USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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 Single : A 22 ASN : amide:sc= -2.16 K(o=-2.2,f=-5.1!) USER MOD Single : A 26 GLN : amide:sc= 0.712 K(o=0.71,f=-5.9!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.106 F(o=-0.63,f=-0.11) USER MOD Single : A 28 SER OG : rot 180:sc= -0.553 USER MOD Single : A 44 HIS : no HE2:sc= -0.953! C(o=-0.95!,f=-5!) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= -0.114 K(o=-0.11,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.596 2.919 -23.296 1.00 33.31 N ATOM 206 CA PHE A 17 -1.613 3.980 -23.018 1.00 3.42 C ATOM 207 C PHE A 17 -0.719 3.718 -21.803 1.00 71.15 C ATOM 208 O PHE A 17 -0.761 2.660 -21.177 1.00 4.05 O ATOM 209 CB PHE A 17 -2.391 5.257 -22.685 1.00 25.25 C ATOM 210 CG PHE A 17 -3.145 5.181 -21.361 1.00 23.11 C ATOM 211 CD1 PHE A 17 -3.753 3.997 -20.942 1.00 74.21 C ATOM 212 CD2 PHE A 17 -3.264 6.297 -20.545 1.00 3.25 C ATOM 213 CE1 PHE A 17 -4.453 3.932 -19.753 1.00 70.22 C ATOM 214 CE2 PHE A 17 -3.974 6.232 -19.356 1.00 25.21 C ATOM 215 CZ PHE A 17 -4.565 5.050 -18.961 1.00 45.40 C ATOM 0 HA PHE A 17 -0.978 4.042 -23.901 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -1.698 6.097 -22.652 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -3.100 5.461 -23.487 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -3.675 3.114 -21.559 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -2.799 7.226 -20.839 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -4.912 3.004 -19.446 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -4.065 7.111 -18.736 1.00 25.21 H new ATOM 0 HZ PHE A 17 -5.114 5.003 -18.032 1.00 45.40 H new ATOM 225 N PHE A 18 0.077 4.737 -21.489 1.00 10.51 N ATOM 226 CA PHE A 18 1.061 4.695 -20.417 1.00 50.04 C ATOM 227 C PHE A 18 0.846 5.870 -19.475 1.00 10.14 C ATOM 228 O PHE A 18 0.628 6.998 -19.923 1.00 64.22 O ATOM 229 CB PHE A 18 2.480 4.758 -21.008 1.00 0.03 C ATOM 230 CG PHE A 18 2.744 5.984 -21.856 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.346 6.024 -23.184 1.00 61.11 C ATOM 232 CD2 PHE A 18 3.384 7.094 -21.322 1.00 52.42 C ATOM 233 CE1 PHE A 18 2.582 7.142 -23.961 1.00 74.44 C ATOM 234 CE2 PHE A 18 3.620 8.214 -22.095 1.00 42.02 C ATOM 235 CZ PHE A 18 3.219 8.240 -23.415 1.00 11.54 C ATOM 0 H PHE A 18 0.054 5.629 -21.983 1.00 10.51 H new ATOM 0 HA PHE A 18 0.945 3.764 -19.863 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.203 4.731 -20.193 1.00 0.03 H new ATOM 0 HB3 PHE A 18 2.649 3.868 -21.613 1.00 0.03 H new ATOM 0 HD1 PHE A 18 1.845 5.170 -23.616 1.00 61.11 H new ATOM 0 HD2 PHE A 18 3.701 7.082 -20.290 1.00 52.42 H new ATOM 0 HE1 PHE A 18 2.269 7.158 -24.994 1.00 74.44 H new ATOM 0 HE2 PHE A 18 4.119 9.070 -21.666 1.00 42.02 H new ATOM 0 HZ PHE A 18 3.402 9.116 -24.020 1.00 11.54 H new ATOM 245 N VAL A 19 0.909 5.607 -18.173 1.00 64.01 N ATOM 246 CA VAL A 19 0.744 6.651 -17.161 1.00 61.04 C ATOM 247 C VAL A 19 1.595 6.329 -15.929 1.00 43.40 C ATOM 248 O VAL A 19 1.578 5.199 -15.417 1.00 52.44 O ATOM 249 CB VAL A 19 -0.749 6.847 -16.748 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.871 7.758 -15.528 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.573 7.415 -17.908 1.00 2.33 C ATOM 0 H VAL A 19 1.074 4.676 -17.791 1.00 64.01 H new ATOM 0 HA VAL A 19 1.082 7.588 -17.604 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.144 5.865 -16.488 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.922 7.875 -15.265 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.334 7.316 -14.689 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.444 8.734 -15.759 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.608 7.541 -17.591 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.165 8.381 -18.206 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.533 6.728 -18.753 1.00 2.33 H new ATOM 261 N LEU A 20 2.346 7.323 -15.471 1.00 71.33 N ATOM 262 CA LEU A 20 3.247 7.168 -14.338 1.00 52.24 C ATOM 263 C LEU A 20 2.650 7.790 -13.081 1.00 2.41 C ATOM 264 O LEU A 20 2.063 8.875 -13.123 1.00 61.32 O ATOM 265 CB LEU A 20 4.598 7.830 -14.646 1.00 34.34 C ATOM 266 CG LEU A 20 5.641 7.776 -13.513 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.042 6.336 -13.207 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.868 8.616 -13.867 1.00 31.20 C ATOM 0 H LEU A 20 2.347 8.259 -15.875 1.00 71.33 H new ATOM 0 HA LEU A 20 3.394 6.102 -14.164 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.023 7.353 -15.529 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.420 8.874 -14.902 1.00 34.34 H new ATOM 0 HG LEU A 20 5.186 8.196 -12.616 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.779 6.326 -12.404 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.162 5.771 -12.899 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.472 5.881 -14.099 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.592 8.564 -13.054 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.321 8.231 -14.781 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.568 9.653 -14.019 1.00 31.20 