USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.128) USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= -0.718 (180deg=-1.51!) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.769 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -10:sc= -1.46 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+ -170:sc= 0 (180deg=-0.11) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.693 4.004 -0.275 1.00 0.41 N ATOM 55 CA PHE A 5 4.647 3.050 0.083 1.00 0.40 C ATOM 56 C PHE A 5 3.745 2.833 -1.133 1.00 0.40 C ATOM 57 O PHE A 5 4.164 3.082 -2.264 1.00 0.65 O ATOM 58 CB PHE A 5 3.815 3.537 1.280 1.00 0.52 C ATOM 59 CG PHE A 5 4.496 4.550 2.155 1.00 0.85 C ATOM 60 CD1 PHE A 5 5.664 4.236 2.828 1.00 1.61 C ATOM 61 CD2 PHE A 5 3.953 5.815 2.314 1.00 1.24 C ATOM 62 CE1 PHE A 5 6.281 5.168 3.642 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.563 6.748 3.127 1.00 1.82 C ATOM 64 CZ PHE A 5 5.728 6.424 3.793 1.00 1.82 C ATOM 0 HA PHE A 5 5.117 2.112 0.379 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.886 3.968 0.907 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.544 2.675 1.890 1.00 0.52 H new ATOM 0 HD1 PHE A 5 6.098 3.253 2.716 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.042 6.074 1.795 1.00 1.24 H new ATOM 0 HE1 PHE A 5 7.194 4.914 4.159 1.00 2.16 H new ATOM 0 HE2 PHE A 5 4.130 7.731 3.242 1.00 1.82 H new ATOM 0 HZ PHE A 5 6.206 7.152 4.431 1.00 1.82 H new ATOM 74 N GLU A 6 2.515 2.376 -0.915 1.00 0.26 N ATOM 75 CA GLU A 6 1.596 2.135 -2.028 1.00 0.29 C ATOM 76 C GLU A 6 0.144 2.269 -1.610 1.00 0.27 C ATOM 77 O GLU A 6 -0.217 1.957 -0.477 1.00 0.32 O ATOM 78 CB GLU A 6 1.814 0.749 -2.627 1.00 0.35 C ATOM 79 CG GLU A 6 2.977 0.694 -3.596 1.00 1.04 C ATOM 80 CD GLU A 6 3.278 -0.715 -4.067 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.387 -1.339 -4.681 1.00 2.36 O ATOM 82 OE2 GLU A 6 4.405 -1.195 -3.821 1.00 2.41 O ATOM 0 H GLU A 6 2.134 2.167 0.008 1.00 0.26 H new ATOM 0 HA GLU A 6 1.813 2.897 -2.776 1.00 0.29 H new ATOM 0 HB2 GLU A 6 1.987 0.035 -1.822 1.00 0.35 H new ATOM 0 HB3 GLU A 6 0.906 0.436 -3.142 1.00 0.35 H new ATOM 0 HG2 GLU A 6 2.756 1.322 -4.459 1.00 1.04 H new ATOM 0 HG3 GLU A 6 3.864 1.110 -3.118 1.00 1.04 H new ATOM 89 N TYR A 7 -0.690 2.719 -2.539 1.00 0.26 N ATOM 90 CA TYR A 7 -2.099 2.869 -2.273 1.00 0.26 C ATOM 91 C TYR A 7 -2.888 1.716 -2.864 1.00 0.24 C ATOM 92 O TYR A 7 -3.143 1.661 -4.066 1.00 0.32 O ATOM 93 CB TYR A 7 -2.597 4.206 -2.812 1.00 0.31 C ATOM 94 CG TYR A 7 -2.222 4.463 -4.253 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.037 4.032 -5.292 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.054 5.144 -4.575 1.00 1.25 C ATOM 97 CE1 TYR A 7 -2.698 4.270 -6.610 1.00 1.70 C ATOM 98 CE2 TYR A 7 -0.709 5.386 -5.891 1.00 1.45 C ATOM 99 CZ TYR A 7 -1.533 4.948 -6.904 1.00 1.28 C ATOM 100 OH TYR A 7 -1.193 5.189 -8.216 1.00 1.73 O ATOM 0 H TYR A 7 -0.406 2.985 -3.482 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.251 2.854 -1.194 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.682 4.243 -2.717 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.195 5.008 -2.193 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -3.951 3.502 -5.066 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -0.405 5.490 -3.784 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -3.342 3.927 -7.406 1.00 1.70 H new ATOM 0 HE2 TYR A 7 0.203 5.916 -6.124 1.00 1.45 H new ATOM 0 HH TYR A 7 -0.344 5.678 -8.249 1.00 1.73 H new ATOM 110 N ALA A 8 -3.278 0.796 -1.995 1.00 0.23 N ATOM 111 CA ALA A 8 -4.039 -0.371 -2.409 1.00 0.26 C ATOM 112 C ALA A 8 -5.529 -0.073 -2.362 1.00 0.28 C ATOM 113 O ALA A 8 -6.300 -0.803 -1.739 1.00 0.38 O ATOM 114 CB ALA A 8 -3.705 -1.562 -1.522 1.00 0.35 C ATOM 0 H ALA A 8 -3.079 0.836 -0.995 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.768 -0.618 -3.435 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.282 -2.429 -1.844 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.641 -1.786 -1.599 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -3.952 -1.325 -0.487 1.00 0.35 H new ATOM 120 N GLU A 9 -5.931 1.004 -3.029 1.00 0.25 N ATOM 121 CA GLU A 9 -7.322 1.401 -3.052 1.00 0.32 C ATOM 122 C GLU A 9 -7.891 1.350 -4.447 1.00 0.33 C ATOM 123 O GLU A 9 -7.166 1.211 -5.432 1.00 0.44 O ATOM 124 CB GLU A 9 -7.464 2.787 -2.421 1.00 0.41 C ATOM 125 CG GLU A 9 -7.509 3.959 -3.393 1.00 0.36 C ATOM 126 CD GLU A 9 -6.247 4.097 -4.221 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.120 3.380 -5.235 1.00 2.80 O ATOM 128 OE2 GLU A 9 -5.390 4.930 -3.859 1.00 2.65 O ATOM 0 H GLU A 9 -5.308 1.613 -3.559 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.904 0.692 -2.463 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.375 2.801 -1.823 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.630 2.940 -1.736 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.362 3.837 -4.060 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.671 4.880 -2.834 1.00 0.36 H new ATOM 135 N VAL A 10 -9.205 1.451 -4.520 1.00 0.24 N ATOM 136 CA VAL A 10 -9.874 1.395 -5.785 1.00 0.27 C ATOM 137 C VAL A 10 -10.383 2.757 -6.232 1.00 0.27 C ATOM 138 O VAL A 10 -10.681 2.954 -7.408 1.00 0.35 O ATOM 139 CB VAL A 10 -11.014 0.380 -5.751 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.538 0.117 -7.154 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.548 -0.907 -5.083 1.00 0.31 C ATOM 0 H VAL A 10 -9.820 1.572 -3.715 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.137 1.071 -6.520 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.836 0.790 -5.163 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.350 -0.609 -7.109 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -11.907 1.048 -7.585 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -10.733 -0.277 -7.775 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.368 -1.625 -5.064 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.712 -1.326 -5.644 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.229 -0.693 -4.063 1.00 0.31 H new ATOM 151 N ASP A 11 -10.461 3.699 -5.303 1.00 0.23 N ATOM 152 CA ASP A 11 -10.929 5.038 -5.630 1.00 0.26 C ATOM 153 C ASP A 11 -10.262 6.098 -4.760 1.00 0.24 C ATOM 154 O ASP A 11 -9.845 7.145 -5.254 1.00 0.28 O ATOM 155 CB ASP A 11 -12.446 5.123 -5.455 1.00 0.31 C ATOM 156 CG ASP A 11 -13.023 6.401 -6.029 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.322 6.426 -7.241 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.180 7.378 -5.265 1.00 2.19 O ATOM 0 H ASP A 11 -10.208 3.563 -4.324 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.663 5.231 -6.669 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.914 4.266 -5.940 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.691 5.061 -4.395 1.00 0.31 H new ATOM 163 N GLU A 12 -10.165 5.822 -3.464 1.00 0.21 N ATOM 164 CA GLU A 12 -9.590 6.784 -2.520 1.00 0.23 C ATOM 165 C GLU A 12 -9.007 6.089 -1.297 1.00 0.23 C ATOM 166 O GLU A 12 -9.227 4.909 -1.094 1.00 0.29 O ATOM 167 CB GLU A 12 -10.662 7.782 -2.083 1.00 0.26 C ATOM 168 CG GLU A 12 -11.097 8.733 -3.185 1.00 0.31 C ATOM 169 CD GLU A 12 -10.000 9.698 -3.589 1.00 1.19 C ATOM 170 OE1 GLU A 12 -9.881 10.765 -2.951 1.00 1.09 O ATOM 171 OE2 GLU A 12 -9.259 9.388 -4.546 1.00 2.18 O ATOM 0 H GLU A 12 -10.474 4.947 -3.041 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.780 7.308 -3.027 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.533 7.233 -1.725 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.284 8.363 -1.242 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -11.407 8.156 -4.056 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.967 9.298 -2.850 1.00 0.31 H new ATOM 178 N ILE A 13 -8.253 6.823 -0.487 1.00 0.22 N ATOM 179 CA ILE A 13 -7.673 6.258 0.730 1.00 0.22 C ATOM 180 C ILE A 13 -7.766 7.276 1.872 1.00 0.27 C ATOM 181 O ILE A 13 -8.439 8.299 1.746 1.00 0.34 O ATOM 182 CB ILE A 13 -6.192 5.841 0.528 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.296 7.071 0.370 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.071 4.967 -0.698 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.598 7.863 -0.884 1.00 0.34 C ATOM 0 H ILE A 13 -8.029 7.805 -0.648 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.242 5.362 0.979 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.868 5.287 1.409 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.418 7.717 1.240 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.253 6.755 0.351 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.030 4.676 -0.836 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.683 4.074 -0.570 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.413 5.519 -1.574 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.931 8.723 -0.941 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.449 7.230 -1.759 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.632 8.207 -0.857 1.00 0.34 H new ATOM 197 N VAL A 14 -7.091 6.992 2.978 1.00 0.25 N ATOM 198 CA VAL A 14 -7.088 7.891 4.128 1.00 0.30 C ATOM 199 C VAL A 14 -5.774 7.767 4.880 1.00 0.27 C ATOM 200 O VAL A 14 -5.036 8.740 5.035 1.00 0.30 O ATOM 201 CB VAL A 14 -8.265 7.607 5.085 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.186 8.491 6.324 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.590 7.812 4.366 1.00 0.67 C ATOM 0 H VAL A 14 -6.537 6.145 3.105 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.204 8.907 3.751 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.200 6.568 5.408 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.027 8.271 6.982 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.252 8.296 6.851 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.223 9.539 6.026 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.412 7.608 5.052 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.658 8.841 4.014 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.651 7.133 3.515 1.00 0.67 H new ATOM 213 N GLU A 15 -5.489 6.563 5.349 1.00 0.28 N ATOM 214 CA GLU A 15 -4.247 6.304 6.064 1.00 0.27 C ATOM 215 C GLU A 15 -3.193 5.811 5.081 1.00 0.26 C ATOM 216 O GLU A 15 -3.478 4.977 4.238 1.00 0.48 O ATOM 217 CB GLU A 15 -4.467 5.271 7.169 1.00 0.32 C ATOM 218 CG GLU A 15 -3.251 5.063 8.055 1.00 1.30 C ATOM 219 CD GLU A 15 -2.834 6.329 8.778 1.00 1.98 C ATOM 220 OE1 GLU A 15 -2.044 7.109 8.204 1.00 2.96 O ATOM 221 OE2 GLU A 15 -3.299 6.543 9.917 1.00 2.07 O ATOM 0 H GLU A 15 -6.098 5.751 5.249 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.904 7.228 6.529 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -5.308 5.586 7.787 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.743 4.319 6.716 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -3.468 4.285 8.787 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.420 4.705 7.447 1.00 1.30 H new ATOM 228 N LYS A 16 -1.984 6.341 5.174 1.00 0.20 N ATOM 229 CA LYS A 16 -0.915 5.937 4.262 1.00 0.23 C ATOM 230 C LYS A 16 0.456 6.069 4.928 1.00 0.25 C ATOM 231 O LYS A 16 1.069 7.135 4.882 1.00 0.35 O ATOM 232 CB LYS A 16 -0.960 6.813 3.011 1.00 0.32 C ATOM 233 CG LYS A 16 -1.195 8.285 3.316 1.00 0.41 C ATOM 234 CD LYS A 16 -1.208 9.127 2.050 1.00 0.50 C ATOM 235 CE LYS A 16 0.200 9.443 1.572 1.00 1.43 C ATOM 236 NZ LYS A 16 0.192 10.209 0.295 1.00 2.13 N ATOM 0 H LYS A 16 -1.716 7.044 5.862 1.00 0.20 H new ATOM 0 HA LYS A 16 -1.066 4.891 3.994 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -0.021 6.707 2.468 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.751 6.454 2.353 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -2.144 8.401 3.840 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.415 8.647 3.986 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -1.748 8.597 1.266 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.747 10.056 2.236 1.00 0.50 H new ATOM 0 HE2 LYS A 16 