USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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+ -108:sc= 0.115 (180deg=-0.164) USER MOD Set 1.2: A 51 TYR OH : rot 30:sc= 0.223 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.0565 (180deg=-0.407) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= -0.0206 (180deg=-0.207) USER MOD Single : A 25 TYR OH : rot 4:sc= -1.31! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -4! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.530 3.660 0.692 1.00 0.41 N ATOM 55 CA PHE A 5 4.166 3.164 0.855 1.00 0.40 C ATOM 56 C PHE A 5 3.400 3.155 -0.470 1.00 0.40 C ATOM 57 O PHE A 5 3.703 3.925 -1.382 1.00 0.65 O ATOM 58 CB PHE A 5 3.414 4.021 1.867 1.00 0.52 C ATOM 59 CG PHE A 5 3.698 5.491 1.744 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.195 6.222 0.679 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.471 6.142 2.692 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.456 7.574 0.564 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.736 7.493 2.582 1.00 1.82 C ATOM 64 CZ PHE A 5 4.229 8.210 1.517 1.00 1.82 C ATOM 0 HA PHE A 5 4.235 2.137 1.214 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.344 3.856 1.745 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.675 3.693 2.873 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.592 5.729 -0.069 1.00 1.61 H new ATOM 0 HD2 PHE A 5 4.871 5.586 3.527 1.00 1.24 H new ATOM 0 HE1 PHE A 5 3.057 8.133 -0.269 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.339 7.988 3.329 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.436 9.266 1.429 1.00 1.82 H new ATOM 74 N GLU A 6 2.405 2.272 -0.563 1.00 0.26 N ATOM 75 CA GLU A 6 1.573 2.160 -1.761 1.00 0.29 C ATOM 76 C GLU A 6 0.091 2.064 -1.408 1.00 0.27 C ATOM 77 O GLU A 6 -0.287 1.423 -0.431 1.00 0.32 O ATOM 78 CB GLU A 6 1.976 0.937 -2.579 1.00 0.35 C ATOM 79 CG GLU A 6 2.832 1.277 -3.782 1.00 1.04 C ATOM 80 CD GLU A 6 3.983 2.194 -3.427 1.00 1.84 C ATOM 81 OE1 GLU A 6 4.821 1.797 -2.590 1.00 2.41 O ATOM 82 OE2 GLU A 6 4.046 3.310 -3.982 1.00 2.36 O ATOM 0 H GLU A 6 2.155 1.621 0.181 1.00 0.26 H new ATOM 0 HA GLU A 6 1.731 3.063 -2.350 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.521 0.243 -1.938 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.077 0.421 -2.916 1.00 0.35 H new ATOM 0 HG2 GLU A 6 3.224 0.358 -4.218 1.00 1.04 H new ATOM 0 HG3 GLU A 6 2.213 1.752 -4.543 1.00 1.04 H new ATOM 89 N TYR A 7 -0.744 2.698 -2.222 1.00 0.26 N ATOM 90 CA TYR A 7 -2.179 2.689 -2.013 1.00 0.26 C ATOM 91 C TYR A 7 -2.835 1.520 -2.723 1.00 0.24 C ATOM 92 O TYR A 7 -2.705 1.359 -3.937 1.00 0.32 O ATOM 93 CB TYR A 7 -2.771 3.997 -2.514 1.00 0.31 C ATOM 94 CG TYR A 7 -2.404 4.327 -3.947 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.088 3.763 -5.014 1.00 1.25 C ATOM 96 CD2 TYR A 7 -1.365 5.207 -4.228 1.00 1.40 C ATOM 97 CE1 TYR A 7 -2.751 4.065 -6.320 1.00 1.45 C ATOM 98 CE2 TYR A 7 -1.021 5.515 -5.529 1.00 1.70 C ATOM 99 CZ TYR A 7 -1.717 4.942 -6.573 1.00 1.28 C ATOM 100 OH TYR A 7 -1.377 5.247 -7.871 1.00 1.73 O ATOM 0 H TYR A 7 -0.444 3.229 -3.040 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.369 2.580 -0.945 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.857 3.950 -2.429 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.436 4.808 -1.867 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -3.898 3.076 -4.821 1.00 1.25 H new ATOM 0 HD2 TYR A 7 -0.817 5.658 -3.414 1.00 1.40 H new ATOM 0 HE1 TYR A 7 -3.295 3.616 -7.138 1.00 1.45 H new ATOM 0 HE2 TYR A 7 -0.211 6.201 -5.728 1.00 1.70 H new ATOM 0 HH TYR A 7 -0.629 5.880 -7.873 1.00 1.73 H new ATOM 110 N ALA A 8 -3.530 0.694 -1.954 1.00 0.23 N ATOM 111 CA ALA A 8 -4.223 -0.452 -2.514 1.00 0.26 C ATOM 112 C ALA A 8 -5.727 -0.219 -2.521 1.00 0.28 C ATOM 113 O ALA A 8 -6.490 -1.035 -2.004 1.00 0.38 O ATOM 114 CB ALA A 8 -3.887 -1.709 -1.729 1.00 0.35 C ATOM 0 H ALA A 8 -3.627 0.797 -0.944 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.891 -0.584 -3.544 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.414 -2.560 -2.161 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.813 -1.888 -1.772 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.193 -1.582 -0.690 1.00 0.35 H new ATOM 120 N GLU A 9 -6.154 0.899 -3.105 1.00 0.25 N ATOM 121 CA GLU A 9 -7.573 1.216 -3.150 1.00 0.32 C ATOM 122 C GLU A 9 -8.167 1.029 -4.515 1.00 0.33 C ATOM 123 O GLU A 9 -7.482 0.698 -5.484 1.00 0.44 O ATOM 124 CB GLU A 9 -7.850 2.630 -2.651 1.00 0.41 C ATOM 125 CG GLU A 9 -7.622 3.730 -3.674 1.00 0.36 C ATOM 126 CD GLU A 9 -6.241 3.695 -4.291 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.020 2.865 -5.198 1.00 2.80 O ATOM 128 OE2 GLU A 9 -5.384 4.500 -3.872 1.00 2.65 O ATOM 0 H GLU A 9 -5.546 1.589 -3.546 1.00 0.25 H new ATOM 0 HA GLU A 9 -8.057 0.505 -2.480 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.884 2.682 -2.309 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -7.217 2.824 -1.785 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.368 3.642 -4.464 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.775 4.698 -3.197 1.00 0.36 H new ATOM 135 N VAL A 10 -9.465 1.245 -4.569 1.00 0.24 N ATOM 136 CA VAL A 10 -10.197 1.096 -5.788 1.00 0.27 C ATOM 137 C VAL A 10 -10.541 2.448 -6.402 1.00 0.27 C ATOM 138 O VAL A 10 -10.728 2.564 -7.614 1.00 0.35 O ATOM 139 CB VAL A 10 -11.444 0.243 -5.557 1.00 0.31 C ATOM 140 CG1 VAL A 10 -12.211 0.029 -6.854 1.00 0.42 C ATOM 141 CG2 VAL A 10 -11.045 -1.084 -4.923 1.00 0.31 C ATOM 0 H VAL A 10 -10.030 1.527 -3.768 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.563 0.578 -6.507 1.00 0.27 H new ATOM 0 HB VAL A 10 -12.111 0.770 -4.874 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -13.093 -0.581 -6.659 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.519 0.993 -7.258 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.571 -0.479 -7.576 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.935 -1.691 -4.759 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.362 -1.614 -5.587 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.552 -0.898 -3.969 1.00 0.31 H new ATOM 151 N ASP A 11 -10.591 3.471 -5.560 1.00 0.23 N ATOM 152 CA ASP A 11 -10.887 4.827 -6.013 1.00 0.26 C ATOM 153 C ASP A 11 -10.211 5.869 -5.115 1.00 0.24 C ATOM 154 O ASP A 11 -9.707 6.880 -5.604 1.00 0.28 O ATOM 155 CB ASP A 11 -12.410 5.057 -6.079 1.00 0.31 C ATOM 156 CG ASP A 11 -12.799 6.526 -6.144 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.664 7.128 -7.230 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.239 7.070 -5.109 1.00 2.19 O ATOM 0 H ASP A 11 -10.430 3.389 -4.556 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.482 4.944 -7.018 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.809 4.544 -6.954 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.876 4.604 -5.204 1.00 0.31 H new ATOM 163 N GLU A 12 -10.203 5.623 -3.807 1.00 0.21 N ATOM 164 CA GLU A 12 -9.603 6.571 -2.864 1.00 0.23 C ATOM 165 C GLU A 12 -9.091 5.882 -1.600 1.00 0.23 C ATOM 166 O GLU A 12 -9.473 4.760 -1.302 1.00 0.29 O ATOM 167 CB GLU A 12 -10.619 7.650 -2.489 1.00 0.26 C ATOM 168 CG GLU A 12 -10.954 8.596 -3.631 1.00 0.31 C ATOM 169 CD GLU A 12 -11.931 9.681 -3.221 1.00 1.19 C ATOM 170 OE1 GLU A 12 -13.154 9.442 -3.306 1.00 2.18 O ATOM 171 OE2 GLU A 12 -11.472 10.770 -2.815 1.00 1.09 O ATOM 0 H GLU A 12 -10.599 4.787 -3.377 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.746 7.025 -3.362 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.535 7.170 -2.145 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.229 8.229 -1.652 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.037 9.057 -3.997 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.376 8.026 -4.459 1.00 0.31 H new ATOM 178 N ILE A 13 -8.229 6.579 -0.862 1.00 0.22 N ATOM 179 CA ILE A 13 -7.660 6.055 0.384 1.00 0.22 C ATOM 180 C ILE A 13 -7.781 7.110 1.483 1.00 0.27 C ATOM 181 O ILE A 13 -8.478 8.111 1.312 1.00 0.34 O ATOM 182 CB ILE A 13 -6.165 5.676 0.216 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.342 6.928 -0.104 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.012 4.655 -0.889 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.584 7.463 -1.500 1.00 0.34 C ATOM 0 H ILE A 13 -7.906 7.515 -1.106 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.216 5.156 0.651 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.800 5.243 1.148 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.579 7.706 0.622 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.283 6.697 0.011 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.959 4.394 -1.000 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.583 3.761 -0.640 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.383 5.073 -1.825 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.971 8.349 -1.661 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.320 6.701 -2.233 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.636 7.725 -1.612 1.00 0.34 H new ATOM 197 N VAL A 14 -7.107 6.891 2.607 1.00 0.25 N ATOM 198 CA VAL A 14 -7.140 7.846 3.713 1.00 0.30 C ATOM 199 C VAL A 14 -5.838 7.802 4.507 1.00 0.27 C ATOM 200 O VAL A 14 -5.234 8.838 4.784 1.00 0.30 O ATOM 201 CB VAL A 14 -8.340 7.586 4.657 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.274 8.483 5.887 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.651 7.803 3.919 1.00 0.67 C ATOM 0 H VAL A 14 -6.533 6.065 2.778 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.258 8.838 3.277 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.289 6.549 4.989 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.129 8.279 6.532 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.352 8.285 6.433 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.294 9.528 5.577 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.485 7.616 4.596 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.700 8.830 3.558 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.710 7.118 3.073 1.00 0.67 H new ATOM 213 N GLU A 15 -5.415 6.600 4.869 1.00 0.28 N ATOM 214 CA GLU A 15 -4.183 6.419 5.625 1.00 0.27 C ATOM 215 C GLU A 15 -3.039 6.032 4.695 1.00 0.26 C ATOM 216 O GLU A 15 -3.251 5.370 3.684 1.00 0.48 O ATOM 217 CB GLU A 15 -4.372 5.350 6.701 1.00 0.32 C ATOM 218 CG GLU A 15 -3.121 5.081 7.519 1.00 1.30 C ATOM 219 CD GLU A 15 -3.375 4.115 8.659 1.00 1.98 C ATOM 220 OE1 GLU A 15 -3.559 2.911 8.387 1.00 2.96 O ATOM 221 OE2 GLU A 15 -3.396 4.565 9.825 1.00 2.07 O ATOM 0 H GLU A 15 -5.907 5.734 4.651 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.934 7.363 6.109 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -5.174 5.659 7.371 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.692 4.422 6.227 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -2.345 4.677 6.869 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.743 6.021 7.920 1.00 1.30 H new ATOM 228 N LYS A 16 -1.833 6.481 5.013 1.00 0.20 N ATOM 229 CA LYS A 16 -0.673 6.161 4.187 1.00 0.23 C ATOM 230 C LYS A 16 0.630 6.168 4.998 1.00 0.25 C ATOM 231 O LYS A 16 1.287 7.204 5.102 1.00 0.35 O ATOM 232 CB LYS A 16 -0.567 7.160 3.036 1.00 0.32 C ATOM 233 CG LYS A 16 -0.678 8.612 3.475 1.00 0.41 C ATOM 234 CD LYS A 16 -0.531 9.563 2.298 1.00 0.50 C ATOM 235 CE LYS A 16 -0.901 10.987 2.682 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.342 11.109 3.037 1.00 2.13 N ATOM 0 H LYS A 16 -1.631 7.062 5.827 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.815 5.154 3.796 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.386 7.015 2.527 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.351 6.948 2.309 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.642 8.775 3.957 1.00 0.41 H new ATOM 0 HG3 LYS A 16 0.090 8.829 4.217 1.00 0.41 H new ATOM 0 HD2 LYS A 16 0.497 9.538 1.935 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.167 9.229 1.478 