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+ -165:sc= -0.0309 (180deg=-0.253) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0207 (180deg=-0.209) USER MOD Single : A 21 LYS NZ :NH3+ 138:sc= 0.173 (180deg=-0.376) USER MOD Single : A 25 TYR OH : rot 166:sc= -3.32! USER MOD Single : A 30 LYS NZ :NH3+ 140:sc= -0.0402 (180deg=-0.329) USER MOD Single : A 35 CYS SG : rot -9:sc= -1.48 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot -144:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.650 3.616 0.450 1.00 0.41 N ATOM 55 CA PHE A 5 4.243 3.280 0.623 1.00 0.40 C ATOM 56 C PHE A 5 3.516 3.220 -0.724 1.00 0.40 C ATOM 57 O PHE A 5 3.911 3.883 -1.685 1.00 0.65 O ATOM 58 CB PHE A 5 3.583 4.325 1.518 1.00 0.52 C ATOM 59 CG PHE A 5 4.018 5.727 1.205 1.00 0.85 C ATOM 60 CD1 PHE A 5 4.897 6.504 0.468 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.453 5.182 2.403 1.00 1.24 C ATOM 62 CE1 PHE A 5 6.184 6.732 0.916 1.00 2.16 C ATOM 63 CE2 PHE A 5 5.738 5.407 2.857 1.00 1.82 C ATOM 64 CZ PHE A 5 4.839 8.316 0.620 1.00 1.82 C ATOM 0 HA PHE A 5 4.177 2.295 1.086 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.501 4.254 1.412 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.816 4.102 2.559 1.00 0.52 H new ATOM 0 HD1 PHE A 5 4.573 6.936 -0.467 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.779 4.574 2.988 1.00 1.24 H new ATOM 0 HE1 PHE A 5 7.159 6.367 1.204 1.00 2.16 H new ATOM 0 HE2 PHE A 5 6.523 4.999 3.476 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.341 9.180 0.205 1.00 1.82 H new ATOM 74 N GLU A 6 2.454 2.423 -0.781 1.00 0.26 N ATOM 75 CA GLU A 6 1.652 2.275 -1.997 1.00 0.29 C ATOM 76 C GLU A 6 0.165 2.343 -1.683 1.00 0.27 C ATOM 77 O GLU A 6 -0.282 1.845 -0.654 1.00 0.32 O ATOM 78 CB GLU A 6 1.960 0.948 -2.680 1.00 0.35 C ATOM 79 CG GLU A 6 3.021 1.066 -3.753 1.00 1.04 C ATOM 80 CD GLU A 6 4.281 1.740 -3.251 1.00 1.84 C ATOM 81 OE1 GLU A 6 4.819 1.295 -2.215 1.00 2.41 O ATOM 82 OE2 GLU A 6 4.730 2.714 -3.892 1.00 2.36 O ATOM 0 H GLU A 6 2.124 1.864 0.006 1.00 0.26 H new ATOM 0 HA GLU A 6 1.910 3.097 -2.665 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.288 0.228 -1.931 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.046 0.553 -3.123 1.00 0.35 H new ATOM 0 HG2 GLU A 6 3.268 0.072 -4.126 1.00 1.04 H new ATOM 0 HG3 GLU A 6 2.621 1.632 -4.595 1.00 1.04 H new ATOM 89 N TYR A 7 -0.613 2.937 -2.578 1.00 0.26 N ATOM 90 CA TYR A 7 -2.033 3.054 -2.353 1.00 0.26 C ATOM 91 C TYR A 7 -2.795 1.855 -2.899 1.00 0.24 C ATOM 92 O TYR A 7 -2.973 1.710 -4.109 1.00 0.32 O ATOM 93 CB TYR A 7 -2.560 4.350 -2.961 1.00 0.31 C ATOM 94 CG TYR A 7 -2.504 4.390 -4.471 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.344 4.775 -5.131 1.00 1.25 C ATOM 96 CD2 TYR A 7 -3.611 4.047 -5.237 1.00 1.40 C ATOM 97 CE1 TYR A 7 -1.288 4.816 -6.512 1.00 1.45 C ATOM 98 CE2 TYR A 7 -3.563 4.085 -6.617 1.00 1.70 C ATOM 99 CZ TYR A 7 -2.400 4.469 -7.249 1.00 1.28 C ATOM 100 OH TYR A 7 -2.350 4.509 -8.625 1.00 1.73 O ATOM 0 H TYR A 7 -0.282 3.339 -3.455 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.196 3.077 -1.276 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.592 4.495 -2.642 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -1.984 5.186 -2.564 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.471 5.047 -4.556 1.00 1.25 H new ATOM 0 HD2 TYR A 7 -4.524 3.746 -4.745 1.00 1.40 H new ATOM 0 HE1 TYR A 7 -0.379 5.118 -7.010 1.00 1.45 H new ATOM 0 HE2 TYR A 7 -4.433 3.815 -7.198 1.00 1.70 H new ATOM 0 HH TYR A 7 -3.216 4.234 -8.992 1.00 1.73 H new ATOM 110 N ALA A 8 -3.238 0.995 -1.986 1.00 0.23 N ATOM 111 CA ALA A 8 -4.007 -0.187 -2.358 1.00 0.26 C ATOM 112 C ALA A 8 -5.488 0.167 -2.367 1.00 0.28 C ATOM 113 O ALA A 8 -6.303 -0.497 -1.729 1.00 0.38 O ATOM 114 CB ALA A 8 -3.730 -1.339 -1.392 1.00 0.35 C ATOM 0 H ALA A 8 -3.077 1.095 -0.984 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.708 -0.514 -3.354 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.314 -2.211 -1.688 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.669 -1.588 -1.417 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.009 -1.041 -0.381 1.00 0.35 H new ATOM 120 N GLU A 9 -5.825 1.222 -3.106 1.00 0.25 N ATOM 121 CA GLU A 9 -7.183 1.714 -3.178 1.00 0.32 C ATOM 122 C GLU A 9 -7.796 1.554 -4.550 1.00 0.33 C ATOM 123 O GLU A 9 -7.108 1.426 -5.564 1.00 0.44 O ATOM 124 CB GLU A 9 -7.169 3.175 -2.710 1.00 0.41 C ATOM 125 CG GLU A 9 -7.958 4.174 -3.542 1.00 0.36 C ATOM 126 CD GLU A 9 -7.354 4.408 -4.916 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.350 5.144 -5.003 1.00 2.65 O ATOM 128 OE2 GLU A 9 -7.886 3.858 -5.902 1.00 2.80 O ATOM 0 H GLU A 9 -5.160 1.753 -3.668 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.822 1.118 -2.527 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.551 3.208 -1.690 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.132 3.509 -2.673 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.981 3.816 -3.657 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -8.011 5.123 -3.008 1.00 0.36 H new ATOM 135 N VAL A 10 -9.118 1.565 -4.545 1.00 0.24 N ATOM 136 CA VAL A 10 -9.887 1.439 -5.750 1.00 0.27 C ATOM 137 C VAL A 10 -10.312 2.808 -6.256 1.00 0.27 C ATOM 138 O VAL A 10 -10.385 3.046 -7.461 1.00 0.35 O ATOM 139 CB VAL A 10 -11.094 0.533 -5.527 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.901 0.387 -6.809 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.627 -0.821 -5.007 1.00 0.31 C ATOM 0 H VAL A 10 -9.680 1.662 -3.699 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.261 0.977 -6.514 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.748 0.983 -4.781 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.757 -0.263 -6.628 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.252 1.367 -7.132 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.273 -0.048 -7.587 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.490 -1.467 -4.848 