USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 204 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 5 SER OG : rot 32:sc= -1.11 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 3:sc= 0.875 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0665 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0801 K(o=-0.08,f=-0.83) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.632 K(o=-0.63,f=-6.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.427 K(o=-0.43,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER A 5 -3.548 -3.431 -2.583 1.00 42.21 N ATOM 61 CA SER A 5 -2.470 -2.965 -3.448 1.00 55.20 C ATOM 62 C SER A 5 -1.114 -3.160 -2.778 1.00 4.44 C ATOM 63 O SER A 5 -0.925 -2.803 -1.614 1.00 5.43 O ATOM 64 CB SER A 5 -2.671 -1.490 -3.800 1.00 54.55 C ATOM 65 OG SER A 5 -3.749 -1.323 -4.703 1.00 62.12 O ATOM 0 HA SER A 5 -2.491 -3.555 -4.364 1.00 55.20 H new ATOM 0 HB2 SER A 5 -2.862 -0.919 -2.891 1.00 54.55 H new ATOM 0 HB3 SER A 5 -1.758 -1.091 -4.241 1.00 54.55 H new ATOM 0 HG SER A 5 -4.428 -2.008 -4.532 1.00 62.12 H new ATOM 70 N LYS A 6 -0.170 -3.731 -3.521 1.00 43.34 N ATOM 71 CA LYS A 6 1.170 -3.973 -3.001 1.00 2.24 C ATOM 72 C LYS A 6 1.872 -2.659 -2.670 1.00 32.43 C ATOM 73 O LYS A 6 1.270 -1.588 -2.744 1.00 31.55 O ATOM 74 CB LYS A 6 1.998 -4.762 -4.018 1.00 73.11 C ATOM 75 CG LYS A 6 1.466 -6.162 -4.279 1.00 3.41 C ATOM 76 CD LYS A 6 2.505 -7.222 -3.952 1.00 72.20 C ATOM 77 CE LYS A 6 3.645 -7.215 -4.959 1.00 64.41 C ATOM 78 NZ LYS A 6 4.489 -8.437 -4.849 1.00 1.35 N ATOM 0 H LYS A 6 -0.309 -4.034 -4.485 1.00 43.34 H new ATOM 0 HA LYS A 6 1.077 -4.556 -2.085 1.00 2.24 H new ATOM 0 HB2 LYS A 6 2.025 -4.211 -4.958 1.00 73.11 H new ATOM 0 HB3 LYS A 6 3.025 -4.833 -3.661 1.00 73.11 H new ATOM 0 HG2 LYS A 6 0.572 -6.330 -3.679 1.00 3.41 H new ATOM 0 HG3 LYS A 6 1.170 -6.251 -5.324 1.00 3.41 H new ATOM 0 HD2 LYS A 6 2.901 -7.048 -2.951 1.00 72.20 H new ATOM 0 HD3 LYS A 6 2.033 -8.205 -3.942 1.00 72.20 H new ATOM 0 HE2 LYS A 6 3.238 -7.144 -5.968 1.00 64.41 H new ATOM 0 HE3 LYS A 6 4.263 -6.331 -4.802 1.00 64.41 H new ATOM 0 HZ1 LYS A 6 5.255 -8.395 -5.552 1.00 1.35 H new ATOM 0 HZ2 LYS A 6 4.898 -8.492 -3.894 1.00 1.35 H new ATOM 0 HZ3 LYS A 6 3.905 -9.279 -5.024 1.00 1.35 H new ATOM 88 N GLU A 7 3.147 -2.750 -2.306 1.00 51.12 N ATOM 89 CA GLU A 7 3.929 -1.568 -1.964 1.00 13.33 C ATOM 90 C GLU A 7 3.791 -0.494 -3.040 1.00 12.31 C ATOM 91 O GLU A 7 3.606 -0.802 -4.218 1.00 65.03 O ATOM 92 CB GLU A 7 5.402 -1.938 -1.784 1.00 54.51 C ATOM 93 CG GLU A 7 6.276 -0.771 -1.355 1.00 73.24 C ATOM 94 CD GLU A 7 7.378 -1.187 -0.400 1.00 43.11 C ATOM 95 OE1 GLU A 7 7.620 -2.405 -0.270 1.00 53.50 O ATOM 96 OE2 GLU A 7 7.997 -0.295 0.217 1.00 61.02 O ATOM 0 H GLU A 7 3.660 -3.629 -2.240 1.00 51.12 H new ATOM 0 HA GLU A 7 3.545 -1.169 -1.025 1.00 13.33 H new ATOM 0 HB2 GLU A 7 5.480 -2.732 -1.041 1.00 54.51 H new ATOM 0 HB3 GLU A 7 5.784 -2.341 -2.722 1.00 54.51 H new ATOM 0 HG2 GLU A 7 6.720 -0.311 -2.238 1.00 73.24 H new ATOM 0 HG3 GLU A 7 5.655 -0.013 -0.879 1.00 73.24 H new ATOM 101 N TYR A 8 3.882 0.765 -2.626 1.00 63.50 N ATOM 102 CA TYR A 8 3.764 1.884 -3.553 1.00 54.13 C ATOM 103 C TYR A 8 2.375 1.925 -4.184 1.00 33.12 C ATOM 104 O TYR A 8 1.454 1.253 -3.725 1.00 72.52 O ATOM 105 CB TYR A 8 4.830 1.784 -4.645 1.00 13.55 C ATOM 106 CG TYR A 