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 Set 1.1: A 21 LYS NZ :NH3+ -123:sc= 0.696 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 3:sc= 0.0665! 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+ 176:sc= -4.76! (180deg=-4.94!) USER MOD Single : A 25 TYR OH : rot 36:sc= -2.09! USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= -0.0452 (180deg=-0.238) USER MOD Single : A 35 CYS SG : rot 35:sc= 0.207 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.553 3.810 0.694 1.00 0.41 N ATOM 55 CA PHE A 5 4.159 3.430 0.853 1.00 0.40 C ATOM 56 C PHE A 5 3.449 3.376 -0.502 1.00 0.40 C ATOM 57 O PHE A 5 3.735 4.174 -1.395 1.00 0.65 O ATOM 58 CB PHE A 5 3.458 4.436 1.762 1.00 0.52 C ATOM 59 CG PHE A 5 3.650 5.865 1.335 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.068 6.341 0.172 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.417 6.730 2.099 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.246 7.653 -0.222 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.600 8.043 1.711 1.00 1.82 C ATOM 64 CZ PHE A 5 4.013 8.506 0.549 1.00 1.82 C ATOM 0 HA PHE A 5 4.119 2.437 1.301 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.392 4.212 1.785 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.831 4.316 2.779 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.468 5.679 -0.434 1.00 1.61 H new ATOM 0 HD2 PHE A 5 4.877 6.373 3.009 1.00 1.24 H new ATOM 0 HE1 PHE A 5 2.787 8.012 -1.131 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.201 8.707 2.315 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.153 9.532 0.244 1.00 1.82 H new ATOM 74 N GLU A 6 2.528 2.429 -0.647 1.00 0.26 N ATOM 75 CA GLU A 6 1.766 2.275 -1.886 1.00 0.29 C ATOM 76 C GLU A 6 0.263 2.230 -1.596 1.00 0.27 C ATOM 77 O GLU A 6 -0.168 1.643 -0.606 1.00 0.32 O ATOM 78 CB GLU A 6 2.200 1.005 -2.623 1.00 0.35 C ATOM 79 CG GLU A 6 1.448 0.771 -3.923 1.00 1.04 C ATOM 80 CD GLU A 6 1.506 1.968 -4.853 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.509 2.102 -5.585 1.00 2.41 O ATOM 82 OE2 GLU A 6 0.549 2.771 -4.846 1.00 2.36 O ATOM 0 H GLU A 6 2.289 1.754 0.079 1.00 0.26 H new ATOM 0 HA GLU A 6 1.969 3.137 -2.521 1.00 0.29 H new ATOM 0 HB2 GLU A 6 3.267 1.065 -2.836 1.00 0.35 H new ATOM 0 HB3 GLU A 6 2.053 0.146 -1.968 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.867 -0.099 -4.429 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.407 0.539 -3.700 1.00 1.04 H new ATOM 89 N TYR A 7 -0.536 2.840 -2.470 1.00 0.26 N ATOM 90 CA TYR A 7 -1.977 2.880 -2.281 1.00 0.26 C ATOM 91 C TYR A 7 -2.668 1.683 -2.904 1.00 0.24 C ATOM 92 O TYR A 7 -2.666 1.496 -4.121 1.00 0.32 O ATOM 93 CB TYR A 7 -2.538 4.179 -2.853 1.00 0.31 C ATOM 94 CG TYR A 7 -2.269 4.363 -4.330 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.139 3.851 -5.285 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.146 5.051 -4.769 1.00 1.25 C ATOM 97 CE1 TYR A 7 -2.894 4.018 -6.636 1.00 1.70 C ATOM 98 CE2 TYR A 7 -0.894 5.224 -6.115 1.00 1.45 C ATOM 99 CZ TYR A 7 -1.770 4.704 -7.045 1.00 1.28 C ATOM 100 OH TYR A 7 -1.522 4.873 -8.388 1.00 1.73 O ATOM 0 H TYR A 7 -0.207 3.311 -3.313 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.173 2.840 -1.210 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.614 4.205 -2.683 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.109 5.020 -2.308 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -4.021 3.314 -4.967 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -0.457 5.458 -4.044 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -3.579 3.613 -7.366 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -0.016 5.763 -6.438 1.00 1.45 H new ATOM 0 HH TYR A 7 -0.691 5.379 -8.506 1.00 1.73 H new ATOM 110 N ALA A 8 -3.254 0.872 -2.036 1.00 0.23 N ATOM 111 CA ALA A 8 -3.979 -0.312 -2.452 1.00 0.26 C ATOM 112 C ALA A 8 -5.474 -0.037 -2.409 1.00 0.28 C ATOM 113 O ALA A 8 -6.226 -0.747 -1.745 1.00 0.38 O ATOM 114 CB ALA A 8 -3.628 -1.474 -1.540 1.00 0.35 C ATOM 0 H ALA A 8 -3.239 1.018 -1.027 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.698 -0.571 -3.473 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.175 -2.362 -1.856 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.557 -1.669 -1.595 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -3.900 -1.226 -0.514 1.00 0.35 H new ATOM 120 N GLU A 9 -5.898 1.010 -3.113 1.00 0.25 N ATOM 121 CA GLU A 9 -7.292 1.391 -3.126 1.00 0.32 C ATOM 122 C GLU A 9 -7.883 1.339 -4.508 1.00 0.33 C ATOM 123 O GLU A 9 -7.174 1.284 -5.513 1.00 0.44 O ATOM 124 CB GLU A 9 -7.440 2.773 -2.489 1.00 0.41 C ATOM 125 CG GLU A 9 -7.501 3.947 -3.458 1.00 0.36 C ATOM 126 CD GLU A 9 -6.239 4.102 -4.284 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.159 3.483 -5.366 1.00 2.65 O ATOM 128 OE2 GLU A 9 -5.335 4.844 -3.851 1.00 2.80 O ATOM 0 H GLU A 9 -5.291 1.603 -3.678 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.858 0.669 -2.538 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.347 2.778 -1.884 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.603 2.930 -1.809 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.352 3.815 -4.126 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.676 4.865 -2.897 1.00 0.36 H new ATOM 135 N VAL A 10 -9.200 1.355 -4.538 1.00 0.24 N ATOM 136 CA VAL A 10 -9.907 1.283 -5.779 1.00 0.27 C ATOM 137 C VAL A 10 -10.368 2.649 -6.266 1.00 0.27 C ATOM 138 O VAL A 10 -10.641 2.831 -7.452 1.00 0.35 O ATOM 139 CB VAL A 10 -11.075 0.299 -5.674 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.693 0.040 -7.038 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.597 -0.997 -5.033 1.00 0.31 C ATOM 0 H VAL A 10 -9.794 1.418 -3.711 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.210 0.911 -6.530 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.849 0.737 -5.044 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.520 -0.662 -6.935 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.062 0.977 -7.454 