USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 13 HIS : no HE2:sc= 0.0866 K(o=0.087,f=-1.9) USER MOD Single : A 21 MET CE :methyl 164:sc= -2.26 (180deg=-2.92) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.062) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.516 10.529 -12.433 1.00 0.65 N ATOM 187 CA HIS A 13 -1.429 11.015 -11.602 1.00 0.62 C ATOM 188 C HIS A 13 -1.623 10.563 -10.156 1.00 0.54 C ATOM 189 O HIS A 13 -0.687 10.060 -9.529 1.00 0.50 O ATOM 190 CB HIS A 13 -1.302 12.538 -11.720 1.00 0.66 C ATOM 191 CG HIS A 13 0.009 13.069 -11.196 1.00 1.07 C ATOM 192 ND1 HIS A 13 0.851 12.449 -10.295 1.00 2.48 N ATOM 193 CD2 HIS A 13 0.596 14.251 -11.563 1.00 1.89 C ATOM 194 CE1 HIS A 13 1.920 13.247 -10.128 1.00 2.44 C ATOM 195 NE2 HIS A 13 1.811 14.354 -10.881 1.00 1.93 N ATOM 0 HA HIS A 13 -0.491 10.586 -11.954 1.00 0.62 H new ATOM 0 HB2 HIS A 13 -1.410 12.825 -12.766 1.00 0.66 H new ATOM 0 HB3 HIS A 13 -2.121 13.007 -11.174 1.00 0.66 H new ATOM 0 HD1 HIS A 13 0.691 11.550 -9.840 1.00 2.48 H new ATOM 0 HD2 HIS A 13 0.192 14.974 -12.256 1.00 1.89 H new ATOM 0 HE1 HIS A 13 2.753 13.028 -9.477 1.00 2.44 H new ATOM 203 N LEU A 14 -2.826 10.746 -9.613 1.00 0.55 N ATOM 204 CA LEU A 14 -3.092 10.476 -8.208 1.00 0.48 C ATOM 205 C LEU A 14 -3.212 8.988 -7.914 1.00 0.48 C ATOM 206 O LEU A 14 -3.265 8.626 -6.745 1.00 0.42 O ATOM 207 CB LEU A 14 -4.283 11.300 -7.682 1.00 0.59 C ATOM 208 CG LEU A 14 -5.691 10.690 -7.838 1.00 1.77 C ATOM 209 CD1 LEU A 14 -6.094 9.742 -6.700 1.00 2.63 C ATOM 210 CD2 LEU A 14 -6.720 11.825 -7.871 1.00 2.58 C ATOM 0 H LEU A 14 -3.636 11.083 -10.134 1.00 0.55 H new ATOM 0 HA LEU A 14 -2.220 10.812 -7.647 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -4.116 11.496 -6.623 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -4.276 12.265 -8.189 1.00 0.59 H new ATOM 0 HG LEU A 14 -5.667 10.108 -8.759 1.00 1.77 H new ATOM 0 HD11 LEU A 14 -7.096 9.356 -6.885 1.00 2.63 H new ATOM 0 HD12 LEU A 14 -5.389 8.912 -6.651 1.00 2.63 H new ATOM 0 HD13 LEU A 14 -6.083 10.284 -5.754 1.00 2.63 H new ATOM 0 HD21 LEU A 14 -7.720 11.406 -7.981 1.00 2.58 H new ATOM 0 HD22 LEU A 14 -6.665 12.393 -6.943 1.00 2.58 H new ATOM 0 HD23 LEU A 14 -6.508 12.484 -8.713 1.00 2.58 H new ATOM 235 N ARG A 16 -0.722 7.185 -8.210 1.00 0.48 N ATOM 236 CA ARG A 16 0.505 7.013 -7.439 1.00 0.45 C ATOM 237 C ARG A 16 0.354 7.448 -5.975 1.00 0.36 C ATOM 238 O ARG A 16 1.330 7.475 -5.238 1.00 0.58 O ATOM 239 CB ARG A 16 1.697 7.678 -8.144 1.00 0.59 C ATOM 240 CG ARG A 16 2.512 6.643 -8.928 1.00 0.76 C ATOM 241 CD ARG A 16 1.670 5.882 -9.959 1.00 0.86 C ATOM 242 NE ARG A 16 2.524 5.066 -10.835 1.00 1.20 N ATOM 243 CZ ARG A 16 2.092 4.138 -11.697 1.00 1.97 C ATOM 244 NH1 ARG A 16 0.792 3.851 -11.783 1.00 2.80 N ATOM 245 NH2 ARG A 16 2.966 3.497 -12.477 1.00 2.26 N ATOM 0 HA ARG A 16 0.714 5.944 -7.396 1.00 0.45 H new ATOM 0 HB2 ARG A 16 1.339 8.454 -8.821 1.00 0.59 H new ATOM 0 HB3 ARG A 16 2.334 8.167 -7.407 1.00 0.59 H new ATOM 0 HG2 ARG A 16 3.335 7.145 -9.437 1.00 0.76 H new ATOM 0 HG3 ARG A 16 2.955 5.932 -8.231 1.00 0.76 H new ATOM 0 HD2 ARG A 16 0.951 5.242 -9.447 1.00 0.86 H new ATOM 0 HD3 ARG A 16 1.097 6.589 -10.559 1.00 0.86 H new ATOM 0 HE ARG A 16 3.531 