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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0261 (180deg=-0.27) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.0051 (180deg=-0.103) USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= -1.21 (180deg=-1.31) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.18! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 37:sc= 0.111 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.39 X(o=-0.39,f=-0.11) USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= -0.0267 (180deg=-0.211) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.414 3.712 -0.403 1.00 0.41 N ATOM 55 CA PHE A 5 4.333 2.853 0.068 1.00 0.40 C ATOM 56 C PHE A 5 3.429 2.485 -1.107 1.00 0.40 C ATOM 57 O PHE A 5 3.730 2.820 -2.253 1.00 0.65 O ATOM 58 CB PHE A 5 3.524 3.550 1.176 1.00 0.52 C ATOM 59 CG PHE A 5 4.218 4.722 1.820 1.00 0.85 C ATOM 60 CD1 PHE A 5 5.337 4.533 2.614 1.00 1.24 C ATOM 61 CD2 PHE A 5 3.745 6.012 1.629 1.00 1.61 C ATOM 62 CE1 PHE A 5 5.974 5.607 3.205 1.00 1.82 C ATOM 63 CE2 PHE A 5 4.378 7.089 2.218 1.00 2.16 C ATOM 64 CZ PHE A 5 5.494 6.887 3.006 1.00 1.82 C ATOM 0 HA PHE A 5 4.761 1.944 0.490 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.578 3.891 0.756 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.285 2.818 1.947 1.00 0.52 H new ATOM 0 HD1 PHE A 5 5.716 3.534 2.773 1.00 1.24 H new ATOM 0 HD2 PHE A 5 2.873 6.176 1.013 1.00 1.61 H new ATOM 0 HE1 PHE A 5 6.846 5.446 3.822 1.00 1.82 H new ATOM 0 HE2 PHE A 5 4.000 8.089 2.062 1.00 2.16 H new ATOM 0 HZ PHE A 5 5.991 7.728 3.466 1.00 1.82 H new ATOM 74 N GLU A 6 2.324 1.801 -0.830 1.00 0.26 N ATOM 75 CA GLU A 6 1.409 1.392 -1.891 1.00 0.29 C ATOM 76 C GLU A 6 -0.046 1.526 -1.459 1.00 0.27 C ATOM 77 O GLU A 6 -0.441 1.037 -0.400 1.00 0.32 O ATOM 78 CB GLU A 6 1.696 -0.051 -2.311 1.00 0.35 C ATOM 79 CG GLU A 6 0.861 -0.517 -3.494 1.00 1.04 C ATOM 80 CD GLU A 6 1.000 0.393 -4.699 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.029 0.299 -5.398 1.00 2.41 O ATOM 82 OE2 GLU A 6 0.078 1.202 -4.940 1.00 2.36 O ATOM 0 H GLU A 6 2.042 1.520 0.109 1.00 0.26 H new ATOM 0 HA GLU A 6 1.571 2.056 -2.740 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.752 -0.144 -2.563 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.511 -0.711 -1.464 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.161 -1.528 -3.770 1.00 1.04 H new ATOM 0 HG3 GLU A 6 -0.187 -0.565 -3.198 1.00 1.04 H new ATOM 89 N TYR A 7 -0.835 2.193 -2.294 1.00 0.26 N ATOM 90 CA TYR A 7 -2.243 2.399 -2.024 1.00 0.26 C ATOM 91 C TYR A 7 -3.089 1.339 -2.714 1.00 0.24 C ATOM 92 O TYR A 7 -3.319 1.417 -3.917 1.00 0.32 O ATOM 93 CB TYR A 7 -2.666 3.788 -2.508 1.00 0.31 C ATOM 94 CG TYR A 7 -2.404 4.047 -3.978 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.155 4.468 -4.419 1.00 1.40 C ATOM 96 CD2 TYR A 7 -3.410 3.880 -4.922 1.00 1.25 C ATOM 97 CE1 TYR A 7 -0.917 4.714 -5.757 1.00 1.70 C ATOM 98 CE2 TYR A 7 -3.178 4.122 -6.263 1.00 1.45 C ATOM 99 CZ TYR A 7 -1.931 4.539 -6.676 1.00 1.28 C ATOM 100 OH TYR A 7 -1.697 4.782 -8.010 1.00 1.73 O ATOM 0 H TYR A 7 -0.514 2.602 -3.171 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.400 2.322 -0.948 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.730 3.918 -2.313 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.140 4.540 -1.920 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.358 4.605 -3.704 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -4.389 3.556 -4.603 1.00 1.25 H new ATOM 0 HE1 TYR A 7 0.059 5.042 -6.083 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -3.970 3.985 -6.984 1.00 1.45 H new ATOM 0 HH TYR A 7 -2.515 4.610 -8.522 1.00 1.73 H new ATOM 110 N ALA A 8 -3.574 0.362 -1.951 1.00 0.23 N ATOM 111 CA ALA A 8 -4.403 -0.695 -2.522 1.00 0.26 C ATOM 112 C ALA A 8 -5.851 -0.235 -2.532 1.00 0.28 C ATOM 113 O ALA A 8 -6.729 -0.882 -1.979 1.00 0.38 O ATOM 114 CB ALA A 8 -4.250 -1.988 -1.728 1.00 0.35 C ATOM 0 H ALA A 8 -3.410 0.281 -0.948 1.00 0.23 H new ATOM 0 HA ALA A 8 -4.082 -0.897 -3.544 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.876 -2.763 -2.170 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -3.208 -2.307 -1.750 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.556 -1.819 -0.696 1.00 0.35 H new ATOM 120 N GLU A 9 -6.072 0.890 -3.204 1.00 0.25 N ATOM 121 CA GLU A 9 -7.374 1.532 -3.282 1.00 0.32 C ATOM 122 C GLU A 9 -8.028 1.384 -4.635 1.00 0.33 C ATOM 123 O GLU A 9 -7.378 1.310 -5.677 1.00 0.44 O ATOM 124 CB GLU A 9 -7.179 3.004 -2.890 1.00 0.41 C ATOM 125 CG GLU A 9 -7.917 4.034 -3.731 1.00 0.36 C ATOM 126 CD GLU A 9 -7.367 4.160 -5.141 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.304 4.794 -5.308 1.00 2.80 O ATOM 128 OE2 GLU A 9 -8.002 3.631 -6.077 1.00 2.65 O ATOM 0 H GLU A 9 -5.341 1.385 -3.715 1.00 0.25 H new ATOM 0 HA GLU A 9 -8.064 1.042 -2.595 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.490 3.125 -1.852 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.113 3.230 -2.932 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.972 3.764 -3.782 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.860 5.004 -3.238 1.00 0.36 H new ATOM 135 N VAL A 10 -9.346 1.356 -4.572 1.00 0.24 N ATOM 136 CA VAL A 10 -10.175 1.239 -5.739 1.00 0.27 C ATOM 137 C VAL A 10 -10.518 2.619 -6.277 1.00 0.27 C ATOM 138 O VAL A 10 -10.611 2.826 -7.486 1.00 0.35 O ATOM 139 CB VAL A 10 -11.448 0.465 -5.406 1.00 0.31 C ATOM 140 CG1 VAL A 10 -12.307 0.294 -6.650 1.00 0.42 C ATOM 141 CG2 VAL A 10 -11.095 -0.882 -4.792 1.00 0.31 C ATOM 0 H VAL A 10 -9.868 1.415 -3.698 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.628 0.692 -6.507 1.00 0.27 H new ATOM 0 HB VAL A 10 -12.027 1.031 -4.676 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -13.211 -0.260 -6.395 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.580 1.274 -7.041 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.746 -0.255 -7.407 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -12.010 -1.426 -4.558 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.500 -1.460 -5.499 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.522 -0.726 -3.878 1.00 0.31 H new ATOM 151 N ASP A 11 -10.708 3.559 -5.360 1.00 0.23 N ATOM 152 CA ASP A 11 -11.017 4.937 -5.723 1.00 0.26 C ATOM 153 C ASP A 11 -10.311 5.945 -4.813 1.00 0.24 C ATOM 154 O ASP A 11 -9.872 7.000 -5.271 1.00 0.28 O ATOM 155 CB ASP A 11 -12.525 5.177 -5.653 1.00 0.31 C ATOM 156 CG ASP A 11 -12.998 4.010 -10.505 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.375 3.597 -11.620 1.00 2.19 O ATOM 158 OD2 ASP A 11 -13.744 4.625 -9.715 1.00 2.09 O ATOM 0 H ASP A 11 -10.653 3.392 -4.355 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.658 5.085 -6.741 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -13.060 4.516 -4.971 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.813 6.197 -5.400 1.00 0.31 H new ATOM 163 N GLU A 12 -10.198 5.621 -3.525 1.00 0.21 N ATOM 164 CA GLU A 12 -9.580 6.543 -2.567 1.00 0.23 C ATOM 165 C GLU A 12 -8.970 5.812 -1.378 1.00 0.23 C ATOM 166 O GLU A 12 -9.186 4.624 -1.196 1.00 0.29 O ATOM 167 CB GLU A 12 -10.616 7.554 -2.078 1.00 0.26 C ATOM 168 CG GLU A 12 -11.013 8.579 -3.127 1.00 0.31 C ATOM 169 CD GLU A 12 -12.051 9.559 -2.619 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.660 10.575 -2.007 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.257 9.310 -2.832 1.00 2.18 O ATOM 0 H GLU A 12 -10.520 4.741 -3.123 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.772 7.060 -3.084 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.507 7.018 -1.751 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.219 8.074 -1.206 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.127 9.127 -3.448 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.404 8.063 -4.004 1.00 0.31 H new ATOM 178 N ILE A 13 -8.197 6.536 -0.580 1.00 0.22 N ATOM 179 CA ILE A 13 -7.545 5.963 0.593 1.00 0.22 C ATOM 180 C ILE A 13 -7.628 6.945 1.764 1.00 0.27 C ATOM 181 O ILE A 13 -8.333 7.950 1.680 1.00 0.34 O ATOM 182 CB ILE A 13 -6.060 5.646 0.309 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.298 6.935 0.005 1.00 0.28 C ATOM 184 CG2 ILE A 13 -5.949 4.700 -0.868 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.715 7.569 -1.306 1.00 0.34 C ATOM 0 H ILE A 13 -8.004 7.527 -0.724 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.060 5.035 0.842 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.627 5.174 1.191 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.459 7.647 0.815 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.229 6.722 -0.024 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.899 4.482 -1.062 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.476 3.773 -0.641 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.392 5.163 -1.750 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -5.140 8.481 -1.468 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.528 6.872 -2.123 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.777 7.811 -1.271 1.00 0.34 H new ATOM 197 N VAL A 14 -6.911 6.666 2.852 1.00 0.25 N ATOM 198 CA VAL A 14 -6.931 7.548 4.011 1.00 0.30 C ATOM 199 C VAL A 14 -5.634 7.462 4.804 1.00 0.27 C ATOM 200 O VAL A 14 -4.924 8.455 4.963 1.00 0.30 O ATOM 201 CB VAL A 14 -8.115 7.224 4.944 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.120 8.148 6.154 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.431 7.323 4.189 1.00 0.67 C ATOM 0 H VAL A 14 -6.316 5.844 2.952 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.044 8.562 3.627 1.00 0.30 H new ATOM 0 HB VAL A 14 -7.998 6.200 5.300 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.964 7.900 6.797 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.191 8.024 6.710 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.208 9.182 5.822 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.256 7.091 4.863 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.553 8.334 3.801 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.429 6.615 3.361 1.00 0.67 H new ATOM 213 N GLU A 15 -5.332 6.268 5.297 1.00 0.28 N ATOM 214 CA GLU A 15 -4.126 6.059 6.097 1.00 0.27 C ATOM 215 C GLU A 15 -2.939 5.620 5.241 1.00 0.26 C ATOM 216 O GLU A 15 -2.735 4.432 5.009 1.00 0.48 O ATOM 217 CB GLU A 15 -4.390 5.026 7.194 1.00 0.32 C ATOM 218 CG GLU A 15 -3.173 4.725 8.052 1.00 1.30 C ATOM 219 CD GLU A 15 -3.508 3.870 9.260 1.00 1.98 C ATOM 220 OE1 GLU A 15 -3.696 2.647 9.089 1.00 2.96 O ATOM 221 OE2 GLU A 15 -3.583 4.425 10.376 1.00 2.07 O ATOM 0 H GLU A 15 -5.900 5.432 5.160 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.869 7.015 6.552 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -5.195 5.386 7.834 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.738 4.101 6.734 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -2.424 4.215 7.447 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.728 5.662 8.387 1.00 1.30 H new ATOM 228 N LYS A 16 -2.137 6.588 4.806 1.00 0.20 N ATOM 229 CA LYS A 16 -0.975 6.300 3.969 1.00 0.23 C ATOM 230 C LYS A 16 0.322 6.410 4.769 1.00 0.25 C ATOM 231 O LYS A 16 0.920 7.483 4.847 1.00 0.35 O ATOM 232 CB LYS A 16 -0.937 7.271 2.789 1.00 0.32 C ATOM 233 CG LYS A 16 -1.117 8.724 3.190 1.00 0.41 C ATOM 234 CD LYS A 16 -1.029 9.648 1.985 1.00 0.50 C ATOM 235 CE LYS A 16 -1.238 11.101 2.380 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.584 11.328 2.975 1.00 2.13 N ATOM 0 H LYS A 16 -2.270 7.577 5.018 1.00 0.20 H new ATOM 0 HA LYS A 16 -1.064 5.277 3.602 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.015 7.162 2.270 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.719 6.999 2.080 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -2.083 8.851 3.678 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.354 8.999 3.918 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -0.055 