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 Set 1.1: A 21 LYS NZ :NH3+ 173:sc= -1.05 (180deg=-1.11) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -1.61 (180deg=-1.82) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.95! USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= 0.271 (180deg=0.168) USER MOD Single : A 35 CYS SG : rot 179:sc= -0.79 USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0925 (180deg=-0.494) USER MOD Single : A 42 HIS : no HD1:sc= -3.41! C(o=-3.4!,f=-4.4!) USER MOD Single : A 49 LYS NZ :NH3+ 167:sc= -0.0202 (180deg=-0.221) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.212 3.801 0.489 1.00 0.41 N ATOM 55 CA PHE A 5 3.797 3.662 0.794 1.00 0.40 C ATOM 56 C PHE A 5 2.979 3.523 -0.493 1.00 0.40 C ATOM 57 O PHE A 5 2.949 4.435 -1.319 1.00 0.65 O ATOM 58 CB PHE A 5 3.323 4.874 1.595 1.00 0.52 C ATOM 59 CG PHE A 5 3.916 6.173 1.126 1.00 0.85 C ATOM 60 CD1 PHE A 5 4.507 7.363 0.733 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.444 5.494 2.212 1.00 1.24 C ATOM 62 CE1 PHE A 5 5.602 7.867 1.409 1.00 2.16 C ATOM 63 CE2 PHE A 5 5.539 5.993 2.894 1.00 1.82 C ATOM 64 CZ PHE A 5 5.018 8.573 0.260 1.00 1.82 C ATOM 0 HA PHE A 5 3.652 2.760 1.389 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.237 4.937 1.534 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.576 4.727 2.645 1.00 0.52 H new ATOM 0 HD1 PHE A 5 4.107 7.903 -0.112 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.995 4.564 2.530 1.00 1.24 H new ATOM 0 HE1 PHE A 5 6.338 7.795 2.196 1.00 2.16 H new ATOM 0 HE2 PHE A 5 6.186 5.762 3.728 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.724 9.216 -0.556 1.00 1.82 H new ATOM 74 N GLU A 6 2.320 2.377 -0.657 1.00 0.26 N ATOM 75 CA GLU A 6 1.513 2.116 -1.852 1.00 0.29 C ATOM 76 C GLU A 6 0.020 2.079 -1.523 1.00 0.27 C ATOM 77 O GLU A 6 -0.407 1.391 -0.601 1.00 0.32 O ATOM 78 CB GLU A 6 1.944 0.796 -2.492 1.00 0.35 C ATOM 79 CG GLU A 6 1.157 0.437 -3.741 1.00 1.04 C ATOM 80 CD GLU A 6 1.284 1.486 -4.829 1.00 1.84 C ATOM 81 OE1 GLU A 6 0.515 2.469 -4.798 1.00 2.36 O ATOM 82 OE2 GLU A 6 2.154 1.324 -5.711 1.00 2.41 O ATOM 0 H GLU A 6 2.328 1.614 0.020 1.00 0.26 H new ATOM 0 HA GLU A 6 1.678 2.932 -2.556 1.00 0.29 H new ATOM 0 HB2 GLU A 6 3.003 0.854 -2.745 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.834 -0.005 -1.761 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.506 -0.522 -4.123 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.106 0.313 -3.481 1.00 1.04 H new ATOM 89 N TYR A 7 -0.777 2.800 -2.305 1.00 0.26 N ATOM 90 CA TYR A 7 -2.211 2.864 -2.083 1.00 0.26 C ATOM 91 C TYR A 7 -2.961 1.758 -2.821 1.00 0.24 C ATOM 92 O TYR A 7 -3.058 1.775 -4.047 1.00 0.32 O ATOM 93 CB TYR A 7 -2.735 4.224 -2.543 1.00 0.31 C ATOM 94 CG TYR A 7 -2.517 4.508 -4.013 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.320 5.048 -4.468 1.00 1.25 C ATOM 96 CD2 TYR A 7 -3.513 4.244 -4.946 1.00 1.40 C ATOM 97 CE1 TYR A 7 -1.121 5.313 -5.810 1.00 1.45 C ATOM 98 CE2 TYR A 7 -3.321 4.507 -6.289 1.00 1.70 C ATOM 99 CZ TYR A 7 -2.124 5.042 -6.715 1.00 1.28 C ATOM 100 OH TYR A 7 -1.930 5.308 -8.050 1.00 1.73 O ATOM 0 H TYR A 7 -0.449 3.349 -3.100 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.385 2.726 -1.016 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.802 4.281 -2.328 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.249 5.005 -1.958 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.532 5.264 -3.761 1.00 1.25 H new ATOM 0 HD2 TYR A 7 -4.453 3.826 -4.616 1.00 1.40 H new ATOM 0 HE1 TYR A 7 -0.184 5.730 -6.148 1.00 1.45 H new ATOM 0 HE2 TYR A 7 -4.105 4.295 -7.001 1.00 1.70 H new ATOM 0 HH TYR A 7 -2.733 5.059 -8.553 1.00 1.73 H new ATOM 110 N ALA A 8 -3.486 0.791 -2.070 1.00 0.23 N ATOM 111 CA ALA A 8 -4.261 -0.290 -2.672 1.00 0.26 C ATOM 112 C ALA A 8 -5.734 0.096 -2.675 1.00 0.28 C ATOM 113 O ALA A 8 -6.576 -0.625 -2.155 1.00 0.38 O ATOM 114 CB ALA A 8 -4.049 -1.594 -1.918 1.00 0.35 C ATOM 0 H ALA A 8 -3.390 0.734 -1.056 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.925 -0.445 -3.697 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.637 -2.384 -2.385 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.993 -1.863 -1.945 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.365 -1.471 -0.882 1.00 0.35 H new ATOM 120 N GLU A 9 -6.024 1.243 -3.281 1.00 0.25 N ATOM 121 CA GLU A 9 -7.369 1.794 -3.318 1.00 0.32 C ATOM 122 C GLU A 9 -8.011 1.704 -4.684 1.00 0.33 C ATOM 123 O GLU A 9 -7.349 1.709 -5.720 1.00 0.44 O ATOM 124 CB GLU A 9 -7.282 3.236 -2.807 1.00 0.41 C ATOM 125 CG GLU A 9 -7.998 4.303 -3.624 1.00 0.36 C ATOM 126 CD GLU A 9 -7.392 4.510 -5.000 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.321 5.145 -5.088 1.00 2.80 O ATOM 128 OE2 GLU A 9 -7.992 4.038 -5.991 1.00 2.65 O ATOM 0 H GLU A 9 -5.329 1.816 -3.761 1.00 0.25 H new ATOM 0 HA GLU A 9 -8.024 1.203 -2.678 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.681 3.261 -1.793 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.229 3.509 -2.742 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -9.046 4.025 -3.734 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.974 5.246 -3.078 1.00 0.36 H new ATOM 135 N VAL A 10 -9.328 1.625 -4.645 1.00 0.24 N ATOM 136 CA VAL A 10 -10.121 1.533 -5.837 1.00 0.27 C ATOM 137 C VAL A 10 -10.495 2.921 -6.336 1.00 0.27 C ATOM 138 O VAL A 10 -10.578 3.162 -7.540 1.00 0.35 O ATOM 139 CB VAL A 10 -11.365 0.690 -5.584 1.00 0.31 C ATOM 140 CG1 VAL A 10 -12.235 0.599 -6.829 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.958 -0.694 -5.108 1.00 0.31 C ATOM 0 H VAL A 10 -9.870 1.623 -3.781 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.531 1.043 -6.612 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.958 1.173 -4.808 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -13.114 -0.009 -6.615 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.549 1.599 -7.127 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.666 