5.220 -10.781 1.00 1.20 H new ATOM 0 HH11 ARG A 16 0.121 4.340 -11.190 1.00 2.80 H new ATOM 0 HH12 ARG A 16 0.469 3.143 -12.442 1.00 2.80 H new ATOM 0 HH21 ARG A 16 3.960 3.715 -12.415 1.00 2.26 H new ATOM 0 HH22 ARG A 16 2.639 2.789 -13.135 1.00 2.26 H new ATOM 259 N GLU A 17 -0.871 7.710 -5.536 1.00 0.28 N ATOM 260 CA GLU A 17 -1.276 7.991 -4.177 1.00 0.27 C ATOM 261 C GLU A 17 -2.249 6.883 -3.756 1.00 0.32 C ATOM 262 O GLU A 17 -1.967 6.034 -2.919 1.00 0.34 O ATOM 263 CB GLU A 17 -1.867 9.403 -4.133 1.00 0.36 C ATOM 264 CG GLU A 17 -1.225 10.279 -3.057 1.00 0.46 C ATOM 265 CD GLU A 17 -1.590 11.746 -3.287 1.00 1.42 C ATOM 266 OE1 GLU A 17 -2.696 12.138 -2.854 1.00 2.72 O ATOM 267 OE2 GLU A 17 -0.767 12.445 -3.919 1.00 2.54 O ATOM 0 H GLU A 17 -1.664 7.732 -6.177 1.00 0.28 H new ATOM 0 HA GLU A 17 -0.450 7.985 -3.466 1.00 0.27 H new ATOM 0 HB2 GLU A 17 -1.738 9.877 -5.106 1.00 0.36 H new ATOM 0 HB3 GLU A 17 -2.940 9.338 -3.950 1.00 0.36 H new ATOM 0 HG2 GLU A 17 -1.563 9.963 -2.070 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -0.142 10.158 -3.077 1.00 0.46 H new ATOM 274 N VAL A 18 -3.386 6.785 -4.421 1.00 0.42 N ATOM 275 CA VAL A 18 -4.455 5.907 -3.944 1.00 0.52 C ATOM 276 C VAL A 18 -4.184 4.443 -4.294 1.00 0.53 C ATOM 277 O VAL A 18 -4.904 3.562 -3.835 1.00 0.61 O ATOM 278 CB VAL A 18 -5.828 6.386 -4.475 1.00 0.66 C ATOM 279 CG1 VAL A 18 -6.551 5.455 -5.465 1.00 0.80 C ATOM 280 CG2 VAL A 18 -6.783 6.588 -3.301 1.00 0.78 C ATOM 0 H VAL A 18 -3.598 7.291 -5.281 1.00 0.42 H new ATOM 0 HA VAL A 18 -4.480 5.965 -2.856 1.00 0.52 H new ATOM 0 HB VAL A 18 -5.585 7.297 -5.021 1.00 0.66 H new ATOM 0 HG11 VAL A 18 -7.499 5.904 -5.761 1.00 0.80 H new ATOM 0 HG12 VAL A 18 -5.928 5.308 -6.347 1.00 0.80 H new ATOM 0 HG13 VAL A 18 -6.738 4.493 -4.989 1.00 0.80 H new ATOM 0 HG21 VAL A 18 -7.750 6.925 -3.673 1.00 0.78 H new ATOM 0 HG22 VAL A 18 -6.908 5.646 -2.767 1.00 0.78 H new ATOM 0 HG23 VAL A 18 -6.373 7.337 -2.624 1.00 0.78 H new ATOM 290 N LEU A 19 -3.141 4.165 -5.078 1.00 0.49 N ATOM 291 CA LEU A 19 -2.719 2.830 -5.436 1.00 0.55 C ATOM 292 C LEU A 19 -1.307 2.578 -4.944 1.00 0.48 C ATOM 293 O LEU A 19 -1.056 1.514 -4.407 1.00 0.48 O ATOM 294 CB LEU A 19 -2.879 2.622 -6.942 1.00 0.68 C ATOM 295 CG LEU A 19 -2.948 1.142 -7.336 1.00 0.81 C ATOM 296 CD1 LEU A 19 -3.806 1.008 -8.596 1.00 0.88 C ATOM 297 CD2 LEU A 19 -1.563 0.554 -7.631 1.00 0.88 C ATOM 0 H LEU A 19 -2.556 4.892 -5.489 1.00 0.49 H new ATOM 0 HA LEU A 19 -3.354 2.092 -4.946 1.00 0.55 H new ATOM 0 HB2 LEU A 19 -3.785 3.125 -7.279 1.00 0.68 H new ATOM 0 HB3 LEU A 19 -2.043 3.092 -7.459 1.00 0.68 H new ATOM 0 HG LEU A 19 -3.377 0.595 -6.496 1.00 0.81 H new ATOM 0 HD11 LEU A 19 -3.863 -0.041 -8.887 1.00 0.88 H new ATOM 0 HD12 LEU A 19 -4.809 1.384 -8.395 1.00 0.88 H new ATOM 0 HD13 LEU A 19 -3.358 1.585 -9.405 1.00 0.88 H new ATOM 0 HD21 LEU A 19 -1.664 -0.496 -7.905 1.00 0.88 H new ATOM 0 HD22 LEU A 19 -1.103 1.101 -8.454 1.00 0.88 H new ATOM 0 HD23 LEU A 19 -0.935 0.638 -6.744 1.00 0.88 H new ATOM 309 N GLU A 20 -0.375 3.517 -5.091 1.00 0.43 N ATOM 310 CA GLU A 20 0.959 3.308 -4.553 1.00 0.42 C ATOM 311 C GLU A 20 0.926 3.424 -3.035 1.00 0.33 C ATOM 312 O GLU A 20 1.375 2.520 -2.351 1.00 0.40 O ATOM 