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+ -163:sc= -0.0171 (180deg=-0.321) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.038 (180deg=-0.262) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 12:sc= -0.98! USER MOD Single : A 30 LYS NZ :NH3+ -135:sc= -0.0658 (180deg=-0.42) USER MOD Single : A 35 CYS SG : rot 24:sc= 0.0132 USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= -0.0218 (180deg=-0.204) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.637 3.729 0.616 1.00 0.41 N ATOM 55 CA PHE A 5 4.237 3.371 0.784 1.00 0.40 C ATOM 56 C PHE A 5 3.514 3.320 -0.562 1.00 0.40 C ATOM 57 O PHE A 5 3.847 4.064 -1.484 1.00 0.65 O ATOM 58 CB PHE A 5 3.555 4.386 1.695 1.00 0.52 C ATOM 59 CG PHE A 5 3.770 5.810 1.270 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.191 6.294 0.108 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.555 6.661 2.030 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.391 7.604 -0.287 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.758 7.971 1.640 1.00 1.82 C ATOM 64 CZ PHE A 5 4.175 8.443 0.480 1.00 1.82 C ATOM 0 HA PHE A 5 4.189 2.379 1.234 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.485 4.180 1.719 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.927 4.258 2.711 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.577 5.642 -0.495 1.00 1.61 H new ATOM 0 HD2 PHE A 5 5.014 6.297 2.937 1.00 1.24 H new ATOM 0 HE1 PHE A 5 2.934 7.971 -1.195 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.372 8.625 2.241 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.332 9.467 0.173 1.00 1.82 H new ATOM 74 N GLU A 6 2.523 2.439 -0.665 1.00 0.26 N ATOM 75 CA GLU A 6 1.741 2.301 -1.891 1.00 0.29 C ATOM 76 C GLU A 6 0.250 2.312 -1.574 1.00 0.27 C ATOM 77 O GLU A 6 -0.180 1.756 -0.566 1.00 0.32 O ATOM 78 CB GLU A 6 2.105 1.010 -2.619 1.00 0.35 C ATOM 79 CG GLU A 6 1.281 0.777 -3.873 1.00 1.04 C ATOM 80 CD GLU A 6 1.513 1.843 -4.926 1.00 1.84 C ATOM 81 OE1 GLU A 6 0.803 2.870 -4.900 1.00 2.36 O ATOM 82 OE2 GLU A 6 2.409 1.652 -5.776 1.00 2.41 O ATOM 0 H GLU A 6 2.242 1.809 0.086 1.00 0.26 H new ATOM 0 HA GLU A 6 1.973 3.146 -2.539 1.00 0.29 H new ATOM 0 HB2 GLU A 6 3.161 1.037 -2.886 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.969 0.167 -1.941 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.527 -0.200 -4.289 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.223 0.755 -3.610 1.00 1.04 H new ATOM 89 N TYR A 7 -0.543 2.923 -2.445 1.00 0.26 N ATOM 90 CA TYR A 7 -1.969 3.008 -2.219 1.00 0.26 C ATOM 91 C TYR A 7 -2.720 1.817 -2.795 1.00 0.24 C ATOM 92 O TYR A 7 -2.871 1.682 -4.011 1.00 0.32 O ATOM 93 CB TYR A 7 -2.511 4.310 -2.801 1.00 0.31 C ATOM 94 CG TYR A 7 -2.364 4.425 -4.301 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.175 4.860 -4.870 1.00 1.25 C ATOM 96 CD2 TYR A 7 -3.418 4.107 -5.146 1.00 1.40 C ATOM 97 CE1 TYR A 7 -1.039 4.974 -6.241 1.00 1.45 C ATOM 98 CE2 TYR A 7 -3.292 4.218 -6.518 1.00 1.70 C ATOM 99 CZ TYR A 7 -2.101 4.652 -7.060 1.00 1.28 C ATOM 100 OH TYR A 7 -1.972 4.768 -8.425 1.00 1.73 O ATOM 0 H TYR A 7 -0.220 3.362 -3.307 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.130 2.994 -1.141 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.566 4.399 -2.542 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -1.996 5.148 -2.331 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.342 5.114 -4.231 1.00 1.25 H new ATOM 0 HD2 TYR A 7 -4.352 3.767 -4.724 1.00 1.40 H new ATOM 0 HE1 TYR A 7 -0.107 5.313 -6.668 1.00 1.45 H new ATOM 0 HE2 TYR A 7 -4.122 3.966 -7.162 1.00 1.70 H new ATOM 0 HH TYR A 7 -2.810 4.501 -8.857 1.00 1.73 H new ATOM 110 N ALA A 8 -3.187 0.953 -1.898 1.00 0.23 N ATOM 111 CA ALA A 8 -3.955 -0.223 -2.284 1.00 0.26 C ATOM 112 C ALA A 8 -5.434 0.136 -2.310 1.00 0.28 C ATOM 113 O ALA A 8 -6.260 -0.528 -1.685 1.00 0.38 O ATOM 114 CB ALA A 8 -3.696 -1.357 -1.300 1.00 0.35 C ATOM 0 H ALA A 8 -3.045 1.048 -0.892 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.650 -0.555 -3.277 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.273 -2.233 -1.595 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.634 -1.605 -1.301 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -3.995 -1.045 -0.299 1.00 0.35 H new ATOM 120 N GLU A 9 -5.758 1.198 -3.044 1.00 0.25 N ATOM 121 CA GLU A 9 -7.114 1.696 -3.120 1.00 0.32 C ATOM 122 C GLU A 9 -7.743 1.511 -4.480 1.00 0.33 C ATOM 123 O GLU A 9 -7.073 1.463 -5.511 1.00 0.44 O ATOM 124 CB GLU A 9 -7.086 3.164 -2.685 1.00 0.41 C ATOM 125 CG GLU A 9 -7.879 4.149 -3.530 1.00 0.36 C ATOM 126 CD GLU A 9 -7.302 4.340 -4.920 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.279 5.044 -5.047 1.00 2.65 O ATOM 128 OE2 GLU A 9 -7.873 3.784 -5.883 1.00 2.80 O ATOM 0 H GLU A 9 -5.086 1.730 -3.597 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.751 1.115 -2.453 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.456 3.221 -1.661 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.047 3.492 -2.667 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.908 3.799 -3.615 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.911 5.112 -3.021 1.00 0.36 H new ATOM 135 N VAL A 10 -9.058 1.404 -4.442 1.00 0.24 N ATOM 136 CA VAL A 10 -9.840 1.241 -5.631 1.00 0.27 C ATOM 137 C VAL A 10 -10.246 2.595 -6.194 1.00 0.27 C ATOM 138 O VAL A 10 -10.342 2.772 -7.407 1.00 0.35 O ATOM 139 CB VAL A 10 -11.060 0.366 -5.361 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.867 0.166 -6.636 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.614 -0.969 -4.775 1.00 0.31 C ATOM 0 H VAL A 10 -9.604 1.429 -3.581 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.229 0.736 -6.379 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.705 0.864 -4.637 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.733 -0.461 -6.424 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.202 1.133 -7.010 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.245 -0.318 -7.388 