9.536 1.510 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.778 9.359 1.248 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.471 11.396 3.095 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -1.117 11.736 1.503 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -2.780 12.349 3.011 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -3.305 10.858 2.392 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.608 10.936 3.938 1.00 2.13 H new ATOM 250 N ARG A 17 0.759 5.299 5.361 1.00 0.22 N ATOM 251 CA ARG A 17 1.972 5.309 6.176 1.00 0.31 C ATOM 252 C ARG A 17 2.602 3.924 6.259 1.00 0.30 C ATOM 253 O ARG A 17 2.309 3.172 7.189 1.00 0.33 O ATOM 254 CB ARG A 17 1.645 5.814 7.581 1.00 0.41 C ATOM 255 CG ARG A 17 2.860 5.916 8.491 1.00 1.20 C ATOM 256 CD ARG A 17 2.467 6.306 9.908 1.00 1.68 C ATOM 257 NE ARG A 17 3.614 6.317 10.813 1.00 2.30 N ATOM 258 CZ ARG A 17 3.540 6.669 12.093 1.00 3.07 C ATOM 259 NH1 ARG A 17 2.377 7.034 12.617 1.00 3.46 N ATOM 260 NH2 ARG A 17 4.627 6.655 12.852 1.00 3.83 N ATOM 0 H ARG A 17 0.298 4.392 5.293 1.00 0.22 H new ATOM 0 HA ARG A 17 2.691 5.977 5.701 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.175 6.795 7.505 1.00 0.41 H new ATOM 0 HB3 ARG A 17 0.915 5.145 8.037 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.384 4.960 8.508 1.00 1.20 H new ATOM 0 HG3 ARG A 17 3.555 6.653 8.090 1.00 1.20 H new ATOM 0 HD2 ARG A 17 2.005 7.293 9.897 1.00 1.68 H new ATOM 0 HD3 ARG A 17 1.718 5.608 10.281 1.00 1.68 H new ATOM 0 HE ARG A 17 4.523 6.039 10.442 1.00 2.30 H new ATOM 0 HH11 ARG A 17 1.538 7.045 12.038 1.00 3.46 H new ATOM 0 HH12 ARG A 17 2.322 7.304 13.599 1.00 3.46 H new ATOM 0 HH21 ARG A 17 5.523 6.374 12.454 1.00 3.83 H new ATOM 0 HH22 ARG A 17 4.567 6.926 13.834 1.00 3.83 H new ATOM 274 N GLY A 18 3.459 3.569 5.309 1.00 0.29 N ATOM 275 CA GLY A 18 4.064 2.255 5.368 1.00 0.28 C ATOM 276 C GLY A 18 5.444 2.158 4.754 1.00 0.32 C ATOM 277 O GLY A 18 6.287 3.038 4.928 1.00 0.41 O ATOM 0 H GLY A 18 3.739 4.151 4.519 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.125 1.946 6.412 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.408 1.546 4.863 1.00 0.28 H new ATOM 281 N LYS A 19 5.658 1.064 4.031 1.00 0.30 N ATOM 282 CA LYS A 19 6.931 0.775 3.388 1.00 0.36 C ATOM 283 C LYS A 19 6.817 0.989 1.871 1.00 0.45 C ATOM 284 O LYS A 19 6.673 2.124 1.419 1.00 0.76 O ATOM 285 CB LYS A 19 7.305 -0.660 3.734 1.00 0.29 C ATOM 286 CG LYS A 19 7.683 -0.859 5.189 1.00 0.37 C ATOM 287 CD LYS A 19 8.080 -2.299 5.458 1.00 0.33 C ATOM 288 CE LYS A 19 8.270 -2.559 6.944 1.00 0.51 C ATOM 289 NZ LYS A 19 9.311 -1.674 7.535 1.00 1.13 N ATOM 0 H LYS A 19 4.947 0.349 3.875 1.00 0.30 H new ATOM 0 HA LYS A 19 7.713 1.447 3.742 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.466 -1.313 3.494 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.140 -0.970 3.106 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.509 -0.196 5.447 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.843 -0.585 5.827 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.313 -2.968 5.066 1.00 0.33 H new ATOM 0 HD3 LYS A 19 9.004 -2.528 4.927 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.324 -2.404 7.463 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.550 -3.601 7.097 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.531 -1.993 8.500 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.172 -1.714 6.953 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 8.959 -0.696 7.566 1.00 1.13 H new ATOM 303 N GLY A 20 6.922 -0.085 1.086 1.00 0.47 N ATOM 304 CA GLY A 20 6.750 0.018 -0.336 1.00 0.51 C ATOM 305 C GLY A 20 5.368 -0.464 -0.664 1.00 0.42 C ATOM 306 O GLY A 20 4.650 0.109 -1.485 1.00 0.48 O ATOM 0 H GLY A 20 7.125 -1.026 1.424 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.883 1.049 -0.664 1.00 0.51 H new ATOM 0 HA3 GLY A 20 7.498 -0.581 -0.856 1.00 0.51 H new ATOM 310 N LYS A 21 5.024 -1.545 0.014 1.00 0.33 N ATOM 311 CA LYS A 21 3.715 -2.164 -0.094 1.00 0.33 C ATOM 312 C LYS A 21 3.251 -2.706 1.268 1.00 0.27 C ATOM 313 O LYS A 21 2.214 -3.358 1.352 1.00 0.32 O ATOM 314 CB LYS A 21 3.735 -3.284 -1.133 1.00 0.46 C ATOM 315 CG LYS A 21 3.834 -2.779 -2.563 1.00 0.88 C ATOM 316 CD LYS A 21 3.774 -3.923 -3.560 1.00 1.58 C ATOM 317 CE LYS A 21 4.987 -4.829 -3.437 1.00 2.52 C ATOM 318 NZ LYS A 21 6.232 -4.157 -3.898 1.00 3.41 N ATOM 0 H LYS A 21 5.652 -2.022 0.661 1.00 0.33 H new ATOM 0 HA LYS A 21 3.006 -1.402 -0.418 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.579 -3.944 -0.929 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.830 -3.882 -1.029 1.00 0.46 H new ATOM 0 HG2 LYS A 21 3.022 -2.079 -2.760 1.00 0.88 H new ATOM 0 HG3 LYS A 21 4.767 -2.230 -2.693 1.00 0.88 H new ATOM 0 HD2 LYS A 21 2.866 -4.504 -3.396 1.00 1.58 H new ATOM 0 HD3 LYS A 21 3.718 -3.523 -4.572 1.00 1.58 H new ATOM 0 HE2 LYS A 21 5.105 -5.138 -2.399 1.00 2.52 H new ATOM 0 HE3 LYS A 21 4.825 -5.734 -4.023 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 7.043 -4.790 -3.750 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 6.150 -3.930 -4.910 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 6.374 -3.280 -3.357 1.00 3.41 H new ATOM 332 N ASP A 22 4.013 -2.415 2.338 1.00 0.21 N ATOM 333 CA ASP A 22 3.679 -2.869 3.678 1.00 0.23 C ATOM 334 C ASP A 22 2.803 -1.862 4.397 1.00 0.21 C ATOM 335 O ASP A 22 2.610 -1.936 5.609 1.00 0.26 O ATOM 336 CB ASP A 22 4.944 -3.078 4.501 1.00 0.26 C ATOM 337 CG ASP A 22 4.688 -3.902 5.747 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.571 -4.441 5.881 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.603 -4.004 6.591 1.00 1.22 O ATOM 0 H ASP A 22 4.869 -1.862 2.287 1.00 0.21 H new ATOM 0 HA ASP A 22 3.138 -3.810 3.574 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.696 -3.574 3.888 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.354 -2.109 4.786 1.00 0.26 H new