATOM 249 O GLY A 22 -0.562 11.788 -1.626 1.00 0.00 O ATOM 0 H GLY A 22 -0.825 8.404 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.227 8.828 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.773 9.604 -1.947 1.00 0.00 H new ATOM 253 N GLU A 23 0.391 10.881 0.200 1.00 0.00 N ATOM 254 CA GLU A 23 1.038 12.121 0.613 1.00 0.00 C ATOM 255 C GLU A 23 2.553 11.950 0.671 1.00 0.00 C ATOM 256 O GLU A 23 3.074 10.853 0.471 1.00 0.00 O ATOM 257 CB GLU A 23 0.511 12.567 1.978 1.00 0.00 C ATOM 258 CG GLU A 23 -0.959 12.952 1.967 1.00 0.00 C ATOM 259 CD GLU A 23 -1.190 14.353 1.435 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.647 15.310 2.026 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.915 14.492 0.428 1.00 0.00 O ATOM 0 H GLU A 23 0.567 10.088 0.816 1.00 0.00 H new ATOM 0 HA GLU A 23 0.804 12.887 -0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.662 11.762 2.697 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.098 13.418 2.324 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.513 12.239 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.357 12.881 2.979 1.00 0.00 H new ATOM 268 N HIS A 24 3.256 13.045 0.945 1.00 0.00 N ATOM 269 CA HIS A 24 4.712 13.018 1.029 1.00 0.00 C ATOM 270 C HIS A 24 5.179 11.954 2.018 1.00 0.00 C ATOM 271 O HIS A 24 4.413 11.507 2.873 1.00 0.00 O ATOM 272 CB HIS A 24 5.245 14.389 1.448 1.00 0.00 C ATOM 273 CG HIS A 24 6.605 14.695 0.901 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.819 14.179 1.207 1.00 0.00 N flip ATOM 275 CD2 HIS A 24 6.827 15.636 -0.082 1.00 0.00 C flip ATOM 276 CE1 HIS A 24 8.742 14.811 0.410 1.00 0.00 C flip ATOM 277 NE2 HIS A 24 8.118 15.685 -0.359 1.00 0.00 N flip ATOM 0 H HIS A 24 2.841 13.962 1.113 1.00 0.00 H new ATOM 0 HA HIS A 24 5.104 12.770 0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.547 15.158 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.280 14.439 2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.064 16.239 -0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.806 14.624 0.412 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.558 16.294 -1.049 1.00 0.00 H new ATOM 285 N LEU A 25 6.439 11.552 1.895 1.00 0.00 N ATOM 286 CA LEU A 25 7.008 10.539 2.777 1.00 0.00 C ATOM 287 C LEU A 25 8.329 11.016 3.372 1.00 0.00 C ATOM 288 O LEU A 25 9.125 11.670 2.699 1.00 0.00 O ATOM 289 CB LEU A 25 7.223 9.231 2.013 1.00 0.00 C ATOM 290 CG LEU A 25 5.957 8.496 1.571 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.281 7.478 0.488 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.292 7.819 2.760 1.00 0.00 C ATOM 0 H LEU A 25 7.086 11.912 1.193 1.00 0.00 H new ATOM 0 HA LEU A 25 6.305 10.365 3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.823 9.445 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.809 8.559 2.640 1.00 0.00 H new ATOM 0 HG LEU A 25 5.261 9.226 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.368 6.965 0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.712 7.988 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.995 6.751 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.393 7.301 2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.982 7.101 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.024 8.570 3.503 1.00 0.00 H new ATOM 304 N TYR A 26 8.556 10.683 4.638 1.00 0.00 N ATOM 305 CA TYR A 26 9.780 11.077 5.325 1.00 0.00 C ATOM 306 C TYR A 26 10.852 10.000 5.190 1.00 0.00 C ATOM 307 O TYR A 26 10.588 8.903 4.696 1.00 0.00 O ATOM 308 CB TYR A 26 9.496 11.347 6.803 1.00 0.00 C ATOM 309 CG TYR A 26 10.574 12.156 7.489 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.098 13.297 6.893 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.068 11.781 8.732 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.083 14.040 7.515 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.052 12.518 9.362 1.00 0.00 C ATOM 314 CZ TYR A 26 12.556 13.646 8.750 1.00 0.00 C ATOM 315 OH TYR A 26 13.537 14.383 9.373 1.00 0.00 O ATOM 0 H TYR A 26 7.908 10.141 5.209 1.00 0.00 H new ATOM 0 HA TYR A 26 10.149 11.991 4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.546 11.874 6.891 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.382 10.395 7.322 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.729 13.608 5.927 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.676 10.898 9.214 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.480 14.924 7.038 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.424 12.212 10.329 1.00 0.00 H new ATOM 0 HH TYR A 26 13.757 13.972 10.235 1.00 0.00 H new ATOM 325 N VAL A 27 12.063 10.320 5.633 1.00 0.00 N ATOM 326 CA VAL A 27 13.176 9.381 5.564 1.00 0.00 C ATOM 327 C VAL A 27 13.098 8.353 6.687 1.00 0.00 C ATOM 328 O VAL A 27 13.940 7.459 6.785 1.00 0.00 O ATOM 329 CB VAL A 27 14.531 10.109 5.642 1.00 0.00 C ATOM 330 CG1 VAL A 27 14.741 10.980 4.413 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.617 10.939 6.914 1.00 0.00 C ATOM 0 H VAL A 27 12.299 11.223 6.044 1.00 0.00 H new ATOM 0 HA VAL A 27 13.101 8.872 4.603 1.00 0.00 H new ATOM 0 HB VAL A 27 15.324 9.362 5.668 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.703 11.486 4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.726 10.357 3.519 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.945 11.722 4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.581 11.447 6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.817 11.679 6.920 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.515 10.287 7.782 1.00 0.00 H new ATOM 341 N LEU A 28 12.083 8.486 7.534 1.00 0.00 N ATOM 342 CA LEU A 28 11.894 7.569 8.652 1.00 0.00 C ATOM 343 C LEU A 28 10.509 6.930 8.604 1.00 0.00 C ATOM 344 O LEU A 28 10.348 5.752 8.920 1.00 0.00 O ATOM 345 CB LEU A 28 12.083 8.305 9.979 1.00 0.00 C ATOM 346 CG LEU A 28 13.513 8.361 10.517 1.00 0.00 C ATOM 347 CD1 LEU A 28 13.599 9.302 11.709 1.00 0.00 C ATOM 348 CD2 LEU A 28 13.994 6.969 10.900 1.00 0.00 C ATOM 0 H LEU A 28 11.378 9.220 7.467 1.00 0.00 H new ATOM 0 HA LEU A 28 12.641 6.779 8.572 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.721 9.326 9.860 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.452 7.828 10.729 1.00 0.00 H new ATOM 0 HG LEU A 28 14.162 8.744 9.729 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.624 9.329 12.078 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.297 10.304 11.404 