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.488 -1.592 -4.583 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.956 -1.475 -5.481 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.079 -0.796 -3.841 1.00 0.31 H new ATOM 151 N ASP A 11 -10.488 3.546 -5.301 1.00 0.23 N ATOM 152 CA ASP A 11 -10.839 4.900 -5.710 1.00 0.26 C ATOM 153 C ASP A 11 -10.220 5.963 -4.796 1.00 0.24 C ATOM 154 O ASP A 11 -9.780 7.008 -5.272 1.00 0.28 O ATOM 155 CB ASP A 11 -12.356 5.075 -5.725 1.00 0.31 C ATOM 156 CG ASP A 11 -12.783 6.377 -6.376 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.868 7.397 -5.662 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.029 6.374 -7.600 1.00 2.19 O ATOM 0 H ASP A 11 -10.448 3.406 -4.292 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.436 5.040 -6.713 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.810 4.240 -6.258 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.733 5.043 -4.703 1.00 0.31 H new ATOM 163 N GLU A 12 -10.180 5.700 -3.488 1.00 0.21 N ATOM 164 CA GLU A 12 -9.656 6.694 -2.534 1.00 0.23 C ATOM 165 C GLU A 12 -9.129 6.061 -1.249 1.00 0.23 C ATOM 166 O GLU A 12 -9.554 4.983 -0.867 1.00 0.29 O ATOM 167 CB GLU A 12 -10.742 7.712 -2.192 1.00 0.26 C ATOM 168 CG GLU A 12 -11.046 8.685 -3.319 1.00 0.31 C ATOM 169 CD GLU A 12 -9.862 9.567 -3.666 1.00 1.19 C ATOM 170 OE1 GLU A 12 -9.630 10.562 -2.948 1.00 1.09 O ATOM 171 OE2 GLU A 12 -9.164 9.261 -4.656 1.00 2.18 O ATOM 0 H GLU A 12 -10.496 4.827 -3.066 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.815 7.187 -3.022 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.656 7.180 -1.927 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.435 8.275 -1.311 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -11.349 8.126 -4.204 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.890 9.313 -3.034 1.00 0.31 H new ATOM 178 N ILE A 13 -8.221 6.760 -0.569 1.00 0.22 N ATOM 179 CA ILE A 13 -7.640 6.259 0.680 1.00 0.22 C ATOM 180 C ILE A 13 -7.724 7.323 1.778 1.00 0.27 C ATOM 181 O ILE A 13 -8.400 8.340 1.622 1.00 0.34 O ATOM 182 CB ILE A 13 -6.156 5.838 0.487 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.251 7.065 0.339 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.030 4.972 -0.744 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.522 7.852 -0.926 1.00 0.34 C ATOM 0 H ILE A 13 -7.871 7.673 -0.860 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.216 5.383 0.977 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.842 5.280 1.369 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.388 7.717 1.202 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.209 6.744 0.344 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.989 4.678 -0.877 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.646 4.081 -0.626 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.364 5.531 -1.618 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.849 8.708 -0.973 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.358 7.214 -1.794 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.554 8.201 -0.923 1.00 0.34 H new ATOM 197 N VAL A 14 -7.033 7.074 2.885 1.00 0.25 N ATOM 198 CA VAL A 14 -7.003 8.007 4.005 1.00 0.30 C ATOM 199 C VAL A 14 -5.684 7.876 4.760 1.00 0.27 C ATOM 200 O VAL A 14 -4.955 8.851 4.940 1.00 0.30 O ATOM 201 CB VAL A 14 -8.187 7.781 4.968 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.070 8.672 6.198 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.504 8.033 4.249 1.00 0.67 C ATOM 0 H VAL A 14 -6.483 6.228 3.031 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.092 9.015 3.599 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.162 6.744 5.302 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.917 8.492 6.860 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.143 8.445 6.725 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.065 9.718 5.891 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.332 7.870 4.939 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.530 9.061 3.887 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.595 7.349 3.405 1.00 0.67 H new ATOM 213 N GLU A 15 -5.390 6.659 5.196 1.00 0.28 N ATOM 214 CA GLU A 15 -4.150 6.379 5.913 1.00 0.27 C ATOM 215 C GLU A 15 -3.075 5.943 4.925 1.00 0.26 C ATOM 216 O GLU A 15 -3.357 5.213 3.985 1.00 0.48 O ATOM 217 CB GLU A 15 -4.377 5.284 6.959 1.00 0.32 C ATOM 218 CG GLU A 15 -5.432 5.639 7.994 1.00 1.30 C ATOM 219 CD GLU A 15 -5.728 4.492 8.939 1.00 1.98 C ATOM 220 OE1 GLU A 15 -5.012 4.358 9.954 1.00 2.07 O ATOM 221 OE2 GLU A 15 -6.678 3.729 8.666 1.00 2.96 O ATOM 0 H GLU A 15 -5.994 5.847 5.066 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.823 7.285 6.424 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.672 4.365 6.452 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.435 5.079 7.468 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -5.096 6.502 8.569 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -6.350 5.933 7.486 1.00 1.30 H new ATOM 228 N LYS A 16 -1.849 6.413 5.109 1.00 0.20 N ATOM 229 CA LYS A 16 -0.768 6.046 4.197 1.00 0.23 C ATOM 230 C LYS A 16 0.606 6.079 4.878 1.00 0.25 C ATOM 231 O LYS A 16 1.280 7.110 4.861 1.00 0.35 O ATOM 232 CB LYS A 16 -0.766 6.996 3.003 1.00 0.32 C ATOM 233 CG LYS A 16 -0.918 8.458 3.387 1.00 0.41 C ATOM 234 CD LYS A 16 -0.912 9.359 2.163 1.00 0.50 C ATOM 235 CE LYS A 16 -1.165 10.809 2.538 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.507 10.996 3.158 1.00 2.13 N ATOM 0 H LYS A 16 -1.578 7.039 5.867 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.948 5.022 3.870 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.165 6.869 2.450 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.577 6.720 2.329 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.849 8.596 3.937 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.107 8.746 4.056 1.00 0.41 H new ATOM 0 HD2 LYS A 16 0.048 9.276 1.654 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.676 9.025 1.460 