ATOM 344 N VAL A 23 2.284 -0.923 3.642 1.00 0.17 N ATOM 345 CA VAL A 23 1.450 0.114 4.179 1.00 0.18 C ATOM 346 C VAL A 23 -0.015 -0.289 4.222 1.00 0.16 C ATOM 347 O VAL A 23 -0.473 -1.116 3.435 1.00 0.18 O ATOM 348 CB VAL A 23 1.594 1.367 3.323 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.872 1.202 1.994 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.092 2.573 4.075 1.00 0.23 C ATOM 0 H VAL A 23 2.432 -0.861 2.635 1.00 0.17 H new ATOM 0 HA VAL A 23 1.775 0.301 5.202 1.00 0.18 H new ATOM 0 HB VAL A 23 2.651 1.520 3.104 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.989 2.109 1.401 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.296 0.357 1.452 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.188 1.022 2.175 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.201 3.461 3.452 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.041 2.433 4.327 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.671 2.698 4.990 1.00 0.23 H new ATOM 360 N GLU A 24 -0.745 0.352 5.106 1.00 0.18 N ATOM 361 CA GLU A 24 -2.160 0.068 5.264 1.00 0.22 C ATOM 362 C GLU A 24 -2.988 1.287 4.873 1.00 0.24 C ATOM 363 O GLU A 24 -3.255 2.163 5.696 1.00 0.48 O ATOM 364 CB GLU A 24 -2.484 -0.335 6.700 1.00 0.34 C ATOM 365 CG GLU A 24 -1.906 0.604 7.746 1.00 0.45 C ATOM 366 CD GLU A 24 -2.157 0.123 9.162 1.00 0.86 C ATOM 367 OE1 GLU A 24 -3.288 0.307 9.659 1.00 1.22 O ATOM 368 OE2 GLU A 24 -1.223 -0.435 9.774 1.00 1.26 O ATOM 0 H GLU A 24 -0.385 1.075 5.729 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.410 -0.766 4.608 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.567 -0.376 6.821 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.105 -1.341 6.879 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.833 0.705 7.585 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.342 1.595 7.620 1.00 0.45 H new ATOM 375 N TYR A 25 -3.385 1.333 3.613 1.00 0.18 N ATOM 376 CA TYR A 25 -4.184 2.435 3.091 1.00 0.22 C ATOM 377 C TYR A 25 -5.671 2.142 3.284 1.00 0.30 C ATOM 378 O TYR A 25 -6.037 1.245 4.034 1.00 0.65 O ATOM 379 CB TYR A 25 -3.869 2.636 1.601 1.00 0.23 C ATOM 380 CG TYR A 25 -2.680 3.538 1.333 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.444 3.280 1.901 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.796 4.640 0.498 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.357 4.099 1.644 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.715 5.458 0.235 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.498 5.184 0.810 1.00 0.25 C ATOM 386 OH TYR A 25 0.583 5.993 0.547 1.00 0.30 O ATOM 0 H TYR A 25 -3.166 0.613 2.924 1.00 0.18 H new ATOM 0 HA TYR A 25 -3.938 3.348 3.634 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.682 1.663 1.146 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.747 3.055 1.109 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.326 2.428 2.554 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.751 4.862 0.045 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.600 3.886 2.098 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.826 6.310 -0.420 1.00 0.25 H new ATOM 0 HH TYR A 25 0.313 6.713 -0.061 1.00 0.30 H new ATOM 396 N LEU A 26 -6.517 2.932 2.645 1.00 0.19 N ATOM 397 CA LEU A 26 -7.957 2.742 2.705 1.00 0.19 C ATOM 398 C LEU A 26 -8.479 2.584 1.298 1.00 0.17 C ATOM 399 O LEU A 26 -7.800 2.948 0.342 1.00 0.17 O ATOM 400 CB LEU A 26 -8.642 3.939 3.378 1.00 0.20 C ATOM 401 CG LEU A 26 -10.141 4.088 3.088 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.850 4.771 4.242 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.377 4.847 1.787 1.00 0.96 C ATOM 0 H LEU A 26 -6.226 3.723 2.070 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.176 1.852 3.296 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.504 3.856 4.456 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.136 4.851 3.061 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.558 3.087 2.975 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.911 4.865 4.012 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.726 4.178 5.148 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.423 5.762 4.396 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.448 4.937 1.608 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -9.936 5.841 1.861 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -9.915 4.306 0.961 1.00 0.96 H new ATOM 415 N VAL A 27 -9.669 2.032 1.141 1.00 0.18 N ATOM 416 CA VAL A 27 -10.199 1.903 -0.192 1.00 0.18 C ATOM 417 C VAL A 27 -11.696 2.157 -0.282 1.00 0.18 C ATOM 418 O VAL A 27 -12.514 1.383 0.218 1.00 0.22 O ATOM 419 CB VAL A 27 -9.819 0.556 -0.838 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.520 0.022 -0.260 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.918 -0.500 -0.738 1.00 0.36 C ATOM 0 H VAL A 27 -10.263 1.680 1.892 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.723 2.697 -0.767 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.683 0.764 -1.899 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.275 -0.929 -0.733 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.718 0.737 -0.446 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.633 -0.126 0.814 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.582 -1.421 -1.213 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.142 -0.694 0.311 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.816 -0.140 -1.240 1.00 0.36 H new ATOM 431 N ARG A 28 -12.040 3.272 -0.907 1.00 0.16 N ATOM 432 CA ARG A 28 -13.427 3.603 -1.138 1.00 0.18 C ATOM 433 C ARG A 28 -13.828 2.953 -2.434 1.00 0.16 C ATOM 434 O ARG A 28 -13.913 3.604 -3.473 1.00 0.20 O ATOM 435 CB ARG A 28 -13.643 5.109 -1.215 1.00 0.21 C ATOM 436 CG ARG A 28 -12.912 5.889 -0.134 1.00 1.14 C ATOM 437 CD ARG A 28 -13.318 7.355 -0.134 1.00 1.22 C ATOM 438 NE ARG A 28 -12.553 8.137 0.832 1.00 1.99 N ATOM 439 CZ ARG A 28 -12.794 9.417 1.097 1.00 2.29 C ATOM 440 NH1 