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.938 8.949 12.500 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.014 7.028 11.281 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.342 6.558 11.671 1.00 0.00 H new ATOM 0 HD23 LEU A 28 13.971 6.322 10.023 1.00 0.00 H new ATOM 360 N GLU A 29 9.514 7.717 8.204 1.00 0.00 N ATOM 361 CA GLU A 29 8.144 7.227 8.114 1.00 0.00 C ATOM 362 C GLU A 29 7.984 6.270 6.936 1.00 0.00 C ATOM 363 O GLU A 29 7.489 5.154 7.092 1.00 0.00 O ATOM 364 CB GLU A 29 7.169 8.397 7.970 1.00 0.00 C ATOM 365 CG GLU A 29 7.312 9.447 9.060 1.00 0.00 C ATOM 366 CD GLU A 29 6.183 10.458 9.048 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.022 10.052 9.265 1.00 0.00 O ATOM 368 OE2 GLU A 29 6.459 11.655 8.822 1.00 0.00 O ATOM 0 H GLU A 29 9.631 8.695 7.938 1.00 0.00 H new ATOM 0 HA GLU A 29 7.918 6.686 9.033 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.323 8.869 7.000 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.149 8.012 7.979 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.343 8.954 10.032 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.262 9.967 8.936 1.00 0.00 H new ATOM 375 N ARG A 30 8.408 6.716 5.758 1.00 0.00 N ATOM 376 CA ARG A 30 8.311 5.901 4.553 1.00 0.00 C ATOM 377 C ARG A 30 8.584 4.433 4.866 1.00 0.00 C ATOM 378 O ARG A 30 9.537 4.105 5.574 1.00 0.00 O ATOM 379 CB ARG A 30 9.296 6.399 3.494 1.00 0.00 C ATOM 380 CG ARG A 30 10.693 5.820 3.641 1.00 0.00 C ATOM 381 CD ARG A 30 11.615 6.298 2.530 1.00 0.00 C ATOM 382 NE ARG A 30 13.008 5.943 2.784 1.00 0.00 N ATOM 383 CZ ARG A 30 14.002 6.223 1.948 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.757 6.858 0.810 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.244 5.867 2.249 1.00 0.00 N ATOM 0 H ARG A 30 8.822 7.637 5.612 1.00 0.00 H new ATOM 0 HA ARG A 30 7.296 5.990 4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.911 6.149 2.506 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.355 7.486 3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.107 6.107 4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.640 4.731 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.297 5.863 1.583 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.529 7.380 2.428 1.00 0.00 H new ATOM 0 HE ARG A 30 13.230 5.453 3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.803 7.133 0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.522 7.072 0.170 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.437 5.378 3.123 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.006 6.082 1.606 1.00 0.00 H new ATOM 399 N LEU A 31 7.742 3.554 4.334 1.00 0.00 N ATOM 400 CA LEU A 31 7.891 2.120 4.557 1.00 0.00 C ATOM 401 C LEU A 31 8.334 1.413 3.280 1.00 0.00 C ATOM 402 O LEU A 31 7.509 1.061 2.436 1.00 0.00 O ATOM 403 CB LEU A 31 6.575 1.521 5.055 1.00 0.00 C ATOM 404 CG LEU A 31 6.419 1.409 6.572 1.00 0.00 C ATOM 405 CD1 LEU A 31 4.969 1.623 6.977 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.917 0.057 7.061 1.00 0.00 C ATOM 0 H LEU A 31 6.949 3.809 3.745 1.00 0.00 H new ATOM 0 HA LEU A 31 8.659 1.974 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.755 2.126 4.669 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.466 0.526 4.624 1.00 0.00 H new ATOM 0 HG LEU A 31 7.024 2.187 7.038 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.878 1.540 8.060 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.645 2.615 6.661 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.343 0.868 6.501 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.798 -0.005 8.143 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.340 -0.737 6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.970 -0.057 6.804 1.00 0.00 H new ATOM 418 N CYS A 32 9.640 1.208 3.146 1.00 0.00 N ATOM 419 CA CYS A 32 10.192 0.542 1.971 1.00 0.00 C ATOM 420 C CYS A 32 9.777 -0.925 1.933 1.00 0.00 C ATOM 421 O CYS A 32 10.443 -1.785 2.509 1.00 0.00 O ATOM 422 CB CYS A 32 11.717 0.653 1.967 1.00 0.00 C ATOM 423 SG CYS A 32 12.452 0.661 0.315 1.00 0.00 S ATOM 0 H CYS A 32 10.336 1.493 3.835 1.00 0.00 H new ATOM 0 HA CYS A 32 9.796 1.036 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.005 1.567 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.133 -0.180 2.534 1.00 0.00 H new ATOM 0 HG CYS A 32 12.155 1.775 -0.287 1.00 0.00 H new ATOM 429 N VAL A 33 8.670 -1.204 1.251 1.00 0.00 N ATOM 430 CA VAL A 33 8.165 -2.567 1.137 1.00 0.00 C ATOM 431 C VAL A 33 7.794 -2.897 -0.304 1.00 0.00 C ATOM 432 O VAL A 33 6.876 -2.306 -0.870 1.00 0.00 O ATOM 433 CB VAL A 33 6.933 -2.785 2.036 1.00 0.00 C ATOM 434 CG1 VAL A 33 6.724 -4.268 2.304 1.00 0.00 C ATOM 435 CG2 VAL A 33 7.081 -2.015 3.339 1.00 0.00 C ATOM 0 H VAL A 33 8.106 -0.504 0.769 1.00 0.00 H new ATOM 0 HA VAL A 33 8.966 -3.230 1.463 1.00 0.00 H new ATOM 0 HB VAL A 33 6.053 -2.406 1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.850 -4.403 2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.570 -4.790 1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.603 -4.675 2.804 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.202 -2.181 3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.970 -2.361 3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.178 -0.951 3.124 1.00 0.00 H new ATOM 445 N ASN A 34 8.515 -3.846 -0.892 1.00 0.00 N ATOM 446 CA ASN A 34 8.262 -4.256 -2.269 1.00 0.00 C ATOM 447 C ASN A 34 8.478 -3.092 -3.231 1.00 0.00 C ATOM 448 O ASN A 34 7.901 -3.055 -4.317 1.00 0.00 O ATOM 449 CB ASN A 34 6.835 -4.790 -2.410 1.00 0.00 C ATOM 450 CG ASN A 34 6.634 -6.103 -1.678 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.487 -6.990 -1.727 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.504 -6.233 -0.994 1.00 0.00 N ATOM 0 H ASN A 34 9.279 -4.346 -0.437 1.00 0.00 H new ATOM 0 HA ASN A 34 8.966 -5.049 -2.521 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.133 -4.051 -2.024 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.604 -4.927 -3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.314 -7.094 -0.481 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.825 -5.472 -0.981 1.00 0.00 H new ATOM 459 N GLY A 35 9.314 -2.142 -2.824 1.00 0.00 N ATOM 460 CA GLY A 35 9.593 -0.990 -3.662 1.00 0.00 C ATOM 461 C GLY A 35 8.687 0.185 -3.351 1.00 0.00 C ATOM 462 O GLY A 35 9.074 1.341 -3.528 1.00 0.00 O ATOM 0 H GLY A 35 9.803 -2.149 -1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.632 -0.689 -3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.475 -1.269 -4.709 1.00 0.00 H new ATOM 466 N HIS A 36 7.476 -0.109 -2.887 1.00 0.00 N ATOM 467 CA HIS A 36 6.512 0.933 -2.552 1.00 0.00 C ATOM 468 C HIS A 36 6.787 1.502 -1.163 1.00 0.00 C ATOM 469 O HIS A 36 7.355 0.825 -0.306 1.00 0.00 O ATOM 470 CB HIS A 36 5.088 0.380 -2.617 1.00 0.00 C ATOM 471 CG HIS A 36 4.741 -0.227 -3.941 1.00 0.00 C ATOM 472 ND1 HIS A 36 5.207 0.267 -5.141 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.970 -1.296 -4.250 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.736 -0.470 -6.131 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.982 -1.425 -5.617 1.00 0.00 N ATOM 0 H HIS A 36 7.139 -1.060 -2.735 1.00 0.00 H new ATOM 0 HA HIS A 36 6.615 1.737 -3.281 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.963 -0.372 -1.838 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.385 1.184 -2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.444 -1.929 -3.551 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.934 -0.318 -7.182 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.489 -2.142 -6.149 1.00 0.00 H new ATOM 483 N PHE A 37 6.382 2.749 -0.949 1.00 0.00 N ATOM 484 CA PHE A 37 6.586 3.409 0.335 1.00 0.00 C ATOM 485 C PHE A 37 5.250 3.743 0.994 1.00 0.00 C ATOM 486 O PHE A 37 4.352 4.293 0.357 1.00 0.00 O ATOM 487 CB PHE A 37 7.410 4.684 0.152 1.00 0.00 C ATOM 488 CG PHE A 37 8.851 4.424 -0.184 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.675 3.758 0.710 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.382 4.845 -1.393 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.001 3.518 0.404 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.707 4.607 -1.704 1.00 0.00 C ATOM 493 CZ PHE A 37 11.517 3.942 -0.805 1.00 0.00 C ATOM 0 H PHE A 37 5.911 3.323 -1.648 1.00 0.00 H new ATOM 0 HA PHE A 37 7.130 2.723 0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.963 5.285 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.359 5.274 1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.276 3.423 1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.753 5.365 -2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.633 2.999 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.109 4.941 -2.649 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.553 3.754 -1.047 1.00 0.00 H new ATOM 503 N PHE A 38 5.128 3.406 2.273 1.00 0.00 N ATOM 504 CA PHE A 38 3.902 3.669 3.019 1.00 0.00 C ATOM 505 C PHE A 38 4.212 4.322 4.363 1.00 0.00 C ATOM 506 O PHE A 38 5.347 4.279 4.839 1.00 0.00 O ATOM 507 CB PHE A 38 3.125 2.369 3.238 1.00 0.00 C ATOM 508 CG PHE A 38 3.066 1.493 2.019 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.192 0.815 1.582 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.884 1.350 1.310 1.00 0.00 C ATOM 511 CE1 PHE A 38 4.140 0.008 0.461 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.826 0.544 0.189 1.00 0.00 C ATOM 513 CZ PHE A 38 2.956 -0.127 -0.237 1.00 0.00 C ATOM 0 H PHE A 38 5.862 2.950 2.815 1.00 0.00 H new ATOM 0 HA PHE A 38 3.291 4.356 2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.586 1.812 4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.109 2.611 3.552 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.121 0.918 2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.998 1.874 1.637 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.025 -0.517 0.131 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.898 0.439 -0.354 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.914 -0.756 -1.114 1.00 0.00 H new ATOM 523 N HIS A 39 3.195 4.927 4.968 1.00 0.00 N ATOM 524 CA HIS A 39 3.358 5.590 6.258 1.00 0.00 C ATOM 525 C HIS A 39 3.358 4.573 7.395 1.00 0.00 C ATOM 526 O HIS A 39 2.618 3.589 7.361 1.00 0.00 O ATOM 527 CB HIS A 39 2.243 6.614 6.473 1.00 0.00 C ATOM 528 CG HIS A 39 2.433 7.878 5.694 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.395 8.548 5.081 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.550 8.597 5.431 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.865 9.622 4.473 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.170 9.676 4.670 1.00 0.00 N ATOM 0 H HIS A 39 2.250 4.972 4.587 1.00 0.00 H new ATOM 0 HA HIS A 39 4.318 6.105 6.256 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.290 6.165 6.194 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.183 6.856 7.534 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.417 8.259 5.095 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.553 8.365 5.758 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.281 10.335 3.910 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.794 10.401 4.315 1.00 0.00 H new ATOM 540 N ARG A 40 4.192 4.816 8.400 1.00 0.00 N ATOM 541 CA ARG A 40 4.289 3.921 9.547 1.00 0.00 C ATOM 542 C ARG A 40 2.958 3.840 10.288 1.00 0.00 C ATOM 543 O ARG A 40 2.778 3.002 11.172 1.00 0.00 O ATOM 544 CB ARG A 40 5.388 4.396 10.500 1.00 0.00 C ATOM 545 CG ARG A 40 6.791 4.035 10.040 1.00 0.00 C ATOM 546 CD ARG A 40 7.196 2.651 10.523 1.00 0.00 C ATOM 547 NE ARG A 40 8.635 2.428 10.399 1.00 0.00 N ATOM 548 CZ ARG A 40 9.306 1.543 11.127 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.673 0.802 12.026 1.00 0.00 N ATOM 550 NH2 ARG A 40 10.614 1.398 10.957 1.00 0.00 N ATOM 0 H ARG A 40 4.811 5.626 8.444 1.00 0.00 H new ATOM 0 HA ARG A 40 4.541 2.926 9.179 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.318 5.478 10.611 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.215 3.963 11.485 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.839 4.070 8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.499 4.774 10.414 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.899 2.529 11.564 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.661 1.895 9.948 1.00 0.00 H new ATOM 0 HE ARG A 40 9.152 2.982 9.716 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.668 0.911 12.160 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.191 0.123 12.584 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.105 1.967 10.267 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.129 0.718 11.517 1.00 0.00 H new ATOM 564 N SER A 41 2.028 4.717 9.922 1.00 0.00 N ATOM 565 CA SER A 41 0.715 4.748 10.554 1.00 0.00 C ATOM 566 C SER A 41 -0.341 4.128 9.644 1.00 0.00 C ATOM 567 O SER A 41 -1.264 3.460 10.110 1.00 0.00 O ATOM 568 