313 CB GLU A 20 1.975 4.270 -5.176 1.00 0.48 C ATOM 314 CG GLU A 20 3.347 3.620 -5.410 1.00 0.72 C ATOM 315 CD GLU A 20 3.946 2.961 -4.165 1.00 2.27 C ATOM 316 OE1 GLU A 20 4.337 3.717 -3.251 1.00 3.23 O ATOM 317 OE2 GLU A 20 4.018 1.710 -4.172 1.00 3.65 O ATOM 0 H GLU A 20 -0.517 4.408 -5.567 1.00 0.43 H new ATOM 0 HA GLU A 20 1.287 2.302 -4.814 1.00 0.42 H new ATOM 0 HB2 GLU A 20 1.586 4.637 -6.126 1.00 0.48 H new ATOM 0 HB3 GLU A 20 2.095 5.136 -4.525 1.00 0.48 H new ATOM 0 HG2 GLU A 20 3.253 2.870 -6.195 1.00 0.72 H new ATOM 0 HG3 GLU A 20 4.039 4.379 -5.775 1.00 0.72 H new ATOM 324 N MET A 21 0.359 4.496 -2.483 1.00 0.24 N ATOM 325 CA MET A 21 0.330 4.692 -1.045 1.00 0.25 C ATOM 326 C MET A 21 -0.594 3.662 -0.426 1.00 0.24 C ATOM 327 O MET A 21 -0.261 3.097 0.604 1.00 0.25 O ATOM 328 CB MET A 21 -0.137 6.104 -0.665 1.00 0.35 C ATOM 329 CG MET A 21 0.917 6.841 0.158 1.00 0.66 C ATOM 330 SD MET A 21 2.459 7.164 -0.745 1.00 2.94 S ATOM 331 CE MET A 21 1.795 7.777 -2.320 1.00 3.26 C ATOM 0 H MET A 21 -0.087 5.242 -3.018 1.00 0.24 H new ATOM 0 HA MET A 21 1.345 4.572 -0.665 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.356 6.671 -1.570 1.00 0.35 H new ATOM 0 HB3 MET A 21 -1.065 6.041 -0.096 1.00 0.35 H new ATOM 0 HG2 MET A 21 0.501 7.789 0.498 1.00 0.66 H new ATOM 0 HG3 MET A 21 1.144 6.255 1.048 1.00 0.66 H new ATOM 0 HE1 MET A 21 2.585 8.282 -2.876 1.00 3.26 H new ATOM 0 HE2 MET A 21 1.417 6.939 -2.906 1.00 3.26 H new ATOM 0 HE3 MET A 21 0.984 8.479 -2.125 1.00 3.26 H new ATOM 341 N ALA A 22 -1.758 3.411 -1.030 1.00 0.30 N ATOM 342 CA ALA A 22 -2.634 2.371 -0.500 1.00 0.38 C ATOM 343 C ALA A 22 -1.945 1.007 -0.537 1.00 0.34 C ATOM 344 O ALA A 22 -1.947 0.275 0.451 1.00 0.34 O ATOM 345 CB ALA A 22 -3.953 2.325 -1.266 1.00 0.50 C ATOM 0 H ALA A 22 -2.105 3.896 -1.858 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.852 2.616 0.539 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -4.587 1.542 -0.851 1.00 0.50 H new ATOM 0 HB2 ALA A 22 -4.459 3.286 -1.178 1.00 0.50 H new ATOM 0 HB3 ALA A 22 -3.756 2.114 -2.317 1.00 0.50 H new ATOM 351 N ARG A 23 -1.366 0.629 -1.680 1.00 0.38 N ATOM 352 CA ARG A 23 -0.798 -0.707 -1.816 1.00 0.47 C ATOM 353 C ARG A 23 0.389 -0.871 -0.883 1.00 0.42 C ATOM 354 O ARG A 23 0.599 -1.956 -0.359 1.00 0.47 O ATOM 355 CB ARG A 23 -0.398 -1.010 -3.266 1.00 0.63 C ATOM 356 CG ARG A 23 -0.037 -2.487 -3.428 1.00 1.28 C ATOM 357 CD ARG A 23 0.407 -2.807 -4.857 1.00 1.42 C ATOM 358 NE ARG A 23 1.849 -2.583 -5.044 1.00 2.07 N ATOM 359 CZ ARG A 23 2.567 -3.070 -6.065 1.00 2.87 C ATOM 360 NH1 ARG A 23 1.950 -3.683 -7.078 1.00 3.24 N ATOM 361 NH2 ARG A 23 3.895 -2.955 -6.070 1.00 4.23 N ATOM 0 H ARG A 23 -1.281 1.219 -2.508 1.00 0.38 H new ATOM 0 HA ARG A 23 -1.567 -1.427 -1.536 1.00 0.47 H new ATOM 0 HB2 ARG A 23 -1.219 -0.755 -3.936 1.00 0.63 H new ATOM 0 HB3 ARG A 23 0.451 -0.389 -3.552 1.00 0.63 H new ATOM 0 HG2 ARG A 23 0.761 -2.745 -2.732 1.00 1.28 H new ATOM 0 HG3 ARG A 23 -0.898 -3.103 -3.168 1.00 1.28 H new ATOM 0 HD2 ARG A 23 0.167 -3.845 -5.088 1.00 1.42 H new ATOM 0 HD3 ARG A 23 -0.151 -2.187 -5.559 1.00 1.42 H new ATOM 0 HE ARG A 23 2.336 -2.018 -4.348 1.00 2.07 H new ATOM 0 HH11 ARG A 23 0.935 -3.780 -7.073 1.00 3.24 