USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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+ 157:sc= 0.0107 (180deg=-0.0226) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.0107 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -136:sc= -0.0645 (180deg=-0.399) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc=-0.00541 (180deg=-0.0978) USER MOD Single : A 25 TYR OH : rot 31:sc= -2.48! USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= -0.0274 (180deg=-0.244) USER MOD Single : A 35 CYS SG : rot 29:sc= 0.0567 USER MOD Single : A 39 LYS NZ :NH3+ -172:sc= -0.0105 (180deg=-0.171) USER MOD Single : A 42 HIS : no HD1:sc= -0.0277 X(o=-0.028,f=-0.0033) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.0298 (180deg=-0.258) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.523 3.814 0.557 1.00 0.41 N ATOM 55 CA PHE A 5 4.125 3.488 0.777 1.00 0.40 C ATOM 56 C PHE A 5 3.378 3.422 -0.554 1.00 0.40 C ATOM 57 O PHE A 5 3.643 4.211 -1.463 1.00 0.65 O ATOM 58 CB PHE A 5 3.483 4.542 1.677 1.00 0.52 C ATOM 59 CG PHE A 5 3.648 5.945 1.163 1.00 0.85 C ATOM 60 CD1 PHE A 5 2.982 6.363 0.023 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.474 6.844 1.820 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.133 7.651 -0.453 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.630 8.134 1.349 1.00 1.82 C ATOM 64 CZ PHE A 5 3.959 8.538 0.211 1.00 1.82 C ATOM 0 HA PHE A 5 4.065 2.514 1.262 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.420 4.323 1.780 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.920 4.474 2.673 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.336 5.673 -0.500 1.00 1.61 H new ATOM 0 HD2 PHE A 5 5.001 6.533 2.710 1.00 1.24 H new ATOM 0 HE1 PHE A 5 2.607 7.964 -1.342 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.276 8.825 1.870 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.080 9.545 -0.159 1.00 1.82 H new ATOM 74 N GLU A 6 2.451 2.480 -0.667 1.00 0.26 N ATOM 75 CA GLU A 6 1.668 2.322 -1.891 1.00 0.29 C ATOM 76 C GLU A 6 0.175 2.248 -1.578 1.00 0.27 C ATOM 77 O GLU A 6 -0.230 1.647 -0.588 1.00 0.32 O ATOM 78 CB GLU A 6 2.109 1.068 -2.643 1.00 0.35 C ATOM 79 CG GLU A 6 1.431 0.904 -3.990 1.00 1.04 C ATOM 80 CD GLU A 6 1.734 2.050 -4.936 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.778 1.996 -5.619 1.00 2.41 O ATOM 82 OE2 GLU A 6 0.926 3.001 -4.994 1.00 2.36 O ATOM 0 H GLU A 6 2.221 1.814 0.071 1.00 0.26 H new ATOM 0 HA GLU A 6 1.843 3.194 -2.521 1.00 0.29 H new ATOM 0 HB2 GLU A 6 3.189 1.102 -2.790 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.898 0.192 -2.029 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.754 -0.033 -4.444 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.353 0.833 -3.844 1.00 1.04 H new ATOM 89 N TYR A 7 -0.648 2.836 -2.438 1.00 0.26 N ATOM 90 CA TYR A 7 -2.080 2.841 -2.215 1.00 0.26 C ATOM 91 C TYR A 7 -2.752 1.616 -2.805 1.00 0.24 C ATOM 92 O TYR A 7 -2.859 1.462 -4.022 1.00 0.32 O ATOM 93 CB TYR A 7 -2.691 4.113 -2.789 1.00 0.31 C ATOM 94 CG TYR A 7 -2.396 4.324 -4.257 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.240 3.815 -5.237 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.273 5.033 -4.663 1.00 1.25 C ATOM 97 CE1 TYR A 7 -2.971 4.006 -6.579 1.00 1.70 C ATOM 98 CE2 TYR A 7 -0.997 5.228 -6.002 1.00 1.45 C ATOM 99 CZ TYR A 7 -1.849 4.713 -6.956 1.00 1.28 C ATOM 100 OH TYR A 7 -1.578 4.906 -8.291 1.00 1.73 O ATOM 0 H TYR A 7 -0.347 3.311 -3.289 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.248 2.813 -1.138 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.771 4.083 -2.646 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.319 4.969 -2.227 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -4.120 3.261 -4.945 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -0.604 5.439 -3.919 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -3.636 3.604 -7.329 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -0.119 5.781 -6.300 1.00 1.45 H new ATOM 0 HH TYR A 7 -0.752 5.425 -8.385 1.00 1.73 H new ATOM 110 N ALA A 8 -3.202 0.744 -1.911 1.00 0.23 N ATOM 111 CA ALA A 8 -3.890 -0.475 -2.300 1.00 0.26 C ATOM 112 C ALA A 8 -5.395 -0.244 -2.271 1.00 0.28 C ATOM 113 O ALA A 8 -6.142 -1.015 -1.669 1.00 0.38 O ATOM 114 CB ALA A 8 -3.502 -1.615 -1.366 1.00 0.35 C ATOM 0 H ALA A 8 -3.100 0.863 -0.903 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.597 -0.748 -3.314 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.023 -2.524 -1.666 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.426 -1.779 -1.420 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -3.779 -1.358 -0.344 1.00 0.35 H new ATOM 120 N GLU A 9 -5.830 0.829 -2.928 1.00 0.25 N ATOM 121 CA GLU A 9 -7.232 1.195 -2.960 1.00 0.32 C ATOM 122 C GLU A 9 -7.815 1.109 -4.345 1.00 0.33 C ATOM 123 O GLU A 9 -7.109 0.950 -5.341 1.00 0.44 O ATOM 124 CB GLU A 9 -7.383 2.592 -2.348 1.00 0.41 C ATOM 125 CG GLU A 9 -7.721 3.719 -3.320 1.00 0.36 C ATOM 126 CD GLU A 9 -6.647 3.931 -4.368 1.00 2.29 C ATOM 127 OE1 GLU A 9 -5.681 4.672 -4.088 1.00 2.80 O ATOM 128 OE2 GLU A 9 -6.773 3.358 -5.471 1.00 2.65 O ATOM 0 H GLU A 9 -5.221 1.461 -3.448 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.804 0.480 -2.368 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.162 2.550 -1.587 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.453 2.846 -1.839 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.666 3.495 -3.815 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.865 4.644 -2.761 1.00 0.36 H new ATOM 135 N VAL A 10 -9.125 1.215 -4.376 1.00 0.24 N ATOM 136 CA VAL A 10 -9.854 1.128 -5.600 1.00 0.27 C ATOM 137 C VAL A 10 -10.190 2.506 -6.168 1.00 0.27 C ATOM 138 O VAL A 10 -10.196 2.694 -7.384 1.00 0.35 O ATOM 139 CB VAL A 10 -11.095 0.267 -5.400 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.862 0.110 -6.703 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.681 -1.087 -4.838 1.00 0.31 C ATOM 0 H VAL A 10 -9.704 1.363 -3.550 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.221 