USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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+ -159:sc= -0.127 (180deg=-0.51) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -1.31 (180deg=-1.36) USER MOD Single : A 21 LYS NZ :NH3+ -120:sc= 1.2 (180deg=-0.814) USER MOD Single : A 25 TYR OH : rot 180:sc= -2.16! USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= 0.916 (180deg=0.742) USER MOD Single : A 35 CYS SG : rot 27:sc= 0.057 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=-0.014) USER MOD Single : A 49 LYS NZ :NH3+ -165:sc= -0.127 (180deg=-0.522) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.785 3.954 -0.303 1.00 0.41 N ATOM 55 CA PHE A 5 4.689 3.070 0.080 1.00 0.40 C ATOM 56 C PHE A 5 3.781 2.852 -1.131 1.00 0.40 C ATOM 57 O PHE A 5 4.184 3.126 -2.262 1.00 0.65 O ATOM 58 CB PHE A 5 3.891 3.648 1.262 1.00 0.52 C ATOM 59 CG PHE A 5 4.649 4.649 2.091 1.00 0.85 C ATOM 60 CD1 PHE A 5 5.813 4.285 2.747 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.196 5.953 2.211 1.00 1.24 C ATOM 62 CE1 PHE A 5 6.510 5.202 3.511 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.890 6.875 2.973 1.00 1.82 C ATOM 64 CZ PHE A 5 6.048 6.499 3.623 1.00 1.82 C ATOM 0 HA PHE A 5 5.100 2.115 0.406 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.987 4.122 0.878 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.572 2.828 1.905 1.00 0.52 H new ATOM 0 HD1 PHE A 5 6.180 3.273 2.661 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.291 6.253 1.704 1.00 1.24 H new ATOM 0 HE1 PHE A 5 7.415 4.905 4.020 1.00 2.16 H new ATOM 0 HE2 PHE A 5 4.526 7.888 3.059 1.00 1.82 H new ATOM 0 HZ PHE A 5 6.592 7.218 4.218 1.00 1.82 H new ATOM 74 N GLU A 6 2.563 2.365 -0.912 1.00 0.26 N ATOM 75 CA GLU A 6 1.648 2.117 -2.024 1.00 0.29 C ATOM 76 C GLU A 6 0.191 2.253 -1.599 1.00 0.27 C ATOM 77 O GLU A 6 -0.192 1.816 -0.514 1.00 0.32 O ATOM 78 CB GLU A 6 1.898 0.720 -2.600 1.00 0.35 C ATOM 79 CG GLU A 6 0.861 0.277 -3.619 1.00 1.04 C ATOM 80 CD GLU A 6 -0.227 -0.579 -3.002 1.00 1.84 C ATOM 81 OE1 GLU A 6 -1.030 -0.042 -2.213 1.00 2.36 O ATOM 82 OE2 GLU A 6 -0.276 -1.789 -3.309 1.00 2.41 O ATOM 0 H GLU A 6 2.190 2.137 0.010 1.00 0.26 H new ATOM 0 HA GLU A 6 1.840 2.869 -2.789 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.883 0.702 -3.067 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.920 -0.000 -1.782 1.00 0.35 H new ATOM 0 HG2 GLU A 6 0.410 1.156 -4.080 1.00 1.04 H new ATOM 0 HG3 GLU A 6 1.353 -0.283 -4.414 1.00 1.04 H new ATOM 89 N TYR A 7 -0.624 2.859 -2.462 1.00 0.26 N ATOM 90 CA TYR A 7 -2.031 3.026 -2.177 1.00 0.26 C ATOM 91 C TYR A 7 -2.837 1.857 -2.719 1.00 0.24 C ATOM 92 O TYR A 7 -3.035 1.725 -3.927 1.00 0.32 O ATOM 93 CB TYR A 7 -2.547 4.349 -2.740 1.00 0.31 C ATOM 94 CG TYR A 7 -2.327 4.545 -4.224 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.257 4.085 -5.148 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.204 5.212 -4.700 1.00 1.25 C ATOM 97 CE1 TYR A 7 -3.074 4.281 -6.504 1.00 1.70 C ATOM 98 CE2 TYR A 7 -1.013 5.410 -6.054 1.00 1.45 C ATOM 99 CZ TYR A 7 -1.950 4.943 -6.951 1.00 1.28 C ATOM 100 OH TYR A 7 -1.767 5.142 -8.300 1.00 1.73 O ATOM 0 H TYR A 7 -0.326 3.239 -3.360 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.155 3.048 -1.094 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.615 4.422 -2.534 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.063 5.167 -2.206 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -4.138 3.565 -4.801 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -0.469 5.581 -4.000 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -3.807 3.918 -7.209 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -0.134 5.928 -6.408 1.00 1.45 H new ATOM 0 HH TYR A 7 -0.927 5.625 -8.448 1.00 1.73 H new ATOM 110 N ALA A 8 -3.292 1.004 -1.809 1.00 0.23 N ATOM 111 CA ALA A 8 -4.087 -0.153 -2.183 1.00 0.26 C ATOM 112 C ALA A 8 -5.552 0.243 -2.209 1.00 0.28 C ATOM 113 O ALA A 8 -6.377 -0.306 -1.478 1.00 0.38 O ATOM 114 CB ALA A 8 -3.853 -1.289 -1.202 1.00 0.35 C ATOM 0 H ALA A 8 -3.122 1.094 -0.807 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.792 -0.499 -3.174 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.454 -2.150 -1.493 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.798 -1.564 -1.208 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.138 -0.969 -0.200 1.00 0.35 H new ATOM 120 N GLU A 9 -5.859 1.203 -3.069 1.00 0.25 N ATOM 121 CA GLU A 9 -7.194 1.741 -3.187 1.00 0.32 C ATOM 122 C GLU A 9 -7.830 1.458 -4.518 1.00 0.33 C ATOM 123 O GLU A 9 -7.171 1.333 -5.549 1.00 0.44 O ATOM 124 CB GLU A 9 -7.120 3.235 -2.876 1.00 0.41 C ATOM 125 CG GLU A 9 -7.896 4.152 -3.794 1.00 0.36 C ATOM 126 CD GLU A 9 -7.293 4.247 -5.184 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.285 4.965 -5.344 1.00 2.80 O ATOM 128 OE2 GLU A 9 -7.831 3.604 -6.110 1.00 2.65 O ATOM 0 H GLU A 9 -5.183 1.628 -3.704 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.849 1.244 -2.471 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.476 3.390 -1.858 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.073 3.537 -2.897 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.923 3.795 -3.873 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.938 5.148 -3.353 1.00 0.36 H new ATOM 135 N VAL A 10 -9.141 1.360 -4.457 1.00 0.24 N ATOM 136 CA VAL A 10 -9.930 1.108 -5.618 1.00 0.27 C ATOM 137 C VAL A 10 -10.314 2.435 -6.261 1.00 0.27 C ATOM 138 O VAL A 10 -10.381 2.561 -7.484 1.00 0.35 O ATOM 139 CB VAL A 10 -11.167 0.281 -5.270 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.991 0.006 -6.513 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.756 -1.023 -4.608 1.00 0.31 C ATOM 0 H VAL A 10 -9.679 1.455 -3.595 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.346 0.526 -6.331 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.780 0.850 -4.571 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.868 -0.584 -6.245 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.310 0.950 -6.954 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.388 -0.546 -7.234 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.646 -1.604 -4.365 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.125 -1.594 -5.289 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.202 -0.808 -3.694 1.00 0.31 H new ATOM 151 N ASP A 11 -10.574 3.421 -5.404 1.00 0.23 N ATOM 152 CA ASP A 11 -10.902 4.780 -5.842 1.00 0.26 C ATOM 153 C ASP A 11 -10.326 5.837 -4.887 1.00 0.24 C ATOM 154 O ASP A 11 -9.940 6.921 -5.324 1.00 0.28 O ATOM 155 CB ASP A 11 -12.419 4.963 -5.973 1.00 0.31 C ATOM 156 CG ASP A 11 -9.978 6.998 -10.197 1.00 1.76 C ATOM 157 OD1 ASP A 11 -10.837 7.455 -9.412 1.00 2.19 O ATOM 158 OD2 ASP A 11 -10.080 7.070 -11.440 1.00 2.09 O ATOM 0 H ASP A 11 -10.564 3.303 -4.391 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.444 4.921 -6.821 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -13.051 4.084 -6.097 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.935 5.632 -5.284 1.00 0.31 H new ATOM 163 N GLU A 12 -10.264 5.527 -3.590 1.00 0.21 N ATOM 164 CA GLU A 12 -9.748 6.481 -2.604 1.00 0.23 C ATOM 165 C GLU A 12 -9.149 5.781 -1.384 1.00 0.23 C ATOM 166 O GLU A 12 -9.450 4.622 -1.111 1.00 0.29 O ATOM 167 CB GLU A 12 -10.858 7.432 -2.160 1.00 0.26 C ATOM 168 CG GLU A 12 -11.273 8.427 -3.231 1.00 0.31 C ATOM 169 CD GLU A 12 -12.314 9.413 -2.739 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.923 10.474 -2.209 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.520 9.124 -2.882 1.00 2.18 O ATOM 0 H GLU A 12 -10.561 4.632 -3.200 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.950 7.046 -3.087 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.728 6.847 -1.863 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.525 7.979 -1.278 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.394 8.973 -3.574 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.668 7.886 -4.091 1.00 0.31 H new ATOM 178 N ILE A 13 -8.292 6.501 -0.659 1.00 0.22 N ATOM 179 CA ILE A 13 -7.662 5.978 0.557 1.00 0.22 C ATOM 180 C ILE A 13 -7.862 6.981 1.699 1.00 0.27 C ATOM 181 O ILE A 13 -8.648 7.922 1.579 1.00 0.34 O ATOM 182 CB ILE A 13 -6.138 5.703 0.371 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.352 7.011 0.299 1.00 0.28 C ATOM 184 CG2 ILE A 13 -5.896 4.919 -0.900 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.701 7.826 -0.927 1.00 0.34 C ATOM 0 H ILE A 13 -8.016 7.454 -0.894 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.138 5.025 0.790 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.799 5.127 1.232 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.551 7.601 1.193 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.285 6.791 0.294 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.828 4.735 -1.016 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.425 3.967 -0.847 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.261 5.489 -1.754 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -5.116 8.745 -0.931 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.476 7.249 -1.824 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.763 8.072 -0.910 1.00 0.34 H new ATOM 197 N VAL A 14 -7.149 6.776 2.798 1.00 0.25 N ATOM 198 CA VAL A 14 -7.237 7.658 3.955 1.00 0.30 C ATOM 199 C VAL A 14 -5.919 7.648 4.709 1.00 0.27 C ATOM 200 O VAL A 14 -5.262 8.678 4.859 1.00 0.30 O ATOM 201 CB VAL A 14 -8.375 7.240 4.908 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.413 8.143 6.133 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.710 7.265 4.180 1.00 0.67 C ATOM 0 H VAL A 14 -6.498 6.000 2.913 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.454 8.662 3.590 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.184 6.221 5.246 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.223 7.830 6.791 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.465 8.073 6.666 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.578 9.174 5.820 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.504 6.968 4.865 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.906 8.273 3.813 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.679 6.573 3.339 1.00 0.67 H new ATOM 213 N GLU A 15 -5.546 6.470 5.182 1.00 0.28 N ATOM 214 CA GLU A 15 -4.294 6.299 5.905 1.00 0.27 C ATOM 215 C GLU A 15 -3.191 5.896 4.935 1.00 0.26 C ATOM 216 O GLU A 15 -3.439 5.190 3.970 1.00 0.48 O ATOM 217 CB GLU A 15 -4.445 5.241 7.000 1.00 0.32 C ATOM 218 CG GLU A 15 -5.389 5.653 8.118 1.00 1.30 C ATOM 219 CD GLU A 15 -4.950 6.928 8.810 1.00 1.98 C ATOM 220 OE1 GLU A 15 -4.107 6.845 9.729 1.00 2.07 O ATOM 221 OE2 GLU A 15 -5.448 8.010 8.434 1.00 2.96 O ATOM 0 H GLU A 15 -6.093 5.615 5.078 1.00 0.28 H new ATOM 0 HA GLU A 15 -4.029 7.245 6.377 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.808 4.316 6.552 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.464 5.027 7.424 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -6.391 5.791 7.711 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -5.451 4.849 8.851 1.00 1.30 H new ATOM 228 N LYS A 16 -1.986 6.383 5.164 1.00 0.20 N ATOM 229 CA LYS A 16 -0.859 6.048 4.295 1.00 0.23 C ATOM 230 C LYS A 16 0.468 6.124 5.052 1.00 0.25 C ATOM 231 O LYS A 16 1.071 7.194 5.140 1.00 0.35 O ATOM 232 CB LYS A 16 -0.826 7.001 3.101 1.00 0.32 C ATOM 233 CG LYS A 16 -0.935 8.466 3.489 1.00 0.41 C ATOM 234 CD LYS A 16 -0.901 9.368 2.267 1.00 0.50 C ATOM 235 CE LYS A 16 -1.255 10.802 2.624 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.641 10.916 3.158 1.00 2.13 N ATOM 0 H LYS A 16 -1.757 7.008 5.937 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.993 5.024 3.946 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.102 6.848 2.550 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.643 6.751 2.425 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.862 