CB SER A 41 0.326 6.187 10.900 1.00 0.00 C ATOM 569 OG SER A 41 0.235 6.985 9.733 1.00 0.00 O ATOM 0 H SER A 41 2.160 5.416 9.191 1.00 0.00 H new ATOM 0 HA SER A 41 0.767 4.163 11.472 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.630 6.193 11.424 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.064 6.613 11.579 1.00 0.00 H new ATOM 0 HG SER A 41 -0.017 7.899 9.981 1.00 0.00 H new ATOM 575 N CYS A 42 -0.198 4.355 8.343 1.00 0.00 N ATOM 576 CA CYS A 42 -1.139 3.821 7.365 1.00 0.00 C ATOM 577 C CYS A 42 -1.024 2.302 7.274 1.00 0.00 C ATOM 578 O CYS A 42 -2.011 1.584 7.437 1.00 0.00 O ATOM 579 CB CYS A 42 -0.888 4.446 5.991 1.00 0.00 C ATOM 580 SG CYS A 42 -1.687 6.066 5.754 1.00 0.00 S ATOM 0 H CYS A 42 0.561 4.905 7.941 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.148 4.073 7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.186 4.558 5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.244 3.761 5.222 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.415 6.514 4.564 1.00 0.00 H new ATOM 585 N PHE A 43 0.186 1.820 7.014 1.00 0.00 N ATOM 586 CA PHE A 43 0.430 0.387 6.901 1.00 0.00 C ATOM 587 C PHE A 43 -0.177 -0.363 8.083 1.00 0.00 C ATOM 588 O PHE A 43 0.441 -0.479 9.141 1.00 0.00 O ATOM 589 CB PHE A 43 1.933 0.108 6.822 1.00 0.00 C ATOM 590 CG PHE A 43 2.263 -1.245 6.261 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.739 -1.652 5.044 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.098 -2.110 6.949 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.041 -2.897 4.526 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.404 -3.356 6.435 1.00 0.00 C ATOM 595 CZ PHE A 43 2.876 -3.750 5.221 1.00 0.00 C ATOM 0 H PHE A 43 1.013 2.401 6.877 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.046 0.034 5.986 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.404 0.873 6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.363 0.193 7.820 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.087 -0.989 4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.515 -1.807 7.898 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.624 -3.203 3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.056 -4.021 6.982 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.115 -4.722 4.816 1.00 0.00 H new ATOM 605 N ARG A 44 -1.390 -0.871 7.894 1.00 0.00 N ATOM 606 CA ARG A 44 -2.082 -1.608 8.944 1.00 0.00 C ATOM 607 C ARG A 44 -2.784 -2.837 8.374 1.00 0.00 C ATOM 608 O ARG A 44 -2.820 -3.037 7.159 1.00 0.00 O ATOM 609 CB ARG A 44 -3.099 -0.706 9.645 1.00 0.00 C ATOM 610 CG ARG A 44 -2.466 0.333 10.555 1.00 0.00 C ATOM 611 CD ARG A 44 -3.474 1.390 10.979 1.00 0.00 C ATOM 612 NE ARG A 44 -2.866 2.424 11.812 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.468 3.566 12.123 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.689 3.820 11.673 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.849 4.458 12.887 1.00 0.00 N ATOM 0 H ARG A 44 -1.914 -0.786 7.023 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.339 -1.939 9.670 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.701 -0.198 8.892 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.778 -1.325 10.232 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.057 -0.157 11.439 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.632 0.810 10.040 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.912 1.850 10.093 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.288 0.915 11.527 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.927 2.260 12.175 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.169 3.137 11.086 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.149 4.698 11.914 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.910 4.267 13.236 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.313 5.335 13.125 1.00 0.00 H new ATOM 629 N CYS A 45 -3.340 -3.659 9.258 1.00 0.00 N ATOM 630 CA CYS A 45 -4.040 -4.869 8.844 1.00 0.00 C ATOM 631 C CYS A 45 -5.230 -4.530 7.951 1.00 0.00 C ATOM 632 O CYS A 45 -5.653 -3.376 7.873 1.00 0.00 O ATOM 633 CB CYS A 45 -4.514 -5.653 10.069 1.00 0.00 C ATOM 634 SG CYS A 45 -5.110 -7.333 9.692 1.00 0.00 S ATOM 0 H CYS A 45 -3.319 -3.509 10.267 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.344 -5.485 8.274 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.693 -5.722 10.783 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.314 -5.096 10.556 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.667 -8.162 10.590 1.00 0.00 H new ATOM 639 N HIS A 46 -5.766 -5.544 7.279 1.00 0.00 N ATOM 640 CA HIS A 46 -6.908 -5.355 6.392 1.00 0.00 C ATOM 641 C HIS A 46 -8.194 -5.850 7.048 1.00 0.00 C ATOM 642 O HIS A 46 -9.283 -5.706 6.492 1.00 0.00 O ATOM 643 CB HIS A 46 -6.681 -6.088 5.070 1.00 0.00 C ATOM 644 CG HIS A 46 -7.905 -6.165 4.210 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.995 -6.963 4.290 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -8.105 -5.355 3.112 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.826 -6.624 3.251 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -9.266 -5.651 2.555 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.428 -6.505 7.332 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.010 -4.288 6.194 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.889 -5.584 4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.330 -7.098 5.280 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.420 -4.597 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.782 -7.079 3.038 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.662 -5.204 1.728 1.00 0.00 H new ATOM 656 N THR A 47 -8.059 -6.436 8.234 1.00 0.00 N ATOM 657 CA THR A 47 -9.209 -6.955 8.965 1.00 0.00 C ATOM 658 C THR A 47 -9.352 -6.272 10.320 1.00 0.00 C ATOM 659 O THR A 47 -10.457 -6.147 10.850 1.00 0.00 O ATOM 660 CB THR A 47 -9.099 -8.476 9.178 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.351 -9.163 7.946 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.084 -8.947 10.237 1.00 0.00 C ATOM 0 H THR A 47 -7.165 -6.563 8.709 1.00 0.00 H new ATOM 0 HA THR A 47 -10.091 -6.744 8.360 1.00 0.00 H new ATOM 0 HB THR A 47 -8.088 -8.700 9.519 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.277 -10.130 8.090 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.988 -10.025 10.370 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.872 -8.445 11.181 