0.647 -6.346 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.762 0.756 -4.690 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.743 -0.509 -6.534 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.171 1.091 -7.064 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.222 -0.365 -7.447 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.566 -1.707 -4.693 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.004 -1.579 -5.536 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.177 -0.945 -3.882 1.00 0.31 H new ATOM 151 N ASP A 11 -10.450 3.471 -5.291 1.00 0.23 N ATOM 152 CA ASP A 11 -10.751 4.835 -5.733 1.00 0.26 C ATOM 153 C ASP A 11 -10.198 5.900 -4.773 1.00 0.24 C ATOM 154 O ASP A 11 -9.801 6.979 -5.211 1.00 0.28 O ATOM 155 CB ASP A 11 -12.266 5.018 -5.917 1.00 0.31 C ATOM 156 CG ASP A 11 -12.676 6.466 -6.123 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.570 6.956 -7.267 1.00 2.19 O ATOM 158 OD2 ASP A 11 -13.105 7.108 -5.141 1.00 2.09 O ATOM 0 H ASP A 11 -10.459 3.340 -4.280 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.252 4.976 -6.691 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.595 4.429 -6.773 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.782 4.623 -5.042 1.00 0.31 H new ATOM 163 N GLU A 12 -10.170 5.608 -3.473 1.00 0.21 N ATOM 164 CA GLU A 12 -9.692 6.595 -2.494 1.00 0.23 C ATOM 165 C GLU A 12 -9.144 5.940 -1.234 1.00 0.23 C ATOM 166 O GLU A 12 -9.463 4.802 -0.939 1.00 0.29 O ATOM 167 CB GLU A 12 -10.817 7.558 -2.123 1.00 0.26 C ATOM 168 CG GLU A 12 -11.146 8.561 -3.216 1.00 0.31 C ATOM 169 CD GLU A 12 -9.984 9.487 -3.525 1.00 1.19 C ATOM 170 OE1 GLU A 12 -9.753 10.431 -2.740 1.00 1.09 O ATOM 171 OE2 GLU A 12 -9.306 9.266 -4.549 1.00 2.18 O ATOM 0 H GLU A 12 -10.465 4.716 -3.075 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.876 7.143 -2.965 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.713 6.983 -1.888 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.538 8.098 -1.218 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -11.431 8.026 -4.122 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -12.008 9.154 -2.912 1.00 0.31 H new ATOM 178 N ILE A 13 -8.328 6.673 -0.483 1.00 0.22 N ATOM 179 CA ILE A 13 -7.747 6.148 0.752 1.00 0.22 C ATOM 180 C ILE A 13 -7.815 7.197 1.864 1.00 0.27 C ATOM 181 O ILE A 13 -8.472 8.227 1.718 1.00 0.34 O ATOM 182 CB ILE A 13 -6.275 5.711 0.536 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.355 6.927 0.387 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.188 4.849 -0.702 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.638 7.736 -0.860 1.00 0.34 C ATOM 0 H ILE A 13 -8.054 7.630 -0.705 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.328 5.274 1.047 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.948 5.144 1.408 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.465 7.568 1.262 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.318 6.591 0.367 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.155 4.539 -0.858 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.816 3.967 -0.576 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.531 5.418 -1.566 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.953 8.583 -0.907 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.500 7.108 -1.740 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.665 8.101 -0.832 1.00 0.34 H new ATOM 197 N VAL A 14 -7.128 6.929 2.968 1.00 0.25 N ATOM 198 CA VAL A 14 -7.094 7.854 4.096 1.00 0.30 C ATOM 199 C VAL A 14 -5.770 7.725 4.838 1.00 0.27 C ATOM 200 O VAL A 14 -5.055 8.707 5.034 1.00 0.30 O ATOM 201 CB VAL A 14 -8.268 7.613 5.069 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.156 8.516 6.289 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.595 7.838 4.362 1.00 0.67 C ATOM 0 H VAL A 14 -6.585 6.077 3.107 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.193 8.864 3.698 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.223 6.578 5.408 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.995 8.327 6.959 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.221 8.309 6.810 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.172 9.559 5.972 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.413 7.664 5.061 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.642 8.863 3.995 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.682 7.148 3.523 1.00 0.67 H new ATOM 213 N GLU A 15 -5.455 6.505 5.251 1.00 0.28 N ATOM 214 CA GLU A 15 -4.203 6.234 5.948 1.00 0.27 C ATOM 215 C GLU A 15 -3.139 5.826 4.936 1.00 0.26 C ATOM 216 O GLU A 15 -3.428 5.093 3.999 1.00 0.48 O ATOM 217 CB GLU A 15 -4.398 5.128 6.987 1.00 0.32 C ATOM 218 CG GLU A 15 -5.458 5.455 8.026 1.00 1.30 C ATOM 219 CD GLU A 15 -5.640 4.345 9.043 1.00 1.98 C ATOM 220 OE1 GLU A 15 -4.906 4.340 10.053 1.00 2.07 O ATOM 221 OE2 GLU A 15 -6.517 3.483 8.829 1.00 2.96 O ATOM 0 H GLU A 15 -6.048 5.687 5.116 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.880 7.136 6.467 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.673 4.205 6.477 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.450 4.943 7.492 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -5.183 6.375 8.543 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -6.407 5.642 7.524 1.00 1.30 H new ATOM 228 N LYS A 16 -1.920 6.319 5.094 1.00 0.20 N ATOM 229 CA LYS A 16 -0.855 5.982 4.152 1.00 0.23 C ATOM 230 C LYS A 16 0.534 6.044 4.799 1.00 0.25 C ATOM 231 O LYS A 16 1.196 7.080 4.742 1.00 0.35 O ATOM 232 CB LYS A 16 -0.906 6.942 2.965 1.00 0.32 C ATOM 233 CG LYS A 16 -1.053 8.400 3.367 1.00 0.41 C ATOM 234 CD LYS A 16 -1.158 9.307 2.150 1.00 0.50 C ATOM 235 CE LYS A 16 -1.361 10.759 2.555 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.584 10.937 3.385 1.00 2.13 N ATOM 0 H LYS A 16 -1.643 6.944 5.851 1.00 0.20 H new ATOM 0 HA LYS A 16 -1.019 4.956 3.822 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.004 6.826 2.376 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.741 