USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 300 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 33 SER OG : rot 165:sc= 0.00394 USER MOD Set 1.2: A 36 GLN : amide:sc= -2.03 K(o=-2,f=-3.8!) USER MOD Set 2.1: A 29 THR OG1 : rot -89:sc= 0.93! USER MOD Set 2.2: A 37 CYS SG : rot -68:sc= -1.51 USER MOD Set 3.1: A 15 THR OG1 : rot -43:sc= 0.28 USER MOD Set 3.2: A 18 GLN : amide:sc= -0.125 X(o=0.15,f=0.11) USER MOD Single : A 16 GLN : amide:sc=-0.000935 X(o=-0.00094,f=-0.074) USER MOD Single : A 19 THR OG1 : rot 84:sc= 0.108 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.00106 X(o=0.0011,f=0) USER MOD Single : A 34 MET CE :methyl 151:sc= -7.36! (180deg=-9.68!) USER MOD Single : A 39 HIS : no HD1:sc= -0.0624 X(o=-0.062,f=-0.0066) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-6.7!) USER MOD Single : A 45 ASN : amide:sc= -0.118 K(o=-0.12,f=-1.6!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.41) USER MOD Single : A 53 GLN : amide:sc= -0.177 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.663 8.564 7.495 1.00 0.00 N ATOM 176 CA THR A 15 7.491 8.292 8.658 1.00 0.00 C ATOM 177 C THR A 15 7.978 6.842 8.638 1.00 0.00 C ATOM 178 O THR A 15 7.373 5.988 7.991 1.00 0.00 O ATOM 179 CB THR A 15 6.681 8.644 9.907 1.00 0.00 C ATOM 180 OG1 THR A 15 5.530 7.809 9.822 1.00 0.00 O ATOM 181 CG2 THR A 15 6.116 10.065 9.858 1.00 0.00 C ATOM 0 HA THR A 15 8.393 8.905 8.654 1.00 0.00 H new ATOM 0 HB THR A 15 7.311 8.535 10.790 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.199 7.801 8.900 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.550 10.263 10.768 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.935 10.780 9.777 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.460 10.166 8.994 1.00 0.00 H new ATOM 189 N GLN A 16 9.068 6.608 9.355 1.00 0.00 N ATOM 190 CA GLN A 16 9.644 5.276 9.428 1.00 0.00 C ATOM 191 C GLN A 16 8.549 4.238 9.686 1.00 0.00 C ATOM 192 O GLN A 16 8.353 3.326 8.884 1.00 0.00 O ATOM 193 CB GLN A 16 10.730 5.206 10.504 1.00 0.00 C ATOM 194 CG GLN A 16 11.931 6.075 10.127 1.00 0.00 C ATOM 195 CD GLN A 16 12.473 6.821 11.348 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.589 6.281 12.436 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.798 8.088 11.107 1.00 0.00 N ATOM 0 H GLN A 16 9.567 7.318 9.890 1.00 0.00 H new ATOM 0 HA GLN A 16 10.113 5.051 8.470 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.323 5.537 11.459 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.051 4.173 10.635 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.716 5.451 9.700 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.639 6.791 9.359 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.675 8.477 10.172 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.170 8.671 11.857 1.00 0.00 H new ATOM 206 N GLU A 17 7.866 4.411 10.807 1.00 0.00 N ATOM 207 CA GLU A 17 6.796 3.501 11.181 1.00 0.00 C ATOM 208 C GLU A 17 5.917 3.190 9.968 1.00 0.00 C ATOM 209 O GLU A 17 5.825 2.040 9.542 1.00 0.00 O ATOM 210 CB GLU A 17 5.964 4.075 12.329 1.00 0.00 C ATOM 211 CG GLU A 17 5.088 2.993 12.965 1.00 0.00 C ATOM 212 CD GLU A 17 4.359 3.533 14.197 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.042 3.707 15.229 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.135 3.758 14.079 1.00 0.00 O ATOM 0 H GLU A 17 8.032 5.168 11.470 1.00 0.00 H new ATOM 0 HA GLU A 17 7.242 2.570 11.531 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.624 4.503 13.083 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.336 4.885 11.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.361 2.633 12.236 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.705 2.140 13.248 1.00 0.00 H new ATOM 221 N GLN A 18 5.292 4.236 9.447 1.00 0.00 N ATOM 222 CA GLN A 18 4.422 4.088 8.292 1.00 0.00 C ATOM 223 C GLN A 18 5.143 3.325 7.179 1.00 0.00 C ATOM 224 O GLN A 18 4.696 2.257 6.764 1.00 0.00 O ATOM 225 CB GLN A 18 3.935 5.451 7.795 1.00 0.00 C ATOM 226 CG GLN A 18 2.932 6.065 8.774 1.00 0.00 C ATOM 227 CD GLN A 18 2.227 7.272 8.153 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.495 8.416 8.479 1.00 0.00 O ATOM 229 NE2 GLN A 18 1.313 6.953 7.240 1.00 0.00 N ATOM 0 H GLN A 18 5.371 5.189 9.803 1.00 0.00 H new ATOM 0 HA GLN A 18 3.546 3.513 8.592 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.785 6.122 7.671 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.471 5.340 6.815 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.194 5.316 9.061 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.448 6.370 9.685 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.138 5.974 7.014 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.788 7.688 6.766 1.00 0.00 H new ATOM 238 N THR A 19 6.247 3.903 6.727 1.00 0.00 N ATOM 239 CA THR A 19 7.034 3.291 5.671 1.00 0.00 C ATOM 240 C THR A 19 7.086 