8 6.224 1.546 -4.110 1.00 33.25 C ATOM 107 CD1 TYR A 8 6.725 2.302 -3.058 1.00 71.20 C ATOM 108 CD2 TYR A 8 7.040 0.562 -4.656 1.00 73.32 C ATOM 109 CE1 TYR A 8 7.998 2.088 -2.567 1.00 54.22 C ATOM 110 CE2 TYR A 8 8.314 0.339 -4.170 1.00 3.41 C ATOM 111 CZ TYR A 8 8.788 1.106 -3.126 1.00 0.21 C ATOM 112 OH TYR A 8 10.057 0.889 -2.638 1.00 70.21 O ATOM 0 H TYR A 8 4.037 1.036 -1.655 1.00 63.50 H new ATOM 0 HA TYR A 8 3.915 2.806 -2.991 1.00 54.13 H new ATOM 0 HB2 TYR A 8 4.567 0.973 -5.324 1.00 13.55 H new ATOM 0 HB3 TYR A 8 4.826 2.704 -5.230 1.00 13.55 H new ATOM 0 HD1 TYR A 8 6.108 3.071 -2.616 1.00 71.20 H new ATOM 0 HD2 TYR A 8 6.672 -0.039 -5.474 1.00 73.32 H new ATOM 0 HE1 TYR A 8 8.373 2.687 -1.750 1.00 54.22 H new ATOM 0 HE2 TYR A 8 8.935 -0.431 -4.605 1.00 3.41 H new ATOM 0 HH TYR A 8 10.221 1.484 -1.876 1.00 70.21 H new ATOM 121 N GLU A 9 2.237 2.720 -5.242 1.00 35.33 N ATOM 122 CA GLU A 9 0.961 2.848 -5.936 1.00 2.14 C ATOM 123 C GLU A 9 -0.051 3.604 -5.080 1.00 23.14 C ATOM 124 O GLU A 9 -0.332 4.779 -5.320 1.00 22.05 O ATOM 125 CB GLU A 9 0.410 1.467 -6.299 1.00 55.01 C ATOM 126 CG GLU A 9 0.278 1.238 -7.794 1.00 24.33 C ATOM 127 CD GLU A 9 -0.242 -0.147 -8.128 1.00 65.12 C ATOM 128 OE1 GLU A 9 -0.870 -0.774 -7.250 1.00 63.14 O ATOM 129 OE2 GLU A 9 -0.021 -0.603 -9.270 1.00 35.30 O ATOM 0 H GLU A 9 2.991 3.283 -5.636 1.00 35.33 H new ATOM 0 HA GLU A 9 1.131 3.414 -6.852 1.00 2.14 H new ATOM 0 HB2 GLU A 9 1.064 0.703 -5.879 1.00 55.01 H new ATOM 0 HB3 GLU A 9 -0.567 1.341 -5.833 1.00 55.01 H new ATOM 0 HG2 GLU A 9 -0.395 1.986 -8.214 1.00 24.33 H new ATOM 0 HG3 GLU A 9 1.250 1.381 -8.267 1.00 24.33 H new ATOM 134 N THR A 10 -0.598 2.920 -4.079 1.00 11.13 N ATOM 135 CA THR A 10 -1.580 3.524 -3.187 1.00 4.24 C ATOM 136 C THR A 10 -1.984 2.559 -2.080 1.00 15.21 C ATOM 137 O THR A 10 -1.530 1.414 -2.043 1.00 1.22 O ATOM 138 CB THR A 10 -2.840 3.962 -3.956 1.00 60.45 C ATOM 139 OG1 THR A 10 -3.671 4.770 -3.114 1.00 64.15 O ATOM 140 CG2 THR A 10 -3.627 2.753 -4.441 1.00 50.41 C ATOM 0 H THR A 10 -0.377 1.947 -3.866 1.00 11.13 H new ATOM 0 HA THR A 10 -1.109 4.402 -2.745 1.00 4.24 H new ATOM 0 HB THR A 10 -2.525 4.543 -4.823 1.00 60.45 H new ATOM 0 HG1 THR A 10 -4.469 5.046 -3.611 1.00 64.15 H new ATOM 0 HG21 THR A 10 -4.512 3.088 -4.981 1.00 50.41 H new ATOM 0 HG22 THR A 10 -3.002 2.154 -5.104 1.00 50.41 H new ATOM 0 HG23 THR A 10 -3.931 2.150 -3.586 1.00 50.41 H new ATOM 148 N CYS A 11 -2.839 3.026 -1.177 1.00 52.53 N ATOM 149 CA CYS A 11 -3.304 2.205 -0.066 1.00 33.23 C ATOM 150 C CYS A 11 -4.437 2.898 0.687 1.00 4.23 C ATOM 151 O CYS A 11 -4.478 2.885 1.917 1.00 61.14 O ATOM 152 CB CYS A 11 -2.150 1.904 0.892 1.00 72.43 C ATOM 153 SG CYS A 11 -1.432 3.381 1.679 1.00 54.33 S ATOM 0 H CYS A 11 -3.224 3.970 -1.193 1.00 52.53 H new ATOM 0 HA CYS A 11 -3.682 1.268 -0.474 1.00 33.23 H new ATOM 0 HB2 CYS A 11 -2.505 1.227 1.670 1.00 72.43 H new ATOM 0 HB3 CYS A 11 -1.366 1.379 0.346 1.00 72.43 H new ATOM 157 N VAL A 12 -5.354 3.501 -0.062 1.00 41.32 N ATOM 158 CA VAL A 12 -6.488 4.199 0.533 1.00 14.43 C ATOM 159 C VAL A 12 -7.370 3.239 1.323 1.00 12.11 C ATOM 160 O VAL A 12 -7.056 2.056 1.455 1.00 60.13 O ATOM 161 CB VAL A 12 -7.343 4.898 -0.540 1.00 44.11 C ATOM 162 CG1 VAL A 12 -6.569 6.043 -1.177 1.00 61.31 C ATOM 163 CG2 VAL A 12 -7.796 3.900 -1.594 1.00 