H new ATOM 280 N VAL A 21 2.792 7.086 -11.969 1.00 52.14 N ATOM 281 CA VAL A 21 2.444 7.619 -10.666 1.00 71.23 C ATOM 282 C VAL A 21 3.728 7.775 -9.859 1.00 12.22 C ATOM 283 O VAL A 21 4.711 7.079 -10.107 1.00 72.33 O ATOM 284 CB VAL A 21 1.449 6.689 -9.914 1.00 12.52 C ATOM 285 CG1 VAL A 21 1.029 7.287 -8.570 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.226 6.394 -10.783 1.00 14.24 C ATOM 0 H VAL A 21 3.151 6.132 -11.947 1.00 52.14 H new ATOM 0 HA VAL A 21 1.950 8.582 -10.793 1.00 71.23 H new ATOM 0 HB VAL A 21 1.962 5.749 -9.710 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.334 6.611 -8.072 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.910 7.428 -7.943 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.544 8.249 -8.735 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.458 5.742 -10.239 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.280 7.328 -11.028 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.543 5.901 -11.702 1.00 14.24 H new ATOM 296 N ASN A 22 3.741 8.700 -8.928 1.00 5.53 N ATOM 297 CA ASN A 22 4.897 8.910 -8.071 1.00 74.14 C ATOM 298 C ASN A 22 4.456 8.781 -6.624 1.00 13.30 C ATOM 299 O ASN A 22 3.333 9.159 -6.287 1.00 42.42 O ATOM 300 CB ASN A 22 5.527 10.286 -8.358 1.00 33.32 C ATOM 301 CG ASN A 22 6.709 10.615 -7.457 1.00 72.42 C ATOM 302 OD1 ASN A 22 7.311 9.734 -6.853 1.00 41.10 O ATOM 303 ND2 ASN A 22 7.064 11.890 -7.383 1.00 14.32 N ATOM 0 H ASN A 22 2.959 9.327 -8.739 1.00 5.53 H new ATOM 0 HA ASN A 22 5.662 8.159 -8.272 1.00 74.14 H new ATOM 0 HB2 ASN A 22 5.854 10.317 -9.397 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.765 11.057 -8.240 1.00 33.32 H new ATOM 0 HD21 ASN A 22 7.862 12.165 -6.810 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.540 12.596 -7.899 1.00 14.32 H new ATOM 310 N ASP A 23 5.319 8.235 -5.774 1.00 70.14 N ATOM 311 CA ASP A 23 4.968 8.018 -4.369 1.00 12.10 C ATOM 312 C ASP A 23 4.832 9.348 -3.642 1.00 71.41 C ATOM 313 O ASP A 23 4.383 9.402 -2.495 1.00 71.12 O ATOM 314 CB ASP A 23 5.975 7.088 -3.673 1.00 34.54 C ATOM 315 CG ASP A 23 5.764 5.617 -4.037 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.750 5.298 -4.707 1.00 24.14 O ATOM 317 OD2 ASP A 23 6.593 4.773 -3.637 1.00 1.54 O ATOM 0 H ASP A 23 6.261 7.935 -6.027 1.00 70.14 H new ATOM 0 HA ASP A 23 4.001 7.517 -4.334 1.00 12.10 H new ATOM 0 HB2 ASP A 23 6.988 7.385 -3.946 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.888 7.208 -2.593 1.00 34.54 H new ATOM 322 N GLU A 24 5.206 10.419 -4.339 1.00 62.34 N ATOM 323 CA GLU A 24 4.914 11.788 -3.912 1.00 11.53 C ATOM 324 C GLU A 24 3.430 12.112 -4.169 1.00 61.53 C ATOM 325 O GLU A 24 2.976 13.234 -3.941 1.00 72.22 O ATOM 326 CB GLU A 24 5.818 12.770 -4.682 1.00 73.32 C ATOM 327 CG GLU A 24 5.728 14.217 -4.215 1.00 13.22 C ATOM 328 CD GLU A 24 6.443 15.172 -5.157 1.00 2.14 C ATOM 329 OE1 GLU A 24 7.690 15.184 -5.164 1.00 11.22 O ATOM 330 OE2 GLU A 24 5.757 15.899 -5.910 1.00 51.24 O ATOM 0 H GLU A 24 5.721 10.363 -5.218 1.00 62.34 H new ATOM 0 HA GLU A 24 5.111 11.886 -2.844 1.00 11.53 H new ATOM 0 HB2 GLU A 24 6.852 12.437 -4.593 1.00 73.32 H new ATOM 0 HB3 GLU A 24 5.560 12.727 -5.740 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.680 14.506 -4.134 1.00 13.22 H new ATOM 0 HG3 GLU A 24 6.160 14.302 -3.218 1.00 13.22 H new ATOM 337 N GLU A 25 2.689 11.099 -4.633 1.00 62.13 N ATOM 338 CA GLU A 25 1.261 11.211 -4.956 1.00 0.22 C ATOM 339 C GLU A 25 1.034 11.984 -6.260 1.00 61.13 C ATOM 340 O GLU A 25 -0.086 12.394 -6.558 1.00 70.13 O ATOM 341 CB GLU A 25 0.468 11.835 -3.794 1.00 4.34 C ATOM 342 CG GLU A 25 0.477 10.984 -2.528 1.00 45.50 C ATOM 343 CD GLU A 25 -0.255 11.644 -1.374 1.00 73.30 C ATOM 344 OE1 GLU A 25 0.354 12.488 -0.685 1.00 32.12 O ATOM 345 OE2 GLU A 25 -1.444 11.330 -1.152 1.00 62.44 O ATOM 0 H GLU A 25 3.069 10.167 -4.797 1.00 62.13 H new ATOM 0 HA GLU A 25 0.886 10.199 -5.107 1.00 0.22 H new ATOM 0 HB2 GLU A 25 0.884 12.816 -3.566 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -0.563 11.991 -4.110 1.00 4.34 H new ATOM 0 HG2 GLU A 25 0.017 10.019 -2.740 1.00 45.50 H new ATOM 0 HG3 GLU A 25 1.508 10.788 -2.234 1.00 45.50 H new ATOM 352 N GLN A 26 2.092 12.145 -7.050 1.00 10.22 N ATOM 353 CA GLN A 26 1.977 12.728 -8.387 1.00 54.01 C ATOM 354 C GLN A 26 1.398 11.682 -9.345 1.00 30.13 C ATOM 355 O GLN A 26 1.625 10.486 -9.170 1.00 21.03 O ATOM 356 CB GLN A 26 3.349 13.216 -8.886 1.00 31.13 C ATOM 357 CG GLN A 26 3.332 13.783 -10.306 1.00 12.34 C ATOM 358 CD GLN A 26 2.415 14.990 -10.452 1.00 24.51 C ATOM 359 OE1 GLN A 26 1.224 14.852 -10.743 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.963 16.176 -10.257 1.00 4.44 N ATOM 0 H GLN A 26 3.041 11.880 -6.788 1.00 10.22 H new ATOM 0 HA GLN A 26 1.310 13.589 -8.347 1.00 54.01 H new ATOM 0 HB2 GLN A 26 3.720 13.982 -8.205 1.00 31.13 H new ATOM 0 HB3 GLN A 26 4.054 12.386 -8.846 1.00 31.13 H new ATOM 0 HG2 GLN A 26 4.345 14.067 -10.591 1.00 12.34 H new ATOM 0 HG3 GLN A 26 3.012 13.004 -10.999 1.00 12.34 H new ATOM 0 HE21 GLN A 26 3.952 16.248 -10.018 