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.394 11.144 3.232 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -1.086 11.433 1.648 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -2.762 12.004 3.136 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -3.214 10.448 2.627 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.483 10.666 4.144 1.00 2.13 H new ATOM 250 N ARG A 17 1.027 4.964 5.475 1.00 0.22 N ATOM 251 CA ARG A 17 2.325 4.909 6.150 1.00 0.31 C ATOM 252 C ARG A 17 2.861 3.480 6.200 1.00 0.30 C ATOM 253 O ARG A 17 2.549 2.732 7.125 1.00 0.33 O ATOM 254 CB ARG A 17 2.206 5.491 7.559 1.00 0.41 C ATOM 255 CG ARG A 17 1.224 4.752 8.455 1.00 1.20 C ATOM 256 CD ARG A 17 0.898 5.558 9.703 1.00 1.68 C ATOM 257 NE ARG A 17 0.169 6.784 9.391 1.00 2.30 N ATOM 258 CZ ARG A 17 -0.475 7.509 10.301 1.00 3.07 C ATOM 259 NH1 ARG A 17 -0.474 7.132 11.572 1.00 3.46 N ATOM 260 NH2 ARG A 17 -1.119 8.611 9.941 1.00 3.83 N ATOM 0 H ARG A 17 0.495 4.094 5.506 1.00 0.22 H new ATOM 0 HA ARG A 17 3.035 5.508 5.579 1.00 0.31 H new ATOM 0 HB2 ARG A 17 3.189 5.480 8.029 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.899 6.534 7.485 1.00 0.41 H new ATOM 0 HG2 ARG A 17 0.307 4.548 7.902 1.00 1.20 H new ATOM 0 HG3 ARG A 17 1.645 3.788 8.742 1.00 1.20 H new ATOM 0 HD2 ARG A 17 0.305 4.947 10.384 1.00 1.68 H new ATOM 0 HD3 ARG A 17 1.822 5.809 10.223 1.00 1.68 H new ATOM 0 HE ARG A 17 0.153 7.102 8.422 1.00 2.30 H new ATOM 0 HH11 ARG A 17 0.021 6.285 11.852 1.00 3.46 H new ATOM 0 HH12 ARG A 17 -0.968 7.689 12.269 1.00 3.46 H new ATOM 0 HH21 ARG A 17 -1.121 8.904 8.964 1.00 3.83 H new ATOM 0 HH22 ARG A 17 -1.612 9.165 10.641 1.00 3.83 H new ATOM 274 N GLY A 18 3.662 3.083 5.214 1.00 0.29 N ATOM 275 CA GLY A 18 4.165 1.726 5.219 1.00 0.28 C ATOM 276 C GLY A 18 5.487 1.533 4.513 1.00 0.32 C ATOM 277 O GLY A 18 6.448 2.271 4.731 1.00 0.41 O ATOM 0 H GLY A 18 3.964 3.663 4.431 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.271 1.397 6.253 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.423 1.078 4.753 1.00 0.28 H new ATOM 281 N LYS A 19 5.515 0.503 3.673 1.00 0.30 N ATOM 282 CA LYS A 19 6.684 0.131 2.904 1.00 0.36 C ATOM 283 C LYS A 19 6.374 0.251 1.405 1.00 0.45 C ATOM 284 O LYS A 19 6.032 1.323 0.934 1.00 0.76 O ATOM 285 CB LYS A 19 7.037 -1.290 3.298 1.00 0.29 C ATOM 286 CG LYS A 19 7.511 -1.410 4.729 1.00 0.37 C ATOM 287 CD LYS A 19 7.897 -2.834 5.041 1.00 0.33 C ATOM 288 CE LYS A 19 8.334 -2.986 6.487 1.00 0.51 C ATOM 289 NZ LYS A 19 9.517 -2.138 6.799 1.00 1.13 N ATOM 0 H LYS A 19 4.710 -0.102 3.509 1.00 0.30 H new ATOM 0 HA LYS A 19 7.530 0.787 3.106 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.164 -1.927 3.156 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.815 -1.663 2.632 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.365 -0.752 4.892 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.723 -1.084 5.408 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.052 -3.493 4.844 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.706 -3.146 4.380 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.509 -2.716 7.146 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.573 -4.031 6.687 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.909 -2.415 7.722 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.240 -2.266 6.063 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.229 -1.139 6.831 1.00 1.13 H new ATOM 303 N GLY A 20 6.501 -0.832 0.651 1.00 0.47 N ATOM 304 CA GLY A 20 6.161 -0.788 -0.744 1.00 0.51 C ATOM 305 C GLY A 20 4.735 -1.219 -0.881 1.00 0.42 C ATOM 306 O GLY A 20 3.948 -0.653 -1.636 1.00 0.48 O ATOM 0 H GLY A 20 6.834 -1.736 0.986 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.295 0.219 -1.138 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.815 -1.445 -1.318 1.00 0.51 H new ATOM 310 N LYS A 21 4.431 -2.252 -0.119 1.00 0.33 N ATOM 311 CA LYS A 21 3.097 -2.808 -0.045 1.00 0.33 C ATOM 312 C LYS A 21 2.721 -3.142 1.407 1.00 0.27 C ATOM 313 O LYS A 21 1.633 -3.653 1.661 1.00 0.32 O ATOM 314 CB LYS A 21 2.991 -4.051 -0.925 1.00 0.46 C ATOM 315 CG LYS A 21 2.021 -3.884 -2.082 1.00 0.88 C ATOM 316 CD LYS A 21 0.618 -3.557 -1.593 1.00 1.58 C ATOM 317 CE LYS A 21 0.010 -4.712 -0.814 1.00 2.52 C ATOM 318 NZ LYS A 21 -1.191 -4.288 -0.044 1.00 3.41 N ATOM 0 H LYS A 21 5.111 -2.732 0.471 1.00 0.33 H new ATOM 0 HA LYS A 21 2.394 -2.060 -0.412 1.00 0.33 H new ATOM 0 HB2 LYS A 21 3.978 -4.295 -1.319 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.675 -4.896 -0.313 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.372 -3.089 -2.740 1.00 0.88 H new ATOM 0 HG3 LYS A 21 1.997 -4.800 -2.673 1.00 0.88 H new ATOM 0 HD2 LYS A 21 0.651 -2.669 -0.961 1.00 1.58 H new ATOM 0 HD3 LYS A 21 -0.018 -3.318 -2.445 1.00 1.58 H new ATOM 0 HE2 LYS A 21 -0.263 -5.511 -1.503 1.00 2.52 H new ATOM 0 HE3 LYS A 21 0.754 -5.121 -0.131 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 -1.577 -5.103 0.474 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 -0.925 -3.543 0.631 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 -1.911 -3.921 -0.698 1.00 3.41 H new ATOM 332 N ASP A 22 3.602 -2.805 2.365 1.00 0.21 N ATOM 333 CA ASP A 22 3.349 -3.074 3.772 1.00 0.23 C ATOM 334 C ASP A 22 2.581 -1.937 4.413 1.00 0.21 C ATOM 335 O ASP A 22 2.438 -1.874 5.631 1.00 0.26 O ATOM 336 CB ASP A 22 4.658 -3.261 4.536 1.00 0.26 C ATOM 337 CG ASP A 22 4.458 -3.945 5.875 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.299 -4.034 6.334 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.457 -4.406 6.460 1.00 1.22 O ATOM 0 H ASP A 22 4.494 -2.346 2.180 1.00 0.21 H new ATOM 0 HA ASP A 22 2.759 -3.989 3.821 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.347 -3.850 3.931 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.124 -2.289 4.695 1.00 0.26 H new ATOM 344 N VAL A 23 2.103 -1.035 3.590 1.00 0.17 N ATOM 345 CA VAL A 23 1.360 0.096 4.061 1.00 0.18 C ATOM 346 C VAL A 23 -0.122 -0.212 