32.25 C ATOM 0 H VAL A 12 -5.334 3.521 -1.082 1.00 41.32 H new ATOM 0 HA VAL A 12 -6.078 4.951 1.207 1.00 14.43 H new ATOM 0 HB VAL A 12 -8.230 5.312 -0.060 1.00 44.11 H new ATOM 0 HG11 VAL A 12 -7.189 6.525 -1.933 1.00 61.31 H new ATOM 0 HG12 VAL A 12 -6.299 6.770 -0.411 1.00 61.31 H new ATOM 0 HG13 VAL A 12 -5.664 5.655 -1.644 1.00 61.31 H new ATOM 0 HG21 VAL A 12 -8.399 4.412 -2.344 1.00 32.25 H new ATOM 0 HG22 VAL A 12 -6.924 3.454 -2.072 1.00 32.25 H new ATOM 0 HG23 VAL A 12 -8.391 3.118 -1.122 1.00 32.25 H new ATOM 173 N ARG A 13 -8.476 3.757 1.847 1.00 54.24 N ATOM 174 CA ARG A 13 -9.405 2.946 2.626 1.00 14.22 C ATOM 175 C ARG A 13 -9.759 1.660 1.884 1.00 43.13 C ATOM 176 O ARG A 13 -9.519 0.551 2.362 1.00 52.54 O ATOM 177 CB ARG A 13 -10.678 3.739 2.930 1.00 13.45 C ATOM 178 CG ARG A 13 -10.762 4.226 4.368 1.00 24.21 C ATOM 179 CD ARG A 13 -9.803 5.378 4.622 1.00 53.30 C ATOM 180 NE ARG A 13 -10.505 6.599 5.008 1.00 51.13 N ATOM 181 CZ ARG A 13 -9.975 7.814 4.909 1.00 50.31 C ATOM 182 NH1 ARG A 13 -8.744 7.968 4.440 1.00 31.40 N ATOM 183 NH2 ARG A 13 -10.677 8.877 5.281 1.00 65.10 N ATOM 0 H ARG A 13 -8.751 4.734 1.747 1.00 54.24 H new ATOM 0 HA ARG A 13 -8.917 2.681 3.564 1.00 14.22 H new ATOM 0 HB2 ARG A 13 -10.730 4.598 2.261 1.00 13.45 H new ATOM 0 HB3 ARG A 13 -11.545 3.115 2.715 1.00 13.45 H new ATOM 0 HG2 ARG A 13 -11.781 4.545 4.587 1.00 24.21 H new ATOM 0 HG3 ARG A 13 -10.533 3.404 5.046 1.00 24.21 H new ATOM 0 HD2 ARG A 13 -9.101 5.099 5.408 1.00 53.30 H new ATOM 0 HD3 ARG A 13 -9.216 5.566 3.723 1.00 53.30 H new ATOM 0 HE ARG A 13 -11.454 6.515 5.373 1.00 51.13 H new ATOM 0 HH11 ARG A 13 -8.201 7.153 4.154 1.00 31.40 H new ATOM 0 HH12 ARG A 13 -8.340 8.902 4.365 1.00 31.40 H new ATOM 0 HH21 ARG A 13 -11.624 8.762 5.643 1.00 65.10 H new ATOM 0 HH22 ARG A 13 -10.270 9.809 5.205 1.00 65.10 H new ATOM 194 N PRO A 14 -10.343 1.811 0.685 1.00 75.25 N ATOM 195 CA PRO A 14 -10.743 0.674 -0.149 1.00 1.23 C ATOM 196 C PRO A 14 -9.544 -0.077 -0.718 1.00 64.33 C ATOM 197 O PRO A 14 -9.694 -1.144 -1.314 1.00 64.13 O ATOM 198 CB PRO A 14 -11.549 1.326 -1.274 1.00 64.44 C ATOM 199 CG PRO A 14 -11.033 2.721 -1.352 1.00 12.05 C ATOM 200 CD PRO A 14 -10.659 3.103 0.053 1.00 42.41 C ATOM 0 HA PRO A 14 -11.302 -0.071 0.417 1.00 1.23 H new ATOM 0 HB2 PRO A 14 -11.409 0.799 -2.218 1.00 64.44 H new ATOM 0 HB3 PRO A 14 -12.617 1.311 -1.056 1.00 64.44 H new ATOM 0 HG2 PRO A 14 -10.170 2.782 -2.016 1.00 12.05 H new ATOM 0 HG3 PRO A 14 -11.790 3.396 -1.751 1.00 12.05 H new ATOM 0 HD2 PRO A 14 -9.804 3.779 0.072 1.00 42.41 H new ATOM 0 HD3 PRO A 14 -11.478 3.610 0.563 1.00 42.41 H new ATOM 205 N ARG A 15 -8.355 0.488 -0.532 1.00 53.13 N ATOM 206 CA ARG A 15 -7.130 -0.128 -1.028 1.00 63.54 C ATOM 207 C ARG A 15 -6.240 -0.577 0.127 1.00 34.32 C ATOM 208 O ARG A 15 -5.015 -0.482 0.054 1.00 60.21 O ATOM 209 CB ARG A 15 -6.369 0.851 -1.923 1.00 10.14 C ATOM 210 CG ARG A 15 -5.586 0.175 -3.037 1.00 1.42 C ATOM 211 CD ARG A 15 -6.303 0.292 -4.372 1.00 70.51 C ATOM 212 NE ARG A 15 -6.464 1.681 -4.788 1.00 44.14 N ATOM 213 CZ ARG A 15 -6.726 2.050 -6.038 1.00 14.54 C ATOM 214 NH1 ARG A 15 -6.855 1.135 -6.988 1.00 34.33 N ATOM 215 NH2 ARG A 15 -6.859 3.335 -6.338 1.00 4.44 N ATOM 0 H ARG A 15 -8.214 1.371 -0.041 1.00 53.13 H new ATOM 0 HA ARG A 15 -7.405 -1.006 -1.613 1.00 63.54 