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.959 -1.280 -5.736 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.097 -0.686 -4.064 1.00 0.31 H new ATOM 151 N ASP A 11 -10.596 3.706 -5.320 1.00 0.23 N ATOM 152 CA ASP A 11 -10.972 5.071 -5.663 1.00 0.26 C ATOM 153 C ASP A 11 -10.330 6.097 -4.725 1.00 0.24 C ATOM 154 O ASP A 11 -9.904 7.164 -5.167 1.00 0.28 O ATOM 155 CB ASP A 11 -12.489 5.237 -5.616 1.00 0.31 C ATOM 156 CG ASP A 11 -12.938 6.592 -6.126 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.042 6.756 -7.359 1.00 2.19 O ATOM 158 OD2 ASP A 11 -13.187 7.488 -5.293 1.00 2.09 O ATOM 0 H ASP A 11 -10.573 3.513 -4.319 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.608 5.253 -6.674 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.956 4.454 -6.213 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.835 5.105 -4.591 1.00 0.31 H new ATOM 163 N GLU A 12 -10.258 5.777 -3.431 1.00 0.21 N ATOM 164 CA GLU A 12 -9.718 6.732 -2.452 1.00 0.23 C ATOM 165 C GLU A 12 -9.175 6.051 -1.200 1.00 0.23 C ATOM 166 O GLU A 12 -9.583 4.956 -0.861 1.00 0.29 O ATOM 167 CB GLU A 12 -10.802 7.730 -2.058 1.00 0.26 C ATOM 168 CG GLU A 12 -11.166 8.705 -3.166 1.00 0.31 C ATOM 169 CD GLU A 12 -12.242 9.688 -2.745 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.890 10.755 -2.200 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.436 9.390 -2.960 1.00 2.18 O ATOM 0 H GLU A 12 -10.559 4.885 -3.039 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.883 7.243 -2.930 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.696 7.183 -1.759 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.466 8.292 -1.187 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.275 9.255 -3.469 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.509 8.148 -4.038 1.00 0.31 H new ATOM 178 N ILE A 13 -8.278 6.734 -0.495 1.00 0.22 N ATOM 179 CA ILE A 13 -7.687 6.193 0.728 1.00 0.22 C ATOM 180 C ILE A 13 -7.778 7.226 1.854 1.00 0.27 C ATOM 181 O ILE A 13 -8.455 8.245 1.721 1.00 0.34 O ATOM 182 CB ILE A 13 -6.200 5.791 0.512 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.306 7.033 0.406 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.070 4.973 -0.756 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.595 7.867 -0.823 1.00 0.34 C ATOM 0 H ILE A 13 -7.943 7.664 -0.748 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.247 5.299 1.001 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.879 5.201 1.370 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.441 7.648 1.296 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.262 6.722 0.390 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.027 4.694 -0.903 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.678 4.073 -0.672 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.411 5.563 -1.606 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.930 8.731 -0.841 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.433 7.265 -1.717 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.631 8.206 -0.797 1.00 0.34 H new ATOM 197 N VAL A 14 -7.094 6.956 2.957 1.00 0.25 N ATOM 198 CA VAL A 14 -7.078 7.871 4.092 1.00 0.30 C ATOM 199 C VAL A 14 -5.760 7.749 4.845 1.00 0.27 C ATOM 200 O VAL A 14 -5.103 8.746 5.139 1.00 0.30 O ATOM 201 CB VAL A 14 -8.259 7.616 5.053 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.157 8.503 6.287 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.581 7.848 4.337 1.00 0.67 C ATOM 0 H VAL A 14 -6.541 6.109 3.091 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.182 8.883 3.700 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.216 6.577 5.380 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.000 8.305 6.948 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.226 8.290 6.812 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.172 9.550 5.985 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.405 7.665 5.026 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.627 8.878 3.982 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.659 7.168 3.489 1.00 0.67 H new ATOM 213 N GLU A 15 -5.387 6.516 5.155 1.00 0.28 N ATOM 214 CA GLU A 15 -4.136 6.249 5.854 1.00 0.27 C ATOM 215 C GLU A 15 -3.068 5.826 4.852 1.00 0.26 C ATOM 216 O GLU A 15 -3.354 5.092 3.915 1.00 0.48 O ATOM 217 CB GLU A 15 -4.333 5.156 6.906 1.00 0.32 C ATOM 218 CG GLU A 15 -3.054 4.771 7.630 1.00 1.30 C ATOM 219 CD GLU A 15 -2.432 5.939 8.371 1.00 1.98 C ATOM 220 OE1 GLU A 15 -1.628 6.670 7.756 1.00 2.96 O ATOM 221 OE2 GLU A 15 -2.750 6.121 9.564 1.00 2.07 O ATOM 0 H GLU A 15 -5.933 5.683 4.934 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.814 7.159 6.360 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -5.067 5.495 7.637 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.749 4.271 6.425 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -3.268 3.969 8.337 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.337 4.378 6.909 1.00 1.30 H new ATOM 228 N LYS A 16 -1.848 6.309 5.025 1.00 0.20 N ATOM 229 CA LYS A 16 -0.771 5.958 4.104 1.00 0.23 C ATOM 230 C LYS A 16 0.604 5.995 4.783 1.00 0.25 C ATOM 231 O LYS A 16 1.280 7.023 4.753 1.00 0.35 O ATOM 232 CB LYS A 16 -0.774 6.929 2.928 1.00 0.32 C ATOM 233 CG LYS A 16 -0.868 8.388 3.347 1.00 0.41 C ATOM 234 CD LYS A 16 -0.709 9.321 2.158 1.00 0.50 C ATOM 235 CE LYS A 16 0.697 9.255 1.586 1.00 1.43 C ATOM 236 NZ LYS A 16 1.716 9.743 2.555 1.00 2.13 N ATOM 0 H LYS A 16 -1.578 6.937 5.782 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.948 4.938 3.762 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.136 6.784 2.345 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.613 6.692 2.274 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.830 8.569 3.826 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.098 8.605 4.087 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -1.431 9.055 1.386 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -0.932 10.343 2.463 1.00 0.50 H new ATOM 0 HE2 LYS A 16 