4.146 1.00 0.16 C ATOM 347 O VAL A 23 -0.638 -1.063 3.421 1.00 0.18 O ATOM 348 CB VAL A 23 1.592 1.294 3.141 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.889 1.102 1.805 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.143 2.571 3.810 1.00 0.23 C ATOM 0 H VAL A 23 2.221 -1.069 2.577 1.00 0.17 H new ATOM 0 HA VAL A 23 1.712 0.335 5.064 1.00 0.18 H new ATOM 0 HB VAL A 23 2.662 1.370 2.945 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.071 1.969 1.170 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.275 0.207 1.316 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.183 0.992 1.970 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.316 3.413 3.140 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.080 2.505 4.043 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.708 2.718 4.730 1.00 0.23 H new ATOM 360 N GLU A 24 -0.798 0.509 5.009 1.00 0.18 N ATOM 361 CA GLU A 24 -2.220 0.314 5.199 1.00 0.22 C ATOM 362 C GLU A 24 -2.988 1.512 4.663 1.00 0.24 C ATOM 363 O GLU A 24 -3.101 2.542 5.327 1.00 0.48 O ATOM 364 CB GLU A 24 -2.543 0.096 6.675 1.00 0.34 C ATOM 365 CG GLU A 24 -1.825 1.060 7.604 1.00 0.45 C ATOM 366 CD GLU A 24 -2.070 0.751 9.068 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.330 -0.083 9.630 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.003 1.342 9.651 1.00 1.22 O ATOM 0 H GLU A 24 -0.387 1.238 5.593 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.523 -0.576 4.648 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.618 0.196 6.822 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.278 -0.925 6.949 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.754 1.023 7.403 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.154 2.077 7.391 1.00 0.45 H new ATOM 375 N TYR A 25 -3.509 1.366 3.456 1.00 0.18 N ATOM 376 CA TYR A 25 -4.253 2.430 2.806 1.00 0.22 C ATOM 377 C TYR A 25 -5.745 2.139 2.851 1.00 0.30 C ATOM 378 O TYR A 25 -6.156 0.988 2.891 1.00 0.65 O ATOM 379 CB TYR A 25 -3.811 2.570 1.351 1.00 0.23 C ATOM 380 CG TYR A 25 -2.653 3.520 1.138 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.394 3.242 1.645 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.819 4.689 0.411 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.337 4.106 1.431 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.767 5.553 0.188 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.528 5.256 0.700 1.00 0.25 C ATOM 386 OH TYR A 25 0.528 6.112 0.476 1.00 0.30 O ATOM 0 H TYR A 25 -3.429 0.513 2.903 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.053 3.360 3.337 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.533 1.587 0.972 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.659 2.912 0.758 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.237 2.338 2.215 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.793 4.928 0.011 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.638 3.879 1.837 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.917 6.456 -0.385 1.00 0.25 H new ATOM 0 HH TYR A 25 1.366 5.672 0.731 1.00 0.30 H new ATOM 396 N LEU A 26 -6.551 3.184 2.821 1.00 0.19 N ATOM 397 CA LEU A 26 -7.989 3.032 2.836 1.00 0.19 C ATOM 398 C LEU A 26 -8.472 2.901 1.413 1.00 0.17 C ATOM 399 O LEU A 26 -7.788 3.326 0.486 1.00 0.17 O ATOM 400 CB LEU A 26 -8.649 4.233 3.515 1.00 0.20 C ATOM 401 CG LEU A 26 -10.154 4.357 3.277 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.841 4.975 4.484 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.430 5.167 2.021 1.00 0.96 C ATOM 0 H LEU A 26 -6.229 4.151 2.786 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.258 2.140 3.402 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.469 4.170 4.588 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.164 5.143 3.163 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.563 3.357 3.133 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.911 5.054 4.293 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.674 4.347 5.359 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.431 5.968 4.667 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.506 5.245 1.867 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.006 6.165 2.131 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -9.976 4.673 1.162 1.00 0.96 H new ATOM 415 N VAL A 27 -9.631 2.306 1.213 1.00 0.18 N ATOM 416 CA VAL A 27 -10.112 2.153 -0.140 1.00 0.18 C ATOM 417 C VAL A 27 -11.614 2.335 -0.284 1.00 0.18 C ATOM 418 O VAL A 27 -12.409 1.501 0.153 1.00 0.22 O ATOM 419 CB VAL A 27 -9.631 0.825 -0.788 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.527 0.165 0.023 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.750 -0.181 -1.069 1.00 0.36 C ATOM 0 H VAL A 27 -10.237 1.933 1.944 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.660 2.975 -0.696 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.233 1.124 -1.758 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.220 -0.760 -0.465 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.673 0.839 0.092 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.895 -0.058 1.024 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.327 -1.078 -1.521 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.246 -0.444 -0.135 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.475 0.262 -1.752 1.00 0.36 H new ATOM 431 N ARG A 28 -11.987 3.449 -0.891 1.00 0.16 N ATOM 432 CA ARG A 28 -13.374 3.713 -1.185 1.00 0.18 C ATOM 433 C ARG A 28 -13.680 2.970 -2.448 1.00 0.16 C ATOM 434 O ARG A 28 -13.752 3.555 -3.528 1.00 0.20 O ATOM 435 CB ARG A 28 -13.631 5.198 -1.383 1.00 0.21 C ATOM 436 CG ARG A 28 -15.086 5.600 -1.209 1.00 1.14 C ATOM 437 CD ARG A 28 -15.288 7.077 -1.505 1.00 1.22 C ATOM 438 NE ARG A 28 -16.685 7.480 -1.368 1.00 1.99 N ATOM 439 CZ ARG A 28 -17.095 8.743 -1.430 1.00 2.29 C ATOM 440 NH1 ARG A 28 -16.217 9.719 -1.617 1.00 2.04 N ATOM 441 NH2 ARG A 28 -18.384 9.031 -1.302 1.00 3.27 N ATOM 0 H ARG A 28 -11.343 4.182 -1.188 