0.142 -7.638 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.850 -1.294 -4.928 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.345 -1.175 -5.870 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.387 -0.607 -4.184 1.00 0.31 H new ATOM 151 N ASP A 11 -10.721 3.827 -5.396 1.00 0.23 N ATOM 152 CA ASP A 11 -11.057 5.206 -5.729 1.00 0.26 C ATOM 153 C ASP A 11 -10.392 6.203 -4.779 1.00 0.24 C ATOM 154 O ASP A 11 -9.936 7.264 -5.207 1.00 0.28 O ATOM 155 CB ASP A 11 -12.571 5.412 -5.684 1.00 0.31 C ATOM 156 CG ASP A 11 -13.527 4.208 -9.734 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.855 4.034 -10.926 1.00 2.19 O ATOM 158 OD2 ASP A 11 -14.295 4.693 -8.876 1.00 2.09 O ATOM 0 H ASP A 11 -10.678 3.633 -4.396 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.684 5.389 -6.737 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -13.059 4.791 -4.933 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.850 6.445 -5.474 1.00 0.31 H new ATOM 163 N GLU A 12 -10.332 5.863 -3.492 1.00 0.21 N ATOM 164 CA GLU A 12 -9.760 6.779 -2.498 1.00 0.23 C ATOM 165 C GLU A 12 -9.213 6.047 -1.277 1.00 0.23 C ATOM 166 O GLU A 12 -9.623 4.936 -0.973 1.00 0.29 O ATOM 167 CB GLU A 12 -10.811 7.799 -2.055 1.00 0.26 C ATOM 168 CG GLU A 12 -11.156 8.825 -3.121 1.00 0.31 C ATOM 169 CD GLU A 12 -12.171 9.843 -2.638 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.763 10.827 -1.986 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.376 9.655 -2.911 1.00 2.18 O ATOM 0 H GLU A 12 -10.666 4.976 -3.115 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.925 7.288 -2.979 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.719 7.269 -1.766 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.449 8.318 -1.168 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.248 9.341 -3.432 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.549 8.314 -4.000 1.00 0.31 H new ATOM 178 N ILE A 13 -8.299 6.705 -0.571 1.00 0.22 N ATOM 179 CA ILE A 13 -7.682 6.137 0.624 1.00 0.22 C ATOM 180 C ILE A 13 -7.814 7.124 1.784 1.00 0.27 C ATOM 181 O ILE A 13 -8.554 8.104 1.693 1.00 0.34 O ATOM 182 CB ILE A 13 -6.178 5.830 0.395 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.391 7.132 0.186 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.019 4.945 -0.822 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.661 7.779 -1.158 1.00 0.34 C ATOM 0 H ILE A 13 -7.967 7.640 -0.808 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.195 5.204 0.855 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.788 5.319 1.275 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.646 7.835 0.979 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.325 6.924 0.275 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.962 4.731 -0.981 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.559 4.011 -0.666 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.421 5.455 -1.698 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -5.076 8.694 -1.245 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.380 7.091 -1.956 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.721 8.017 -1.241 1.00 0.34 H new ATOM 197 N VAL A 14 -7.100 6.862 2.867 1.00 0.25 N ATOM 198 CA VAL A 14 -7.119 7.741 4.029 1.00 0.30 C ATOM 199 C VAL A 14 -5.792 7.656 4.768 1.00 0.27 C ATOM 200 O VAL A 14 -5.207 8.671 5.145 1.00 0.30 O ATOM 201 CB VAL A 14 -8.284 7.403 4.986 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.198 8.227 6.266 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.618 7.635 4.294 1.00 0.67 C ATOM 0 H VAL A 14 -6.498 6.045 2.967 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.271 8.760 3.672 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.207 6.350 5.257 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.030 7.969 6.921 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.257 8.014 6.773 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.246 9.288 6.020 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.430 7.393 4.979 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.695 8.680 3.994 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.686 6.998 3.412 1.00 0.67 H new ATOM 213 N GLU A 15 -5.325 6.431 4.969 1.00 0.28 N ATOM 214 CA GLU A 15 -4.057 6.198 5.645 1.00 0.27 C ATOM 215 C GLU A 15 -2.960 5.934 4.619 1.00 0.26 C ATOM 216 O GLU A 15 -3.214 5.369 3.561 1.00 0.48 O ATOM 217 CB GLU A 15 -4.178 5.011 6.604 1.00 0.32 C ATOM 218 CG GLU A 15 -5.251 5.195 7.665 1.00 1.30 C ATOM 219 CD GLU A 15 -5.403 3.979 8.557 1.00 1.98 C ATOM 220 OE1 GLU A 15 -4.614 3.842 9.515 1.00 2.07 O ATOM 221 OE2 GLU A 15 -6.314 3.164 8.299 1.00 2.96 O ATOM 0 H GLU A 15 -5.807 5.582 4.673 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.797 7.086 6.220 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.397 4.111 6.030 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.218 4.851 7.094 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -5.006 6.062 8.278 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -6.204 5.407 7.180 1.00 1.30 H new ATOM 228 N LYS A 16 -1.753 6.401 4.899 1.00 0.20 N ATOM 229 CA LYS A 16 -0.637 6.185 3.984 1.00 0.23 C ATOM 230 C LYS A 16 0.712 6.211 4.715 1.00 0.25 C ATOM 231 O LYS A 16 1.376 7.246 4.744 1.00 0.35 O ATOM 232 CB LYS A 16 -0.652 7.252 2.889 1.00 0.32 C ATOM 233 CG LYS A 16 -0.766 8.670 3.426 1.00 0.41 C ATOM 234 CD LYS A 16 -0.900 9.682 2.300 1.00 0.50 C ATOM 235 CE LYS A 16 -1.096 11.090 2.838 1.00 1.43 C ATOM 236 NZ LYS A 16 -1.285 12.082 1.745 1.00 2.13 N ATOM 0 H LYS A 16 -1.520 6.926 5.742 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.757 5.197 3.540 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.260 7.168 2.298 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.487 7.059 2.216 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.630 8.742 4.086 1.00 0.41 H new ATOM 0 HG3 LYS A 16 0.113 8.905 4.025 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -0.008 9.651 