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.100 -8.710 9.920 1.00 0.00 H new ATOM 670 N CYS A 48 -8.230 -5.832 10.877 1.00 0.00 N ATOM 671 CA CYS A 48 -8.230 -5.161 12.172 1.00 0.00 C ATOM 672 C CYS A 48 -7.513 -3.816 12.088 1.00 0.00 C ATOM 673 O CYS A 48 -7.444 -3.077 13.069 1.00 0.00 O ATOM 674 CB CYS A 48 -7.560 -6.044 13.227 1.00 0.00 C ATOM 675 SG CYS A 48 -5.836 -6.488 12.839 1.00 0.00 S ATOM 0 H CYS A 48 -7.308 -5.928 10.452 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.266 -4.983 12.461 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.584 -5.527 14.186 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.142 -6.958 13.343 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.793 -7.104 11.695 1.00 0.00 H new ATOM 680 N GLU A 49 -6.981 -3.508 10.909 1.00 0.00 N ATOM 681 CA GLU A 49 -6.269 -2.253 10.698 1.00 0.00 C ATOM 682 C GLU A 49 -5.313 -1.969 11.853 1.00 0.00 C ATOM 683 O GLU A 49 -5.327 -0.882 12.431 1.00 0.00 O ATOM 684 CB GLU A 49 -7.260 -1.098 10.546 1.00 0.00 C ATOM 685 CG GLU A 49 -8.232 -0.973 11.707 1.00 0.00 C ATOM 686 CD GLU A 49 -9.174 0.206 11.555 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.934 0.235 10.565 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.150 1.100 12.427 1.00 0.00 O ATOM 0 H GLU A 49 -7.030 -4.109 10.087 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.687 -2.345 9.781 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.705 -0.165 10.446 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.825 -1.234 9.624 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.815 -1.891 11.789 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.671 -0.868 12.636 1.00 0.00 H new ATOM 695 N ALA A 50 -4.485 -2.954 12.184 1.00 0.00 N ATOM 696 CA ALA A 50 -3.521 -2.810 13.269 1.00 0.00 C ATOM 697 C ALA A 50 -2.121 -2.544 12.727 1.00 0.00 C ATOM 698 O ALA A 50 -1.642 -3.249 11.839 1.00 0.00 O ATOM 699 CB ALA A 50 -3.523 -4.054 14.145 1.00 0.00 C ATOM 0 H ALA A 50 -4.462 -3.860 11.717 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.817 -1.953 13.874 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.799 -3.933 14.951 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.517 -4.199 14.569 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.255 -4.923 13.544 1.00 0.00 H new ATOM 705 N THR A 51 -1.467 -1.520 13.268 1.00 0.00 N ATOM 706 CA THR A 51 -0.122 -1.160 12.838 1.00 0.00 C ATOM 707 C THR A 51 0.720 -2.401 12.565 1.00 0.00 C ATOM 708 O THR A 51 1.225 -3.037 13.492 1.00 0.00 O ATOM 709 CB THR A 51 0.591 -0.291 13.892 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.213 0.850 14.211 1.00 0.00 O ATOM 711 CG2 THR A 51 1.951 0.165 13.387 1.00 0.00 C ATOM 0 H THR A 51 -1.848 -0.926 14.005 1.00 0.00 H new ATOM 0 HA THR A 51 -0.228 -0.587 11.917 1.00 0.00 H new ATOM 0 HB THR A 51 0.738 -0.893 14.789 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.246 1.396 14.883 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.435 0.777 14.148 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.571 -0.706 13.173 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.823 0.751 12.477 1.00 0.00 H new ATOM 719 N LEU A 52 0.867 -2.742 11.290 1.00 0.00 N ATOM 720 CA LEU A 52 1.649 -3.908 10.895 1.00 0.00 C ATOM 721 C LEU A 52 3.140 -3.658 11.098 1.00 0.00 C ATOM 722 O LEU A 52 3.763 -2.912 10.343 1.00 0.00 O ATOM 723 CB LEU A 52 1.374 -4.260 9.432 1.00 0.00 C ATOM 724 CG LEU A 52 -0.064 -4.655 9.096 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.204 -4.950 7.610 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.494 -5.858 9.923 1.00 0.00 C ATOM 0 H LEU A 52 0.455 -2.228 10.512 1.00 0.00 H new ATOM 0 HA LEU A 52 1.350 -4.745 11.526 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.648 -3.404 8.815 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.031 -5.081 9.147 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.717 -3.818 9.342 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.234 -5.229 7.390 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.062 -4.062 7.036 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.460 -5.770 7.338 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.520 -6.125 9.671 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.163 -6.701 9.709 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.434 -5.611 10.983 1.00 0.00 H new ATOM 738 N TRP A 53 3.706 -4.289 12.121 1.00 0.00 N ATOM 739 CA TRP A 53 5.125 -4.137 12.422 1.00 0.00 C ATOM 740 C TRP A 53 5.973 -5.010 11.503 1.00 0.00 C ATOM 741 O TRP A 53 5.515 -6.021 10.971 1.00 0.00 O ATOM 742 CB TRP A 53 5.399 -4.496 13.883 1.00 0.00 C ATOM 743 CG TRP A 53 4.253 -4.181 14.797 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.142 -4.945 15.010 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.107 -3.018 15.618 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.313 -4.327 15.915 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.883 -3.143 16.303 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.891 -1.883 15.842 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.427 -2.176 17.195 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.437 -0.924 16.727 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.215 -1.075 17.396 1.00 0.00 C ATOM 0 H TRP A 53 3.204 -4.910 12.756 1.00 0.00 H new ATOM 0 HA TRP A 53 5.397 -3.095 12.255 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.627 -5.560 13.952 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.284 -3.957 14.222 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.944 -5.895 14.537 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.419 -4.691 16.244 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.835 -1.758 15.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.485 -2.291 17.