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.291 11.306 3.527 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -0.673 11.657 1.853 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -2.635 12.104 2.962 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -2.910 10.531 2.386 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.489 10.778 4.012 1.00 2.13 H new ATOM 250 N ARG A 17 1.005 5.025 5.572 1.00 0.22 N ATOM 251 CA ARG A 17 2.231 4.947 6.372 1.00 0.31 C ATOM 252 C ARG A 17 2.783 3.525 6.394 1.00 0.30 C ATOM 253 O ARG A 17 2.458 2.754 7.297 1.00 0.33 O ATOM 254 CB ARG A 17 1.956 5.413 7.800 1.00 0.41 C ATOM 255 CG ARG A 17 3.183 5.385 8.695 1.00 1.20 C ATOM 256 CD ARG A 17 2.805 5.548 10.158 1.00 1.68 C ATOM 257 NE ARG A 17 2.235 6.862 10.434 1.00 2.30 N ATOM 258 CZ ARG A 17 1.964 7.304 11.657 1.00 3.07 C ATOM 259 NH1 ARG A 17 2.209 6.537 12.711 1.00 3.46 N ATOM 260 NH2 ARG A 17 1.446 8.512 11.827 1.00 3.83 N ATOM 0 H ARG A 17 0.486 4.150 5.501 1.00 0.22 H new ATOM 0 HA ARG A 17 2.975 5.599 5.913 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.560 6.428 7.772 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.183 4.781 8.237 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.714 4.443 8.558 1.00 1.20 H new ATOM 0 HG3 ARG A 17 3.867 6.182 8.403 1.00 1.20 H new ATOM 0 HD2 ARG A 17 2.087 4.776 10.435 1.00 1.68 H new ATOM 0 HD3 ARG A 17 3.688 5.399 10.779 1.00 1.68 H new ATOM 0 HE ARG A 17 2.033 7.475 9.644 1.00 2.30 H new ATOM 0 HH11 ARG A 17 2.606 5.606 12.583 1.00 3.46 H new ATOM 0 HH12 ARG A 17 2.000 6.878 13.649 1.00 3.46 H new ATOM 0 HH21 ARG A 17 1.255 9.103 11.018 1.00 3.83 H new ATOM 0 HH22 ARG A 17 1.238 8.850 12.767 1.00 3.83 H new ATOM 274 N GLY A 18 3.612 3.162 5.417 1.00 0.29 N ATOM 275 CA GLY A 18 4.127 1.808 5.401 1.00 0.28 C ATOM 276 C GLY A 18 5.477 1.643 4.738 1.00 0.32 C ATOM 277 O GLY A 18 6.390 2.446 4.932 1.00 0.41 O ATOM 0 H GLY A 18 3.928 3.764 4.657 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.198 1.451 6.428 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.408 1.168 4.890 1.00 0.28 H new ATOM 281 N LYS A 19 5.583 0.573 3.953 1.00 0.30 N ATOM 282 CA LYS A 19 6.801 0.220 3.250 1.00 0.36 C ATOM 283 C LYS A 19 6.583 0.300 1.732 1.00 0.45 C ATOM 284 O LYS A 19 6.219 1.341 1.220 1.00 0.76 O ATOM 285 CB LYS A 19 7.179 -1.181 3.692 1.00 0.29 C ATOM 286 CG LYS A 19 7.602 -1.257 5.143 1.00 0.37 C ATOM 287 CD LYS A 19 7.965 -2.675 5.512 1.00 0.33 C ATOM 288 CE LYS A 19 8.438 -2.771 6.954 1.00 0.51 C ATOM 289 NZ LYS A 19 9.694 -2.003 7.182 1.00 1.13 N ATOM 0 H LYS A 19 4.814 -0.076 3.789 1.00 0.30 H new ATOM 0 HA LYS A 19 7.609 0.913 3.484 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.330 -1.846 3.533 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.992 -1.546 3.064 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.455 -0.600 5.315 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.794 -0.904 5.783 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.100 -3.323 5.368 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.749 -3.036 4.846 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.658 -2.396 7.617 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.601 -3.817 7.213 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.100 -2.267 8.102 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.376 -2.221 6.427 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.484 -0.984 7.176 1.00 1.13 H new ATOM 303 N GLY A 20 6.809 -0.786 1.005 1.00 0.47 N ATOM 304 CA GLY A 20 6.574 -0.772 -0.413 1.00 0.51 C ATOM 305 C GLY A 20 5.163 -1.198 -0.652 1.00 0.42 C ATOM 306 O GLY A 20 4.442 -0.646 -1.481 1.00 0.48 O ATOM 0 H GLY A 20 7.150 -1.672 1.377 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.744 0.226 -0.817 1.00 0.51 H new ATOM 0 HA3 GLY A 20 7.266 -1.444 -0.920 1.00 0.51 H new ATOM 310 N LYS A 21 4.796 -2.213 0.104 1.00 0.33 N ATOM 311 CA LYS A 21 3.460 -2.762 0.087 1.00 0.33 C ATOM 312 C LYS A 21 3.008 -3.136 1.510 1.00 0.27 C ATOM 313 O LYS A 21 1.943 -3.723 1.687 1.00 0.32 O ATOM 314 CB LYS A 21 3.405 -3.976 -0.838 1.00 0.46 C ATOM 315 CG LYS A 21 3.683 -3.636 -2.296 1.00 0.88 C ATOM 316 CD LYS A 21 5.153 -3.803 -2.641 1.00 1.58 C ATOM 317 CE LYS A 21 5.390 -3.654 -4.136 1.00 2.52 C ATOM 318 NZ LYS A 21 4.862 -2.363 -4.656 1.00 3.41 N ATOM 0 H LYS A 21 5.426 -2.683 0.754 1.00 0.33 H new ATOM 0 HA LYS A 21 2.775 -2.005 -0.294 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.131 -4.715 -0.500 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.421 -4.438 -0.761 1.00 0.46 H new ATOM 0 HG2 LYS A 21 3.083 -4.278 -2.940 1.00 0.88 H new ATOM 0 HG3 LYS A 21 3.377 -2.609 -2.495 1.00 0.88 H new ATOM 0 HD2 LYS A 21 5.742 -3.061 -2.102 1.00 1.58 H new ATOM 0 HD3 LYS A 21 5.497 -4.784 -2.312 1.00 1.58 H new ATOM 0 HE2 LYS A 21 6.458 -3.719 -4.342 1.00 2.52 H new ATOM 0 HE3 LYS A 21 4.913 -4.480 -4.663 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.011 -2.541 -5.226 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 4.621 -1.740 -3.859 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 5.585 -1.905 -5.247 1.00 3.41 H new ATOM 332 N ASP A 22 3.813 -2.772 2.525 1.00 0.21 N ATOM 333 CA ASP A 22 3.487 -3.065 3.913 1.00 0.23 C ATOM 334 C ASP A 22 2.658 -1.955 4.524 1.00 0.21 C ATOM 335 O ASP A 22 2.447 -1.918 5.734 1.00 0.26 O ATOM 336 CB ASP A 22 4.748 -3.228 4.758 1.00 0.26 C ATOM 337 CG ASP A 22 4.477 -3.950 6.065 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.291 -4.187 6.373 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.447 -4.266 6.785 1.00 1.22 O ATOM 0 H ASP A 22 4.694 -2.274 2.398 1.00 0.21 H new ATOM 0 HA ASP A 22 2.921 -3.997 3.909 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.495 -3.781 4.188 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.171 -2.246 4.969 1.00 0.26 H new ATOM 344 N VAL A 23 2.204 -1.050 3.690 1.00 0.17 N ATOM 345 CA VAL A 23 1.411 0.056 4.145 1.00 0.18 C ATOM 346 C VAL A 23 -0.061 -0.296 4.177 1.00 0.16 C ATOM 347 O VAL A 23 -0.546 -1.084 3.365 1.00 0.18 O ATOM 348 CB VAL A 23 1.636 1.279 3.255 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.868 1.170 1.945 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.244 2.535 3.991 1.00 0.23 C ATOM 0 H VAL A 23 2.375 -1.063 2.684 1.00 0.17 H new ATOM 0 HA VAL A 23 1.727 0.292 5.161 1.00 0.18 H new ATOM 0 HB VAL A 23 2.697 1.324 3.011 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.053 2.057 1.340 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.199 0.285 1.402 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.199 1.090 2.154 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.408 3.400 3.348 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.191 2.482 4.266 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.849 2.633 4.892 1.00 0.23 H new ATOM 360 N GLU A 24 -0.769 0.325 5.086 1.00 0.18 N ATOM 361 CA GLU A 24 -2.186 0.070 5.226 1.00 0.22 C ATOM 362 C GLU A 24 -2.989 1.300 4.823 1.00 0.24 C ATOM 363 O GLU A 24 -3.240 2.186 5.639 1.00 0.48 O ATOM 364 CB GLU A 24 -2.532 -0.324 6.659 1.00 0.34 C ATOM 365 CG GLU A 24 -1.801 0.496 7.710 1.00 0.45 C ATOM 366 CD GLU A 24 -2.133 0.060 9.124 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.486 -0.886 9.621 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.039 0.664 9.736 1.00 1.22 O ATOM 0 H GLU A 24 -0.391 1.010 5.741 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.444 -0.759 4.566 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.606 -0.215 6.808 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.296 -1.378 6.804 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.726 0.410 7.550 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.058 1.548 7.588 1.00 0.45 H new ATOM 375 N TYR A 25 -3.390 1.346 3.562 1.00 0.18 N ATOM 376 CA TYR A 25 -4.164 2.453 3.045 1.00 0.22 C ATOM 377 C TYR A 25 -5.645 2.178 3.268 1.00 0.30 C ATOM 378 O TYR A 25 -6.005 1.292 4.034 1.00 0.65 O ATOM 379 CB TYR A 25 -3.867 2.632 1.555 1.00 0.23 C ATOM 380 CG TYR A 25 -2.696 3.549 1.295 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.459 3.298 1.864 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.831 4.671 0.493 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.389 4.138 1.636 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.762 5.518 0.261 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.543 5.244 0.833 1.00 0.25 C ATOM 386 OH TYR A 25 0.526 6.080 0.601 1.00 0.30 O ATOM 0 H TYR A 25 -3.187 0.619 2.875 1.00 0.18 H new ATOM 0 HA TYR A 25 -3.894 3.372 3.566 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.665 1.658 1.110 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.752 3.031 1.059 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.330 2.432 2.496 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.788 4.888 0.041 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.569 3.927 2.088 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.885 6.389 -0.366 1.00 0.25 H new ATOM 0 HH TYR A 25 1.327 5.715 1.032 1.00 0.30 H new ATOM 396 N LEU A 26 -6.496 2.963 2.637 1.00 0.19 N ATOM 397 CA LEU A 26 -7.930 2.767 2.729 1.00 0.19 C ATOM 398 C LEU A 26 -8.481 2.675 1.326 1.00 0.17 C ATOM 399 O LEU A 26 -7.817 3.082 0.374 1.00 0.17 O ATOM 400 CB LEU A 26 -8.603 3.909 3.498 1.00 0.20 C ATOM 401 CG LEU A 26 -10.126 3.777 3.635 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.489 2.686 4.622 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.751 5.098 4.051 1.00 0.96 C ATOM 0 H LEU A 26 -6.216 3.749 2.050 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.137 1.849 3.279 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.165 3.966 4.495 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.377 4.850 2.997 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.525 3.502 2.659 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.574 2.613 4.701 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.085 1.734 4.277 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.070 2.925 5.599 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.831 4.977 4.141 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.339 5.409 5.011 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.532 5.857 3.300 1.00 0.96 H new ATOM 415 N VAL A 27 -9.667 2.119 1.168 1.00 0.18 N ATOM 416 CA VAL A 27 -10.215 2.012 -0.160 1.00 0.18 C ATOM 417 C VAL A 27 -11.701 2.317 -0.229 1.00 0.18 C ATOM 418 O VAL A 27 -12.537 1.576 0.289 1.00 0.22 O ATOM 419 CB VAL A 27 -9.895 0.647 -0.823 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.628 0.035 -0.236 1.00 0.40 C ATOM 421 CG2 VAL A 27 -11.044 -0.356 -0.748 1.00 0.36 C ATOM 0 H VAL A 27 -10.249 1.747 1.918 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.712 2.789 -0.736 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.738 0.865 -1.879 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.428 -0.921 -0.719 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.788 0.709 -0.403 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.761 -0.121 0.835 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.747 -1.286 -1.232 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.288 -0.552 0.296 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.918 0.053 -1.254 1.00 0.36 H new ATOM 431 N ARG A 28 -12.013 3.437 -0.853 1.00 0.16 N ATOM 432 CA ARG A 28 -13.387 3.799 -1.077 1.00 0.18 C ATOM 433 C ARG A 28 -13.789 3.099 -2.336 1.00 0.16 C ATOM 434 O ARG A 28 -13.902 3.711 -3.399 1.00 0.20 O ATOM 435 CB ARG A 28 -13.563 5.302 -1.227 1.00 0.21 C ATOM 436 CG ARG A 28 -12.682 6.117 -0.292 1.00 1.14 C ATOM 437 CD ARG A 28 -13.074 7.586 -0.292 1.00 1.22 C ATOM 438 NE ARG A 28 -12.139 8.400 0.477 1.00 1.99 N ATOM 439 CZ ARG A 28 -12.372 9.663 0.821 1.00 2.29 C ATOM 440 NH1 ARG A 28 -13.508 10.248 0.470 1.00 2.04 N ATOM 441 NH2 ARG A 28 -11.468 10.339 1.517 1.00 3.27 N ATOM 0 H ARG A 28 -11.331 4.106 -1.210 