8.630 4.038 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.116 8.728 4.159 1.00 0.41 H new ATOM 0 HD2 LYS A 16 0.092 9.338 1.819 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.600 8.995 1.518 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.549 11.177 3.365 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -1.154 11.432 1.740 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -2.973 11.896 3.056 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -3.271 10.281 2.627 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.649 10.650 4.163 1.00 2.13 H new ATOM 250 N ARG A 17 0.931 5.002 5.598 1.00 0.22 N ATOM 251 CA ARG A 17 2.183 5.007 6.355 1.00 0.31 C ATOM 252 C ARG A 17 2.828 3.629 6.361 1.00 0.30 C ATOM 253 O ARG A 17 2.577 2.835 7.268 1.00 0.33 O ATOM 254 CB ARG A 17 1.929 5.469 7.790 1.00 0.41 C ATOM 255 CG ARG A 17 3.179 5.953 8.510 1.00 1.20 C ATOM 256 CD ARG A 17 4.210 4.844 8.660 1.00 1.68 C ATOM 257 NE ARG A 17 5.319 5.240 9.522 1.00 2.30 N ATOM 258 CZ ARG A 17 6.341 4.445 9.817 1.00 3.07 C ATOM 259 NH1 ARG A 17 6.392 3.215 9.322 1.00 3.46 N ATOM 260 NH2 ARG A 17 7.317 4.877 10.604 1.00 3.83 N ATOM 0 H ARG A 17 0.470 4.094 5.534 1.00 0.22 H new ATOM 0 HA ARG A 17 2.867 5.702 5.868 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.194 6.273 7.778 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.492 4.646 8.355 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.617 6.785 7.958 1.00 1.20 H new ATOM 0 HG3 ARG A 17 2.907 6.332 9.495 1.00 1.20 H new ATOM 0 HD2 ARG A 17 3.730 3.956 9.072 1.00 1.68 H new ATOM 0 HD3 ARG A 17 4.594 4.571 7.677 1.00 1.68 H new ATOM 0 HE ARG A 17 5.309 6.179 9.920 1.00 2.30 H new ATOM 0 HH11 ARG A 17 5.645 2.879 8.714 1.00 3.46 H new ATOM 0 HH12 ARG A 17 7.178 2.606 9.550 1.00 3.46 H new ATOM 0 HH21 ARG A 17 7.284 5.823 10.985 1.00 3.83 H new ATOM 0 HH22 ARG A 17 8.100 4.264 10.828 1.00 3.83 H new ATOM 274 N GLY A 18 3.660 3.331 5.369 1.00 0.29 N ATOM 275 CA GLY A 18 4.279 2.025 5.346 1.00 0.28 C ATOM 276 C GLY A 18 5.637 1.966 4.684 1.00 0.32 C ATOM 277 O GLY A 18 6.490 2.831 4.882 1.00 0.41 O ATOM 0 H GLY A 18 3.910 3.954 4.601 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.377 1.669 6.372 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.612 1.334 4.831 1.00 0.28 H new ATOM 281 N LYS A 19 5.818 0.909 3.901 1.00 0.30 N ATOM 282 CA LYS A 19 7.059 0.644 3.194 1.00 0.36 C ATOM 283 C LYS A 19 6.889 0.880 1.694 1.00 0.45 C ATOM 284 O LYS A 19 7.131 1.975 1.187 1.00 0.76 O ATOM 285 CB LYS A 19 7.460 -0.800 3.483 1.00 0.29 C ATOM 286 CG LYS A 19 8.061 -1.011 4.861 1.00 0.37 C ATOM 287 CD LYS A 19 8.193 -2.490 5.179 1.00 0.33 C ATOM 288 CE LYS A 19 8.812 -2.713 6.551 1.00 0.51 C ATOM 289 NZ LYS A 19 8.910 -4.160 6.887 1.00 1.13 N ATOM 0 H LYS A 19 5.097 0.206 3.739 1.00 0.30 H new ATOM 0 HA LYS A 19 7.841 1.322 3.534 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.582 -1.438 3.380 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.179 -1.124 2.731 1.00 0.29 H new ATOM 0 HG2 LYS A 19 9.041 -0.536 4.910 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.435 -0.529 5.612 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.210 -2.960 5.141 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.807 -2.973 4.419 1.00 0.33 H new ATOM 0 HE2 LYS A 19 9.806 -2.266 6.578 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.213 -2.205 7.307 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.499 -4.280 7.735 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 7.959 -4.539 7.069 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.340 -4.673 6.091 1.00 1.13 H new ATOM 303 N GLY A 20 6.480 -0.168 1.004 1.00 0.47 N ATOM 304 CA GLY A 20 6.221 -0.121 -0.407 1.00 0.51 C ATOM 305 C GLY A 20 4.890 -0.762 -0.653 1.00 0.42 C ATOM 306 O GLY A 20 4.054 -0.267 -1.402 1.00 0.48 O ATOM 0 H GLY A 20 6.319 -1.085 1.422 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.219 0.910 -0.760 1.00 0.51 H new ATOM 0 HA3 GLY A 20 7.004 -0.644 -0.956 1.00 0.51 H new ATOM 310 N LYS A 21 4.725 -1.893 0.010 1.00 0.33 N ATOM 311 CA LYS A 21 3.494 -2.655 -0.025 1.00 0.33 C ATOM 312 C LYS A 21 3.048 -3.033 1.398 1.00 0.27 C ATOM 313 O LYS A 21 1.951 -3.554 1.583 1.00 0.32 O ATOM 314 CB LYS A 21 3.667 -3.907 -0.885 1.00 0.46 C ATOM 315 CG LYS A 21 3.202 -3.728 -2.323 1.00 0.88 C ATOM 316 CD LYS A 21 1.746 -3.289 -2.399 1.00 1.58 C ATOM 317 CE LYS A 21 0.843 -4.171 -1.547 1.00 2.52 C ATOM 318 NZ LYS A 21 -0.551 -3.652 -1.493 1.00 3.41 N ATOM 0 H LYS A 21 5.450 -2.310 0.593 1.00 0.33 H new ATOM 0 HA LYS A 21 2.717 -2.034 -0.471 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.718 -4.195 -0.885 1.00 0.46 H new ATOM 0 HB3 LYS A 21 3.112 -4.728 -0.432 1.00 0.46 H new ATOM 0 HG2 LYS A 21 3.831 -2.988 -2.818 1.00 0.88 H new ATOM 0 HG3 LYS A 21 3.327 -4.666 -2.864 1.00 0.88 H new ATOM 0 HD2 LYS A 21 1.661 -2.254 -2.067 1.00 1.58 H new ATOM 0 HD3 LYS A 21 1.411 -3.320 -3.436 1.00 1.58 H new ATOM 0 HE2 LYS A 21 0.838 -5.183 -1.952 1.00 2.52 H new ATOM 0 HE3 LYS A 21 1.246 -4.234 -0.536 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 -0.807 -3.446 -0.506 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 -0.619 -2.781 -2.057 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 -1.202 -4.366 -1.878 1.00 3.41 H new ATOM 332 N ASP A 22 3.889 -2.737 2.405 1.00 0.21 N ATOM 333 CA ASP A 22 3.577 -3.050 3.791 1.00 0.23 C ATOM 334 C ASP A 22 2.821 -1.915 4.457 1.00 0.21 C ATOM 335 O ASP A 22 2.664 -1.885 5.677 1.00 0.26 O ATOM 336 CB ASP A 22 4.849 -3.327 4.579 1.00 0.26 C ATOM 337 CG ASP A 22 4.567 -3.793 5.993 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.384 -5.013 6.192 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.529 -2.938 6.904 1.00 1.22 O ATOM 0 H ASP A 22 4.791 -2.280 2.273 1.00 0.21 H new ATOM 0 HA ASP A 22 2.948 -3.940 3.787 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.436 -4.085 4.060 