USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 376 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 21 LYS NZ :NH3+ 147:sc= -1.38 (180deg=-3.54!) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0335) USER MOD Single : A 25 TYR OH : rot 6:sc= -0.74! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 35:sc= -1.32 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.358 X(o=-0.36,f=-0.19) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.714 3.361 0.430 1.00 0.41 N ATOM 55 CA PHE A 5 4.332 2.909 0.593 1.00 0.40 C ATOM 56 C PHE A 5 3.603 2.889 -0.748 1.00 0.40 C ATOM 57 O PHE A 5 4.057 3.487 -1.724 1.00 0.65 O ATOM 58 CB PHE A 5 3.569 3.817 1.567 1.00 0.52 C ATOM 59 CG PHE A 5 3.749 5.282 1.286 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.127 5.873 0.197 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.541 6.067 2.108 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.291 7.219 -0.064 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.709 7.414 1.850 1.00 1.82 C ATOM 64 CZ PHE A 5 4.083 7.991 0.762 1.00 1.82 C ATOM 0 HA PHE A 5 4.366 1.898 0.998 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.507 3.574 1.522 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.901 3.607 2.584 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.508 5.274 -0.454 1.00 1.61 H new ATOM 0 HD2 PHE A 5 5.033 5.621 2.960 1.00 1.24 H new ATOM 0 HE1 PHE A 5 2.800 7.668 -0.915 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.329 8.015 2.498 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.213 9.044 0.558 1.00 1.82 H new ATOM 74 N GLU A 6 2.469 2.197 -0.783 1.00 0.26 N ATOM 75 CA GLU A 6 1.654 2.101 -1.992 1.00 0.29 C ATOM 76 C GLU A 6 0.173 2.128 -1.634 1.00 0.27 C ATOM 77 O GLU A 6 -0.229 1.602 -0.597 1.00 0.32 O ATOM 78 CB GLU A 6 1.976 0.821 -2.766 1.00 0.35 C ATOM 79 CG GLU A 6 1.168 0.661 -4.043 1.00 1.04 C ATOM 80 CD GLU A 6 1.412 1.786 -5.030 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.389 1.696 -5.803 1.00 2.41 O ATOM 82 OE2 GLU A 6 0.628 2.760 -5.028 1.00 2.36 O ATOM 0 H GLU A 6 2.090 1.691 0.017 1.00 0.26 H new ATOM 0 HA GLU A 6 1.886 2.958 -2.625 1.00 0.29 H new ATOM 0 HB2 GLU A 6 3.037 0.814 -3.015 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.794 -0.039 -2.121 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.420 -0.290 -4.512 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.107 0.623 -3.795 1.00 1.04 H new ATOM 89 N TYR A 7 -0.639 2.741 -2.490 1.00 0.26 N ATOM 90 CA TYR A 7 -2.063 2.831 -2.242 1.00 0.26 C ATOM 91 C TYR A 7 -2.815 1.647 -2.825 1.00 0.24 C ATOM 92 O TYR A 7 -3.006 1.550 -4.037 1.00 0.32 O ATOM 93 CB TYR A 7 -2.611 4.139 -2.810 1.00 0.31 C ATOM 94 CG TYR A 7 -2.320 4.339 -4.280 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.143 4.948 -4.695 1.00 1.25 C ATOM 96 CD2 TYR A 7 -3.222 3.924 -5.250 1.00 1.40 C ATOM 97 CE1 TYR A 7 -0.872 5.137 -6.037 1.00 1.45 C ATOM 98 CE2 TYR A 7 -2.960 4.110 -6.595 1.00 1.70 C ATOM 99 CZ TYR A 7 -1.784 4.717 -6.982 1.00 1.28 C ATOM 100 OH TYR A 7 -1.520 4.904 -8.320 1.00 1.73 O ATOM 0 H TYR A 7 -0.331 3.180 -3.358 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.214 2.814 -1.163 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.690 4.166 -2.656 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.188 4.973 -2.249 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.428 5.279 -3.957 1.00 1.25 H new ATOM 0 HD2 TYR A 7 -4.144 3.448 -4.949 1.00 1.40 H new ATOM 0 HE1 TYR A 7 0.049 5.611 -6.344 1.00 1.45 H new ATOM 0 HE2 TYR A 7 -3.672 3.782 -7.338 1.00 1.70 H new ATOM 0 HH TYR A 7 -2.263 4.551 -8.853 1.00 1.73 H new ATOM 110 N ALA A 8 -3.240 0.744 -1.947 1.00 0.23 N ATOM 111 CA ALA A 8 -3.997 -0.422 -2.372 1.00 0.26 C ATOM 112 C ALA A 8 -5.479 -0.087 -2.356 1.00 0.28 C ATOM 113 O ALA A 8 -6.276 -0.761 -1.705 1.00 0.38 O ATOM 114 CB ALA A 8 -3.711 -1.614 -1.471 1.00 0.35 C ATOM 0 H ALA A 8 -3.073 0.799 -0.942 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.696 -0.692 -3.384 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.289 -2.473 -1.810 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.648 -1.853 -1.511 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -3.990 -1.370 -0.446 1.00 0.35 H new ATOM 120 N GLU A 9 -5.835 0.972 -3.077 1.00 0.25 N ATOM 121 CA GLU A 9 -7.200 1.442 -3.126 1.00 0.32 C ATOM 122 C GLU A 9 -7.818 1.275 -4.493 1.00 0.33 C ATOM 123 O GLU A 9 -7.136 1.080 -5.500 1.00 0.44 O ATOM 124 CB GLU A 9 -7.213 2.902 -2.643 1.00 0.41 C ATOM 125 CG GLU A 9 -7.967 3.899 -3.512 1.00 0.36 C ATOM 126 CD GLU A 9 -7.308 4.123 -4.861 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.297 4.854 -4.913 1.00 2.65 O ATOM 128 OE2 GLU A 9 -7.802 3.567 -5.864 1.00 2.80 O ATOM 0 H GLU A 9 -5.183 1.520 -3.638 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.822 0.836 -2.468 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.645 2.926 -1.643 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.181 3.241 -2.553 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.985 3.542 -3.666 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -8.039 4.851 -2.986 1.00 0.36 H new ATOM 135 N VAL A 10 -9.134 1.358 -4.491 1.00 0.24 N ATOM 136 CA VAL A 10 -9.907 1.216 -5.686 1.00 0.27 C ATOM 137 C VAL A 10 -10.251 2.581 -6.272 1.00 0.27 C ATOM 138 O VAL A 10 -10.269 2.761 -7.489 1.00 0.35 O ATOM 139 CB VAL A 10 -11.156 0.383 -5.405 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.983 0.190 -6.665 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.754 -0.958 -4.805 1.00 0.31 C ATOM 0 H VAL A 10 -9.689 1.527 -3.652 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.315 0.688 -6.433 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.778 0.918 -4.688 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.865 -0.407 -6.433 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.293 1.162 -7.049 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.385 -0.324 -7.418 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.647 -1.550 -4.606 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.113 -1.493 -5.506 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.213 -0.792 -3.873 1.00 0.31 H new ATOM 151 N ASP A 11 -10.528 3.540 -5.394 1.00 0.23 N ATOM 152 CA ASP A 11 -10.813 4.907 -5.822 1.00 0.26 C ATOM 153 C ASP A 11 -10.226 5.953 -4.859 1.00 0.24 C ATOM 154 O ASP A 11 -9.801 7.021 -5.297 1.00 0.28 O ATOM 155 CB ASP A 11 -12.327 5.121 -5.974 1.00 0.31 C ATOM 156 CG ASP A 11 -12.709 6.576 -6.189 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.446 7.103 -7.291 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.281 7.183 -5.259 1.00 2.19 O ATOM 0 H ASP A 11 -10.561 3.397 -4.385 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.331 5.045 -6.790 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.688 4.530 -6.815 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.831 4.748 -5.082 1.00 0.31 H new ATOM 163 N GLU A 12 -10.199 5.658 -3.557 1.00 0.21 N ATOM 164 CA GLU A 12 -9.703 6.642 -2.583 1.00 0.23 C ATOM 165 C GLU A 12 -9.195 6.008 -1.292 1.00 0.23 C ATOM 166 O GLU A 12 -9.686 4.972 -0.870 1.00 0.29 O ATOM 167 CB GLU A 12 -10.806 7.648 -2.255 1.00 0.26 C ATOM 168 CG GLU A 12 -11.186 8.543 -3.423 1.00 0.31 C ATOM 169 CD GLU A 12 -12.297 9.515 -3.075 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.995 10.573 -2.484 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.468 9.217 -3.392 1.00 2.18 O ATOM 0 H GLU A 12 -10.505 4.771 -3.157 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.854 7.141 -3.050 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.691 7.107 -1.921 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.481 8.271 -1.422 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.308 9.101 -3.749 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.500 7.924 -4.263 1.00 0.31 H new ATOM 178 N ILE A 13 -8.235 6.669 -0.647 1.00 0.22 N ATOM 179 CA ILE A 13 -7.666 6.171 0.605 1.00 0.22 C ATOM 180 C ILE A 13 -7.750 7.241 1.697 1.00 0.27 C ATOM 181 O ILE A 13 -8.373 8.286 1.511 1.00 0.34 O ATOM 182 CB ILE A 13 -6.186 5.729 0.420 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.258 6.944 0.296 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.065 4.865 -0.818 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.483 7.743 -0.970 1.00 0.34 C ATOM 0 H ILE A 13 -7.835 7.550 -0.970 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.250 5.302 0.906 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.885 5.159 1.299 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.405 7.594 1.159 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.222 6.606 0.325 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.028 4.556 -0.946 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.695 3.983 -0.709 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.385 5.434 -1.691 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.794 8.588 -0.994 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.308 7.107 -1.838 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.509 8.111 -0.991 1.00 0.34 H new ATOM 197 N VAL A 14 -7.114 6.970 2.831 1.00 0.25 N ATOM 198 CA VAL A 14 -7.096 7.909 3.948 1.00 0.30 C ATOM 199 C VAL A 14 -5.775 7.800 4.702 1.00 0.27 C ATOM 200 O VAL A 14 -5.124 8.804 4.988 1.00 0.30 O ATOM 201 CB VAL A 14 -8.271 7.670 4.921 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.173 8.593 6.129 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.599 7.871 4.206 1.00 0.67 C ATOM 0 H VAL A 14 -6.602 6.105 3.002 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.203 8.912 3.534 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.216 6.641 5.275 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.012 8.405 6.799 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.238 8.404 6.656 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.199 9.631 5.797 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.418 7.699 4.904 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.656 8.890 3.824 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.676 7.168 3.377 1.00 0.67 H new ATOM 213 N GLU A 15 -5.390 6.571 5.018 1.00 0.28 N ATOM 214 CA GLU A 15 -4.137 6.317 5.718 1.00 0.27 C ATOM 215 C GLU A 15 -3.057 5.929 4.716 1.00 0.26 C ATOM 216 O GLU A 15 -3.333 5.245 3.736 1.00 0.48 O ATOM 217 CB GLU A 15 -4.318 5.206 6.754 1.00 0.32 C ATOM 218 CG GLU A 15 -5.344 5.536 7.825 1.00 1.30 C ATOM 219 CD GLU A 15 -5.535 4.407 8.818 1.00 1.98 C ATOM 220 OE1 GLU A 15 -4.760 4.338 9.795 1.00 2.07 O ATOM 221 OE2 GLU A 15 -6.459 3.591 8.619 1.00 2.96 O ATOM 0 H GLU A 15 -5.928 5.732 4.800 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.834 7.226 6.237 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.618 4.291 6.244 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.359 5.005 7.231 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -5.031 6.434 8.358 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -6.299 5.763 7.351 1.00 1.30 H new ATOM 228 N LYS A 16 -1.836 6.391 4.937 1.00 0.20 N ATOM 229 CA LYS A 16 -0.742 6.070 4.026 1.00 0.23 C ATOM 230 C LYS A 16 0.616 6.074 4.739 1.00 0.25 C ATOM 231 O LYS A 16 1.320 7.084 4.720 1.00 0.35 O ATOM 232 CB LYS A 16 -0.713 7.076 2.878 1.00 0.32 C ATOM 233 CG LYS A 16 -0.825 8.523 3.331 1.00 0.41 C ATOM 234 CD LYS A 16 -0.554 9.488 2.187 1.00 0.50 C ATOM 235 CE LYS A 16 0.892 9.410 1.722 1.00 1.43 C ATOM 236 NZ LYS A 16 1.170 10.358 0.608 1.00 2.13 N ATOM 0 H LYS A 16 -1.577 6.982 5.727 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.918 5.065 3.642 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.215 6.950 2.320 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.531 6.855 2.192 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.822 8.704 3.732 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.118 8.708 4.140 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -1.218 9.261 1.353 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -0.780 