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.006 3.393 -0.357 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.022 5.760 -0.675 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -13.302 5.483 -2.382 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -15.712 5.004 -1.873 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -15.406 5.384 -0.190 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -14.673 7.669 -0.828 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.947 7.293 -2.517 1.00 1.22 H new ATOM 0 HE ARG A 28 -17.384 6.753 -1.217 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -15.225 9.501 -1.714 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -16.533 10.688 -1.664 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -19.062 8.283 -1.156 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -18.697 10.001 -1.350 1.00 3.27 H new ATOM 455 N TRP A 29 -13.834 1.663 -2.285 1.00 0.19 N ATOM 456 CA TRP A 29 -14.095 0.741 -3.378 1.00 0.25 C ATOM 457 C TRP A 29 -14.811 1.407 -4.536 1.00 0.25 C ATOM 458 O TRP A 29 -16.035 1.491 -4.556 1.00 0.30 O ATOM 459 CB TRP A 29 -14.929 -0.413 -2.854 1.00 0.34 C ATOM 460 CG TRP A 29 -14.763 -1.675 -3.642 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.906 -1.882 -4.683 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.476 -2.904 -3.457 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.040 -3.164 -5.158 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.997 -3.812 -4.421 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.470 -3.324 -2.570 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.482 -5.114 -4.522 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.950 -4.616 -2.671 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.455 -5.499 -3.641 1.00 1.31 C ATOM 0 H TRP A 29 -13.780 1.208 -1.374 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.137 0.385 -3.757 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.659 -0.604 -1.815 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.980 -0.124 -2.862 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.222 -1.145 -5.077 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.513 -3.568 -5.933 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.856 -2.651 -1.819 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -15.103 -5.795 -5.269 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.719 -4.951 -1.991 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.850 -6.503 -3.694 1.00 1.31 H new ATOM 479 N LYS A 30 -14.004 1.939 -5.459 1.00 0.25 N ATOM 480 CA LYS A 30 -14.511 2.601 -6.678 1.00 0.30 C ATOM 481 C LYS A 30 -15.863 2.033 -7.122 1.00 0.36 C ATOM 482 O LYS A 30 -16.722 2.762 -7.617 1.00 0.42 O ATOM 483 CB LYS A 30 -13.504 2.444 -7.822 1.00 0.35 C ATOM 484 CG LYS A 30 -13.904 3.186 -9.087 1.00 0.69 C ATOM 485 CD LYS A 30 -12.926 2.925 -10.220 1.00 1.11 C ATOM 486 CE LYS A 30 -13.386 3.579 -11.513 1.00 1.70 C ATOM 487 NZ LYS A 30 -14.723 3.082 -11.942 1.00 2.46 N ATOM 0 H LYS A 30 -12.986 1.926 -5.389 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.646 3.655 -6.436 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.530 2.805 -7.491 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.390 1.385 -8.052 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -14.904 2.877 -9.390 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -13.949 4.256 -8.883 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -11.942 3.306 -9.948 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.821 1.851 -10.371 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -13.427 4.660 -11.379 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -12.656 3.383 -12.299 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.706 2.875 -12.961 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.956 2.215 -11.417 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -15.442 3.808 -11.748 1.00 2.46 H new ATOM 501 N ASP A 31 -16.033 0.726 -6.945 1.00 0.39 N ATOM 502 CA ASP A 31 -17.280 0.056 -7.291 1.00 0.48 C ATOM 503 C ASP A 31 -17.878 -0.600 -6.048 1.00 0.45 C ATOM 504 O ASP A 31 -18.114 -1.807 -6.020 1.00 0.52 O ATOM 505 CB ASP A 31 -17.038 -0.997 -8.375 1.00 0.59 C ATOM 506 CG ASP A 31 -18.300 -1.757 -8.733 1.00 1.31 C ATOM 507 OD1 ASP A 31 -19.082 -1.252 -9.566 1.00 1.92 O ATOM 508 OD2 ASP A 31 -18.507 -2.859 -8.181 1.00 2.02 O ATOM 0 H ASP A 31 -15.318 0.108 -6.562 1.00 0.39 H new ATOM 0 HA ASP A 31 -17.981 0.796 -7.677 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.644 -0.512 -9.268 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -16.279 -1.700 -8.032 1.00 0.59 H new ATOM 513 N GLY A 32 -18.120 0.214 -5.022 1.00 0.39 N ATOM 514 CA GLY A 32 -18.668 -0.291 -3.776 1.00 0.40 C ATOM 515 C GLY A 32 -19.589 0.701 -3.094 1.00 0.42 C ATOM 516 O GLY A 32 -19.992 1.700 -3.689 1.00 0.59 O ATOM 0 H GLY A 32 -17.945 1.219 -5.033 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.216 -1.213 -3.973 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.850 -0.544 -3.101 1.00 0.40 H new ATOM 520 N GLY A 33 -19.919 0.420 -1.837 1.00 0.43 N ATOM 521 CA GLY A 33 -20.789 1.300 -1.078 1.00 0.48 C ATOM 522 C GLY A 33 -20.117 1.830 0.174 1.00 0.46 C ATOM 523 O GLY A 33 -20.288 2.995 0.534 1.00 0.86 O ATOM 0 H GLY A 33 -19.598 -0.404 -1.329 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -21.094 2.137 -1.706 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.696 0.762 -0.802 1.00 0.48 H new ATOM 527 N ASP A 34 -19.351 0.970 0.839 1.00 0.45 N ATOM 528 CA ASP A 34 -18.646 1.353 2.058 1.00 0.40 C ATOM 529 C ASP A 34 -17.137 1.346 1.829 1.00 0.38 C ATOM 530 O ASP A 34 -16.653 0.776 0.851 1.00 0.62 O ATOM 531 CB ASP A 34 -19.004 0.403 3.201 1.00 0.55 C ATOM 532 CG ASP A 34 -18.366 0.813 4.514 1.00 1.31 C ATOM 533 OD1 ASP A 34 -18.994 1.593 5.263 1.00 1.40 O ATOM 534 OD2 ASP A 34 -17.239 0.356 4.795 1.00 2.13 O ATOM 0 H ASP A 34 -19.203 0.002 0.554 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.955 2.363 