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -10.940 -0.381 -7.704 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.430 -1.696 -4.959 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.808 -1.436 -5.644 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.209 -0.788 -4.036 1.00 0.31 H new ATOM 151 N ASP A 11 -10.426 3.616 -5.362 1.00 0.23 N ATOM 152 CA ASP A 11 -10.842 4.962 -5.731 1.00 0.26 C ATOM 153 C ASP A 11 -10.185 6.025 -4.855 1.00 0.24 C ATOM 154 O ASP A 11 -9.732 7.057 -5.351 1.00 0.28 O ATOM 155 CB ASP A 11 -12.362 5.094 -5.627 1.00 0.31 C ATOM 156 CG ASP A 11 -12.852 6.472 -6.031 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.857 6.769 -7.243 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.234 7.251 -5.133 1.00 2.19 O ATOM 0 H ASP A 11 -10.193 3.496 -4.376 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.523 5.125 -6.760 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.833 4.343 -6.261 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.673 4.887 -4.603 1.00 0.31 H new ATOM 163 N GLU A 12 -10.132 5.768 -3.554 1.00 0.21 N ATOM 164 CA GLU A 12 -9.572 6.743 -2.611 1.00 0.23 C ATOM 165 C GLU A 12 -9.034 6.072 -1.356 1.00 0.23 C ATOM 166 O GLU A 12 -9.314 4.912 -1.107 1.00 0.29 O ATOM 167 CB GLU A 12 -10.640 7.764 -2.228 1.00 0.26 C ATOM 168 CG GLU A 12 -11.049 8.683 -3.368 1.00 0.31 C ATOM 169 CD GLU A 12 -12.090 9.702 -2.949 1.00 1.19 C ATOM 170 OE1 GLU A 12 -13.295 9.382 -3.016 1.00 2.18 O ATOM 171 OE2 GLU A 12 -11.699 10.820 -2.552 1.00 1.09 O ATOM 0 H GLU A 12 -10.465 4.904 -3.126 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.739 7.242 -3.107 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.522 7.235 -1.866 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.270 8.370 -1.401 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.168 9.203 -3.745 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.442 8.084 -4.190 1.00 0.31 H new ATOM 178 N ILE A 13 -8.262 6.807 -0.562 1.00 0.22 N ATOM 179 CA ILE A 13 -7.703 6.262 0.675 1.00 0.22 C ATOM 180 C ILE A 13 -7.776 7.301 1.801 1.00 0.27 C ATOM 181 O ILE A 13 -8.391 8.357 1.639 1.00 0.34 O ATOM 182 CB ILE A 13 -6.233 5.804 0.479 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.294 7.006 0.356 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.137 4.956 -0.769 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.569 7.846 -0.872 1.00 0.34 C ATOM 0 H ILE A 13 -8.009 7.777 -0.750 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.299 5.392 0.949 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.931 5.223 1.350 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.391 7.629 1.245 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.263 6.653 0.325 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.106 4.632 -0.910 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.781 4.083 -0.666 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.455 5.541 -1.632 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.871 8.683 -0.904 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.444 7.235 -1.766 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.590 8.226 -0.832 1.00 0.34 H new ATOM 197 N VAL A 14 -7.149 7.001 2.934 1.00 0.25 N ATOM 198 CA VAL A 14 -7.138 7.914 4.075 1.00 0.30 C ATOM 199 C VAL A 14 -5.816 7.802 4.820 1.00 0.27 C ATOM 200 O VAL A 14 -5.074 8.776 4.943 1.00 0.30 O ATOM 201 CB VAL A 14 -8.307 7.634 5.047 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.201 8.497 6.298 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.641 7.868 4.354 1.00 0.67 C ATOM 0 H VAL A 14 -6.640 6.131 3.088 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.259 8.925 3.687 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.248 6.589 5.352 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -9.037 8.278 6.963 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.263 8.281 6.810 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.227 9.550 6.017 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.454 7.667 5.052 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.700 8.903 4.018 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.727 7.202 3.495 1.00 0.67 H new ATOM 213 N GLU A 15 -5.530 6.607 5.317 1.00 0.28 N ATOM 214 CA GLU A 15 -4.282 6.369 6.034 1.00 0.27 C ATOM 215 C GLU A 15 -3.232 5.822 5.072 1.00 0.26 C ATOM 216 O GLU A 15 -3.532 4.972 4.247 1.00 0.48 O ATOM 217 CB GLU A 15 -4.490 5.403 7.207 1.00 0.32 C ATOM 218 CG GLU A 15 -4.887 3.997 6.792 1.00 1.30 C ATOM 219 CD GLU A 15 -6.373 3.856 6.531 1.00 1.98 C ATOM 220 OE1 GLU A 15 -7.166 4.169 7.443 1.00 2.07 O ATOM 221 OE2 GLU A 15 -6.743 3.433 5.416 1.00 2.96 O ATOM 0 H GLU A 15 -6.139 5.792 5.239 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.934 7.317 6.444 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -3.570 5.352 7.789 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -5.260 5.807 7.864 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -4.337 3.721 5.892 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -4.592 3.296 7.573 1.00 1.30 H new ATOM 228 N LYS A 16 -2.007 6.322 5.167 1.00 0.20 N ATOM 229 CA LYS A 16 -0.939 5.880 4.270 1.00 0.23 C ATOM 230 C LYS A 16 0.439 5.981 4.933 1.00 0.25 C ATOM 231 O LYS A 16 1.065 7.041 4.910 1.00 0.35 O ATOM 232 CB LYS A 16 -0.949 6.742 3.013 1.00 0.32 C ATOM 233 CG LYS A 16 -1.092 8.228 3.298 1.00 0.41 C ATOM 234 CD LYS A 16 -0.875 9.060 2.045 1.00 0.50 C ATOM 235 CE LYS A 16 -0.947 10.547 2.346 1.00 1.43 C ATOM 236 NZ LYS A 16 -0.634 11.371 1.146 1.00 2.13 N ATOM 0 H LYS A 16 -1.726 7.027 5.848 1.00 0.20 H new ATOM 0 HA LYS A 16 -1.121 4.834 4.022 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -0.025 6.574 2.459 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.769 6.423 2.370 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -2.085 8.428 3.701 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.372 8.524 4.061 1.00 0.41 H new ATOM 0 HD2 LYS A 16 0.097 