1.773 5.856 1.00 0.00 C ATOM 241 O THR A 19 6.692 1.021 4.965 1.00 0.00 O ATOM 242 CB THR A 19 8.415 3.950 5.667 1.00 0.00 C ATOM 243 OG1 THR A 19 8.179 5.245 5.120 1.00 0.00 O ATOM 244 CG2 THR A 19 9.374 3.294 4.672 1.00 0.00 C ATOM 0 H THR A 19 6.615 4.789 7.074 1.00 0.00 H new ATOM 0 HA THR A 19 6.578 3.453 4.694 1.00 0.00 H new ATOM 0 HB THR A 19 8.843 3.902 6.668 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.880 5.851 5.830 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.339 3.800 4.709 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.505 2.243 4.931 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.963 3.371 3.665 1.00 0.00 H new ATOM 252 N GLU A 20 7.575 1.367 7.018 1.00 0.00 N ATOM 253 CA GLU A 20 7.684 -0.048 7.332 1.00 0.00 C ATOM 254 C GLU A 20 6.412 -0.785 6.906 1.00 0.00 C ATOM 255 O GLU A 20 6.467 -1.707 6.094 1.00 0.00 O ATOM 256 CB GLU A 20 7.968 -0.259 8.820 1.00 0.00 C ATOM 257 CG GLU A 20 9.269 -1.038 9.024 1.00 0.00 C ATOM 258 CD GLU A 20 9.956 -0.626 10.328 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.270 -0.677 11.372 1.00 0.00 O ATOM 260 OE2 GLU A 20 11.152 -0.269 10.251 1.00 0.00 O ATOM 0 H GLU A 20 7.901 1.993 7.754 1.00 0.00 H new ATOM 0 HA GLU A 20 8.524 -0.461 6.774 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.035 0.706 9.322 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.140 -0.800 9.279 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.058 -2.107 9.042 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.940 -0.860 8.183 1.00 0.00 H new ATOM 267 N LYS A 21 5.297 -0.351 7.475 1.00 0.00 N ATOM 268 CA LYS A 21 4.013 -0.958 7.164 1.00 0.00 C ATOM 269 C LYS A 21 3.923 -1.206 5.657 1.00 0.00 C ATOM 270 O LYS A 21 3.566 -2.301 5.225 1.00 0.00 O ATOM 271 CB LYS A 21 2.870 -0.105 7.717 1.00 0.00 C ATOM 272 CG LYS A 21 2.184 -0.803 8.893 1.00 0.00 C ATOM 273 CD LYS A 21 0.744 -0.313 9.058 1.00 0.00 C ATOM 274 CE LYS A 21 -0.018 -1.177 10.065 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.504 -0.351 11.193 1.00 0.00 N ATOM 0 H LYS A 21 5.256 0.413 8.149 1.00 0.00 H new ATOM 0 HA LYS A 21 3.921 -1.928 7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.256 0.862 8.039 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.142 0.088 6.929 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.189 -1.881 8.733 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.743 -0.614 9.809 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.745 0.725 9.392 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.235 -0.337 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.861 -1.662 9.573 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.632 -1.968 10.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.019 -0.953 11.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.305 0.092 11.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.140 0.388 10.833 1.00 0.00 H new ATOM 289 N LEU A 22 4.252 -0.171 4.898 1.00 0.00 N ATOM 290 CA LEU A 22 4.212 -0.263 3.449 1.00 0.00 C ATOM 291 C LEU A 22 5.000 -1.495 2.999 1.00 0.00 C ATOM 292 O LEU A 22 4.447 -2.393 2.365 1.00 0.00 O ATOM 293 CB LEU A 22 4.696 1.042 2.815 1.00 0.00 C ATOM 294 CG LEU A 22 3.649 1.838 2.034 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.284 3.041 1.333 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.893 0.937 1.055 1.00 0.00 C ATOM 0 H LEU A 22 4.548 0.736 5.260 1.00 0.00 H new ATOM 0 HA LEU A 22 3.187 -0.396 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.094 1.680 3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.523 0.811 2.144 1.00 0.00 H new ATOM 0 HG LEU A 22 2.918 2.228 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.518 3.589 0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.738 3.697 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.049 2.695 0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.155 1.528 0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.596 0.497 0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.389 0.143 1.606 1.00 0.00 H new ATOM 308 N LEU A 23 6.279 -1.498 3.344 1.00 0.00 N ATOM 309 CA LEU A 23 7.149 -2.605 2.983 1.00 0.00 C ATOM 310 C LEU A 23 6.390 -3.922 3.158 1.00 0.00 C ATOM 311 O LEU A 23 6.382 -4.762 2.260 1.00 0.00 O ATOM 312 CB LEU A 23 8.457 -2.539 3.774 1.00 0.00 C ATOM 313 CG LEU A 23 9.020 -1.138 4.021 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.449 -1.210 4.563 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.929 -0.279 2.758 1.00 0.00 C ATOM 0 H LEU A 23 6.734 -0.752 3.870 1.00 0.00 H new ATOM 0 HA LEU A 23 7.435 -2.538 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.300 -3.021 4.739 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.209 -3.123 3.244 1.00 0.00 H new ATOM 0 HG LEU A 23 8.410 -0.654 4.783 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.826 -0.201 