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.005 3.508 -0.227 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.343 5.584 -2.257 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.607 5.557 -1.043 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -12.759 5.719 0.720 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -11.640 6.018 -0.595 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.114 7.951 -1.318 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.076 7.694 0.124 1.00 1.22 H new ATOM 0 HE ARG A 28 -11.257 7.977 0.767 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.205 9.729 -0.065 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -13.686 11.217 0.734 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -10.593 9.890 1.789 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -11.647 11.308 1.781 1.00 3.27 H new ATOM 455 N TRP A 29 -13.976 1.790 -2.188 1.00 0.19 N ATOM 456 CA TRP A 29 -14.329 0.893 -3.278 1.00 0.25 C ATOM 457 C TRP A 29 -15.071 1.615 -4.384 1.00 0.25 C ATOM 458 O TRP A 29 -16.286 1.776 -4.332 1.00 0.30 O ATOM 459 CB TRP A 29 -15.197 -0.227 -2.724 1.00 0.34 C ATOM 460 CG TRP A 29 -15.082 -1.510 -3.490 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.246 -1.762 -4.537 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.828 -2.713 -3.271 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.427 -3.048 -4.986 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.393 -3.652 -4.224 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.821 -3.086 -2.362 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.916 -4.942 -4.294 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.341 -4.367 -2.431 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.888 -5.280 -3.391 1.00 1.31 C ATOM 0 H TRP A 29 -13.884 1.317 -1.289 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.411 0.492 -3.708 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.922 -0.408 -1.685 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.238 0.096 -2.727 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.544 -1.054 -4.953 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.924 -3.482 -5.760 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -17.177 -2.388 -1.619 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -15.568 -5.648 -5.033 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -18.109 -4.667 -1.733 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -17.314 -6.272 -3.420 1.00 1.31 H new ATOM 479 N LYS A 30 -14.285 2.111 -5.341 1.00 0.25 N ATOM 480 CA LYS A 30 -14.807 2.828 -6.519 1.00 0.30 C ATOM 481 C LYS A 30 -16.229 2.387 -6.887 1.00 0.36 C ATOM 482 O LYS A 30 -17.052 3.198 -7.309 1.00 0.42 O ATOM 483 CB LYS A 30 -13.895 2.584 -7.718 1.00 0.35 C ATOM 484 CG LYS A 30 -14.165 3.517 -8.887 1.00 0.69 C ATOM 485 CD LYS A 30 -13.154 3.317 -10.003 1.00 1.11 C ATOM 486 CE LYS A 30 -13.367 4.312 -11.132 1.00 1.70 C ATOM 487 NZ LYS A 30 -12.358 4.149 -12.215 1.00 2.46 N ATOM 0 H LYS A 30 -13.268 2.030 -5.327 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.835 3.887 -6.262 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.857 2.699 -7.404 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -14.015 1.553 -8.051 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.170 3.341 -9.270 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.131 4.551 -8.544 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.145 3.427 -9.605 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.235 2.302 -10.391 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -14.367 4.183 -11.546 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -13.314 5.326 -10.736 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -12.538 4.846 -12.965 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -11.405 4.297 -11.827 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -12.425 3.189 -12.611 1.00 2.46 H new ATOM 501 N ASP A 31 -16.498 1.094 -6.734 1.00 0.39 N ATOM 502 CA ASP A 31 -17.817 0.540 -7.020 1.00 0.48 C ATOM 503 C ASP A 31 -18.394 -0.099 -5.759 1.00 0.45 C ATOM 504 O ASP A 31 -18.742 -1.281 -5.748 1.00 0.52 O ATOM 505 CB ASP A 31 -17.731 -0.495 -8.144 1.00 0.59 C ATOM 506 CG ASP A 31 -16.848 -1.672 -7.781 1.00 1.31 C ATOM 507 OD1 ASP A 31 -15.629 -1.604 -8.048 1.00 1.92 O ATOM 508 OD2 ASP A 31 -17.373 -2.660 -7.227 1.00 2.02 O ATOM 0 H ASP A 31 -15.816 0.407 -6.412 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.474 1.347 -7.344 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -18.732 -0.855 -8.380 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -17.344 -0.018 -9.044 1.00 0.59 H new ATOM 513 N GLY A 32 -18.492 0.700 -4.699 1.00 0.39 N ATOM 514 CA GLY A 32 -19.001 0.211 -3.431 1.00 0.40 C ATOM 515 C GLY A 32 -19.731 1.281 -2.644 1.00 0.42 C ATOM 516 O GLY A 32 -19.876 2.414 -3.104 1.00 0.59 O ATOM 0 H GLY A 32 -18.225 1.685 -4.698 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.676 -0.625 -3.613 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.173 -0.172 -2.835 1.00 0.40 H new ATOM 520 N GLY A 33 -20.191 0.918 -1.451 1.00 0.43 N ATOM 521 CA GLY A 33 -20.897 1.863 -0.607 1.00 0.48 C ATOM 522 C GLY A 33 -20.147 2.171 0.677 1.00 0.46 C ATOM 523 O GLY A 33 -20.479 3.125 1.382 1.00 0.86 O ATOM 0 H GLY A 33 -20.087 -0.016 -1.054 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -21.059 2.788 -1.160 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.880 1.462 -0.362 1.00 0.48 H new ATOM 527 N ASP A 34 -19.133 1.364 0.984 1.00 0.45 N ATOM 528 CA ASP A 34 -18.339 1.558 2.191 1.00 0.40 C ATOM 529 C ASP A 34 -16.853 1.633 1.858 1.00 0.38 C ATOM 530 O ASP A 34 -16.425 1.222 0.779 1.00 0.62 O ATOM 531 CB ASP A 34 -18.596 0.422 3.183 1.00 0.55 C ATOM 532 CG ASP A 34 -17.743 0.541 4.431 1.00 1.31 C ATOM 533 OD1 ASP A 34 -18.145 1.276 5.356 1.00 1.40 O ATOM 534 OD2 ASP A 34 -16.674 -0.103 4.483 1.00 2.13 O ATOM 0 H ASP A 34 -18.844 0.570 0.412 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.638 