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.456 -2.422 4.613 1.00 0.26 H new ATOM 344 N VAL A 23 2.367 -0.986 3.648 1.00 0.17 N ATOM 345 CA VAL A 23 1.627 0.154 4.126 1.00 0.18 C ATOM 346 C VAL A 23 0.140 -0.133 4.212 1.00 0.16 C ATOM 347 O VAL A 23 -0.385 -0.999 3.512 1.00 0.18 O ATOM 348 CB VAL A 23 1.845 1.339 3.187 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.276 1.033 1.807 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.235 2.596 3.771 1.00 0.23 C ATOM 0 H VAL A 23 2.502 -1.002 2.637 1.00 0.17 H new ATOM 0 HA VAL A 23 1.991 0.384 5.127 1.00 0.18 H new ATOM 0 HB VAL A 23 2.916 1.510 3.077 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.439 1.887 1.149 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.775 0.156 1.394 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.207 0.837 1.889 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.399 3.431 3.090 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.164 2.449 3.913 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.702 2.815 4.731 1.00 0.23 H new ATOM 360 N GLU A 24 -0.534 0.633 5.047 1.00 0.18 N ATOM 361 CA GLU A 24 -1.964 0.474 5.240 1.00 0.22 C ATOM 362 C GLU A 24 -2.713 1.644 4.618 1.00 0.24 C ATOM 363 O GLU A 24 -2.659 2.768 5.117 1.00 0.48 O ATOM 364 CB GLU A 24 -2.301 0.370 6.725 1.00 0.34 C ATOM 365 CG GLU A 24 -1.683 1.473 7.570 1.00 0.45 C ATOM 366 CD GLU A 24 -2.104 1.397 9.025 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.507 0.595 9.774 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.031 2.138 9.414 1.00 1.22 O ATOM 0 H GLU A 24 -0.113 1.375 5.606 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.274 -0.448 4.749 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.384 0.396 6.846 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -1.961 -0.596 7.099 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.597 1.410 7.506 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -1.970 2.442 7.162 1.00 0.45 H new ATOM 375 N TYR A 25 -3.409 1.371 3.528 1.00 0.18 N ATOM 376 CA TYR A 25 -4.165 2.385 2.825 1.00 0.22 C ATOM 377 C TYR A 25 -5.639 2.037 2.811 1.00 0.30 C ATOM 378 O TYR A 25 -6.002 0.868 2.860 1.00 0.65 O ATOM 379 CB TYR A 25 -3.675 2.497 1.386 1.00 0.23 C ATOM 380 CG TYR A 25 -2.540 3.477 1.186 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.260 3.176 1.632 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.746 4.705 0.578 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.217 4.067 1.477 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.706 5.606 0.420 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.460 5.277 0.767 1.00 0.25 C ATOM 386 OH TYR A 25 0.590 6.176 0.721 1.00 0.30 O ATOM 0 H TYR A 25 -3.464 0.443 3.109 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.022 3.334 3.342 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.352 1.512 1.047 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.511 2.794 0.753 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.077 2.225 2.110 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.732 4.963 0.222 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.760 3.851 1.884 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.906 6.586 0.011 1.00 0.25 H new ATOM 0 HH TYR A 25 0.320 6.968 0.212 1.00 0.30 H new ATOM 396 N LEU A 26 -6.486 3.046 2.724 1.00 0.19 N ATOM 397 CA LEU A 26 -7.914 2.813 2.670 1.00 0.19 C ATOM 398 C LEU A 26 -8.321 2.609 1.228 1.00 0.17 C ATOM 399 O LEU A 26 -7.622 3.026 0.313 1.00 0.17 O ATOM 400 CB LEU A 26 -8.686 3.990 3.265 1.00 0.20 C ATOM 401 CG LEU A 26 -10.187 3.994 2.956 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.975 4.634 4.084 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.468 4.700 1.637 1.00 0.96 C ATOM 0 H LEU A 26 -6.211 4.028 2.690 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.150 1.926 3.257 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.552 3.985 4.347 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.250 4.918 2.894 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.511 2.957 2.864 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -12.037 4.623 3.838 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.810 4.075 5.005 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.645 5.664 4.220 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.540 4.690 1.440 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.120 5.731 1.695 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -9.946 4.185 0.830 1.00 0.96 H new ATOM 415 N VAL A 27 -9.435 1.946 1.016 1.00 0.18 N ATOM 416 CA VAL A 27 -9.892 1.709 -0.334 1.00 0.18 C ATOM 417 C VAL A 27 -11.402 1.868 -0.464 1.00 0.18 C ATOM 418 O VAL A 27 -12.169 0.959 -0.146 1.00 0.22 O ATOM 419 CB VAL A 27 -9.405 0.320 -0.856 1.00 0.24 C ATOM 420 CG1 VAL A 27 -9.031 -0.599 0.298 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.410 -0.373 -1.778 1.00 0.36 C ATOM 0 H VAL A 27 -10.034 1.566 1.749 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.445 2.474 -0.968 1.00 0.18 H new ATOM 0 HB VAL A 27 -8.519 0.525 -1.456 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.696 -1.559 -0.095 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -8.229 -0.145 0.880 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -9.900 -0.753 0.937 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.005 -1.332 -2.102 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.344 -0.536 -1.241 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -10.598 0.255 -2.649 1.00 0.36 H new ATOM 431 N ARG A 28 -11.815 3.039 -0.922 1.00 0.16 N ATOM 432 CA ARG A 28 -13.219 3.304 -1.150 1.00 0.18 C ATOM 433 C ARG A 28 -13.599 2.667 -2.459 1.00 0.16 C ATOM 434 O ARG A 28 -13.625 3.326 -3.496 1.00 0.20 O ATOM 435 CB ARG A 28 -13.502 4.800 -1.192 1.00 0.21 C ATOM 436 CG ARG A 28 -14.922 5.170 -0.791 1.00 1.14 C ATOM 437 CD ARG A 28 -15.118 6.678 -0.774 1.00 1.22 C ATOM 438 NE ARG A 28 -16.477 7.056 -0.395 