4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.454 -1.760 5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.087 -1.721 3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.336 0.711 2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.500 -0.748 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.886 -0.187 2.455 1.00 0.00 H new ATOM 327 N GLN A 24 5.772 -4.061 4.322 1.00 0.00 N ATOM 328 CA GLN A 24 5.012 -5.262 4.626 1.00 0.00 C ATOM 329 C GLN A 24 3.981 -5.531 3.529 1.00 0.00 C ATOM 330 O GLN A 24 4.092 -6.512 2.795 1.00 0.00 O ATOM 331 CB GLN A 24 4.339 -5.152 5.996 1.00 0.00 C ATOM 332 CG GLN A 24 4.940 -6.153 6.984 1.00 0.00 C ATOM 333 CD GLN A 24 3.850 -6.805 7.837 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.027 -6.145 8.450 1.00 0.00 O ATOM 335 NE2 GLN A 24 3.889 -8.135 7.841 1.00 0.00 N ATOM 0 H GLN A 24 5.782 -3.363 5.065 1.00 0.00 H new ATOM 0 HA GLN A 24 5.702 -6.105 4.662 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.456 -4.139 6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.269 -5.333 5.895 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.489 -6.921 6.440 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.657 -5.646 7.630 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.605 -8.626 7.306 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.203 -8.664 8.380 1.00 0.00 H new ATOM 344 N PHE A 25 3.001 -4.642 3.451 1.00 0.00 N ATOM 345 CA PHE A 25 1.951 -4.771 2.455 1.00 0.00 C ATOM 346 C PHE A 25 2.542 -4.997 1.062 1.00 0.00 C ATOM 347 O PHE A 25 2.069 -5.852 0.314 1.00 0.00 O ATOM 348 CB PHE A 25 1.169 -3.456 2.457 1.00 0.00 C ATOM 349 CG PHE A 25 -0.113 -3.494 1.623 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.186 -4.210 2.056 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.181 -2.811 0.449 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.376 -4.244 1.282 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.371 -2.846 -0.325 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.443 -3.562 0.108 1.00 0.00 C ATOM 0 H PHE A 25 2.912 -3.830 4.061 1.00 0.00 H new ATOM 0 HA PHE A 25 1.315 -5.623 2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.914 -3.198 3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.813 -2.662 2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.133 -4.752 2.988 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.670 -2.242 0.105 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.228 -4.812 1.626 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.425 -2.304 -1.258 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.348 -3.589 -0.481 1.00 0.00 H new ATOM 364 N GLN A 26 3.567 -4.215 0.754 1.00 0.00 N ATOM 365 CA GLN A 26 4.226 -4.319 -0.536 1.00 0.00 C ATOM 366 C GLN A 26 4.697 -5.755 -0.777 1.00 0.00 C ATOM 367 O GLN A 26 4.528 -6.292 -1.871 1.00 0.00 O ATOM 368 CB GLN A 26 5.394 -3.336 -0.636 1.00 0.00 C ATOM 369 CG GLN A 26 6.411 -3.795 -1.683 1.00 0.00 C ATOM 370 CD GLN A 26 7.306 -2.636 -2.124 1.00 0.00 C ATOM 371 OE1 GLN A 26 8.286 -2.295 -1.481 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.917 -2.050 -3.252 1.00 0.00 N ATOM 0 H GLN A 26 3.957 -3.507 1.376 1.00 0.00 H new ATOM 0 HA GLN A 26 3.506 -4.058 -1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.019 -2.346 -0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.882 -3.246 0.335 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.025 -4.597 -1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.888 -4.205 -2.547 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.087 -2.385 -3.741 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.449 -1.265 -3.629 1.00 0.00 H new ATOM 381 N ASP A 27 5.278 -6.336 0.262 1.00 0.00 N ATOM 382 CA ASP A 27 5.774 -7.699 0.176 1.00 0.00 C ATOM 383 C ASP A 27 4.592 -8.659 0.031 1.00 0.00 C ATOM 384 O ASP A 27 4.570 -9.489 -0.877 1.00 0.00 O ATOM 385 CB ASP A 27 6.544 -8.085 1.441 1.00 0.00 C ATOM 386 CG ASP A 27 7.695 -9.069 1.222 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.166 -9.144 0.067 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.079 -9.724 2.216 1.00 0.00 O ATOM 0 H ASP A 27 5.416 -5.888 1.168 1.00 0.00 H new ATOM 0 HA ASP A 27 6.439 -7.762 -0.685 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.943 -7.178 1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.845 -8.520 2.155 1.00 0.00 H new ATOM 393 N LEU A 28 3.638 -8.514 0.938 1.00 0.00 N ATOM 394 CA LEU A 28 2.455 -9.358 0.922 1.00 0.00 C ATOM 395 C LEU A 28 1.814 -9.303 -0.466 1.00 0.00 C ATOM 396 O LEU A 28 1.900 -10.262 -1.232 1.00 0.00 O ATOM 397 CB LEU A 28 1.504 -8.969 2.055 1.00 0.00 C ATOM 398 CG LEU A 28 2.022 -9.201 3.476 1.00 0.00 C ATOM 399 CD1 LEU A 28 1.734 -7.993 4.369 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.454 -10.496 4.062 1.00 0.00 C ATOM 0 H LEU A 28 3.660 -7.824 1.689 