6.666 2.321 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.941 8.519 3.988 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.197 8.699 3.972 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -0.253 9.219 1.549 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.989 8.983 1.524 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.491 11.106 3.112 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -1.435 11.378 1.661 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -3.105 11.776 3.059 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -3.190 10.096 3.295 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.312 11.063 4.381 1.00 2.13 H new ATOM 250 N ARG A 17 0.979 4.947 5.410 1.00 0.22 N ATOM 251 CA ARG A 17 2.296 4.920 6.055 1.00 0.31 C ATOM 252 C ARG A 17 2.857 3.503 6.117 1.00 0.30 C ATOM 253 O ARG A 17 2.570 2.767 7.061 1.00 0.33 O ATOM 254 CB ARG A 17 2.207 5.503 7.465 1.00 0.41 C ATOM 255 CG ARG A 17 1.827 6.972 7.492 1.00 1.20 C ATOM 256 CD ARG A 17 1.969 7.554 8.888 1.00 1.68 C ATOM 257 NE ARG A 17 3.360 7.571 9.333 1.00 2.30 N ATOM 258 CZ ARG A 17 3.757 8.100 10.487 1.00 3.07 C ATOM 259 NH1 ARG A 17 2.870 8.644 11.309 1.00 3.46 N ATOM 260 NH2 ARG A 17 5.040 8.084 10.819 1.00 3.83 N ATOM 0 H ARG A 17 0.456 4.074 5.473 1.00 0.22 H new ATOM 0 HA ARG A 17 2.972 5.528 5.454 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.473 4.936 8.038 1.00 0.41 H new ATOM 0 HB3 ARG A 17 3.168 5.376 7.963 1.00 0.41 H new ATOM 0 HG2 ARG A 17 2.460 7.526 6.799 1.00 1.20 H new ATOM 0 HG3 ARG A 17 0.799 7.090 7.149 1.00 1.20 H new ATOM 0 HD2 ARG A 17 1.572 8.569 8.900 1.00 1.68 H new ATOM 0 HD3 ARG A 17 1.371 6.969 9.587 1.00 1.68 H new ATOM 0 HE ARG A 17 4.066 7.154 8.726 1.00 2.30 H new ATOM 0 HH11 ARG A 17 1.882 8.657 11.057 1.00 3.46 H new ATOM 0 HH12 ARG A 17 3.176 9.049 12.194 1.00 3.46 H new ATOM 0 HH21 ARG A 17 5.725 7.666 10.189 1.00 3.83 H new ATOM 0 HH22 ARG A 17 5.343 8.490 11.704 1.00 3.83 H new ATOM 274 N GLY A 18 3.654 3.105 5.124 1.00 0.29 N ATOM 275 CA GLY A 18 4.188 1.758 5.143 1.00 0.28 C ATOM 276 C GLY A 18 5.500 1.586 4.412 1.00 0.32 C ATOM 277 O GLY A 18 6.468 2.303 4.656 1.00 0.41 O ATOM 0 H GLY A 18 3.932 3.678 4.327 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.323 1.450 6.180 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.452 1.084 4.704 1.00 0.28 H new ATOM 281 N LYS A 19 5.511 0.587 3.532 1.00 0.30 N ATOM 282 CA LYS A 19 6.662 0.245 2.724 1.00 0.36 C ATOM 283 C LYS A 19 6.288 0.332 1.237 1.00 0.45 C ATOM 284 O LYS A 19 5.853 1.378 0.776 1.00 0.76 O ATOM 285 CB LYS A 19 7.083 -1.157 3.128 1.00 0.29 C ATOM 286 CG LYS A 19 7.666 -1.219 4.520 1.00 0.37 C ATOM 287 CD LYS A 19 8.018 -2.637 4.888 1.00 0.33 C ATOM 288 CE LYS A 19 8.624 -2.711 6.279 1.00 0.51 C ATOM 289 NZ LYS A 19 9.972 -2.081 6.330 1.00 1.13 N ATOM 0 H LYS A 19 4.703 -0.013 3.363 1.00 0.30 H new ATOM 0 HA LYS A 19 7.493 0.933 2.881 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.220 -1.820 3.071 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.818 -1.529 2.415 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.556 -0.592 4.575 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.950 -0.819 5.238 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.124 -3.259 4.845 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.722 -3.040 4.160 1.00 0.33 H new ATOM 0 HE2 LYS A 19 7.964 -2.214 6.990 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.698 -3.754 6.588 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.422 -2.298 7.242 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.559 -2.454 5.557 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.878 -1.050 6.227 1.00 1.13 H new ATOM 303 N GLY A 20 6.452 -0.747 0.485 1.00 0.47 N ATOM 304 CA GLY A 20 6.068 -0.739 -0.898 1.00 0.51 C ATOM 305 C GLY A 20 4.660 -1.233 -0.997 1.00 0.42 C ATOM 306 O GLY A 20 3.845 -0.734 -1.765 1.00 0.48 O ATOM 0 H GLY A 20 6.846 -1.627 0.816 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.147 0.268 -1.308 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.735 -1.374 -1.481 1.00 0.51 H new ATOM 310 N LYS A 21 4.409 -2.248 -0.196 1.00 0.33 N ATOM 311 CA LYS A 21 3.102 -2.860 -0.089 1.00 0.33 C ATOM 312 C LYS A 21 2.749 -3.148 1.380 1.00 0.27 C ATOM 313 O LYS A 21 1.674 -3.667 1.660 1.00 0.32 O ATOM 314 CB LYS A 21 3.059 -4.155 -0.901 1.00 0.46 C ATOM 315 CG LYS A 21 2.760 -3.951 -2.377 1.00 0.88 C ATOM 316 CD LYS A 21 4.026 -3.675 -3.172 1.00 1.58 C ATOM 317 CE LYS A 21 3.758 -3.695 -4.667 1.00 2.52 C ATOM 318 NZ LYS A 21 5.004 -3.492 -5.456 1.00 3.41 N ATOM 0 H LYS A 21 5.114 -2.675 0.405 1.00 0.33 H new ATOM 0 HA LYS A 21 2.366 -2.163 -0.488 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.017 -4.665 -0.802 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.302 -4.813 -0.475 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.266 -4.838 -2.775 1.00 0.88 H new ATOM 0 HG3 LYS A 21 2.066 -3.119 -2.497 1.00 0.88 H new ATOM 0 HD2 LYS A 21 4.432 -2.705 -2.887 1.00 1.58 H new ATOM 0 HD3 LYS A 21 4.781 -4.421 -2.926 1.00 1.58 H new ATOM 0 HE2 LYS A 21 3.305 -4.647 -4.942 1.00 2.52 H new ATOM 0 HE3 LYS A 21 3.038 -2.916 -4.918 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.878 -3.885 -6.411 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 5.209 -2.475 -5.525 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 5.796 -3.974 -4.984 1.00 3.41 H new ATOM 332 N ASP A 22 3.636 -2.774 2.319 1.00 0.21 N ATOM 333 CA ASP A 22 3.407 -3.012 3.738 1.00 0.23 C ATOM 334 C ASP A 22 2.629 -1.879 4.371 1.00 0.21 C ATOM 335 O ASP A 22 2.495 -1.804 5.590 1.00 0.26 O ATOM 336 CB ASP A 22 4.733 -3.150 4.488 1.00 0.26 C ATOM 337 CG ASP A 22 4.566 -3.776 5.860 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.413 -3.922 6.310 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.591 -4.105 6.491 1.00 1.22 O ATOM 0 H ASP A 22 4.518 -2.305 2.111 1.00 0.21 H new ATOM 0 HA ASP A 22 2.834 -3.936 3.811 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.419 -3.757 3.897 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.190 -2.166 4.595 1.00 0.26 H new ATOM 344 N VAL A 23 2.131 -0.997 3.544 1.00 0.17 N ATOM 345 CA VAL A 23 1.377 0.131 4.013 1.00 0.18 C ATOM 346 C VAL A 23 -0.101 -0.188 4.120 1.00 0.16 C ATOM 347 O VAL A 23 -0.623 -1.038 3.398 1.00 0.18 O ATOM 348 CB VAL A 23 1.590 1.325 3.084 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.865 1.127 1.764 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.149 2.601 3.756 1.00 0.23 C ATOM 0 H VAL A 23 2.237 -1.042 2.531 1.00 0.17 H new ATOM 0 HA VAL A 23 1.736 0.379 5.012 1.00 0.18 H new ATOM 0 HB VAL A 23 2.656 1.402 2.868 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.034 1.992 1.123 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.243 0.231 1.272 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.203 1.016 1.949 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.308 3.442 3.080 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.091 2.533 4.008 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.730 2.752 4.666 1.00 0.23 H new ATOM 360 N GLU A 24 -0.770 0.520 5.003 1.00 0.18 N ATOM 361 CA GLU A 24 -2.191 0.321 5.208 1.00 0.22 C ATOM 362 C GLU A 24 -2.968 1.492 4.635 1.00 0.24 C ATOM 363 O GLU A 24 -3.056 2.557 5.248 1.00 0.48 O ATOM 364 CB GLU A 24 -2.513 0.156 6.690 1.00 0.34 C ATOM 365 CG GLU A 24 -1.839 1.186 7.581 1.00 0.45 C ATOM 366 CD GLU A 24 -2.121 0.957 9.053 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.394 0.157 9.679 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.068 1.578 9.579 1.00 1.22 O ATOM 0 H GLU A 24 -0.353 1.241 5.593 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.485 -0.593 4.692 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.592 0.221 6.827 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.210 -0.841 7.009 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.762 1.158 7.412 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.180 2.183 7.300 1.00 0.45 H new ATOM 375 N TYR A 25 -3.531 1.288 3.457 1.00 0.18 N ATOM 376 CA TYR A 25 -4.293 2.320 2.784 1.00 0.22 C ATOM 377 C TYR A 25 -5.777 2.000 2.839 1.00 0.30 C ATOM 378 O TYR A 25 -6.166 0.838 2.863 1.00 0.65 O ATOM 379 CB TYR A 25 -3.849 2.438 1.328 1.00 0.23 C ATOM 380 CG TYR A 25 -2.724 3.428 1.102 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.465 3.210 1.650 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.921 4.588 0.370 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.439 4.114 1.473 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.897 5.500 0.191 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.662 5.233 0.629 1.00 0.25 C ATOM 386 OH TYR A 25 0.358 6.165 0.578 1.00 0.30 O ATOM 0 H TYR A 25 -3.473 0.408 2.945 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.114 3.268 3.292 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.531 1.457 0.976 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.705 2.733 0.721 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.287 2.314 2.226 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.889 4.783 -0.067 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.512 3.974 1.965 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.097 6.437 -0.307 1.00 0.25 H new ATOM 0 HH TYR A 25 1.219 5.716 0.712 1.00 0.30 H new ATOM 396 N LEU A 26 -6.602 3.031 2.845 1.00 0.19 N ATOM 397 CA LEU A 26 -8.038 2.854 2.877 1.00 0.19 C ATOM 398 C LEU A 26 -8.541 2.746 1.459 1.00 0.17 C ATOM 399 O LEU A 26 -7.882 3.206 0.533 1.00 0.17 O ATOM 400 CB LEU A 26 -8.705 4.034 3.588 1.00 0.20 C ATOM 401 CG LEU A 26 -10.211 4.154 3.353 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.907 4.734 4.572 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.496 4.990 2.114 1.00 0.96 C ATOM 0 H LEU A 26 -6.297 4.004 2.828 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.285 1.946 3.427 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.524 3.944 4.659 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.225 4.956 3.260 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.609 3.153 3.186 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.977 4.809 4.379 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.738 4.084 5.431 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.506 5.725 4.782 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.573 5.063 1.964 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.079 5.989 2.245 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.040 4.518 1.244 1.00 0.96 H new ATOM 415 N VAL A 27 -9.695 2.135 1.270 1.00 0.18 N ATOM 416 CA VAL A 27 -10.206 2.008 -0.074 1.00 0.18 C ATOM 417 C VAL A 27 -11.709 2.192 -0.185 1.00 0.18 C ATOM 418 O VAL A 27 -12.499 1.388 0.309 1.00 0.22 O ATOM 419 CB VAL A 27 -9.736 0.699 -0.770 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.663 -0.019 0.033 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.870 -0.269 -1.120 1.00 0.36 C ATOM 0 H VAL A 27 -10.277 1.732 2.005 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.765 2.844 -0.617 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.309 1.032 -1.716 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.364 -0.928 -0.490 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.798 0.634 0.150 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -9.057 -0.279 1.016 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.456 -1.155 -1.602 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.393 -0.562 -0.209 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.569 0.220 -1.798 1.00 0.36 H new ATOM 431 N ARG A 28 -12.081 3.282 -0.828 1.00 0.16 N ATOM 432 CA ARG A 28 -13.466 3.550 -1.111 1.00 0.18 C ATOM 433 C ARG A 28 -13.751 2.871 -2.414 1.00 0.16 C ATOM 434 O ARG A 28 -13.770 3.506 -3.468 1.00 0.20 O ATOM 435 CB ARG A 28 -13.738 5.042 -1.228 1.00 0.21 C ATOM 436 CG ARG A 28 -13.128 5.870 -0.109 1.00 1.14 C ATOM 437 CD ARG A 28 -13.614 7.309 -0.154 1.00 1.22 C ATOM 438 NE ARG A 28 -13.005 8.128 0.891 1.00 1.99 N