8.822 1.612 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.628 8.801 1.300 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -1.944 10.796 2.708 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -0.248 10.790 3.146 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -0.694 12.380 1.392 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 0.327 11.152 0.815 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -1.317 11.158 0.391 1.00 2.13 H new ATOM 250 N ARG A 17 0.912 4.886 5.522 1.00 0.22 N ATOM 251 CA ARG A 17 2.214 4.887 6.194 1.00 0.31 C ATOM 252 C ARG A 17 2.796 3.481 6.261 1.00 0.30 C ATOM 253 O ARG A 17 2.511 2.740 7.202 1.00 0.33 O ATOM 254 CB ARG A 17 2.084 5.470 7.600 1.00 0.41 C ATOM 255 CG ARG A 17 1.811 6.963 7.613 1.00 1.20 C ATOM 256 CD ARG A 17 1.698 7.496 9.030 1.00 1.68 C ATOM 257 NE ARG A 17 2.918 7.271 9.799 1.00 2.30 N ATOM 258 CZ ARG A 17 3.023 7.518 11.102 1.00 3.07 C ATOM 259 NH1 ARG A 17 1.987 8.002 11.772 1.00 3.46 N ATOM 260 NH2 ARG A 17 4.165 7.281 11.733 1.00 3.83 N ATOM 0 H ARG A 17 0.421 3.993 5.549 1.00 0.22 H new ATOM 0 HA ARG A 17 2.894 5.510 5.613 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.278 4.957 8.125 1.00 0.41 H new ATOM 0 HB3 ARG A 17 3.002 5.272 8.153 1.00 0.41 H new ATOM 0 HG2 ARG A 17 2.612 7.485 7.090 1.00 1.20 H new ATOM 0 HG3 ARG A 17 0.888 7.170 7.071 1.00 1.20 H new ATOM 0 HD2 ARG A 17 1.481 8.564 8.999 1.00 1.68 H new ATOM 0 HD3 ARG A 17 0.859 7.014 9.532 1.00 1.68 H new ATOM 0 HE ARG A 17 3.735 6.904 9.311 1.00 2.30 H new ATOM 0 HH11 ARG A 17 1.108 8.186 11.289 1.00 3.46 H new ATOM 0 HH12 ARG A 17 2.069 8.191 12.771 1.00 3.46 H new ATOM 0 HH21 ARG A 17 4.964 6.909 11.219 1.00 3.83 H new ATOM 0 HH22 ARG A 17 4.245 7.471 12.732 1.00 3.83 H new ATOM 274 N GLY A 18 3.608 3.101 5.281 1.00 0.29 N ATOM 275 CA GLY A 18 4.154 1.760 5.302 1.00 0.28 C ATOM 276 C GLY A 18 5.482 1.606 4.601 1.00 0.32 C ATOM 277 O GLY A 18 6.416 2.379 4.810 1.00 0.41 O ATOM 0 H GLY A 18 3.892 3.681 4.492 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.268 1.446 6.339 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.435 1.083 4.841 1.00 0.28 H new ATOM 281 N LYS A 19 5.542 0.571 3.770 1.00 0.30 N ATOM 282 CA LYS A 19 6.720 0.231 3.007 1.00 0.36 C ATOM 283 C LYS A 19 6.408 0.358 1.514 1.00 0.45 C ATOM 284 O LYS A 19 6.001 1.415 1.062 1.00 0.76 O ATOM 285 CB LYS A 19 7.113 -1.183 3.393 1.00 0.29 C ATOM 286 CG LYS A 19 7.620 -1.287 4.813 1.00 0.37 C ATOM 287 CD LYS A 19 7.995 -2.710 5.139 1.00 0.33 C ATOM 288 CE LYS A 19 8.613 -2.817 6.524 1.00 0.51 C ATOM 289 NZ LYS A 19 8.995 -4.215 6.860 1.00 1.13 N ATOM 0 H LYS A 19 4.757 -0.060 3.611 1.00 0.30 H new ATOM 0 HA LYS A 19 7.552 0.902 3.218 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.252 -1.840 3.271 1.00 0.29 H new ATOM 0 HB3 LYS A 19 7.884 -1.539 2.710 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.486 -0.638 4.944 1.00 0.37 H new ATOM 0 HG3 LYS A 19 6.853 -0.940 5.505 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.109 -3.343 5.084 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.699 -3.082 4.395 1.00 0.33 H new ATOM 0 HE2 LYS A 19 9.494 -2.178 6.578 1.00 0.51 H new ATOM 0 HE3 LYS A 19 7.905 -2.447 7.266 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.473 -4.232 7.783 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 8.141 -4.808 6.901 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.638 -4.584 6.131 1.00 1.13 H new ATOM 303 N GLY A 20 6.596 -0.699 0.740 1.00 0.47 N ATOM 304 CA GLY A 20 6.261 -0.641 -0.654 1.00 0.51 C ATOM 305 C GLY A 20 4.868 -1.161 -0.822 1.00 0.42 C ATOM 306 O GLY A 20 4.051 -0.619 -1.565 1.00 0.48 O ATOM 0 H GLY A 20 6.974 -1.591 1.058 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.331 0.384 -1.019 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.962 -1.237 -1.239 1.00 0.51 H new ATOM 310 N LYS A 21 4.624 -2.230 -0.088 1.00 0.33 N ATOM 311 CA LYS A 21 3.337 -2.894 -0.061 1.00 0.33 C ATOM 312 C LYS A 21 2.894 -3.168 1.389 1.00 0.27 C ATOM 313 O LYS A 21 1.790 -3.660 1.616 1.00 0.32 O ATOM 314 CB LYS A 21 3.426 -4.217 -0.827 1.00 0.46 C ATOM 315 CG LYS A 21 4.352 -4.177 -2.036 1.00 0.88 C ATOM 316 CD LYS A 21 3.776 -3.337 -3.162 1.00 1.58 C ATOM 317 CE LYS A 21 4.742 -3.245 -4.332 1.00 2.52 C ATOM 318 NZ LYS A 21 4.502 -2.026 -5.150 1.00 3.41 N ATOM 0 H LYS A 21 5.323 -2.666 0.513 1.00 0.33 H new ATOM 0 HA LYS A 21 2.601 -2.243 -0.532 1.00 0.33 H new ATOM 0 HB2 LYS A 21 3.769 -4.996 -0.146 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.427 -4.500 -1.158 1.00 0.46 H new ATOM 0 HG2 LYS A 21 5.319 -3.772 -1.739 1.00 0.88 H new ATOM 0 HG3 LYS A 21 4.527 -5.192 -2.393 1.00 0.88 H new ATOM 0 HD2 LYS A 21 2.835 -3.772 -3.498 1.00 1.58 H new ATOM 0 HD3 LYS A 21 3.551 -2.336 -2.794 1.00 1.58 H new ATOM 0 HE2 LYS A 21 5.766 -3.237 -3.958 1.00 2.52 H new ATOM 0 HE3 LYS A 21 4.639 -4.130 -4.959 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.317 -2.300 -6.136 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 3.680 -1.512 -4.774 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 5.341 -1.413 -5.113 1.00 3.41 H new ATOM 332 N ASP A 22 3.738 -2.804 2.372 1.00 0.21 N ATOM 333 CA ASP A 22 3.443 -3.050 3.777 1.00 0.23 C ATOM 334 C ASP A 22 2.643 -1.922 4.393 1.00 0.21 C ATOM 335 O ASP A 22 2.469 -1.859 5.608 1.00 0.26 O ATOM 336 CB ASP A 22 4.734 -3.215 4.582 1.00 0.26 C ATOM 337 CG ASP A 22 4.500 -3.902 5.909 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.328 -4.020 6.310 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.489 -4.309 6.553 1.00 1.22 O ATOM 0 H ASP A 22 4.630 -2.338 2.208 1.00 0.21 H new ATOM 0 HA ASP A 22 2.854 -3.967 3.813 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.452 -3.792 3.999 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.179 -2.235 4.756 1.00 0.26 H new ATOM 344 N VAL A 23 2.172 -1.035 3.556 1.00 0.17 N ATOM 345 CA VAL A 23 1.401 0.092 4.011 1.00 0.18 C ATOM 346 C VAL A 23 -0.085 -0.203 4.065 1.00 0.16 C ATOM 347 O VAL A 23 -0.606 -1.015 3.300 1.00 0.18 O ATOM 348 CB VAL A 23 1.637 1.295 3.096 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.933 1.112 1.757 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.178 2.564 3.771 1.00 0.23 C ATOM 0 H VAL A 23 2.311 -1.073 2.546 1.00 0.17 H new ATOM 0 HA VAL A 23 1.736 0.313 5.025 1.00 0.18 H new ATOM 0 HB VAL A 23 2.707 1.371 2.902 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.118 1.982 1.127 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.316 0.219 1.264 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -0.139 1.004 1.921 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.352 3.412 3.109 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.114 2.492 3.996 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.736 2.706 4.696 1.00 0.23 H new ATOM 360 N GLU A 24 -0.763 0.511 4.938 1.00 0.18 N ATOM 361 CA GLU A 24 -2.193 0.362 5.086 1.00 0.22 C ATOM 362 C GLU A 24 -2.895 1.555 4.453 1.00 0.24 C ATOM 363 O GLU A 24 -2.744 2.686 4.910 1.00 0.48 O ATOM 364 CB GLU A 24 -2.588 0.252 6.557 1.00 0.34 C ATOM 365 CG GLU A 24 -1.964 1.320 7.440 1.00 0.45 C ATOM 366 CD GLU A 24 -2.384 1.194 8.892 1.00 0.86 C ATOM 367 OE1 GLU A 24 -3.438 1.757 9.257 1.00 1.22 O ATOM 368 OE2 GLU A 24 -1.660 0.530 9.664 1.00 1.26 O ATOM 0 H GLU A 24 -0.343 1.203 5.558 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.497 -0.557 4.584 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.673 0.315 6.638 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.297 -0.730 6.929 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.878 1.253 7.373 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.247 2.305 7.068 1.00 0.45 H new ATOM 375 N TYR A 25 -3.643 1.300 3.392 1.00 0.18 N ATOM 376 CA TYR A 25 -4.364 2.348 2.695 1.00 0.22 C ATOM 377 C TYR A 25 -5.854 2.057 2.715 1.00 0.30 C ATOM 378 O TYR A 25 -6.265 0.904 2.714 1.00 0.65 O ATOM 379 CB TYR A 25 -3.885 2.457 1.249 1.00 0.23 C ATOM 380 CG TYR A 25 -2.731 3.419 1.043 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.484 3.166 1.607 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.887 4.585 0.311 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.432 4.042 1.445 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.836 5.468 0.147 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.616 5.171 0.614 1.00 0.25 C ATOM 386 OH TYR A 25 0.432 6.069 0.557 1.00 0.30 O ATOM 0 H TYR A 25 -3.766 0.369 2.994 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.173 3.293 3.203 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.584 1.468 0.903 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.721 2.772 0.625 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.337 2.265 2.184 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.844 4.807 -0.138 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.511 3.870 1.942 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.000 6.406 -0.362 1.00 0.25 H new ATOM 0 HH TYR A 25 1.282 5.584 0.608 1.00 0.30 H new ATOM 396 N LEU A 26 -6.660 3.102 2.718 1.00 0.19 N ATOM 397 CA LEU A 26 -8.099 2.950 2.724 1.00 0.19 C ATOM 398 C LEU A 26 -8.590 2.864 1.300 1.00 0.17 C ATOM 399 O LEU A 26 -7.918 3.323 0.382 1.00 0.17 O ATOM 400 CB LEU A 26 -8.764 4.131 3.439 1.00 0.20 C ATOM 401 CG LEU A 26 -10.260 4.287 3.161 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.989 4.825 4.378 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.498 5.171 1.946 1.00 0.96 C ATOM 0 H LEU A 26 -6.338 4.070 2.716 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.361 2.038 3.260 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.618 4.017 4.513 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.256 5.049 3.144 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.664 3.299 2.941 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -12.050 4.926 4.151 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.860 4.137 5.213 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.581 5.800 4.645 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.569 5.266 1.770 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.071 6.158 2.125 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.025 4.723 1.072 1.00 0.96 H new ATOM 415 N VAL A 27 -9.750 2.266 1.102 1.00 0.18 N ATOM 416 CA VAL A 27 -10.268 2.164 -0.240 1.00 0.18 C ATOM 417 C VAL A 27 -11.765 2.362 -0.334 1.00 0.18 C ATOM 418 O VAL A 27 -12.557 1.542 0.129 1.00 0.22 O ATOM 419 CB VAL A 27 -9.818 0.857 -0.958 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.843 0.047 -0.113 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.971 -0.031 -1.432 1.00 0.36 C ATOM 0 H VAL A 27 -10.333 1.856 1.832 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.820 3.001 -0.775 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.306 1.204 -1.856 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.556 -0.855 -0.653 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.955 0.645 0.092 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -9.319 -0.229 0.828 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.569 -0.919 -1.921 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.576 -0.330 -0.576 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.590 0.523 -2.138 1.00 0.36 H new ATOM 431 N ARG A 28 -12.137 3.482 -0.925 1.00 0.16 N ATOM 432 CA ARG A 28 -13.523 3.752 -1.193 1.00 0.18 C ATOM 433 C ARG A 28 -13.825 3.014 -2.459 1.00 0.16 C ATOM 434 O ARG A 28 -14.032 3.614 -3.514 1.00 0.20 O ATOM 435 CB ARG A 28 -13.784 5.236 -1.379 1.00 0.21 C ATOM 436 CG ARG A 28 -13.197 6.108 -0.280 1.00 1.14 C ATOM 437 CD ARG A 28 -13.627 7.558 -0.432 1.00 1.22 C ATOM 438 NE ARG A 28 -15.079 7.703 -0.404 1.00 1.99 N ATOM 439 CZ ARG A 28 -15.707 8.864 -0.568 1.00 2.29 C ATOM 440 NH1 ARG A 28 -15.009 9.976 -0.760 1.00 2.04 N ATOM 441 NH2 ARG A 28 -17.032 8.913 -0.540 1.00 3.27 N ATOM 0 H ARG A 28 -11.494 4.214 -1.226 