10.505 2.507 1.00 0.50 H new ATOM 0 HE2 LYS A 16 1.555 9.630 2.559 1.00 1.43 H new ATOM 0 HE3 LYS A 16 1.114 8.393 1.397 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 2.166 10.273 0.321 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 0.556 10.133 -0.201 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 0.983 11.331 0.925 1.00 2.13 H new ATOM 250 N ARG A 17 0.986 4.959 5.364 1.00 0.22 N ATOM 251 CA ARG A 17 2.259 4.881 6.078 1.00 0.31 C ATOM 252 C ARG A 17 2.766 3.446 6.136 1.00 0.30 C ATOM 253 O ARG A 17 2.344 2.678 7.002 1.00 0.33 O ATOM 254 CB ARG A 17 2.092 5.423 7.492 1.00 0.41 C ATOM 255 CG ARG A 17 3.388 5.508 8.274 1.00 1.20 C ATOM 256 CD ARG A 17 3.126 5.940 9.703 1.00 1.68 C ATOM 257 NE ARG A 17 2.691 4.829 10.543 1.00 2.30 N ATOM 258 CZ ARG A 17 2.302 4.972 11.806 1.00 3.07 C ATOM 259 NH1 ARG A 17 2.296 6.173 12.367 1.00 3.46 N ATOM 260 NH2 ARG A 17 1.919 3.914 12.508 1.00 3.83 N ATOM 0 H ARG A 17 0.429 4.105 5.391 1.00 0.22 H new ATOM 0 HA ARG A 17 2.990 5.483 5.539 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.645 6.416 7.440 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.393 4.787 8.034 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.886 4.539 8.268 1.00 1.20 H new ATOM 0 HG3 ARG A 17 4.063 6.216 7.793 1.00 1.20 H new ATOM 0 HD2 ARG A 17 4.033 6.376 10.121 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.364 6.720 9.711 1.00 1.68 H new ATOM 0 HE ARG A 17 2.685 3.892 10.139 1.00 2.30 H new ATOM 0 HH11 ARG A 17 2.590 6.988 11.829 1.00 3.46 H new ATOM 0 HH12 ARG A 17 1.997 6.282 13.336 1.00 3.46 H new ATOM 0 HH21 ARG A 17 1.923 2.989 12.079 1.00 3.83 H new ATOM 0 HH22 ARG A 17 1.621 4.026 13.477 1.00 3.83 H new ATOM 274 N GLY A 18 3.663 3.067 5.230 1.00 0.29 N ATOM 275 CA GLY A 18 4.146 1.704 5.251 1.00 0.28 C ATOM 276 C GLY A 18 5.551 1.516 4.723 1.00 0.32 C ATOM 277 O GLY A 18 6.486 2.209 5.123 1.00 0.41 O ATOM 0 H GLY A 18 4.054 3.664 4.501 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.107 1.336 6.276 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.467 1.085 4.664 1.00 0.28 H new ATOM 281 N LYS A 19 5.674 0.548 3.821 1.00 0.30 N ATOM 282 CA LYS A 19 6.944 0.180 3.209 1.00 0.36 C ATOM 283 C LYS A 19 6.910 0.426 1.708 1.00 0.45 C ATOM 284 O LYS A 19 7.551 1.330 1.175 1.00 0.76 O ATOM 285 CB LYS A 19 7.181 -1.299 3.483 1.00 0.29 C ATOM 286 CG LYS A 19 7.692 -1.581 4.881 1.00 0.37 C ATOM 287 CD LYS A 19 7.931 -3.062 5.076 1.00 0.33 C ATOM 288 CE LYS A 19 8.032 -3.426 6.548 1.00 0.51 C ATOM 289 NZ LYS A 19 9.155 -2.718 7.222 1.00 1.13 N ATOM 0 H LYS A 19 4.886 -0.009 3.491 1.00 0.30 H new ATOM 0 HA LYS A 19 7.747 0.786 3.629 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.249 -1.843 3.329 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.898 -1.684 2.758 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.618 -1.033 5.052 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.970 -1.224 5.616 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.119 -3.625 4.617 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.849 -3.353 4.565 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.095 -3.178 7.048 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.171 -4.503 6.647 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.220 -3.033 8.211 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.046 -2.933 6.731 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 8.984 -1.692 7.196 1.00 1.13 H new ATOM 303 N GLY A 20 6.167 -0.435 1.061 1.00 0.47 N ATOM 304 CA GLY A 20 5.945 -0.400 -0.355 1.00 0.51 C ATOM 305 C GLY A 20 4.597 -1.007 -0.598 1.00 0.42 C ATOM 306 O GLY A 20 3.763 -0.478 -1.323 1.00 0.48 O ATOM 0 H GLY A 20 5.685 -1.205 1.525 1.00 0.47 H new ATOM 0 HA2 GLY A 20 5.980 0.624 -0.726 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.720 -0.957 -0.882 1.00 0.51 H new ATOM 310 N LYS A 21 4.421 -2.151 0.041 1.00 0.33 N ATOM 311 CA LYS A 21 3.173 -2.885 0.028 1.00 0.33 C ATOM 312 C LYS A 21 2.735 -3.197 1.472 1.00 0.27 C ATOM 313 O LYS A 21 1.628 -3.683 1.696 1.00 0.32 O ATOM 314 CB LYS A 21 3.307 -4.177 -0.783 1.00 0.46 C ATOM 315 CG LYS A 21 3.096 -3.980 -2.276 1.00 0.88 C ATOM 316 CD LYS A 21 4.307 -3.349 -2.944 1.00 1.58 C ATOM 317 CE LYS A 21 3.894 -2.430 -4.083 1.00 2.52 C ATOM 318 NZ LYS A 21 5.069 -1.812 -4.757 1.00 3.41 N ATOM 0 H LYS A 21 5.153 -2.600 0.591 1.00 0.33 H new ATOM 0 HA LYS A 21 2.412 -2.268 -0.449 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.298 -4.600 -0.617 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.584 -4.905 -0.415 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.885 -4.942 -2.742 1.00 0.88 H new ATOM 0 HG3 LYS A 21 2.222 -3.349 -2.438 1.00 0.88 H new ATOM 0 HD2 LYS A 21 4.878 -2.784 -2.207 1.00 1.58 H new ATOM 0 HD3 LYS A 21 4.964 -4.131 -3.325 1.00 1.58 H new ATOM 0 HE2 LYS A 21 3.314 -2.995 -4.812 1.00 2.52 H new ATOM 0 HE3 LYS A 21 3.243 -1.645 -3.697 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.861 -1.681 -5.768 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 5.272 -0.889 -4.323 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 5.896 -2.433 -4.652 1.00 3.41 H new ATOM 332 N ASP A 22 3.603 -2.876 2.456 1.00 0.21 N ATOM 333 CA ASP A 22 3.311 -3.109 3.863 1.00 0.23 C ATOM 334 C ASP A 22 2.551 -1.946 4.467 1.00 0.21 C ATOM 335 O ASP A 22 2.373 -1.865 5.680 1.00 0.26 O ATOM 336 CB ASP A 22 4.602 -3.294 4.662 1.00 0.26 C ATOM 337 CG ASP A 22 4.359 -3.869 6.044 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.023 -3.090 6.961 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.510 -5.095 6.215 1.00 1.22 O ATOM 0 H ASP A 22 4.515 -2.452 2.286 1.00 0.21 H new ATOM 0 HA ASP A 22 2.703 -4.012 3.914 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.273 -3.953 4.112 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.106 -2.332 4.757 1.00 0.26 H new ATOM 344 N VAL A 23 2.116 -1.048 3.619 1.00 0.17 N ATOM 345 CA VAL A 23 1.374 0.101 4.063 1.00 0.18 C ATOM 