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.397 17.020 -10.346 1.00 4.44 H new ATOM 369 N HIS A 27 0.651 12.135 -10.348 1.00 62.23 N ATOM 370 CA HIS A 27 -0.008 11.239 -11.301 1.00 32.31 C ATOM 371 C HIS A 27 -0.160 11.919 -12.664 1.00 32.43 C ATOM 372 O HIS A 27 -0.881 12.912 -12.795 1.00 70.43 O ATOM 373 CB HIS A 27 -1.382 10.789 -10.758 1.00 4.31 C ATOM 374 CG HIS A 27 -2.249 11.910 -10.247 1.00 71.13 C ATOM 375 ND1 HIS A 27 -2.040 12.807 -9.251 1.00 63.43 N flip ATOM 376 CD2 HIS A 27 -3.504 12.192 -10.748 1.00 74.11 C flip ATOM 377 CE1 HIS A 27 -3.152 13.605 -9.173 1.00 60.13 C flip ATOM 378 NE2 HIS A 27 -4.020 13.214 -10.087 1.00 72.25 N flip ATOM 0 H HIS A 27 0.484 13.126 -10.525 1.00 62.23 H new ATOM 0 HA HIS A 27 0.616 10.354 -11.430 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.917 10.264 -11.549 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.223 10.073 -9.952 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.989 11.661 -11.554 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -3.294 14.419 -8.478 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.936 13.631 -10.255 1.00 72.25 H new ATOM 387 N SER A 28 0.533 11.384 -13.667 1.00 43.31 N ATOM 388 CA SER A 28 0.532 11.948 -15.017 1.00 70.43 C ATOM 389 C SER A 28 1.251 10.997 -15.975 1.00 3.04 C ATOM 390 O SER A 28 1.783 9.972 -15.554 1.00 45.11 O ATOM 391 CB SER A 28 1.224 13.323 -15.011 1.00 24.32 C ATOM 392 OG SER A 28 1.256 13.903 -16.305 1.00 33.21 O ATOM 0 H SER A 28 1.110 10.549 -13.568 1.00 43.31 H new ATOM 0 HA SER A 28 -0.497 12.076 -15.353 1.00 70.43 H new ATOM 0 HB2 SER A 28 0.700 13.990 -14.327 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.242 13.216 -14.636 1.00 24.32 H new ATOM 0 HG SER A 28 1.701 14.775 -16.262 1.00 33.21 H new ATOM 398 N LEU A 29 1.258 11.328 -17.261 1.00 3.41 N ATOM 399 CA LEU A 29 1.994 10.538 -18.248 1.00 62.52 C ATOM 400 C LEU A 29 3.472 10.926 -18.211 1.00 23.32 C ATOM 401 O LEU A 29 3.823 12.007 -17.723 1.00 31.35 O ATOM 402 CB LEU A 29 1.423 10.718 -19.670 1.00 32.03 C ATOM 403 CG LEU A 29 1.611 12.106 -20.316 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.292 12.047 -21.808 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.740 13.161 -19.634 1.00 25.14 C ATOM 0 H LEU A 29 0.765 12.134 -17.646 1.00 3.41 H new ATOM 0 HA LEU A 29 1.886 9.484 -17.990 1.00 62.52 H new ATOM 0 HB2 LEU A 29 1.884 9.974 -20.320 1.00 32.03 H new ATOM 0 HB3 LEU A 29 0.356 10.497 -19.640 1.00 32.03 H new ATOM 0 HG LEU A 29 2.654 12.394 -20.186 1.00 23.25 H new ATOM 0 HD11 LEU A 29 1.430 13.034 -22.249 1.00 5.44 H new ATOM 0 HD12 LEU A 29 1.959 11.336 -22.295 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.259 11.728 -21.947 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.897 14.127 -20.113 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -0.309 12.878 -19.721 1.00 25.14 H new ATOM 0 HD23 LEU A 29 1.011 13.231 -18.580 1.00 25.14 H new ATOM 417 N TRP A 30 4.332 10.054 -18.727 1.00 23.42 N ATOM 418 CA TRP A 30 5.776 10.258 -18.648 1.00 41.14 C ATOM 419 C TRP A 30 6.418 10.172 -20.033 1.00 34.24 C ATOM 420 O TRP A 30 6.125 9.257 -20.806 1.00 3.43 O ATOM 421 CB TRP A 30 6.402 9.224 -17.699 1.00 13.11 C ATOM 422 CG TRP A 30 6.164 7.795 -18.102 1.00 12.31 C ATOM 423 CD1 TRP A 30 4.997 7.091 -17.994 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.123 6.893 -18.663 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.170 5.813 -18.459 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.469 5.666 -18.873 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.470 7.007 -19.009 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.117 4.561 -19.414 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.113 5.908 -19.544 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.437 4.699 -19.741 1.00 73.31 C ATOM 0 H TRP A 30 4.054 9.197 -19.206 1.00 23.42 H new ATOM 0 HA TRP A 30 5.962 11.257 -18.254 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.476 9.401 -17.645 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.003 9.379 -16.697 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.072 7.485 -17.599 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.451 5.090 -18.492 1.00 33.35 H new ATOM 0 HE3 TRP A 30 8.999 7.937 -18.861 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.596 3.628 -19.570 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.156 5.983 -19.815 1.00 55.34 H new ATOM 0 HH2 TRP A 30 8.969 3.858 -20.160 1.00 73.31 H new ATOM 441 N PRO A 31 7.293 11.137 -20.376 1.00 52.54 N ATOM 442 CA PRO A 31 8.006 11.131 -21.651 1.00 35.33 C ATOM 443 C PRO A 31 9.057 10.020 -21.702 1.00 43.41 C ATOM 444 O PRO A 31 10.099 10.107 -21.050 1.00 35.31 O ATOM 445 CB PRO A 31 8.675 12.521 -21.715 1.00 30.22 C ATOM 446 CG PRO A 31 8.057 13.311 -20.605 1.00 33.12 C ATOM 447 CD PRO A 31 7.654 12.308 -19.562 1.00 24.30 C ATOM 0 HA PRO A 31 7.339 10.943 -22.493 1.00 35.33 H new ATOM 0 HB2 PRO A 31 9.755 12.443 -21.588 1.00 30.22 H new ATOM 0 HB3 PRO A 31 8.501 12.997 -22.680 1.00 30.22 H new ATOM 0 HG2 PRO A 31 8.764 14.034 -20.199 1.00 33.12 H new ATOM 0 HG3 PRO A 31 7.194 13.874 -20.960 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.469 12.088 -18.873 1.00 24.30 H new ATOM 0 HD3 PRO A 31 6.815 12.660 -18.962 1.00 24.30 H new ATOM 455 N ALA A 32 8.774 8.976 -22.482 1.00 64.13 N ATOM 456 CA ALA A 32 9.686 7.836 -22.633 1.00 5.22 C ATOM 457 C ALA A 32 11.017 8.253 -23.265 1.00 54.03 C ATOM 458 O ALA A 32 11.965 7.468 -23.314 1.00 51.42 O ATOM 459 CB ALA A 32 9.018 6.742 -23.461 1.00 31.45 C ATOM 0 H ALA A 32 7.914 8.894 -23.024 1.00 64.13 H new ATOM 0 HA ALA A 32 9.908 7.449 -21.639 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.701 5.899 -23.569 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.109 6.410 -22.960 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.767 7.134 -24.447 1.00 31.45 H new ATOM 465 N PHE A 33 11.081 9.496 -23.741 1.00 65.24 N ATOM 466 CA PHE A 33 12.289 10.030 -24.367 1.00 41.30 C ATOM 467 C PHE A 33 13.282 10.506 -23.303 1.00 64.43 C ATOM 468 O PHE A 33 14.436 10.808 -23.609 1.00 54.03 O ATOM 469 CB PHE A 33 11.930 11.201 -25.295 1.00 70.23 C ATOM 470 CG PHE A 33 10.880 10.861 -26.325 1.00 14.54 C ATOM 471 CD1 PHE A 33 11.220 10.188 -27.490 1.00 21.21 C ATOM 472 CD2 PHE A 33 9.550 11.217 -26.127 1.00 34.35 C ATOM 473 CE1 PHE A 33 10.258 9.874 -28.432 1.00 25.54 C ATOM 474 CE2 PHE A 33 8.588 10.905 -27.067 1.00 3.51 C ATOM 475 CZ PHE A 33 8.942 10.234 -28.220 1.00 72.43 C ATOM 0 H PHE A 33 10.304 10.156 -23.704 1.00 65.24 H new ATOM 0 HA PHE A 33 12.752 9.234 -24.951 1.00 41.30 H new ATOM 0 HB2 PHE A 33 11.576 12.036 -24.691 1.00 70.23 H new ATOM 0 HB3 PHE A 33 12.832 11.537 -25.806 1.00 70.23 H new ATOM 0 HD1 PHE A 33 12.248 9.906 -27.663 1.00 21.21 H new ATOM 0 HD2 PHE A 33 9.267 11.744 -25.228 1.00 34.35 H new ATOM 0 HE1 PHE A 33 10.536 9.347 -29.333 1.00 25.54 H new ATOM 0 HE2 PHE A 33 7.559 11.186 -26.900 1.00 3.51 H new ATOM 0 HZ PHE A 33 8.190 9.991 -28.956 1.00 72.43 H new ATOM 485 N ALA A 34 12.821 10.573 -22.056 1.00 11.31 N ATOM 486 CA ALA A 34 13.643 11.046 -20.947 1.00 4.15 C ATOM 487 C ALA A 34 13.903 9.918 -19.953 1.00 15.35 C ATOM 488 O ALA A 34 13.260 8.864 -20.011 1.00 1.33 O ATOM 489 CB ALA A 34 12.963 12.224 -20.253 1.00 42.14 C ATOM 0 H ALA A 34 11.875 10.303 -21.788 1.00 11.31 H new ATOM 0 HA ALA A 34 14.602 11.380 -21.343 1.00 4.15 H new ATOM 0 HB1 ALA A 34 13.586 12.568 -19.427 1.00 42.14 H new ATOM 0 HB2 ALA A 34 12.825 13.036 -20.967 1.00 42.14 H new ATOM 0 HB3 ALA A 34 11.993 11.909 -19.869 1.00 42.14 H new ATOM 495 N ASP A 35 14.857 10.138 -19.059 1.00 65.10 N ATOM 496 CA ASP A 35 15.174 9.177 -18.007 1.00 21.44 C ATOM 497 C ASP A 35 14.208 9.352 -16.844 1.00 35.34 C ATOM 498 O ASP A 35 13.947 10.478 -16.414 1.00 10.32 O ATOM 499 CB ASP A 35 16.619 9.360 -17.520 1.00 10.33 C ATOM 500 CG ASP A 35 17.652 8.969 -18.566 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.791 9.683 -19.580 1.00 62.15 O ATOM 502 OD2 ASP A 35 18.347 7.947 -18.374 1.00 74.13 O ATOM 0 H ASP A 35 15.431 10.981 -19.040 1.00 65.10 H new ATOM 0 HA ASP A 35 15.074 8.171 -18.414 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.772 10.401 -17.237 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.773 8.760 -16.623 1.00 10.33 H new ATOM 507 N VAL A 36 13.680 8.244 -16.335 1.00 51.02 N ATOM 508 CA VAL A 36 12.681 8.286 -15.269 1.00 14.20 C ATOM 509 C VAL A 36 13.363 8.116 -13.898 1.00 74.22 C ATOM 510 O VAL A 36 13.756 7.009 -13.525 1.00 4.35 O ATOM 511 CB VAL A 36 11.605 7.181 -15.466 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.331 7.521 -14.699 1.00 54.14 C ATOM 513 CG2 VAL A 36 11.303 6.965 -16.949 1.00 3.12 C ATOM 0 H VAL A 36 13.927 7.303 -16.643 1.00 51.02 H new ATOM 0 HA VAL A 36 12.185 9.256 -15.308 1.00 14.20 H new ATOM 0 HB VAL A 36 12.006 6.250 -15.066 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.593 6.734 -14.852 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.558 7.604 -13.636 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.931 8.468 -15.060 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.547 6.187 -17.057 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.933 7.893 -17.384 1.00 3.12 H new ATOM 0 HG23 VAL A 36 12.213 6.661 -17.465 1.00 3.12 H new ATOM 523 N PRO A 37 13.513 9.216 -13.131 1.00 42.20 N ATOM 524 CA PRO A 37 14.256 9.211 -11.855 1.00 21.34 C ATOM 525 C PRO A 37 13.570 8.382 -10.762 1.00 1.14 C ATOM 526 O PRO A 37 12.501 8.752 -10.283 1.00 71.23 O ATOM 527 CB PRO A 37 14.297 10.693 -11.461 1.00 33.33 C ATOM 528 CG PRO A 37 13.128 11.306 -12.153 1.00 74.14 C ATOM 529 CD PRO A 37 12.965 10.549 -13.443 1.00 3.15 C ATOM 0 HA PRO A 37 15.239 8.754 -11.967 1.00 21.34 H new ATOM 0 HB2 PRO A 37 14.226 10.817 -10.380 1.00 33.33 H new ATOM 0 HB3 PRO A 37 15.231 11.160 -11.774 1.00 33.33 H new ATOM 0 HG2 PRO A 37 12.229 11.231 -11.541 1.00 74.14 H new ATOM 0 HG3 PRO A 37 13.298 12.366 -12.342 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.919 10.492 -13.746 1.00 3.15 H new ATOM 0 HD3 PRO A 37 13.508 11.025 -14.259 1.00 3.15 H new ATOM 537 N ALA A 38 14.231 