0.723 10.017 2.337 1.00 1.43 H new ATOM 0 HE3 LYS A 16 0.754 8.514 1.435 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 1.170 10.405 0.002 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -0.285 9.651 -0.442 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -0.315 11.107 0.432 1.00 2.13 H new ATOM 250 N ARG A 17 0.938 4.994 5.547 1.00 0.22 N ATOM 251 CA ARG A 17 2.230 5.040 6.232 1.00 0.31 C ATOM 252 C ARG A 17 2.866 3.661 6.327 1.00 0.30 C ATOM 253 O ARG A 17 2.620 2.933 7.289 1.00 0.33 O ATOM 254 CB ARG A 17 2.067 5.631 7.634 1.00 0.41 C ATOM 255 CG ARG A 17 1.698 7.105 7.639 1.00 1.20 C ATOM 256 CD ARG A 17 1.633 7.656 9.054 1.00 1.68 C ATOM 257 NE ARG A 17 1.336 9.086 9.075 1.00 2.30 N ATOM 258 CZ ARG A 17 1.389 9.833 10.172 1.00 3.07 C ATOM 259 NH1 ARG A 17 1.722 9.287 11.334 1.00 3.46 N ATOM 260 NH2 ARG A 17 1.107 11.127 10.109 1.00 3.83 N ATOM 0 H ARG A 17 0.463 4.092 5.590 1.00 0.22 H new ATOM 0 HA ARG A 17 2.890 5.677 5.643 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.298 5.072 8.167 1.00 0.41 H new ATOM 0 HB3 ARG A 17 2.998 5.497 8.185 1.00 0.41 H new ATOM 0 HG2 ARG A 17 2.432 7.667 7.061 1.00 1.20 H new ATOM 0 HG3 ARG A 17 0.734 7.242 7.149 1.00 1.20 H new ATOM 0 HD2 ARG A 17 0.869 7.119 9.616 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.584 7.476 9.556 1.00 1.68 H new ATOM 0 HE ARG A 17 1.073 9.536 8.198 1.00 2.30 H new ATOM 0 HH11 ARG A 17 1.938 8.292 11.386 1.00 3.46 H new ATOM 0 HH12 ARG A 17 1.762 9.863 12.175 1.00 3.46 H new ATOM 0 HH21 ARG A 17 0.849 11.550 9.217 1.00 3.83 H new ATOM 0 HH22 ARG A 17 1.148 11.700 10.952 1.00 3.83 H new ATOM 274 N GLY A 18 3.678 3.287 5.345 1.00 0.29 N ATOM 275 CA GLY A 18 4.300 1.982 5.406 1.00 0.28 C ATOM 276 C GLY A 18 5.647 1.890 4.719 1.00 0.32 C ATOM 277 O GLY A 18 6.510 2.752 4.881 1.00 0.41 O ATOM 0 H GLY A 18 3.912 3.850 4.527 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.421 1.701 6.452 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.627 1.252 4.956 1.00 0.28 H new ATOM 281 N LYS A 19 5.811 0.817 3.956 1.00 0.30 N ATOM 282 CA LYS A 19 7.045 0.536 3.239 1.00 0.36 C ATOM 283 C LYS A 19 6.870 0.782 1.739 1.00 0.45 C ATOM 284 O LYS A 19 7.098 1.885 1.242 1.00 0.76 O ATOM 285 CB LYS A 19 7.429 -0.915 3.516 1.00 0.29 C ATOM 286 CG LYS A 19 8.048 -1.146 4.880 1.00 0.37 C ATOM 287 CD LYS A 19 8.215 -2.630 5.141 1.00 0.33 C ATOM 288 CE LYS A 19 8.747 -2.902 6.539 1.00 0.51 C ATOM 289 NZ LYS A 19 10.070 -2.258 6.767 1.00 1.13 N ATOM 0 H LYS A 19 5.086 0.113 3.817 1.00 0.30 H new ATOM 0 HA LYS A 19 7.838 1.201 3.580 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.540 -1.538 3.423 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.131 -1.245 2.750 1.00 0.29 H new ATOM 0 HG2 LYS A 19 9.017 -0.649 4.935 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.418 -0.703 5.652 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.256 -3.132 5.013 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.897 -3.054 4.404 1.00 0.33 H new ATOM 0 HE2 LYS A 19 8.033 -2.535 7.276 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.837 -3.978 6.690 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.475 -2.603 7.661 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.711 -2.494 5.983 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.950 -1.226 6.817 1.00 1.13 H new ATOM 303 N GLY A 20 6.473 -0.264 1.040 1.00 0.47 N ATOM 304 CA GLY A 20 6.219 -0.204 -0.370 1.00 0.51 C ATOM 305 C GLY A 20 4.875 -0.814 -0.618 1.00 0.42 C ATOM 306 O GLY A 20 4.061 -0.301 -1.376 1.00 0.48 O ATOM 0 H GLY A 20 6.319 -1.186 1.448 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.240 0.829 -0.719 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.991 -0.742 -0.921 1.00 0.51 H new ATOM 310 N LYS A 21 4.677 -1.939 0.045 1.00 0.33 N ATOM 311 CA LYS A 21 3.424 -2.667 0.006 1.00 0.33 C ATOM 312 C LYS A 21 2.976 -3.059 1.424 1.00 0.27 C ATOM 313 O LYS A 21 1.878 -3.578 1.605 1.00 0.32 O ATOM 314 CB LYS A 21 3.552 -3.908 -0.878 1.00 0.46 C ATOM 315 CG LYS A 21 3.114 -3.675 -2.314 1.00 0.88 C ATOM 316 CD LYS A 21 1.618 -3.892 -2.487 1.00 1.58 C ATOM 317 CE LYS A 21 0.812 -2.989 -1.568 1.00 2.52 C ATOM 318 NZ LYS A 21 -0.653 -3.206 -1.715 1.00 3.41 N ATOM 0 H LYS A 21 5.389 -2.376 0.631 1.00 0.33 H new ATOM 0 HA LYS A 21 2.664 -2.014 -0.423 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.589 -4.243 -0.872 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.954 -4.713 -0.450 1.00 0.46 H new ATOM 0 HG2 LYS A 21 3.372 -2.659 -2.613 1.00 0.88 H new ATOM 0 HG3 LYS A 21 3.659 -4.349 -2.975 1.00 0.88 H new ATOM 0 HD2 LYS A 21 1.339 -3.700 -3.523 1.00 1.58 H new ATOM 0 HD3 LYS A 21 1.374 -4.934 -2.279 1.00 1.58 H new ATOM 0 HE2 LYS A 21 1.103 -3.172 -0.534 1.00 2.52 H new ATOM 0 HE3 LYS A 21 1.048 -1.947 -1.786 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 -1.144 -2.846 -0.872 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 -0.996 -2.701 -2.557 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 -0.845 -4.223 -1.819 1.00 3.41 H new ATOM 332 N ASP A 22 3.821 -2.784 2.432 1.00 0.21 N ATOM 333 CA ASP A 22 3.506 -3.103 3.813 1.00 0.23 C ATOM 334 C ASP A 22 2.757 -1.967 4.487 1.00 0.21 C ATOM 335 O ASP A 22 2.571 -1.958 5.702 1.00 0.26 O ATOM 336 CB ASP A 22 4.782 -3.387 4.590 1.00 0.26 C ATOM 337 CG ASP A 22 4.510 -3.910 5.986 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.371 -5.141 6.144 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.435 -3.088 6.924 1.00 1.22 O ATOM 0 H ASP A 22 4.730 -2.339 2.303 1.00 0.21 H new ATOM 0 HA ASP A 22 2.869 -3.987 3.809 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.381 -4.115 4.044 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.373 -2.474 4.657 1.00 0.26 H new ATOM 344 N VAL A 23 2.345 -1.008 3.687 1.00 0.17 N ATOM 345 CA VAL A 23 1.616 0.136 4.169 1.00 0.18 C ATOM 346 C VAL A 23 0.120 -0.123 4.176 1.00 0.16 C ATOM 347 O