ATOM 439 CZ ARG A 28 -13.432 9.343 1.217 1.00 2.29 C ATOM 440 NH1 ARG A 28 -14.465 9.878 0.579 1.00 2.04 N ATOM 441 NH2 ARG A 28 -12.827 10.027 2.179 1.00 3.27 N ATOM 0 H ARG A 28 -11.435 3.996 -1.163 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.103 3.184 -0.305 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.350 5.398 -2.183 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.816 5.205 -1.241 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.385 5.428 0.854 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.041 5.849 -0.190 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.385 7.738 -1.130 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.698 7.329 -0.044 1.00 1.22 H new ATOM 0 HE ARG A 28 -12.207 7.746 1.399 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.932 9.356 -0.163 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -14.792 10.811 0.830 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -12.031 9.620 2.671 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -13.157 10.960 2.427 1.00 3.27 H new ATOM 455 N TRP A 29 -13.953 1.560 -2.315 1.00 0.19 N ATOM 456 CA TRP A 29 -14.197 0.695 -3.461 1.00 0.25 C ATOM 457 C TRP A 29 -14.826 1.440 -4.617 1.00 0.25 C ATOM 458 O TRP A 29 -16.040 1.606 -4.678 1.00 0.30 O ATOM 459 CB TRP A 29 -15.107 -0.443 -3.034 1.00 0.34 C ATOM 460 CG TRP A 29 -14.823 -1.732 -3.743 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.947 -1.924 -4.771 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.420 -3.006 -3.479 1.00 0.67 C ATOM 463 NE1 TRP A 29 -13.959 -3.240 -5.161 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.856 -3.925 -4.384 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.375 -3.460 -2.565 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.216 -5.270 -4.401 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.732 -4.796 -2.583 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.153 -5.687 -3.495 1.00 1.31 C ATOM 0 H TRP A 29 -13.951 1.064 -1.424 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.236 0.313 -3.805 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -15.003 -0.597 -1.960 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.143 -0.158 -3.216 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.334 -1.153 -5.213 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.392 -3.642 -5.908 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.826 -2.780 -1.858 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.772 -5.959 -5.104 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.470 -5.158 -1.882 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.452 -6.725 -3.483 1.00 1.31 H new ATOM 479 N LYS A 30 -13.949 1.943 -5.489 1.00 0.25 N ATOM 480 CA LYS A 30 -14.357 2.677 -6.703 1.00 0.30 C ATOM 481 C LYS A 30 -15.738 2.241 -7.209 1.00 0.36 C ATOM 482 O LYS A 30 -16.518 3.057 -7.698 1.00 0.42 O ATOM 483 CB LYS A 30 -13.337 2.447 -7.818 1.00 0.35 C ATOM 484 CG LYS A 30 -13.580 3.300 -9.052 1.00 0.69 C ATOM 485 CD LYS A 30 -12.544 3.028 -10.130 1.00 1.11 C ATOM 486 CE LYS A 30 -12.784 3.883 -11.362 1.00 1.70 C ATOM 487 NZ LYS A 30 -12.705 5.338 -11.054 1.00 2.46 N ATOM 0 H LYS A 30 -12.939 1.857 -5.380 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.406 3.732 -6.435 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.338 2.655 -7.434 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.355 1.395 -8.104 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -14.577 3.098 -9.445 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -13.553 4.355 -8.778 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -11.547 3.227 -9.736 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.573 1.974 -10.406 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -12.048 3.633 -12.126 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -13.765 3.653 -11.778 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -12.637 5.877 -11.941 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -13.558 5.630 -10.536 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -11.865 5.524 -10.470 1.00 2.46 H new ATOM 501 N ASP A 31 -16.020 0.946 -7.093 1.00 0.39 N ATOM 502 CA ASP A 31 -17.305 0.393 -7.507 1.00 0.48 C ATOM 503 C ASP A 31 -18.008 -0.242 -6.309 1.00 0.45 C ATOM 504 O ASP A 31 -18.349 -1.425 -6.328 1.00 0.52 O ATOM 505 CB ASP A 31 -17.111 -0.647 -8.612 1.00 0.59 C ATOM 506 CG ASP A 31 -18.422 -1.251 -9.077 1.00 1.31 C ATOM 507 OD1 ASP A 31 -19.068 -0.656 -9.965 1.00 1.92 O ATOM 508 OD2 ASP A 31 -18.801 -2.320 -8.554 1.00 2.02 O ATOM 0 H ASP A 31 -15.371 0.257 -6.713 1.00 0.39 H new ATOM 0 HA ASP A 31 -17.923 1.202 -7.897 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.608 -0.182 -9.460 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -16.457 -1.440 -8.249 1.00 0.59 H new ATOM 513 N GLY A 32 -18.219 0.557 -5.266 1.00 0.39 N ATOM 514 CA GLY A 32 -18.858 0.065 -4.060 1.00 0.40 C ATOM 515 C GLY A 32 -19.690 1.124 -3.364 1.00 0.42 C ATOM 516 O GLY A 32 -20.304 1.971 -4.013 1.00 0.59 O ATOM 0 H GLY A 32 -17.956 1.542 -5.236 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.494 -0.784 -4.311 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.095 -0.301 -3.373 1.00 0.40 H new ATOM 520 N GLY A 33 -19.709 1.070 -2.036 1.00 0.43 N ATOM 521 CA GLY A 33 -20.468 2.035 -1.260 1.00 0.48 C ATOM 522 C GLY A 33 -19.782 2.387 0.047 1.00 0.46 C ATOM 523 O GLY A 33 -19.685 3.559 0.408 1.00 0.86 O ATOM 0 H GLY A 33 -19.211 0.373 -1.482 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.610 2.941 -1.849 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.459 1.632 -1.051 1.00 0.48 H new ATOM 527 N ASP A 34 -19.305 1.367 0.755 1.00 0.45 N ATOM 528 CA ASP A 34 -18.620 1.571 2.027 1.00 0.40 C ATOM 529 C ASP A 34 -17.116 1.700 1.810 1.00 0.38 C ATOM 530 O ASP A 34 -16.640 1.676 0.676 1.00 0.62 O ATOM 531 CB ASP A 34 -18.913 0.410 2.980 1.00 0.55 C ATOM 532 CG ASP A 34 -20.389 0.290 3.306 1.00 1.31 C ATOM 533 OD1 ASP A 34 -21.157 -0.150 2.425 1.00 2.13 O ATOM 534 OD2 ASP