2.328 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -20.087 0.374 3.320 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.684 -0.607 2.944 1.00 0.55 H new ATOM 539 N CYS A 35 -16.399 1.979 2.734 1.00 0.40 N ATOM 540 CA CYS A 35 -14.946 2.045 2.620 1.00 0.44 C ATOM 541 C CYS A 35 -14.269 1.387 3.819 1.00 0.39 C ATOM 542 O CYS A 35 -14.745 1.488 4.949 1.00 0.61 O ATOM 543 CB CYS A 35 -14.489 3.499 2.501 1.00 0.72 C ATOM 544 SG CYS A 35 -14.954 4.538 3.905 1.00 1.60 S ATOM 0 H CYS A 35 -16.781 2.453 3.553 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.656 1.502 1.721 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.405 3.520 2.391 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.910 3.927 1.591 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.128 3.794 4.957 1.00 1.60 H new ATOM 550 N GLU A 36 -13.152 0.714 3.559 1.00 0.32 N ATOM 551 CA GLU A 36 -12.401 0.039 4.612 1.00 0.43 C ATOM 552 C GLU A 36 -10.903 0.292 4.455 1.00 0.34 C ATOM 553 O GLU A 36 -10.472 0.963 3.518 1.00 0.36 O ATOM 554 CB GLU A 36 -12.687 -1.462 4.590 1.00 0.63 C ATOM 555 CG GLU A 36 -13.318 -1.978 5.874 1.00 1.20 C ATOM 556 CD GLU A 36 -14.610 -1.264 6.216 1.00 1.70 C ATOM 557 OE1 GLU A 36 -15.673 -1.684 5.713 1.00 2.27 O ATOM 558 OE2 GLU A 36 -14.560 -0.285 6.991 1.00 2.22 O ATOM 0 H GLU A 36 -12.747 0.622 2.627 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.720 0.444 5.572 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -13.349 -1.685 3.754 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.755 -1.999 4.411 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -13.513 -3.046 5.775 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -12.612 -1.857 6.696 1.00 1.20 H new ATOM 565 N TRP A 37 -10.117 -0.252 5.378 1.00 0.40 N ATOM 566 CA TRP A 37 -8.669 -0.080 5.351 1.00 0.33 C ATOM 567 C TRP A 37 -7.972 -1.301 4.763 1.00 0.35 C ATOM 568 O TRP A 37 -8.444 -2.429 4.909 1.00 0.46 O ATOM 569 CB TRP A 37 -8.151 0.166 6.768 1.00 0.38 C ATOM 570 CG TRP A 37 -8.803 1.332 7.448 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.111 2.537 6.889 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.223 1.405 8.815 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.699 3.355 7.823 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.779 2.683 9.014 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.184 0.513 9.891 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -10.291 3.090 10.243 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.693 0.919 11.111 1.00 0.71 C ATOM 578 CH2 TRP A 37 -10.240 2.198 11.277 1.00 0.70 C ATOM 0 H TRP A 37 -10.459 -0.817 6.155 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.446 0.778 4.717 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.313 -0.731 7.366 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.075 0.333 6.729 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.920 2.809 5.861 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -10.023 4.308 7.657 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.764 -0.475 9.772 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.713 4.075 10.374 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.668 0.239 11.950 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -10.630 2.485 12.243 1.00 0.70 H new ATOM 589 N VAL A 38 -6.840 -1.068 4.101 1.00 0.28 N ATOM 590 CA VAL A 38 -6.062 -2.153 3.512 1.00 0.37 C ATOM 591 C VAL A 38 -5.072 -2.688 4.532 1.00 0.36 C ATOM 592 O VAL A 38 -4.767 -2.019 5.519 1.00 0.31 O ATOM 593 CB VAL A 38 -5.276 -1.705 2.263 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.485 -2.870 1.687 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.206 -1.123 1.218 1.00 0.46 C ATOM 0 H VAL A 38 -6.443 -0.139 3.960 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.772 -2.924 3.212 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.576 -0.925 2.563 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.936 -2.537 0.806 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.782 -3.238 2.435 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.169 -3.671 1.407 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.627 -0.815 0.347 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.936 -1.876 0.921 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.725 -0.259 1.633 1.00 0.46 H new ATOM 605 N LYS A 39 -4.572 -3.891 4.296 1.00 0.46 N ATOM 606 CA LYS A 39 -3.630 -4.495 5.214 1.00 0.48 C ATOM 607 C LYS A 39 -2.223 -3.953 5.036 1.00 0.38 C ATOM 608 O LYS A 39 -1.546 -4.232 4.046 1.00 0.45 O ATOM 609 CB LYS A 39 -3.639 -6.017 5.066 1.00 0.63 C ATOM 610 CG LYS A 39 -2.696 -6.731 6.020 1.00 0.67 C ATOM 611 CD LYS A 39 -2.807 -8.241 5.883 1.00 1.09 C ATOM 612 CE LYS A 39 -4.240 -8.712 6.067 1.00 1.61 C ATOM 613 NZ LYS A 39 -4.829 -8.216 7.342 1.00 2.32 N ATOM 0 H LYS A 39 -4.803 -4.461 3.482 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.951 -4.232 6.222 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.653 -6.383 5.230 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.369 -6.275 4.042 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.670 -6.420 5.821 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.924 -6.439 7.045 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -2.446 -8.546 4.901 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.167 -8.723 6.622 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -4.846 -8.367 5.229 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -4.268 -9.802 6.054 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -5.704 -8.740 7.547 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.150 -8.359 8.117 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -5.045 -7.203 7.253 1.00 2.32 H new ATOM 627 N GLY A 40 -1.799 -3.168 6.021 1.00 0.32 N ATOM 628 CA GLY A 40 -0.469 -2.601 6.008 1.00 0.27 C ATOM 629 C GLY A 40 0.546 -3.491 6.693 1.00 0.28 C ATOM 630 O GLY A 40 1.382 -3.020 7.465 1.00 0.35 O ATOM 0 H GLY A 40 -2.361 -2.914 6.834 