ARG A 28 -13.768 10.054 0.463 1.00 2.04 N ATOM 441 NH2 ARG A 28 -12.063 10.060 1.997 1.00 3.27 N ATOM 0 H ARG A 28 -11.374 3.959 -1.261 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.035 3.242 -0.309 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.315 5.464 -2.192 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.710 5.318 -1.142 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.127 5.451 0.841 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -11.836 5.808 -0.290 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.174 7.771 -1.131 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.381 7.436 0.095 1.00 1.22 H new ATOM 0 HE ARG A 28 -11.792 7.676 1.331 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.333 9.562 -0.229 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -13.952 11.036 0.667 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -11.314 9.572 2.488 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -12.250 11.042 2.198 1.00 3.27 H new ATOM 455 N TRP A 29 -14.062 1.649 -2.339 1.00 0.19 N ATOM 456 CA TRP A 29 -14.432 0.805 -3.470 1.00 0.25 C ATOM 457 C TRP A 29 -15.148 1.586 -4.555 1.00 0.25 C ATOM 458 O TRP A 29 -16.362 1.756 -4.512 1.00 0.30 O ATOM 459 CB TRP A 29 -15.332 -0.315 -2.972 1.00 0.34 C ATOM 460 CG TRP A 29 -15.027 -1.656 -3.572 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.170 -1.922 -4.602 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.585 -2.915 -3.178 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.159 -3.270 -4.870 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.020 -3.900 -4.010 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.505 -3.304 -2.201 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.347 -5.250 -3.893 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.829 -4.643 -2.087 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.251 -5.602 -2.928 1.00 1.31 C ATOM 0 H TRP A 29 -13.999 1.139 -1.458 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.518 0.402 -3.907 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -15.242 -0.385 -1.888 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.369 -0.058 -3.190 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.586 -1.181 -5.129 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.601 -3.727 -5.591 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.955 -2.572 -1.547 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.903 -5.991 -4.541 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.540 -4.955 -1.336 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.524 -6.640 -2.813 1.00 1.31 H new ATOM 479 N LYS A 30 -14.349 2.113 -5.486 1.00 0.25 N ATOM 480 CA LYS A 30 -14.862 2.874 -6.646 1.00 0.30 C ATOM 481 C LYS A 30 -16.276 2.436 -7.048 1.00 0.36 C ATOM 482 O LYS A 30 -17.095 3.257 -7.459 1.00 0.42 O ATOM 483 CB LYS A 30 -13.930 2.691 -7.847 1.00 0.35 C ATOM 484 CG LYS A 30 -14.411 3.399 -9.104 1.00 0.69 C ATOM 485 CD LYS A 30 -14.243 4.905 -8.996 1.00 1.11 C ATOM 486 CE LYS A 30 -14.759 5.612 -10.239 1.00 1.70 C ATOM 487 NZ LYS A 30 -14.567 7.087 -10.159 1.00 2.46 N ATOM 0 H LYS A 30 -13.333 2.029 -5.465 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.900 3.922 -6.347 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.939 3.063 -7.587 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.826 1.626 -8.057 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -13.854 3.031 -9.965 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -15.460 3.161 -9.278 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -14.778 5.270 -8.119 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.190 5.145 -8.850 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -14.242 5.226 -11.117 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -15.818 5.390 -10.369 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.932 7.532 -11.025 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -15.081 7.460 -9.335 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -13.554 7.300 -10.060 1.00 2.46 H new ATOM 501 N ASP A 31 -16.545 1.138 -6.934 1.00 0.39 N ATOM 502 CA ASP A 31 -17.860 0.593 -7.258 1.00 0.48 C ATOM 503 C ASP A 31 -18.470 -0.070 -6.025 1.00 0.45 C ATOM 504 O ASP A 31 -18.842 -1.243 -6.054 1.00 0.52 O ATOM 505 CB ASP A 31 -17.755 -0.420 -8.399 1.00 0.59 C ATOM 506 CG ASP A 31 -17.210 0.199 -9.672 1.00 1.31 C ATOM 507 OD1 ASP A 31 -18.016 0.712 -10.476 1.00 2.02 O ATOM 508 OD2 ASP A 31 -15.977 0.168 -9.864 1.00 1.92 O ATOM 0 H ASP A 31 -15.868 0.443 -6.619 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.505 1.411 -7.579 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -17.109 -1.243 -8.093 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -18.739 -0.844 -8.597 1.00 0.59 H new ATOM 513 N GLY A 32 -18.568 0.697 -4.942 1.00 0.39 N ATOM 514 CA GLY A 32 -19.112 0.177 -3.701 1.00 0.40 C ATOM 515 C GLY A 32 -19.946 1.199 -2.953 1.00 0.42 C ATOM 516 O GLY A 32 -20.504 2.117 -3.554 1.00 0.59 O ATOM 0 H GLY A 32 -18.278 1.674 -4.903 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.725 -0.698 -3.916 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.294 -0.156 -3.062 1.00 0.40 H new ATOM 520 N GLY A 33 -20.028 1.035 -1.636 1.00 0.43 N ATOM 521 CA GLY A 33 -20.798 1.956 -0.818 1.00 0.48 C ATOM 522 C GLY A 33 -20.227 2.107 0.578 1.00 0.46 C ATOM 523 O GLY A 33 -20.930 2.517 1.502 1.00 0.86 O ATOM 0 H GLY A 33 -19.575 0.281 -1.120 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.826 2.932 -1.303 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.827 1.604 -0.750 1.00 0.48 H new ATOM 527 N ASP A 34 -18.948 1.776 0.732 1.00 0.45 N ATOM 528 CA ASP A 34 -18.279 1.875 2.025 1.00 0.40 C ATOM 529 C ASP A 34 -16.794 2.173 1.842 1.00 0.38 C ATOM 530 O ASP A 34 -16.338 2.436 0.729 1.00 0.62 O ATOM 531 CB ASP A 34 -18.457 0.578 2.815 1.00 0.55 C ATOM 532 CG ASP A 34 -19.916 0.249 3.066 