1.00 0.00 H new ATOM 0 HA LEU A 28 2.726 -10.397 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.256 -7.913 1.948 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.576 -9.528 1.932 1.00 0.00 H new ATOM 0 HG LEU A 28 3.105 -9.316 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.112 -8.184 5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.225 -7.111 3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.659 -7.821 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.838 -10.637 5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.366 -10.435 4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.753 -11.339 3.439 1.00 0.00 H new ATOM 412 N THR A 29 1.185 -8.172 -0.748 1.00 0.00 N ATOM 413 CA THR A 29 0.529 -7.979 -2.030 1.00 0.00 C ATOM 414 C THR A 29 1.492 -8.301 -3.175 1.00 0.00 C ATOM 415 O THR A 29 1.307 -9.286 -3.888 1.00 0.00 O ATOM 416 CB THR A 29 -0.012 -6.549 -2.075 1.00 0.00 C ATOM 417 OG1 THR A 29 1.157 -5.734 -2.042 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.767 -6.168 -0.799 1.00 0.00 C ATOM 0 H THR A 29 1.116 -7.379 -0.110 1.00 0.00 H new ATOM 0 HA THR A 29 -0.311 -8.663 -2.151 1.00 0.00 H new ATOM 0 HB THR A 29 -0.673 -6.438 -2.935 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.396 -5.542 -1.111 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.130 -5.144 -0.883 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.612 -6.842 -0.661 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.097 -6.246 0.057 1.00 0.00 H new ATOM 426 N GLY A 30 2.499 -7.451 -3.315 1.00 0.00 N ATOM 427 CA GLY A 30 3.491 -7.632 -4.361 1.00 0.00 C ATOM 428 C GLY A 30 3.378 -6.533 -5.421 1.00 0.00 C ATOM 429 O GLY A 30 3.960 -6.643 -6.498 1.00 0.00 O ATOM 0 H GLY A 30 2.649 -6.635 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.490 -7.621 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.358 -8.608 -4.828 1.00 0.00 H new ATOM 433 N ILE A 31 2.623 -5.500 -5.077 1.00 0.00 N ATOM 434 CA ILE A 31 2.426 -4.382 -5.985 1.00 0.00 C ATOM 435 C ILE A 31 3.741 -3.614 -6.133 1.00 0.00 C ATOM 436 O ILE A 31 4.331 -3.189 -5.141 1.00 0.00 O ATOM 437 CB ILE A 31 1.255 -3.514 -5.520 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.061 -4.293 -5.576 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.186 -2.213 -6.321 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.993 -3.876 -4.437 1.00 0.00 C ATOM 0 H ILE A 31 2.140 -5.413 -4.183 1.00 0.00 H new ATOM 0 HA ILE A 31 2.152 -4.740 -6.977 1.00 0.00 H new ATOM 0 HB ILE A 31 1.423 -3.242 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.551 -4.118 -6.534 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.142 -5.362 -5.512 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.345 -1.614 -5.971 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.111 -1.653 -6.186 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.052 -2.443 -7.378 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.921 -4.444 -4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.510 -4.074 -3.480 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.213 -2.812 -4.518 1.00 0.00 H new ATOM 452 N GLU A 32 4.160 -3.458 -7.380 1.00 0.00 N ATOM 453 CA GLU A 32 5.394 -2.747 -7.671 1.00 0.00 C ATOM 454 C GLU A 32 5.212 -1.247 -7.433 1.00 0.00 C ATOM 455 O GLU A 32 6.103 -0.587 -6.901 1.00 0.00 O ATOM 456 CB GLU A 32 5.860 -3.022 -9.102 1.00 0.00 C ATOM 457 CG GLU A 32 4.853 -2.484 -10.120 1.00 0.00 C ATOM 458 CD GLU A 32 5.275 -2.835 -11.548 1.00 0.00 C ATOM 459 OE1 GLU A 32 6.077 -2.059 -12.110 1.00 0.00 O ATOM 460 OE2 GLU A 32 4.785 -3.873 -12.046 1.00 0.00 O ATOM 0 H GLU A 32 3.667 -3.811 -8.200 1.00 0.00 H new ATOM 0 HA GLU A 32 6.168 -3.111 -6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.832 -2.558 -9.267 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.990 -4.095 -9.246 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.867 -2.900 -9.916 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.770 -1.402 -10.017 1.00 0.00 H new ATOM 467 N SER A 33 4.051 -0.752 -7.838 1.00 0.00 N ATOM 468 CA SER A 33 3.741 0.658 -7.674 1.00 0.00 C ATOM 469 C SER A 33 3.447 0.962 -6.204 1.00 0.00 C ATOM 470 O SER A 33 2.380 0.621 -5.697 1.00 0.00 O ATOM 471 CB SER A 33 2.552 1.065 -8.548 1.00 0.00 C ATOM 472 OG SER A 33 2.970 1.628 -9.788 1.00 0.00 O ATOM 0 H SER A 33 3.314 -1.302 -8.279 1.00 0.00 H new ATOM 0 HA SER A 33 4.607 1.238 -7.992 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.926 0.193 -8.738 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.937 1.787 -8.011 1.00 0.00 H new ATOM 0 HG SER A 33 2.212 1.653 -10.408 1.00 0.00 H new ATOM 478 N MET A 34 4.414 1.601 -5.561 1.00 0.00 N ATOM 479 CA MET A 34 4.272 1.955 -4.159 1.00 0.00 C ATOM 480 C MET A 34 2.970 2.721 -3.915 1.00 0.00 C ATOM 481 O MET A 34 2.210 2.386 -3.008 1.00 0.00 O ATOM 482 CB MET A 34 