7.291 -10.356 1.00 5.25 N ATOM 538 CA ALA A 38 13.678 6.303 -9.413 1.00 34.34 C ATOM 539 C ALA A 38 12.980 6.945 -8.207 1.00 32.33 C ATOM 540 O ALA A 38 13.329 8.050 -7.784 1.00 13.31 O ATOM 541 CB ALA A 38 14.782 5.364 -8.940 1.00 11.05 C ATOM 0 H ALA A 38 15.173 7.064 -10.674 1.00 5.25 H new ATOM 0 HA ALA A 38 12.915 5.743 -9.953 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.367 4.636 -8.243 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.209 4.843 -9.797 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.561 5.940 -8.441 1.00 11.05 H new ATOM 547 N GLY A 39 12.009 6.222 -7.647 1.00 34.21 N ATOM 548 CA GLY A 39 11.187 6.748 -6.566 1.00 13.01 C ATOM 549 C GLY A 39 9.741 6.912 -6.997 1.00 60.32 C ATOM 550 O GLY A 39 8.940 7.547 -6.309 1.00 53.32 O ATOM 0 H GLY A 39 11.775 5.270 -7.928 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.238 6.077 -5.709 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.583 7.710 -6.242 1.00 13.01 H new ATOM 554 N TRP A 40 9.415 6.324 -8.145 1.00 51.51 N ATOM 555 CA TRP A 40 8.069 6.386 -8.716 1.00 73.43 C ATOM 556 C TRP A 40 7.438 4.998 -8.771 1.00 13.52 C ATOM 557 O TRP A 40 7.998 4.023 -8.259 1.00 74.51 O ATOM 558 CB TRP A 40 8.130 6.987 -10.131 1.00 45.14 C ATOM 559 CG TRP A 40 9.309 6.499 -10.928 1.00 44.13 C ATOM 560 CD1 TRP A 40 10.441 7.201 -11.192 1.00 34.43 C ATOM 561 CD2 TRP A 40 9.485 5.211 -11.543 1.00 12.14 C ATOM 562 NE1 TRP A 40 11.320 6.438 -11.918 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.755 5.213 -12.154 1.00 71.13 C ATOM 564 CE3 TRP A 40 8.700 4.058 -11.633 1.00 32.41 C ATOM 565 CZ2 TRP A 40 11.253 4.111 -12.845 1.00 14.53 C ATOM 566 CZ3 TRP A 40 9.195 2.966 -12.320 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.462 2.998 -12.916 1.00 62.31 C ATOM 0 H TRP A 40 10.077 5.790 -8.708 1.00 51.51 H new ATOM 0 HA TRP A 40 7.453 7.020 -8.078 1.00 73.43 H new ATOM 0 HB2 TRP A 40 7.212 6.741 -10.664 1.00 45.14 H new ATOM 0 HB3 TRP A 40 8.174 8.074 -10.056 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.624 8.217 -10.875 1.00 34.43 H new ATOM 0 HE1 TRP A 40 12.244 6.735 -12.231 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.723 4.021 -11.173 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 12.228 4.135 -13.308 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 8.594 2.072 -12.399 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.821 2.126 -13.442 1.00 62.31 H new ATOM 578 N ARG A 41 6.280 4.926 -9.414 1.00 24.31 N ATOM 579 CA ARG A 41 5.551 3.680 -9.593 1.00 20.05 C ATOM 580 C ARG A 41 4.534 3.848 -10.729 1.00 55.23 C ATOM 581 O ARG A 41 3.709 4.757 -10.713 1.00 13.03 O ATOM 582 CB ARG A 41 4.879 3.299 -8.263 1.00 53.34 C ATOM 583 CG ARG A 41 3.925 2.112 -8.330 1.00 52.42 C ATOM 584 CD ARG A 41 3.774 1.438 -6.966 1.00 12.34 C ATOM 585 NE ARG A 41 3.756 2.403 -5.858 1.00 63.22 N ATOM 586 CZ ARG A 41 3.743 2.059 -4.567 1.00 44.45 C ATOM 587 NH1 ARG A 41 3.711 0.782 -4.209 1.00 42.12 N ATOM 588 NH2 ARG A 41 3.792 2.995 -3.630 1.00 31.14 N ATOM 0 H ARG A 41 5.818 5.736 -9.828 1.00 24.31 H new ATOM 0 HA ARG A 41 6.226 2.871 -9.872 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.657 3.078 -7.532 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.330 4.164 -7.892 1.00 53.34 H new ATOM 0 HG2 ARG A 41 2.949 2.447 -8.682 1.00 52.42 H new ATOM 0 HG3 ARG A 41 4.294 1.388 -9.056 1.00 52.42 H new ATOM 0 HD2 ARG A 41 2.852 0.857 -6.952 1.00 12.34 H new ATOM 0 HD3 ARG A 41 4.595 0.736 -6.819 1.00 12.34 H new ATOM 0 HE ARG A 41 3.753 3.397 -6.089 1.00 63.22 H new ATOM 0 HH11 ARG A 41 3.696 0.053 -4.922 1.00 42.12 H new ATOM 0 HH12 ARG A 41 3.701 0.529 -3.221 1.00 42.12 H new ATOM 0 HH21 ARG A 41 3.840 3.979 -3.894 1.00 31.14 H new ATOM 0 HH22 ARG A 41 3.782 2.731 -2.645 1.00 31.14 H new ATOM 602 N VAL A 42 4.591 2.962 -11.712 1.00 41.41 N ATOM 603 CA VAL A 42 3.803 3.118 -12.935 1.00 54.33 C ATOM 604 C VAL A 42 2.442 2.432 -12.803 1.00 41.04 C ATOM 605 O VAL A 42 2.314 1.423 -12.103 1.00 60.22 O ATOM 606 CB VAL A 42 4.555 2.527 -14.161 1.00 3.04 C ATOM 607 CG1 VAL A 42 3.914 2.982 -15.468 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.036 2.906 -14.131 1.00 13.44 C ATOM 0 H VAL A 42 5.174 2.125 -11.691 1.00 41.41 H new ATOM 0 HA VAL A 42 3.652 4.187 -13.088 1.00 54.33 H new ATOM 0 HB VAL A 42 4.479 1.441 -14.104 1.00 3.04 H new ATOM 0 HG11 VAL A 42 4.460 2.554 -16.309 1.00 41.04 H new ATOM 0 HG12 VAL A 42 2.877 2.648 -15.500 1.00 41.04 H new ATOM 0 HG13 VAL A 42 3.947 4.070 -15.530 1.00 41.04 H new ATOM 0 HG21 VAL A 42 6.538 2.480 -14.999 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.134 3.991 -14.151 1.00 13.44 H new ATOM 0 HG23 VAL A 42 6.493 2.517 -13.221 1.00 13.44 H new ATOM 618 N VAL A 43 1.414 2.982 -13.462 1.00 12.04 N ATOM 619 CA VAL A 43 0.112 2.317 -13.506 1.00 4.12 C ATOM 620 C VAL A 43 0.019 1.461 -14.767 1.00 0.32 C ATOM 621 O VAL A 43 -0.577 0.385 -14.749 1.00 14.03 O ATOM 622 CB VAL A 43 -1.088 3.302 -13.433 1.00 51.33 C ATOM 623 CG1 VAL A 43 -1.230 4.114 -14.716 1.00 51.05 C ATOM 624 CG2 VAL A 43 -2.379 2.545 -13.117 