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.035 -0.042 16.906 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.889 -0.308 18.083 1.00 0.00 H new ATOM 762 N PRO A 54 7.240 -4.613 11.311 1.00 0.00 N ATOM 763 CA PRO A 54 8.178 -5.346 10.457 1.00 0.00 C ATOM 764 C PRO A 54 8.586 -6.686 11.061 1.00 0.00 C ATOM 765 O PRO A 54 9.464 -7.372 10.539 1.00 0.00 O ATOM 766 CB PRO A 54 9.385 -4.409 10.369 1.00 0.00 C ATOM 767 CG PRO A 54 9.316 -3.586 11.609 1.00 0.00 C ATOM 768 CD PRO A 54 7.853 -3.417 11.913 1.00 0.00 C ATOM 0 HA PRO A 54 7.741 -5.592 9.489 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.318 -4.969 10.317 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.338 -3.785 9.476 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.832 -4.079 12.433 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.798 -2.620 11.463 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.669 -3.368 12.986 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.456 -2.500 11.479 1.00 0.00 H new ATOM 776 N GLY A 55 7.943 -7.053 12.165 1.00 0.00 N ATOM 777 CA GLY A 55 8.253 -8.310 12.821 1.00 0.00 C ATOM 778 C GLY A 55 7.010 -9.043 13.286 1.00 0.00 C ATOM 779 O GLY A 55 7.046 -9.774 14.275 1.00 0.00 O ATOM 0 H GLY A 55 7.213 -6.502 12.617 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.811 -8.947 12.134 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.900 -8.120 13.677 1.00 0.00 H new ATOM 783 N GLY A 56 5.906 -8.846 12.572 1.00 0.00 N ATOM 784 CA GLY A 56 4.662 -9.499 12.934 1.00 0.00 C ATOM 785 C GLY A 56 3.577 -9.297 11.895 1.00 0.00 C ATOM 786 O GLY A 56 2.456 -8.911 12.225 1.00 0.00 O ATOM 0 H GLY A 56 5.851 -8.246 11.749 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.840 -10.566 13.066 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.318 -9.113 13.894 1.00 0.00 H new ATOM 790 N TYR A 57 3.911 -9.556 10.635 1.00 0.00 N ATOM 791 CA TYR A 57 2.958 -9.396 9.544 1.00 0.00 C ATOM 792 C TYR A 57 3.370 -10.230 8.334 1.00 0.00 C ATOM 793 O TYR A 57 4.499 -10.713 8.256 1.00 0.00 O ATOM 794 CB TYR A 57 2.846 -7.923 9.148 1.00 0.00 C ATOM 795 CG TYR A 57 3.806 -7.516 8.053 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.154 -7.311 8.324 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.366 -7.336 6.748 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.034 -6.938 7.327 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.240 -6.965 5.744 1.00 0.00 C ATOM 800 CZ TYR A 57 5.573 -6.767 6.039 1.00 0.00 C ATOM 801 OH TYR A 57 6.447 -6.396 5.043 1.00 0.00 O ATOM 0 H TYR A 57 4.834 -9.878 10.345 1.00 0.00 H new ATOM 0 HA TYR A 57 1.986 -9.747 9.890 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.827 -7.720 8.820 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.027 -7.304 10.027 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.519 -7.446 9.331 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.323 -7.489 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.078 -6.781 7.555 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.882 -6.831 4.734 1.00 0.00 H new ATOM 0 HH TYR A 57 5.963 -6.319 4.195 1.00 0.00 H new ATOM 811 N GLU A 58 2.446 -10.392 7.393 1.00 0.00 N ATOM 812 CA GLU A 58 2.712 -11.167 6.187 1.00 0.00 C ATOM 813 C GLU A 58 1.708 -10.828 5.089 1.00 0.00 C ATOM 814 O GLU A 58 0.591 -10.394 5.369 1.00 0.00 O ATOM 815 CB GLU A 58 2.662 -12.665 6.494 1.00 0.00 C ATOM 816 CG GLU A 58 3.991 -13.236 6.959 1.00 0.00 C ATOM 817 CD GLU A 58 5.162 -12.731 6.138 1.00 0.00 C ATOM 818 OE1 GLU A 58 5.177 -12.976 4.914 1.00 0.00 O ATOM 819 OE2 GLU A 58 6.063 -12.091 6.719 1.00 0.00 O ATOM 0 H GLU A 58 1.507 -9.997 7.442 1.00 0.00 H new ATOM 0 HA GLU A 58 3.711 -10.909 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.910 -12.845 7.262 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.339 -13.200 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.147 -12.976 8.006 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.955 -14.324 6.902 1.00 0.00 H new ATOM 826 N GLN A 59 2.115 -11.029 3.840 1.00 0.00 N ATOM 827 CA GLN A 59 1.252 -10.744 2.700 1.00 0.00 C ATOM 828 C GLN A 59 0.613 -12.022 2.167 1.00 0.00 C ATOM 829 O GLN A 59 1.309 -12.979 1.823 1.00 0.00 O ATOM 830 CB GLN A 59 2.048 -10.056 1.590 1.00 0.00 C ATOM 831 CG GLN A 59 1.203 -9.668 0.387 1.00 0.00 C ATOM 832 CD GLN A 59 2.040 -9.197 -0.787 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.252 -9.014 -0.666 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.398 -9.000 -1.932 1.00 0.00 N ATOM 0 H GLN A 59 3.037 -11.388 3.592 1.00 0.00 H new ATOM 0 HA GLN A 59 0.459 -10.076 3.036 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.522 -9.162 1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.848 -10.720 1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.601 -10.523 0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.510 -8.877 0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.393 -9.164 -1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.910 -8.685 -2.756 1.00 0.00 H new ATOM 843 N HIS A 60 -0.714 -12.032 2.101 1.00 0.00 N ATOM 844 CA HIS A 60 -1.447 -13.194 1.610 1.00 0.00 C ATOM 845 C HIS A 60 -1.391 -13.267 0.087 1.00 0.00 C ATOM 846 O HIS A 60 -1.744 -12.321 -0.618 1.00 0.00 O ATOM 847 CB HIS A 60 -2.902 -13.141 2.076 1.00 0.00 C ATOM 848 CG HIS A 60 -3.609 -14.458 1.984 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.611 -14.711 1.071 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.452 -15.599 2.695 1.00 0.00 C ATOM 851 CE1 HIS A 60 -5.041 -15.951 1.226 1.00 0.00 C ATOM 852 NE2 HIS A 60 -4.354 -16.511 2.205 1.00 0.00 N ATOM 0 H HIS A 60 -1.304 -11.249 2.381 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.976 -14.088 2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.932 -12.793 3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.440 -12.406 1.477 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.965 -14.045 0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.748 -15.762 3.498 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.822 -16.426 0.650 1.00 0.00 H new ATOM 860 N PRO A 61 -0.936 -14.415 -0.435 1.00 0.00 N ATOM 861 CA PRO A 61 -0.823 -14.639 -1.880 1.00 0.00 C ATOM 862 C PRO A 61 -2.184 -14.757 -2.556 1.00 0.00 C ATOM 863 O PRO A 61 -2.289 -14.679 -3.780 1.00 0.00 O ATOM 864 CB PRO A 61 -0.062 -15.964 -1.975 1.00 0.00 C ATOM 865 CG PRO A 61 -0.357 -16.664 -0.694 1.00 0.00 C ATOM 866 CD PRO A 61 -0.497 -15.585 0.345 1.00 0.00 C ATOM 0 HA PRO A 61 -0.327 -13.809 -2.384 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -0.394 -16.550 -2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.008 -15.798 -2.098 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -1.272 -17.252 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.445 -17.355 -0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.226 -15.855 1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.446 -15.396 0.857 1.00 0.00 H new ATOM 874 N GLY A 62 -3.226 -14.944 -1.752 1.00 0.00 N ATOM 875 CA