1.674 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.745 9.413 1.666 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -1.963 11.109 3.499 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -0.231 11.372 3.439 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -1.415 13.029 2.154 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -0.447 12.083 1.129 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.125 11.828 1.187 1.00 2.13 H new ATOM 250 N ARG A 17 1.122 5.088 5.305 1.00 0.22 N ATOM 251 CA ARG A 17 2.395 5.045 6.030 1.00 0.31 C ATOM 252 C ARG A 17 2.967 3.633 6.064 1.00 0.30 C ATOM 253 O ARG A 17 2.724 2.892 7.016 1.00 0.33 O ATOM 254 CB ARG A 17 2.208 5.561 7.457 1.00 0.41 C ATOM 255 CG ARG A 17 3.471 5.492 8.299 1.00 1.20 C ATOM 256 CD ARG A 17 3.217 5.951 9.725 1.00 1.68 C ATOM 257 NE ARG A 17 4.421 5.875 10.547 1.00 2.30 N ATOM 258 CZ ARG A 17 4.416 5.987 11.872 1.00 3.07 C ATOM 259 NH1 ARG A 17 3.276 6.174 12.519 1.00 3.46 N ATOM 260 NH2 ARG A 17 5.554 5.909 12.548 1.00 3.83 N ATOM 0 H ARG A 17 0.603 4.210 5.297 1.00 0.22 H new ATOM 0 HA ARG A 17 3.100 5.686 5.502 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.863 6.594 7.419 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.424 4.981 7.944 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.849 4.470 8.307 1.00 1.20 H new ATOM 0 HG3 ARG A 17 4.244 6.114 7.848 1.00 1.20 H new ATOM 0 HD2 ARG A 17 2.849 6.977 9.715 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.435 5.336 10.170 1.00 1.68 H new ATOM 0 HE ARG A 17 5.315 5.728 10.079 1.00 2.30 H new ATOM 0 HH11 ARG A 17 2.399 6.232 12.001 1.00 3.46 H new ATOM 0 HH12 ARG A 17 3.275 6.260 13.535 1.00 3.46 H new ATOM 0 HH21 ARG A 17 6.433 5.763 12.052 1.00 3.83 H new ATOM 0 HH22 ARG A 17 5.550 5.995 13.564 1.00 3.83 H new ATOM 274 N GLY A 18 3.723 3.247 5.039 1.00 0.29 N ATOM 275 CA GLY A 18 4.262 1.905 5.030 1.00 0.28 C ATOM 276 C GLY A 18 5.558 1.760 4.270 1.00 0.32 C ATOM 277 O GLY A 18 6.506 2.517 4.470 1.00 0.41 O ATOM 0 H GLY A 18 3.966 3.826 4.235 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.420 1.583 6.059 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.523 1.232 4.596 1.00 0.28 H new ATOM 281 N LYS A 19 5.583 0.747 3.412 1.00 0.30 N ATOM 282 CA LYS A 19 6.732 0.432 2.595 1.00 0.36 C ATOM 283 C LYS A 19 6.330 0.404 1.113 1.00 0.45 C ATOM 284 O LYS A 19 5.857 1.406 0.589 1.00 0.76 O ATOM 285 CB LYS A 19 7.264 -0.900 3.082 1.00 0.29 C ATOM 286 CG LYS A 19 7.991 -0.789 4.409 1.00 0.37 C ATOM 287 CD LYS A 19 7.882 -2.066 5.212 1.00 0.33 C ATOM 288 CE LYS A 19 8.779 -2.026 6.436 1.00 0.51 C ATOM 289 NZ LYS A 19 8.755 -3.312 7.183 1.00 1.13 N ATOM 0 H LYS A 19 4.793 0.118 3.268 1.00 0.30 H new ATOM 0 HA LYS A 19 7.515 1.186 2.681 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.437 -1.602 3.183 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.942 -1.312 2.334 1.00 0.29 H new ATOM 0 HG2 LYS A 19 9.041 -0.559 4.231 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.576 0.039 4.984 1.00 0.37 H new ATOM 0 HD2 LYS A 19 6.848 -2.216 5.521 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.155 -2.916 4.586 1.00 0.33 H new ATOM 0 HE2 LYS A 19 9.801 -1.803 6.130 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.460 -1.218 7.094 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.543 -3.334 7.862 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 7.854 -3.399 7.695 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 8.851 -4.103 6.515 1.00 1.13 H new ATOM 303 N GLY A 20 6.502 -0.725 0.433 1.00 0.47 N ATOM 304 CA GLY A 20 6.107 -0.810 -0.946 1.00 0.51 C ATOM 305 C GLY A 20 4.716 -1.356 -1.019 1.00 0.42 C ATOM 306 O GLY A 20 3.878 -0.913 -1.803 1.00 0.48 O ATOM 0 H GLY A 20 6.908 -1.577 0.819 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.150 0.174 -1.412 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.794 -1.453 -1.496 1.00 0.51 H new ATOM 310 N LYS A 21 4.501 -2.344 -0.175 1.00 0.33 N ATOM 311 CA LYS A 21 3.217 -3.004 -0.046 1.00 0.33 C ATOM 312 C LYS A 21 2.857 -3.225 1.430 1.00 0.27 C ATOM 313 O LYS A 21 1.784 -3.741 1.733 1.00 0.32 O ATOM 314 CB LYS A 21 3.253 -4.337 -0.790 1.00 0.46 C ATOM 315 CG LYS A 21 3.592 -4.190 -2.264 1.00 0.88 C ATOM 316 CD LYS A 21 3.927 -5.529 -2.898 1.00 1.58 C ATOM 317 CE LYS A 21 4.386 -5.359 -4.335 1.00 2.52 C ATOM 318 NZ LYS A 21 5.609 -4.515 -4.431 1.00 3.41 N ATOM 0 H LYS A 21 5.219 -2.715 0.447 1.00 0.33 H new ATOM 0 HA LYS A 21 2.450 -2.366 -0.484 1.00 0.33 H new ATOM 0 HB2 LYS A 21 3.988 -4.990 -0.318 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.284 -4.826 -0.694 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.749 -3.739 -2.788 1.00 0.88 H new ATOM 0 HG3 LYS A 21 4.438 -3.512 -2.377 1.00 0.88 H new ATOM 0 HD2 LYS A 21 4.709 -6.022 -2.320 1.00 1.58 H new ATOM 0 HD3 LYS A 21 3.051 -6.177 -2.868 1.00 1.58 H new ATOM 0 HE2 LYS A 21 4.585 -6.338 -4.771 1.00 2.52 H new ATOM 0 HE3 LYS A 21 3.586 -4.907 -4.921 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 5.958 -4.520 -5.411 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 5.381 -3.540 -4.150 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 6.343 -4.895 -3.800 1.00 3.41 H new ATOM 332 N ASP A 22 3.737 -2.795 2.350 1.00 0.21 N ATOM 333 CA ASP A 22 3.508 -2.968 3.772 1.00 0.23 C ATOM 334 C ASP A 22 2.727 -1.814 4.360 1.00 0.21 C ATOM 335 O ASP A 22 2.592 -1.695 5.575 1.00 0.26 O ATOM 336 CB ASP A 22 4.827 -3.071 4.518 1.00 0.26 C ATOM 337 CG ASP A 22 4.654 -3.611 5.924 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.872 -4.568 6.103 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.296 -3.070 6.849 1.00 1.22 O ATOM 0 H ASP A 22 4.613 -2.325 2.121 1.00 0.21 H new ATOM 0 HA ASP A 22 2.933 -3.887 3.885 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.505 -3.719 3.963 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.293 -2.087 4.564 1.00 0.26 H new ATOM 344 N VAL A 23 2.238 -0.959 3.502 1.00 