1.00 1.99 N ATOM 439 CZ ARG A 28 -16.936 8.303 -0.452 1.00 2.29 C ATOM 440 NH1 ARG A 28 -16.149 9.282 -0.878 1.00 2.04 N ATOM 441 NH2 ARG A 28 -18.183 8.573 -0.089 1.00 3.27 N ATOM 0 H ARG A 28 -11.195 3.818 -1.142 1.00 0.16 H new ATOM 0 HA ARG A 28 -13.807 2.889 -0.332 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -12.803 5.311 -0.530 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -13.312 5.168 -2.200 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -15.628 4.718 -1.487 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -15.141 4.762 0.196 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -14.411 7.126 -0.076 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.892 7.083 -1.761 1.00 1.22 H new ATOM 0 HE ARG A 28 -17.108 6.324 -0.069 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -15.191 9.079 -1.162 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -16.502 10.238 -0.921 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -18.794 7.823 0.235 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -18.531 9.531 -0.134 1.00 3.27 H new ATOM 455 N TRP A 29 -13.875 1.369 -2.388 1.00 0.19 N ATOM 456 CA TRP A 29 -14.241 0.556 -3.545 1.00 0.25 C ATOM 457 C TRP A 29 -14.933 1.374 -4.622 1.00 0.25 C ATOM 458 O TRP A 29 -16.145 1.570 -4.585 1.00 0.30 O ATOM 459 CB TRP A 29 -15.157 -0.572 -3.088 1.00 0.34 C ATOM 460 CG TRP A 29 -15.000 -1.836 -3.882 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.968 -2.163 -4.715 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.908 -2.942 -3.913 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.180 -3.406 -5.262 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.364 -3.905 -4.785 1.00 0.98 C ATOM 465 CE3 TRP A 29 -17.128 -3.214 -3.288 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.997 -5.116 -5.045 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.757 -4.417 -3.548 1.00 1.02 C ATOM 468 CH2 TRP A 29 -17.191 -5.355 -4.420 1.00 1.31 C ATOM 0 H TRP A 29 -13.851 0.844 -1.514 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.326 0.154 -3.980 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.959 -0.786 -2.038 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.192 -0.237 -3.155 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.111 -1.537 -4.915 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.557 -3.880 -5.916 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -17.572 -2.497 -2.614 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -15.562 -5.842 -5.716 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -18.700 -4.637 -3.071 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -17.707 -6.286 -4.603 1.00 1.31 H new ATOM 479 N LYS A 30 -14.110 1.893 -5.541 1.00 0.25 N ATOM 480 CA LYS A 30 -14.591 2.695 -6.690 1.00 0.30 C ATOM 481 C LYS A 30 -16.026 2.337 -7.098 1.00 0.36 C ATOM 482 O LYS A 30 -16.803 3.207 -7.489 1.00 0.42 O ATOM 483 CB LYS A 30 -13.669 2.501 -7.905 1.00 0.35 C ATOM 484 CG LYS A 30 -13.860 1.175 -8.633 1.00 0.69 C ATOM 485 CD LYS A 30 -12.724 0.903 -9.609 1.00 1.11 C ATOM 486 CE LYS A 30 -12.774 -0.519 -10.146 1.00 1.70 C ATOM 487 NZ LYS A 30 -14.015 -0.778 -10.928 1.00 2.46 N ATOM 0 H LYS A 30 -13.097 1.774 -5.517 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.578 3.736 -6.366 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -13.839 3.316 -8.609 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -12.633 2.575 -7.575 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -13.918 0.365 -7.906 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.808 1.188 -9.171 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.780 1.608 -10.439 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -11.769 1.071 -9.112 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -11.904 -0.699 -10.777 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -12.716 -1.222 -9.315 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.118 -1.801 -11.087 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.838 -0.425 -10.400 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -13.956 -0.289 -11.844 1.00 2.46 H new ATOM 501 N ASP A 31 -16.359 1.052 -7.020 1.00 0.39 N ATOM 502 CA ASP A 31 -17.700 0.586 -7.356 1.00 0.48 C ATOM 503 C ASP A 31 -18.332 -0.105 -6.151 1.00 0.45 C ATOM 504 O ASP A 31 -18.729 -1.268 -6.222 1.00 0.52 O ATOM 505 CB ASP A 31 -17.659 -0.369 -8.550 1.00 0.59 C ATOM 506 CG ASP A 31 -17.409 0.353 -9.861 1.00 1.31 C ATOM 507 OD1 ASP A 31 -18.333 1.038 -10.346 1.00 2.02 O ATOM 508 OD2 ASP A 31 -16.290 0.233 -10.402 1.00 1.92 O ATOM 0 H ASP A 31 -15.718 0.315 -6.727 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.306 1.450 -7.629 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.876 -1.110 -8.392 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -18.603 -0.911 -8.611 1.00 0.59 H new ATOM 513 N GLY A 32 -18.419 0.626 -5.043 1.00 0.39 N ATOM 514 CA GLY A 32 -18.988 0.080 -3.826 1.00 0.40 C ATOM 515 C GLY A 32 -19.872 1.075 -3.101 1.00 0.42 C ATOM 516 O GLY A 32 -20.580 1.862 -3.729 1.00 0.59 O ATOM 0 H GLY A 32 -18.103 1.593 -4.968 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.570 -0.809 -4.068 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.183 -0.237 -3.163 1.00 0.40 H new ATOM 520 N GLY A 33 -19.829 1.040 -1.772 1.00 0.43 N ATOM 521 CA GLY A 33 -20.633 1.950 -0.977 1.00 0.48 C ATOM 522 C GLY A 33 -19.941 2.355 0.310 1.00 0.46 C ATOM 523 O GLY A 33 -19.870 3.539 0.638 1.00 0.86 O ATOM 0 H GLY A 33 -19.251 0.397 -1.232 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.856 2.842 -1.563 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.586 1.477 -0.741 1.00 0.48 H new ATOM 527 N ASP A 34 -19.431 1.368 1.039 1.00 0.45 N ATOM 528 CA ASP A 34 -18.737 1.624 2.295 1.00 0.40 C ATOM 529 C ASP A 34 -17.236 1.768 2.065 1.00 0.38 C ATOM 530 O ASP A 34 -16.760 1.663 0.935 1.00 0.62 O ATOM 531 CB ASP A 34 -19.006 0.493 3.290 1.00 0.55 C ATOM 532 CG ASP