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.456 0.692 4.102 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.519 -0.450 2.225 1.00 2.13 O ATOM 0 H ASP A 34 -18.354 1.436 -0.024 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.732 2.695 2.582 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -17.991 -0.243 2.270 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -17.937 0.663 3.769 1.00 0.55 H new ATOM 539 N CYS A 35 -16.044 2.131 2.938 1.00 0.40 N ATOM 540 CA CYS A 35 -14.610 2.396 2.887 1.00 0.44 C ATOM 541 C CYS A 35 -13.862 1.602 3.954 1.00 0.39 C ATOM 542 O CYS A 35 -13.929 1.917 5.142 1.00 0.61 O ATOM 543 CB CYS A 35 -14.343 3.892 3.070 1.00 0.72 C ATOM 544 SG CYS A 35 -14.930 4.560 4.643 1.00 1.60 S ATOM 0 H CYS A 35 -16.403 1.917 3.869 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.246 2.081 1.909 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.271 4.071 2.989 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.820 4.437 2.256 1.00 0.72 H new ATOM 0 HG CYS A 35 -14.751 3.679 5.582 1.00 1.60 H new ATOM 550 N GLU A 36 -13.152 0.566 3.518 1.00 0.32 N ATOM 551 CA GLU A 36 -12.384 -0.278 4.428 1.00 0.43 C ATOM 552 C GLU A 36 -10.898 0.072 4.359 1.00 0.34 C ATOM 553 O GLU A 36 -10.520 1.076 3.757 1.00 0.36 O ATOM 554 CB GLU A 36 -12.604 -1.754 4.090 1.00 0.63 C ATOM 555 CG GLU A 36 -14.051 -2.198 4.224 1.00 1.20 C ATOM 556 CD GLU A 36 -14.967 -1.514 3.226 1.00 1.70 C ATOM 557 OE1 GLU A 36 -15.122 -2.043 2.106 1.00 2.27 O ATOM 558 OE2 GLU A 36 -15.529 -0.452 3.566 1.00 2.22 O ATOM 0 H GLU A 36 -13.092 0.290 2.538 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.730 -0.098 5.446 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.269 -1.939 3.069 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.983 -2.365 4.745 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.110 -3.277 4.085 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.400 -1.987 5.235 1.00 1.20 H new ATOM 565 N TRP A 37 -10.058 -0.756 4.976 1.00 0.40 N ATOM 566 CA TRP A 37 -8.621 -0.508 4.988 1.00 0.33 C ATOM 567 C TRP A 37 -7.842 -1.569 4.220 1.00 0.35 C ATOM 568 O TRP A 37 -8.269 -2.717 4.099 1.00 0.46 O ATOM 569 CB TRP A 37 -8.120 -0.446 6.430 1.00 0.38 C ATOM 570 CG TRP A 37 -8.511 0.816 7.132 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.734 2.034 6.556 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.720 0.990 8.538 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.070 2.956 7.519 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.068 2.339 8.744 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.648 0.136 9.642 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.343 2.851 10.009 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -8.921 0.647 10.898 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.265 1.994 11.071 1.00 0.70 C ATOM 0 H TRP A 37 -10.347 -1.600 5.471 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.452 0.446 4.489 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.514 -1.299 6.982 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.034 -0.536 6.435 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.658 2.242 5.499 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.286 3.939 7.350 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.384 -0.904 9.517 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -9.609 3.889 10.146 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.868 -0.003 11.759 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.473 2.363 12.064 1.00 0.70 H new ATOM 589 N VAL A 38 -6.685 -1.159 3.707 1.00 0.28 N ATOM 590 CA VAL A 38 -5.798 -2.043 2.966 1.00 0.37 C ATOM 591 C VAL A 38 -4.848 -2.744 3.928 1.00 0.36 C ATOM 592 O VAL A 38 -4.682 -2.316 5.070 1.00 0.31 O ATOM 593 CB VAL A 38 -4.992 -1.246 1.919 1.00 0.41 C ATOM 594 CG1 VAL A 38 -3.910 -2.098 1.270 1.00 0.65 C ATOM 595 CG2 VAL A 38 -5.921 -0.661 0.870 1.00 0.46 C ATOM 0 H VAL A 38 -6.338 -0.204 3.795 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.400 -2.788 2.447 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.491 -0.429 2.438 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.366 -1.500 0.539 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.219 -2.454 2.035 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.369 -2.951 0.771 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.338 -0.102 0.139 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.456 -1.467 0.368 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.637 0.006 1.350 1.00 0.46 H new ATOM 605 N LYS A 39 -4.224 -3.818 3.464 1.00 0.46 N ATOM 606 CA LYS A 39 -3.323 -4.587 4.306 1.00 0.48 C ATOM 607 C LYS A 39 -1.923 -3.995 4.371 1.00 0.38 C ATOM 608 O LYS A 39 -1.153 -4.065 3.412 1.00 0.45 O ATOM 609 CB LYS A 39 -3.254 -6.034 3.816 1.00 0.63 C ATOM 610 CG LYS A 39 -2.739 -7.015 4.855 1.00 0.67 C ATOM 611 CD LYS A 39 -3.727 -7.186 5.996 1.00 1.09 C ATOM 612 CE LYS A 39 -3.486 -8.482 6.754 1.00 1.61 C ATOM 613 NZ LYS A 39 -4.427 -8.642 7.896 1.00 2.32 N ATOM 0 H LYS A 39 -4.325 -4.174 2.514 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.730 -4.554 5.317 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.249 -6.347 3.498 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -2.610 -6.079 2.938 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -2.554 -7.981 4.385 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -1.785 -6.663 5.248 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.643 -6.342 6.681 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -4.743 -7.177 5.603 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -3.595 -9.326 6.073 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -2.461 -8.501 7.123 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -4.229 -9.538 8.386 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.306 -7.850 8.559 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -5.405 -8.650 7.542 