VAL A 23 -0.382 -0.963 3.431 1.00 0.18 O ATOM 348 CB VAL A 23 1.889 1.339 3.272 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.412 1.052 1.858 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.224 2.576 3.835 1.00 0.23 C ATOM 0 H VAL A 23 2.509 -1.003 2.680 1.00 0.17 H new ATOM 0 HA VAL A 23 1.949 0.332 5.188 1.00 0.18 H new ATOM 0 HB VAL A 23 2.963 1.523 3.238 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.611 1.916 1.224 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.941 0.184 1.465 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.341 0.849 1.869 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.427 3.427 3.184 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.148 2.415 3.896 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.617 2.779 4.831 1.00 0.23 H new ATOM 360 N GLU A 24 -0.582 0.640 4.986 1.00 0.18 N ATOM 361 CA GLU A 24 -2.022 0.506 5.094 1.00 0.22 C ATOM 362 C GLU A 24 -2.710 1.678 4.408 1.00 0.24 C ATOM 363 O GLU A 24 -2.468 2.837 4.744 1.00 0.48 O ATOM 364 CB GLU A 24 -2.450 0.436 6.559 1.00 0.34 C ATOM 365 CG GLU A 24 -1.951 1.602 7.395 1.00 0.45 C ATOM 366 CD GLU A 24 -2.334 1.477 8.856 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.582 0.827 9.613 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.384 2.030 9.245 1.00 1.22 O ATOM 0 H GLU A 24 -0.179 1.363 5.582 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.318 -0.420 4.602 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.538 0.403 6.610 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.082 -0.494 6.992 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.866 1.666 7.312 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.357 2.531 6.995 1.00 0.45 H new ATOM 375 N TYR A 25 -3.565 1.368 3.447 1.00 0.18 N ATOM 376 CA TYR A 25 -4.291 2.376 2.705 1.00 0.22 C ATOM 377 C TYR A 25 -5.779 2.062 2.711 1.00 0.30 C ATOM 378 O TYR A 25 -6.173 0.903 2.683 1.00 0.65 O ATOM 379 CB TYR A 25 -3.776 2.450 1.270 1.00 0.23 C ATOM 380 CG TYR A 25 -2.622 3.412 1.078 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.365 3.145 1.607 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.786 4.581 0.343 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.309 4.019 1.410 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.735 5.452 0.138 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.500 5.166 0.673 1.00 0.25 C ATOM 386 OH TYR A 25 0.550 6.030 0.468 1.00 0.30 O ATOM 0 H TYR A 25 -3.772 0.411 3.162 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.133 3.342 3.184 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.462 1.455 0.956 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.596 2.747 0.616 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.209 2.243 2.180 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.754 4.812 -0.076 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.661 3.802 1.833 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.881 6.353 -0.439 1.00 0.25 H new ATOM 0 HH TYR A 25 0.248 6.789 -0.073 1.00 0.30 H new ATOM 396 N LEU A 26 -6.597 3.097 2.728 1.00 0.19 N ATOM 397 CA LEU A 26 -8.035 2.932 2.742 1.00 0.19 C ATOM 398 C LEU A 26 -8.541 2.855 1.327 1.00 0.17 C ATOM 399 O LEU A 26 -7.875 3.307 0.400 1.00 0.17 O ATOM 400 CB LEU A 26 -8.698 4.110 3.464 1.00 0.20 C ATOM 401 CG LEU A 26 -10.202 4.260 3.212 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.905 4.833 4.431 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.461 5.118 1.982 1.00 0.96 C ATOM 0 H LEU A 26 -6.285 4.068 2.732 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.283 2.012 3.272 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.534 3.999 4.536 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.200 5.030 3.159 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.612 3.268 3.025 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.971 4.929 4.225 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.759 4.168 5.282 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.491 5.814 4.662 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.535 5.211 1.823 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.030 6.108 2.131 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.004 4.651 1.110 1.00 0.96 H new ATOM 415 N VAL A 27 -9.708 2.271 1.148 1.00 0.18 N ATOM 416 CA VAL A 27 -10.247 2.179 -0.181 1.00 0.18 C ATOM 417 C VAL A 27 -11.748 2.358 -0.247 1.00 0.18 C ATOM 418 O VAL A 27 -12.523 1.552 0.268 1.00 0.22 O ATOM 419 CB VAL A 27 -9.790 0.893 -0.924 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.660 0.184 -0.191 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.925 -0.087 -1.228 1.00 0.36 C ATOM 0 H VAL A 27 -10.283 1.865 1.886 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.821 3.030 -0.713 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.419 1.245 -1.886 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.371 -0.709 -0.745 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.803 0.853 -0.109 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.995 -0.100 0.807 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.525 -0.958 -1.747 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.392 -0.404 -0.295 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.668 0.401 -1.858 1.00 0.36 H new ATOM 431 N ARG A 28 -12.137 3.444 -0.882 1.00 0.16 N ATOM 432 CA ARG A 28 -13.525 3.711 -1.141 1.00 0.18 C ATOM 433 C ARG A 28 -13.802 2.995 -2.424 1.00 0.16 C ATOM 434 O ARG A 28 -14.072 3.608 -3.457 1.00 0.20 O ATOM 435 CB ARG A 28 -13.798 5.201 -1.290 1.00 0.21 C ATOM 436 CG ARG A 28 -13.202 6.047 -0.176 1.00 1.14 C ATOM 437 CD ARG A 28 -13.651 7.497 -0.274 1.00 1.22 C ATOM 438 NE ARG A 28 -15.103 7.626 -0.219 1.00 1.99 N ATOM 439 CZ ARG A 28 -15.736 8.793 -0.138 1.00 2.29 C ATOM 440 NH1 ARG A 28 -15.042 9.923 -0.094 1.00 2.04 N ATOM 441 NH2 ARG A 28 -17.061 8.831 -0.099 1.00 3.27 N ATOM 0 H ARG A 28 -11.499 4.160 -1.229 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.161 3.379 -0.321 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.398 5.541 -2.245 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.876 5.363 -1.320 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.498 5.638 0.790 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.114 5.998 -0.223 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.205 8.070 0.539 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -13.284 7.928 -1.206 1.00 1.22 H new ATOM 0 HE ARG A 28 -15.664 6.774 -0.244 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.023 9.897 -0.122 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -15.528 10.818 -0.032 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -17.597 7.964 -0.131 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -17.544 9.727 -0.037 1.00 3.27 H new ATOM 455 N TRP A 29 -13.706 1.670 -2.322 1.00 0.19 N ATOM 456 CA TRP A 29 -13.862 0.757 -3.432 1.00 0.25 C ATOM 457 C TRP A 29 -14.724 1.336 -4.532 1.00 0.25 C ATOM 458 O TRP A 29 -15.944 1.215 -4.514 1.00 0.30 O ATOM 459 CB TRP A 29 -14.468 -0.533 -2.922 1.00 0.34 C ATOM 460 CG TRP A 29 -14.716 -1.533 -4.007 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.990 -1.679 -5.154 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.748 -2.523 -4.053 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.511 -2.699 -5.914 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.589 -3.233 -5.258 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.790 -2.880 -3.192 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -16.436 -4.276 -5.624 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.630 -3.917 -3.558 1.00 1.02 C ATOM 468 CH2 TRP A 29 -17.447 -4.605 -4.764 1.00 1.31 C ATOM 0 H TRP A 29 -13.512 1.199 -1.438 1.00 0.19 H new ATOM 0 HA TRP A 29 -12.878 0.572 -3.863 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -13.803 -0.971 -2.178 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.409 -0.311 -2.418 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.132 -1.081 -5.424 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -14.154 -3.008 -6.818 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.937 -2.356 -2.259 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -16.299 -4.807 -6.555 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -18.440 -4.201 -2.903 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -18.118 -5.412 -5.020 1.00 1.31 H new ATOM 479 N LYS A 30 -14.044 2.022 -5.454 1.00 0.25 N ATOM 480 CA LYS A 30 -14.694 2.661 -6.619 1.00 0.30 C ATOM 481 C LYS A 30 -15.973 1.934 -7.046 1.00 0.36 C ATOM 482 O LYS A 30 -16.945 2.564 -7.461 1.00 0.42 O ATOM 483 CB LYS A 30 -13.734 2.713 -7.810 1.00 0.35 C ATOM 484 CG LYS A 30 -14.290 3.473 -9.003 1.00 0.69 C ATOM 485 CD LYS A 30 -13.267 3.584 -10.122 1.00 1.11 C ATOM 486 CE LYS A 30 -13.802 4.398 -11.288 1.00 1.70 C ATOM 487 NZ LYS A 30 -12.793 4.544 -12.373 1.00 2.46 N ATOM 0 H LYS A 30 -13.033 2.154 -5.422 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.962 3.671 -6.307 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.801 3.180 -7.494 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.493 1.695 -8.117 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.182 2.968 -9.373 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.596 4.471 -8.689 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.358 4.048 -9.740 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.995 2.587 -10.468 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -14.696 3.918 -11.686 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.101 5.385 -10.935 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -13.197 5.106 -13.150 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -11.950 5.025 -12.000 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -12.527 3.604 -12.728 1.00 2.46 H new ATOM 501 N ASP A 31 -15.960 0.610 -6.944 1.00 0.39 N ATOM 502 CA ASP A 31 -17.120 -0.201 -7.295 1.00 0.48 C ATOM 503 C ASP A 31 -17.724 -0.824 -6.041 1.00 0.45 C ATOM 504 O ASP A 31 -17.883 -2.041 -5.952 1.00 0.52 O ATOM 505 CB ASP A 31 -16.724 -1.297 -8.286 1.00 0.59 C ATOM 506 CG ASP A 31 -16.134 -0.735 -9.564 1.00 1.31 C ATOM 507 OD1 ASP A 31 -16.911 -0.432 -10.493 1.00 2.02 O ATOM 508 OD2 ASP A 31 -14.895 -0.600 -9.636 1.00 1.92 O ATOM 0 H ASP A 31 -15.155 0.073 -6.620 1.00 0.39 H new ATOM 0 HA ASP A 31 -17.864 0.442 -7.764 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.000 -1.963 -7.817 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -17.600 -1.899 -8.527 1.00 0.59 H new ATOM 513 N GLY A 32 -18.060 0.024 -5.073 1.00 0.39 N ATOM 514 CA GLY A 32 -18.626 -0.451 -3.824 1.00 0.40 C ATOM 515 C GLY A 32 -19.586 0.544 -3.201 1.00 0.42 C ATOM 516 O GLY A 32 -20.126 1.413 -3.886 1.00 0.59 O ATOM 0 H GLY A 32 -17.949 1.036 -5.133 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.148 -1.391 -4.001 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.820 -0.661 -3.121 1.00 0.40 H new ATOM 520 N GLY A 33 -19.798 0.412 -1.896 1.00 0.43 N ATOM 521 CA GLY A 33 -20.692 1.311 -1.192 1.00 0.48 C ATOM 522 C GLY A 33 -20.267 1.537 0.246 1.00 0.46 C ATOM 523 O GLY A 33 -21.076 1.930 1.086 1.00 0.86 O ATOM 0 H GLY A 33 -19.365 -0.304 -1.312 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.726 2.268 -1.713 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.702 0.903 -1.210 1.00 0.48 H new ATOM 527 N ASP A 34 -18.993 1.283 0.529 1.00 0.45 N ATOM 528 CA ASP A 34 -18.455 1.457 1.873 1.00 0.40 C ATOM 529 C ASP A 34 -16.984 1.856 1.820 1.00 0.38 C ATOM 530 O ASP A 34 -16.437 2.100 0.745 1.00 0.62 O ATOM 531 CB ASP A 34 -18.617 0.168 2.679 1.00 0.55 C ATOM 532 CG ASP A 34 -20.068 -0.251 2.816 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.738 0.224 3.757 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.534 -1.054 1.980 1.00 2.13 O ATOM 0 H ASP A 