GLY A 62 -4.567 -15.069 -2.291 1.00 0.00 C ATOM 876 C GLY A 62 -5.005 -13.831 -3.050 1.00 0.00 C ATOM 877 O GLY A 62 -4.921 -13.785 -4.277 1.00 0.00 O ATOM 0 H GLY A 62 -3.165 -15.011 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -4.609 -15.932 -2.955 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.266 -15.259 -1.477 1.00 0.00 H new ATOM 881 N ASP A 63 -5.474 -12.826 -2.318 1.00 0.00 N ATOM 882 CA ASP A 63 -5.927 -11.582 -2.929 1.00 0.00 C ATOM 883 C ASP A 63 -4.742 -10.698 -3.305 1.00 0.00 C ATOM 884 O ASP A 63 -4.717 -10.099 -4.379 1.00 0.00 O ATOM 885 CB ASP A 63 -6.858 -10.831 -1.977 1.00 0.00 C ATOM 886 CG ASP A 63 -7.722 -9.813 -2.695 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.227 -9.184 -3.654 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.895 -9.646 -2.299 1.00 0.00 O ATOM 0 H ASP A 63 -5.550 -12.849 -1.301 1.00 0.00 H new ATOM 0 HA ASP A 63 -6.474 -11.831 -3.838 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -7.498 -11.546 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.264 -10.326 -1.215 1.00 0.00 H new ATOM 893 N GLY A 64 -3.760 -10.621 -2.411 1.00 0.00 N ATOM 894 CA GLY A 64 -2.586 -9.807 -2.666 1.00 0.00 C ATOM 895 C GLY A 64 -2.507 -8.601 -1.752 1.00 0.00 C ATOM 896 O GLY A 64 -2.061 -7.529 -2.163 1.00 0.00 O ATOM 0 H GLY A 64 -3.757 -11.108 -1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.691 -10.416 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.598 -9.473 -3.703 1.00 0.00 H new ATOM 900 N HIS A 65 -2.943 -8.773 -0.508 1.00 0.00 N ATOM 901 CA HIS A 65 -2.921 -7.689 0.467 1.00 0.00 C ATOM 902 C HIS A 65 -2.038 -8.048 1.658 1.00 0.00 C ATOM 903 O HIS A 65 -1.419 -9.112 1.687 1.00 0.00 O ATOM 904 CB HIS A 65 -4.339 -7.375 0.945 1.00 0.00 C ATOM 905 CG HIS A 65 -5.134 -6.564 -0.031 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.001 -5.198 -0.159 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.076 -6.934 -0.930 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.827 -4.762 -1.093 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.490 -5.797 -1.577 1.00 0.00 N ATOM 0 H HIS A 65 -3.316 -9.653 -0.152 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.506 -6.806 -0.018 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.863 -8.310 1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.284 -6.837 1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.435 -7.937 -1.105 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.941 -3.735 -1.407 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.195 -5.757 -2.313 1.00 0.00 H new ATOM 917 N PHE A 66 -1.983 -7.153 2.639 1.00 0.00 N ATOM 918 CA PHE A 66 -1.174 -7.375 3.832 1.00 0.00 C ATOM 919 C PHE A 66 -2.057 -7.545 5.064 1.00 0.00 C ATOM 920 O PHE A 66 -2.863 -6.673 5.389 1.00 0.00 O ATOM 921 CB PHE A 66 -0.206 -6.208 4.042 1.00 0.00 C ATOM 922 CG PHE A 66 0.912 -6.169 3.040 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.053 -6.933 3.225 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.823 -5.368 1.913 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.084 -6.900 2.305 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.850 -5.331 0.989 1.00 0.00 C ATOM 927 CZ PHE A 66 2.983 -6.097 1.186 1.00 0.00 C ATOM 0 H PHE A 66 -2.489 -6.267 2.631 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.602 -8.292 3.687 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.762 -5.272 3.991 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.217 -6.273 5.044 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.138 -7.562 4.099 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.059 -4.766 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.967 -7.501 2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.767 -4.704 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.788 -6.068 0.466 1.00 0.00 H new ATOM 937 N TYR A 67 -1.899 -8.674 5.746 1.00 0.00 N ATOM 938 CA TYR A 67 -2.684 -8.962 6.941 1.00 0.00 C ATOM 939 C TYR A 67 -1.781 -9.372 8.100 1.00 0.00 C ATOM 940 O TYR A 67 -0.641 -9.791 7.897 1.00 0.00 O ATOM 941 CB TYR A 67 -3.700 -10.069 6.655 1.00 0.00 C ATOM 942 CG TYR A 67 -4.511 -9.838 5.400 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.957 -10.043 4.143 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.833 -9.415 5.472 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.694 -9.832 2.994 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.578 -9.203 4.329 1.00 0.00 C ATOM 947 CZ TYR A 67 -6.004 -9.412 3.092 1.00 0.00 C ATOM 948 OH TYR A 67 -6.743 -9.202 1.950 1.00 0.00 O ATOM 0 H TYR A 67 -1.234 -9.405 5.492 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.216 -8.054 7.223 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.174 -11.020 6.567 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.378 -10.157 7.504 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.932 -10.373 4.063 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.285 -9.249 6.439 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.247 -9.995 2.024 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.604 -8.875 4.403 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.646 -8.910 2.194 1.00 0.00 H new ATOM 958 N CYS A 68 -2.299 -9.247 9.317 1.00 0.00 N ATOM 959 CA CYS A 68 -1.542 -9.604 10.511 1.00 0.00 C ATOM 960 C CYS A 68 -1.348 -11.115 10.601 1.00 0.00 C ATOM 961 O CYS A 68 -1.954 -11.876 9.846 1.00 0.00 O ATOM 962 CB CYS A 68 -2.256 -9.094 11.764 1.00 0.00 C ATOM 963 SG CYS A 68 -3.862 -9.894 12.082 1.00 0.00 S ATOM 0 H CYS A 68 -3.240 -8.901 9.503 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.561 -9.134 10.443 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.608 -9.249 12.627 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.410 -8.019 11.669 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.387 -9.398 13.163 1.00 0.00 H new ATOM 968 N LEU A 69 -0.501 -11.543 11.531 1.00 0.00 N ATOM 969 CA LEU A 69 -0.227 -12.963 11.721 1.00 0.00 C ATOM 970 C LEU A 69 -1.335 -13.627 12.533 1.00 0.00 C ATOM 971 O LEU A 69 -1.165 -14.735 13.041 1.00 0.00 O ATOM 972 CB LEU A 69 1.119 -13.153 12.423 1.00 0.00 C ATOM 973 CG LEU A 69 2.293 -12.360 11.848 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.585 -12.729 12.560 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.419 -12.602 10.351 1.00 0.00 C ATOM 0 H LEU A 69 0.008 -10.927 12.165 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.188 -13.435 10.739 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.001 -12.880 13.472 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.374 -14.212 12.396 1.00 0.00 H new ATOM 0 HG LEU A 69 2.103 -11.299 12.009 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.410 -12.155 12.138 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.492 -12.503 13.622 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.780 -13.794 12.431 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.260 -12.029 9.959 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.585 -13.663 10.167 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.502 -12.287 9.853 1.00 0.00 H new ATOM 987 N GLN A 70 -2.469 -12.943 12.648 1.00 0.00 N ATOM 988 CA GLN A 70 -3.605 -13.468 13.396 1.00 0.00 C ATOM 989 C GLN A 70 -4.861 -13.492 12.532 1.00 0.00 C ATOM 990 O GLN A 70 -5.870 -14.094 12.903 1.00 0.00 O ATOM 991 CB GLN A 70 -3.849 -12.626 14.650 1.00 0.00 C ATOM 992 CG GLN A 70 -5.052 -13.079 15.462 1.00 0.00 C ATOM 993 CD GLN A 70 -5.242 -12.266 16.727 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.529 -11.290 16.964 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.206 -12.664 17.548 1.00 0.00 N ATOM 0 H GLN A 70 -2.625 -12.024 12.233 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.372 -14.490 13.693 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.961 -12.663 15.281 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.990 -11.585 14.357 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.949 -13.003 14.848 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -4.933 -14.130 15.725 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.773 -13.478 17.312 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.380 -12.155 18.415 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.794 -12.834 11.380 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.927 -12.780 10.463 1.00 0.00 C ATOM 1006 C HIS A 71 -5.543 -13.330 9.092 1.00 0.00 C ATOM 1007 O HIS A 71 -6.404 -13.737 8.311 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.432 -11.343 10.326 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.335 -10.917 11.442 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.798 -9.626 11.584 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.863 -11.620 12.471 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.570 -9.553 12.654 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.626 -10.750 13.210 1.00 0.00 N ATOM 0 H HIS A 71 -3.967 -12.330 11.059 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.725 -13.399 10.873 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.577 -10.668 10.284 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.964 -11.242 9.380 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.712 -12.670 12.673 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.070 -8.666 13.013 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.151 -10.989 14.051 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.246 -13.337 8.805 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.747 -13.836 7.528 1.00 0.00 C ATOM 1023 C LEU A 72 -4.374 -15.184 7.188 1.00 0.00 C ATOM 1024 O LEU A 72 -4.118 -16.197 7.840 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.224 -13.964 7.568 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.530 -14.158 6.219 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.200 -12.813 5.591 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.271 -14.996 6.382 1.00 0.00 C ATOM 0 H LEU A 72 -3.521 -13.003 9.439 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.025 -13.121 6.753 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.817 -13.069 8.038 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.967 -14.806 8.210 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.212 -14.689 5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.707 -12.971 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.119 -12.248 5.438 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.537 -12.255 6.253 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.209 -15.124 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.415 -14.493 7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.534 -15.973 6.788 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.213 -15.200 6.142 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.892 -16.418 5.690 1.00 0.00 C ATOM 1042 C PRO A 73 -4.929 -17.417 5.057 1.00 0.00 C ATOM 1043 O PRO A 73 -3.743 -17.132 4.896 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.888 -15.903 4.648 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.293 -14.631 4.150 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.564 -14.030 5.320 1.00 0.00 C ATOM 0 HA PRO A 73 -6.358 -16.955 6.516 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -7.021 -16.621 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.870 -15.734 5.089 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.612 -14.817 3.320 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.066 -13.956 3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.677 -13.482 5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.193 -13.328 5.868 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.448 -18.588 4.701 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.632 -19.628 4.086 1.00 0.00 C ATOM 1056 C GLN A 74 -5.472 -20.501 3.159 1.00 0.00 C ATOM 1057 O GLN A 74 -6.316 -21.275 3.612 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.975 -20.493 5.163 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.609 -19.987 5.600 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.648 -19.827 4.439 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.115 -20.808 3.918 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.420 -18.585 4.026 1.00 0.00 N ATOM 0 H GLN A 74 -6.428 -18.840 4.828 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.855 -19.144 3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.632 -20.538 6.032 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.873 -21.511 4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.725 -19.028 6.105 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.184 -20.680 6.326 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.883 -17.801 4.486 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.782 -18.415 3.249 1.00 0.00 H new