0.926 8.227 1.305 1.00 1.43 H new ATOM 0 HE3 LYS A 16 0.747 9.853 0.676 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 2.611 9.923 2.057 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 1.382 10.624 2.996 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 1.868 9.024 3.291 1.00 2.13 H new ATOM 250 N ARG A 17 1.021 4.886 5.391 1.00 0.22 N ATOM 251 CA ARG A 17 2.324 4.836 6.063 1.00 0.31 C ATOM 252 C ARG A 17 2.865 3.410 6.107 1.00 0.30 C ATOM 253 O ARG A 17 2.561 2.664 7.038 1.00 0.33 O ATOM 254 CB ARG A 17 2.207 5.391 7.484 1.00 0.41 C ATOM 255 CG ARG A 17 3.534 5.462 8.222 1.00 1.20 C ATOM 256 CD ARG A 17 3.370 6.069 9.606 1.00 1.68 C ATOM 257 NE ARG A 17 4.649 6.209 10.296 1.00 2.30 N ATOM 258 CZ ARG A 17 4.775 6.722 11.516 1.00 3.07 C ATOM 259 NH1 ARG A 17 3.704 7.145 12.173 1.00 3.46 N ATOM 260 NH2 ARG A 17 5.972 6.814 12.078 1.00 3.83 N ATOM 0 H ARG A 17 0.486 4.019 5.434 1.00 0.22 H new ATOM 0 HA ARG A 17 3.021 5.450 5.493 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.772 6.389 7.440 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.518 4.767 8.053 1.00 0.41 H new ATOM 0 HG2 ARG A 17 3.956 4.461 8.310 1.00 1.20 H new ATOM 0 HG3 ARG A 17 4.241 6.057 7.644 1.00 1.20 H new ATOM 0 HD2 ARG A 17 2.896 7.047 9.519 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.704 5.443 10.200 1.00 1.68 H new ATOM 0 HE ARG A 17 5.492 5.896 9.815 1.00 2.30 H new ATOM 0 HH11 ARG A 17 2.782 7.077 11.743 1.00 3.46 H new ATOM 0 HH12 ARG A 17 3.802 7.538 13.109 1.00 3.46 H new ATOM 0 HH21 ARG A 17 6.798 6.491 11.574 1.00 3.83 H new ATOM 0 HH22 ARG A 17 6.067 7.208 13.014 1.00 3.83 H new ATOM 274 N GLY A 18 3.666 3.017 5.113 1.00 0.29 N ATOM 275 CA GLY A 18 4.178 1.661 5.113 1.00 0.28 C ATOM 276 C GLY A 18 5.507 1.481 4.414 1.00 0.32 C ATOM 277 O GLY A 18 6.469 2.195 4.683 1.00 0.41 O ATOM 0 H GLY A 18 3.961 3.599 4.329 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.279 1.327 6.145 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.443 1.011 4.638 1.00 0.28 H new ATOM 281 N LYS A 19 5.539 0.484 3.529 1.00 0.30 N ATOM 282 CA LYS A 19 6.716 0.122 2.759 1.00 0.36 C ATOM 283 C LYS A 19 6.391 0.143 1.257 1.00 0.45 C ATOM 284 O LYS A 19 5.984 1.168 0.730 1.00 0.76 O ATOM 285 CB LYS A 19 7.128 -1.260 3.233 1.00 0.29 C ATOM 286 CG LYS A 19 7.633 -1.274 4.661 1.00 0.37 C ATOM 287 CD LYS A 19 7.930 -2.685 5.110 1.00 0.33 C ATOM 288 CE LYS A 19 8.408 -2.720 6.553 1.00 0.51 C ATOM 289 NZ LYS A 19 9.674 -1.959 6.736 1.00 1.13 N ATOM 0 H LYS A 19 4.729 -0.102 3.328 1.00 0.30 H new ATOM 0 HA LYS A 19 7.534 0.828 2.906 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.276 -1.935 3.149 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.907 -1.646 2.575 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.534 -0.665 4.739 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.888 -0.827 5.319 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.034 -3.297 5.007 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.690 -3.122 4.463 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.637 -2.304 7.201 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.558 -3.755 6.861 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.074 -2.171 7.672 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.354 -2.234 5.999 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.480 -0.940 6.665 1.00 1.13 H new ATOM 303 N GLY A 20 6.571 -0.977 0.566 1.00 0.47 N ATOM 304 CA GLY A 20 6.247 -1.034 -0.832 1.00 0.51 C ATOM 305 C GLY A 20 4.819 -1.457 -0.962 1.00 0.42 C ATOM 306 O GLY A 20 4.069 -0.975 -1.807 1.00 0.48 O ATOM 0 H GLY A 20 6.937 -1.845 0.958 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.399 -0.060 -1.298 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.901 -1.739 -1.346 1.00 0.51 H new ATOM 310 N LYS A 21 4.476 -2.398 -0.104 1.00 0.33 N ATOM 311 CA LYS A 21 3.129 -2.918 -0.013 1.00 0.33 C ATOM 312 C LYS A 21 2.755 -3.241 1.446 1.00 0.27 C ATOM 313 O LYS A 21 1.680 -3.777 1.699 1.00 0.32 O ATOM 314 CB LYS A 21 2.979 -4.151 -0.902 1.00 0.46 C ATOM 315 CG LYS A 21 3.118 -3.835 -2.383 1.00 0.88 C ATOM 316 CD LYS A 21 4.538 -4.073 -2.872 1.00 1.58 C ATOM 317 CE LYS A 21 4.686 -3.731 -4.346 1.00 2.52 C ATOM 318 NZ LYS A 21 4.306 -2.320 -4.630 1.00 3.41 N ATOM 0 H LYS A 21 5.129 -2.825 0.553 1.00 0.33 H new ATOM 0 HA LYS A 21 2.440 -2.150 -0.366 1.00 0.33 H new ATOM 0 HB2 LYS A 21 3.731 -4.888 -0.621 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.004 -4.605 -0.723 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.427 -4.454 -2.955 1.00 0.88 H new ATOM 0 HG3 LYS A 21 2.839 -2.797 -2.562 1.00 0.88 H new ATOM 0 HD2 LYS A 21 5.231 -3.469 -2.286 1.00 1.58 H new ATOM 0 HD3 LYS A 21 4.809 -5.116 -2.711 1.00 1.58 H new ATOM 0 HE2 LYS A 21 5.718 -3.898 -4.656 1.00 2.52 H new ATOM 0 HE3 LYS A 21 4.063 -4.401 -4.938 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.988 -1.904 -5.296 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 3.354 -2.294 -5.048 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 4.310 -1.774 -3.745 1.00 3.41 H new ATOM 332 N ASP A 22 3.625 -2.875 2.407 1.00 0.21 N ATOM 333 CA ASP A 22 3.363 -3.117 3.820 1.00 0.23 C ATOM 334 C ASP A 22 2.574 -1.978 4.430 1.00 0.21 C ATOM 335 O ASP A 22 2.404 -1.902 5.644 1.00 0.26 O ATOM 336 CB ASP A 22 4.661 -3.238 4.599 1.00 0.26 C ATOM 337 CG ASP A 22 4.445 -3.683 6.034 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.270 -2.806 6.906 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.454 -4.904 6.287 1.00 1.22 O ATOM 0 H ASP A 22 4.514 -2.411 2.220 1.00 0.21 H new ATOM 0 HA ASP A 22 2.795 -4.045 3.879 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.316 -3.950 4.097 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.173 -2.276 4.595 1.00 0.26 H new ATOM 344 N VAL A 23 2.111 -1.093 3.583 1.00 0.17 N ATOM 345 CA VAL A 23 1.357 0.047 4.013 1.00 0.18 C ATOM 346 C VAL A 23 -0.123 -0.263 4.094 1.00 0.16 C ATOM 347 O VAL A 23 -0.638 -1.109 3.363 1.00 0.18 O ATOM 348 CB VAL A 23 1.583 1.207 3.046 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.931 0.927 1.700 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.068 2.497 3.646 1.00 0.23 C ATOM 0 H VAL A 23 2.249 -1.147 2.574 1.00 0.17 H new ATOM 0 HA VAL A 23 1.701 0.320 5.011 1.00 0.18 H new ATOM 0 HB VAL A 23 2.654 1.313 2.876 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.106 1.768 1.029 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.361 0.023 1.269 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.142 0.789 1.837 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.235 3.316 2.946 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.001 2.404 3.847 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.596 2.702 4.577 1.00 0.23 H new ATOM 360 N GLU A 24 -0.805 0.455 4.957 1.00 0.18 N ATOM 361 CA GLU A 24 -2.227 0.258 5.135 1.00 0.22 C ATOM 362 C GLU A 24 -2.991 1.443 4.569 1.00 0.24 C ATOM 363 O GLU A 24 -3.111 2.486 5.211 1.00 0.48 O ATOM 364 CB GLU A 24 -2.575 0.069 6.606 1.00 0.34 C ATOM 365 CG GLU A 24 -1.902 1.073 7.529 1.00 0.45 C ATOM 366 CD GLU A 24 -2.288 0.879 8.983 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.701 -0.007 9.639 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.177 1.613 9.463 1.00 1.22 O ATOM 0 H GLU A 24 -0.399 1.181 5.547 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.514 -0.646 4.598 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.656 0.146 6.727 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.291 -0.938 6.911 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.820 0.984 7.429 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.169 2.083 7.218 1.00 0.45 H new ATOM 375 N TYR A 25 -3.503 1.273 3.364 1.00 0.18 N ATOM 376 CA TYR A 25 -4.247 2.319 2.694 1.00 0.22 C ATOM 377 C TYR A 25 -5.738 2.012 2.735 1.00 0.30 C ATOM 378 O TYR A 25 -6.138 0.854 2.744 1.00 0.65 O ATOM 379 CB TYR A 25 -3.791 2.442 1.242 1.00 0.23 C ATOM 380 CG TYR A 25 -2.649 3.414 1.033 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.368 3.105 1.467 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.852 4.645 0.429 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.320 3.991 1.304 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.810 5.539 0.264 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.557 5.195 0.595 1.00 0.25 C ATOM 386 OH TYR A 25 0.490 6.100 0.550 1.00 0.30 O ATOM 0 H TYR A 25 -3.415 0.411 2.826 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.061 3.261 3.209 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.487 1.459 0.883 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.638 2.756 0.632 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.186 2.152 1.942 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.840 4.910 0.082 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.657 3.771 1.708 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.007 6.523 -0.135 1.00 0.25 H new ATOM 0 HH TYR A 25 0.308 6.777 -0.135 1.00 0.30 H new ATOM 396 N LEU A 26 -6.554 3.048 2.748 1.00 0.19 N ATOM 397 CA LEU A 26 -7.991 2.884 2.772 1.00 0.19 C ATOM 398 C LEU A 26 -8.491 2.803 1.352 1.00 0.17 C ATOM 399 O LEU A 26 -7.824 3.269 0.436 1.00 0.17 O ATOM 400 CB LEU A 26 -8.653 4.058 3.493 1.00 0.20 C ATOM 401 CG LEU A 26 -10.162 4.175 3.277 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.845 4.749 4.506 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.465 5.017 2.045 1.00 0.96 C ATOM 0 H LEU A 26 -6.241 4.019 2.742 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.244 1.970 3.310 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.459 3.966 4.562 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.180 4.983 3.162 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.559 3.173 3.111 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.918 4.822 4.326 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.664 4.097 5.361 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.444 5.741 4.715 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.544 5.088 1.909 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.049 6.016 2.176 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.019 4.551 1.167 1.00 0.96 H new ATOM 415 N VAL A 27 -9.649 2.211 1.147 1.00 0.18 N ATOM 416 CA VAL A 27 -10.156 2.117 -0.199 1.00 0.18 C ATOM 417 C VAL A 27 -11.663 2.274 -0.301 1.00 0.18 C ATOM 418 O VAL A 27 -12.430 1.417 0.138 1.00 0.22 O ATOM 419 CB VAL A 27 -9.671 0.834 -0.925 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.520 0.167 -0.190 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.782 -0.179 -1.210 1.00 0.36 C ATOM 0 H VAL A 27 -10.238 1.801 1.871 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.729 2.974 -0.719 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.315 1.181 -1.895 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.211 -0.727 -0.732 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.681 0.859 -0.124 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.841 -0.110 0.814 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.362 -1.047 -1.719 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.237 -0.494 -0.271 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.540 0.281 -1.844 1.00 0.36 H new ATOM 431 N ARG A 28 -12.070 3.393 -0.871 1.00 0.16 N ATOM 432 CA ARG A 28 -13.468 3.635 -1.127 1.00 0.18 C ATOM 433 C ARG A 28 -13.770 2.958 -2.430 1.00 0.16 C ATOM 434 O ARG A 28 -13.890 3.601 -3.472 1.00 0.20 O ATOM 435 CB ARG A 28 -13.771 5.120 -1.227 1.00 0.21 C ATOM 436 CG ARG A 28 -13.125 5.954 -0.133 1.00 1.14 C ATOM 437 CD ARG A 28 -13.639 7.385 -0.140 1.00 1.22 C ATOM 438 NE ARG A 28 -13.076 8.173 0.954 1.00 1.99 N ATOM 439 CZ ARG A 28 -13.254 9.483 1.086 1.00 2.29 C ATOM 440 NH1 ARG A 28 -13.966 10.152 0.190 1.00 2.04 N ATOM 441 NH2 ARG A 28 -12.718 10.126 2.114 1.00 3.27 N ATOM 0 H ARG A 28 -11.448 4.146 -1.164 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.080 