2.502 2.646 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -19.649 0.420 3.465 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.394 -0.533 2.698 1.00 0.55 H new ATOM 539 N CYS A 35 -16.069 2.158 2.793 1.00 0.40 N ATOM 540 CA CYS A 35 -14.630 2.287 2.602 1.00 0.44 C ATOM 541 C CYS A 35 -13.874 1.430 3.609 1.00 0.39 C ATOM 542 O CYS A 35 -13.989 1.632 4.818 1.00 0.61 O ATOM 543 CB CYS A 35 -14.207 3.750 2.744 1.00 0.72 C ATOM 544 SG CYS A 35 -15.073 4.880 1.627 1.00 1.60 S ATOM 0 H CYS A 35 -16.407 2.502 3.692 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.387 1.940 1.598 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -14.379 4.069 3.772 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.135 3.827 2.562 1.00 0.72 H new ATOM 0 HG CYS A 35 -14.649 6.093 1.823 1.00 1.60 H new ATOM 550 N GLU A 36 -13.101 0.472 3.109 1.00 0.32 N ATOM 551 CA GLU A 36 -12.337 -0.414 3.977 1.00 0.43 C ATOM 552 C GLU A 36 -10.845 -0.117 3.911 1.00 0.34 C ATOM 553 O GLU A 36 -10.368 0.544 2.993 1.00 0.36 O ATOM 554 CB GLU A 36 -12.578 -1.869 3.603 1.00 0.63 C ATOM 555 CG GLU A 36 -13.895 -2.422 4.123 1.00 1.20 C ATOM 556 CD GLU A 36 -14.167 -3.832 3.638 1.00 1.70 C ATOM 557 OE1 GLU A 36 -13.493 -4.766 4.120 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.052 -4.001 2.772 1.00 2.27 O ATOM 0 H GLU A 36 -12.988 0.290 2.112 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.679 -0.238 4.997 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.557 -1.964 2.517 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.760 -2.476 3.992 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -13.884 -2.412 5.213 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.709 -1.770 3.807 1.00 1.20 H new ATOM 565 N TRP A 37 -10.119 -0.632 4.895 1.00 0.40 N ATOM 566 CA TRP A 37 -8.677 -0.436 4.991 1.00 0.33 C ATOM 567 C TRP A 37 -7.905 -1.497 4.222 1.00 0.35 C ATOM 568 O TRP A 37 -8.337 -2.643 4.102 1.00 0.46 O ATOM 569 CB TRP A 37 -8.241 -0.472 6.458 1.00 0.38 C ATOM 570 CG TRP A 37 -8.605 0.763 7.219 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.594 2.038 6.745 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.022 0.845 8.588 1.00 0.46 C ATOM 573 NE1 TRP A 37 -8.985 2.913 7.729 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.253 2.204 8.870 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.228 -0.098 9.600 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.676 2.643 10.122 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.647 0.338 10.842 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.868 1.699 11.094 1.00 0.70 C ATOM 0 H TRP A 37 -10.512 -1.197 5.648 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.454 0.536 4.551 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.696 -1.335 6.943 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.161 -0.613 6.505 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.318 2.321 5.740 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.063 3.925 7.627 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -9.062 -1.149 9.414 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -9.846 3.691 10.319 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.807 -0.381 11.632 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -10.196 2.009 12.075 1.00 0.70 H new ATOM 589 N VAL A 38 -6.752 -1.088 3.704 1.00 0.28 N ATOM 590 CA VAL A 38 -5.874 -1.978 2.963 1.00 0.37 C ATOM 591 C VAL A 38 -4.930 -2.690 3.926 1.00 0.36 C ATOM 592 O VAL A 38 -4.744 -2.255 5.062 1.00 0.31 O ATOM 593 CB VAL A 38 -5.065 -1.191 1.904 1.00 0.41 C ATOM 594 CG1 VAL A 38 -3.909 -2.011 1.340 1.00 0.65 C ATOM 595 CG2 VAL A 38 -5.979 -0.718 0.786 1.00 0.46 C ATOM 0 H VAL A 38 -6.403 -0.133 3.787 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.483 -2.719 2.445 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.632 -0.323 2.402 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.369 -1.419 0.601 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.231 -2.288 2.148 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.299 -2.913 0.868 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.396 -0.166 0.049 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.446 -1.580 0.309 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.752 -0.069 1.198 1.00 0.46 H new ATOM 605 N LYS A 39 -4.338 -3.783 3.466 1.00 0.46 N ATOM 606 CA LYS A 39 -3.438 -4.561 4.301 1.00 0.48 C ATOM 607 C LYS A 39 -2.041 -3.962 4.364 1.00 0.38 C ATOM 608 O LYS A 39 -1.272 -4.033 3.407 1.00 0.45 O ATOM 609 CB LYS A 39 -3.369 -6.007 3.806 1.00 0.63 C ATOM 610 CG LYS A 39 -2.427 -6.886 4.614 1.00 0.67 C ATOM 611 CD LYS A 39 -2.377 -8.301 4.060 1.00 1.09 C ATOM 612 CE LYS A 39 -1.438 -9.184 4.866 1.00 1.61 C ATOM 613 NZ LYS A 39 -1.362 -10.564 4.314 1.00 2.32 N ATOM 0 H LYS A 39 -4.465 -4.149 2.522 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.844 -4.542 5.312 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.369 -6.439 3.834 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.050 -6.010 2.764 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.426 -6.454 4.605 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.753 -6.912 5.654 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.378 -8.731 4.068 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.050 -8.274 3.021 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -0.442 -8.741 4.875 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -1.778 -9.225 5.901 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -0.712 -11.134 4.892 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -2.308 -10.996 4.329 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -1.013 -10.528 3.335 1.00 2.32 H new ATOM 627 N GLY A 40 -1.727 -3.373 5.513 1.00 0.32 N ATOM 628 CA GLY A 40 -0.419 -2.785 5.716 1.00 0.27 C ATOM 629 C GLY A 40 0.504 -3.692 6.492 1.00 0.28 C ATOM 630 O GLY A 40 1.259 -3.245 7.355 1.00 0.35 O ATOM 0 H GLY