5.460 2.818 -3.728 1.00 0.00 C ATOM 483 CG MET A 34 5.568 2.880 -2.203 1.00 0.00 C ATOM 484 SD MET A 34 7.032 2.015 -1.659 1.00 0.00 S ATOM 485 CE MET A 34 6.414 1.273 -0.158 1.00 0.00 C ATOM 0 H MET A 34 5.298 1.882 -5.985 1.00 0.00 H new ATOM 0 HA MET A 34 4.246 1.036 -3.573 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.381 2.410 -4.145 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.347 3.825 -4.129 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.606 3.919 -1.875 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.683 2.435 -1.749 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.949 0.343 0.035 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.565 1.959 0.676 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.350 1.063 -0.267 1.00 0.00 H new ATOM 495 N ASP A 35 2.753 3.733 -4.741 1.00 0.00 N ATOM 496 CA ASP A 35 1.556 4.549 -4.627 1.00 0.00 C ATOM 497 C ASP A 35 0.336 3.638 -4.480 1.00 0.00 C ATOM 498 O ASP A 35 -0.467 3.813 -3.565 1.00 0.00 O ATOM 499 CB ASP A 35 1.355 5.411 -5.875 1.00 0.00 C ATOM 500 CG ASP A 35 2.589 6.196 -6.325 1.00 0.00 C ATOM 501 OD1 ASP A 35 3.187 6.861 -5.452 1.00 0.00 O ATOM 502 OD2 ASP A 35 2.907 6.112 -7.531 1.00 0.00 O ATOM 0 H ASP A 35 3.386 4.007 -5.493 1.00 0.00 H new ATOM 0 HA ASP A 35 1.671 5.196 -3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.033 4.768 -6.694 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.545 6.115 -5.685 1.00 0.00 H new ATOM 507 N GLN A 36 0.234 2.685 -5.395 1.00 0.00 N ATOM 508 CA GLN A 36 -0.875 1.747 -5.379 1.00 0.00 C ATOM 509 C GLN A 36 -1.022 1.124 -3.989 1.00 0.00 C ATOM 510 O GLN A 36 -2.130 1.032 -3.461 1.00 0.00 O ATOM 511 CB GLN A 36 -0.695 0.667 -6.447 1.00 0.00 C ATOM 512 CG GLN A 36 -1.249 1.131 -7.796 1.00 0.00 C ATOM 513 CD GLN A 36 -0.602 0.361 -8.949 1.00 0.00 C ATOM 514 OE1 GLN A 36 0.038 0.923 -9.823 1.00 0.00 O ATOM 515 NE2 GLN A 36 -0.805 -0.953 -8.903 1.00 0.00 N ATOM 0 H GLN A 36 0.902 2.542 -6.153 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.790 2.292 -5.611 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.363 0.424 -6.549 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.203 -0.246 -6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.329 0.987 -7.819 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.067 2.199 -7.920 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.351 -1.358 -8.143 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.415 -1.555 -9.628 1.00 0.00 H new ATOM 524 N CYS A 37 0.109 0.713 -3.436 1.00 0.00 N ATOM 525 CA CYS A 37 0.120 0.101 -2.118 1.00 0.00 C ATOM 526 C CYS A 37 -0.507 1.085 -1.128 1.00 0.00 C ATOM 527 O CYS A 37 -1.637 0.888 -0.683 1.00 0.00 O ATOM 528 CB CYS A 37 1.531 -0.311 -1.697 1.00 0.00 C ATOM 529 SG CYS A 37 1.865 -2.031 -2.226 1.00 0.00 S ATOM 0 H CYS A 37 1.025 0.792 -3.877 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.465 -0.819 -2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.263 0.363 -2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.636 -0.228 -0.615 1.00 0.00 H new ATOM 0 HG CYS A 37 1.113 -2.847 -1.549 1.00 0.00 H new ATOM 535 N ARG A 38 0.254 2.122 -0.811 1.00 0.00 N ATOM 536 CA ARG A 38 -0.212 3.137 0.119 1.00 0.00 C ATOM 537 C ARG A 38 -1.700 3.416 -0.103 1.00 0.00 C ATOM 538 O ARG A 38 -2.453 3.584 0.856 1.00 0.00 O ATOM 539 CB ARG A 38 0.574 4.439 -0.047 1.00 0.00 C ATOM 540 CG ARG A 38 0.503 5.288 1.224 1.00 0.00 C ATOM 541 CD ARG A 38 0.713 6.770 0.905 1.00 0.00 C ATOM 542 NE ARG A 38 0.010 7.606 1.904 1.00 0.00 N ATOM 543 CZ ARG A 38 0.158 8.934 2.009 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.984 9.584 1.178 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.519 9.611 2.946 1.00 0.00 N ATOM 0 H ARG A 38 1.191 2.281 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.056 2.758 1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.615 4.213 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.175 5.004 -0.889 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.465 5.149 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.261 4.954 1.932 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.778 7.004 0.907 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.340 6.992 -0.095 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.626 7.143 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.500 9.068 0.465 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.097 10.595 1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.147 9.116 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.407 10.622 3.026 1.00 0.00 H new ATOM 559 N HIS A 39 -2.080 3.456 -1.371 1.00 0.00 N ATOM 560 CA HIS A 39 -3.464 3.712 -1.731 1.00 0.00 C ATOM 561 C HIS A 39 -4.381 2.781 -0.935 1.00 0.00 C ATOM 562 O HIS A 39 -5.146 3.234 -0.085 1.00 0.00 O ATOM 563 CB HIS A 39 -3.665 3.591 -3.242 1.00 