H new ATOM 0 HH12 ARG A 23 2.494 -4.055 -7.857 1.00 3.24 H new ATOM 0 HH21 ARG A 23 4.370 -2.494 -5.294 1.00 4.23 H new ATOM 0 HH22 ARG A 23 4.436 -3.328 -6.850 1.00 4.23 H new ATOM 375 N ALA A 24 1.183 0.179 -0.715 1.00 0.38 N ATOM 376 CA ALA A 24 2.370 0.200 0.108 1.00 0.43 C ATOM 377 C ALA A 24 1.991 0.094 1.570 1.00 0.30 C ATOM 378 O ALA A 24 2.560 -0.719 2.280 1.00 0.30 O ATOM 379 CB ALA A 24 3.164 1.482 -0.137 1.00 0.56 C ATOM 0 H ALA A 24 1.003 1.074 -1.171 1.00 0.38 H new ATOM 0 HA ALA A 24 2.994 -0.653 -0.158 1.00 0.43 H new ATOM 0 HB1 ALA A 24 4.055 1.483 0.490 1.00 0.56 H new ATOM 0 HB2 ALA A 24 3.458 1.533 -1.185 1.00 0.56 H new ATOM 0 HB3 ALA A 24 2.546 2.345 0.109 1.00 0.56 H new ATOM 385 N GLU A 25 1.040 0.904 2.027 1.00 0.28 N ATOM 386 CA GLU A 25 0.557 0.894 3.398 1.00 0.36 C ATOM 387 C GLU A 25 0.001 -0.484 3.723 1.00 0.32 C ATOM 388 O GLU A 25 0.250 -1.000 4.804 1.00 0.43 O ATOM 389 CB GLU A 25 -0.454 2.024 3.618 1.00 0.51 C ATOM 390 CG GLU A 25 -0.862 2.174 5.094 1.00 0.74 C ATOM 391 CD GLU A 25 -2.197 1.509 5.447 1.00 1.74 C ATOM 392 OE1 GLU A 25 -2.536 0.485 4.813 1.00 3.27 O ATOM 393 OE2 GLU A 25 -2.871 2.044 6.356 1.00 2.46 O ATOM 0 H GLU A 25 0.577 1.598 1.440 1.00 0.28 H new ATOM 0 HA GLU A 25 1.377 1.085 4.091 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -0.026 2.963 3.266 1.00 0.51 H new ATOM 0 HB3 GLU A 25 -1.343 1.833 3.017 1.00 0.51 H new ATOM 0 HG2 GLU A 25 -0.079 1.747 5.721 1.00 0.74 H new ATOM 0 HG3 GLU A 25 -0.922 3.235 5.337 1.00 0.74 H new ATOM 400 N GLN A 26 -0.661 -1.130 2.766 1.00 0.29 N ATOM 401 CA GLN A 26 -1.140 -2.483 2.934 1.00 0.41 C ATOM 402 C GLN A 26 0.026 -3.455 2.974 1.00 0.32 C ATOM 403 O GLN A 26 0.050 -4.335 3.828 1.00 0.35 O ATOM 404 CB GLN A 26 -2.169 -2.841 1.858 1.00 0.61 C ATOM 405 CG GLN A 26 -2.628 -4.304 1.982 1.00 0.90 C ATOM 406 CD GLN A 26 -3.856 -4.607 1.126 1.00 1.77 C ATOM 407 OE1 GLN A 26 -4.820 -3.855 1.102 1.00 3.04 O ATOM 408 NE2 GLN A 26 -3.863 -5.728 0.415 1.00 2.23 N ATOM 0 H GLN A 26 -0.876 -0.723 1.856 1.00 0.29 H new ATOM 0 HA GLN A 26 -1.656 -2.558 3.891 1.00 0.41 H new ATOM 0 HB2 GLN A 26 -3.031 -2.180 1.943 1.00 0.61 H new ATOM 0 HB3 GLN A 26 -1.737 -2.676 0.871 1.00 0.61 H new ATOM 0 HG2 GLN A 26 -1.812 -4.964 1.687 1.00 0.90 H new ATOM 0 HG3 GLN A 26 -2.854 -4.523 3.026 1.00 0.90 H new ATOM 0 HE21 GLN A 26 -3.056 -6.352 0.438 1.00 2.23 H new ATOM 0 HE22 GLN A 26 -4.675 -5.965 -0.155 1.00 2.23 H new ATOM 417 N LEU A 27 1.010 -3.320 2.084 1.00 0.31 N ATOM 418 CA LEU A 27 2.152 -4.220 2.105 1.00 0.38 C ATOM 419 C LEU A 27 2.928 -4.020 3.400 1.00 0.33 C ATOM 420 O LEU A 27 3.571 -4.946 3.872 1.00 0.43 O ATOM 421 CB LEU A 27 3.077 -4.013 0.890 1.00 0.49 C ATOM 422 CG LEU A 27 3.140 -5.272 0.009 1.00 0.62 C ATOM 423 CD1 LEU A 27 1.950 -5.317 -0.951 1.00 1.19 C ATOM 424 CD2 LEU A 27 4.437 -5.296 -0.804 1.00 0.83 C ATOM 0 H LEU A 27 1.036 -2.608 1.354 1.00 0.31 H new ATOM 0 HA LEU A 27 1.777 -5.242 2.050 1.00 0.38 H new ATOM 0 HB2 LEU A 27 2.719 -3.171 0.298 1.00 0.49 H new ATOM 0 HB3 LEU A 27 4.079 -3.758 1.234 1.00 0.49 H new ATOM 0 HG LEU A 27 3.108 -6.141 0.667 1.00 0.62 H new ATOM 0 HD11 LEU A 27 2.012 -6.215 -1.566 1.00 1.19 H new ATOM 0 HD12 LEU A 27 1.022 -5.332 -0.380 