0.17 N ATOM 345 CA VAL A 23 1.468 0.172 3.937 1.00 0.18 C ATOM 346 C VAL A 23 0.002 -0.190 4.054 1.00 0.16 C ATOM 347 O VAL A 23 -0.515 -1.000 3.285 1.00 0.18 O ATOM 348 CB VAL A 23 1.636 1.345 2.972 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.874 1.106 1.676 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.202 2.633 3.634 1.00 0.23 C ATOM 0 H VAL A 23 2.361 -1.026 2.492 1.00 0.17 H new ATOM 0 HA VAL A 23 1.836 0.469 4.919 1.00 0.18 H new ATOM 0 HB VAL A 23 2.692 1.430 2.716 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.013 1.958 1.010 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.250 0.203 1.194 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.187 0.986 1.895 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.327 3.461 2.936 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.154 2.558 3.924 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.812 2.810 4.520 1.00 0.23 H new ATOM 360 N GLU A 24 -0.662 0.435 4.992 1.00 0.18 N ATOM 361 CA GLU A 24 -2.070 0.168 5.210 1.00 0.22 C ATOM 362 C GLU A 24 -2.903 1.375 4.813 1.00 0.24 C ATOM 363 O GLU A 24 -3.164 2.260 5.629 1.00 0.48 O ATOM 364 CB GLU A 24 -2.356 -0.183 6.662 1.00 0.34 C ATOM 365 CG GLU A 24 -1.555 0.636 7.663 1.00 0.45 C ATOM 366 CD GLU A 24 -1.857 0.259 9.100 1.00 0.86 C ATOM 367 OE1 GLU A 24 -2.840 0.790 9.658 1.00 1.22 O ATOM 368 OE2 GLU A 24 -1.111 -0.566 9.666 1.00 1.26 O ATOM 0 H GLU A 24 -0.257 1.131 5.618 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.339 -0.687 4.589 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.419 -0.040 6.858 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.143 -1.240 6.819 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.491 0.498 7.471 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -1.771 1.694 7.516 1.00 0.45 H new ATOM 375 N TYR A 25 -3.316 1.405 3.562 1.00 0.18 N ATOM 376 CA TYR A 25 -4.112 2.492 3.050 1.00 0.22 C ATOM 377 C TYR A 25 -5.591 2.191 3.263 1.00 0.30 C ATOM 378 O TYR A 25 -5.947 1.284 4.011 1.00 0.65 O ATOM 379 CB TYR A 25 -3.824 2.671 1.553 1.00 0.23 C ATOM 380 CG TYR A 25 -2.675 3.608 1.252 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.382 3.290 1.631 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.888 4.811 0.603 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.328 4.143 1.370 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.840 5.672 0.337 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.569 5.328 0.679 1.00 0.25 C ATOM 386 OH TYR A 25 0.483 6.191 0.466 1.00 0.30 O ATOM 0 H TYR A 25 -3.108 0.678 2.878 1.00 0.18 H new ATOM 0 HA TYR A 25 -3.858 3.411 3.579 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.607 1.696 1.117 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.723 3.047 1.064 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.194 2.357 2.141 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.889 5.082 0.300 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.671 3.894 1.698 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.031 6.620 -0.144 1.00 0.25 H new ATOM 0 HH TYR A 25 0.167 6.975 -0.029 1.00 0.30 H new ATOM 396 N LEU A 26 -6.440 2.976 2.632 1.00 0.19 N ATOM 397 CA LEU A 26 -7.875 2.781 2.693 1.00 0.19 C ATOM 398 C LEU A 26 -8.394 2.709 1.284 1.00 0.17 C ATOM 399 O LEU A 26 -7.731 3.165 0.361 1.00 0.17 O ATOM 400 CB LEU A 26 -8.564 3.927 3.442 1.00 0.20 C ATOM 401 CG LEU A 26 -10.080 4.022 3.212 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.782 4.576 4.436 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.396 4.857 1.978 1.00 0.96 C ATOM 0 H LEU A 26 -6.153 3.770 2.060 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.090 1.860 3.235 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.379 3.809 4.510 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.104 4.868 3.141 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.454 3.013 3.038 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.854 4.633 4.246 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.599 3.921 5.288 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.399 5.573 4.655 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.476 4.907 1.839 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.000 5.864 2.109 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -9.939 4.398 1.101 1.00 0.96 H new ATOM 415 N VAL A 27 -9.562 2.133 1.089 1.00 0.18 N ATOM 416 CA VAL A 27 -10.084 2.071 -0.248 1.00 0.18 C ATOM 417 C VAL A 27 -11.581 2.338 -0.327 1.00 0.18 C ATOM 418 O VAL A 27 -12.396 1.575 0.192 1.00 0.22 O ATOM 419 CB VAL A 27 -9.724 0.741 -0.934 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.393 0.209 -0.427 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.810 -0.320 -0.785 1.00 0.36 C ATOM 0 H VAL A 27 -10.146 1.716 1.814 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.599 2.882 -0.792 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.639 0.961 -1.998 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.162 -0.731 -0.928 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.607 0.934 -0.638 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.454 0.042 0.648 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.497 -1.234 -1.290 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -10.974 -0.527 0.273 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.736 0.042 -1.231 1.00 0.36 H new ATOM 431 N ARG A 28 -11.927 3.441 -0.968 1.00 0.16 N ATOM 432 CA ARG A 28 -13.316 3.778 -1.182 1.00 0.18 C ATOM 433 C ARG A 28 -13.728 3.125 -2.470 1.00 0.16 C ATOM 434 O ARG A 28 -13.850 3.781 -3.503 1.00 0.20 O ATOM 435 CB ARG A 28 -13.523 5.290 -1.254 1.00 0.21 C ATOM 436 CG ARG A 28 -14.976 5.712 -1.119 1.00 1.14 C ATOM 437 CD ARG A 28 -15.114 7.226 -1.083 1.00 1.22 C ATOM 438 NE ARG A 28 -16.512 7.651 -1.107 1.00 1.99 N ATOM 439 CZ ARG A 28 -17.274 7.756 -0.021 1.00 2.29 C ATOM 440 NH1 ARG A 28 -16.787 7.438 1.171 1.00 2.04 N ATOM 441 NH2 ARG A 28 -18.528 8.170 -0.130 1.00 