34 -18.313 0.955 -0.157 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.013 2.256 2.362 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.055 -0.632 2.197 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.187 0.307 3.671 1.00 0.55 H new ATOM 539 N CYS A 35 -16.350 1.920 2.985 1.00 0.40 N ATOM 540 CA CYS A 35 -14.941 2.291 3.067 1.00 0.44 C ATOM 541 C CYS A 35 -14.244 1.539 4.196 1.00 0.39 C ATOM 542 O CYS A 35 -14.780 1.416 5.297 1.00 0.61 O ATOM 543 CB CYS A 35 -14.803 3.798 3.281 1.00 0.72 C ATOM 544 SG CYS A 35 -15.644 4.802 2.035 1.00 1.60 S ATOM 0 H CYS A 35 -16.788 1.720 3.885 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.463 2.018 2.126 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -15.199 4.052 4.264 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.744 4.058 3.287 1.00 0.72 H new ATOM 0 HG CYS A 35 -16.039 4.040 1.058 1.00 1.60 H new ATOM 550 N GLU A 36 -13.044 1.040 3.915 1.00 0.32 N ATOM 551 CA GLU A 36 -12.269 0.302 4.906 1.00 0.43 C ATOM 552 C GLU A 36 -10.773 0.478 4.665 1.00 0.34 C ATOM 553 O GLU A 36 -10.361 1.124 3.701 1.00 0.36 O ATOM 554 CB GLU A 36 -12.631 -1.183 4.870 1.00 0.63 C ATOM 555 CG GLU A 36 -14.091 -1.462 5.190 1.00 1.20 C ATOM 556 CD GLU A 36 -14.411 -2.944 5.206 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.038 -3.622 6.186 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.032 -3.427 4.237 1.00 2.27 O ATOM 0 H GLU A 36 -12.587 1.134 3.008 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.512 0.702 5.890 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.402 -1.580 3.881 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.003 -1.719 5.582 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.335 -1.031 6.161 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.722 -0.966 4.453 1.00 1.20 H new ATOM 565 N TRP A 37 -9.964 -0.099 5.548 1.00 0.40 N ATOM 566 CA TRP A 37 -8.515 -0.004 5.436 1.00 0.33 C ATOM 567 C TRP A 37 -7.927 -1.248 4.780 1.00 0.35 C ATOM 568 O TRP A 37 -8.456 -2.349 4.929 1.00 0.46 O ATOM 569 CB TRP A 37 -7.894 0.174 6.820 1.00 0.38 C ATOM 570 CG TRP A 37 -8.414 1.371 7.557 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.842 2.545 7.010 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.558 1.512 8.976 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.245 3.408 8.001 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.080 2.797 9.216 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.296 0.677 10.065 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.345 3.265 10.500 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -8.560 1.143 11.339 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.080 2.426 11.547 1.00 0.70 C ATOM 0 H TRP A 37 -10.290 -0.638 6.350 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.286 0.860 4.812 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.085 -0.720 7.413 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -6.813 0.262 6.716 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.861 2.764 5.953 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.608 4.350 7.855 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -7.895 -0.314 9.914 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -9.745 4.255 10.663 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.362 0.506 12.189 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.276 2.760 12.555 1.00 0.70 H new ATOM 589 N VAL A 38 -6.828 -1.063 4.055 1.00 0.28 N ATOM 590 CA VAL A 38 -6.157 -2.177 3.402 1.00 0.37 C ATOM 591 C VAL A 38 -5.131 -2.783 4.344 1.00 0.36 C ATOM 592 O VAL A 38 -4.697 -2.142 5.303 1.00 0.31 O ATOM 593 CB VAL A 38 -5.452 -1.754 2.095 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.686 -2.929 1.498 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.459 -1.218 1.093 1.00 0.46 C ATOM 0 H VAL A 38 -6.386 -0.156 3.906 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.924 -2.909 3.148 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.743 -0.960 2.330 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -4.195 -2.613 0.577 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.936 -3.273 2.210 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.379 -3.742 1.280 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.942 -0.925 0.179 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.192 -1.992 0.864 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.967 -0.351 1.516 1.00 0.46 H new ATOM 605 N LYS A 39 -4.744 -4.016 4.068 1.00 0.46 N ATOM 606 CA LYS A 39 -3.781 -4.705 4.903 1.00 0.48 C ATOM 607 C LYS A 39 -2.392 -4.100 4.795 1.00 0.38 C ATOM 608 O LYS A 39 -1.679 -4.304 3.813 1.00 0.45 O ATOM 609 CB LYS A 39 -3.741 -6.193 4.552 1.00 0.63 C ATOM 610 CG LYS A 39 -2.755 -6.990 5.388 1.00 0.67 C ATOM 611 CD LYS A 39 -2.834 -8.473 5.068 1.00 1.09 C ATOM 612 CE LYS A 39 -1.821 -9.270 5.873 1.00 1.61 C ATOM 613 NZ LYS A 39 -1.928 -10.731 5.606 1.00 2.32 N ATOM 0 H LYS A 39 -5.082 -4.558 3.273 1.00 0.46 H new ATOM 0 HA LYS A 39 -4.106 -4.588 5.937 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.738 -6.615 4.681 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.483 -6.302 3.499 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.743 -6.629 5.203 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.961 -6.832 6.447 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.838 -8.839 5.280 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.657 -8.627 4.004 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -0.815 -8.929 5.630 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -1.973 -9.083 6.936 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -1.221 -11.240 6.174 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -2.880 -11.062 5.861 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -1.758 -10.913 4.596 1.00 2.32 H new ATOM 627 N GLY A 40 -2.021 -3.353 5.828 1.00 0.32 N ATOM 628 CA GLY A 40 -0.714 -2.733 5.874 1.00 0.27 C ATOM 629 C GLY A 40 0.326 -3.611 6.542 1.00 0.28 C ATOM 630 O GLY A 40 1.177 -3.125 7.284 1.00 0.35 O ATOM 0 H GLY A 40 -2.609 -3.166 6.640 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.390 -2.501 4.859 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.784 -1.787 6.411 1.00 0.27 H new ATOM 634 N VAL A 41 0.242 -4.912 6.291 1.00 0.29 N ATOM 635 CA VAL A 41 1.196 -5.862 6.841 1.00 0.39 C ATOM 636 C VAL A 41 1.992 -6.523 5.719 1.00 0.38 C ATOM 637 O VAL A 41 2.804 -7.413 5.966 1.00 0.45 O ATOM 638 CB VAL A 41 0.506 -6.967 7.659 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.495 -7.620 8.612 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.693 -6.415 8.417 1.00 0.51 C ATOM 0 H VAL A 41 -0.481 -5.333 5.707 1.00 0.29 H new ATOM 0 HA VAL A 41 1.856 -5.298 7.500 1.00 0.39 H new ATOM 0 HB VAL A 41 0.143 -7.727 6.967 1.00 0.50 H new ATOM 0 HG11 VAL A 41 0.990 -8.399 9.183 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.313 -8.060 8.042 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.892 -6.869 9.295 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.163 -7.216 8.987 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.363 -5.630 9.098 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.412 -6.003 7.709 1.00 0.51 H new ATOM 650 N HIS A 42 1.755 -6.083 4.483 1.00 0.35 N ATOM 651 CA HIS A 42 2.447 -6.635 3.336 1.00 0.40 C ATOM 652 C HIS A 42 3.896 -6.224 3.367 1.00 0.36 C ATOM 653 O HIS A 42 4.330 -5.340 2.632 1.00 0.31 O ATOM 654 CB HIS A 42 1.758 -6.199 2.042 1.00 0.43 C ATOM 655 CG HIS A 42 1.066 -7.322 1.334 1.00 0.64 C ATOM 656 ND1 HIS A 42 1.366 -7.700 0.043 1.00 1.35 N ATOM 657 CD2 HIS A 42 0.081 -8.154 1.748 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.596 -8.715 -0.307 1.00 1.32 C ATOM 659 NE2 HIS A 42 -0.191 -9.009 0.710 1.00 1.17 N ATOM 0 H HIS A 42 1.087 -5.345 4.258 1.00 0.35 H new ATOM 0 HA HIS A 42 2.408 -7.724 3.375 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.031 -5.419 2.270 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.499 -5.759 1.374 1.00 0.43 H new ATOM 0 HD2 HIS A 42 -0.401 -8.146 2.715 1.00 1.27 H new ATOM 0 HE1 HIS A 42 0.609 -9.218 -1.263 1.00 1.32 H new ATOM 0 HE2 HIS A 42 -0.889 -9.752 0.723 1.00 1.17 H new ATOM 668 N VAL A 43 4.629 -6.919 4.225 1.00 0.43 N ATOM 669 CA VAL A 43 6.048 -6.669 4.441 1.00 0.44 C ATOM 670 C VAL A 43 6.876 -6.769 3.173 1.00 0.44 C ATOM 671 O VAL A 43 7.594 -7.744 2.955 1.00 0.54 O ATOM 672 CB VAL A 43 6.632 -7.632 5.495 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.098 -7.318 5.759 1.00 1.49 C ATOM 674 CG2 VAL A 43 5.827 -7.567 6.783 1.00 1.34 C ATOM 0 H VAL A 43 4.254 -7.677 4.795 1.00 0.43 H new ATOM 0 HA VAL A 43 6.107 -5.641 4.799 1.00 0.44 H new ATOM 0 HB VAL A 43 6.568 -8.647 5.103 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.489 -8.009 6.505 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.665 -7.423 4.834 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.191 -6.296 6.127 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.254 -8.253 7.514 1.00 1.34 H new ATOM 0 HG22 VAL A 43 5.855 -6.552 7.179 1.00 1.34 H new ATOM 0 HG23 VAL A 43 4.794 -7.849 6.581 1.00 1.34 H new ATOM 684 N ALA A 44 6.764 -5.744 2.342 1.00 0.36 N ATOM 685 CA ALA A 44 7.538 -5.661 1.126 1.00 0.42 C ATOM 686 C ALA A 44 8.820 -4.911 1.420 1.00 0.41 C ATOM 687 O ALA A 44 9.154 -3.928 0.759 1.00 0.45 O ATOM 688 CB ALA A 44 6.742 -4.987 0.021 1.00 0.48 C ATOM 0 H ALA A 44 6.137 -4.954 2.495 1.00 0.36 H new ATOM 0 HA ALA A 44 7.781 -6.664 0.774 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.347 -4.937 -0.884 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.838 -5.562 -0.178 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.470 -3.978 0.332 1.00 0.48 H new ATOM 694 N GLU A 45 9.532 -5.395 2.431 1.00 0.43 N ATOM 695 CA GLU A 45 10.786 -4.792 2.855 1.00 0.49 C ATOM 696 C GLU A 45 11.702 -4.577 1.661 1.00 0.53 C ATOM 697 O GLU A 45 12.617 -3.762 1.710 1.00 0.62 O ATOM 698 CB GLU A 45 11.480 -5.671 3.897 1.00 0.58 C ATOM 699 CG GLU A 45 12.802 -5.104 4.385 1.00 1.27 C ATOM 700 CD GLU A 45 13.488 -6.006 5.392 1.00 1.96 C ATOM 701 OE1 GLU A 45 13.188 -5.885 6.598 1.00 2.42 O ATOM 702 OE2 GLU A 45 14.328 -6.830 4.975 1.00 2.44 O ATOM 0 H GLU A 45 9.257 -6.212 2.976 1.00 0.43 H new ATOM 0 HA GLU A 45 10.565 -3.825 3.306 1.00 0.49 H new ATOM 0 HB2 GLU A 45 10.814 -5.804 4.750 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.653 -6.659 3.470 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.463 -4.949 3.532 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.629 -4.127 4.836 1.00 1.27 H new ATOM 709 N ASP A 46 11.468 -5.336 0.600 1.00 0.54 N ATOM 710 CA ASP A 46 12.257 -5.195 -0.614 1.00 0.62 C ATOM 711 C ASP A 46 11.947 -3.864 -1.288 1.00 0.65 C ATOM 712 O ASP A 46 12.852 -3.091 -1.599 1.00 0.75 O ATOM 713 CB ASP A 46 11.966 -6.345 -1.579 1.00 0.68 C ATOM 714 CG ASP A 46 12.302 -7.700 -0.985 1.00 1.64 C ATOM 715 OD1 ASP A 46 13.502 -8.038 -0.919 1.00 1.96 O ATOM 716 OD2 ASP A 46 11.363 -8.423 -0.588 1.00 2.48 O ATOM 0 H ASP A 46 10.742 -6.052 0.555 1.00 0.54 H new ATOM 0 HA ASP A 46 13.313 -5.223 -0.345 1.00 0.62 H new ATOM 0 HB2 ASP A 46 10.912 -6.325 -1.856 1.00 0.68 H new ATOM 0 HB3 ASP A 46 12.539 -6.201 -2.495 1.00 0.68 H new ATOM 721 N VAL A 47 10.658 -3.592 -1.479 1.00 0.62 N ATOM 722 CA VAL A 47 10.218 -2.355 -2.122 1.00 0.72 C ATOM 723 C VAL A 47 10.729 -1.128 -1.371 1.00 0.75 C ATOM 724 O VAL A 47 10.971 -0.090 -1.967 1.00 0.88 O ATOM 725 CB VAL A 47 8.684 -2.285 -2.191 1.00 0.73 C ATOM 726 CG1 VAL A 47 8.240 -1.045 -2.949 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.109 -3.543 -2.831 1.00 0.76 C ATOM 0 H VAL A 47 9.899 -4.212 -1.197 1.00 0.62 H new ATOM 0 HA VAL A 47 10.630 -2.359 -3.131 1.00 0.72 H new ATOM 0 HB VAL A 47 8.301 -2.221 -1.172 1.00 0.73 H new ATOM 0 HG11 VAL A 47 7.151 -1.013 -2.988 