1.00 1.19 H new ATOM 0 HD13 LEU A 27 1.967 -4.436 -1.593 1.00 1.19 H new ATOM 0 HD21 LEU A 27 4.463 -6.194 -1.421 1.00 0.83 H new ATOM 0 HD22 LEU A 27 4.482 -4.415 -1.444 1.00 0.83 H new ATOM 0 HD23 LEU A 27 5.291 -5.296 -0.127 1.00 0.83 H new ATOM 436 N ALA A 28 2.890 -2.818 3.972 1.00 0.27 N ATOM 437 CA ALA A 28 3.728 -2.427 5.088 1.00 0.37 C ATOM 438 C ALA A 28 3.094 -2.944 6.366 1.00 0.33 C ATOM 439 O ALA A 28 3.759 -3.558 7.194 1.00 0.36 O ATOM 440 CB ALA A 28 3.881 -0.904 5.121 1.00 0.47 C ATOM 0 H ALA A 28 2.260 -2.078 3.661 1.00 0.27 H new ATOM 0 HA ALA A 28 4.725 -2.855 4.984 1.00 0.37 H new ATOM 0 HB1 ALA A 28 4.512 -0.620 5.963 1.00 0.47 H new ATOM 0 HB2 ALA A 28 4.340 -0.564 4.193 1.00 0.47 H new ATOM 0 HB3 ALA A 28 2.900 -0.442 5.231 1.00 0.47 H new ATOM 446 N GLN A 29 1.788 -2.748 6.514 1.00 0.33 N ATOM 447 CA GLN A 29 1.038 -3.311 7.612 1.00 0.40 C ATOM 448 C GLN A 29 1.099 -4.831 7.527 1.00 0.30 C ATOM 449 O GLN A 29 1.226 -5.500 8.543 1.00 0.33 O ATOM 450 CB GLN A 29 -0.399 -2.779 7.615 1.00 0.54 C ATOM 451 CG GLN A 29 -1.199 -3.418 8.758 1.00 0.70 C ATOM 452 CD GLN A 29 -2.422 -2.592 9.143 1.00 1.48 C ATOM 453 OE1 GLN A 29 -2.394 -1.859 10.123 1.00 2.76 O ATOM 454 NE2 GLN A 29 -3.519 -2.710 8.407 1.00 2.17 N ATOM 0 H GLN A 29 1.226 -2.192 5.870 1.00 0.33 H new ATOM 0 HA GLN A 29 1.479 -3.007 8.561 1.00 0.40 H new ATOM 0 HB2 GLN A 29 -0.393 -1.695 7.728 1.00 0.54 H new ATOM 0 HB3 GLN A 29 -0.877 -2.998 6.660 1.00 0.54 H new ATOM 0 HG2 GLN A 29 -1.517 -4.417 8.461 1.00 0.70 H new ATOM 0 HG3 GLN A 29 -0.554 -3.535 9.629 1.00 0.70 H new ATOM 0 HE21 GLN A 29 -3.524 -3.326 7.594 1.00 2.17 H new ATOM 0 HE22 GLN A 29 -4.358 -2.185 8.654 1.00 2.17 H new ATOM 463 N GLN A 30 1.042 -5.396 6.325 1.00 0.24 N ATOM 464 CA GLN A 30 1.047 -6.835 6.137 1.00 0.26 C ATOM 465 C GLN A 30 2.468 -7.386 6.168 1.00 0.27 C ATOM 466 O GLN A 30 2.653 -8.590 6.241 1.00 0.46 O ATOM 467 CB GLN A 30 0.327 -7.195 4.834 1.00 0.36 C ATOM 468 CG GLN A 30 -0.183 -8.644 4.816 1.00 0.47 C ATOM 469 CD GLN A 30 -1.709 -8.685 4.823 1.00 1.71 C ATOM 470 OE1 GLN A 30 -2.344 -8.654 3.777 1.00 2.64 O ATOM 471 NE2 GLN A 30 -2.329 -8.732 5.997 1.00 2.99 N ATOM 0 H GLN A 30 0.991 -4.865 5.456 1.00 0.24 H new ATOM 0 HA GLN A 30 0.507 -7.300 6.962 1.00 0.26 H new ATOM 0 HB2 GLN A 30 -0.514 -6.517 4.690 1.00 0.36 H new ATOM 0 HB3 GLN A 30 1.006 -7.043 3.995 1.00 0.36 H new ATOM 0 HG2 GLN A 30 0.194 -9.156 3.931 1.00 0.47 H new ATOM 0 HG3 GLN A 30 0.203 -9.180 5.683 1.00 0.47 H new ATOM 0 HE21 GLN A 30 -1.786 -8.757 6.860 1.00 2.99 H new ATOM 0 HE22 GLN A 30 -3.348 -8.743 6.035 1.00 2.99 H new ATOM 480 N ALA A 31 3.474 -6.523 6.147 1.00 0.23 N ATOM 481 CA ALA A 31 4.868 -6.894 6.277 1.00 0.31 C ATOM 482 C ALA A 31 5.209 -6.979 7.752 1.00 0.30 C ATOM 483 O ALA A 31 5.734 -7.985 8.198 1.00 0.34 O ATOM 484 CB ALA A 31 5.772 -5.869 5.589 1.00 0.42 C ATOM 0 H ALA A 31 3.335 -5.519 6.036 1.00 0.23 H new ATOM 0 HA ALA A 31 5.031 -7.859 5.796 1.00 0.31 H new ATOM 0 HB1 ALA A 31 6.814 -6.170 5.701 1.00 0.42 H new ATOM 0 HB2 ALA A 31 5.521 -5.816 4.530 1.00 0.42 H new ATOM 0 HB3 ALA A 31 5.626 -4.890 6.046 1.00 0.42 H new ATOM 490 N HIS A 32 4.933 -5.920 8.509 1.00 0.35 N ATOM 491 CA HIS A 32 5.331 -5.765 