A 34 -20.775 0.637 4.441 1.00 1.40 O ATOM 0 H ASP A 34 -19.380 0.391 0.469 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.989 2.495 2.471 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.565 -0.521 2.532 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.350 0.550 3.903 1.00 0.55 H new ATOM 539 N CYS A 35 -16.370 1.835 2.902 1.00 0.40 N ATOM 540 CA CYS A 35 -14.918 1.969 2.820 1.00 0.44 C ATOM 541 C CYS A 35 -14.233 1.294 4.006 1.00 0.39 C ATOM 542 O CYS A 35 -14.696 1.391 5.142 1.00 0.61 O ATOM 543 CB CYS A 35 -14.523 3.446 2.761 1.00 0.72 C ATOM 544 SG CYS A 35 -15.036 4.405 4.206 1.00 1.60 S ATOM 0 H CYS A 35 -16.744 1.855 3.851 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.588 1.473 1.907 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.440 3.518 2.656 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.960 3.893 1.868 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.091 3.627 5.246 1.00 1.60 H new ATOM 550 N GLU A 36 -13.121 0.615 3.731 1.00 0.32 N ATOM 551 CA GLU A 36 -12.365 -0.080 4.770 1.00 0.43 C ATOM 552 C GLU A 36 -10.873 0.200 4.632 1.00 0.34 C ATOM 553 O GLU A 36 -10.453 0.964 3.763 1.00 0.36 O ATOM 554 CB GLU A 36 -12.621 -1.588 4.699 1.00 0.63 C ATOM 555 CG GLU A 36 -14.087 -1.964 4.841 1.00 1.20 C ATOM 556 CD GLU A 36 -14.639 -1.645 6.217 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.388 -2.432 7.153 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.322 -0.610 6.357 1.00 2.27 O ATOM 0 H GLU A 36 -12.723 0.531 2.795 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.701 0.291 5.738 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.248 -1.967 3.748 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.050 -2.082 5.485 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.669 -1.433 4.088 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.206 -3.029 4.644 1.00 1.20 H new ATOM 565 N TRP A 37 -10.076 -0.424 5.495 1.00 0.40 N ATOM 566 CA TRP A 37 -8.632 -0.239 5.475 1.00 0.33 C ATOM 567 C TRP A 37 -7.927 -1.443 4.861 1.00 0.35 C ATOM 568 O TRP A 37 -8.372 -2.580 5.013 1.00 0.46 O ATOM 569 CB TRP A 37 -8.117 -0.023 6.897 1.00 0.38 C ATOM 570 CG TRP A 37 -8.689 1.192 7.563 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.057 2.358 6.957 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.956 1.363 8.959 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.537 3.244 7.890 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.486 2.657 9.127 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.801 0.547 10.083 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.860 3.152 10.375 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.172 1.040 11.321 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.696 2.332 11.457 1.00 0.70 C ATOM 0 H TRP A 37 -10.409 -1.063 6.217 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.415 0.637 4.863 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.353 -0.902 7.498 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.031 0.064 6.872 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.982 2.555 5.898 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.876 4.186 7.694 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.399 -0.451 9.987 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.265 4.147 10.484 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.056 0.419 12.197 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.976 2.688 12.437 1.00 0.70 H new ATOM 589 N VAL A 38 -6.822 -1.185 4.167 1.00 0.28 N ATOM 590 CA VAL A 38 -6.045 -2.252 3.552 1.00 0.37 C ATOM 591 C VAL A 38 -5.006 -2.764 4.535 1.00 0.36 C ATOM 592 O VAL A 38 -4.656 -2.077 5.494 1.00 0.31 O ATOM 593 CB VAL A 38 -5.337 -1.792 2.264 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.514 -2.927 1.673 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.346 -1.286 1.250 1.00 0.46 C ATOM 0 H VAL A 38 -6.447 -0.248 4.018 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.743 -3.046 3.285 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.664 -0.973 2.518 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -4.021 -2.584 0.764 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.762 -3.246 2.395 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.168 -3.766 1.436 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.826 -0.966 0.347 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.045 -2.085 1.002 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.894 -0.443 1.671 1.00 0.46 H new ATOM 605 N LYS A 39 -4.513 -3.968 4.294 1.00 0.46 N ATOM 606 CA LYS A 39 -3.534 -4.565 5.182 1.00 0.48 C ATOM 607 C LYS A 39 -2.150 -3.961 5.012 1.00 0.38 C ATOM 608 O LYS A 39 -1.465 -4.200 4.017 1.00 0.45 O ATOM 609 CB LYS A 39 -3.482 -6.080 4.975 1.00 0.63 C ATOM 610 CG LYS A 39 -2.571 -6.800 5.953 1.00 0.67 C ATOM 611 CD LYS A 39 -2.556 -8.299 5.697 1.00 1.09 C ATOM 612 CE LYS A 39 -3.957 -8.886 5.745 1.00 1.61 C ATOM 613 NZ LYS A 39 -4.629 -8.615 7.047 1.00 2.32 N ATOM 0 H LYS A 39 -4.774 -4.547 3.496 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.854 -4.350 6.202 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.490 -6.485 5.066 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.146 -6.287 3.959 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.559 -6.405 5.868 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.904 -6.607 6.973 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -2.110 -8.498 4.723 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -1.929 -8.790 6.441 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -4.554 -8.468 4.935 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -3.905 -9.962 5.580 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -5.524 -9.143 7.093 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.009 -8.915 7.827 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -4.824 -7.597 7.132 1.00 2.32 H new ATOM 627 N GLY A 40 -1.755 -3.171 6.004 1.00 0.32 N ATOM 628 CA GLY A 40 -0.449 -2.551 5.992 1.00 0.27 C ATOM 