H new ATOM 0 HB2 ARG A 15 -7.077 1.554 -2.363 1.00 10.14 H new ATOM 0 HB3 ARG A 15 -5.682 1.433 -1.309 1.00 10.14 H new ATOM 0 HG2 ARG A 15 -4.597 0.626 -3.113 1.00 1.42 H new ATOM 0 HG3 ARG A 15 -5.439 -0.877 -2.793 1.00 1.42 H new ATOM 0 HD2 ARG A 15 -5.743 -0.251 -5.133 1.00 70.51 H new ATOM 0 HD3 ARG A 15 -7.283 -0.180 -4.300 1.00 70.51 H new ATOM 0 HE ARG A 15 -6.370 2.410 -4.080 1.00 44.14 H new ATOM 0 HH11 ARG A 15 -6.753 0.146 -6.761 1.00 34.33 H new ATOM 0 HH12 ARG A 15 -7.056 1.420 -7.947 1.00 34.33 H new ATOM 0 HH21 ARG A 15 -6.760 4.042 -5.609 1.00 4.44 H new ATOM 0 HH22 ARG A 15 -7.060 3.617 -7.298 1.00 4.44 H new ATOM 226 N LYS A 16 -6.865 -1.066 1.193 1.00 22.22 N ATOM 227 CA LYS A 16 -6.131 -1.531 2.364 1.00 64.43 C ATOM 228 C LYS A 16 -4.991 -2.459 1.959 1.00 71.31 C ATOM 229 O LYS A 16 -5.153 -3.314 1.087 1.00 50.05 O ATOM 230 CB LYS A 16 -7.074 -2.254 3.328 1.00 33.31 C ATOM 231 CG LYS A 16 -8.040 -3.201 2.637 1.00 72.30 C ATOM 232 CD LYS A 16 -8.408 -4.373 3.532 1.00 31.15 C ATOM 233 CE LYS A 16 -7.614 -5.620 3.171 1.00 21.14 C ATOM 234 NZ LYS A 16 -8.431 -6.592 2.394 1.00 64.51 N ATOM 0 H LYS A 16 -7.879 -1.151 1.270 1.00 22.22 H new ATOM 0 HA LYS A 16 -5.706 -0.661 2.865 1.00 64.43 H new ATOM 0 HB2 LYS A 16 -6.481 -2.816 4.050 1.00 33.31 H new ATOM 0 HB3 LYS A 16 -7.643 -1.514 3.890 1.00 33.31 H new ATOM 0 HG2 LYS A 16 -8.943 -2.659 2.355 1.00 72.30 H new ATOM 0 HG3 LYS A 16 -7.591 -3.572 1.716 1.00 72.30 H new ATOM 0 HD2 LYS A 16 -8.221 -4.110 4.573 1.00 31.15 H new ATOM 0 HD3 LYS A 16 -9.474 -4.580 3.442 1.00 31.15 H new ATOM 0 HE2 LYS A 16 -6.737 -5.336 2.589 1.00 21.14 H new ATOM 0 HE3 LYS A 16 -7.252 -6.096 4.082 1.00 21.14 H new ATOM 0 HZ1 LYS A 16 -7.854 -7.427 2.168 1.00 64.51 H new ATOM 0 HZ2 LYS A 16 -9.255 -6.883 2.958 1.00 64.51 H new ATOM 0 HZ3 LYS A 16 -8.755 -6.146 1.512 1.00 64.51 H new ATOM 244 N CYS A 17 -3.839 -2.286 2.597 1.00 2.31 N ATOM 245 CA CYS A 17 -2.671 -3.108 2.304 1.00 23.22 C ATOM 246 C CYS A 17 -2.782 -4.472 2.980 1.00 62.32 C ATOM 247 O CYS A 17 -2.670 -4.581 4.201 1.00 1.40 O ATOM 248 CB CYS A 17 -1.394 -2.402 2.765 1.00 62.43 C ATOM 249 SG CYS A 17 -0.544 -1.472 1.449 1.00 14.33 S ATOM 0 H CYS A 17 -3.689 -1.583 3.321 1.00 2.31 H new ATOM 0 HA CYS A 17 -2.626 -3.258 1.225 1.00 23.22 H new ATOM 0 HB2 CYS A 17 -1.642 -1.718 3.577 1.00 62.43 H new ATOM 0 HB3 CYS A 17 -0.708 -3.144 3.172 1.00 62.43 H new ATOM 253 N GLN A 18 -3.005 -5.507 2.177 1.00 34.23 N ATOM 254 CA GLN A 18 -3.133 -6.863 2.698 1.00 32.01 C ATOM 255 C GLN A 18 -1.867 -7.283 3.438 1.00 73.22 C ATOM 256 O GLN A 18 -1.898 -7.648 4.614 1.00 62.32 O ATOM 257 CB GLN A 18 -3.422 -7.845 1.561 1.00 62.22 C ATOM 258 CG GLN A 18 -2.880 -9.242 1.811 1.00 25.23 C ATOM 259 CD GLN A 18 -3.589 -10.299 0.986 1.00 15.24 C ATOM 260 OE1 GLN A 18 -4.807 -10.251 0.807 1.00 54.42 O ATOM 261 NE2 GLN A 18 -2.829 -11.262 0.477 1.00 14.50 N ATOM 0 H GLN A 18 -3.101 -5.433 1.164 1.00 34.23 H new ATOM 0 HA GLN A 18 -3.966 -6.877 3.401 1.00 32.01 H new ATOM 0 HB2 GLN A 18 -4.500 -7.904 1.409 1.00 62.22 H new ATOM 0 HB3 GLN A 18 -2.991 -7.457 0.638 1.00 62.22 H new ATOM 0 HG2 GLN A 18 -1.815 -9.261 1.581 1.00 25.23 H new ATOM 0 HG3 GLN A 18 -2.982 -9.483 2.869 1.00 25.23 H new ATOM 0 HE21 GLN A 18 -1.824 -11.264 0.650 1.00 14.50 H new ATOM 0 HE22 GLN A 18 -3.251 -12.000 -0.087 1.00 14.50 H new ATOM 268 N PRO A 19 -0.726 -7.232 2.736 1.00 33.44 N ATOM 269 CA PRO A 19 0.572 -7.604 3.306 1.00 14.12 C ATOM 270 C PRO A 19 1.055 -6.602 4.350 1.00 31.43 C ATOM 271 O PRO A 19 0.481 -5.528 4.526 1.00 72.13 O ATOM 272 CB PRO A 19 1.506 -7.605 2.093 1.00 33.12 C ATOM 273 CG PRO A 19 0.869 -6.671 1.124 1.00 24.21 C ATOM 274 CD PRO A 19 -0.614 -6.808 1.330 1.00 61.33 C ATOM 0 HA PRO A 19 0.529 -8.560 3.828 1.00 14.12 H new ATOM 0 HB2 PRO A 19 2.508 -7.272 2.364 1.00 33.12 H new ATOM 0 HB3 PRO A 19 1.606 -8.605 1.671 1.00 33.12 H new ATOM 0 HG2 PRO A 19 1.194 -5.645 1.299 1.00 24.21 H new ATOM 0 HG3 PRO A 19 1.146 -6.923 0.100 1.00 24.21 H new ATOM 0 HD2 PRO A 19 -1.133 -5.866 1.152 1.00 61.33 H new ATOM 0 HD3 PRO A 19 -1.047 -7.544 0.653 1.00 61.33 H new ATOM 279 N PRO A 20 2.136 -6.959 5.057 1.00 12.44 N ATOM 280 CA PRO A 20 2.722 -6.103 6.095 1.00 32.32 C ATOM 281 C PRO A 20 3.390 -4.863 5.514 1.00 42.11 C ATOM 282 O PRO A 20 4.614 -4.810 5.379 1.00 54.43 O ATOM 283 CB PRO A 20 3.761 -7.011 6.758 1.00 53.02 C ATOM 284 CG PRO A 20 4.122 -8.005 5.708 1.00 41.44 C ATOM 285 CD PRO A 20 2.873 -8.224 4.900 1.00 31.21 C ATOM 0 HA PRO A 20 1.968 -5.722 6.784 1.00 32.32 H new ATOM 0 HB2 PRO A 20 4.633 -6.443 7.082 1.00 53.02 H new ATOM 0 HB3 PRO A 20 3.352 -7.500 7.642 1.00 53.02 H new ATOM 0 HG2 PRO A 20 4.933 -7.634 5.081 1.00 41.44 H new ATOM 0 HG3 PRO A 20 4.466 -8.938 6.155 1.00 41.44 H new ATOM 0 HD2 PRO A 20 3.102 -8.428 3.854 1.00 31.21 H new ATOM 0 HD3 PRO A 20 2.298 -9.072 5.272 1.00 31.21 H new ATOM 290 N LEU A 21 2.582 -3.867 5.171 1.00 65.44 N ATOM 291 CA LEU A 21 3.096 -2.625 4.604 1.00 63.21 C ATOM 292 C LEU A 21 2.849 -1.452 5.548 1.00 31.01 C ATOM 293 O LEU A 21 2.328 -1.627 6.649 1.00 75.05 O ATOM 294 CB LEU A 21 2.441 -2.350 3.248 1.00 72.03 C ATOM 295 CG LEU A 21 3.066 -3.056 2.045 1.00 34.32 C ATOM 296 CD1 LEU A 21 4.375 -2.390 1.655 1.00 1.10 C ATOM 297 CD2 LEU A 21 3.286 -4.532 2.349 1.00 2.32 C ATOM 0 H LEU A 21 1.568 -3.895 5.275 1.00 65.44 H new ATOM 0 HA LEU A 21 4.171 -2.736 4.465 1.00 63.21 H new ATOM 0 HB2 LEU A 21 1.392 -2.639 3.309 1.00 72.03 H new ATOM 0 HB3 LEU A 21 2.466 -1.276 3.066 1.00 72.03 H new ATOM 0 HG LEU A 21 2.378 -2.976 1.203 1.00 34.32 H new ATOM 0 HD11 LEU A 21 4.805 -2.907 0.797 1.00 1.10 H new ATOM 0 HD12 LEU A 21 4.190 -1.348 1.395 1.00 1.10 H new ATOM 0 HD13 LEU A 21 5.071 -2.437 2.493 1.00 1.10 H new ATOM 0 HD21 LEU A 21 3.732 -5.020 1.482 1.00 2.32 H new ATOM 0 HD22 LEU A 21 3.954 -4.632 3.205 1.00 2.32 H new ATOM 0 HD23 LEU A 21 2.330 -5.003 2.578 1.00 2.32 H new ATOM 308 N LYS A 22 3.225 -0.256 5.108 1.00 51.15 N ATOM 309 CA LYS A 22 3.041 0.947 5.911 1.00 0.42 C ATOM 310 C LYS A 22 2.880 2.176 5.022 1.00 24.12 C ATOM 311 O LYS A 22 3.779 2.522 4.254 1.00 75.32 O ATOM 312 CB LYS A 22 4.230 1.141 6.855 1.00 41.01 C ATOM 313 CG LYS A 22 4.011 0.554 8.239 1.00 25.50 C ATOM 314 CD LYS A 22 4.896 1.224 9.276 1.00 31.44 C ATOM 315 CE LYS A 22 4.595 0.714 10.677 1.00 52.44 C ATOM 316 NZ LYS A 22 5.839 0.372 11.422 1.00 22.44 N ATOM 0 H LYS A 22 3.659 -0.094 4.199 1.00 51.15 H new ATOM 0 HA LYS A 22 2.132 0.825 6.500 1.00 0.42 H new ATOM 0 HB2 LYS A 22 5.114 0.683 6.411 1.00 41.01 H new ATOM 0 HB3 LYS A 22 4.437 2.207 6.950 1.00 41.01 H new ATOM 0 HG2 LYS A 22 2.965 0.670 8.523 1.00 25.50 H new