A 34 -20.478 0.361 3.629 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.962 1.138 4.480 1.00 1.40 O ATOM 534 OD2 ASP A 34 -21.147 -0.517 3.045 1.00 2.13 O ATOM 0 H ASP A 34 -19.486 0.383 0.781 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.116 2.559 2.708 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.646 -0.448 2.873 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.440 0.674 4.204 1.00 0.55 H new ATOM 539 N CYS A 35 -16.494 2.011 3.142 1.00 0.40 N ATOM 540 CA CYS A 35 -15.048 2.172 3.049 1.00 0.44 C ATOM 541 C CYS A 35 -14.329 1.221 4.002 1.00 0.39 C ATOM 542 O CYS A 35 -14.745 1.038 5.145 1.00 0.61 O ATOM 543 CB CYS A 35 -14.656 3.616 3.360 1.00 0.72 C ATOM 544 SG CYS A 35 -15.145 4.174 5.009 1.00 1.60 S ATOM 0 H CYS A 35 -16.870 2.100 4.086 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.746 1.930 2.030 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.575 3.718 3.259 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -15.109 4.272 2.617 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.207 3.153 5.812 1.00 1.60 H new ATOM 550 N GLU A 36 -13.245 0.620 3.521 1.00 0.32 N ATOM 551 CA GLU A 36 -12.463 -0.311 4.327 1.00 0.43 C ATOM 552 C GLU A 36 -10.973 -0.004 4.208 1.00 0.34 C ATOM 553 O GLU A 36 -10.536 0.633 3.250 1.00 0.36 O ATOM 554 CB GLU A 36 -12.735 -1.751 3.890 1.00 0.63 C ATOM 555 CG GLU A 36 -12.057 -2.792 4.767 1.00 1.20 C ATOM 556 CD GLU A 36 -12.567 -2.769 6.195 1.00 1.70 C ATOM 557 OE1 GLU A 36 -11.993 -2.025 7.018 1.00 2.22 O ATOM 558 OE2 GLU A 36 -13.537 -3.497 6.490 1.00 2.27 O ATOM 0 H GLU A 36 -12.888 0.761 2.576 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.761 -0.195 5.369 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -13.811 -1.927 3.897 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.398 -1.879 2.861 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -12.220 -3.782 4.342 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -10.981 -2.618 4.766 1.00 1.20 H new ATOM 565 N TRP A 37 -10.199 -0.461 5.187 1.00 0.40 N ATOM 566 CA TRP A 37 -8.761 -0.229 5.195 1.00 0.33 C ATOM 567 C TRP A 37 -8.002 -1.427 4.636 1.00 0.35 C ATOM 568 O TRP A 37 -8.443 -2.569 4.767 1.00 0.46 O ATOM 569 CB TRP A 37 -8.282 0.063 6.617 1.00 0.38 C ATOM 570 CG TRP A 37 -8.846 1.328 7.187 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.258 2.426 6.489 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.059 1.627 8.571 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.718 3.390 7.355 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.605 2.923 8.639 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.843 0.926 9.762 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.936 3.530 9.847 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.173 1.530 10.961 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.714 2.821 10.996 1.00 0.70 C ATOM 0 H TRP A 37 -10.545 -0.994 5.985 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.560 0.632 4.558 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.555 -0.771 7.263 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.194 0.125 6.620 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.227 2.523 5.414 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -10.084 4.303 7.086 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.426 -0.070 9.745 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.353 4.526 9.876 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.011 0.997 11.886 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.961 3.266 11.949 1.00 0.70 H new ATOM 589 N VAL A 38 -6.858 -1.158 4.014 1.00 0.28 N ATOM 590 CA VAL A 38 -6.031 -2.218 3.456 1.00 0.37 C ATOM 591 C VAL A 38 -5.054 -2.726 4.509 1.00 0.36 C ATOM 592 O VAL A 38 -4.764 -2.034 5.485 1.00 0.31 O ATOM 593 CB VAL A 38 -5.247 -1.758 2.207 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.289 -2.852 1.741 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.206 -1.378 1.090 1.00 0.46 C ATOM 0 H VAL A 38 -6.485 -0.217 3.885 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.703 -3.019 3.148 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.660 -0.879 2.473 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.746 -2.509 0.860 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.581 -3.079 2.538 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.855 -3.749 1.492 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.638 -1.056 0.217 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.818 -2.241 0.827 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.850 -0.565 1.424 1.00 0.46 H new ATOM 605 N LYS A 39 -4.549 -3.933 4.303 1.00 0.46 N ATOM 606 CA LYS A 39 -3.623 -4.530 5.247 1.00 0.48 C ATOM 607 C LYS A 39 -2.212 -3.989 5.086 1.00 0.38 C ATOM 608 O LYS A 39 -1.535 -4.256 4.094 1.00 0.45 O ATOM 609 CB LYS A 39 -3.623 -6.054 5.106 1.00 0.63 C ATOM 610 CG LYS A 39 -2.846 -6.765 6.202 1.00 0.67 C ATOM 611 CD LYS A 39 -3.481 -6.549 7.566 1.00 1.09 C ATOM 612 CE LYS A 39 -4.858 -7.188 7.652 1.00 1.61 C ATOM 613 NZ LYS A 39 -5.508 -6.936 8.968 1.00 2.32 N ATOM 0 H LYS A 39 -4.765 -4.514 3.493 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.965 -4.261 6.247 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.653 -6.411 5.112 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.198 -6.321 4.139 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -2.803 -7.832 5.985 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -1.819 -6.401 6.216 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -2.836 -6.968 8.338 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -3.563 -5.480 7.765 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -5.490 -6.797 6.855 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -4.770 -8.262 7.491 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -6.444 -7.388 8.985 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.918 -7.332 9.728 