3.249 -0.312 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.433 5.486 -2.197 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.851 5.264 -1.191 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.326 5.500 0.837 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.043 5.955 -0.267 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.390 7.855 -1.091 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.726 7.380 -0.062 1.00 1.22 H new ATOM 0 HE ARG A 28 -12.515 7.690 1.656 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.379 9.661 -0.603 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -14.101 11.158 0.294 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -12.168 9.615 2.805 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -12.855 11.132 2.214 1.00 3.27 H new ATOM 455 N TRP A 29 -13.870 1.638 -2.340 1.00 0.19 N ATOM 456 CA TRP A 29 -14.111 0.763 -3.478 1.00 0.25 C ATOM 457 C TRP A 29 -14.856 1.464 -4.593 1.00 0.25 C ATOM 458 O TRP A 29 -16.081 1.506 -4.606 1.00 0.30 O ATOM 459 CB TRP A 29 -14.907 -0.441 -3.005 1.00 0.34 C ATOM 460 CG TRP A 29 -14.702 -1.662 -3.851 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.875 -1.777 -4.931 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.338 -2.937 -3.693 1.00 0.67 C ATOM 463 NE1 TRP A 29 -13.954 -3.046 -5.452 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.846 -3.776 -4.710 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.275 -3.450 -2.792 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.257 -5.100 -4.850 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.683 -4.765 -2.932 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.175 -5.575 -3.953 1.00 1.31 C ATOM 0 H TRP A 29 -13.784 1.137 -1.456 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.147 0.455 -3.882 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.628 -0.670 -1.976 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.967 -0.187 -2.999 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.250 -0.986 -5.319 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.434 -3.389 -6.259 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.673 -2.832 -2.001 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.866 -5.728 -5.637 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.406 -5.173 -2.241 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.514 -6.597 -4.035 1.00 1.31 H new ATOM 479 N LYS A 30 -14.074 2.073 -5.489 1.00 0.25 N ATOM 480 CA LYS A 30 -14.611 2.784 -6.666 1.00 0.30 C ATOM 481 C LYS A 30 -15.944 2.193 -7.142 1.00 0.36 C ATOM 482 O LYS A 30 -16.826 2.918 -7.600 1.00 0.42 O ATOM 483 CB LYS A 30 -13.605 2.747 -7.819 1.00 0.35 C ATOM 484 CG LYS A 30 -13.983 3.659 -8.976 1.00 0.69 C ATOM 485 CD LYS A 30 -12.920 3.661 -10.062 1.00 1.11 C ATOM 486 CE LYS A 30 -13.314 4.561 -11.221 1.00 1.70 C ATOM 487 NZ LYS A 30 -13.582 5.955 -10.774 1.00 2.46 N ATOM 0 H LYS A 30 -13.056 2.091 -5.425 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.787 3.815 -6.358 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.623 3.035 -7.444 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.519 1.724 -8.185 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -14.934 3.335 -9.399 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.128 4.674 -8.607 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -11.971 3.998 -9.644 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.766 2.645 -10.424 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -12.517 4.565 -11.965 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.202 4.159 -11.708 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -13.194 6.623 -11.470 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.608 6.101 -10.688 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -13.131 6.116 -9.851 1.00 2.46 H new ATOM 501 N ASP A 31 -16.072 0.873 -7.036 1.00 0.39 N ATOM 502 CA ASP A 31 -17.299 0.184 -7.423 1.00 0.48 C ATOM 503 C ASP A 31 -17.890 -0.542 -6.216 1.00 0.45 C ATOM 504 O ASP A 31 -18.125 -1.750 -6.256 1.00 0.52 O ATOM 505 CB ASP A 31 -17.022 -0.811 -8.551 1.00 0.59 C ATOM 506 CG ASP A 31 -18.283 -1.496 -9.040 1.00 1.31 C ATOM 507 OD1 ASP A 31 -18.935 -0.954 -9.958 1.00 1.92 O ATOM 508 OD2 ASP A 31 -18.621 -2.572 -8.504 1.00 2.02 O ATOM 0 H ASP A 31 -15.338 0.258 -6.684 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.016 0.922 -7.782 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.549 -0.290 -9.383 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -16.315 -1.564 -8.202 1.00 0.59 H new ATOM 513 N GLY A 32 -18.129 0.211 -5.144 1.00 0.39 N ATOM 514 CA GLY A 32 -18.669 -0.364 -3.926 1.00 0.40 C ATOM 515 C GLY A 32 -19.664 0.552 -3.239 1.00 0.42 C ATOM 516 O GLY A 32 -20.473 1.209 -3.895 1.00 0.59 O ATOM 0 H GLY A 32 -17.956 1.215 -5.099 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.155 -1.311 -4.160 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.852 -0.586 -3.240 1.00 0.40 H new ATOM 520 N GLY A 33 -19.599 0.592 -1.911 1.00 0.43 N ATOM 521 CA GLY A 33 -20.500 1.435 -1.147 1.00 0.48 C ATOM 522 C GLY A 33 -19.879 1.914 0.152 1.00 0.46 C ATOM 523 O GLY A 33 -19.976 3.092 0.497 1.00 0.86 O ATOM 0 H GLY A 33 -18.937 0.055 -1.351 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.786 2.297 -1.750 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.413 0.882 -0.928 1.00 0.48 H new ATOM 527 N ASP A 34 -19.240 0.998 0.875 1.00 0.45 N ATOM 528 CA ASP A 34 -18.602 1.331 2.143 1.00 0.40 C ATOM 529 C ASP A 34 -17.122 1.645 1.942 1.00 0.38 C ATOM 530 O ASP A 34 -16.636 1.701 0.812 1.00 0.62 O ATOM 531 CB ASP A 34 -18.755 0.176 3.135 1.00 0.55 C ATOM 532 CG ASP A 34 -20.207 -0.158 3.412 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.804 -0.917 2.619 1.00 2.13 O ATOM 534 OD2 ASP A 34 -20.749 0.339 4.421 1.00 1.40 O ATOM 0 H ASP A 34 -19.151 0.019 0.603 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.094 2.217 2.545 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.250 -0.707 2.742 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.260 0.436 4.071 1.00 0.55 H new ATOM 539 N CYS A 35 -16.410 1.848 3.046 1.00 0.40 N ATOM 540 CA CYS A 35 -14.985 2.158 2.992 1.00 0.44 C ATOM 541 C CYS A 35 -14.242 1.511 4.158 1.00 0.39 C ATOM 542 O CYS A 35 -14.610 1.696 5.318 1.00 0.61 O ATOM 543 CB CYS A 35 -14.772 3.673 3.016 1.00 0.72 C ATOM 544 SG CYS A 35 -15.622 4.557 1.687 1.00 1.60 S ATOM 0 H CYS A 35 -16.796 1.803 3.989 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.586 1.755 2.061 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -15.115 4.063 3.975 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.704 3.880 2.951 1.00 0.72 H new ATOM 0 HG CYS A 35 -16.111 3.701 0.840 1.00 1.60 H new ATOM 550 N GLU A 36 -13.197 0.752 3.843 1.00 0.32 N ATOM 551 CA GLU A 36 -12.401 0.082 4.868 1.00 0.43 C ATOM 552 C GLU A 36 -10.909 0.308 4.633 1.00 0.34 C ATOM 553 O GLU A 36 -10.516 0.976 3.677 1.00 0.36 O ATOM 554 CB GLU A 36 -12.711 -1.416 4.890 1.00 0.63 C ATOM 555 CG GLU A 36 -14.158 -1.731 5.232 1.00 1.20 C ATOM 556 CD GLU A 36 -14.461 -3.215 5.173 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.022 -3.948 6.084 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.136 -3.646 4.215 1.00 2.27 O ATOM 0 H GLU A 36 -12.881 0.585 2.888 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.665 0.510 5.835 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.476 -1.842 3.915 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.060 -1.903 5.616 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.381 -1.358 6.232 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.814 -1.202 4.541 1.00 1.20 H new ATOM 565 N TRP A 37 -10.083 -0.253 5.513 1.00 0.40 N ATOM 566 CA TRP A 37 -8.636 -0.102 5.414 1.00 0.33 C ATOM 567 C TRP A 37 -7.978 -1.330 4.789 1.00 0.35 C ATOM 568 O TRP A 37 -8.476 -2.448 4.913 1.00 0.46 O ATOM 569 CB TRP A 37 -8.044 0.135 6.803 1.00 0.38 C ATOM 570 CG TRP A 37 -8.605 1.340 7.491 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.046 2.489 6.902 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.782 1.519 8.901 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.488 3.370 7.858 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.335 2.799 9.094 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.526 0.721 10.021 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.637 3.297 10.359 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -8.826 1.218 11.275 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.377 2.494 11.436 1.00 0.70 C ATOM 0 H TRP A 37 -10.393 -0.817 6.304 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.438 0.754 4.769 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.225 -0.744 7.422 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -6.963 0.246 6.715 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.047 2.678 5.839 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.869 4.299 7.677 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.102 -0.266 9.908 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.061 4.282 10.485 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.632 0.611 12.147 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.602 2.852 12.430 1.00 0.70 H new ATOM 589 N VAL A 38 -6.851 -1.102 4.119 1.00 0.28 N ATOM 590 CA VAL A 38 -6.095 -2.180 3.491 1.00 0.37 C ATOM 591 C VAL A 38 -5.084 -2.744 4.480 1.00 0.36 C ATOM 592 O VAL A 38 -4.767 -2.107 5.485 1.00 0.31 O ATOM 593 CB VAL A 38 -5.367 -1.693 2.219 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.425 -2.760 1.673 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.377 -1.286 1.161 1.00 0.46 C ATOM 0 H VAL A 38 -6.441 -0.176 3.997 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.798 -2.960 3.199 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.765 -0.825 2.488 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.929 -2.384 0.778 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.677 -3.005 2.427 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.995 -3.655 1.423 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.852 -0.944 0.269 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.004 -2.141 0.908 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -7.002 -0.480 1.545 1.00 0.46 H new ATOM 605 N LYS A 39 -4.578 -3.936 4.197 1.00 0.46 N ATOM 606 CA LYS A 39 -3.623 -4.572 5.086 1.00 0.48 C ATOM 607 C LYS A 39 -2.220 -4.008 4.941 1.00 0.38 C ATOM 608 O LYS A 39 -1.508 -4.300 3.978 1.00 0.45 O ATOM 609 CB LYS A 39 -3.617 -6.086 4.866 1.00 0.63 C ATOM 610 CG LYS A 39 -2.739 -6.844 5.847 1.00 0.67 C ATOM 611 CD LYS A 39 -2.815 -8.345 5.615 1.00 1.09 C ATOM 612 CE LYS A 39 -1.981 -9.109 6.631 1.00 1.61 C ATOM 613 NZ LYS A 39 -2.057 -10.581 6.418 1.00 2.32 N ATOM 0 H LYS A 39 -4.812 -4.477 3.365 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.945 -4.357 6.105 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.638 -6.459 4.943 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.277 -6.295 3.852 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.706 -6.511 5.746 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -3.049 -6.616 6.867 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.853 -8.671 5.676 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.466 -8.577 4.609 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -0.942 -8.786 6.564 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -2.325 -8.870 7.637 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -1.475 -11.065 7.131 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -3.045 -10.894 6.507 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -1.704 -10.813 5.467 1.00 2.32 H new ATOM 627 N GLY A 40 -1.836 -3.196 5.919 1.00 0.32 N ATOM 628 CA GLY A 40 -0.515 -2.608 5.928 1.00 0.27 C ATOM 629 C GLY A 40 0.488 -3.449 6.685 1.00 0.28 C ATOM 630 O GLY A 40 1.261 -2.939 7.496 1.00 0.35 O ATOM 0 H GLY A 40 -2.423 -2.934 6.711 