ATOM 0 HG3 LYS A 22 4.219 -0.516 8.218 1.00 25.50 H new ATOM 0 HD2 LYS A 22 5.943 1.038 9.037 1.00 31.44 H new ATOM 0 HD3 LYS A 22 4.747 2.303 9.240 1.00 31.44 H new ATOM 0 HE2 LYS A 22 4.039 1.472 11.228 1.00 52.44 H new ATOM 0 HE3 LYS A 22 3.956 -0.167 10.613 1.00 52.44 H new ATOM 0 HZ1 LYS A 22 5.591 0.028 12.372 1.00 22.44 H new ATOM 0 HZ2 LYS A 22 6.358 -0.370 10.910 1.00 22.44 H new ATOM 0 HZ3 LYS A 22 6.438 1.218 11.505 1.00 22.44 H new ATOM 326 N CYS A 23 1.730 2.832 5.131 1.00 61.23 N ATOM 327 CA CYS A 23 1.451 4.023 4.337 1.00 55.02 C ATOM 328 C CYS A 23 2.193 5.235 4.895 1.00 30.43 C ATOM 329 O CYS A 23 3.006 5.110 5.810 1.00 72.34 O ATOM 330 CB CYS A 23 -0.053 4.302 4.309 1.00 32.52 C ATOM 331 SG CYS A 23 -1.046 2.952 3.593 1.00 43.32 S ATOM 0 H CYS A 23 0.976 2.559 5.761 1.00 61.23 H new ATOM 0 HA CYS A 23 1.800 3.841 3.320 1.00 55.02 H new ATOM 0 HB2 CYS A 23 -0.396 4.491 5.326 1.00 32.52 H new ATOM 0 HB3 CYS A 23 -0.232 5.213 3.738 1.00 32.52 H new ATOM 335 N ASN A 24 1.906 6.406 4.336 1.00 5.15 N ATOM 336 CA ASN A 24 2.547 7.640 4.776 1.00 2.04 C ATOM 337 C ASN A 24 1.510 8.732 5.025 1.00 34.23 C ATOM 338 O ASN A 24 1.205 9.063 6.172 1.00 24.14 O ATOM 339 CB ASN A 24 3.562 8.113 3.732 1.00 72.45 C ATOM 340 CG ASN A 24 3.507 7.290 2.460 1.00 4.34 C ATOM 341 OD1 ASN A 24 2.482 7.243 1.781 1.00 1.15 O ATOM 342 ND2 ASN A 24 4.616 6.637 2.131 1.00 3.43 N ATOM 0 H ASN A 24 1.234 6.526 3.578 1.00 5.15 H new ATOM 0 HA ASN A 24 3.067 7.437 5.712 1.00 2.04 H new ATOM 0 HB2 ASN A 24 3.373 9.160 3.493 1.00 72.45 H new ATOM 0 HB3 ASN A 24 4.566 8.059 4.154 1.00 72.45 H new ATOM 0 HD21 ASN A 24 4.641 6.068 1.285 1.00 3.43 H new ATOM 0 HD22 ASN A 24 5.443 6.705 2.724 1.00 3.43 H new ATOM 348 N LYS A 25 0.971 9.285 3.945 1.00 50.44 N ATOM 349 CA LYS A 25 -0.032 10.339 4.045 1.00 24.53 C ATOM 350 C LYS A 25 -0.827 10.458 2.748 1.00 43.22 C ATOM 351 O LYS A 25 -2.046 10.623 2.769 1.00 30.21 O ATOM 352 CB LYS A 25 0.633 11.677 4.372 1.00 10.31 C ATOM 353 CG LYS A 25 1.831 11.992 3.493 1.00 51.24 C ATOM 354 CD LYS A 25 2.453 13.330 3.857 1.00 24.13 C ATOM 355 CE LYS A 25 3.907 13.407 3.415 1.00 52.04 C ATOM 356 NZ LYS A 25 4.043 14.000 2.056 1.00 63.41 N ATOM 0 H LYS A 25 1.212 9.021 2.990 1.00 50.44 H new ATOM 0 HA LYS A 25 -0.719 10.076 4.850 1.00 24.53 H new ATOM 0 HB2 LYS A 25 -0.103 12.474 4.268 1.00 10.31 H new ATOM 0 HB3 LYS A 25 0.950 11.670 5.415 1.00 10.31 H new ATOM 0 HG2 LYS A 25 2.576 11.203 3.596 1.00 51.24 H new ATOM 0 HG3 LYS A 25 1.523 12.005 2.448 1.00 51.24 H new ATOM 0 HD2 LYS A 25 1.886 14.135 3.390 1.00 24.13 H new ATOM 0 HD3 LYS A 25 2.391 13.480 4.935 1.00 24.13 H new ATOM 0 HE2 LYS A 25 4.473 14.004 4.130 1.00 52.04 H new ATOM 0 HE3 LYS A 25 4.342 12.407 3.420 1.00 52.04 H new ATOM 0 HZ1 LYS A 25 5.048 14.035 1.792 1.00 63.41 H new ATOM 0 HZ2 LYS A 25 3.524 13.416 1.369 1.00 63.41 H new ATOM 0 HZ3 LYS A 25 3.652 14.964 2.057 1.00 63.41 H new ATOM 366 N ALA A 26 -0.127 10.372 1.621 1.00 23.20 N ATOM 367 CA ALA A 26 -0.767 10.466 0.316 1.00 65.23 C ATOM 368 C ALA A 26 -1.120 9.085 -0.225 1.00 72.41 C ATOM 369 O ALA A 26 -1.321 8.911 -1.426 1.00 11.02 O ATOM 370 CB ALA A 26 0.135 11.203 -0.663 1.00 3.15 C ATOM 0 H ALA A 26 0.883 10.237 1.587 1.00 23.20 H new ATOM 0 HA ALA A 26 -1.693 11.028 0.434 1.00 65.23 H new ATOM 0 HB1 ALA A 26 -0.356 