1.00 2.32 H new ATOM 627 N GLY A 40 -1.608 -3.412 5.522 1.00 0.32 N ATOM 628 CA GLY A 40 -0.293 -2.842 5.741 1.00 0.27 C ATOM 629 C GLY A 40 0.626 -3.802 6.457 1.00 0.28 C ATOM 630 O GLY A 40 1.522 -3.396 7.197 1.00 0.35 O ATOM 0 H GLY A 40 -2.246 -3.324 6.313 1.00 0.32 H new ATOM 0 HA2 GLY A 40 0.147 -2.565 4.783 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.387 -1.926 6.325 1.00 0.27 H new ATOM 634 N VAL A 41 0.388 -5.083 6.239 1.00 0.29 N ATOM 635 CA VAL A 41 1.210 -6.129 6.820 1.00 0.39 C ATOM 636 C VAL A 41 2.148 -6.694 5.760 1.00 0.38 C ATOM 637 O VAL A 41 2.975 -7.559 6.047 1.00 0.45 O ATOM 638 CB VAL A 41 0.367 -7.284 7.387 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.169 -8.086 8.402 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.923 -6.763 8.003 1.00 0.51 C ATOM 0 H VAL A 41 -0.376 -5.426 5.657 1.00 0.29 H new ATOM 0 HA VAL A 41 1.771 -5.678 7.638 1.00 0.39 H new ATOM 0 HB VAL A 41 0.101 -7.947 6.564 1.00 0.50 H new ATOM 0 HG11 VAL A 41 0.555 -8.898 8.791 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.055 -8.500 7.921 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.472 -7.435 9.222 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.502 -7.599 8.397 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.687 -6.072 8.812 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.506 -6.245 7.242 1.00 0.51 H new ATOM 650 N HIS A 42 2.013 -6.202 4.525 1.00 0.35 N ATOM 651 CA HIS A 42 2.847 -6.659 3.432 1.00 0.40 C ATOM 652 C HIS A 42 4.269 -6.207 3.642 1.00 0.36 C ATOM 653 O HIS A 42 4.745 -5.278 2.997 1.00 0.31 O ATOM 654 CB HIS A 42 2.289 -6.160 2.101 1.00 0.43 C ATOM 655 CG HIS A 42 1.324 -7.110 1.465 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.431 -6.729 0.485 1.00 1.35 N ATOM 657 CD2 HIS A 42 1.106 -8.430 1.679 1.00 1.27 C ATOM 658 CE1 HIS A 42 -0.296 -7.771 0.126 1.00 1.32 C ATOM 659 NE2 HIS A 42 0.094 -8.815 0.834 1.00 1.17 N ATOM 0 H HIS A 42 1.332 -5.488 4.267 1.00 0.35 H new ATOM 0 HA HIS A 42 2.844 -7.749 3.406 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.793 -5.203 2.260 1.00 0.43 H new ATOM 0 HB3 HIS A 42 3.116 -5.980 1.414 1.00 0.43 H new ATOM 0 HD2 HIS A 42 1.630 -9.061 2.382 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -1.077 -7.770 -0.620 1.00 1.32 H new ATOM 0 HE2 HIS A 42 -0.294 -9.756 0.765 1.00 1.17 H new ATOM 668 N VAL A 43 4.927 -6.900 4.562 1.00 0.43 N ATOM 669 CA VAL A 43 6.306 -6.607 4.935 1.00 0.44 C ATOM 670 C VAL A 43 7.284 -6.693 3.775 1.00 0.44 C ATOM 671 O VAL A 43 8.109 -7.604 3.706 1.00 0.54 O ATOM 672 CB VAL A 43 6.797 -7.527 6.071 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.191 -7.123 6.525 1.00 1.49 C ATOM 674 CG2 VAL A 43 5.824 -7.499 7.239 1.00 1.34 C ATOM 0 H VAL A 43 4.519 -7.683 5.072 1.00 0.43 H new ATOM 0 HA VAL A 43 6.286 -5.572 5.277 1.00 0.44 H new ATOM 0 HB VAL A 43 6.845 -8.547 5.689 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.519 -7.785 7.327 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.883 -7.199 5.686 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.172 -6.095 6.888 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.187 -8.154 8.031 1.00 1.34 H new ATOM 0 HG22 VAL A 43 5.742 -6.481 7.620 1.00 1.34 H new ATOM 0 HG23 VAL A 43 4.845 -7.842 6.905 1.00 1.34 H new ATOM 684 N ALA A 44 7.181 -5.735 2.865 1.00 0.36 N ATOM 685 CA ALA A 44 8.091 -5.643 1.741 1.00 0.42 C ATOM 686 C ALA A 44 9.247 -4.739 2.125 1.00 0.41 C ATOM 687 O ALA A 44 9.593 -3.800 1.408 1.00 0.45 O ATOM 688 CB ALA A 44 7.375 -5.139 0.499 1.00 0.48 C ATOM 0 H ALA A 44 6.468 -5.006 2.887 1.00 0.36 H new ATOM 0 HA ALA A 44 8.477 -6.633 1.499 1.00 0.42 H new ATOM 0 HB1 ALA A 44 8.081 -5.080 -0.329 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.569 -5.825 0.240 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.961 -4.150 0.694 1.00 0.48 H new ATOM 694 N GLU A 45 9.839 -5.044 3.278 1.00 0.43 N ATOM 695 CA GLU A 45 10.954 -4.272 3.809 1.00 0.49 C ATOM 696 C GLU A 45 12.016 -4.064 2.745 1.00 0.53 C ATOM 697 O GLU A 45 12.804 -3.127 2.819 1.00 0.62 O ATOM 698 CB GLU A 45 11.563 -4.974 5.024 1.00 0.58 C ATOM 699 CG GLU A 45 12.323 -6.244 4.678 1.00 1.27 C ATOM 700 CD GLU A 45 11.448 -7.291 4.015 1.00 1.96 C ATOM 701 OE1 GLU A 45 11.225 -7.191 2.791 1.00 2.44 O ATOM 702 OE2 GLU A 45 10.983 -8.210 4.723 1.00 2.42 O ATOM 0 H GLU A 45 9.559 -5.829 3.866 1.00 0.43 H new ATOM 0 HA GLU A 45 10.574 -3.298 4.119 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.238 -4.284 5.531 1.00 0.58 H new ATOM 0 HB3 GLU A 45 10.768 -5.217 5.728 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.152 -5.997 4.014 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.756 -6.662 5.587 1.00 1.27 H new ATOM 709 N ASP A 46 12.044 -4.955 1.765 1.00 0.54 N ATOM 710 CA ASP A 46 13.000 -4.843 0.674 1.00 0.62 C ATOM 711 C ASP A 46 12.704 -3.602 -0.156 1.00 0.65 C ATOM 712 O ASP A 46 13.592 -2.805 -0.434 1.00 0.75 O ATOM 713 CB ASP A 46 12.954 -6.085 -0.213 1.00 0.68 C ATOM 714 CG ASP A 46 13.438 -7.332 0.503 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.669 -7.531 0.580 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.587 -8.107 0.987 1.00 2.48 O ATOM 0 H ASP A 46 11.420 -5.759 1.703 1.00 0.54 H new ATOM 0 HA ASP A 46 13.999 -4.758 1.101 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.932 -6.242 -0.558 1.00 0.68 H new ATOM 0 HB3 ASP A 46 13.568 -5.918 -1.098 1.00 0.68 H new ATOM 721 N VAL A 47 11.440 -3.438 -0.527 1.00 0.62 N ATOM 722 CA VAL A 47 11.015 -2.294 -1.331 1.00 0.72 C ATOM 723 C VAL A 47 11.337 -0.979 -0.626 1.00 0.75 C ATOM 724 O VAL A 47 11.565 0.033 -1.271 1.00 0.88 O ATOM 725 CB VAL A 47 9.504 -2.348 -1.609 1.00 0.73 C ATOM 726 CG1 VAL A 47 9.089 -1.210 -2.526 1.00 0.84 C ATOM 727 CG2 VAL A 47 9.112 -3.690 -2.206 1.00 0.76 C ATOM 0 H VAL A 47 10.688 -4.083 -0.284 1.00 0.62 H new ATOM 0 HA VAL A 47 11.560 -2.343 -2.273 1.00 0.72 H new ATOM 0 