1.00 73.33 C ATOM 0 H VAL A 43 1.459 3.870 -13.963 1.00 12.04 H new ATOM 0 HA VAL A 43 0.044 1.690 -12.617 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.893 4.008 -12.626 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.080 4.791 -14.626 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -0.321 4.692 -14.883 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.391 3.440 -15.557 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -3.211 3.248 -13.069 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -2.570 1.810 -13.898 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -2.278 2.037 -12.158 1.00 73.33 H new ATOM 634 N HIS A 44 0.640 1.936 -15.849 1.00 64.55 N ATOM 635 CA HIS A 44 0.768 1.167 -17.087 1.00 44.42 C ATOM 636 C HIS A 44 1.936 1.712 -17.905 1.00 73.35 C ATOM 637 O HIS A 44 2.054 2.930 -18.083 1.00 2.12 O ATOM 638 CB HIS A 44 -0.520 1.209 -17.923 1.00 33.41 C ATOM 639 CG HIS A 44 -0.503 0.238 -19.073 1.00 64.22 C ATOM 640 ND1 HIS A 44 0.121 0.498 -20.276 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.025 -1.007 -19.190 1.00 24.33 C ATOM 642 CE1 HIS A 44 -0.017 -0.540 -21.077 1.00 61.35 C ATOM 643 NE2 HIS A 44 -0.708 -1.467 -20.444 1.00 12.24 N ATOM 0 H HIS A 44 1.067 2.862 -15.891 1.00 64.55 H new ATOM 0 HA HIS A 44 0.952 0.126 -16.820 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -1.372 0.988 -17.280 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.665 2.218 -18.308 1.00 33.41 H new ATOM 0 HD1 HIS A 44 0.613 1.360 -20.510 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -1.586 -1.539 -18.436 1.00 24.33 H new ATOM 0 HE1 HIS A 44 0.371 -0.618 -22.082 1.00 61.35 H new ATOM 652 N GLY A 45 2.793 0.808 -18.381 1.00 42.11 N ATOM 653 CA GLY A 45 4.004 1.193 -19.092 1.00 12.53 C ATOM 654 C GLY A 45 3.765 1.638 -20.524 1.00 61.03 C ATOM 655 O GLY A 45 2.616 1.820 -20.944 1.00 13.13 O ATOM 0 H GLY A 45 2.666 -0.199 -18.284 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.491 2.002 -18.548 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.695 0.350 -19.095 1.00 12.53 H new ATOM 659 N GLU A 46 4.871 1.766 -21.261 1.00 70.20 N ATOM 660 CA GLU A 46 4.912 2.368 -22.602 1.00 12.32 C ATOM 661 C GLU A 46 3.786 1.886 -23.521 1.00 41.42 C ATOM 662 O GLU A 46 3.250 0.783 -23.359 1.00 12.04 O ATOM 663 CB GLU A 46 6.266 2.098 -23.280 1.00 10.22 C ATOM 664 CG GLU A 46 7.478 2.561 -22.469 1.00 43.31 C ATOM 665 CD GLU A 46 8.137 1.441 -21.668 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.411 0.664 -21.004 1.00 5.12 O ATOM 667 OE2 GLU A 46 9.383 1.341 -21.703 1.00 62.12 O ATOM 0 H GLU A 46 5.785 1.448 -20.938 1.00 70.20 H new ATOM 0 HA GLU A 46 4.773 3.438 -22.449 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.357 1.029 -23.470 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.280 2.596 -24.249 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.214 2.995 -23.146 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.168 3.352 -21.786 1.00 43.31 H new ATOM 674 N ALA A 47 3.446 2.722 -24.503 1.00 23.10 N ATOM 675 CA ALA A 47 2.348 2.440 -25.415 1.00 63.51 C ATOM 676 C ALA A 47 2.489 3.212 -26.724 1.00 73.41 C ATOM 677 O ALA A 47 3.239 4.185 -26.804 1.00 62.32 O ATOM 678 CB ALA A 47 1.041 2.796 -24.744 1.00 61.02 C ATOM 0 H ALA A 47 3.922 3.606 -24.684 1.00 23.10 H new ATOM 0 HA ALA A 47 2.368 1.377 -25.657 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.215 2.587 -25.423 1.00 61.02 H new ATOM 0 HB2 ALA A 47 0.924 2.203 -23.837 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.040 3.855 -24.488 1.00 61.02 H new ATOM 684 N ASP A 48 1.757 2.758 -27.740 1.00 43.44 N ATOM 685 CA ASP A 48 1.697 3.438 -29.032 1.00 51.31 C ATOM 686 C ASP A 48 0.714 4.606 -28.971 1.00 41.22 C ATOM 687 O ASP A 48 -0.099 4.701 -28.041 1.00 41.42 O ATOM 688 CB ASP A 48 1.259 2.462 -30.139 1.00 34.15 C ATOM 689 CG ASP A 48 2.229 1.304 -30.346 1.00 34.52 C ATOM 690 OD1 ASP A 48 2.180 0.331 -29.559 1.00 44.10 O ATOM 691 OD2 ASP A 48 3.030 1.358 -31.305 1.00 61.52 O ATOM 0 H ASP A 48 1.191 1.911 -27.691 1.00 43.44 H new ATOM 0 HA ASP A 48 2.694 3.814 -29.262 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.275 2.062 -29.892 1.00 34.15 H new ATOM 0 HB3 ASP A 48 1.154 3.010 -31.075 1.00 34.15 H new ATOM 696 N ARG A 49 0.771 5.479 -29.976 1.00 53.53 N ATOM 697 CA ARG A 49 -0.121 6.637 -30.058 1.00 35.31 C ATOM 698 C ARG A 49 -1.582 6.196 -29.956 1.00 63.41 C ATOM 699 O ARG A 49 -2.375 6.793 -29.222 1.00 64.05 O ATOM 700 CB ARG A 49 0.139 7.411 -31.369 1.00 64.50 C ATOM 701 CG ARG A 49 -0.671 8.708 -31.532 1.00 25.32 C ATOM 702 CD ARG A 49 -2.060 8.468 -32.121 1.00 61.13 C ATOM 703 NE ARG A 49 -1.989 7.930 -33.480 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.877 7.086 -34.013 1.00 64.24 C ATOM 705 NH1 ARG A 49 -3.908 6.647 -33.299 1.00 24.55 N ATOM 706 NH2 ARG A 49 -2.733 6.687 -35.269 1.00 74.33 N ATOM 0 H ARG A 49 1.431 5.406 -30.751 1.00 53.53 H new ATOM 0 HA ARG A 49 0.084 7.304 -29.220 1.00 35.31 H new ATOM 0 HB2 ARG A 49 1.200 7.654 -31.425 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.082 