11.266 -1.634 1.00 3.15 H new ATOM 0 HB2 ALA A 26 0.332 12.208 -0.290 1.00 3.15 H new ATOM 0 HB3 ALA A 26 1.077 10.664 -0.767 1.00 3.15 H new ATOM 376 N GLN A 27 -1.195 8.105 0.671 1.00 43.43 N ATOM 377 CA GLN A 27 -1.523 6.739 0.283 1.00 1.02 C ATOM 378 C GLN A 27 -0.484 6.184 -0.685 1.00 4.00 C ATOM 379 O GLN A 27 -0.548 6.435 -1.890 1.00 32.14 O ATOM 380 CB GLN A 27 -2.912 6.686 -0.355 1.00 40.22 C ATOM 381 CG GLN A 27 -3.949 7.522 0.378 1.00 22.31 C ATOM 382 CD GLN A 27 -4.356 8.759 -0.398 1.00 52.44 C ATOM 383 OE1 GLN A 27 -4.482 8.725 -1.623 1.00 40.31 O ATOM 384 NE2 GLN A 27 -4.564 9.862 0.312 1.00 35.34 N ATOM 0 H GLN A 27 -1.033 8.232 1.670 1.00 43.43 H new ATOM 0 HA GLN A 27 -1.521 6.123 1.182 1.00 1.02 H new ATOM 0 HB2 GLN A 27 -2.842 7.031 -1.387 1.00 40.22 H new ATOM 0 HB3 GLN A 27 -3.249 5.650 -0.387 1.00 40.22 H new ATOM 0 HG2 GLN A 27 -4.832 6.912 0.571 1.00 22.31 H new ATOM 0 HG3 GLN A 27 -3.550 7.821 1.347 1.00 22.31 H new ATOM 0 HE21 GLN A 27 -4.448 9.846 1.325 1.00 35.34 H new ATOM 0 HE22 GLN A 27 -4.840 10.725 -0.156 1.00 35.34 H new ATOM 391 N ILE A 28 0.472 5.430 -0.153 1.00 50.44 N ATOM 392 CA ILE A 28 1.524 4.841 -0.971 1.00 30.05 C ATOM 393 C ILE A 28 1.879 3.440 -0.484 1.00 54.33 C ATOM 394 O ILE A 28 2.086 2.526 -1.283 1.00 52.23 O ATOM 395 CB ILE A 28 2.795 5.710 -0.969 1.00 51.21 C ATOM 396 CG1 ILE A 28 2.453 7.152 -1.352 1.00 12.23 C ATOM 397 CG2 ILE A 28 3.833 5.135 -1.920 1.00 52.22 C ATOM 398 CD1 ILE A 28 2.040 7.310 -2.799 1.00 63.32 C ATOM 0 H ILE A 28 0.539 5.213 0.841 1.00 50.44 H new ATOM 0 HA ILE A 28 1.136 4.783 -1.988 1.00 30.05 H new ATOM 0 HB ILE A 28 3.215 5.711 0.037 1.00 51.21 H new ATOM 0 HG12 ILE A 28 1.646 7.508 -0.711 1.00 12.23 H new ATOM 0 HG13 ILE A 28 3.318 7.786 -1.158 1.00 12.23 H new ATOM 0 HG21 ILE A 28 4.725 5.761 -1.907 1.00 52.22 H new ATOM 0 HG22 ILE A 28 4.094 4.124 -1.606 1.00 52.22 H new ATOM 0 HG23 ILE A 28 3.425 5.107 -2.930 1.00 52.22 H new ATOM 0 HD11 ILE A 28 1.812 8.357 -3.000 1.00 63.32 H new ATOM 0 HD12 ILE A 28 2.854 6.985 -3.447 1.00 63.32 H new ATOM 0 HD13 ILE A 28 1.156 6.703 -2.994 1.00 63.32 H new ATOM 409 N CYS A 29 1.947 3.278 0.834 1.00 25.32 N ATOM 410 CA CYS A 29 2.276 1.988 1.429 1.00 11.10 C ATOM 411 C CYS A 29 3.718 1.599 1.121 1.00 32.13 C ATOM 412 O CYS A 29 4.146 1.619 -0.033 1.00 33.45 O ATOM 413 CB CYS A 29 1.323 0.907 0.916 1.00 61.52 C ATOM 414 SG CYS A 29 0.282 0.157 2.208 1.00 52.42 S ATOM 0 H CYS A 29 1.779 4.024 1.509 1.00 25.32 H new ATOM 0 HA CYS A 29 2.165 2.076 2.510 1.00 11.10 H new ATOM 0 HB2 CYS A 29 0.678 1.340 0.151 1.00 61.52 H new ATOM 0 HB3 CYS A 29 1.907 0.123 0.434 1.00 61.52 H new ATOM 418 N VAL A 30 4.465 1.244 2.162 1.00 73.32 N ATOM 419 CA VAL A 30 5.859 0.848 2.004 1.00 32.33 C ATOM 420 C VAL A 30 6.308 -0.056 3.147 1.00 61.41 C ATOM 421 O VAL A 30 5.543 -0.329 4.073 1.00 70.32 O ATOM 422 CB VAL A 30 6.787 2.075 1.942 1.00 4.54 C ATOM 423 CG1 VAL A 30 7.092 2.442 0.496 1.00 53.51 C ATOM 424 CG2 VAL A 30 6.166 3.252 2.679 1.00 32.30 C ATOM 0 H VAL A 30 4.127 1.223 3.124 1.00 73.32 H new ATOM 0 HA VAL A 30 5.927 0.301 1.064 1.00 32.33 H new ATOM 0 HB VAL A 30 7.726 1.823 2.434 1.00 4.54 H new ATOM 0 HG11 VAL A 30 7.749 3.311 0.472 1.00 53.51 H new ATOM 0 HG12 VAL A 30 7.583 1.603 0.003 1.00 53.51 H new ATOM 0 HG13 VAL A 30 6.163 2.675 -0.024 1.00 