9.889 1.00 0.43 C ATOM 492 C HIS A 32 4.391 -6.571 10.757 1.00 0.40 C ATOM 493 O HIS A 32 4.844 -7.234 11.676 1.00 0.44 O ATOM 494 CB HIS A 32 5.299 -4.286 10.302 1.00 0.53 C ATOM 495 CG HIS A 32 6.503 -3.870 11.111 1.00 0.65 C ATOM 496 ND1 HIS A 32 7.075 -2.617 11.117 1.00 1.09 N ATOM 497 CD2 HIS A 32 7.237 -4.663 11.954 1.00 0.90 C ATOM 498 CE1 HIS A 32 8.139 -2.663 11.938 1.00 1.02 C ATOM 499 NE2 HIS A 32 8.277 -3.888 12.469 1.00 0.88 N ATOM 0 H HIS A 32 4.406 -5.121 8.157 1.00 0.35 H new ATOM 0 HA HIS A 32 6.353 -6.124 10.014 1.00 0.43 H new ATOM 0 HB2 HIS A 32 5.239 -3.667 9.407 1.00 0.53 H new ATOM 0 HB3 HIS A 32 4.396 -4.097 10.882 1.00 0.53 H new ATOM 0 HD2 HIS A 32 7.045 -5.702 12.179 1.00 0.90 H new ATOM 0 HE1 HIS A 32 8.793 -1.828 12.142 1.00 1.02 H new ATOM 0 HE2 HIS A 32 9.000 -4.193 13.121 1.00 0.88 H new ATOM 507 N SER A 33 3.089 -6.528 10.463 1.00 0.38 N ATOM 508 CA SER A 33 2.134 -7.370 11.168 1.00 0.43 C ATOM 509 C SER A 33 2.480 -8.829 10.907 1.00 0.34 C ATOM 510 O SER A 33 2.675 -9.599 11.846 1.00 0.37 O ATOM 511 CB SER A 33 0.687 -7.037 10.791 1.00 0.53 C ATOM 512 OG SER A 33 -0.207 -7.651 11.693 1.00 0.74 O ATOM 0 H SER A 33 2.681 -5.925 9.749 1.00 0.38 H new ATOM 0 HA SER A 33 2.206 -7.177 12.238 1.00 0.43 H new ATOM 0 HB2 SER A 33 0.541 -5.957 10.802 1.00 0.53 H new ATOM 0 HB3 SER A 33 0.481 -7.377 9.776 1.00 0.53 H new ATOM 0 HG SER A 33 -1.128 -7.429 11.443 1.00 0.74 H new ATOM 518 N ASN A 34 2.631 -9.207 9.635 1.00 0.27 N ATOM 519 CA ASN A 34 2.954 -10.599 9.329 1.00 0.29 C ATOM 520 C ASN A 34 4.283 -11.004 9.943 1.00 0.25 C ATOM 521 O ASN A 34 4.418 -12.117 10.415 1.00 0.31 O ATOM 522 CB ASN A 34 2.989 -10.893 7.831 1.00 0.40 C ATOM 523 CG ASN A 34 3.224 -12.377 7.590 1.00 0.84 C ATOM 524 OD1 ASN A 34 2.338 -13.190 7.812 1.00 1.11 O ATOM 525 ND2 ASN A 34 4.414 -12.758 7.142 1.00 1.63 N ATOM 0 H ASN A 34 2.538 -8.592 8.827 1.00 0.27 H new ATOM 0 HA ASN A 34 2.147 -11.187 9.767 1.00 0.29 H new ATOM 0 HB2 ASN A 34 2.049 -10.587 7.371 1.00 0.40 H new ATOM 0 HB3 ASN A 34 3.780 -10.311 7.358 1.00 0.40 H new ATOM 0 HD21 ASN A 34 4.604 -13.746 6.976 1.00 1.63 H new ATOM 0 HD22 ASN A 34 5.138 -12.062 6.964 1.00 1.63 H new ATOM 532 N ARG A 35 5.280 -10.125 9.935 1.00 0.25 N ATOM 533 CA ARG A 35 6.596 -10.378 10.475 1.00 0.35 C ATOM 534 C ARG A 35 6.535 -10.456 11.972 1.00 0.39 C ATOM 535 O ARG A 35 7.350 -11.162 12.527 1.00 0.47 O ATOM 536 CB ARG A 35 7.613 -9.300 10.076 1.00 0.47 C ATOM 537 CG ARG A 35 8.158 -9.547 8.666 1.00 1.74 C ATOM 538 CD ARG A 35 9.288 -10.582 8.728 1.00 2.94 C ATOM 539 NE ARG A 35 9.687 -11.035 7.388 1.00 4.51 N ATOM 540 CZ ARG A 35 10.425 -10.341 6.512 1.00 5.19 C ATOM 541 NH1 ARG A 35 10.879 -9.127 6.824 1.00 4.51 N ATOM 542 NH2 ARG A 35 10.704 -10.867 5.319 1.00 6.95 N ATOM 0 H ARG A 35 5.183 -9.190 9.538 1.00 0.25 H new ATOM 0 HA ARG A 35 6.928 -11.328 10.056 1.00 0.35 H new ATOM 0 HB2 ARG A 35 7.142 -8.318 10.120 1.00 0.47 H new ATOM 0 HB3 ARG A 35 8.436 -9.291 10.790 1.00 0.47 H new ATOM 0 HG2 ARG A 35 7.360 -9.902 8.014 1.00 1.74 H new ATOM 0 HG3 ARG A 35 8.528 -8.615 8.239 1.00 1.74 H new ATOM 0 HD2 ARG A 35 10.149 -10.150 9.237 1.00 2.94 H new ATOM 0 HD3 ARG A 35 8.965 -11.438 9.320 1.00 2.94 H new ATOM 0 HE