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.160 -2.430 4.977 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.487 -1.629 6.501 1.00 0.27 H new ATOM 634 N VAL A 41 0.454 -4.786 6.425 1.00 0.29 N ATOM 635 CA VAL A 41 1.386 -5.755 6.978 1.00 0.39 C ATOM 636 C VAL A 41 2.196 -6.398 5.857 1.00 0.38 C ATOM 637 O VAL A 41 3.058 -7.241 6.110 1.00 0.45 O ATOM 638 CB VAL A 41 0.666 -6.873 7.752 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.626 -7.556 8.717 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.550 -6.331 8.487 1.00 0.51 C ATOM 0 H VAL A 41 -0.263 -5.191 5.823 1.00 0.29 H new ATOM 0 HA VAL A 41 2.035 -5.214 7.666 1.00 0.39 H new ATOM 0 HB VAL A 41 0.317 -7.615 7.034 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.100 -8.344 9.256 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.456 -7.989 8.159 1.00 0.68 H new ATOM 0 HG13 VAL A 41 2.010 -6.824 9.428 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.041 -7.142 9.026 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.236 -5.563 9.194 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.247 -5.899 7.769 1.00 0.51 H new ATOM 650 N HIS A 42 1.921 -5.995 4.613 1.00 0.35 N ATOM 651 CA HIS A 42 2.620 -6.550 3.469 1.00 0.40 C ATOM 652 C HIS A 42 4.050 -6.078 3.432 1.00 0.36 C ATOM 653 O HIS A 42 4.432 -5.239 2.618 1.00 0.31 O ATOM 654 CB HIS A 42 1.871 -6.221 2.181 1.00 0.43 C ATOM 655 CG HIS A 42 1.370 -7.431 1.459 1.00 0.64 C ATOM 656 ND1 HIS A 42 1.903 -7.874 0.267 1.00 1.35 N ATOM 657 CD2 HIS A 42 0.378 -8.298 1.771 1.00 1.27 C ATOM 658 CE1 HIS A 42 1.258 -8.960 -0.123 1.00 1.32 C ATOM 659 NE2 HIS A 42 0.329 -9.237 0.772 1.00 1.17 N ATOM 0 H HIS A 42 1.222 -5.290 4.381 1.00 0.35 H new ATOM 0 HA HIS A 42 2.648 -7.635 3.565 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.027 -5.572 2.416 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.531 -5.659 1.519 1.00 0.43 H new ATOM 0 HD2 HIS A 42 -0.257 -8.258 2.644 1.00 1.27 H new ATOM 0 HE1 HIS A 42 1.458 -9.525 -1.022 1.00 1.32 H new ATOM 0 HE2 HIS A 42 -0.321 -10.022 0.728 1.00 1.17 H new ATOM 668 N VAL A 43 4.828 -6.673 4.327 1.00 0.43 N ATOM 669 CA VAL A 43 6.239 -6.363 4.484 1.00 0.44 C ATOM 670 C VAL A 43 7.051 -6.605 3.228 1.00 0.44 C ATOM 671 O VAL A 43 7.832 -7.552 3.140 1.00 0.54 O ATOM 672 CB VAL A 43 6.853 -7.148 5.660 1.00 0.55 C ATOM 673 CG1 VAL A 43 6.651 -8.644 5.476 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.330 -6.818 5.826 1.00 1.34 C ATOM 0 H VAL A 43 4.492 -7.391 4.969 1.00 0.43 H new ATOM 0 HA VAL A 43 6.283 -5.295 4.695 1.00 0.44 H new ATOM 0 HB VAL A 43 6.337 -6.845 6.571 1.00 0.55 H new ATOM 0 HG11 VAL A 43 7.093 -9.177 6.318 1.00 1.49 H new ATOM 0 HG12 VAL A 43 5.585 -8.864 5.426 1.00 1.49 H new ATOM 0 HG13 VAL A 43 7.131 -8.965 4.551 1.00 1.49 H new ATOM 0 HG21 VAL A 43 8.738 -7.386 6.662 1.00 1.34 H new ATOM 0 HG22 VAL A 43 8.866 -7.080 4.914 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.445 -5.752 6.021 1.00 1.34 H new ATOM 684 N ALA A 44 6.854 -5.737 2.253 1.00 0.36 N ATOM 685 CA ALA A 44 7.614 -5.790 1.025 1.00 0.42 C ATOM 686 C ALA A 44 8.846 -4.913 1.181 1.00 0.41 C ATOM 687 O ALA A 44 9.128 -4.051 0.348 1.00 0.45 O ATOM 688 CB ALA A 44 6.765 -5.344 -0.156 1.00 0.48 C ATOM 0 H ALA A 44 6.168 -4.983 2.292 1.00 0.36 H new ATOM 0 HA ALA A 44 7.924 -6.816 0.826 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.358 -5.392 -1.069 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.900 -6.000 -0.250 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.428 -4.320 0.004 1.00 0.48 H new ATOM 694 N GLU A 45 9.577 -5.151 2.270 1.00 0.43 N ATOM 695 CA GLU A 45 10.780 -4.386 2.587 1.00 0.49 C ATOM 696 C GLU A 45 11.677 -4.261 1.369 1.00 0.53 C ATOM 697 O GLU A 45 12.462 -3.323 1.256 1.00 0.62 O ATOM 698 CB GLU A 45 11.547 -5.050 3.735 1.00 0.58 C ATOM 699 CG GLU A 45 12.831 -4.329 4.105 1.00 1.27 C ATOM 700 CD GLU A 45 13.579 -5.012 5.234 1.00 1.96 C ATOM 701 OE1 GLU A 45 14.355 -5.948 4.950 1.00 2.44 O ATOM 702 OE2 GLU A 45 13.386 -4.612 6.401 1.00 2.42 O ATOM 0 H GLU A 45 9.353 -5.875 2.953 1.00 0.43 H new ATOM 0 HA GLU A 45 10.474 -3.386 2.896 1.00 0.49 H new ATOM 0 HB2 GLU A 45 10.902 -5.098 4.612 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.784 -6.077 3.457 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.477 -4.272 3.229 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.597 -3.305 4.396 1.00 1.27 H new ATOM 709 N ASP A 46 11.561 -5.218 0.465 1.00 0.54 N ATOM 710 CA ASP A 46 12.348 -5.198 -0.759 1.00 0.62 C ATOM 711 C ASP A 46 11.889 -4.060 -1.650 1.00 0.65 C ATOM 712 O ASP A 46 12.699 -3.374 -2.261 1.00 0.75 O ATOM 713 CB ASP A 46 12.221 -6.527 -1.495 1.00 0.68 C ATOM 714 CG ASP A 46 13.048 -6.568 -2.765 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.284 -6.712 -2.664 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.459 -6.454 -3.860 1.00 2.48 O ATOM 0 H ASP A 46 10.932 -6.016 0.553 1.00 0.54 H new ATOM 0 HA ASP A 46 13.396 -5.045 -0.500 1.00 0.62 H new ATOM 0 HB2 ASP A 46 12.534 -7.336 -0.835 1.00 0.68 H new ATOM 0 HB3 ASP A 46 11.174 -6.704 -1.741 1.00 0.68 H new ATOM 721 N VAL A 47 10.582 -3.857 -1.712 1.00 0.62 N ATOM 722 CA VAL A 47 10.028 -2.783 -2.516 1.00 0.72 C ATOM 723 C VAL A 47 10.438 -1.438 -1.928 1.00 0.75 C ATOM 724 O VAL A 47 10.898 -0.568 -2.633 1.00 0.88 O ATOM 725 CB VAL A 47 8.492 -2.869 -2.583 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.924 -1.721 -3.403 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.059 -4.208 -3.162 1.00 0.76 C ATOM 0 H VAL A 47 9.890 -4.420 -1.217 1.00 0.62 H new ATOM 0 HA VAL A 47 10.420 -2.881 -3.528 1.00 0.72 H new ATOM 0 HB VAL A 47 8.099 -2.789 -1.569 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.837 -1.801 -3.437 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.204 -0.773 -2.944 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.323 -1.765 -4.416 1.00 0.84 H new ATOM 0 HG21 VAL A 47 6.971 -4.252 -3.202 