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.173 -2.476 4.902 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.565 -1.616 6.377 1.00 0.27 H new ATOM 634 N VAL A 41 0.455 -4.746 6.430 1.00 0.29 N ATOM 635 CA VAL A 41 1.384 -5.676 7.050 1.00 0.39 C ATOM 636 C VAL A 41 2.233 -6.357 5.980 1.00 0.38 C ATOM 637 O VAL A 41 3.080 -7.193 6.292 1.00 0.45 O ATOM 638 CB VAL A 41 0.663 -6.771 7.858 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.577 -7.327 8.938 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.632 -6.247 8.464 1.00 0.51 C ATOM 0 H VAL A 41 -0.211 -5.182 5.792 1.00 0.29 H new ATOM 0 HA VAL A 41 2.005 -5.093 7.730 1.00 0.39 H new ATOM 0 HB VAL A 41 0.406 -7.579 7.173 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.050 -8.099 9.498 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.466 -7.756 8.477 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.871 -6.525 9.615 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.118 -7.043 9.028 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.411 -5.413 9.130 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.296 -5.909 7.668 1.00 0.51 H new ATOM 650 N HIS A 42 2.001 -5.996 4.715 1.00 0.35 N ATOM 651 CA HIS A 42 2.741 -6.587 3.615 1.00 0.40 C ATOM 652 C HIS A 42 4.155 -6.071 3.589 1.00 0.36 C ATOM 653 O HIS A 42 4.532 -5.270 2.738 1.00 0.31 O ATOM 654 CB HIS A 42 2.011 -6.344 2.298 1.00 0.43 C ATOM 655 CG HIS A 42 1.517 -7.602 1.652 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.184 -7.953 1.618 1.00 1.35 N ATOM 657 CD2 HIS A 42 2.182 -8.596 1.016 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.050 -9.109 0.992 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.247 -9.519 0.617 1.00 1.17 N ATOM 0 H HIS A 42 1.309 -5.301 4.436 1.00 0.35 H new ATOM 0 HA HIS A 42 2.799 -7.666 3.761 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.166 -5.680 2.477 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.681 -5.829 1.609 1.00 0.43 H new ATOM 0 HD2 HIS A 42 3.248 -8.652 0.853 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -0.880 -9.629 0.817 1.00 1.32 H new ATOM 0 HE2 HIS A 42 1.446 -10.383 0.112 1.00 1.17 H new ATOM 668 N VAL A 43 4.932 -6.622 4.517 1.00 0.43 N ATOM 669 CA VAL A 43 6.329 -6.257 4.713 1.00 0.44 C ATOM 670 C VAL A 43 7.169 -6.418 3.464 1.00 0.44 C ATOM 671 O VAL A 43 7.943 -7.366 3.331 1.00 0.54 O ATOM 672 CB VAL A 43 6.961 -7.087 5.849 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.403 -6.665 6.089 1.00 1.49 C ATOM 674 CG2 VAL A 43 6.142 -6.955 7.124 1.00 1.34 C ATOM 0 H VAL A 43 4.604 -7.342 5.161 1.00 0.43 H new ATOM 0 HA VAL A 43 6.322 -5.199 4.977 1.00 0.44 H new ATOM 0 HB VAL A 43 6.962 -8.135 5.548 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.828 -7.264 6.894 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.983 -6.817 5.179 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.432 -5.611 6.366 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.602 -7.547 7.915 1.00 1.34 H new ATOM 0 HG22 VAL A 43 6.107 -5.909 7.427 1.00 1.34 H new ATOM 0 HG23 VAL A 43 5.129 -7.315 6.944 1.00 1.34 H new ATOM 684 N ALA A 44 7.017 -5.467 2.556 1.00 0.36 N ATOM 685 CA ALA A 44 7.788 -5.447 1.334 1.00 0.42 C ATOM 686 C ALA A 44 9.043 -4.625 1.557 1.00 0.41 C ATOM 687 O ALA A 44 9.375 -3.736 0.772 1.00 0.45 O ATOM 688 CB ALA A 44 6.964 -4.885 0.188 1.00 0.48 C ATOM 0 H ALA A 44 6.358 -4.694 2.649 1.00 0.36 H new ATOM 0 HA ALA A 44 8.070 -6.465 1.064 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.563 -4.879 -0.722 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.081 -5.505 0.037 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.656 -3.867 0.426 1.00 0.48 H new ATOM 694 N GLU A 45 9.737 -4.939 2.645 1.00 0.43 N ATOM 695 CA GLU A 45 10.954 -4.230 3.018 1.00 0.49 C ATOM 696 C GLU A 45 11.879 -4.098 1.824 1.00 0.53 C ATOM 697 O GLU A 45 12.662 -3.163 1.734 1.00 0.62 O ATOM 698 CB GLU A 45 11.674 -4.953 4.159 1.00 0.58 C ATOM 699 CG GLU A 45 12.280 -6.287 3.752 1.00 1.27 C ATOM 700 CD GLU A 45 11.236 -7.300 3.321 1.00 1.96 C ATOM 701 OE1 GLU A 45 10.878 -7.310 2.126 1.00 2.44 O ATOM 702 OE2 GLU A 45 10.776 -8.080 4.181 1.00 2.42 O ATOM 0 H GLU A 45 9.474 -5.686 3.288 1.00 0.43 H new ATOM 0 HA GLU A 45 10.674 -3.233 3.359 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.463 -4.308 4.545 1.00 0.58 H new ATOM 0 HB3 GLU A 45 10.970 -5.118 4.975 1.00 0.58 H new ATOM 0 HG2 GLU A 45 12.984 -6.127 2.935 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.850 -6.692 4.588 1.00 1.27 H new ATOM 709 N ASP A 46 11.772 -5.042 0.908 1.00 0.54 N ATOM 710 CA ASP A 46 12.589 -5.019 -0.298 1.00 0.62 C ATOM 711 C ASP A 46 12.017 -4.015 -1.274 1.00 0.65 C ATOM 712 O ASP A 46 12.743 -3.230 -1.866 1.00 0.75 O ATOM 713 CB ASP A 46 12.639 -6.403 -0.931 1.00 0.68 C ATOM 714 CG ASP A 46 13.603 -6.474 -2.099 1.00 1.64 C ATOM 715 OD1 ASP A 46 13.266 -5.945 -3.179 1.00 2.48 O ATOM 716 OD2 ASP A 46 14.694 -7.059 -1.934 1.00 1.96 O ATOM 0 H ASP A 46 11.131 -5.833 0.972 1.00 0.54 H new ATOM 0 HA ASP A 46 13.606 -4.726 -0.036 1.00 0.62 H new ATOM 0 HB2 ASP A 46 12.933 -7.133 -0.177 1.00 0.68 H new ATOM 0 HB3 ASP A 46 11.641 -6.680 -1.271 1.00 0.68 H new ATOM 721 N VAL A 47 10.706 -4.034 -1.425 1.00 0.62 N ATOM 722 CA VAL A 47 10.046 -3.109 -2.321 1.00 0.72 C ATOM 723 C VAL A 47 10.205 -1.684 -1.832 1.00 0.75 C ATOM 724 O VAL A 47 10.144 -0.770 -2.632 1.00 0.88 O ATOM 725 CB VAL A 47 8.549 -3.409 -2.434 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.885 -2.465 -3.427 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.324 -4.859 -2.830 1.00 0.76 C ATOM 0 H VAL A 47 10.081 -4.678 -0.940 1.00 0.62 H new ATOM 0 HA VAL A 47 10.515 -3.228 -3.298 1.00 0.72 H new ATOM 0 HB VAL A 47 8.091 -3.248 -1.458 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.822 -2.695 -3.492 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.014 -1.436 -3.092 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.344 -2.588 -4.408 