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -5.616 -5.912 9.111 1.00 2.32 H new ATOM 627 N GLY A 40 -1.781 -3.225 6.084 1.00 0.32 N ATOM 628 CA GLY A 40 -0.446 -2.661 6.082 1.00 0.27 C ATOM 629 C GLY A 40 0.588 -3.587 6.698 1.00 0.28 C ATOM 630 O GLY A 40 1.504 -3.138 7.385 1.00 0.35 O ATOM 0 H GLY A 40 -2.341 -2.985 6.902 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.156 -2.431 5.057 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.454 -1.719 6.630 1.00 0.27 H new ATOM 634 N VAL A 41 0.432 -4.886 6.463 1.00 0.29 N ATOM 635 CA VAL A 41 1.371 -5.874 6.969 1.00 0.39 C ATOM 636 C VAL A 41 2.136 -6.517 5.817 1.00 0.38 C ATOM 637 O VAL A 41 2.976 -7.390 6.033 1.00 0.45 O ATOM 638 CB VAL A 41 0.663 -6.987 7.757 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.656 -7.740 8.630 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.472 -6.417 8.594 1.00 0.51 C ATOM 0 H VAL A 41 -0.340 -5.277 5.923 1.00 0.29 H new ATOM 0 HA VAL A 41 2.054 -5.347 7.636 1.00 0.39 H new ATOM 0 HB VAL A 41 0.235 -7.692 7.044 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.135 -8.524 9.180 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.426 -8.188 8.002 1.00 0.68 H new ATOM 0 HG13 VAL A 41 2.119 -7.049 9.334 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -0.959 -7.223 9.143 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.073 -5.687 9.298 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.198 -5.933 7.941 1.00 0.51 H new ATOM 650 N HIS A 42 1.833 -6.087 4.588 1.00 0.35 N ATOM 651 CA HIS A 42 2.494 -6.615 3.409 1.00 0.40 C ATOM 652 C HIS A 42 3.946 -6.210 3.419 1.00 0.36 C ATOM 653 O HIS A 42 4.376 -5.331 2.676 1.00 0.31 O ATOM 654 CB HIS A 42 1.778 -6.125 2.152 1.00 0.43 C ATOM 655 CG HIS A 42 1.060 -7.205 1.403 1.00 0.64 C ATOM 656 ND1 HIS A 42 1.306 -7.493 0.076 1.00 1.35 N ATOM 657 CD2 HIS A 42 0.086 -8.059 1.798 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.513 -8.476 -0.312 1.00 1.32 C ATOM 659 NE2 HIS A 42 -0.235 -8.837 0.714 1.00 1.17 N ATOM 0 H HIS A 42 1.131 -5.373 4.392 1.00 0.35 H new ATOM 0 HA HIS A 42 2.450 -7.704 3.413 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.062 -5.352 2.431 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.507 -5.659 1.489 1.00 0.43 H new ATOM 0 HD2 HIS A 42 -0.356 -8.117 2.782 1.00 1.27 H new ATOM 0 HE1 HIS A 42 0.482 -8.910 -1.300 1.00 1.32 H new ATOM 0 HE2 HIS A 42 -0.938 -9.575 0.703 1.00 1.17 H new ATOM 668 N VAL A 43 4.687 -6.909 4.261 1.00 0.43 N ATOM 669 CA VAL A 43 6.104 -6.657 4.470 1.00 0.44 C ATOM 670 C VAL A 43 6.939 -6.742 3.205 1.00 0.44 C ATOM 671 O VAL A 43 7.667 -7.707 2.981 1.00 0.54 O ATOM 672 CB VAL A 43 6.682 -7.615 5.527 1.00 0.55 C ATOM 673 CG1 VAL A 43 6.481 -9.065 5.110 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.155 -7.324 5.783 1.00 1.34 C ATOM 0 H VAL A 43 4.319 -7.675 4.825 1.00 0.43 H new ATOM 0 HA VAL A 43 6.163 -5.627 4.821 1.00 0.44 H new ATOM 0 HB VAL A 43 6.142 -7.451 6.459 1.00 0.55 H new ATOM 0 HG11 VAL A 43 6.897 -9.724 5.872 1.00 1.49 H new ATOM 0 HG12 VAL A 43 5.416 -9.267 4.998 1.00 1.49 H new ATOM 0 HG13 VAL A 43 6.986 -9.244 4.161 1.00 1.49 H new ATOM 0 HG21 VAL A 43 8.537 -8.016 6.534 1.00 1.34 H new ATOM 0 HG22 VAL A 43 8.716 -7.447 4.857 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.267 -6.301 6.142 1.00 1.34 H new ATOM 684 N ALA A 44 6.831 -5.707 2.386 1.00 0.36 N ATOM 685 CA ALA A 44 7.622 -5.600 1.179 1.00 0.42 C ATOM 686 C ALA A 44 8.902 -4.851 1.504 1.00 0.41 C ATOM 687 O ALA A 44 9.271 -3.888 0.832 1.00 0.45 O ATOM 688 CB ALA A 44 6.843 -4.896 0.079 1.00 0.48 C ATOM 0 H ALA A 44 6.196 -4.924 2.542 1.00 0.36 H new ATOM 0 HA ALA A 44 7.866 -6.597 0.812 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.460 -4.828 -0.817 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.938 -5.461 -0.145 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.572 -3.893 0.410 1.00 0.48 H new ATOM 694 N GLU A 45 9.574 -5.316 2.554 1.00 0.43 N ATOM 695 CA GLU A 45 10.813 -4.708 3.021 1.00 0.49 C ATOM 696 C GLU A 45 11.777 -4.511 1.867 1.00 0.53 C ATOM 697 O GLU A 45 12.669 -3.670 1.928 1.00 0.62 O ATOM 698 CB GLU A 45 11.461 -5.570 4.107 1.00 0.58 C ATOM 699 CG GLU A 45 12.033 -6.882 3.592 1.00 1.27 C ATOM 700 CD GLU A 45 10.976 -7.783 2.983 1.00 1.96 C ATOM 701 OE1 GLU A 45 10.339 -8.547 3.738 1.00 2.42 O ATOM 702 OE2 GLU A 45 10.786 -7.725 1.750 1.00 2.44 O ATOM 0 H GLU A 45 9.275 -6.122 3.102 1.00 0.43 H new ATOM 0 HA GLU A 45 10.574 -3.734 3.447 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.258 -4.999 4.583 1.00 0.58 H new ATOM 0 HB3 GLU A 45 10.720 -5.785 4.877 1.00 0.58 H new ATOM 0 HG2 GLU A 45 12.799 -6.671 2.846 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.523 -7.407 4.412 1.00 1.27 H new ATOM 709 N ASP A 46 11.607 -5.308 0.823 1.00 0.54 N ATOM 710 CA ASP A 46 12.451 -5.195 -0.357 1.00 0.62 C ATOM 711 C ASP A 46 12.204 -3.860 -1.045 1.00 0.65 C ATOM 712 O ASP A 46 13.138 -3.126 -1.342 1.00 0.75 O ATOM 713 CB ASP A 46 12.171 -6.343 -1.322 1.00 0.68 C ATOM 714 CG ASP A 46 13.117 -6.350 -2.506 1.00 1.64 C ATOM 715 OD1 ASP A 46 12.825 -5.655 -3.503 1.00 2.48 O ATOM 716 OD2 ASP A 46 14.151 -7.047 -2.438 1.00 1.96 O ATOM 0 H ASP A 46 10.896 -6.037 0.768 1.00 0.54 H new ATOM 0 HA ASP A 46 13.495 -5.248 -0.048 1.00 0.62 H new ATOM 0 HB2 ASP A 46 12.254 -7.290 -0.789 1.00 0.68 H new ATOM 0 HB3 ASP A 46 11.145 -6.269 -1.682 1.00 0.68 H new ATOM 721 N VAL A 47 10.936 -3.545 -1.277 1.00 0.62 N ATOM 722 CA VAL A 47 10.568 -2.291 -1.926 1.00 0.72 C ATOM 723 C VAL A 47 11.163 -1.103 -1.173 1.00 0.75 C ATOM 724 O VAL A 47 11.618 -0.147 -1.776 1.00 0.88 O ATOM 725 CB VAL A 47 9.039 -2.132 -2.000 1.00 0.73 C ATOM 726 CG1 VAL A 47 8.665 -0.826 -2.682 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.416 -3.314 -2.724 1.00 0.76 C ATOM 0 H VAL A 47 10.145 -4.139 -1.026 1.00 0.62 H new ATOM 0 HA VAL A 47 10.969 -2.316 -2.939 1.00 0.72 H new ATOM 0 HB