HB VAL A 47 8.979 -2.233 -0.661 1.00 0.73 H new ATOM 0 HG11 VAL A 47 8.016 -1.265 -2.711 1.00 0.84 H new ATOM 0 HG12 VAL A 47 9.327 -0.257 -2.054 1.00 0.84 H new ATOM 0 HG13 VAL A 47 9.625 -1.291 -3.472 1.00 0.84 H new ATOM 0 HG21 VAL A 47 8.038 -3.705 -2.394 1.00 0.76 H new ATOM 0 HG22 VAL A 47 9.647 -3.841 -3.144 1.00 0.76 H new ATOM 0 HG23 VAL A 47 9.369 -4.487 -1.509 1.00 0.76 H new ATOM 737 N ALA A 48 11.352 -1.042 0.701 1.00 0.68 N ATOM 738 CA ALA A 48 11.632 0.089 1.588 1.00 0.77 C ATOM 739 C ALA A 48 13.129 0.223 1.809 1.00 0.86 C ATOM 740 O ALA A 48 13.726 1.256 1.504 1.00 0.99 O ATOM 741 CB ALA A 48 10.926 -0.114 2.919 1.00 0.70 C ATOM 0 H ALA A 48 11.164 -1.907 1.208 1.00 0.68 H new ATOM 0 HA ALA A 48 11.263 1.004 1.124 1.00 0.77 H new ATOM 0 HB1 ALA A 48 11.137 0.730 3.575 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.851 -0.185 2.754 1.00 0.70 H new ATOM 0 HB3 ALA A 48 11.283 -1.033 3.384 1.00 0.70 H new ATOM 747 N LYS A 49 13.732 -0.835 2.344 1.00 0.81 N ATOM 748 CA LYS A 49 15.165 -0.851 2.580 1.00 0.92 C ATOM 749 C LYS A 49 15.887 -0.573 1.270 1.00 0.98 C ATOM 750 O LYS A 49 16.997 -0.043 1.250 1.00 1.11 O ATOM 751 CB LYS A 49 15.602 -2.205 3.149 1.00 0.90 C ATOM 752 CG LYS A 49 17.098 -2.306 3.402 1.00 1.34 C ATOM 753 CD LYS A 49 17.476 -3.661 3.981 1.00 2.07 C ATOM 754 CE LYS A 49 16.779 -3.914 5.308 1.00 2.67 C ATOM 755 NZ LYS A 49 17.109 -2.870 6.317 1.00 3.35 N ATOM 0 H LYS A 49 13.248 -1.689 2.621 1.00 0.81 H new ATOM 0 HA LYS A 49 15.418 -0.081 3.308 1.00 0.92 H new ATOM 0 HB2 LYS A 49 15.071 -2.385 4.084 1.00 0.90 H new ATOM 0 HB3 LYS A 49 15.305 -2.993 2.457 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.637 -2.145 2.469 1.00 1.34 H new ATOM 0 HG3 LYS A 49 17.406 -1.517 4.088 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.211 -4.447 3.274 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.556 -3.710 4.121 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.700 -3.940 5.152 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.070 -4.893 5.690 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 16.771 -3.172 7.253 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.139 -2.732 6.349 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.648 -1.976 6.055 1.00 3.35 H new ATOM 769 N ASP A 50 15.242 -0.951 0.171 1.00 0.91 N ATOM 770 CA ASP A 50 15.791 -0.724 -1.151 1.00 1.00 C ATOM 771 C ASP A 50 15.308 0.620 -1.678 1.00 1.12 C ATOM 772 O ASP A 50 15.955 1.233 -2.526 1.00 1.28 O ATOM 773 CB ASP A 50 15.387 -1.846 -2.110 1.00 0.94 C ATOM 774 CG ASP A 50 16.230 -1.862 -3.370 1.00 1.38 C ATOM 775 OD1 ASP A 50 15.856 -1.172 -4.343 1.00 1.45 O ATOM 776 OD2 ASP A 50 17.264 -2.562 -3.383 1.00 2.00 O ATOM 0 H ASP A 50 14.335 -1.418 0.176 1.00 0.91 H new ATOM 0 HA ASP A 50 16.879 -0.716 -1.082 1.00 1.00 H new ATOM 0 HB2 ASP A 50 15.480 -2.806 -1.602 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.337 -1.729 -2.380 1.00 0.94 H new ATOM 781 N TYR A 51 14.156 1.076 -1.177 1.00 1.07 N ATOM 782 CA TYR A 51 13.618 2.355 -1.609 1.00 1.22 C ATOM 783 C TYR A 51 14.465 3.495 -1.084 1.00 1.37 C ATOM 784 O TYR A 51 15.182 4.168 -1.824 1.00 1.51 O ATOM 785 CB TYR A 51 12.191 2.594 -1.129 1.00 1.20 C ATOM 786 CG TYR A 51 11.148 2.513 -2.222 1.00 1.26 C ATOM 787 CD1 TYR A 51 11.425 2.960 -3.507 1.00 1.68 C ATOM 788 CD2 TYR A 51 9.891 1.975 -1.973 1.00 1.11 C ATOM 789 CE1 TYR A 51 10.479 2.876 -4.511 1.00 1.87 C ATOM 790 CE2 TYR A 51 8.939 1.890 -2.971 1.00 1.18 C ATOM 791 CZ TYR A 51 9.221 2.387 -4.226 1.00 1.57 C ATOM 792 OH TYR A 51 8.295 2.256 -5.236 1.00 1.77 O ATOM 0 H TYR A 51 13.592 0.584 -0.484 1.00 1.07 H new ATOM 0 HA TYR A 51 13.625 2.321 -2.698 1.00 1.22 H new ATOM 0 HB2 TYR A 51 11.951 1.861 -0.358 1.00 1.20 H new ATOM 0 HB3 TYR A 51 12.136 3.577 -0.662 1.00 1.20 H new ATOM 0 HD1 TYR A 51 12.396 3.380 -3.726 1.00 1.68 H new ATOM 0 HD2 TYR A 51 9.654 1.617 -0.982 1.00 1.11 H new ATOM 0 HE1 TYR A 51 10.724 3.192 -5.514 1.00 1.87 H new ATOM 0 HE2 TYR A 51 7.980 1.437 -2.769 1.00 1.18 H new ATOM 0 HH TYR A 51 7.460 1.897 -4.870 1.00 1.77 H new ATOM 802 N GLU A 52 14.355 3.690 0.226 1.00 1.35 N ATOM 803 CA GLU A 52 15.049 4.758 0.912 1.00 1.51 C ATOM 804 C GLU A 52 16.498 4.393 1.207 1.00 1.55 C ATOM 805 O GLU A 52 17.411 5.187 0.977 1.00 1.70 O ATOM 806 CB GLU A 52 14.323 5.098 2.216 1.00 1.52 C ATOM 807 CG GLU A 52 14.194 3.922 3.169 1.00 1.43 C ATOM 808 CD GLU A 52 13.511 4.297 4.470 1.00 1.44 C ATOM 809 OE1 GLU A 52 14.212 4.743 5.404 1.00 1.77 O ATOM 810 OE2 GLU A 52 12.273 4.147 4.557 1.00 1.20 O ATOM 0 H GLU A 52 13.781 3.108 0.836 1.00 1.35 H new ATOM 0 HA GLU A 52 15.052 5.627 0.255 1.00 1.51 H new ATOM 0 HB2 GLU A 52 14.857 5.905 2.719 1.00 1.52 H new ATOM 0 HB3 GLU A 52 13.327 5.473 1.980 1.00 1.52 H new ATOM 0 HG2 GLU A 52 13.630 3.126 2.683 1.00 1.43 H new ATOM 0 HG3 GLU A 52 15.185 3.524 3.385 1.00 1.43 H new ATOM 817 N ASP A 53 16.701 3.184 1.714 1.00 1.43 N ATOM 818 CA ASP A 53 18.033 2.712 2.064 1.00 1.48 C ATOM 819 C ASP A 53 18.784 2.192 0.841 1.00 1.47 C ATOM 820 O ASP A 53 20.015 2.182 0.819 1.00 1.59 O ATOM 821 CB ASP A 53 17.924 1.620 3.127 1.00 1.40 C ATOM 822 CG ASP A 53 18.073 2.166 4.535 1.00 1.76 C ATOM 823 OD1 ASP A 53 17.131 2.829 5.017 1.00 2.30 O ATOM 824 OD2 ASP A 53 19.133 1.933 5.153 1.00 1.84 O ATOM 0 H ASP A 53 15.956 2.510 1.892 1.00 1.43 H new ATOM 0 HA ASP A 53 18.601 3.553 2.462 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.959 1.121 3.034 1.00 1.40 H new ATOM 0 HB3 ASP A 53 18.691 0.866 2.950 1.00 1.40 H new ATOM 829 N GLY A 54 18.043 1.764 -0.174 1.00 1.36 N ATOM 830 CA GLY A 54 18.670 1.257 -1.380 1.00 1.37 C ATOM 831 C GLY A 54 19.156 2.368 -2.287 1.00 1.49 C ATOM 832 O GLY A 54 20.325 2.393 -2.675 1.00 1.61 O ATOM 0 H GLY A 54 17.023 1.759 -0.184 1.00 1.36 H new ATOM 0 HA2 GLY A 54 19.511 0.619 -1.109 1.00 1.37 H new ATOM 0 HA3 GLY A 54 17.959 0.634 -1.922 1.00 1.37 H new