6.754 -32.210 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -0.772 9.193 -30.561 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.122 9.395 -32.176 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.610 7.775 -31.484 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -2.618 9.404 -32.130 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.204 8.221 -34.063 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -4.028 6.954 -32.334 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -4.580 6.003 -33.716 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -1.947 7.024 -35.824 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -3.409 6.043 -35.680 1.00 74.33 H new ATOM 720 N ALA A 50 -1.930 5.142 -30.689 1.00 72.03 N ATOM 721 CA ALA A 50 -3.289 4.608 -30.674 1.00 51.03 C ATOM 722 C ALA A 50 -3.707 4.234 -29.252 1.00 12.03 C ATOM 723 O ALA A 50 -4.804 4.547 -28.816 1.00 12.24 O ATOM 724 CB ALA A 50 -3.387 3.399 -31.598 1.00 12.12 C ATOM 0 H ALA A 50 -1.288 4.640 -31.302 1.00 72.03 H new ATOM 0 HA ALA A 50 -3.970 5.379 -31.034 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.404 3.008 -31.579 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.131 3.697 -32.615 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.696 2.627 -31.261 1.00 12.12 H new ATOM 730 N ALA A 51 -2.786 3.607 -28.536 1.00 52.32 N ATOM 731 CA ALA A 51 -3.006 3.135 -27.167 1.00 4.44 C ATOM 732 C ALA A 51 -3.198 4.308 -26.186 1.00 42.22 C ATOM 733 O ALA A 51 -3.972 4.232 -25.178 1.00 11.11 O ATOM 734 CB ALA A 51 -1.810 2.285 -26.789 1.00 13.05 C ATOM 0 H ALA A 51 -1.850 3.406 -28.889 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.923 2.548 -27.112 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.935 1.913 -25.772 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.730 1.443 -27.477 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.903 2.887 -26.846 1.00 13.05 H new ATOM 740 N CYS A 52 -2.468 5.384 -26.492 1.00 32.44 N ATOM 741 CA CYS A 52 -2.567 6.640 -25.766 1.00 51.42 C ATOM 742 C CYS A 52 -3.939 7.254 -25.986 1.00 23.32 C ATOM 743 O CYS A 52 -4.503 7.863 -25.082 1.00 3.22 O ATOM 744 CB CYS A 52 -1.456 7.598 -26.218 1.00 61.32 C ATOM 745 SG CYS A 52 -1.316 9.103 -25.227 1.00 33.32 S ATOM 0 H CYS A 52 -1.791 5.402 -27.254 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.441 6.453 -24.700 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -0.503 7.069 -26.189 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -1.634 7.877 -27.256 1.00 61.32 H new ATOM 0 HG CYS A 52 -0.350 9.839 -25.690 1.00 33.32 H new ATOM 751 N LEU A 53 -4.463 7.103 -27.199 1.00 43.35 N ATOM 752 CA LEU A 53 -5.843 7.476 -27.487 1.00 74.32 C ATOM 753 C LEU A 53 -6.803 6.487 -26.833 1.00 2.01 C ATOM 754 O LEU A 53 -7.823 6.886 -26.284 1.00 41.12 O ATOM 755 CB LEU A 53 -6.089 7.537 -28.999 1.00 44.01 C ATOM 756 CG LEU A 53 -5.275 8.598 -29.759 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.646 8.605 -31.239 1.00 70.12 C ATOM 758 CD2 LEU A 53 -5.478 9.982 -29.139 1.00 15.11 C ATOM 0 H LEU A 53 -3.953 6.725 -27.997 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.023 8.468 -27.074 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.867 6.559 -29.426 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.149 7.726 -29.170 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.219 8.342 -29.677 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -5.059 9.363 -31.758 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -5.438 7.626 -31.671 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.707 8.831 -31.347 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -4.893 10.718 -29.692 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -6.534 10.250 -29.184 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -5.152 9.966 -28.099 1.00 15.11 H new ATOM 770 N GLU A 54 -6.444 5.199 -26.874 1.00 54.41 N ATOM 771 CA GLU A 54 -7.288 4.120 -26.352 1.00 14.33 C ATOM 772 C GLU A 54 -7.543 4.292 -24.861 1.00 52.22 C ATOM 773 O GLU A 54 -8.557 3.812 -24.343 1.00 22.30 O ATOM 774 CB GLU A 54 -6.658 2.740 -26.635 1.00 0.25 C ATOM 775 CG GLU A 54 -7.378 1.938 -27.717 1.00 41.53 C ATOM 776 CD GLU A 54 -7.459 2.671 -29.045 1.00 73.12 C ATOM 777 OE1 GLU A 54 -6.506 2.573 -29.844 1.00 55.44 O ATOM 778 OE2 GLU A 54 -8.485 3.342 -29.303 1.00 65.32 O ATOM 0 H GLU A 54 -5.561 4.876 -27.270 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.246 4.173 -26.868 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.619 2.881 -26.933 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.650 2.160 -25.712 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -6.861 0.990 -27.863 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -8.386 1.702 -27.376 1.00 41.53 H new ATOM 785 N TYR A 55 -6.627 4.987 -24.177 1.00 63.34 N ATOM 786 CA TYR A 55 -6.861 5.388 -22.774 1.00 53.30 C ATOM 787 C TYR A 55 -8.274 5.972 -22.586 1.00 12.43 C ATOM 788 O TYR A 55 -8.817 5.947 -21.479 1.00 25.40 O ATOM 789 CB TYR A 55 -5.815 6.440 -22.320 1.00 54.33 C ATOM 790 CG TYR A 55 -6.334 7.868 -22.232 