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.152 3.437 -0.360 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.371 5.550 -2.338 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.860 5.403 -1.425 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.515 5.733 0.693 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.109 6.045 -0.306 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.188 8.152 0.369 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -13.241 7.954 -1.371 1.00 1.22 H new ATOM 0 HE ARG A 28 -15.644 6.868 -0.250 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -13.990 9.941 -0.782 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -15.492 10.866 -0.886 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -17.571 8.060 -0.393 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -17.512 9.804 -0.666 1.00 3.27 H new ATOM 455 N TRP A 29 -13.827 1.692 -2.321 1.00 0.19 N ATOM 456 CA TRP A 29 -14.042 0.760 -3.415 1.00 0.25 C ATOM 457 C TRP A 29 -14.836 1.374 -4.544 1.00 0.25 C ATOM 458 O TRP A 29 -16.062 1.375 -4.530 1.00 0.30 O ATOM 459 CB TRP A 29 -14.771 -0.456 -2.877 1.00 0.34 C ATOM 460 CG TRP A 29 -14.522 -1.700 -3.671 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.687 -1.830 -4.741 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.116 -2.987 -3.465 1.00 0.67 C ATOM 463 NE1 TRP A 29 -13.722 -3.119 -5.214 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.593 -3.849 -4.447 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.040 -3.495 -2.547 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -14.962 -5.189 -4.536 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.404 -4.825 -2.636 1.00 1.02 C ATOM 468 CH2 TRP A 29 -15.866 -5.659 -3.624 1.00 1.31 C ATOM 0 H TRP A 29 -13.675 1.231 -1.424 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.070 0.482 -3.823 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.465 -0.626 -1.845 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.842 -0.251 -2.863 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.085 -1.035 -5.156 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.187 -3.475 -6.006 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.462 -2.860 -1.782 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.549 -5.834 -5.298 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.116 -5.228 -1.931 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.171 -6.694 -3.666 1.00 1.31 H new ATOM 479 N LYS A 30 -14.090 1.961 -5.485 1.00 0.25 N ATOM 480 CA LYS A 30 -14.676 2.598 -6.686 1.00 0.30 C ATOM 481 C LYS A 30 -16.007 1.953 -7.093 1.00 0.36 C ATOM 482 O LYS A 30 -16.921 2.634 -7.554 1.00 0.42 O ATOM 483 CB LYS A 30 -13.709 2.511 -7.866 1.00 0.35 C ATOM 484 CG LYS A 30 -14.234 3.166 -9.133 1.00 0.69 C ATOM 485 CD LYS A 30 -14.579 4.629 -8.906 1.00 1.11 C ATOM 486 CE LYS A 30 -15.035 5.299 -10.193 1.00 1.70 C ATOM 487 NZ LYS A 30 -16.202 4.601 -10.801 1.00 2.46 N ATOM 0 H LYS A 30 -13.072 2.012 -5.444 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.861 3.640 -6.426 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.766 2.982 -7.588 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.493 1.463 -8.072 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -13.485 3.086 -9.921 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -15.119 2.632 -9.479 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -15.366 4.706 -8.155 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.708 5.152 -8.510 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -15.299 6.336 -9.988 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.210 5.315 -10.906 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -16.608 5.194 -11.553 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -15.892 3.694 -11.204 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -16.922 4.428 -10.071 1.00 2.46 H new ATOM 501 N ASP A 31 -16.094 0.637 -6.924 1.00 0.39 N ATOM 502 CA ASP A 31 -17.311 -0.102 -7.242 1.00 0.48 C ATOM 503 C ASP A 31 -17.869 -0.751 -5.979 1.00 0.45 C ATOM 504 O ASP A 31 -18.053 -1.968 -5.919 1.00 0.52 O ATOM 505 CB ASP A 31 -17.029 -1.166 -8.303 1.00 0.59 C ATOM 506 CG ASP A 31 -16.505 -0.569 -9.594 1.00 1.31 C ATOM 507 OD1 ASP A 31 -17.330 -0.233 -10.470 1.00 2.02 O ATOM 508 OD2 ASP A 31 -15.270 -0.438 -9.731 1.00 1.92 O ATOM 0 H ASP A 31 -15.333 0.059 -6.567 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.050 0.594 -7.640 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.302 -1.879 -7.914 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -17.944 -1.722 -8.508 1.00 0.59 H new ATOM 513 N GLY A 32 -18.136 0.075 -4.972 1.00 0.39 N ATOM 514 CA GLY A 32 -18.651 -0.420 -3.708 1.00 0.40 C ATOM 515 C GLY A 32 -19.561 0.577 -3.018 1.00 0.42 C ATOM 516 O GLY A 32 -20.351 1.262 -3.667 1.00 0.59 O ATOM 0 H GLY A 32 -18.004 1.086 -5.010 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.198 -1.347 -3.881 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.817 -0.661 -3.049 1.00 0.40 H new ATOM 520 N GLY A 33 -19.445 0.658 -1.695 1.00 0.43 N ATOM 521 CA GLY A 33 -20.268 1.578 -0.932 1.00 0.48 C ATOM 522 C GLY A 33 -19.575 2.071 0.325 1.00 0.46 C ATOM 523 O GLY A 33 -19.547 3.271 0.596 1.00 0.86 O ATOM 0 H GLY A 33 -18.795 0.102 -1.139 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.529 2.431 -1.558 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.201 1.085 -0.659 1.00 0.48 H new ATOM 527 N ASP A 34 -19.015 1.142 1.093 1.00 0.45 N ATOM 528 CA ASP A 34 -18.322 1.489 2.328 1.00 0.40 C ATOM 529 C ASP A 34 -16.830 1.689 2.080 1.00 0.38 C ATOM 530 O ASP A 34 -16.303 1.282 1.044 1.00 0.62 O ATOM 531 CB ASP A 34 -18.532 0.396 3.378 1.00 0.55 C ATOM 532 CG ASP A 34 -20.000 0.125 3.643 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.619 0.901 4.402 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.529 -0.862 3.093 1.00 2.13 O ATOM 0 H ASP A 34 -19.028 0.144 0.882 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.739 