A 40 -2.359 -3.293 6.309 1.00 0.32 H new ATOM 0 HA2 GLY A 40 0.028 -2.557 4.748 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.527 -1.840 6.248 1.00 0.27 H new ATOM 634 N VAL A 41 0.423 -4.976 6.194 1.00 0.29 N ATOM 635 CA VAL A 41 1.281 -5.965 6.824 1.00 0.39 C ATOM 636 C VAL A 41 2.228 -6.560 5.791 1.00 0.38 C ATOM 637 O VAL A 41 3.047 -7.421 6.116 1.00 0.45 O ATOM 638 CB VAL A 41 0.487 -7.123 7.452 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.274 -7.748 8.595 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.886 -6.665 7.925 1.00 0.51 C ATOM 0 H VAL A 41 -0.233 -5.361 5.515 1.00 0.29 H new ATOM 0 HA VAL A 41 1.825 -5.446 7.613 1.00 0.39 H new ATOM 0 HB VAL A 41 0.332 -7.880 6.683 1.00 0.50 H new ATOM 0 HG11 VAL A 41 0.698 -8.566 9.029 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.222 -8.132 8.217 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.466 -6.995 9.359 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.420 -7.508 8.363 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.770 -5.881 8.673 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.452 -6.278 7.078 1.00 0.51 H new ATOM 650 N HIS A 42 2.121 -6.100 4.541 1.00 0.35 N ATOM 651 CA HIS A 42 2.969 -6.623 3.485 1.00 0.40 C ATOM 652 C HIS A 42 4.354 -6.048 3.575 1.00 0.36 C ATOM 653 O HIS A 42 4.741 -5.170 2.806 1.00 0.31 O ATOM 654 CB HIS A 42 2.337 -6.400 2.113 1.00 0.43 C ATOM 655 CG HIS A 42 1.875 -7.674 1.475 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.559 -8.086 1.485 1.00 1.35 N ATOM 657 CD2 HIS A 42 2.562 -8.637 0.812 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.457 -9.244 0.858 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.657 -9.600 0.441 1.00 1.17 N ATOM 0 H HIS A 42 1.464 -5.378 4.246 1.00 0.35 H new ATOM 0 HA HIS A 42 3.061 -7.701 3.620 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.490 -5.721 2.214 1.00 0.43 H new ATOM 0 HB3 HIS A 42 3.060 -5.913 1.459 1.00 0.43 H new ATOM 0 HD2 HIS A 42 3.623 -8.645 0.613 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -0.454 -9.805 0.711 1.00 1.32 H new ATOM 0 HE2 HIS A 42 1.877 -10.453 -0.074 1.00 1.17 H new ATOM 668 N VAL A 43 5.095 -6.609 4.521 1.00 0.43 N ATOM 669 CA VAL A 43 6.465 -6.208 4.801 1.00 0.44 C ATOM 670 C VAL A 43 7.367 -6.322 3.587 1.00 0.44 C ATOM 671 O VAL A 43 8.153 -7.258 3.452 1.00 0.54 O ATOM 672 CB VAL A 43 7.056 -7.034 5.966 1.00 0.55 C ATOM 673 CG1 VAL A 43 6.947 -8.526 5.682 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.502 -6.641 6.239 1.00 1.34 C ATOM 0 H VAL A 43 4.758 -7.362 5.121 1.00 0.43 H new ATOM 0 HA VAL A 43 6.423 -5.156 5.085 1.00 0.44 H new ATOM 0 HB VAL A 43 6.474 -6.814 6.861 1.00 0.55 H new ATOM 0 HG11 VAL A 43 7.369 -9.087 6.516 1.00 1.49 H new ATOM 0 HG12 VAL A 43 5.899 -8.797 5.556 1.00 1.49 H new ATOM 0 HG13 VAL A 43 7.495 -8.764 4.770 1.00 1.49 H new ATOM 0 HG21 VAL A 43 8.892 -7.238 7.063 1.00 1.34 H new ATOM 0 HG22 VAL A 43 9.102 -6.819 5.347 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.548 -5.584 6.503 1.00 1.34 H new ATOM 684 N ALA A 44 7.234 -5.350 2.703 1.00 0.36 N ATOM 685 CA ALA A 44 8.059 -5.278 1.518 1.00 0.42 C ATOM 686 C ALA A 44 9.274 -4.421 1.807 1.00 0.41 C ATOM 687 O ALA A 44 9.613 -3.514 1.048 1.00 0.45 O ATOM 688 CB ALA A 44 7.269 -4.732 0.342 1.00 0.48 C ATOM 0 H ALA A 44 6.554 -4.594 2.788 1.00 0.36 H new ATOM 0 HA ALA A 44 8.390 -6.281 1.248 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.911 -4.687 -0.538 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.420 -5.385 0.139 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.908 -3.731 0.579 1.00 0.48 H new ATOM 694 N GLU A 45 9.929 -4.727 2.921 1.00 0.43 N ATOM 695 CA GLU A 45 11.112 -3.991 3.350 1.00 0.49 C ATOM 696 C GLU A 45 12.084 -3.841 2.193 1.00 0.53 C ATOM 697 O GLU A 45 12.862 -2.890 2.136 1.00 0.62 O ATOM 698 CB GLU A 45 11.792 -4.707 4.518 1.00 0.58 C ATOM 699 CG GLU A 45 13.054 -4.014 5.004 1.00 1.27 C ATOM 700 CD GLU A 45 13.700 -4.730 6.175 1.00 1.96 C ATOM 701 OE1 GLU A 45 14.502 -5.656 5.936 1.00 2.44 O ATOM 702 OE2 GLU A 45 13.402 -4.364 7.332 1.00 2.42 O ATOM 0 H GLU A 45 9.658 -5.485 3.547 1.00 0.43 H new ATOM 0 HA GLU A 45 10.802 -3.000 3.682 1.00 0.49 H new ATOM 0 HB2 GLU A 45 11.088 -4.784 5.346 1.00 0.58 H new ATOM 0 HB3 GLU A 45 12.040 -5.724 4.215 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.768 -3.951 4.183 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.813 -2.992 5.296 1.00 1.27 H new ATOM 709 N ASP A 46 12.025 -4.792 1.272 1.00 0.54 N ATOM 710 CA ASP A 46 12.883 -4.765 0.097 1.00 0.62 C ATOM 711 C ASP A 46 12.380 -3.721 -0.880 1.00 0.65 C ATOM 712 O ASP A 46 13.160 -2.962 -1.443 1.00 0.75 O ATOM 713 CB ASP A 46 12.922 -6.138 -0.570 1.00 0.68 C ATOM 714 CG ASP A 46 13.920 -6.201 -1.710 1.00 1.64 C ATOM 715 OD1 ASP A 46 13.550 -5.828 -2.843 1.00 2.48 O ATOM 716 OD2 ASP A 46 15.071 -6.622 -1.469 1.00 1.96 O ATOM 0 H ASP A 46 11.393 -5.591 1.316 1.00 0.54 H new ATOM 0 HA ASP A 46 13.896 -4.506 0.407 1.00 0.62 H new ATOM 0 HB2 ASP A 46 13.177 -6.893 0.174 1.00 0.68 H new ATOM 0 HB3 ASP A 46 11.929 -6.384 -0.946 1.00 0.68 H new ATOM 721 N VAL A 47 11.069 -3.677 -1.072 1.00 0.62 N ATOM 722 CA VAL A 47 10.478 -2.702 -1.969 1.00 0.72 C ATOM 723 C VAL A 47 10.731 -1.300 -1.428 1.00 0.75 C ATOM 724 O VAL A 47 11.155 -0.427 -2.150 1.00 0.88 O ATOM 725 CB VAL A 47 8.963 -2.933 -2.135 1.00 0.73 C ATOM 726 CG1 VAL A 47 8.348 -1.856 -3.014 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.699 -4.314 -2.718 1.00 0.76 C ATOM 0 H VAL A 47 10.401 -4.302 -0.621 1.00 0.62 H new ATOM 0 HA VAL A 47 10.942 -2.813 -2.949 1.00 0.72 H new ATOM 0 HB VAL A 47 8.497 -2.877 -1.151 1.00 0.73 H new ATOM 0 HG11 VAL A 47 7.278 -2.038 -3.118 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.507 -0.879 -2.557 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.817 -1.877 -3.998 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.625 -4.463 -2.829 1.00 