1.00 33.53 C ATOM 791 CD1 TYR A 55 -6.608 8.604 -23.378 1.00 54.33 C ATOM 792 CD2 TYR A 55 -6.569 8.465 -20.997 1.00 42.04 C ATOM 793 CE1 TYR A 55 -7.100 9.889 -23.300 1.00 14.43 C ATOM 794 CE2 TYR A 55 -7.067 9.749 -20.911 1.00 5.14 C ATOM 795 CZ TYR A 55 -7.330 10.456 -22.064 1.00 71.24 C ATOM 796 OH TYR A 55 -7.842 11.730 -21.983 1.00 1.32 O ATOM 0 H TYR A 55 -5.729 5.282 -24.559 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.764 4.490 -22.163 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -5.430 6.149 -21.343 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.975 6.417 -23.014 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -6.432 8.161 -24.347 1.00 54.33 H new ATOM 0 HD2 TYR A 55 -6.358 7.915 -20.092 1.00 42.04 H new ATOM 0 HE1 TYR A 55 -7.304 10.448 -24.201 1.00 14.43 H new ATOM 0 HE2 TYR A 55 -7.250 10.197 -19.946 1.00 5.14 H new ATOM 0 HH TYR A 55 -7.946 11.982 -21.042 1.00 1.32 H new ATOM 806 N ILE A 56 -8.858 6.505 -23.660 1.00 72.14 N ATOM 807 CA ILE A 56 -10.213 7.049 -23.606 1.00 54.34 C ATOM 808 C ILE A 56 -11.218 5.938 -23.307 1.00 35.30 C ATOM 809 O ILE A 56 -12.053 6.060 -22.408 1.00 14.25 O ATOM 810 CB ILE A 56 -10.598 7.763 -24.937 1.00 50.34 C ATOM 811 CG1 ILE A 56 -11.943 8.484 -24.798 1.00 13.53 C ATOM 812 CG2 ILE A 56 -10.654 6.780 -26.110 1.00 54.41 C ATOM 813 CD1 ILE A 56 -12.313 9.291 -26.024 1.00 32.34 C ATOM 0 H ILE A 56 -8.414 6.571 -24.576 1.00 72.14 H new ATOM 0 HA ILE A 56 -10.239 7.788 -22.805 1.00 54.34 H new ATOM 0 HB ILE A 56 -9.820 8.497 -25.145 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -12.724 7.749 -24.605 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -11.906 9.145 -23.932 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -10.925 7.315 -27.020 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -9.678 6.314 -26.241 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -11.399 6.011 -25.905 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -13.275 9.777 -25.863 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -11.550 10.048 -26.205 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -12.381 8.630 -26.888 1.00 32.34 H new ATOM 825 N GLU A 57 -11.106 4.854 -24.062 1.00 31.32 N ATOM 826 CA GLU A 57 -12.029 3.737 -23.979 1.00 13.01 C ATOM 827 C GLU A 57 -11.788 2.921 -22.716 1.00 51.21 C ATOM 828 O GLU A 57 -12.731 2.501 -22.042 1.00 71.31 O ATOM 829 CB GLU A 57 -11.883 2.858 -25.225 1.00 52.35 C ATOM 830 CG GLU A 57 -12.938 1.762 -25.335 1.00 14.33 C ATOM 831 CD GLU A 57 -14.341 2.327 -25.465 1.00 72.01 C ATOM 832 OE1 GLU A 57 -14.777 2.586 -26.604 1.00 53.13 O ATOM 833 OE2 GLU A 57 -15.013 2.525 -24.430 1.00 43.21 O ATOM 0 H GLU A 57 -10.367 4.727 -24.753 1.00 31.32 H new ATOM 0 HA GLU A 57 -13.046 4.126 -23.932 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.936 3.490 -26.112 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.895 2.398 -25.220 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.719 1.135 -26.199 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.886 1.121 -24.455 1.00 14.33 H new ATOM 840 N GLU A 58 -10.519 2.689 -22.405 1.00 12.22 N ATOM 841 CA GLU A 58 -10.157 1.866 -21.260 1.00 60.15 C ATOM 842 C GLU A 58 -10.287 2.648 -19.951 1.00 33.10 C ATOM 843 O GLU A 58 -10.741 2.099 -18.947 1.00 31.32 O ATOM 844 CB GLU A 58 -8.751 1.299 -21.442 1.00 74.11 C ATOM 845 CG GLU A 58 -7.682 2.349 -21.496 1.00 63.14 C ATOM 846 CD GLU A 58 -6.326 1.795 -21.915 1.00 0.13 C ATOM 847 OE1 GLU A 58 -5.964 0.688 -21.455 1.00 52.44 O ATOM 848 OE2 GLU A 58 -5.628 2.458 -22.706 1.00 74.42 O ATOM 0 H GLU A 58 -9.725 3.058 -22.929 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.854 1.030 -21.200 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.535 0.615 -20.621 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.721 0.714 -22.361 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -7.982 3.129 -22.195 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -7.590 2.817 -20.516 1.00 63.14 H new ATOM 855 N HIS A 59 -9.918 3.936 -19.993 1.00 11.51 N ATOM 856 CA HIS A 59 -9.991 4.848 -18.836 1.00 45.14 C ATOM 857 C HIS A 59 -9.649 4.144 -17.520 1.00 52.43 C ATOM 858 O HIS A 59 -10.534 3.846 -16.715 1.00 13.30 O ATOM 859 CB HIS A 59 -11.365 5.551 -18.751 1.00 40.10 C ATOM 860 CG HIS A 59 -12.554 4.634 -18.832 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.929 3.780 -17.816 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.449 4.437 -19.830 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.996 3.098 -18.185 1.00 40.20 C ATOM 864 NE2 HIS A 59 -14.333 3.479 -19.403 1.00 25.42 N ATOM 0 H HIS A 59 -9.557 4.381 -20.837 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.233 5.615 -18.996 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.415 6.105 -17.814 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -11.433 6.282 -19.557 1.00 40.10 H new ATOM 0 HD1 HIS A 59 -12.454 3.690 -16.918 1.00 32.20 H new ATOM 0 HD2 HIS A 59 -13.464 4.941 -20.785 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -14.507 2.354 -17.592 1.00 40.20 H new