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.254 -5.054 -2.905 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.797 -5.051 -3.793 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.760 -5.514 -2.076 1.00 0.76 H new ATOM 737 N ALA A 48 10.356 -1.538 -0.507 1.00 0.68 N ATOM 738 CA ALA A 48 10.523 -0.246 0.174 1.00 0.77 C ATOM 739 C ALA A 48 11.994 0.122 0.383 1.00 0.86 C ATOM 740 O ALA A 48 12.446 1.174 -0.073 1.00 0.99 O ATOM 741 CB ALA A 48 9.805 -0.274 1.513 1.00 0.70 C ATOM 0 H ALA A 48 10.366 -2.331 0.134 1.00 0.68 H new ATOM 0 HA ALA A 48 10.087 0.518 -0.470 1.00 0.77 H new ATOM 0 HB1 ALA A 48 9.932 0.686 2.014 1.00 0.70 H new ATOM 0 HB2 ALA A 48 8.743 -0.462 1.353 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.224 -1.066 2.134 1.00 0.70 H new ATOM 747 N LYS A 49 12.742 -0.744 1.076 1.00 0.81 N ATOM 748 CA LYS A 49 14.156 -0.476 1.360 1.00 0.92 C ATOM 749 C LYS A 49 14.899 -0.124 0.083 1.00 0.98 C ATOM 750 O LYS A 49 15.676 0.827 0.040 1.00 1.11 O ATOM 751 CB LYS A 49 14.817 -1.681 2.031 1.00 0.90 C ATOM 752 CG LYS A 49 16.287 -1.469 2.355 1.00 1.34 C ATOM 753 CD LYS A 49 16.888 -2.690 3.036 1.00 2.07 C ATOM 754 CE LYS A 49 16.821 -3.916 2.140 1.00 2.67 C ATOM 755 NZ LYS A 49 17.444 -5.107 2.781 1.00 3.35 N ATOM 0 H LYS A 49 12.396 -1.629 1.448 1.00 0.81 H new ATOM 0 HA LYS A 49 14.205 0.372 2.043 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.281 -1.913 2.951 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.719 -2.548 1.378 1.00 0.90 H new ATOM 0 HG2 LYS A 49 16.836 -1.255 1.438 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.397 -0.599 3.002 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.926 -2.487 3.300 1.00 2.07 H new ATOM 0 HD3 LYS A 49 16.356 -2.888 3.966 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.780 -4.135 1.902 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.326 -3.705 1.198 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.378 -5.922 2.138 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.444 -4.908 2.986 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.946 -5.324 3.668 1.00 3.35 H new ATOM 769 N ASP A 50 14.652 -0.897 -0.956 1.00 0.91 N ATOM 770 CA ASP A 50 15.278 -0.661 -2.243 1.00 1.00 C ATOM 771 C ASP A 50 14.542 0.473 -2.957 1.00 1.12 C ATOM 772 O ASP A 50 15.075 1.107 -3.867 1.00 1.28 O ATOM 773 CB ASP A 50 15.276 -1.950 -3.075 1.00 0.94 C ATOM 774 CG ASP A 50 15.584 -1.713 -4.543 1.00 1.38 C ATOM 775 OD1 ASP A 50 14.652 -1.358 -5.295 1.00 1.45 O ATOM 776 OD2 ASP A 50 16.757 -1.883 -4.939 1.00 2.00 O ATOM 0 H ASP A 50 14.020 -1.697 -0.934 1.00 0.91 H new ATOM 0 HA ASP A 50 16.318 -0.364 -2.104 1.00 1.00 H new ATOM 0 HB2 ASP A 50 16.010 -2.642 -2.663 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.301 -2.430 -2.987 1.00 0.94 H new ATOM 781 N TYR A 51 13.303 0.711 -2.527 1.00 1.07 N ATOM 782 CA TYR A 51 12.477 1.759 -3.065 1.00 1.22 C ATOM 783 C TYR A 51 13.078 3.110 -2.767 1.00 1.37 C ATOM 784 O TYR A 51 13.555 3.813 -3.657 1.00 1.51 O ATOM 785 CB TYR A 51 11.116 1.683 -2.399 1.00 1.20 C ATOM 786 CG TYR A 51 9.930 1.802 -3.338 1.00 1.26 C ATOM 787 CD1 TYR A 51 10.070 2.321 -4.622 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.666 1.380 -2.940 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.985 2.415 -5.474 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.581 1.471 -3.787 1.00 1.18 C ATOM 791 CZ TYR A 51 7.746 1.989 -5.053 1.00 1.57 C ATOM 792 OH TYR A 51 6.665 2.081 -5.899 1.00 1.77 O ATOM 0 H TYR A 51 12.853 0.170 -1.789 1.00 1.07 H new ATOM 0 HA TYR A 51 12.396 1.634 -4.145 1.00 1.22 H new ATOM 0 HB2 TYR A 51 11.043 0.735 -1.865 1.00 1.20 H new ATOM 0 HB3 TYR A 51 11.049 2.475 -1.653 1.00 1.20 H new ATOM 0 HD1 TYR A 51 11.041 2.655 -4.958 1.00 1.68 H new ATOM 0 HD2 TYR A 51 8.531 0.973 -1.949 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.110 2.821 -6.467 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.607 1.138 -3.459 1.00 1.18 H new ATOM 0 HH TYR A 51 5.862 2.301 -5.381 1.00 1.77 H new ATOM 802 N GLU A 52 13.080 3.436 -1.479 1.00 1.35 N ATOM 803 CA GLU A 52 13.569 4.715 -1.016 1.00 1.51 C ATOM 804 C GLU A 52 15.076 4.694 -0.792 1.00 1.55 C ATOM 805 O GLU A 52 15.796 5.582 -1.248 1.00 1.70 O ATOM 806 CB GLU A 52 12.854 5.124 0.275 1.00 1.52 C ATOM 807 CG GLU A 52 13.241 4.284 1.482 1.00 1.43 C ATOM 808 CD GLU A 52 12.475 4.675 2.730 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.835 5.696 3.352 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.516 3.959 3.087 1.00 1.20 O ATOM 0 H GLU A 52 12.744 2.822 -0.737 1.00 1.35 H new ATOM 0 HA GLU A 52 13.356 5.448 -1.794 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.075 6.170 0.486 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.777 5.050 0.122 1.00 1.52 H new ATOM 0 HG2 GLU A 52 13.059 3.232 1.262 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.310 4.390 1.667 1.00 1.43 H new ATOM 817 N ASP A 53 15.540 3.675 -0.084 1.00 1.43 N ATOM 818 CA ASP A 53 16.956 3.530 0.223 1.00 1.48 C ATOM 819 C ASP A 53 17.739 3.009 -0.978 1.00 1.47 C ATOM 820 O ASP A 53 18.832 3.492 -1.272 1.00 1.59 O ATOM 821 CB ASP A 53 17.126 2.590 1.415 1.00 1.40 C ATOM 822 CG ASP A 53 17.681 3.298 2.636 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.920 3.343 2.785 1.00 1.84 O ATOM 824 OD2 ASP A 53 16.875 3.807 3.444 1.00 2.30 O ATOM 0 H ASP A 53 14.952 2.931 0.291 1.00 1.43 H new ATOM 0 HA ASP A 53 17.355 4.513 0.473 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.163 2.145 1.663 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.793 1.773 1.138 1.00 1.40 H new ATOM 829 N GLY A 54 17.177 2.023 -1.669 1.00 1.36 N ATOM 830 CA GLY A 54 17.846 1.460 -2.830 1.00 1.37 C ATOM 831 C GLY A 54 18.304 2.525 -3.805 1.00 1.49 C ATOM 832 O GLY A 54 19.469 2.556 -4.201 1.00 1.61 O ATOM 0 H GLY A 54 16.274 1.604 -1.448 1.00 1.36 H new ATOM 0 HA2 GLY A 54 18.707 0.877 -2.503 1.00 1.37 H new ATOM 0 HA3 GLY A 54 17.170 0.773 -3.338 1.00 1.37 H new