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.612 -0.155 -2.441 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.638 -1.076 -3.963 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.022 -3.468 -2.868 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.500 -3.648 -3.843 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.393 -4.414 -2.240 1.00 0.76 H new ATOM 737 N ALA A 48 10.895 -1.298 -0.063 1.00 0.68 N ATOM 738 CA ALA A 48 11.366 -0.270 0.868 1.00 0.77 C ATOM 739 C ALA A 48 12.881 -0.278 0.925 1.00 0.86 C ATOM 740 O ALA A 48 13.537 0.725 0.647 1.00 0.99 O ATOM 741 CB ALA A 48 10.799 -0.531 2.255 1.00 0.70 C ATOM 0 H ALA A 48 10.699 -2.187 0.398 1.00 0.68 H new ATOM 0 HA ALA A 48 11.027 0.706 0.519 1.00 0.77 H new ATOM 0 HB1 ALA A 48 11.153 0.237 2.943 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.710 -0.507 2.213 1.00 0.70 H new ATOM 0 HB3 ALA A 48 11.127 -1.510 2.604 1.00 0.70 H new ATOM 747 N LYS A 49 13.430 -1.433 1.289 1.00 0.81 N ATOM 748 CA LYS A 49 14.870 -1.602 1.374 1.00 0.92 C ATOM 749 C LYS A 49 15.499 -1.217 0.046 1.00 0.98 C ATOM 750 O LYS A 49 16.634 -0.750 -0.015 1.00 1.11 O ATOM 751 CB LYS A 49 15.226 -3.048 1.728 1.00 0.90 C ATOM 752 CG LYS A 49 16.720 -3.282 1.897 1.00 1.34 C ATOM 753 CD LYS A 49 17.028 -4.739 2.209 1.00 2.07 C ATOM 754 CE LYS A 49 16.447 -5.160 3.549 1.00 2.67 C ATOM 755 NZ LYS A 49 17.114 -4.468 4.687 1.00 3.35 N ATOM 0 H LYS A 49 12.894 -2.267 1.530 1.00 0.81 H new ATOM 0 HA LYS A 49 15.257 -0.956 2.162 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.717 -3.323 2.651 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.849 -3.708 0.947 1.00 0.90 H new ATOM 0 HG2 LYS A 49 17.240 -2.987 0.986 1.00 1.34 H new ATOM 0 HG3 LYS A 49 17.099 -2.650 2.700 1.00 1.34 H new ATOM 0 HD2 LYS A 49 16.623 -5.374 1.421 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.108 -4.890 2.217 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.379 -4.941 3.567 1.00 2.67 H new ATOM 0 HE3 LYS A 49 16.553 -6.238 3.668 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 16.812 -4.902 5.582 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.146 -4.557 4.591 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.851 -3.462 4.684 1.00 3.35 H new ATOM 769 N ASP A 50 14.751 -1.439 -1.026 1.00 0.91 N ATOM 770 CA ASP A 50 15.220 -1.087 -2.348 1.00 1.00 C ATOM 771 C ASP A 50 14.779 0.327 -2.693 1.00 1.12 C ATOM 772 O ASP A 50 15.407 1.003 -3.509 1.00 1.28 O ATOM 773 CB ASP A 50 14.738 -2.105 -3.393 1.00 0.94 C ATOM 774 CG ASP A 50 13.328 -1.863 -3.923 1.00 1.38 C ATOM 775 OD1 ASP A 50 13.020 -0.721 -4.325 1.00 1.45 O ATOM 776 OD2 ASP A 50 12.542 -2.832 -3.965 1.00 2.00 O ATOM 0 H ASP A 50 13.822 -1.859 -1.001 1.00 0.91 H new ATOM 0 HA ASP A 50 16.310 -1.115 -2.356 1.00 1.00 H new ATOM 0 HB2 ASP A 50 15.432 -2.098 -4.233 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.779 -3.102 -2.954 1.00 0.94 H new ATOM 781 N TYR A 51 13.690 0.776 -2.070 1.00 1.07 N ATOM 782 CA TYR A 51 13.194 2.115 -2.325 1.00 1.22 C ATOM 783 C TYR A 51 14.174 3.146 -1.812 1.00 1.37 C ATOM 784 O TYR A 51 14.773 3.912 -2.566 1.00 1.51 O ATOM 785 CB TYR A 51 11.862 2.384 -1.644 1.00 1.20 C ATOM 786 CG TYR A 51 10.694 2.523 -2.597 1.00 1.26 C ATOM 787 CD1 TYR A 51 10.851 3.117 -3.842 1.00 1.68 C ATOM 788 CD2 TYR A 51 9.435 2.044 -2.254 1.00 1.11 C ATOM 789 CE1 TYR A 51 9.788 3.233 -4.718 1.00 1.87 C ATOM 790 CE2 TYR A 51 8.368 2.157 -3.123 1.00 1.18 C ATOM 791 CZ TYR A 51 8.548 2.806 -4.344 1.00 1.57 C ATOM 792 OH TYR A 51 7.488 2.862 -5.223 1.00 1.77 O ATOM 0 H TYR A 51 13.146 0.237 -1.396 1.00 1.07 H new ATOM 0 HA TYR A 51 13.066 2.187 -3.405 1.00 1.22 H new ATOM 0 HB2 TYR A 51 11.653 1.573 -0.947 1.00 1.20 H new ATOM 0 HB3 TYR A 51 11.946 3.297 -1.055 1.00 1.20 H new ATOM 0 HD1 TYR A 51 11.820 3.495 -4.131 1.00 1.68 H new ATOM 0 HD2 TYR A 51 9.289 1.576 -1.292 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.939 3.661 -5.698 1.00 1.87 H new ATOM 0 HE2 TYR A 51 7.404 1.747 -2.860 1.00 1.18 H new ATOM 0 HH TYR A 51 6.682 2.515 -4.786 1.00 1.77 H new ATOM 802 N GLU A 52 14.319 3.134 -0.492 1.00 1.35 N ATOM 803 CA GLU A 52 15.172 4.077 0.197 1.00 1.51 C ATOM 804 C GLU A 52 16.593 3.551 0.343 1.00 1.55 C ATOM 805 O GLU A 52 17.560 4.233 0.003 1.00 1.70 O ATOM 806 CB GLU A 52 14.593 4.415 1.574 1.00 1.52 C ATOM 807 CG GLU A 52 14.553 3.236 2.535 1.00 1.43 C ATOM 808 CD GLU A 52 13.895 3.581 3.856 1.00 1.44 C ATOM 809 OE1 GLU A 52 14.602 4.073 4.761 1.00 1.77 O ATOM 810 OE2 GLU A 52 12.673 3.360 3.985 1.00 1.20 O ATOM 0 H GLU A 52 13.848 2.470 0.123 1.00 1.35 H new ATOM 0 HA GLU A 52 15.212 4.983 -0.408 1.00 1.51 H new ATOM 0 HB2 GLU A 52 15.186 5.214 2.020 1.00 1.52 H new ATOM 0 HB3 GLU A 52 13.582 4.801 1.447 1.00 1.52 H new ATOM 0 HG2 GLU A 52 14.014 2.411 2.069 1.00 1.43 H new ATOM 0 HG3 GLU A 52 15.569 2.888 2.720 1.00 1.43 H new ATOM 817 N ASP A 53 16.705 2.334 0.850 1.00 1.43 N ATOM 818 CA ASP A 53 17.998 1.705 1.061 1.00 1.48 C ATOM 819 C ASP A 53 18.577 1.166 -0.253 1.00 1.47 C ATOM 820 O ASP A 53 19.736 0.753 -0.301 1.00 1.59 O ATOM 821 CB ASP A 53 17.843 0.596 2.109 1.00 1.40 C ATOM 822 CG ASP A 53 18.982 -0.410 2.113 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.935 -1.363 1.307 1.00 2.30 O ATOM 824 OD2 ASP A 53 19.921 -0.242 2.921 1.00 1.84 O ATOM 0 H ASP A 53 15.909 1.758 1.125 1.00 1.43 H new ATOM 0 HA ASP A 53 18.707 2.447 1.429 1.00 1.48 H new ATOM 0 HB2 ASP A 53 17.769 1.051 3.097 1.00 1.40 H new ATOM 0 HB3 ASP A 53 16.906 0.069 1.930 1.00 1.40 H new ATOM 829 N GLY A 54 17.772 1.167 -1.313 1.00 1.36 N ATOM 830 CA GLY A 54 18.245 0.692 -2.600 1.00 1.37 C ATOM 831 C GLY A 54 18.854 1.805 -3.428 1.00 1.49 C ATOM 832 O GLY A 54 19.844 1.597 -4.131 1.00 1.61 O ATOM 0 H GLY A 54 16.804 1.487 -1.303 1.00 1.36 H new ATOM 0 HA2 GLY A 54 18.986 -0.093 -2.447 1.00 1.37 H new ATOM 0 HA3 GLY A 54 17.416 0.245 -3.148 1.00 1.37 H new