346 C VAL A 23 -0.108 -0.207 4.150 1.00 0.16 C ATOM 347 O VAL A 23 -0.629 -1.043 3.411 1.00 0.18 O ATOM 348 CB VAL A 23 1.601 1.285 3.121 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.854 1.106 1.804 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.196 2.574 3.793 1.00 0.23 C ATOM 0 H VAL A 23 2.265 -1.093 2.611 1.00 0.17 H new ATOM 0 HA VAL A 23 1.733 0.363 5.058 1.00 0.18 H new ATOM 0 HB VAL A 23 2.665 1.329 2.890 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.039 1.966 1.161 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.203 0.200 1.308 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.215 1.023 2.000 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.363 3.408 3.111 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.140 2.529 4.060 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.792 2.717 4.694 1.00 0.23 H new ATOM 360 N GLU A 24 -0.784 0.497 5.027 1.00 0.18 N ATOM 361 CA GLU A 24 -2.206 0.295 5.217 1.00 0.22 C ATOM 362 C GLU A 24 -2.998 1.468 4.647 1.00 0.24 C ATOM 363 O GLU A 24 -3.213 2.477 5.317 1.00 0.48 O ATOM 364 CB GLU A 24 -2.535 0.104 6.696 1.00 0.34 C ATOM 365 CG GLU A 24 -1.609 0.854 7.648 1.00 0.45 C ATOM 366 CD GLU A 24 -1.571 2.347 7.387 1.00 0.86 C ATOM 367 OE1 GLU A 24 -0.754 2.783 6.548 1.00 1.26 O ATOM 368 OE2 GLU A 24 -2.359 3.080 8.021 1.00 1.22 O ATOM 0 H GLU A 24 -0.374 1.217 5.622 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.491 -0.610 4.681 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.560 0.430 6.873 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.494 -0.960 6.931 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -1.933 0.679 8.674 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -0.601 0.450 7.559 1.00 0.45 H new ATOM 375 N TYR A 25 -3.442 1.325 3.412 1.00 0.18 N ATOM 376 CA TYR A 25 -4.196 2.373 2.746 1.00 0.22 C ATOM 377 C TYR A 25 -5.689 2.062 2.788 1.00 0.30 C ATOM 378 O TYR A 25 -6.086 0.905 2.802 1.00 0.65 O ATOM 379 CB TYR A 25 -3.746 2.504 1.291 1.00 0.23 C ATOM 380 CG TYR A 25 -2.619 3.492 1.065 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.354 3.280 1.593 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.820 4.629 0.295 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.325 4.177 1.360 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.798 5.524 0.053 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.553 5.294 0.588 1.00 0.25 C ATOM 386 OH TYR A 25 0.470 6.180 0.343 1.00 0.30 O ATOM 0 H TYR A 25 -3.293 0.489 2.847 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.011 3.312 3.267 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.430 1.524 0.933 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.601 2.804 0.686 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.169 2.402 2.195 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.797 4.817 -0.124 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.653 4.001 1.782 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.975 6.400 -0.553 1.00 0.25 H new ATOM 0 HH TYR A 25 1.306 5.825 0.711 1.00 0.30 H new ATOM 396 N LEU A 26 -6.516 3.089 2.792 1.00 0.19 N ATOM 397 CA LEU A 26 -7.951 2.899 2.812 1.00 0.19 C ATOM 398 C LEU A 26 -8.439 2.810 1.386 1.00 0.17 C ATOM 399 O LEU A 26 -7.761 3.267 0.474 1.00 0.17 O ATOM 400 CB LEU A 26 -8.647 4.056 3.537 1.00 0.20 C ATOM 401 CG LEU A 26 -10.156 4.154 3.294 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.869 4.733 4.504 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.445 4.980 2.050 1.00 0.96 C ATOM 0 H LEU A 26 -6.217 4.064 2.782 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.188 1.981 3.350 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.472 3.952 4.608 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.182 4.992 3.227 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.538 3.146 3.133 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.939 4.791 4.303 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.697 4.092 5.369 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.484 5.732 4.710 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.522 5.038 1.894 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.042 5.985 2.179 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -9.978 4.510 1.185 1.00 0.96 H new ATOM 415 N VAL A 27 -9.591 2.207 1.172 1.00 0.18 N ATOM 416 CA VAL A 27 -10.088 2.106 -0.179 1.00 0.18 C ATOM 417 C VAL A 27 -11.593 2.294 -0.287 1.00 0.18 C ATOM 418 O VAL A 27 -12.379 1.464 0.170 1.00 0.22 O ATOM 419 CB VAL A 27 -9.628 0.803 -0.884 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.497 0.116 -0.131 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.757 -0.187 -1.170 1.00 0.36 C ATOM 0 H VAL A 27 -10.182 1.793 1.892 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.636 2.943 -0.711 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.256 1.133 -1.854 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.206 -0.792 -0.660 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.641 0.788 -0.067 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.832 -0.141 0.874 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.351 -1.070 -1.664 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.230 -0.481 -0.233 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.497 0.282 -1.818 1.00 0.36 H new ATOM 431 N ARG A 28 -11.977 3.406 -0.883 1.00 0.16 N ATOM 432 CA ARG A 28 -13.370 3.674 -1.137 1.00 0.18 C ATOM 433 C ARG A 28 -13.697 2.990 -2.431 1.00 0.16 C ATOM 434 O ARG A 28 -13.742 3.621 -3.486 1.00 0.20 O ATOM 435 CB ARG A 28 -13.642 5.171 -1.244 1.00 0.21 C ATOM 436 CG ARG A 28 -12.988 5.993 -0.144 1.00 1.14 C ATOM 437 CD ARG A 28 -13.699 5.815 1.188 1.00 1.22 C ATOM 438 NE ARG A 28 -15.056 6.354 1.160 1.00 1.99 N ATOM 439 CZ ARG A 28 -15.736 6.695 2.251 1.00 2.29 C ATOM 440 NH1 ARG A 28 -15.190 6.545 3.450 1.00 2.04 N ATOM 441 NH2 ARG A 28 -16.964 7.184 2.145 1.00 3.27 N ATOM 0 H ARG A 28 -11.339 4.137 -1.199 1.00 0.16 H new ATOM 0 HA