0.76 H new ATOM 0 HG22 VAL A 47 9.180 -4.395 -3.693 1.00 0.76 H new ATOM 0 HG23 VAL A 47 9.103 -5.074 -2.050 1.00 0.76 H new ATOM 737 N ALA A 48 10.477 -1.146 -0.135 1.00 0.68 N ATOM 738 CA ALA A 48 10.653 0.096 0.627 1.00 0.77 C ATOM 739 C ALA A 48 12.121 0.481 0.726 1.00 0.86 C ATOM 740 O ALA A 48 12.507 1.591 0.360 1.00 0.99 O ATOM 741 CB ALA A 48 10.079 -0.081 2.025 1.00 0.70 C ATOM 0 H ALA A 48 10.128 -1.912 0.441 1.00 0.68 H new ATOM 0 HA ALA A 48 10.126 0.894 0.104 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.209 0.841 2.591 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.017 -0.317 1.955 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.599 -0.894 2.531 1.00 0.70 H new ATOM 747 N LYS A 49 12.941 -0.442 1.225 1.00 0.81 N ATOM 748 CA LYS A 49 14.370 -0.190 1.362 1.00 0.92 C ATOM 749 C LYS A 49 14.967 0.098 -0.006 1.00 0.98 C ATOM 750 O LYS A 49 15.910 0.876 -0.143 1.00 1.11 O ATOM 751 CB LYS A 49 15.069 -1.392 2.000 1.00 0.90 C ATOM 752 CG LYS A 49 16.539 -1.151 2.301 1.00 1.34 C ATOM 753 CD LYS A 49 17.222 -2.416 2.795 1.00 2.07 C ATOM 754 CE LYS A 49 16.533 -2.978 4.028 1.00 2.67 C ATOM 755 NZ LYS A 49 16.550 -2.014 5.163 1.00 3.35 N ATOM 0 H LYS A 49 12.641 -1.365 1.539 1.00 0.81 H new ATOM 0 HA LYS A 49 14.517 0.674 2.010 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.555 -1.652 2.925 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.979 -2.250 1.334 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.041 -0.792 1.403 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.634 -0.368 3.053 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.220 -3.165 2.003 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.265 -2.200 3.027 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.502 -3.232 3.783 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.026 -3.902 4.330 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 16.178 -2.477 6.017 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 17.526 -1.700 5.337 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 15.958 -1.192 4.929 1.00 3.35 H new ATOM 769 N ASP A 50 14.408 -0.552 -1.015 1.00 0.91 N ATOM 770 CA ASP A 50 14.853 -0.371 -2.387 1.00 1.00 C ATOM 771 C ASP A 50 14.045 0.735 -3.069 1.00 1.12 C ATOM 772 O ASP A 50 14.395 1.185 -4.160 1.00 1.28 O ATOM 773 CB ASP A 50 14.713 -1.681 -3.164 1.00 0.94 C ATOM 774 CG ASP A 50 15.587 -1.717 -4.403 1.00 1.38 C ATOM 775 OD1 ASP A 50 15.118 -1.275 -5.472 1.00 1.45 O ATOM 776 OD2 ASP A 50 16.739 -2.187 -4.303 1.00 2.00 O ATOM 0 H ASP A 50 13.640 -1.214 -0.907 1.00 0.91 H new ATOM 0 HA ASP A 50 15.903 -0.078 -2.376 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.976 -2.515 -2.514 1.00 0.94 H new ATOM 0 HB3 ASP A 50 13.671 -1.818 -3.454 1.00 0.94 H new ATOM 781 N TYR A 51 12.958 1.168 -2.424 1.00 1.07 N ATOM 782 CA TYR A 51 12.112 2.206 -2.976 1.00 1.22 C ATOM 783 C TYR A 51 12.673 3.574 -2.641 1.00 1.37 C ATOM 784 O TYR A 51 13.062 4.341 -3.521 1.00 1.51 O ATOM 785 CB TYR A 51 10.684 2.119 -2.452 1.00 1.20 C ATOM 786 CG TYR A 51 9.709 1.412 -3.383 1.00 1.26 C ATOM 787 CD1 TYR A 51 10.158 0.623 -4.442 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.334 1.543 -3.209 1.00 1.11 C ATOM 789 CE1 TYR A 51 9.270 -0.006 -5.292 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.442 0.910 -4.055 1.00 1.18 C ATOM 791 CZ TYR A 51 7.915 0.141 -5.095 1.00 1.57 C ATOM 792 OH TYR A 51 7.028 -0.485 -5.942 1.00 1.77 O ATOM 0 H TYR A 51 12.651 0.810 -1.520 1.00 1.07 H new ATOM 0 HA TYR A 51 12.093 2.059 -4.056 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.694 1.599 -1.494 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.318 3.128 -2.263 1.00 1.20 H new ATOM 0 HD1 TYR A 51 11.219 0.502 -4.600 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.957 2.150 -2.399 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.637 -0.611 -6.108 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.379 1.018 -3.901 1.00 1.18 H new ATOM 0 HH TYR A 51 7.429 -1.311 -6.283 1.00 1.77 H new ATOM 802 N GLU A 52 12.717 3.862 -1.344 1.00 1.35 N ATOM 803 CA GLU A 52 13.218 5.137 -0.862 1.00 1.51 C ATOM 804 C GLU A 52 14.728 5.085 -0.661 1.00 1.55 C ATOM 805 O GLU A 52 15.456 5.984 -1.079 1.00 1.70 O ATOM 806 CB GLU A 52 12.529 5.523 0.452 1.00 1.52 C ATOM 807 CG GLU A 52 12.994 4.708 1.651 1.00 1.43 C ATOM 808 CD GLU A 52 12.301 5.111 2.939 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.564 6.229 3.431 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.498 4.309 3.458 1.00 1.20 O ATOM 0 H GLU A 52 12.410 3.225 -0.609 1.00 1.35 H new ATOM 0 HA GLU A 52 12.993 5.893 -1.614 1.00 1.51 H new ATOM 0 HB2 GLU A 52 12.710 6.579 0.650 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.452 5.401 0.337 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.810 3.651 1.460 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.071 4.827 1.770 1.00 1.43 H new ATOM 817 N ASP A 53 15.185 4.019 -0.014 1.00 1.43 N ATOM 818 CA ASP A 53 16.602 3.833 0.260 1.00 1.48 C ATOM 819 C ASP A 53 17.337 3.277 -0.957 1.00 1.47 C ATOM 820 O ASP A 53 18.552 3.430 -1.080 1.00 1.59 O ATOM 821 CB ASP A 53 16.777 2.897 1.457 1.00 1.40 C ATOM 822 CG ASP A 53 16.916 3.651 2.765 1.00 1.76 C ATOM 823 OD1 ASP A 53 15.882 4.097 3.306 1.00 2.30 O ATOM 824 OD2 ASP A 53 18.058 3.796 3.248 1.00 1.84 O ATOM 0 H ASP A 53 14.589 3.267 0.332 1.00 1.43 H new ATOM 0 HA ASP A 53 17.035 4.806 0.493 1.00 1.48 H new ATOM 0 HB2 ASP A 53 15.921 2.225 1.517 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.660 2.276 1.303 1.00 1.40 H new ATOM 829 N GLY A 54 16.597 2.631 -1.852 1.00 1.36 N ATOM 830 CA GLY A 54 17.207 2.071 -3.044 1.00 1.37 C ATOM 831 C GLY A 54 17.729 3.144 -3.980 1.00 1.49 C ATOM 832 O GLY A 54 18.833 3.029 -4.513 1.00 1.61 O ATOM 0 H GLY A 54 15.590 2.486 -1.774 1.00 1.36 H new ATOM 0 HA2 GLY A 54 18.027 1.413 -2.755 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.476 1.457 -3.570 1.00 1.37 H new