629 C GLY A 40 0.589 -3.380 6.715 1.00 0.28 C ATOM 630 O GLY A 40 1.415 -2.852 7.461 1.00 0.35 O ATOM 0 H GLY A 40 -2.323 -2.949 6.821 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.133 -2.396 4.960 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.513 -1.567 6.457 1.00 0.27 H new ATOM 634 N VAL A 41 0.527 -4.687 6.512 1.00 0.29 N ATOM 635 CA VAL A 41 1.487 -5.603 7.109 1.00 0.39 C ATOM 636 C VAL A 41 2.286 -6.308 6.017 1.00 0.38 C ATOM 637 O VAL A 41 3.107 -7.180 6.302 1.00 0.45 O ATOM 638 CB VAL A 41 0.811 -6.683 7.973 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.776 -7.196 9.030 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.467 -6.158 8.612 1.00 0.51 C ATOM 0 H VAL A 41 -0.182 -5.139 5.935 1.00 0.29 H new ATOM 0 HA VAL A 41 2.135 -5.001 7.746 1.00 0.39 H new ATOM 0 HB VAL A 41 0.536 -7.514 7.324 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.283 -7.959 9.633 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.652 -7.627 8.545 1.00 0.68 H new ATOM 0 HG13 VAL A 41 2.085 -6.371 9.671 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -0.921 -6.944 9.216 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.232 -5.303 9.246 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.164 -5.851 7.832 1.00 0.51 H new ATOM 650 N HIS A 42 2.043 -5.924 4.762 1.00 0.35 N ATOM 651 CA HIS A 42 2.734 -6.530 3.642 1.00 0.40 C ATOM 652 C HIS A 42 4.148 -6.015 3.543 1.00 0.36 C ATOM 653 O HIS A 42 4.487 -5.211 2.677 1.00 0.31 O ATOM 654 CB HIS A 42 1.933 -6.316 2.358 1.00 0.43 C ATOM 655 CG HIS A 42 1.175 -7.534 1.931 1.00 0.64 C ATOM 656 ND1 HIS A 42 -0.201 -7.569 1.839 1.00 1.35 N ATOM 657 CD2 HIS A 42 1.605 -8.768 1.579 1.00 1.27 C ATOM 658 CE1 HIS A 42 -0.584 -8.772 1.451 1.00 1.32 C ATOM 659 NE2 HIS A 42 0.492 -9.518 1.286 1.00 1.17 N ATOM 0 H HIS A 42 1.374 -5.198 4.505 1.00 0.35 H new ATOM 0 HA HIS A 42 2.810 -7.606 3.801 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.234 -5.493 2.506 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.611 -6.018 1.559 1.00 0.43 H new ATOM 0 HD2 HIS A 42 2.632 -9.101 1.536 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -1.604 -9.091 1.295 1.00 1.32 H new ATOM 0 HE2 HIS A 42 0.497 -10.494 0.989 1.00 1.17 H new ATOM 668 N VAL A 43 4.965 -6.552 4.442 1.00 0.43 N ATOM 669 CA VAL A 43 6.371 -6.194 4.561 1.00 0.44 C ATOM 670 C VAL A 43 7.157 -6.426 3.287 1.00 0.44 C ATOM 671 O VAL A 43 7.939 -7.371 3.186 1.00 0.54 O ATOM 672 CB VAL A 43 7.045 -6.972 5.711 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.510 -6.584 5.848 1.00 1.49 C ATOM 674 CG2 VAL A 43 6.304 -6.745 7.021 1.00 1.34 C ATOM 0 H VAL A 43 4.665 -7.256 5.116 1.00 0.43 H new ATOM 0 HA VAL A 43 6.383 -5.125 4.771 1.00 0.44 H new ATOM 0 HB VAL A 43 6.999 -8.034 5.471 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.961 -7.147 6.665 1.00 1.49 H new ATOM 0 HG12 VAL A 43 9.035 -6.810 4.920 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.586 -5.517 6.057 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.796 -7.302 7.818 1.00 1.34 H new ATOM 0 HG22 VAL A 43 6.311 -5.682 7.263 1.00 1.34 H new ATOM 0 HG23 VAL A 43 5.274 -7.088 6.921 1.00 1.34 H new ATOM 684 N ALA A 44 6.946 -5.551 2.317 1.00 0.36 N ATOM 685 CA ALA A 44 7.682 -5.614 1.073 1.00 0.42 C ATOM 686 C ALA A 44 8.919 -4.740 1.197 1.00 0.41 C ATOM 687 O ALA A 44 9.188 -3.888 0.351 1.00 0.45 O ATOM 688 CB ALA A 44 6.814 -5.180 -0.099 1.00 0.48 C ATOM 0 H ALA A 44 6.270 -4.789 2.371 1.00 0.36 H new ATOM 0 HA ALA A 44 7.984 -6.643 0.878 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.393 -5.237 -1.021 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.948 -5.837 -0.173 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.479 -4.154 0.056 1.00 0.48 H new ATOM 694 N GLU A 45 9.671 -4.970 2.274 1.00 0.43 N ATOM 695 CA GLU A 45 10.883 -4.207 2.562 1.00 0.49 C ATOM 696 C GLU A 45 11.742 -4.069 1.318 1.00 0.53 C ATOM 697 O GLU A 45 12.506 -3.114 1.178 1.00 0.62 O ATOM 698 CB GLU A 45 11.684 -4.883 3.676 1.00 0.58 C ATOM 699 CG GLU A 45 12.982 -4.167 4.011 1.00 1.27 C ATOM 700 CD GLU A 45 13.766 -4.866 5.105 1.00 1.96 C ATOM 701 OE1 GLU A 45 13.488 -4.604 6.294 1.00 2.42 O ATOM 702 OE2 GLU A 45 14.657 -5.676 4.771 1.00 2.44 O ATOM 0 H GLU A 45 9.457 -5.687 2.967 1.00 0.43 H new ATOM 0 HA GLU A 45 10.587 -3.211 2.891 1.00 0.49 H new ATOM 0 HB2 GLU A 45 11.067 -4.939 4.573 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.910 -5.907 3.380 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.598 -4.099 3.114 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.760 -3.146 4.323 1.00 1.27 H new ATOM 709 N ASP A 46 11.616 -5.034 0.422 1.00 0.54 N ATOM 710 CA ASP A 46 12.370 -5.008 -0.825 1.00 0.62 C ATOM 711 C ASP A 46 11.841 -3.905 -1.722 1.00 0.65 C ATOM 712 O ASP A 46 12.609 -3.114 -2.267 1.00 0.75 O ATOM 713 CB ASP A 46 12.281 -6.356 -1.537 1.00 0.68 C ATOM 714 CG ASP A 46 10.857 -6.728 -1.899 1.00 1.64 C ATOM 715 OD1 ASP A 46 10.395 -6.322 -2.985 1.00 2.48 O ATOM 716 OD2 ASP A 46 10.204 -7.428 -1.096 1.00 1.96 O ATOM 0 H ASP A 46 11.003 -5.842 0.532 1.00 0.54 H new ATOM 0 HA ASP A 46 13.417 -4.811 -0.596 1.00 0.62 H new ATOM 0 HB2 ASP A 46 12.887 -6.326 -2.443 1.00 0.68 H new ATOM 0 HB3 ASP A 46 12.704 -7.130 -0.897 1.00 0.68 H new ATOM 721 N VAL A 47 10.521 -3.844 -1.853 1.00 0.62 N ATOM 722 CA VAL A 47 9.895 -2.825 -2.674 1.00 0.72 C ATOM 723 C VAL A 47 10.279 -1.446 -2.155 1.00 0.75 C ATOM 724 O VAL A 47 10.673 -0.592 -2.915 1.00 0.88 O ATOM 725 CB VAL A 47 8.364 -2.971 -2.679 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.731 -1.922 -3.576 1.00 0.84 C ATOM 727 CG2 VAL A 47 7.968 -4.369 -3.129 1.00 0.76 C ATOM 0 H VAL A 47 9.870 -4.487 -1.402 1.00 0.62 H new ATOM 0 HA VAL A 47 10.248 -2.948 -3.698 1.00 0.72 H new ATOM 0 HB VAL A 47 7.998 -2.818 -1.664 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.648 -2.041 -3.567 1.00 0.84 H new ATOM 0 HG12 VAL A 47 7.990 -0.928 -3.212 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.101 -2.043 -4.594 