ARG A 35 9.374 -11.962 7.099 1.00 4.51 H new ATOM 0 HH11 ARG A 35 10.665 -8.721 7.735 1.00 4.51 H new ATOM 0 HH12 ARG A 35 11.441 -8.604 6.152 1.00 4.51 H new ATOM 0 HH21 ARG A 35 10.356 -11.795 5.077 1.00 6.95 H new ATOM 0 HH22 ARG A 35 11.266 -10.342 4.649 1.00 6.95 H new ATOM 556 N LYS A 36 5.628 -9.755 12.643 1.00 0.40 N ATOM 557 CA LYS A 36 5.538 -9.895 14.083 1.00 0.49 C ATOM 558 C LYS A 36 4.951 -11.258 14.424 1.00 0.40 C ATOM 559 O LYS A 36 5.472 -11.996 15.248 1.00 0.48 O ATOM 560 CB LYS A 36 4.747 -8.763 14.724 1.00 0.61 C ATOM 561 CG LYS A 36 5.291 -8.563 16.143 1.00 0.80 C ATOM 562 CD LYS A 36 4.289 -7.875 17.066 1.00 1.47 C ATOM 563 CE LYS A 36 4.927 -7.810 18.458 1.00 2.20 C ATOM 564 NZ LYS A 36 3.916 -7.780 19.535 1.00 3.09 N ATOM 0 H LYS A 36 4.964 -9.103 12.224 1.00 0.40 H new ATOM 0 HA LYS A 36 6.544 -9.829 14.499 1.00 0.49 H new ATOM 0 HB2 LYS A 36 4.849 -7.847 14.142 1.00 0.61 H new ATOM 0 HB3 LYS A 36 3.685 -9.006 14.752 1.00 0.61 H new ATOM 0 HG2 LYS A 36 5.561 -9.531 16.564 1.00 0.80 H new ATOM 0 HG3 LYS A 36 6.204 -7.969 16.097 1.00 0.80 H new ATOM 0 HD2 LYS A 36 4.055 -6.874 16.703 1.00 1.47 H new ATOM 0 HD3 LYS A 36 3.351 -8.430 17.098 1.00 1.47 H new ATOM 0 HE2 LYS A 36 5.579 -8.673 18.598 1.00 2.20 H new ATOM 0 HE3 LYS A 36 5.555 -6.922 18.527 1.00 2.20 H new ATOM 0 HZ1 LYS A 36 4.393 -7.736 20.458 1.00 3.09 H new ATOM 0 HZ2 LYS A 36 3.310 -6.943 19.419 1.00 3.09 H new ATOM 0 HZ3 LYS A 36 3.333 -8.640 19.487 1.00 3.09 H new ATOM 578 N LEU A 37 3.839 -11.593 13.778 1.00 0.30 N ATOM 579 CA LEU A 37 3.141 -12.848 14.033 1.00 0.33 C ATOM 580 C LEU A 37 4.033 -14.034 13.673 1.00 0.27 C ATOM 581 O LEU A 37 4.131 -15.007 14.412 1.00 0.33 O ATOM 582 CB LEU A 37 1.804 -12.870 13.269 1.00 0.45 C ATOM 583 CG LEU A 37 0.621 -12.801 14.244 1.00 1.52 C ATOM 584 CD1 LEU A 37 -0.656 -12.377 13.515 1.00 2.01 C ATOM 585 CD2 LEU A 37 0.397 -14.165 14.903 1.00 2.52 C ATOM 0 H LEU A 37 3.399 -11.007 13.068 1.00 0.30 H new ATOM 0 HA LEU A 37 2.913 -12.929 15.096 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.761 -12.029 12.577 1.00 0.45 H new ATOM 0 HB3 LEU A 37 1.736 -13.779 12.671 1.00 0.45 H new ATOM 0 HG LEU A 37 0.857 -12.061 15.009 1.00 1.52 H new ATOM 0 HD11 LEU A 37 -1.483 -12.334 14.224 1.00 2.01 H new ATOM 0 HD12 LEU A 37 -0.510 -11.394 13.068 1.00 2.01 H new ATOM 0 HD13 LEU A 37 -0.886 -13.101 12.733 1.00 2.01 H new ATOM 0 HD21 LEU A 37 -0.445 -14.102 15.592 1.00 2.52 H new ATOM 0 HD22 LEU A 37 0.183 -14.909 14.136 1.00 2.52 H new ATOM 0 HD23 LEU A 37 1.293 -14.456 15.451 1.00 2.52 H new ATOM 597 N MET A 38 4.702 -13.936 12.533 1.00 0.25 N ATOM 598 CA MET A 38 5.603 -14.938 11.994 1.00 0.33 C ATOM 599 C MET A 38 6.834 -15.027 12.866 1.00 0.38 C ATOM 600 O MET A 38 7.318 -16.122 13.135 1.00 0.46 O ATOM 601 CB MET A 38 5.985 -14.534 10.578 1.00 0.40 C ATOM 602 CG MET A 38 6.930 -15.518 9.891 1.00 0.58 C ATOM 603 SD MET A 38 7.346 -15.022 8.197 1.00 1.85 S ATOM 604 CE MET A 38 8.731 -16.153 7.911 1.00 2.14 C ATOM 0 H MET A 38 4.626 -13.115 11.932 1.00 0.25 H new ATOM 0 HA MET A 38 5.119 -15.914 11.975 1.00 0.33 H new ATOM 0 HB2 MET A 38 5.079 -14.437 9.980 1.00 0.40 H new ATOM 0 HB3 MET A 38 6.455 -13.551 10.605 1.00 0.40 H new ATOM 0 HG2 MET