3.27 N ATOM 0 H ARG A 28 -11.263 4.116 -1.348 1.00 0.16 H new ATOM 0 HA ARG A 28 -13.923 3.424 -0.349 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -12.940 5.766 -0.465 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -13.134 5.657 -2.204 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -15.551 5.313 -1.954 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -15.397 5.285 -0.209 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -14.633 7.612 -0.184 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.590 7.658 -1.935 1.00 1.22 H new ATOM 0 HE ARG A 28 -16.928 7.881 -2.009 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -15.825 7.111 1.258 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -17.375 7.520 2.001 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -18.909 8.408 -1.046 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -19.113 8.251 0.702 1.00 3.27 H new ATOM 455 N TRP A 29 -13.925 1.810 -2.382 1.00 0.19 N ATOM 456 CA TRP A 29 -14.291 0.974 -3.518 1.00 0.25 C ATOM 457 C TRP A 29 -15.056 1.738 -4.577 1.00 0.25 C ATOM 458 O TRP A 29 -16.273 1.867 -4.511 1.00 0.30 O ATOM 459 CB TRP A 29 -15.116 -0.210 -3.033 1.00 0.34 C ATOM 460 CG TRP A 29 -14.278 -1.396 -2.663 1.00 0.44 C ATOM 461 CD1 TRP A 29 -12.919 -1.506 -2.770 1.00 0.61 C ATOM 462 CD2 TRP A 29 -14.742 -2.644 -2.132 1.00 0.67 C ATOM 463 NE1 TRP A 29 -12.511 -2.743 -2.333 1.00 0.93 N ATOM 464 CE2 TRP A 29 -13.611 -3.460 -1.939 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.002 -3.149 -1.802 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -13.704 -4.752 -1.429 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.094 -4.432 -1.295 1.00 1.02 C ATOM 468 CH2 TRP A 29 -14.951 -5.221 -1.113 1.00 1.31 C ATOM 0 H TRP A 29 -13.833 1.292 -1.508 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.368 0.625 -3.980 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -15.706 0.095 -2.169 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.820 -0.499 -3.813 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -12.263 -0.734 -3.143 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -11.547 -3.074 -2.306 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.889 -2.548 -1.940 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -12.824 -5.362 -1.288 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.063 -4.832 -1.035 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -15.055 -6.220 -0.715 1.00 1.31 H new ATOM 479 N LYS A 30 -14.292 2.308 -5.513 1.00 0.25 N ATOM 480 CA LYS A 30 -14.858 3.061 -6.649 1.00 0.30 C ATOM 481 C LYS A 30 -16.242 2.536 -7.052 1.00 0.36 C ATOM 482 O LYS A 30 -17.117 3.303 -7.451 1.00 0.42 O ATOM 483 CB LYS A 30 -13.921 2.983 -7.857 1.00 0.35 C ATOM 484 CG LYS A 30 -14.320 3.908 -8.994 1.00 0.69 C ATOM 485 CD LYS A 30 -13.382 3.766 -10.181 1.00 1.11 C ATOM 486 CE LYS A 30 -13.809 4.656 -11.336 1.00 1.70 C ATOM 487 NZ LYS A 30 -13.815 6.094 -10.954 1.00 2.46 N ATOM 0 H LYS A 30 -13.273 2.265 -5.511 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.965 4.096 -6.326 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.908 3.229 -7.538 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.899 1.957 -8.224 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.340 3.684 -9.306 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.313 4.940 -8.644 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.367 4.024 -9.877 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.363 2.727 -10.509 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -13.134 4.507 -12.178 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.805 4.365 -11.670 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.314 6.644 -11.681 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.299 6.208 -10.040 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -12.836 6.436 -10.873 1.00 2.46 H new ATOM 501 N ASP A 31 -16.419 1.220 -6.947 1.00 0.39 N ATOM 502 CA ASP A 31 -17.692 0.581 -7.268 1.00 0.48 C ATOM 503 C ASP A 31 -18.165 -0.260 -6.084 1.00 0.45 C ATOM 504 O ASP A 31 -18.494 -1.437 -6.233 1.00 0.52 O ATOM 505 CB ASP A 31 -17.556 -0.294 -8.515 1.00 0.59 C ATOM 506 CG ASP A 31 -17.078 0.490 -9.722 1.00 1.31 C ATOM 507 OD1 ASP A 31 -17.924 1.110 -10.398 1.00 2.02 O ATOM 508 OD2 ASP A 31 -15.859 0.482 -9.990 1.00 1.92 O ATOM 0 H ASP A 31 -15.692 0.573 -6.640 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.430 1.357 -7.472 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.857 -1.105 -8.312 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -18.519 -0.752 -8.741 1.00 0.59 H new ATOM 513 N GLY A 32 -18.192 0.362 -4.908 1.00 0.39 N ATOM 514 CA GLY A 32 -18.604 -0.325 -3.698 1.00 0.40 C ATOM 515 C GLY A 32 -19.632 0.458 -2.907 1.00 0.42 C ATOM 516 O GLY A 32 -20.549 1.048 -3.478 1.00 0.59 O ATOM 0 H GLY A 32 -17.933 1.339 -4.773 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.017 -1.299 -3.960 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.730 -0.507 -3.072 1.00 0.40 H new ATOM 520 N GLY A 33 -19.479 0.463 -1.585 1.00 0.43 N ATOM 521 CA GLY A 33 -20.405 1.183 -0.734 1.00 0.48 C ATOM 522 C GLY A 33 -19.756 1.688 0.541 1.00 0.46 C ATOM 523 O GLY A 33 -19.906 2.855 0.902 1.00 0.86 O ATOM 0 H GLY A 33 -18.729 -0.020 -1.090 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.818 2.027 -1.286 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.240 0.530 -0.478 1.00 0.48 H new ATOM 527 N ASP A 34 -19.030 0.807 1.222 1.00 0.45 N ATOM 528 CA ASP A 34 -18.359 1.165 2.468 1.00 0.40 C ATOM 529 C ASP A 34 -16.890 1.506 2.223 1.00 0.38 C ATOM 530 O ASP A 34 -16.410 1.453 1.092 1.00 0.62 O ATOM 531 CB ASP A 34 -18.466 0.015 3.471 1.00 0.55 C ATOM 532 CG ASP A 34 -19.905 -0.367 3.762 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.451 -1.225 3.036 1.00 2.13 O ATOM 534 OD2 ASP A 34 -20.486 0.191 4.717 1.00 1.40 O ATOM 0 H ASP A 34 -18.891 -0.161 0.932 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.851 