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.464 -4.317 -4.168 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.432 -5.015 -2.531 1.00 0.76 H new ATOM 737 N ALA A 48 10.280 -1.336 -0.614 1.00 0.68 N ATOM 738 CA ALA A 48 10.602 -0.157 0.196 1.00 0.77 C ATOM 739 C ALA A 48 12.101 0.103 0.232 1.00 0.86 C ATOM 740 O ALA A 48 12.558 1.198 -0.098 1.00 0.99 O ATOM 741 CB ALA A 48 10.086 -0.359 1.614 1.00 0.70 C ATOM 0 H ALA A 48 9.908 -2.104 -0.055 1.00 0.68 H new ATOM 0 HA ALA A 48 10.120 0.708 -0.259 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.325 0.517 2.217 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.005 -0.500 1.591 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.558 -1.239 2.051 1.00 0.70 H new ATOM 747 N LYS A 49 12.868 -0.908 0.635 1.00 0.81 N ATOM 748 CA LYS A 49 14.317 -0.774 0.706 1.00 0.92 C ATOM 749 C LYS A 49 14.867 -0.472 -0.678 1.00 0.98 C ATOM 750 O LYS A 49 15.876 0.214 -0.833 1.00 1.11 O ATOM 751 CB LYS A 49 14.955 -2.048 1.267 1.00 0.90 C ATOM 752 CG LYS A 49 14.724 -2.235 2.758 1.00 1.34 C ATOM 753 CD LYS A 49 15.317 -1.087 3.559 1.00 2.07 C ATOM 754 CE LYS A 49 15.187 -1.320 5.056 1.00 2.67 C ATOM 755 NZ LYS A 49 15.744 -0.186 5.845 1.00 3.35 N ATOM 0 H LYS A 49 12.511 -1.822 0.915 1.00 0.81 H new ATOM 0 HA LYS A 49 14.562 0.048 1.378 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.555 -2.911 0.734 1.00 0.90 H new ATOM 0 HB3 LYS A 49 16.027 -2.024 1.074 1.00 0.90 H new ATOM 0 HG2 LYS A 49 13.654 -2.305 2.956 1.00 1.34 H new ATOM 0 HG3 LYS A 49 15.170 -3.175 3.082 1.00 1.34 H new ATOM 0 HD2 LYS A 49 16.369 -0.967 3.299 1.00 2.07 H new ATOM 0 HD3 LYS A 49 14.814 -0.158 3.290 1.00 2.07 H new ATOM 0 HE2 LYS A 49 14.137 -1.459 5.312 1.00 2.67 H new ATOM 0 HE3 LYS A 49 15.705 -2.240 5.327 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 15.636 -0.384 6.860 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 16.753 -0.069 5.620 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 15.233 0.687 5.606 1.00 3.35 H new ATOM 769 N ASP A 50 14.195 -1.008 -1.685 1.00 0.91 N ATOM 770 CA ASP A 50 14.582 -0.789 -3.066 1.00 1.00 C ATOM 771 C ASP A 50 13.841 0.418 -3.644 1.00 1.12 C ATOM 772 O ASP A 50 14.178 0.903 -4.723 1.00 1.28 O ATOM 773 CB ASP A 50 14.291 -2.038 -3.899 1.00 0.94 C ATOM 774 CG ASP A 50 15.083 -2.069 -5.191 1.00 1.38 C ATOM 775 OD1 ASP A 50 16.261 -2.483 -5.156 1.00 2.00 O ATOM 776 OD2 ASP A 50 14.527 -1.677 -6.238 1.00 1.45 O ATOM 0 H ASP A 50 13.374 -1.601 -1.568 1.00 0.91 H new ATOM 0 HA ASP A 50 15.652 -0.586 -3.099 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.525 -2.926 -3.311 1.00 0.94 H new ATOM 0 HB3 ASP A 50 13.226 -2.079 -4.128 1.00 0.94 H new ATOM 781 N TYR A 51 12.824 0.898 -2.920 1.00 1.07 N ATOM 782 CA TYR A 51 12.043 2.033 -3.372 1.00 1.22 C ATOM 783 C TYR A 51 12.721 3.336 -2.991 1.00 1.37 C ATOM 784 O TYR A 51 13.132 4.119 -3.847 1.00 1.51 O ATOM 785 CB TYR A 51 10.633 2.023 -2.794 1.00 1.20 C ATOM 786 CG TYR A 51 9.581 1.449 -3.733 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.944 0.638 -4.805 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.225 1.709 -3.545 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.992 0.107 -5.654 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.270 1.182 -4.392 1.00 1.18 C ATOM 791 CZ TYR A 51 7.654 0.413 -5.458 1.00 1.57 C ATOM 792 OH TYR A 51 6.707 -0.145 -6.285 1.00 1.77 O ATOM 0 H TYR A 51 12.530 0.513 -2.022 1.00 1.07 H new ATOM 0 HA TYR A 51 11.974 1.953 -4.457 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.635 1.445 -1.870 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.352 3.043 -2.531 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.988 0.420 -4.976 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.915 2.335 -2.721 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.288 -0.542 -6.465 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.223 1.376 -4.214 1.00 1.18 H new ATOM 0 HH TYR A 51 5.816 0.166 -6.019 1.00 1.77 H new ATOM 802 N GLU A 52 12.836 3.551 -1.683 1.00 1.35 N ATOM 803 CA GLU A 52 13.451 4.758 -1.153 1.00 1.51 C ATOM 804 C GLU A 52 14.959 4.580 -1.022 1.00 1.55 C ATOM 805 O GLU A 52 15.737 5.446 -1.420 1.00 1.70 O ATOM 806 CB GLU A 52 12.852 5.108 0.212 1.00 1.52 C ATOM 807 CG GLU A 52 13.272 4.161 1.326 1.00 1.43 C ATOM 808 CD GLU A 52 12.640 4.509 2.660 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.993 5.566 3.225 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.796 3.724 3.140 1.00 1.20 O ATOM 0 H GLU A 52 12.508 2.899 -0.970 1.00 1.35 H new ATOM 0 HA GLU A 52 13.252 5.573 -1.849 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.148 6.123 0.479 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.765 5.103 0.134 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.998 3.142 1.054 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.357 4.183 1.426 1.00 1.43 H new ATOM 817 N ASP A 53 15.356 3.446 -0.460 1.00 1.43 N ATOM 818 CA ASP A 53 16.765 3.136 -0.259 1.00 1.48 C ATOM 819 C ASP A 53 17.401 2.581 -1.531 1.00 1.47 C ATOM 820 O ASP A 53 18.621 2.617 -1.690 1.00 1.59 O ATOM 821 CB ASP A 53 16.912 2.136 0.888 1.00 1.40 C ATOM 822 CG ASP A 53 17.008 2.817 2.240 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.065 3.416 2.530 1.00 1.84 O ATOM 824 OD2 ASP A 53 16.027 2.751 3.009 1.00 2.30 O ATOM 0 H ASP A 53 14.717 2.721 -0.133 1.00 1.43 H new ATOM 0 HA ASP A 53 17.286 4.059 -0.006 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.059 1.457 0.886 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.803 1.529 0.726 1.00 1.40 H new ATOM 829 N GLY A 54 16.571 2.067 -2.433 1.00 1.36 N ATOM 830 CA GLY A 54 17.081 1.519 -3.678 1.00 1.37 C ATOM 831 C GLY A 54 17.589 2.597 -4.615 1.00 1.49 C ATOM 832 O GLY A 54 18.632 2.438 -5.250 1.00 1.61 O ATOM 0 H GLY A 54 15.558 2.020 -2.325 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.888 0.819 -3.461 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.292 0.952 -4.173 1.00 1.37 H new