ARG A 28 -13.988 3.306 -0.317 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.287 5.527 -2.211 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.719 5.338 -1.218 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -11.944 5.698 -0.041 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.996 7.047 -0.423 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.735 4.755 1.441 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -13.128 6.311 1.973 1.00 1.22 H new ATOM 0 HE ARG A 28 -15.507 6.476 0.253 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.246 6.167 3.537 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -15.714 6.807 4.285 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -17.389 7.299 1.225 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -17.483 7.445 2.983 1.00 3.27 H new ATOM 455 N TRP A 29 -13.906 1.677 -2.326 1.00 0.19 N ATOM 456 CA TRP A 29 -14.194 0.813 -3.465 1.00 0.25 C ATOM 457 C TRP A 29 -14.863 1.569 -4.595 1.00 0.25 C ATOM 458 O TRP A 29 -16.078 1.745 -4.609 1.00 0.30 O ATOM 459 CB TRP A 29 -15.088 -0.331 -3.014 1.00 0.34 C ATOM 460 CG TRP A 29 -14.571 -1.679 -3.404 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.676 -1.957 -4.395 1.00 0.61 C ATOM 462 CD2 TRP A 29 -14.924 -2.935 -2.815 1.00 0.67 C ATOM 463 NE1 TRP A 29 -13.448 -3.311 -4.457 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.203 -3.933 -3.496 1.00 0.98 C ATOM 465 CE3 TRP A 29 -15.780 -3.312 -1.775 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -14.311 -5.283 -3.171 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -15.886 -4.653 -1.455 1.00 1.02 C ATOM 468 CH2 TRP A 29 -15.156 -5.623 -2.151 1.00 1.31 C ATOM 0 H TRP A 29 -13.879 1.180 -1.435 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.247 0.427 -3.843 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -15.197 -0.292 -1.930 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.082 -0.195 -3.439 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.214 -1.221 -5.037 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -12.820 -3.777 -5.111 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.347 -2.570 -1.232 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -13.748 -6.034 -3.705 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -16.544 -4.957 -0.654 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -15.262 -6.662 -1.877 1.00 1.31 H new ATOM 479 N LYS A 30 -14.015 2.069 -5.501 1.00 0.25 N ATOM 480 CA LYS A 30 -14.464 2.814 -6.696 1.00 0.30 C ATOM 481 C LYS A 30 -15.866 2.395 -7.148 1.00 0.36 C ATOM 482 O LYS A 30 -16.655 3.222 -7.605 1.00 0.42 O ATOM 483 CB LYS A 30 -13.491 2.587 -7.856 1.00 0.35 C ATOM 484 CG LYS A 30 -13.751 3.492 -9.050 1.00 0.69 C ATOM 485 CD LYS A 30 -12.757 3.239 -10.171 1.00 1.11 C ATOM 486 CE LYS A 30 -12.869 1.821 -10.709 1.00 1.70 C ATOM 487 NZ LYS A 30 -11.935 1.583 -11.844 1.00 2.46 N ATOM 0 H LYS A 30 -13.002 1.973 -5.433 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.491 3.868 -6.418 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.473 2.748 -7.503 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.556 1.547 -8.177 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -14.764 3.328 -9.417 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -13.690 4.534 -8.737 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.930 3.950 -10.979 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -11.744 3.411 -9.806 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -12.657 1.111 -9.909 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -13.892 1.636 -11.036 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -12.042 0.605 -12.182 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -12.153 2.243 -12.618 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -10.956 1.734 -11.526 1.00 2.46 H new ATOM 501 N ASP A 31 -16.158 1.105 -7.022 1.00 0.39 N ATOM 502 CA ASP A 31 -17.464 0.571 -7.385 1.00 0.48 C ATOM 503 C ASP A 31 -18.080 -0.158 -6.193 1.00 0.45 C ATOM 504 O ASP A 31 -18.413 -1.340 -6.278 1.00 0.52 O ATOM 505 CB ASP A 31 -17.339 -0.381 -8.575 1.00 0.59 C ATOM 506 CG ASP A 31 -16.712 0.285 -9.783 1.00 1.31 C ATOM 507 OD1 ASP A 31 -15.466 0.359 -9.841 1.00 1.92 O ATOM 508 OD2 ASP A 31 -17.466 0.733 -10.673 1.00 2.02 O ATOM 0 H ASP A 31 -15.503 0.407 -6.669 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.113 1.399 -7.669 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.738 -1.243 -8.286 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -18.327 -0.756 -8.842 1.00 0.59 H new ATOM 513 N GLY A 32 -18.224 0.558 -5.080 1.00 0.39 N ATOM 514 CA GLY A 32 -18.780 -0.034 -3.876 1.00 0.40 C ATOM 515 C GLY A 32 -19.701 0.907 -3.124 1.00 0.42 C ATOM 516 O GLY A 32 -20.216 1.872 -3.689 1.00 0.59 O ATOM 0 H GLY A 32 -17.964 1.540 -4.991 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.330 -0.936 -4.142 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.966 -0.339 -3.219 1.00 0.40 H new ATOM 520 N GLY A 33 -19.907 0.617 -1.843 1.00 0.43 N ATOM 521 CA GLY A 33 -20.764 1.445 -1.015 1.00 0.48 C ATOM 522 C GLY A 33 -20.300 1.494 0.428 1.00 0.46 C ATOM 523 O GLY A 33 -21.073 1.831 1.325 1.00 0.86 O ATOM 0 H GLY A 33 -19.493 -0.181 -1.362 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.789 2.456 -1.420 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.783 1.061 -1.053 1.00 0.48 H new ATOM 527 N ASP A 34 -19.031 1.157 0.652 1.00 0.45 N ATOM 528 CA ASP A 34 -18.460 1.161 1.995 1.00 0.40 C ATOM 529 C ASP A 34 -17.038 1.713 1.973 1.00 0.38 C ATOM 530 O ASP A 34 -16.544 2.139 0.928 1.00 0.62 O ATOM 531 CB ASP A 34 -18.461 -0.254 2.576 1.00 0.55 C ATOM 532 CG ASP A 34 -19.854 -0.850 2.646 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.565 -0.583 3.638 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.234 -1.584 1.710 1.00 2.13 O ATOM 0 H ASP A 34 -18.379 0.878 -0.081 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.074 1.804 2.626 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -17.825 -0.895 1.965 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.027 -0.234 3.576 1.00 0.55 H new ATOM 539 N CYS A 35 -16.381 1.703 3.128 1.00 0.40 N ATOM 540 CA CYS A 35 -15.015 2.207 3.230 1.00 0.44 C ATOM 541 C CYS A 35 -14.239 1.482 4.325 1.00 0.39 C ATOM 542 O CYS A 35 -14.520 1.646 5.513 1.00 0.61 O ATOM 543 CB CYS A 35 -15.026 3.710 3.512 1.00 0.72 C ATOM 544 SG CYS A 35 -15.816 4.160 5.075 1.00 1.60 S ATOM 0 H CYS A 35 -16.770 1.353 4.004 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.518 2.021 2.278 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.999 4.076 3.517 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -15.541 4.218 2.697 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.570 3.245 5.965 1.00 1.60 H new ATOM 550 N GLU A 36 -13.258 0.683 3.916 1.00 0.32 N ATOM 551 CA GLU A 36 -12.433 -0.064 4.859 1.00 0.43 C ATOM 552 C GLU A 36 -10.953 0.251 4.657 1.00 0.34 C ATOM 553 O GLU A 36 -10.593 1.086 3.827 1.00 0.36 O ATOM 554 CB GLU A 36 -12.678 -1.565 4.707 1.00 0.63 C ATOM 555 CG GLU A 36 -13.832 -2.081 5.550 1.00 1.20 C ATOM 556 CD GLU A 36 -13.601 -1.889 7.035 1.00 1.70 C ATOM 557 OE1 GLU A 36 -13.902 -0.790 7.547 1.00 2.27 O ATOM 558 OE2 GLU A 36 -13.121 -2.840 7.688 1.00 2.22 O ATOM 0 H GLU A 36 -13.015 0.536 2.936 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.713 0.239 5.868 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.877 -1.788 3.659 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.770 -2.102 4.981 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.748 -1.567 5.259 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -13.982 -3.141 5.344 1.00 1.20 H new ATOM 565 N TRP A 37 -10.099 -0.424 5.421 1.00 0.40 N ATOM 566 CA TRP A 37 -8.661 -0.209 5.339 1.00 0.33 C ATOM 567 C TRP A 37 -7.950 -1.392 4.689 1.00 0.35 C ATOM 568 O TRP A 37 -8.416 -2.527 4.755 1.00 0.46 O ATOM 569 CB TRP A 37 -8.098 0.012 6.741 1.00 0.38 C ATOM 570 CG TRP A 37 -8.774 1.121 7.486 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.890 2.421 7.090 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.424 1.030 8.759 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.574 3.145 8.036 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.914 2.313 9.071 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.644 -0.013 9.665 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -10.605 2.580 10.249 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -10.331 0.254 10.835 1.00 0.71 C ATOM 578 CH2 TRP A 37 -10.807 1.541 11.117 1.00 0.70 C ATOM 0 H TRP A 37 -10.381 -1.126 6.105 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.488 0.671 4.719 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.194 -0.911 7.313 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.033 0.231 6.666 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.500 2.823 6.166 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.793 4.139 7.978 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -9.284 -1.009 9.454 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.969 3.572 10.471 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -10.503 -0.543 11.543 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -11.344 1.717 12.037 1.00 0.70 H new ATOM 589 N VAL A 38 -6.804 -1.110 4.075 1.00 0.28 N ATOM 590 CA VAL A 38 -6.002 -2.139 3.425 1.00 0.37 C ATOM 591 C VAL A 38 -5.040 -2.744 4.432 1.00 0.36 C ATOM 592 O VAL A 38 -4.777 -2.160 5.482 1.00 0.31 O ATOM 593 CB VAL A 38 -5.205 -1.563 2.227 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.158 -2.544 1.718 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.153 -1.164 1.110 1.00 0.46 C ATOM 0 H VAL A 38 -6.409 -0.171 4.015 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.677 -2.906 3.045 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.675 -0.677 2.576 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.622 -2.101 0.878 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.454 -2.772 2.518 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.647 -3.462 1.392 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.581 -0.761 0.274 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.713 -2.038 0.778 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.846 -0.406 1.475 1.00 0.46 H new ATOM 605 N LYS A 39 -4.513 -3.913 4.107 1.00 0.46 N ATOM 606 CA LYS A 39 -3.593 -4.584 5.000 1.00 0.48 C ATOM 607 C LYS A 39 -2.186 -4.029 4.891 1.00 0.38 C ATOM 608 O LYS A 39 -1.456 -4.311 3.941 1.00 0.45 O ATOM 609 CB LYS A 39 -3.597 -6.092 4.742 1.00 0.63 C ATOM 610 CG LYS A 39 -2.729 -6.880 5.709 1.00 0.67 C ATOM 611 CD LYS A 39 -2.786 -8.371 5.412 1.00 1.09 C ATOM 612 CE LYS A 39 -1.978 -9.172 6.418 1.00 1.61 C ATOM 613 NZ LYS A 39 -2.076 -10.637 6.170 1.00 2.32 N ATOM 0 H LYS A 39 -4.706 -4.411 3.238 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.937 -4.399 6.018 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.621 -6.460 4.805 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.253 -6.278 3.725 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.698 -6.533 5.642 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -3.061 -6.697 6.731 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.823 -8.706 5.428 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.406 -8.557 4.408 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -0.933 -8.865 6.371 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -2.330 -8.950 7.425 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -1.511 -11.148 6.878 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -3.070 -10.935 6.240 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -1.716 -10.853 5.218 1.00 2.32 H new ATOM 627 N GLY A 40 -1.820 -3.227 5.884 1.00 0.32 N ATOM 628 CA GLY A 40 -0.499 -2.642 5.927 1.00 0.27 C ATOM 629 C GLY A 40 0.505 -3.522 6.639 1.00 0.28 C ATOM 630 O GLY A 40 1.280 -3.051 7.472 1.00 0.35 O ATOM 0 H GLY A 40 -2.423 -2.971 6.666 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.155 -2.455 4.910 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.550 -1.676 6.429 1.00 0.27 H new ATOM 634 N VAL A 41 0.478 -4.807 6.318 1.00 0.29 N ATOM 635 CA VAL A 41 1.408 -5.763 6.894 1.00 0.39 C ATOM 636 C VAL A 41 2.232 -6.421 5.792 1.00 0.38 C ATOM 637 O VAL A 41 3.070 -7.279 6.064 1.00 0.45 O ATOM 638 CB VAL A 41 0.694 -6.867 7.694 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.635 -7.465 8.729 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.571 -6.336 8.355 1.00 0.51 C ATOM 0 H VAL A 41 -0.184 -5.213 5.656 1.00 0.29 H new ATOM 0 HA VAL A 41 2.050 -5.205 7.576 1.00 0.39 H new ATOM 0 HB VAL A 41 0.400 -7.653 6.999 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.115 -8.244 9.286 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.502 -7.895 8.227 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.963 -6.685 9.416 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.054 -7.138 8.913 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.313 -5.525 9.036 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.253 -5.965 7.590 1.00 0.51 H new ATOM 650 N HIS A 42 1.986 -6.023 4.541 1.00 0.35 N ATOM 651 CA HIS A 42 2.716 -6.581 3.416 1.00 0.40 C ATOM 652 C HIS A 42 4.130 -6.068 3.422 1.00 0.36 C ATOM 653 O HIS A 42 4.503 -5.210 2.629 1.00 0.31 O ATOM 654 CB HIS A 42 2.004 -6.271 2.099 1.00 0.43 C ATOM 655 CG HIS A 42 1.681 -7.489 1.290 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.668 -7.523 0.354 1.00 1.35 N ATOM 657 CD2 HIS A 42 2.242 -8.722 1.278 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.619 -8.723 -0.195 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.563 -9.469 0.347 1.00 1.17 N ATOM 0 H HIS A 42 1.290 -5.321 4.290 1.00 0.35 H new ATOM 0 HA HIS A 42 2.749 -7.666 3.513 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.081 -5.732 2.313 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.631 -5.606 1.505 1.00 0.43 H new ATOM 0 HD2 HIS A 42 3.069 -9.055 1.887 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -0.076 -9.040 -0.958 1.00 1.32 H new ATOM 0 HE2 HIS A 42 1.757 -10.443 0.112 1.00 1.17 H new ATOM 668 N VAL A 43 4.908 -6.676 4.310 1.00 0.43 N ATOM 669 CA VAL A 43 6.306 -6.318 4.533 1.00 0.44 C ATOM 670 C VAL A 43 7.162 -6.378 3.279 1.00 0.44 C ATOM 671 O VAL A 43 8.002 -7.261 3.128 1.00 0.54 O ATOM 672 CB VAL A 43 6.947 -7.221 5.609 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.386 -6.802 5.879 1.00 1.49 C ATOM 674 CG2 VAL A 43 6.134 -7.192 6.893 1.00 1.34 C ATOM 0 H VAL A 43 4.583 -7.440 4.903 1.00 0.43 H new ATOM 0 HA VAL A 43 6.281 -5.281 4.868 1.00 0.44 H new ATOM 0 HB VAL A 43 6.953 -8.243 5.231 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.817 -7.452 6.640 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.967 -6.884 4.960 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.405 -5.770 6.230 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.605 -7.835 7.636 1.00 1.34 H new ATOM 0 HG22 VAL A 43 6.090 -6.171 7.273 1.00 1.34 H new ATOM 0 HG23 VAL A 43 5.124 -7.549 6.692 1.00 1.34 H new ATOM 684 N ALA A 44 6.951 -5.410 2.394 1.00 0.36 N ATOM 685 CA ALA A 44 7.732 -5.299 1.177 1.00 0.42 C ATOM 686 C ALA A 44 8.928 -4.397 1.427 1.00 0.41 C ATOM 687 O ALA A 44 9.200 -3.471 0.663 1.00 0.45 O ATOM 688 CB ALA A 44 6.882 -4.778 0.031 1.00 0.48 C ATOM 0 H ALA A 44 6.239 -4.688 2.502 1.00 0.36 H new ATOM 0 HA ALA A 44 8.089 -6.288 0.890 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.491 -4.704 -0.870 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.053 -5.462 -0.147 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.491 -3.793 0.286 1.00 0.48 H new ATOM 694 N GLU A 45 9.640 -4.688 2.512 1.00 0.43 N ATOM 695 CA GLU A 45 10.815 -3.910 2.907 1.00 0.49 C ATOM 696 C GLU A 45 11.709 -3.645 1.706 1.00 0.53 C ATOM 697 O GLU A 45 12.421 -2.644 1.651 1.00 0.62 O ATOM 698 CB GLU A 45 11.603 -4.634 4.012 1.00 0.58 C ATOM 699 CG GLU A 45 12.519 -5.749 3.514 1.00 1.27 C ATOM 700 CD GLU A 45 13.247 -6.449 4.644 1.00 1.96 C ATOM 701 OE1 GLU A 45 12.658 -7.368 5.251 1.00 2.42 O ATOM 702 OE2 GLU A 45 14.407 -6.078 4.922 1.00 2.44 O ATOM 0 H GLU A 45 9.423 -5.463 3.139 1.00 0.43 H new ATOM 0 HA GLU A 45 10.471 -2.954 3.301 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.204 -3.901 4.551 1.00 0.58 H new ATOM 0 HB3 GLU A 45 10.897 -5.055 4.728 1.00 0.58 H new ATOM 0 HG2 GLU A 45 11.929 -6.479 2.959 1.00 1.27 H new ATOM 0 HG3 GLU A 45 13.248 -5.333 2.819 1.00 1.27 H new ATOM 709 N ASP A 46 11.662 -4.558 0.748 1.00 0.54 N ATOM 710 CA ASP A 46 12.454 -4.423 -0.469 1.00 0.62 C ATOM 711 C ASP A 46 11.958 -3.238 -1.279 1.00 0.65 C ATOM 712 O ASP A 46 12.736 -2.379 -1.672 1.00 0.75 O ATOM 713 CB ASP A 46 12.375 -5.699 -1.305 1.00 0.68 C ATOM 714 CG ASP A 46 12.822 -6.927 -0.534 1.00 1.64 C ATOM 715 OD1 ASP A 46 11.982 -7.519 0.175 1.00 2.48 O ATOM 716 OD2 ASP A 46 14.010 -7.296 -0.641 1.00 1.96 O ATOM 0 H ASP A 46 11.086 -5.399 0.787 1.00 0.54 H new ATOM 0 HA ASP A 46 13.495 -4.256 -0.191 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.350 -5.842 -1.648 1.00 0.68 H new ATOM 0 HB3 ASP A 46 12.996 -5.586 -2.194 1.00 0.68 H new ATOM 721 N VAL A 47 10.654 -3.187 -1.498 1.00 0.62 N ATOM 722 CA VAL A 47 10.055 -2.105 -2.263 1.00 0.72 C ATOM 723 C VAL A 47 10.367 -0.756 -1.620 1.00 0.75 C ATOM 724 O VAL A 47 10.475 0.246 -2.303 1.00 0.88 O ATOM 725 CB VAL A 47 8.533 -2.280 -2.365 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.933 -1.206 -3.253 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.185 -3.661 -2.892 1.00 0.76 C ATOM 0 H VAL A 47 9.990 -3.882 -1.157 1.00 0.62 H new ATOM 0 HA VAL A 47 10.482 -2.134 -3.266 1.00 0.72 H new ATOM 0 HB VAL A 47 8.110 -2.179 -1.366 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.854 -1.345 -3.314 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.149 -0.224 -2.833 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.365 -1.276 -4.251 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.102 -3.764 -2.956 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.621 -3.793 -3.882 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.582 -4.419 -2.216 1.00 0.76 H new ATOM 737 N ALA A 48 10.510 -0.781 -0.297 1.00 0.68 N ATOM 738 CA ALA A 48 10.823 0.387 0.532 1.00 0.77 C ATOM 739 C ALA A 48 12.306 0.693 0.456 1.00 0.86 C ATOM 740 O ALA A 48 12.706 1.778 0.036 1.00 0.99 O ATOM 741 CB ALA A 48 10.416 0.124 1.974 1.00 0.70 C ATOM 0 H ALA A 48 10.409 -1.638 0.246 1.00 0.68 H new ATOM 0 HA ALA A 48 10.266 1.247 0.160 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.652 0.996 2.583 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.345 -0.072 2.020 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.959 -0.741 2.353 1.00 0.70 H new ATOM 747 N LYS A 49 13.123 -0.271 0.866 1.00 0.81 N ATOM 748 CA LYS A 49 14.564 -0.105 0.803 1.00 0.92 C ATOM 749 C LYS A 49 14.960 0.201 -0.638 1.00 0.98 C ATOM 750 O LYS A 49 15.970 0.851 -0.903 1.00 1.11 O ATOM 751 CB LYS A 49 15.278 -1.369 1.288 1.00 0.90 C ATOM 752 CG LYS A 49 16.787 -1.216 1.383 1.00 1.34 C ATOM 753 CD LYS A 49 17.461 -2.538 1.712 1.00 2.07 C ATOM 754 CE LYS A 49 17.339 -3.526 0.563 1.00 2.67 C ATOM 755 NZ LYS A 49 17.993 -4.828 0.877 1.00 3.35 N ATOM 0 H LYS A 49 12.812 -1.167 1.242 1.00 0.81 H new ATOM 0 HA LYS A 49 14.860 0.718 1.453 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.887 -1.644 2.267 1.00 0.90 H new ATOM 0 HB3 LYS A 49 15.046 -2.190 0.610 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.175 -0.833 0.439 1.00 1.34 H new ATOM 0 HG3 LYS A 49 17.032 -0.481 2.150 1.00 1.34 H new ATOM 0 HD2 LYS A 49 18.514 -2.365 1.935 1.00 2.07 H new ATOM 0 HD3 LYS A 49 17.011 -2.964 2.609 1.00 2.07 H new ATOM 0 HE2 LYS A 49 16.286 -3.694 0.339 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.791 -3.099 -0.332 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.887 -5.473 0.068 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 19.004 -4.672 1.066 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 17.545 -5.248 1.716 1.00 3.35 H new ATOM 769 N ASP A 50 14.143 -0.292 -1.566 1.00 0.91 N ATOM 770 CA ASP A 50 14.364 -0.076 -2.982 1.00 1.00 C ATOM 771 C ASP A 50 13.618 1.172 -3.445 1.00 1.12 C ATOM 772 O ASP A 50 13.964 1.769 -4.463 1.00 1.28 O ATOM 773 CB ASP A 50 13.912 -1.301 -3.781 1.00 0.94 C ATOM 774 CG ASP A 50 14.514 -1.341 -5.172 1.00 1.38 C ATOM 775 OD1 ASP A 50 15.730 -1.604 -5.284 1.00 2.00 O ATOM 776 OD2 ASP A 50 13.772 -1.107 -6.148 1.00 1.45 O ATOM 0 H ASP A 50 13.315 -0.849 -1.353 1.00 0.91 H new ATOM 0 HA ASP A 50 15.430 0.074 -3.155 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.191 -2.206 -3.242 1.00 0.94 H new ATOM 0 HB3 ASP A 50 12.825 -1.299 -3.859 1.00 0.94 H new ATOM 781 N TYR A 51 12.578 1.560 -2.698 1.00 1.07 N ATOM 782 CA TYR A 51 11.816 2.745 -3.048 1.00 1.22 C ATOM 783 C TYR A 51 12.615 3.989 -2.730 1.00 1.37 C ATOM 784 O TYR A 51 13.106 4.689 -3.615 1.00 1.51 O ATOM 785 CB TYR A 51 10.491 2.849 -2.293 1.00 1.20 C ATOM 786 CG TYR A 51 9.266 2.502 -3.116 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.190 2.839 -4.461 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.177 1.855 -2.542 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.067 2.541 -5.211 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.052 1.551 -3.287 1.00 1.18 C ATOM 791 CZ TYR A 51 7.003 1.897 -4.620 1.00 1.57 C ATOM 792 OH TYR A 51 5.885 1.597 -5.365 1.00 1.77 O ATOM 0 H TYR A 51 12.255 1.074 -1.862 1.00 1.07 H new ATOM 0 HA TYR A 51 11.606 2.661 -4.114 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.529 2.189 -1.426 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.382 3.866 -1.915 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.023 3.343 -4.930 1.00 1.68 H new ATOM 0 HD2 TYR A 51 8.210 1.585 -1.497 1.00 1.11 H new ATOM 0 HE1 TYR A 51 8.025 2.812 -6.256 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.216 1.045 -2.826 1.00 1.18 H new ATOM 0 HH TYR A 51 5.227 1.142 -4.799 1.00 1.77 H new ATOM 802 N GLU A 52 12.746 4.234 -1.428 1.00 1.35 N ATOM 803 CA GLU A 52 13.443 5.404 -0.932 1.00 1.51 C ATOM 804 C GLU A 52 14.955 5.205 -0.917 1.00 1.55 C ATOM 805 O GLU A 52 15.709 6.065 -1.369 1.00 1.70 O ATOM 806 CB GLU A 52 12.950 5.767 0.471 1.00 1.52 C ATOM 807 CG GLU A 52 13.165 4.672 1.505 1.00 1.43 C ATOM 808 CD GLU A 52 12.757 5.101 2.901 1.00 1.44 C ATOM 809 OE1 GLU A 52 11.573 4.915 3.256 1.00 1.20 O ATOM 810 OE2 GLU A 52 13.616 5.625 3.639 1.00 1.77 O ATOM 0 H GLU A 52 12.373 3.628 -0.697 1.00 1.35 H new ATOM 0 HA GLU A 52 13.222 6.224 -1.616 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.462 6.671 0.802 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.887 6.002 0.422 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.593 3.789 1.218 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.216 4.383 1.510 1.00 1.43 H new ATOM 817 N ASP A 53 15.387 4.066 -0.394 1.00 1.43 N ATOM 818 CA ASP A 53 16.807 3.755 -0.298 1.00 1.48 C ATOM 819 C ASP A 53 17.362 3.236 -1.622 1.00 1.47 C ATOM 820 O ASP A 53 18.574 3.246 -1.839 1.00 1.59 O ATOM 821 CB ASP A 53 17.031 2.730 0.810 1.00 1.40 C ATOM 822 CG ASP A 53 17.216 3.378 2.169 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.371 3.689 2.526 1.00 1.84 O ATOM 824 OD2 ASP A 53 16.204 3.575 2.874 1.00 2.30 O ATOM 0 H ASP A 53 14.772 3.339 -0.028 1.00 1.43 H new ATOM 0 HA ASP A 53 17.342 4.674 -0.059 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.181 2.049 0.848 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.910 2.130 0.574 1.00 1.40 H new ATOM 829 N GLY A 54 16.478 2.782 -2.505 1.00 1.36 N ATOM 830 CA GLY A 54 16.919 2.273 -3.791 1.00 1.37 C ATOM 831 C GLY A 54 17.325 3.381 -4.742 1.00 1.49 C ATOM 832 O GLY A 54 18.341 3.276 -5.428 1.00 1.61 O ATOM 0 H GLY A 54 15.469 2.757 -2.354 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.762 1.599 -3.642 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.118 1.687 -4.241 1.00 1.37 H new