2.047 2.877 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -17.934 -0.853 3.082 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -17.974 0.300 4.401 1.00 0.55 H new ATOM 539 N CYS A 35 -16.184 1.858 3.296 1.00 0.40 N ATOM 540 CA CYS A 35 -14.770 2.210 3.201 1.00 0.44 C ATOM 541 C CYS A 35 -13.926 1.344 4.133 1.00 0.39 C ATOM 542 O CYS A 35 -13.939 1.527 5.351 1.00 0.61 O ATOM 543 CB CYS A 35 -14.567 3.688 3.539 1.00 0.72 C ATOM 544 SG CYS A 35 -15.459 4.825 2.454 1.00 1.60 S ATOM 0 H CYS A 35 -16.568 1.907 4.240 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.447 2.029 2.176 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -14.884 3.861 4.567 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.502 3.917 3.491 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.242 6.049 2.835 1.00 1.60 H new ATOM 550 N GLU A 36 -13.189 0.404 3.549 1.00 0.32 N ATOM 551 CA GLU A 36 -12.337 -0.494 4.321 1.00 0.43 C ATOM 552 C GLU A 36 -10.877 -0.056 4.254 1.00 0.34 C ATOM 553 O GLU A 36 -10.557 0.976 3.671 1.00 0.36 O ATOM 554 CB GLU A 36 -12.474 -1.921 3.797 1.00 0.63 C ATOM 555 CG GLU A 36 -13.861 -2.512 3.989 1.00 1.20 C ATOM 556 CD GLU A 36 -14.923 -1.769 3.202 1.00 1.70 C ATOM 557 OE1 GLU A 36 -15.159 -2.134 2.031 1.00 2.27 O ATOM 558 OE2 GLU A 36 -15.518 -0.821 3.757 1.00 2.22 O ATOM 0 H GLU A 36 -13.165 0.244 2.542 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.659 -0.457 5.362 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.227 -1.934 2.735 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.745 -2.555 4.302 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -13.852 -3.558 3.683 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.118 -2.492 5.048 1.00 1.20 H new ATOM 565 N TRP A 37 -9.993 -0.852 4.851 1.00 0.40 N ATOM 566 CA TRP A 37 -8.569 -0.540 4.864 1.00 0.33 C ATOM 567 C TRP A 37 -7.761 -1.559 4.072 1.00 0.35 C ATOM 568 O TRP A 37 -8.168 -2.710 3.915 1.00 0.46 O ATOM 569 CB TRP A 37 -8.062 -0.492 6.305 1.00 0.38 C ATOM 570 CG TRP A 37 -8.514 0.723 7.052 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.826 1.941 6.523 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.701 0.838 8.468 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.198 2.809 7.523 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.129 2.155 8.726 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.549 -0.045 9.540 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.405 2.608 10.014 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -8.824 0.407 10.818 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.248 1.722 11.045 1.00 0.70 C ATOM 0 H TRP A 37 -10.239 -1.717 5.332 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.438 0.433 4.391 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.404 -1.382 6.833 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -6.972 -0.523 6.301 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.787 2.188 5.472 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.479 3.781 7.391 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.223 -1.061 9.374 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -9.731 3.622 10.193 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.710 -0.266 11.655 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.455 2.044 12.055 1.00 0.70 H new ATOM 589 N VAL A 38 -6.607 -1.119 3.581 1.00 0.28 N ATOM 590 CA VAL A 38 -5.713 -1.978 2.818 1.00 0.37 C ATOM 591 C VAL A 38 -4.764 -2.699 3.767 1.00 0.36 C ATOM 592 O VAL A 38 -4.597 -2.294 4.917 1.00 0.31 O ATOM 593 CB VAL A 38 -4.905 -1.157 1.790 1.00 0.41 C ATOM 594 CG1 VAL A 38 -3.836 -2.002 1.111 1.00 0.65 C ATOM 595 CG2 VAL A 38 -5.832 -0.531 0.762 1.00 0.46 C ATOM 0 H VAL A 38 -6.268 -0.164 3.700 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.313 -2.709 2.276 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.395 -0.359 2.330 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.289 -1.389 0.395 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.146 -2.387 1.861 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.307 -2.835 0.590 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.245 0.044 0.045 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.377 -1.316 0.238 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.540 0.129 1.264 1.00 0.46 H new ATOM 605 N LYS A 39 -4.144 -3.767 3.285 1.00 0.46 N ATOM 606 CA LYS A 39 -3.246 -4.549 4.116 1.00 0.48 C ATOM 607 C LYS A 39 -1.860 -3.930 4.227 1.00 0.38 C ATOM 608 O LYS A 39 -1.024 -4.072 3.334 1.00 0.45 O ATOM 609 CB LYS A 39 -3.141 -5.977 3.583 1.00 0.63 C ATOM 610 CG LYS A 39 -2.599 -6.970 4.598 1.00 0.67 C ATOM 611 CD LYS A 39 -3.536 -7.118 5.784 1.00 1.09 C ATOM 612 CE LYS A 39 -3.124 -8.277 6.677 1.00 1.61 C ATOM 613 NZ LYS A 39 -3.166 -9.578 5.953 1.00 2.32 N ATOM 0 H LYS A 39 -4.247 -4.108 2.329 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.673 -4.562 5.119 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.127 -6.307 3.256 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -2.496 -5.981 2.704 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -2.458 -7.940 4.121 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -1.620 -6.640 4.945 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.540 -6.195 6.363 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -4.554 -7.276 5.428 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -2.116 -8.104 7.055 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -3.785 -8.322 7.542 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -3.216 -10.357 6.641 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.004 -9.606 5.337 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -2.308 -9.681 5.375 1.00 2.32 H new ATOM 627 N GLY A 40 -1.629 -3.243 5.341 1.00 0.32 N ATOM 628 CA GLY A 40 -0.336 -2.635 5.587 1.00 0.27 C ATOM 629 C GLY A 40 0.527 -3.486 6.490 1.00 0.28 C ATOM 630 O GLY A 40 1.393 -2.979 7.203 1.00 0.35 O ATOM 0 H GLY A 40 -2.317 -3.097 6.080 1.00 0.32 H new ATOM 0 HA2 GLY A 40 0.177 -2.478 4.638 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.477 -1.654 6.040 1.00 0.27 H new ATOM 634 N VAL A 41 0.269 -4.782 6.478 1.00 0.29 N ATOM 635 CA VAL A 41 1.053 -5.723 7.260 1.00 0.39 C ATOM 636 C VAL A 41 1.999 -6.490 6.343 1.00 0.38 C ATOM 637 O VAL A 41 2.799 -7.304 6.804 1.00 0.45 O ATOM 638 CB VAL A 41 0.179 -6.748 8.005 1.00 0.50 C ATOM 639 CG1 VAL A 41 0.885 -7.235 9.261 1.00 0.68 C ATOM 640 CG2 VAL A 41 -1.191 -6.172 8.342 1.00 0.51 C ATOM 0 H VAL A 41 -0.480 -5.208 5.933 1.00 0.29 H new ATOM 0 HA VAL A 41 1.601 -5.136 7.998 1.00 0.39 H new ATOM 0 HB VAL A 41 0.023 -7.599 7.343 1.00 0.50 H new ATOM 0 HG11 VAL A 41 0.253 -7.959 9.776 1.00 0.68 H new ATOM 0 HG12 VAL A 41 1.829 -7.706 8.988 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.079 -6.389 9.920 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.782 -6.922 8.867 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -1.071 -5.295 8.977 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.702 -5.887 7.422 1.00 0.51 H new ATOM 650 N HIS A 42 1.904 -6.228 5.034 1.00 0.35 N ATOM 651 CA HIS A 42 2.747 -6.906 4.070 1.00 0.40 C ATOM 652 C HIS A 42 4.150 -6.368 4.148 1.00 0.36 C ATOM 653 O HIS A 42 4.568 -5.547 3.338 1.00 0.31 O ATOM 654 CB HIS A 42 2.175 -6.773 2.661 1.00 0.43 C ATOM 655 CG HIS A 42 0.886 -7.509 2.477 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.780 -8.880 2.573 1.00 1.35 N ATOM 657 CD2 HIS A 42 -0.360 -7.054 2.214 1.00 1.27 C ATOM 658 CE1 HIS A 42 -0.477 -9.236 2.377 1.00 1.32 C ATOM 659 NE2 HIS A 42 -1.190 -8.147 2.157 1.00 1.17 N ATOM 0 H HIS A 42 1.253 -5.554 4.630 1.00 0.35 H new ATOM 0 HA HIS A 42 2.775 -7.969 4.310 1.00 0.40 H new ATOM 0 HB2 HIS A 42 2.019 -5.718 2.437 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.905 -7.146 1.943 1.00 0.43 H new ATOM 0 HD2 HIS A 42 -0.649 -6.023 2.075 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -0.857 -10.247 2.394 1.00 1.32 H new ATOM 0 HE2 HIS A 42 -2.193 -8.121 1.975 1.00 1.17 H new ATOM 668 N VAL A 43 4.849 -6.854 5.161 1.00 0.43 N ATOM 669 CA VAL A 43 6.225 -6.461 5.437 1.00 0.44 C ATOM 670 C VAL A 43 7.172 -6.736 4.283 1.00 0.44 C ATOM 671 O VAL A 43 8.029 -7.617 4.348 1.00 0.54 O ATOM 672 CB VAL A 43 6.752 -7.148 6.709 1.00 0.55 C ATOM 673 CG1 VAL A 43 6.725 -8.662 6.561 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.153 -6.659 7.049 1.00 1.34 C ATOM 0 H VAL A 43 4.477 -7.537 5.821 1.00 0.43 H new ATOM 0 HA VAL A 43 6.198 -5.381 5.585 1.00 0.44 H new ATOM 0 HB VAL A 43 6.092 -6.880 7.534 1.00 0.55 H new ATOM 0 HG11 VAL A 43 7.102 -9.124 7.473 1.00 1.49 H new ATOM 0 HG12 VAL A 43 5.701 -8.992 6.384 1.00 1.49 H new ATOM 0 HG13 VAL A 43 7.352 -8.957 5.719 1.00 1.49 H new ATOM 0 HG21 VAL A 43 8.504 -7.159 7.952 1.00 1.34 H new ATOM 0 HG22 VAL A 43 8.828 -6.885 6.223 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.132 -5.582 7.216 1.00 1.34 H new ATOM 684 N ALA A 44 6.996 -5.972 3.221 1.00 0.36 N ATOM 685 CA ALA A 44 7.853 -6.064 2.060 1.00 0.42 C ATOM 686 C ALA A 44 8.984 -5.061 2.196 1.00 0.41 C ATOM 687 O ALA A 44 9.263 -4.284 1.284 1.00 0.45 O ATOM 688 CB ALA A 44 7.061 -5.841 0.782 1.00 0.48 C ATOM 0 H ALA A 44 6.257 -5.273 3.142 1.00 0.36 H new ATOM 0 HA ALA A 44 8.277 -7.066 2.001 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.728 -5.915 -0.077 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.280 -6.597 0.701 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.606 -4.851 0.804 1.00 0.48 H new ATOM 694 N GLU A 45 9.632 -5.096 3.358 1.00 0.43 N ATOM 695 CA GLU A 45 10.738 -4.191 3.662 1.00 0.49 C ATOM 696 C GLU A 45 11.702 -4.110 2.490 1.00 0.53 C ATOM 697 O GLU A 45 12.378 -3.101 2.290 1.00 0.62 O ATOM 698 CB GLU A 45 11.475 -4.663 4.918 1.00 0.58 C ATOM 699 CG GLU A 45 12.668 -3.797 5.288 1.00 1.27 C ATOM 700 CD GLU A 45 13.301 -4.210 6.603 1.00 1.96 C ATOM 701 OE1 GLU A 45 14.209 -5.067 6.583 1.00 2.44 O ATOM 702 OE2 GLU A 45 12.889 -3.674 7.653 1.00 2.42 O ATOM 0 H GLU A 45 9.408 -5.747 4.110 1.00 0.43 H new ATOM 0 HA GLU A 45 10.330 -3.197 3.843 1.00 0.49 H new ATOM 0 HB2 GLU A 45 10.776 -4.679 5.754 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.814 -5.688 4.766 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.414 -3.855 4.496 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.351 -2.756 5.352 1.00 1.27 H new ATOM 709 N ASP A 46 11.754 -5.185 1.718 1.00 0.54 N ATOM 710 CA ASP A 46 12.619 -5.242 0.549 1.00 0.62 C ATOM 711 C ASP A 46 12.122 -4.284 -0.521 1.00 0.65 C ATOM 712 O ASP A 46 12.893 -3.508 -1.075 1.00 0.75 O ATOM 713 CB ASP A 46 12.671 -6.663 -0.006 1.00 0.68 C ATOM 714 CG ASP A 46 13.214 -7.658 1.000 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.448 -7.845 1.043 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.405 -8.251 1.745 1.00 2.48 O ATOM 0 H ASP A 46 11.207 -6.030 1.880 1.00 0.54 H new ATOM 0 HA ASP A 46 13.624 -4.946 0.849 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.670 -6.968 -0.310 1.00 0.68 H new ATOM 0 HB3 ASP A 46 13.294 -6.678 -0.900 1.00 0.68 H new ATOM 721 N VAL A 47 10.825 -4.331 -0.798 1.00 0.62 N ATOM 722 CA VAL A 47 10.237 -3.463 -1.805 1.00 0.72 C ATOM 723 C VAL A 47 10.558 -2.002 -1.505 1.00 0.75 C ATOM 724 O VAL A 47 10.853 -1.248 -2.399 1.00 0.88 O ATOM 725 CB VAL A 47 8.713 -3.648 -1.889 1.00 0.73 C ATOM 726 CG1 VAL A 47 8.129 -2.766 -2.980 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.366 -5.109 -2.139 1.00 0.76 C ATOM 0 H VAL A 47 10.164 -4.959 -0.340 1.00 0.62 H new ATOM 0 HA VAL A 47 10.670 -3.740 -2.766 1.00 0.72 H new ATOM 0 HB VAL A 47 8.276 -3.350 -0.936 1.00 0.73 H new ATOM 0 HG11 VAL A 47 7.049 -2.910 -3.025 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.347 -1.721 -2.759 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.571 -3.033 -3.940 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.283 -5.221 -2.196 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.814 -5.434 -3.078 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.752 -5.719 -1.323 1.00 0.76 H new ATOM 737 N ALA A 48 10.498 -1.652 -0.226 1.00 0.68 N ATOM 738 CA ALA A 48 10.782 -0.305 0.288 1.00 0.77 C ATOM 739 C ALA A 48 12.273 -0.018 0.233 1.00 0.86 C ATOM 740 O ALA A 48 12.711 0.925 -0.426 1.00 0.99 O ATOM 741 CB ALA A 48 10.289 -0.183 1.722 1.00 0.70 C ATOM 0 H ALA A 48 10.244 -2.312 0.509 1.00 0.68 H new ATOM 0 HA ALA A 48 10.262 0.421 -0.336 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.503 0.818 2.096 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.214 -0.360 1.753 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.796 -0.919 2.345 1.00 0.70 H new ATOM 747 N LYS A 49 13.053 -0.840 0.930 1.00 0.81 N ATOM 748 CA LYS A 49 14.498 -0.678 0.938 1.00 0.92 C ATOM 749 C LYS A 49 15.017 -0.714 -0.492 1.00 0.98 C ATOM 750 O LYS A 49 16.053 -0.136 -0.808 1.00 1.11 O ATOM 751 CB LYS A 49 15.161 -1.780 1.766 1.00 0.90 C ATOM 752 CG LYS A 49 16.675 -1.668 1.821 1.00 1.34 C ATOM 753 CD LYS A 49 17.111 -0.377 2.492 1.00 2.07 C ATOM 754 CE LYS A 49 16.641 -0.311 3.936 1.00 2.67 C ATOM 755 NZ LYS A 49 17.217 -1.411 4.757 1.00 3.35 N ATOM 0 H LYS A 49 12.709 -1.619 1.492 1.00 0.81 H new ATOM 0 HA LYS A 49 14.744 0.282 1.391 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.765 -1.749 2.781 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.891 -2.750 1.348 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.085 -2.519 2.365 1.00 1.34 H new ATOM 0 HG3 LYS A 49 17.081 -1.710 0.810 1.00 1.34 H new ATOM 0 HD2 LYS A 49 18.198 -0.298 2.458 1.00 2.07 H new ATOM 0 HD3 LYS A 49 16.712 0.474 1.940 1.00 2.07 H new ATOM 0 HE2 LYS A 49 16.924 0.650 4.366 1.00 2.67 H new ATOM 0 HE3 LYS A 49 15.553 -0.366 3.967 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.057 -1.212 5.765 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 16.758 -2.309 4.505 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 18.239 -1.481 4.576 1.00 3.35 H new ATOM 769 N ASP A 50 14.292 -1.431 -1.342 1.00 0.91 N ATOM 770 CA ASP A 50 14.641 -1.548 -2.747 1.00 1.00 C ATOM 771 C ASP A 50 13.915 -0.483 -3.569 1.00 1.12 C ATOM 772 O ASP A 50 14.337 -0.146 -4.674 1.00 1.28 O ATOM 773 CB ASP A 50 14.289 -2.944 -3.263 1.00 0.94 C ATOM 774 CG ASP A 50 15.038 -3.298 -4.533 1.00 1.38 C ATOM 775 OD1 ASP A 50 14.624 -2.834 -5.616 1.00 1.45 O ATOM 776 OD2 ASP A 50 16.039 -4.039 -4.443 1.00 2.00 O ATOM 0 H ASP A 50 13.451 -1.944 -1.076 1.00 0.91 H new ATOM 0 HA ASP A 50 15.715 -1.394 -2.852 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.517 -3.681 -2.493 1.00 0.94 H new ATOM 0 HB3 ASP A 50 13.217 -2.999 -3.450 1.00 0.94 H new ATOM 781 N TYR A 51 12.810 0.037 -3.027 1.00 1.07 N ATOM 782 CA TYR A 51 12.032 1.051 -3.724 1.00 1.22 C ATOM 783 C TYR A 51 12.745 2.388 -3.687 1.00 1.37 C ATOM 784 O TYR A 51 13.198 2.905 -4.708 1.00 1.51 O ATOM 785 CB TYR A 51 10.638 1.238 -3.127 1.00 1.20 C ATOM 786 CG TYR A 51 9.527 0.501 -3.858 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.804 -0.535 -4.747 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.194 0.844 -3.654 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.788 -1.199 -5.409 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.175 0.184 -4.312 1.00 1.18 C ATOM 791 CZ TYR A 51 7.476 -0.836 -5.188 1.00 1.57 C ATOM 792 OH TYR A 51 6.464 -1.497 -5.845 1.00 1.77 O ATOM 0 H TYR A 51 12.440 -0.229 -2.114 1.00 1.07 H new ATOM 0 HA TYR A 51 11.926 0.698 -4.750 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.655 0.904 -2.089 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.403 2.302 -3.116 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.830 -0.824 -4.922 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.952 1.642 -2.968 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.021 -1.999 -6.096 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.147 0.466 -4.141 1.00 1.18 H new ATOM 0 HH TYR A 51 5.600 -1.121 -5.577 1.00 1.77 H new ATOM 802 N GLU A 52 12.830 2.939 -2.480 1.00 1.35 N ATOM 803 CA GLU A 52 13.463 4.228 -2.266 1.00 1.51 C ATOM 804 C GLU A 52 14.974 4.091 -2.126 1.00 1.55 C ATOM 805 O GLU A 52 15.737 4.818 -2.762 1.00 1.70 O ATOM 806 CB GLU A 52 12.889 4.899 -1.016 1.00 1.52 C ATOM 807 CG GLU A 52 13.224 4.167 0.274 1.00 1.43 C ATOM 808 CD GLU A 52 12.559 4.786 1.487 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.808 5.981 1.754 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.793 4.076 2.171 1.00 1.20 O ATOM 0 H GLU A 52 12.464 2.506 -1.632 1.00 1.35 H new ATOM 0 HA GLU A 52 13.256 4.847 -3.139 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.268 5.919 -0.954 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.806 4.967 -1.115 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.914 3.126 0.187 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.305 4.167 0.417 1.00 1.43 H new ATOM 817 N ASP A 53 15.396 3.155 -1.289 1.00 1.43 N ATOM 818 CA ASP A 53 16.813 2.927 -1.047 1.00 1.48 C ATOM 819 C ASP A 53 17.464 2.175 -2.204 1.00 1.47 C ATOM 820 O ASP A 53 18.611 2.443 -2.558 1.00 1.59 O ATOM 821 CB ASP A 53 16.997 2.154 0.258 1.00 1.40 C ATOM 822 CG ASP A 53 17.283 3.065 1.436 1.00 1.76 C ATOM 823 OD1 ASP A 53 16.316 3.565 2.048 1.00 2.30 O ATOM 824 OD2 ASP A 53 18.474 3.280 1.743 1.00 1.84 O ATOM 0 H ASP A 53 14.775 2.539 -0.764 1.00 1.43 H new ATOM 0 HA ASP A 53 17.304 3.897 -0.966 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.098 1.573 0.462 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.816 1.444 0.144 1.00 1.40 H new ATOM 829 N GLY A 54 16.730 1.237 -2.793 1.00 1.36 N ATOM 830 CA GLY A 54 17.268 0.470 -3.902 1.00 1.37 C ATOM 831 C GLY A 54 17.838 1.357 -4.988 1.00 1.49 C ATOM 832 O GLY A 54 18.912 1.084 -5.524 1.00 1.61 O ATOM 0 H GLY A 54 15.776 0.995 -2.524 1.00 1.36 H new ATOM 0 HA2 GLY A 54 18.047 -0.198 -3.535 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.482 -0.157 -4.323 1.00 1.37 H new