1.00 0.84 H new ATOM 0 HG21 VAL A 47 6.882 -4.458 -3.128 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.345 -4.548 -4.136 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.393 -5.105 -2.446 1.00 0.76 H new ATOM 737 N ALA A 48 10.160 -1.287 -0.843 1.00 0.68 N ATOM 738 CA ALA A 48 10.493 -0.062 -0.106 1.00 0.77 C ATOM 739 C ALA A 48 11.987 0.214 -0.156 1.00 0.86 C ATOM 740 O ALA A 48 12.418 1.281 -0.594 1.00 0.99 O ATOM 741 CB ALA A 48 10.047 -0.201 1.342 1.00 0.70 C ATOM 0 H ALA A 48 9.817 -2.031 -0.236 1.00 0.68 H new ATOM 0 HA ALA A 48 9.973 0.774 -0.574 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.295 0.709 1.888 1.00 0.70 H new ATOM 0 HB2 ALA A 48 8.970 -0.363 1.377 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.557 -1.049 1.800 1.00 0.70 H new ATOM 747 N LYS A 49 12.777 -0.757 0.297 1.00 0.81 N ATOM 748 CA LYS A 49 14.225 -0.616 0.297 1.00 0.92 C ATOM 749 C LYS A 49 14.710 -0.321 -1.111 1.00 0.98 C ATOM 750 O LYS A 49 15.670 0.416 -1.313 1.00 1.11 O ATOM 751 CB LYS A 49 14.894 -1.889 0.823 1.00 0.90 C ATOM 752 CG LYS A 49 16.410 -1.871 0.704 1.00 1.34 C ATOM 753 CD LYS A 49 17.027 -3.158 1.229 1.00 2.07 C ATOM 754 CE LYS A 49 16.799 -3.315 2.723 1.00 2.67 C ATOM 755 NZ LYS A 49 17.473 -2.239 3.502 1.00 3.35 N ATOM 0 H LYS A 49 12.438 -1.645 0.667 1.00 0.81 H new ATOM 0 HA LYS A 49 14.494 0.211 0.955 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.621 -2.028 1.869 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.505 -2.747 0.276 1.00 0.90 H new ATOM 0 HG2 LYS A 49 16.692 -1.731 -0.339 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.809 -1.022 1.259 1.00 1.34 H new ATOM 0 HD2 LYS A 49 16.597 -4.010 0.703 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.097 -3.161 1.021 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.729 -3.299 2.931 1.00 2.67 H new ATOM 0 HE3 LYS A 49 17.172 -4.287 3.047 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.499 -2.503 4.508 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.444 -2.113 3.152 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.947 -1.349 3.391 1.00 3.35 H new ATOM 769 N ASP A 50 14.041 -0.918 -2.084 1.00 0.91 N ATOM 770 CA ASP A 50 14.394 -0.710 -3.474 1.00 1.00 C ATOM 771 C ASP A 50 13.602 0.453 -4.077 1.00 1.12 C ATOM 772 O ASP A 50 13.945 0.960 -5.144 1.00 1.28 O ATOM 773 CB ASP A 50 14.194 -2.012 -4.270 1.00 0.94 C ATOM 774 CG ASP A 50 12.805 -2.189 -4.874 1.00 1.38 C ATOM 775 OD1 ASP A 50 12.350 -1.271 -5.588 1.00 1.45 O ATOM 776 OD2 ASP A 50 12.164 -3.230 -4.617 1.00 2.00 O ATOM 0 H ASP A 50 13.253 -1.548 -1.935 1.00 0.91 H new ATOM 0 HA ASP A 50 15.448 -0.438 -3.531 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.930 -2.046 -5.073 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.399 -2.857 -3.613 1.00 0.94 H new ATOM 781 N TYR A 51 12.542 0.873 -3.384 1.00 1.07 N ATOM 782 CA TYR A 51 11.704 1.955 -3.863 1.00 1.22 C ATOM 783 C TYR A 51 12.378 3.289 -3.629 1.00 1.37 C ATOM 784 O TYR A 51 12.660 4.044 -4.560 1.00 1.51 O ATOM 785 CB TYR A 51 10.350 1.977 -3.163 1.00 1.20 C ATOM 786 CG TYR A 51 9.209 1.353 -3.959 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.474 0.541 -5.057 1.00 1.68 C ATOM 788 CD2 TYR A 51 7.876 1.563 -3.610 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.451 -0.043 -5.779 1.00 1.87 C ATOM 790 CE2 TYR A 51 6.849 0.982 -4.332 1.00 1.18 C ATOM 791 CZ TYR A 51 7.106 0.247 -5.415 1.00 1.57 C ATOM 792 OH TYR A 51 6.122 -0.400 -6.131 1.00 1.77 O ATOM 0 H TYR A 51 12.250 0.476 -2.491 1.00 1.07 H new ATOM 0 HA TYR A 51 11.551 1.786 -4.929 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.440 1.453 -2.212 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.092 3.011 -2.934 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.498 0.364 -5.350 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.641 2.189 -2.762 1.00 1.11 H new ATOM 0 HE1 TYR A 51 8.668 -0.706 -6.603 1.00 1.87 H new ATOM 0 HE2 TYR A 51 5.827 1.125 -4.015 1.00 1.18 H new ATOM 0 HH TYR A 51 5.242 -0.128 -5.797 1.00 1.77 H new ATOM 802 N GLU A 52 12.641 3.552 -2.355 1.00 1.35 N ATOM 803 CA GLU A 52 13.254 4.800 -1.934 1.00 1.51 C ATOM 804 C GLU A 52 14.772 4.696 -1.913 1.00 1.55 C ATOM 805 O GLU A 52 15.477 5.613 -2.333 1.00 1.70 O ATOM 806 CB GLU A 52 12.746 5.202 -0.547 1.00 1.52 C ATOM 807 CG GLU A 52 13.242 4.298 0.570 1.00 1.43 C ATOM 808 CD GLU A 52 12.805 4.775 1.941 1.00 1.44 C ATOM 809 OE1 GLU A 52 13.192 5.897 2.330 1.00 1.77 O ATOM 810 OE2 GLU A 52 12.078 4.025 2.626 1.00 1.20 O ATOM 0 H GLU A 52 12.436 2.909 -1.590 1.00 1.35 H new ATOM 0 HA GLU A 52 12.974 5.565 -2.659 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.056 6.226 -0.339 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.656 5.194 -0.552 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.871 3.286 0.406 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.330 4.248 0.536 1.00 1.43 H new ATOM 817 N ASP A 53 15.265 3.569 -1.421 1.00 1.43 N ATOM 818 CA ASP A 53 16.697 3.334 -1.319 1.00 1.48 C ATOM 819 C ASP A 53 17.258 2.727 -2.603 1.00 1.47 C ATOM 820 O ASP A 53 18.415 2.960 -2.952 1.00 1.59 O ATOM 821 CB ASP A 53 16.979 2.417 -0.132 1.00 1.40 C ATOM 822 CG ASP A 53 17.532 3.171 1.062 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.748 3.452 1.076 1.00 1.84 O ATOM 824 OD2 ASP A 53 16.748 3.479 1.985 1.00 2.30 O ATOM 0 H ASP A 53 14.689 2.798 -1.084 1.00 1.43 H new ATOM 0 HA ASP A 53 17.192 4.293 -1.166 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.059 1.908 0.157 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.689 1.646 -0.432 1.00 1.40 H new ATOM 829 N GLY A 54 16.438 1.950 -3.302 1.00 1.36 N ATOM 830 CA GLY A 54 16.884 1.331 -4.537 1.00 1.37 C ATOM 831 C GLY A 54 17.189 2.350 -5.615 1.00 1.49 C ATOM 832 O GLY A 54 18.243 2.300 -6.248 1.00 1.61 O ATOM 0 H GLY A 54 15.476 1.738 -3.037 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.776 0.736 -4.341 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.116 0.646 -4.895 1.00 1.37 H new