VAL A 47 8.648 -2.107 -0.983 1.00 0.73 H new ATOM 0 HG11 VAL A 47 7.580 -0.735 -2.723 1.00 0.84 H new ATOM 0 HG12 VAL A 47 9.078 0.010 -2.118 1.00 0.84 H new ATOM 0 HG13 VAL A 47 9.069 -0.816 -3.694 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.334 -3.185 -2.767 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.815 -3.372 -3.737 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.651 -4.234 -2.188 1.00 0.76 H new ATOM 737 N ALA A 48 11.154 -1.225 0.152 1.00 0.68 N ATOM 738 CA ALA A 48 11.667 -0.227 1.096 1.00 0.77 C ATOM 739 C ALA A 48 13.184 -0.264 1.143 1.00 0.86 C ATOM 740 O ALA A 48 13.852 0.727 0.850 1.00 0.99 O ATOM 741 CB ALA A 48 11.103 -0.500 2.483 1.00 0.70 C ATOM 0 H ALA A 48 10.776 -2.050 0.618 1.00 0.68 H new ATOM 0 HA ALA A 48 11.355 0.763 0.762 1.00 0.77 H new ATOM 0 HB1 ALA A 48 11.485 0.242 3.184 1.00 0.70 H new ATOM 0 HB2 ALA A 48 10.015 -0.443 2.451 1.00 0.70 H new ATOM 0 HB3 ALA A 48 11.405 -1.495 2.809 1.00 0.70 H new ATOM 747 N LYS A 49 13.723 -1.420 1.516 1.00 0.81 N ATOM 748 CA LYS A 49 15.164 -1.594 1.585 1.00 0.92 C ATOM 749 C LYS A 49 15.771 -1.273 0.228 1.00 0.98 C ATOM 750 O LYS A 49 16.921 -0.851 0.125 1.00 1.11 O ATOM 751 CB LYS A 49 15.512 -3.023 2.011 1.00 0.90 C ATOM 752 CG LYS A 49 16.989 -3.232 2.303 1.00 1.34 C ATOM 753 CD LYS A 49 17.755 -3.653 1.058 1.00 2.07 C ATOM 754 CE LYS A 49 17.285 -5.004 0.545 1.00 2.67 C ATOM 755 NZ LYS A 49 17.251 -6.025 1.628 1.00 3.35 N ATOM 0 H LYS A 49 13.183 -2.246 1.774 1.00 0.81 H new ATOM 0 HA LYS A 49 15.576 -0.915 2.331 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.935 -3.278 2.900 1.00 0.90 H new ATOM 0 HB3 LYS A 49 15.205 -3.712 1.224 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.416 -2.310 2.698 1.00 1.34 H new ATOM 0 HG3 LYS A 49 17.103 -3.993 3.075 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.626 -2.902 0.279 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.820 -3.699 1.283 1.00 2.07 H new ATOM 0 HE2 LYS A 49 16.291 -4.902 0.110 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.948 -5.341 -0.252 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.176 -6.974 1.208 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.123 -5.963 2.191 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.430 -5.852 2.242 1.00 3.35 H new ATOM 769 N ASP A 50 14.982 -1.487 -0.818 1.00 0.91 N ATOM 770 CA ASP A 50 15.412 -1.194 -2.170 1.00 1.00 C ATOM 771 C ASP A 50 15.005 0.229 -2.535 1.00 1.12 C ATOM 772 O ASP A 50 15.607 0.853 -3.409 1.00 1.28 O ATOM 773 CB ASP A 50 14.807 -2.189 -3.161 1.00 0.94 C ATOM 774 CG ASP A 50 15.517 -2.178 -4.501 1.00 1.38 C ATOM 775 OD1 ASP A 50 15.111 -1.392 -5.382 1.00 1.45 O ATOM 776 OD2 ASP A 50 16.479 -2.956 -4.668 1.00 2.00 O ATOM 0 H ASP A 50 14.037 -1.865 -0.750 1.00 0.91 H new ATOM 0 HA ASP A 50 16.497 -1.285 -2.222 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.853 -3.192 -2.737 1.00 0.94 H new ATOM 0 HB3 ASP A 50 13.753 -1.954 -3.310 1.00 0.94 H new ATOM 781 N TYR A 51 13.967 0.741 -1.866 1.00 1.07 N ATOM 782 CA TYR A 51 13.509 2.093 -2.130 1.00 1.22 C ATOM 783 C TYR A 51 14.520 3.105 -1.631 1.00 1.37 C ATOM 784 O TYR A 51 15.198 3.781 -2.405 1.00 1.51 O ATOM 785 CB TYR A 51 12.174 2.410 -1.466 1.00 1.20 C ATOM 786 CG TYR A 51 11.020 2.519 -2.436 1.00 1.26 C ATOM 787 CD1 TYR A 51 11.168 3.152 -3.664 1.00 1.68 C ATOM 788 CD2 TYR A 51 9.780 1.978 -2.123 1.00 1.11 C ATOM 789 CE1 TYR A 51 10.112 3.242 -4.551 1.00 1.87 C ATOM 790 CE2 TYR A 51 8.720 2.064 -3.004 1.00 1.18 C ATOM 791 CZ TYR A 51 8.903 2.742 -4.226 1.00 1.57 C ATOM 792 OH TYR A 51 7.837 2.784 -5.096 1.00 1.77 O ATOM 0 H TYR A 51 13.440 0.242 -1.149 1.00 1.07 H new ATOM 0 HA TYR A 51 13.387 2.156 -3.211 1.00 1.22 H new ATOM 0 HB2 TYR A 51 11.949 1.634 -0.735 1.00 1.20 H new ATOM 0 HB3 TYR A 51 12.265 3.348 -0.918 1.00 1.20 H new ATOM 0 HD1 TYR A 51 12.123 3.580 -3.930 1.00 1.68 H new ATOM 0 HD2 TYR A 51 9.642 1.481 -1.174 1.00 1.11 H new ATOM 0 HE1 TYR A 51 10.256 3.716 -5.511 1.00 1.87 H new ATOM 0 HE2 TYR A 51 7.766 1.619 -2.761 1.00 1.18 H new ATOM 0 HH TYR A 51 7.054 2.371 -4.675 1.00 1.77 H new ATOM 802 N GLU A 52 14.602 3.186 -0.308 1.00 1.35 N ATOM 803 CA GLU A 52 15.486 4.123 0.355 1.00 1.51 C ATOM 804 C GLU A 52 16.911 3.589 0.442 1.00 1.55 C ATOM 805 O GLU A 52 17.871 4.287 0.117 1.00 1.70 O ATOM 806 CB GLU A 52 14.963 4.438 1.758 1.00 1.52 C ATOM 807 CG GLU A 52 15.062 3.270 2.727 1.00 1.43 C ATOM 808 CD GLU A 52 14.471 3.589 4.086 1.00 1.44 C ATOM 809 OE1 GLU A 52 15.183 4.196 4.914 1.00 1.77 O ATOM 810 OE2 GLU A 52 13.298 3.233 4.322 1.00 1.20 O ATOM 0 H GLU A 52 14.058 2.604 0.329 1.00 1.35 H new ATOM 0 HA GLU A 52 15.506 5.036 -0.241 1.00 1.51 H new ATOM 0 HB2 GLU A 52 15.522 5.282 2.163 1.00 1.52 H new ATOM 0 HB3 GLU A 52 13.921 4.750 1.686 1.00 1.52 H new ATOM 0 HG2 GLU A 52 14.547 2.407 2.304 1.00 1.43 H new ATOM 0 HG3 GLU A 52 16.108 2.990 2.847 1.00 1.43 H new ATOM 817 N ASP A 53 17.036 2.346 0.884 1.00 1.43 N ATOM 818 CA ASP A 53 18.337 1.707 1.037 1.00 1.48 C ATOM 819 C ASP A 53 18.890 1.231 -0.303 1.00 1.47 C ATOM 820 O ASP A 53 20.103 1.106 -0.472 1.00 1.59 O ATOM 821 CB ASP A 53 18.217 0.533 2.006 1.00 1.40 C ATOM 822 CG ASP A 53 18.577 0.916 3.428 1.00 1.76 C ATOM 823 OD1 ASP A 53 17.669 1.332 4.178 1.00 2.30 O ATOM 824 OD2 ASP A 53 19.766 0.797 3.792 1.00 1.84 O ATOM 0 H ASP A 53 16.246 1.755 1.145 1.00 1.43 H new ATOM 0 HA ASP A 53 19.035 2.443 1.436 1.00 1.48 H new ATOM 0 HB2 ASP A 53 17.197 0.150 1.983 1.00 1.40 H new ATOM 0 HB3 ASP A 53 18.868 -0.276 1.675 1.00 1.40 H new ATOM 829 N GLY A 54 17.999 0.967 -1.253 1.00 1.36 N ATOM 830 CA GLY A 54 18.432 0.511 -2.561 1.00 1.37 C ATOM 831 C GLY A 54 18.976 1.639 -3.412 1.00 1.49 C ATOM 832 O GLY A 54 20.108 1.574 -3.892 1.00 1.61 O ATOM 0 H GLY A 54 16.989 1.060 -1.142 1.00 1.36 H new ATOM 0 HA2 GLY A 54 19.200 -0.253 -2.441 1.00 1.37 H new ATOM 0 HA3 GLY A 54 17.593 0.042 -3.076 1.00 1.37 H new