0.00 C ATOM 564 CG HIS A 39 -4.892 4.303 -3.758 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.266 4.284 -5.091 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.827 5.052 -3.107 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.376 4.994 -5.224 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.722 5.470 -3.994 1.00 0.00 N ATOM 0 H HIS A 39 -1.453 3.315 -2.163 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.727 4.737 -1.470 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.786 3.991 -3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.732 2.536 -3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.838 5.269 -2.049 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.913 5.166 -6.145 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.535 6.051 -3.789 1.00 0.00 H new ATOM 576 N THR A 40 -4.273 1.495 -1.238 1.00 0.00 N ATOM 577 CA THR A 40 -5.083 0.496 -0.561 1.00 0.00 C ATOM 578 C THR A 40 -5.027 0.702 0.954 1.00 0.00 C ATOM 579 O THR A 40 -6.060 0.700 1.622 1.00 0.00 O ATOM 580 CB THR A 40 -4.598 -0.885 -1.006 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.262 -1.103 -2.248 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.118 -2.006 -0.103 1.00 0.00 C ATOM 0 H THR A 40 -3.637 1.122 -1.943 1.00 0.00 H new ATOM 0 HA THR A 40 -6.135 0.589 -0.831 1.00 0.00 H new ATOM 0 HB THR A 40 -3.508 -0.902 -1.015 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.003 -1.977 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.745 -2.965 -0.462 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.772 -1.841 0.917 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.208 -2.011 -0.120 1.00 0.00 H new ATOM 590 N LEU A 41 -3.811 0.873 1.451 1.00 0.00 N ATOM 591 CA LEU A 41 -3.608 1.079 2.875 1.00 0.00 C ATOM 592 C LEU A 41 -4.388 2.316 3.324 1.00 0.00 C ATOM 593 O LEU A 41 -5.371 2.203 4.054 1.00 0.00 O ATOM 594 CB LEU A 41 -2.114 1.143 3.199 1.00 0.00 C ATOM 595 CG LEU A 41 -1.411 -0.202 3.392 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.087 -0.085 3.100 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.680 -0.766 4.788 1.00 0.00 C ATOM 0 H LEU A 41 -2.957 0.873 0.894 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.998 0.233 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.611 1.681 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.984 1.732 4.107 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.825 -0.910 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.563 -1.055 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.233 0.241 2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.534 0.643 3.777 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.169 -1.722 4.899 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.311 -0.068 5.540 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.752 -0.910 4.922 1.00 0.00 H new ATOM 609 N GLU A 42 -3.920 3.469 2.868 1.00 0.00 N ATOM 610 CA GLU A 42 -4.562 4.726 3.213 1.00 0.00 C ATOM 611 C GLU A 42 -6.083 4.559 3.229 1.00 0.00 C ATOM 612 O GLU A 42 -6.749 4.994 4.167 1.00 0.00 O ATOM 613 CB GLU A 42 -4.142 5.839 2.251 1.00 0.00 C ATOM 614 CG GLU A 42 -3.035 6.702 2.859 1.00 0.00 C ATOM 615 CD GLU A 42 -3.608 7.688 3.879 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.736 8.168 3.634 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.905 7.941 4.881 1.00 0.00 O ATOM 0 H GLU A 42 -3.104 3.559 2.263 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.238 5.014 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.795 5.403 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.004 6.462 2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.294 6.064 3.341 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.519 7.248 2.069 1.00 0.00 H new ATOM 624 N GLN A 43 -6.587 3.927 2.179 1.00 0.00 N ATOM 625 CA GLN A 43 -8.017 3.698 2.060 1.00 0.00 C ATOM 626 C GLN A 43 -8.560 3.058 3.340 1.00 0.00 C ATOM 627 O GLN A 43 -9.389 3.650 4.030 1.00 0.00 O ATOM 628 CB GLN A 43 -8.334 2.833 0.838 1.00 0.00 C ATOM 629 CG GLN A 43 -8.914 3.680 -0.297 1.00 0.00 C ATOM 630 CD GLN A 43 -10.052 2.941 -1.005 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.858 2.246 -1.988 1.00 0.00 O ATOM 632 NE2 GLN A 43 -11.246 3.131 -0.452 1.00 0.00 N ATOM 0 H GLN A 43 -6.031 3.567 1.404 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.509 4.661 1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.428 2.333 0.497 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.044 2.053 1.114 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.282 4.626 0.101 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.129 3.920 -1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.338 3.726 0.371 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.070 2.682 -0.851 1.00 0.00 H new ATOM 641 N HIS A 44 -8.071 1.859 3.618 1.00 0.00 N ATOM 