2.426 2.697 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.050 -0.523 3.044 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.046 0.691 4.308 1.00 0.55 H new ATOM 539 N CYS A 35 -16.154 2.319 3.036 1.00 0.40 N ATOM 540 CA CYS A 35 -14.723 2.572 2.920 1.00 0.44 C ATOM 541 C CYS A 35 -13.957 1.897 4.055 1.00 0.39 C ATOM 542 O CYS A 35 -14.050 2.309 5.211 1.00 0.61 O ATOM 543 CB CYS A 35 -14.447 4.076 2.925 1.00 0.72 C ATOM 544 SG CYS A 35 -15.022 4.932 4.411 1.00 1.60 S ATOM 0 H CYS A 35 -16.575 2.663 3.899 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.381 2.151 1.975 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.374 4.237 2.819 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.924 4.524 2.054 1.00 0.72 H new ATOM 0 HG CYS A 35 -14.877 4.155 5.443 1.00 1.60 H new ATOM 550 N GLU A 36 -13.203 0.856 3.717 1.00 0.32 N ATOM 551 CA GLU A 36 -12.421 0.123 4.705 1.00 0.43 C ATOM 552 C GLU A 36 -10.924 0.322 4.472 1.00 0.34 C ATOM 553 O GLU A 36 -10.519 1.006 3.533 1.00 0.36 O ATOM 554 CB GLU A 36 -12.776 -1.363 4.658 1.00 0.63 C ATOM 555 CG GLU A 36 -14.081 -1.699 5.360 1.00 1.20 C ATOM 556 CD GLU A 36 -14.083 -1.280 6.817 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.447 -0.119 7.100 1.00 2.27 O ATOM 558 OE2 GLU A 36 -13.720 -2.112 7.675 1.00 2.22 O ATOM 0 H GLU A 36 -13.117 0.501 2.765 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.663 0.512 5.694 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.841 -1.680 3.617 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.969 -1.935 5.116 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.905 -1.207 4.843 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.259 -2.772 5.294 1.00 1.20 H new ATOM 565 N TRP A 37 -10.107 -0.285 5.331 1.00 0.40 N ATOM 566 CA TRP A 37 -8.657 -0.160 5.230 1.00 0.33 C ATOM 567 C TRP A 37 -8.022 -1.395 4.605 1.00 0.35 C ATOM 568 O TRP A 37 -8.524 -2.510 4.754 1.00 0.46 O ATOM 569 CB TRP A 37 -8.061 0.068 6.618 1.00 0.38 C ATOM 570 CG TRP A 37 -8.614 1.278 7.306 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.122 2.396 6.711 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.714 1.492 8.719 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.534 3.292 7.667 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.294 2.762 8.908 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.371 0.735 9.843 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.538 3.287 10.173 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -8.613 1.259 11.099 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.192 2.525 11.255 1.00 0.70 C ATOM 0 H TRP A 37 -10.426 -0.868 6.105 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.444 0.691 4.584 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.248 -0.810 7.236 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -6.979 0.171 6.530 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.190 2.553 5.645 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.951 4.204 7.483 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -7.925 -0.242 9.732 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -9.985 4.262 10.296 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.351 0.683 11.974 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.369 2.907 12.250 1.00 0.70 H new ATOM 589 N VAL A 38 -6.911 -1.187 3.904 1.00 0.28 N ATOM 590 CA VAL A 38 -6.188 -2.284 3.276 1.00 0.37 C ATOM 591 C VAL A 38 -5.160 -2.850 4.247 1.00 0.36 C ATOM 592 O VAL A 38 -4.791 -2.192 5.219 1.00 0.31 O ATOM 593 CB VAL A 38 -5.478 -1.846 1.981 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.808 -3.041 1.320 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.462 -1.188 1.030 1.00 0.46 C ATOM 0 H VAL A 38 -6.493 -0.268 3.758 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.921 -3.047 3.015 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.710 -1.115 2.234 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -4.310 -2.719 0.406 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -4.074 -3.470 2.002 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.560 -3.792 1.078 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.942 -0.885 0.121 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.252 -1.895 0.778 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.899 -0.311 1.508 1.00 0.46 H new ATOM 605 N LYS A 39 -4.700 -4.065 3.985 1.00 0.46 N ATOM 606 CA LYS A 39 -3.738 -4.712 4.865 1.00 0.48 C ATOM 607 C LYS A 39 -2.348 -4.103 4.758 1.00 0.38 C ATOM 608 O LYS A 39 -1.605 -4.373 3.816 1.00 0.45 O ATOM 609 CB LYS A 39 -3.682 -6.213 4.573 1.00 0.63 C ATOM 610 CG LYS A 39 -3.165 -7.046 5.734 1.00 0.67 C ATOM 611 CD LYS A 39 -4.136 -7.030 6.903 1.00 1.09 C ATOM 612 CE LYS A 39 -3.691 -7.968 8.013 1.00 1.61 C ATOM 613 NZ LYS A 39 -4.676 -8.014 9.129 1.00 2.32 N ATOM 0 H LYS A 39 -4.976 -4.620 3.175 1.00 0.46 H new ATOM 0 HA LYS A 39 -4.080 -4.551 5.887 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.681 -6.559 4.306 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.044 -6.381 3.705 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -3.006 -8.073 5.405 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.198 -6.662 6.057 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -4.219 -6.016 7.294 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -5.128 -7.320 6.557 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -3.554 -8.971 7.608 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -2.723 -7.644 8.396 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -4.336 -8.665 9.866 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.788 -7.062 9.533 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -5.593 -8.348 8.769 1.00 2.32 H new ATOM 627 N GLY A 40 -2.001 -3.291 5.754 1.00 0.32 N ATOM 628 CA GLY A 40 -0.699 -2.657 5.779 1.00 0.27 C ATOM 629 C GLY A 40 0.338 -3.472 6.522 1.00 0.28 C ATOM 630 O GLY A 40 1.128 -2.933 7.297 1.00 0.35 O ATOM 0 H GLY A 40 -2.603 -3.062 6.545 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.360 -2.493 4.756 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.787 -1.676 6.247 1.00 0.27 H new ATOM 634 N VAL A 41 0.324 -4.777 6.294 1.00 0.29 N ATOM 635 CA VAL A 41 1.292 -5.671 6.915 1.00 0.39 C ATOM 636 C VAL A 41 2.130 -6.363 5.847 1.00 0.38 C ATOM 637 O VAL A 41 2.876 -7.295 6.144 1.00 0.45 O ATOM 638 CB VAL A 41 0.623 -6.759 7.768 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.603 -7.300 8.797 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.636 -6.231 8.439 1.00 0.51 C ATOM 0 H VAL A 41 -0.348 -5.242 5.683 1.00 0.29 H new ATOM 0 HA VAL A 41 1.914 -5.051 7.561 1.00 0.39 H new ATOM 0 HB VAL A 41 0.328 -7.577 7.111 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.115 -8.070 9.394 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.466 -7.728 8.287 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.931 -6.490 9.448 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.089 -7.022 9.036 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.379 -5.391 9.084 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.343 -5.901 7.678 1.00 0.51 H new ATOM 650 N HIS A 42 2.008 -5.905 4.600 1.00 0.35 N ATOM 651 CA HIS A 42 2.749 -6.510 3.508 1.00 0.40 C ATOM 652 C HIS A 42 4.182 -6.056 3.511 1.00 0.36 C ATOM 653 O HIS A 42 4.592 -5.215 2.715 1.00 0.31 O ATOM 654 CB HIS A 42 2.070 -6.243 2.167 1.00 0.43 C ATOM 655 CG HIS A 42 1.801 -7.496 1.393 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.682 -8.278 1.592 1.00 1.35 N ATOM 657 CD2 HIS A 42 2.521 -8.114 0.426 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.728 -9.322 0.785 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.833 -9.247 0.067 1.00 1.17 N ATOM 0 H HIS A 42 1.408 -5.125 4.329 1.00 0.35 H new ATOM 0 HA HIS A 42 2.751 -7.590 3.658 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.130 -5.719 2.339 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.699 -5.582 1.572 1.00 0.43 H new ATOM 0 HD2 HIS A 42 3.461 -7.778 0.014 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -0.013 -10.105 0.723 1.00 1.32 H new ATOM 0 HE2 HIS A 42 2.128 -9.921 -0.640 1.00 1.17 H new ATOM 668 N VAL A 43 4.928 -6.676 4.416 1.00 0.43 N ATOM 669 CA VAL A 43 6.345 -6.396 4.614 1.00 0.44 C ATOM 670 C VAL A 43 7.173 -6.601 3.358 1.00 0.44 C ATOM 671 O VAL A 43 7.945 -7.554 3.252 1.00 0.54 O ATOM 672 CB VAL A 43 6.922 -7.273 5.751 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.422 -7.052 5.915 1.00 1.49 C ATOM 674 CG2 VAL A 43 6.194 -7.002 7.057 1.00 1.34 C ATOM 0 H VAL A 43 4.563 -7.395 5.040 1.00 0.43 H new ATOM 0 HA VAL A 43 6.408 -5.342 4.883 1.00 0.44 H new ATOM 0 HB VAL A 43 6.768 -8.317 5.479 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.797 -7.682 6.721 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.931 -7.310 4.986 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.612 -6.006 6.155 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.614 -7.628 7.844 1.00 1.34 H new ATOM 0 HG22 VAL A 43 6.310 -5.952 7.327 1.00 1.34 H new ATOM 0 HG23 VAL A 43 5.135 -7.231 6.938 1.00 1.34 H new ATOM 684 N ALA A 44 7.005 -5.694 2.410 1.00 0.36 N ATOM 685 CA ALA A 44 7.775 -5.720 1.187 1.00 0.42 C ATOM 686 C ALA A 44 9.007 -4.850 1.366 1.00 0.41 C ATOM 687 O ALA A 44 9.309 -3.990 0.540 1.00 0.45 O ATOM 688 CB ALA A 44 6.936 -5.251 0.006 1.00 0.48 C ATOM 0 H ALA A 44 6.336 -4.927 2.469 1.00 0.36 H new ATOM 0 HA ALA A 44 8.085 -6.743 0.973 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.538 -5.280 -0.902 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.073 -5.906 -0.110 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.596 -4.231 0.184 1.00 0.48 H new ATOM 694 N GLU A 45 9.713 -5.088 2.470 1.00 0.43 N ATOM 695 CA GLU A 45 10.918 -4.327 2.812 1.00 0.49 C ATOM 696 C GLU A 45 11.787 -4.105 1.582 1.00 0.53 C ATOM 697 O GLU A 45 12.488 -3.099 1.470 1.00 0.62 O ATOM 698 CB GLU A 45 11.721 -5.051 3.904 1.00 0.58 C ATOM 699 CG GLU A 45 12.568 -6.217 3.402 1.00 1.27 C ATOM 700 CD GLU A 45 13.345 -6.892 4.514 1.00 1.96 C ATOM 701 OE1 GLU A 45 12.964 -6.725 5.692 1.00 2.42 O ATOM 702 OE2 GLU A 45 14.334 -7.591 4.207 1.00 2.44 O ATOM 0 H GLU A 45 9.470 -5.808 3.150 1.00 0.43 H new ATOM 0 HA GLU A 45 10.606 -3.355 3.193 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.374 -4.330 4.395 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.029 -5.421 4.661 1.00 0.58 H new ATOM 0 HG2 GLU A 45 11.922 -6.950 2.919 1.00 1.27 H new ATOM 0 HG3 GLU A 45 13.264 -5.857 2.644 1.00 1.27 H new ATOM 709 N ASP A 46 11.725 -5.055 0.666 1.00 0.54 N ATOM 710 CA ASP A 46 12.493 -4.969 -0.571 1.00 0.62 C ATOM 711 C ASP A 46 11.967 -3.836 -1.429 1.00 0.65 C ATOM 712 O ASP A 46 12.733 -3.019 -1.928 1.00 0.75 O ATOM 713 CB ASP A 46 12.422 -6.288 -1.338 1.00 0.68 C ATOM 714 CG ASP A 46 11.016 -6.612 -1.803 1.00 1.64 C ATOM 715 OD1 ASP A 46 10.632 -6.153 -2.900 1.00 2.48 O ATOM 716 OD2 ASP A 46 10.299 -7.328 -1.072 1.00 1.96 O ATOM 0 H ASP A 46 11.153 -5.895 0.752 1.00 0.54 H new ATOM 0 HA ASP A 46 13.535 -4.771 -0.322 1.00 0.62 H new ATOM 0 HB2 ASP A 46 13.085 -6.239 -2.202 1.00 0.68 H new ATOM 0 HB3 ASP A 46 12.786 -7.095 -0.702 1.00 0.68 H new ATOM 721 N VAL A 47 10.654 -3.775 -1.580 1.00 0.62 N ATOM 722 CA VAL A 47 10.044 -2.728 -2.376 1.00 0.72 C ATOM 723 C VAL A 47 10.385 -1.366 -1.789 1.00 0.75 C ATOM 724 O VAL A 47 10.661 -0.442 -2.515 1.00 0.88 O ATOM 725 CB VAL A 47 8.519 -2.893 -2.452 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.916 -1.822 -3.345 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.163 -4.282 -2.956 1.00 0.76 C ATOM 0 H VAL A 47 9.996 -4.434 -1.164 1.00 0.62 H new ATOM 0 HA VAL A 47 10.442 -2.803 -3.388 1.00 0.72 H new ATOM 0 HB VAL A 47 8.103 -2.776 -1.451 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.835 -1.952 -3.389 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.147 -0.837 -2.939 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.333 -1.908 -4.348 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.079 -4.385 -3.005 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.586 -4.428 -3.950 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.568 -5.031 -2.275 1.00 0.76 H new ATOM 737 N ALA A 48 10.365 -1.298 -0.463 1.00 0.68 N ATOM 738 CA ALA A 48 10.674 -0.100 0.328 1.00 0.77 C ATOM 739 C ALA A 48 12.149 0.254 0.227 1.00 0.86 C ATOM 740 O ALA A 48 12.505 1.359 -0.183 1.00 0.99 O ATOM 741 CB ALA A 48 10.304 -0.335 1.784 1.00 0.70 C ATOM 0 H ALA A 48 10.125 -2.102 0.117 1.00 0.68 H new ATOM 0 HA ALA A 48 10.092 0.731 -0.069 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.535 0.557 2.367 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.238 -0.551 1.858 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.873 -1.180 2.172 1.00 0.70 H new ATOM 747 N LYS A 49 13.011 -0.688 0.606 1.00 0.81 N ATOM 748 CA LYS A 49 14.449 -0.465 0.533 1.00 0.92 C ATOM 749 C LYS A 49 14.845 -0.198 -0.912 1.00 0.98 C ATOM 750 O LYS A 49 15.825 0.491 -1.194 1.00 1.11 O ATOM 751 CB LYS A 49 15.212 -1.676 1.076 1.00 0.90 C ATOM 752 CG LYS A 49 15.022 -1.898 2.567 1.00 1.34 C ATOM 753 CD LYS A 49 15.331 -0.639 3.362 1.00 2.07 C ATOM 754 CE LYS A 49 14.078 0.188 3.612 1.00 2.67 C ATOM 755 NZ LYS A 49 14.402 1.532 4.164 1.00 3.35 N ATOM 0 H LYS A 49 12.740 -1.604 0.963 1.00 0.81 H new ATOM 0 HA LYS A 49 14.706 0.399 1.145 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.888 -2.568 0.540 1.00 0.90 H new ATOM 0 HB3 LYS A 49 16.274 -1.548 0.869 1.00 0.90 H new ATOM 0 HG2 LYS A 49 13.996 -2.210 2.762 1.00 1.34 H new ATOM 0 HG3 LYS A 49 15.670 -2.708 2.901 1.00 1.34 H new ATOM 0 HD2 LYS A 49 15.784 -0.912 4.315 1.00 2.07 H new ATOM 0 HD3 LYS A 49 16.063 -0.038 2.822 1.00 2.07 H new ATOM 0 HE2 LYS A 49 13.526 0.302 2.679 1.00 2.67 H new ATOM 0 HE3 LYS A 49 13.425 -0.342 4.306 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 13.522 2.064 4.320 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 14.907 1.424 5.067 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 15.004 2.048 3.491 1.00 3.35 H new ATOM 769 N ASP A 50 14.074 -0.768 -1.826 1.00 0.91 N ATOM 770 CA ASP A 50 14.306 -0.589 -3.246 1.00 1.00 C ATOM 771 C ASP A 50 13.483 0.591 -3.771 1.00 1.12 C ATOM 772 O ASP A 50 13.719 1.081 -4.876 1.00 1.28 O ATOM 773 CB ASP A 50 13.950 -1.872 -3.998 1.00 0.94 C ATOM 774 CG ASP A 50 14.606 -1.945 -5.364 1.00 1.38 C ATOM 775 OD1 ASP A 50 14.027 -1.405 -6.329 1.00 1.45 O ATOM 776 OD2 ASP A 50 15.698 -2.542 -5.467 1.00 2.00 O ATOM 0 H ASP A 50 13.276 -1.363 -1.604 1.00 0.91 H new ATOM 0 HA ASP A 50 15.361 -0.371 -3.410 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.256 -2.734 -3.405 1.00 0.94 H new ATOM 0 HB3 ASP A 50 12.868 -1.933 -4.114 1.00 0.94 H new ATOM 781 N TYR A 51 12.510 1.043 -2.969 1.00 1.07 N ATOM 782 CA TYR A 51 11.657 2.153 -3.350 1.00 1.22 C ATOM 783 C TYR A 51 12.336 3.472 -3.035 1.00 1.37 C ATOM 784 O TYR A 51 12.738 4.218 -3.927 1.00 1.51 O ATOM 785 CB TYR A 51 10.310 2.123 -2.625 1.00 1.20 C ATOM 786 CG TYR A 51 9.160 1.526 -3.428 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.405 0.814 -4.600 1.00 1.68 C ATOM 788 CD2 TYR A 51 7.834 1.656 -3.013 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.372 0.250 -5.326 1.00 1.87 C ATOM 790 CE2 TYR A 51 6.800 1.098 -3.740 1.00 1.18 C ATOM 791 CZ TYR A 51 7.038 0.474 -4.901 1.00 1.57 C ATOM 792 OH TYR A 51 6.045 -0.168 -5.611 1.00 1.77 O ATOM 0 H TYR A 51 12.301 0.649 -2.052 1.00 1.07 H new ATOM 0 HA TYR A 51 11.481 2.057 -4.421 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.423 1.554 -1.703 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.045 3.141 -2.340 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.421 0.700 -4.948 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.612 2.202 -2.108 1.00 1.11 H new ATOM 0 HE1 TYR A 51 8.577 -0.350 -6.200 1.00 1.87 H new ATOM 0 HE2 TYR A 51 5.788 1.166 -3.368 1.00 1.18 H new ATOM 0 HH TYR A 51 6.450 -0.739 -6.297 1.00 1.77 H new ATOM 802 N GLU A 52 12.469 3.732 -1.738 1.00 1.35 N ATOM 803 CA GLU A 52 13.076 4.962 -1.256 1.00 1.51 C ATOM 804 C GLU A 52 14.594 4.846 -1.222 1.00 1.55 C ATOM 805 O GLU A 52 15.310 5.736 -1.682 1.00 1.70 O ATOM 806 CB GLU A 52 12.552 5.301 0.142 1.00 1.52 C ATOM 807 CG GLU A 52 13.028 4.338 1.221 1.00 1.43 C ATOM 808 CD GLU A 52 12.458 4.662 2.588 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.799 5.731 3.136 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.672 3.845 3.113 1.00 1.20 O ATOM 0 H GLU A 52 12.161 3.100 -0.999 1.00 1.35 H new ATOM 0 HA GLU A 52 12.805 5.762 -1.945 1.00 1.51 H new ATOM 0 HB2 GLU A 52 12.867 6.311 0.404 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.462 5.302 0.122 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.745 3.322 0.946 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.117 4.364 1.270 1.00 1.43 H new ATOM 817 N ASP A 53 15.075 3.742 -0.668 1.00 1.43 N ATOM 818 CA ASP A 53 16.504 3.493 -0.558 1.00 1.48 C ATOM 819 C ASP A 53 17.068 2.932 -1.866 1.00 1.47 C ATOM 820 O ASP A 53 18.281 2.926 -2.073 1.00 1.59 O ATOM 821 CB ASP A 53 16.768 2.536 0.610 1.00 1.40 C ATOM 822 CG ASP A 53 18.185 1.991 0.631 1.00 1.76 C ATOM 823 OD1 ASP A 53 19.063 2.643 1.234 1.00 1.84 O ATOM 824 OD2 ASP A 53 18.414 0.912 0.046 1.00 2.30 O ATOM 0 H ASP A 53 14.490 2.999 -0.285 1.00 1.43 H new ATOM 0 HA ASP A 53 17.013 4.437 -0.364 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.572 3.056 1.548 1.00 1.40 H new ATOM 0 HB3 ASP A 53 16.067 1.703 0.554 1.00 1.40 H new ATOM 829 N GLY A 54 16.186 2.458 -2.744 1.00 1.36 N ATOM 830 CA GLY A 54 16.629 1.919 -4.016 1.00 1.37 C ATOM 831 C GLY A 54 16.961 3.012 -5.012 1.00 1.49 C ATOM 832 O GLY A 54 17.896 2.880 -5.803 1.00 1.61 O ATOM 0 H GLY A 54 15.177 2.438 -2.597 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.508 1.293 -3.858 1.00 1.37 H new ATOM 0 HA3 GLY A 54 15.851 1.277 -4.428 1.00 1.37 H new