A 38 7.846 -15.604 10.475 1.00 0.58 H new ATOM 0 HG3 MET A 38 6.469 -16.506 9.873 1.00 0.58 H new ATOM 0 HE1 MET A 38 9.127 -15.997 6.907 1.00 2.14 H new ATOM 0 HE2 MET A 38 9.515 -15.961 8.644 1.00 2.14 H new ATOM 0 HE3 MET A 38 8.386 -17.182 8.009 1.00 2.14 H new ATOM 614 N GLU A 39 7.335 -13.872 13.305 1.00 0.38 N ATOM 615 CA GLU A 39 8.445 -13.859 14.256 1.00 0.49 C ATOM 616 C GLU A 39 8.064 -14.649 15.506 1.00 0.47 C ATOM 617 O GLU A 39 8.907 -15.341 16.075 1.00 0.61 O ATOM 618 CB GLU A 39 8.878 -12.418 14.553 1.00 0.60 C ATOM 619 CG GLU A 39 9.946 -12.261 15.644 1.00 0.89 C ATOM 620 CD GLU A 39 9.373 -11.733 16.966 1.00 2.29 C ATOM 621 OE1 GLU A 39 8.323 -12.250 17.406 1.00 3.52 O ATOM 622 OE2 GLU A 39 9.985 -10.788 17.515 1.00 3.04 O ATOM 0 H GLU A 39 6.998 -12.951 13.024 1.00 0.38 H new ATOM 0 HA GLU A 39 9.315 -14.354 13.823 1.00 0.49 H new ATOM 0 HB2 GLU A 39 9.256 -11.974 13.632 1.00 0.60 H new ATOM 0 HB3 GLU A 39 7.998 -11.845 14.845 1.00 0.60 H new ATOM 0 HG2 GLU A 39 10.424 -13.225 15.820 1.00 0.89 H new ATOM 0 HG3 GLU A 39 10.721 -11.580 15.292 1.00 0.89 H new ATOM 629 N ILE A 40 6.786 -14.609 15.897 1.00 0.41 N ATOM 630 CA ILE A 40 6.378 -15.307 17.108 1.00 0.48 C ATOM 631 C ILE A 40 6.440 -16.811 16.884 1.00 0.50 C ATOM 632 O ILE A 40 6.917 -17.557 17.739 1.00 0.59 O ATOM 633 CB ILE A 40 5.003 -14.824 17.614 1.00 0.52 C ATOM 634 CG1 ILE A 40 5.156 -14.324 19.063 1.00 0.66 C ATOM 635 CG2 ILE A 40 3.853 -15.848 17.546 1.00 0.54 C ATOM 636 CD1 ILE A 40 5.628 -15.400 20.052 1.00 0.74 C ATOM 0 H ILE A 40 6.041 -14.115 15.406 1.00 0.41 H new ATOM 0 HA ILE A 40 7.079 -15.066 17.908 1.00 0.48 H new ATOM 0 HB ILE A 40 4.707 -14.033 16.925 1.00 0.52 H new ATOM 0 HG12 ILE A 40 5.865 -13.497 19.077 1.00 0.66 H new ATOM 0 HG13 ILE A 40 4.199 -13.929 19.402 1.00 0.66 H new ATOM 0 HG21 ILE A 40 2.939 -15.394 17.928 1.00 0.54 H new ATOM 0 HG22 ILE A 40 3.701 -16.156 16.512 1.00 0.54 H new ATOM 0 HG23 ILE A 40 4.106 -16.719 18.150 1.00 0.54 H new ATOM 0 HD11 ILE A 40 5.710 -14.967 21.049 1.00 0.74 H new ATOM 0 HD12 ILE A 40 4.908 -16.218 20.070 1.00 0.74 H new ATOM 0 HD13 ILE A 40 6.601 -15.779 19.740 1.00 0.74 H new ATOM 648 N ILE A 41 5.945 -17.273 15.735 1.00 0.47 N ATOM 649 CA ILE A 41 5.957 -18.692 15.397 1.00 0.56 C ATOM 650 C ILE A 41 7.305 -19.059 14.756 1.00 0.63 C ATOM 651 O ILE A 41 7.375 -19.696 13.709 1.00 0.83 O ATOM 652 CB ILE A 41 4.693 -19.048 14.584 1.00 0.64 C ATOM 653 CG1 ILE A 41 4.541 -20.573 14.436 1.00 1.52 C ATOM 654 CG2 ILE A 41 4.601 -18.316 13.240 1.00 1.33 C ATOM 655 CD1 ILE A 41 3.128 -20.984 14.011 1.00 1.87 C ATOM 0 H ILE A 41 5.528 -16.678 15.019 1.00 0.47 H new ATOM 0 HA ILE A 41 5.894 -19.320 16.285 1.00 0.56 H new ATOM 0 HB ILE A 41 3.842 -18.684 15.160 1.00 0.64 H new ATOM 0 HG12 ILE A 41 5.258 -20.936 13.700 1.00 1.52 H new ATOM 0 HG13 ILE A 41 4.786 -21.053 15.384 1.00 1.52 H new ATOM 0 HG21 ILE A 41 3.688 -18.615 12.724 1.00 1.33 H new ATOM 0 HG22 ILE A 41 4.584 -17.240 13.412 1.00 1.33 H new ATOM 0 HG23 ILE A 41 5.465 -18.572 12.626 1.00 1.33 H new ATOM 0 HD11 ILE A 41 3.076 -22.069 13.921 1.00 1.87 H new ATOM 0 HD12 ILE A 41 2.411 -20.647 14.759 1.00 1.87 H new ATOM 0 HD13 ILE A 41 2.890 -20.529 13.049 1.00 1.87 H new