642 CA HIS A 44 -8.497 1.133 4.802 1.00 0.00 C ATOM 643 C HIS A 44 -7.995 1.855 6.054 1.00 0.00 C ATOM 644 O HIS A 44 -8.387 1.515 7.170 1.00 0.00 O ATOM 645 CB HIS A 44 -8.043 -0.327 4.737 1.00 0.00 C ATOM 646 CG HIS A 44 -9.121 -1.286 4.293 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.119 -1.737 5.140 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.347 -1.875 3.083 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.904 -2.559 4.460 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.424 -2.644 3.186 1.00 0.00 N ATOM 0 H HIS A 44 -7.383 1.372 3.043 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.586 1.112 4.848 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.198 -0.404 4.053 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.685 -0.630 5.721 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.751 -1.739 2.193 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.772 -3.072 4.847 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.826 -3.206 2.436 1.00 0.00 H new ATOM 658 N ASN A 45 -7.135 2.837 5.828 1.00 0.00 N ATOM 659 CA ASN A 45 -6.576 3.609 6.924 1.00 0.00 C ATOM 660 C ASN A 45 -5.326 2.904 7.454 1.00 0.00 C ATOM 661 O ASN A 45 -5.241 2.591 8.640 1.00 0.00 O ATOM 662 CB ASN A 45 -7.574 3.732 8.077 1.00 0.00 C ATOM 663 CG ASN A 45 -7.342 5.020 8.869 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.881 6.024 8.350 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.686 4.937 10.150 1.00 0.00 N ATOM 0 H ASN A 45 -6.812 3.116 4.902 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.336 4.603 6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.591 3.720 7.685 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.478 2.872 8.739 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.570 5.744 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.066 4.066 10.521 1.00 0.00 H new ATOM 672 N TRP A 46 -4.386 2.674 6.548 1.00 0.00 N ATOM 673 CA TRP A 46 -3.145 2.012 6.909 1.00 0.00 C ATOM 674 C TRP A 46 -3.492 0.788 7.759 1.00 0.00 C ATOM 675 O TRP A 46 -3.018 0.657 8.887 1.00 0.00 O ATOM 676 CB TRP A 46 -2.192 2.979 7.614 1.00 0.00 C ATOM 677 CG TRP A 46 -1.641 4.081 6.708 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.202 5.261 6.408 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.388 4.060 5.992 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.407 5.997 5.554 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.269 5.244 5.293 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.611 3.072 5.936 1.00 0.00 C ATOM 683 CZ2 TRP A 46 0.835 5.551 4.488 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.707 3.394 5.127 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.843 4.582 4.418 1.00 0.00 C ATOM 0 H TRP A 46 -4.460 2.935 5.565 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.613 1.678 6.018 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.713 3.440 8.453 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.358 2.413 8.029 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -3.157 5.594 6.787 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.616 6.924 5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.538 2.139 6.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 0.905 6.485 3.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.503 2.668 5.048 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.722 4.757 3.816 1.00 0.00 H new ATOM 696 N ASN A 47 -4.315 -0.077 7.185 1.00 0.00 N ATOM 697 CA ASN A 47 -4.731 -1.286 7.877 1.00 0.00 C ATOM 698 C ASN A 47 -4.403 -2.503 7.009 1.00 0.00 C ATOM 699 O ASN A 47 -5.295 -3.097 6.405 1.00 0.00 O ATOM 700 CB ASN A 47 -6.239 -1.281 8.135 1.00 0.00 C ATOM 701 CG ASN A 47 -6.545 -0.924 9.590 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.524 0.229 9.991 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.830 -1.972 10.357 1.00 0.00 N ATOM 0 H ASN A 47 -4.705 0.035 6.249 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.203 -1.329 8.829 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.723 -0.564 7.472 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.655 -2.261 7.902 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.049 -1.837 11.344 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.830 -2.911 9.958 1.00 0.00 H new ATOM 710 N ILE A 48 -3.122 -2.837 6.974 1.00 0.00 N ATOM 711 CA ILE A 48 -2.666 -3.972 6.190 1.00 0.00 C ATOM 712 C ILE A 48 -3.663 -5.122 6.338 1.00 0.00 C ATOM 713 O ILE A 48 -4.095 -5.706 5.345 1.00 0.00 O ATOM 714 CB ILE A 48 -1.233 -4.347 6.575 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.256 -3.228 6.209 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.831 -5.686 5.952 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.149 -3.534 6.732 1.00 0.00 C ATOM 0 H ILE A 48 -2.385 -2.342 7.476 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.631 -3.715 5.131 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.191 -4.469 7.657 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.226 -3.106 5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.606 -2.284 6.627 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.191 -5.929 6.241 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.504 -6.468 6.305 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.894 -5.616 4.866 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.824 -2.723 6.458 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.120 -3.631 7.817 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.505 -4.466 6.294 1.00 0.00 H new ATOM 729 N GLU A 49 -4.001 -5.414 7.585 1.00 0.00 N ATOM 730 CA GLU A 49 -4.940 -6.484 7.876 1.00 0.00 C ATOM 731 C GLU A 49 -6.153 -6.392 6.948 1.00 0.00 C ATOM 732 O GLU A 49 -6.623 -7.405 6.431 1.00 0.00 O ATOM 733 CB GLU A 49 -5.369 -6.453 9.344 1.00 0.00 C ATOM 734 CG GLU A 49 -4.945 -7.734 10.066 1.00 0.00 C ATOM 735 CD GLU A 49 -5.239 -7.641 11.565 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.370 -8.013 11.945 1.00 0.00 O ATOM 737 OE2 GLU A 49 -4.326 -7.201 12.296 1.00 0.00 O ATOM 0 H GLU A 49 -3.641 -4.928 8.406 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.442 -7.437 7.698 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.925 -5.589 9.838 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.451 -6.336 9.408 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.473 -8.587 9.640 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.880 -7.908 9.911 1.00 0.00 H new ATOM 744 N ALA A 50 -6.627 -5.168 6.765 1.00 0.00 N ATOM 745 CA ALA A 50 -7.776 -4.931 5.908 1.00 0.00 C ATOM 746 C ALA A 50 -7.301 -4.736 4.467 1.00 0.00 C ATOM 747 O ALA A 50 -7.729 -5.456 3.566 1.00 0.00 O ATOM 748 CB ALA A 50 -8.562 -3.726 6.430 1.00 0.00 C ATOM 0 H ALA A 50 -6.236 -4.330 7.196 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.447 -5.790 5.921 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.424 -3.548 5.787 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.902 -3.926 7.446 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.920 -2.845 6.429 1.00 0.00 H new ATOM 754 N ALA A 51 -6.423 -3.760 4.294 1.00 0.00 N ATOM 755 CA ALA A 51 -5.885 -3.461 2.977 1.00 0.00 C ATOM 756 C ALA A 51 -5.547 -4.770 2.260 1.00 0.00 C ATOM 757 O ALA A 51 -5.840 -4.927 1.076 1.00 0.00 O ATOM 758 CB ALA A 51 -4.669 -2.543 3.118 1.00 0.00 C ATOM 0 H ALA A 51 -6.070 -3.165 5.044 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.623 -2.934 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.266 -2.319 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.968 -1.616 3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.906 -3.039 3.717 1.00 0.00 H new ATOM 764 N VAL A 52 -4.937 -5.677 3.009 1.00 0.00 N ATOM 765 CA VAL A 52 -4.556 -6.967 2.459 1.00 0.00 C ATOM 766 C VAL A 52 -5.799 -7.667 1.905 1.00 0.00 C ATOM 767 O VAL A 52 -5.819 -8.079 0.747 1.00 0.00 O ATOM 768 CB VAL A 52 -3.828 -7.794 3.521 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.807 -9.276 3.143 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.410 -7.266 3.750 1.00 0.00 C ATOM 0 H VAL A 52 -4.697 -5.544 3.992 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.858 -6.839 1.631 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.378 -7.695 4.457 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.284 -9.841 3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.829 -9.643 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.293 -9.401 2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.915 -7.871 4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.847 -7.320 2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.457 -6.230 4.086 1.00 0.00 H new ATOM 780 N GLN A 53 -6.805 -7.780 2.760 1.00 0.00 N ATOM 781 CA GLN A 53 -8.049 -8.423 2.370 1.00 0.00 C ATOM 782 C GLN A 53 -8.636 -7.739 1.134 1.00 0.00 C ATOM 783 O GLN A 53 -8.921 -8.395 0.133 1.00 0.00 O ATOM 784 CB GLN A 53 -9.052 -8.423 3.525 1.00 0.00 C ATOM 785 CG GLN A 53 -8.897 -9.677 4.387 1.00 0.00 C ATOM 786 CD GLN A 53 -9.806 -10.802 3.887 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.933 -10.965 4.325 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.256 -11.565 2.947 1.00 0.00 N ATOM 0 H GLN A 53 -6.784 -7.438 3.721 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.835 -9.462 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.904 -7.535 4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.067 -8.372 3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.859 -10.009 4.370 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.139 -9.442 5.424 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.307 -11.373 2.625 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.783 -12.342 2.548 1.00 0.00 H new