53.51 H new ATOM 0 HG21 VAL A 30 6.836 4.110 2.624 1.00 32.30 H new ATOM 0 HG22 VAL A 30 5.212 3.507 2.218 1.00 32.30 H new ATOM 0 HG23 VAL A 30 6.005 2.983 3.723 1.00 32.30 H new ATOM 434 N ASP A 31 7.550 -0.519 3.075 1.00 22.01 N ATOM 435 CA ASP A 31 8.102 -1.392 4.105 1.00 74.42 C ATOM 436 C ASP A 31 9.552 -1.748 3.796 1.00 44.52 C ATOM 437 O ASP A 31 9.865 -2.850 3.346 1.00 14.22 O ATOM 438 CB ASP A 31 7.266 -2.667 4.224 1.00 32.25 C ATOM 439 CG ASP A 31 7.200 -3.186 5.647 1.00 61.04 C ATOM 440 OD1 ASP A 31 6.335 -2.711 6.411 1.00 51.04 O ATOM 441 OD2 ASP A 31 8.013 -4.067 5.996 1.00 52.25 O ATOM 0 H ASP A 31 8.195 -0.305 2.314 1.00 22.01 H new ATOM 0 HA ASP A 31 8.072 -0.857 5.054 1.00 74.42 H new ATOM 0 HB2 ASP A 31 6.256 -2.470 3.865 1.00 32.25 H new ATOM 0 HB3 ASP A 31 7.689 -3.437 3.579 1.00 32.25 H new ATOM 445 N PRO A 32 10.461 -0.792 4.042 1.00 1.24 N ATOM 446 CA PRO A 32 11.895 -0.981 3.797 1.00 42.02 C ATOM 447 C PRO A 32 12.524 -1.968 4.774 1.00 22.11 C ATOM 448 O PRO A 32 13.679 -2.364 4.614 1.00 52.20 O ATOM 449 CB PRO A 32 12.476 0.420 4.003 1.00 2.35 C ATOM 450 CG PRO A 32 11.517 1.099 4.918 1.00 25.30 C ATOM 451 CD PRO A 32 10.160 0.546 4.579 1.00 61.12 C ATOM 0 HA PRO A 32 12.089 -1.397 2.809 1.00 42.02 H new ATOM 0 HB2 PRO A 32 13.474 0.374 4.439 1.00 2.35 H new ATOM 0 HB3 PRO A 32 12.566 0.954 3.057 1.00 2.35 H new ATOM 0 HG2 PRO A 32 11.768 0.905 5.961 1.00 25.30 H new ATOM 0 HG3 PRO A 32 11.544 2.180 4.779 1.00 25.30 H new ATOM 0 HD2 PRO A 32 9.518 0.491 5.458 1.00 61.12 H new ATOM 0 HD3 PRO A 32 9.645 1.167 3.846 1.00 61.12 H new ATOM 456 N LYS A 33 11.758 -2.363 5.785 1.00 3.43 N ATOM 457 CA LYS A 33 12.240 -3.306 6.788 1.00 23.12 C ATOM 458 C LYS A 33 12.445 -4.690 6.178 1.00 51.23 C ATOM 459 O LYS A 33 13.221 -5.496 6.692 1.00 24.34 O ATOM 460 CB LYS A 33 11.253 -3.391 7.954 1.00 5.52 C ATOM 461 CG LYS A 33 11.795 -2.819 9.252 1.00 65.21 C ATOM 462 CD LYS A 33 10.757 -1.963 9.960 1.00 13.40 C ATOM 463 CE LYS A 33 9.725 -2.819 10.677 1.00 70.20 C ATOM 464 NZ LYS A 33 9.513 -2.374 12.081 1.00 52.11 N ATOM 0 H LYS A 33 10.800 -2.045 5.932 1.00 3.43 H new ATOM 0 HA LYS A 33 13.200 -2.946 7.159 1.00 23.12 H new ATOM 0 HB2 LYS A 33 10.340 -2.860 7.686 1.00 5.52 H new ATOM 0 HB3 LYS A 33 10.980 -4.434 8.112 1.00 5.52 H new ATOM 0 HG2 LYS A 33 12.106 -3.632 9.908 1.00 65.21 H new ATOM 0 HG3 LYS A 33 12.682 -2.220 9.045 1.00 65.21 H new ATOM 0 HD2 LYS A 33 11.252 -1.309 10.678 1.00 13.40 H new ATOM 0 HD3 LYS A 33 10.258 -1.320 9.235 1.00 13.40 H new ATOM 0 HE2 LYS A 33 8.780 -2.777 10.136 1.00 70.20 H new ATOM 0 HE3 LYS A 33 10.049 -3.860 10.671 1.00 70.20 H new ATOM 0 HZ1 LYS A 33 8.803 -2.983 12.535 1.00 52.11 H new ATOM 0 HZ2 LYS A 33 10.409 -2.438 12.605 1.00 52.11 H new ATOM 0 HZ3 LYS A 33 9.179 -1.389 12.086 1.00 52.11 H new ATOM 474 N LYS A 34 11.745 -4.957 5.081 1.00 10.54 N ATOM 475 CA LYS A 34 11.851 -6.242 4.400 1.00 1.03 C ATOM 476 C LYS A 34 11.138 -6.205 3.053 1.00 44.13 C ATOM 477 O LYS A 34 10.550 -7.196 2.622 1.00 54.32 O ATOM 478 CB LYS A 34 11.262 -7.354 5.270 1.00 15.15 C ATOM 479 CG LYS A 34 11.717 -8.746 4.869 1.00 14.25 C ATOM 480 CD LYS A 34 12.873 -9.226 5.732 1.00 25.11 C ATOM 481 CE LYS A 34 13.755 -10.214 4.983 1.00 62.12 C ATOM 482 NZ LYS A 34 14.557 -11.056 5.913 1.00 52.21 N ATOM 0 H LYS A 34 11.098 -4.301 4.644 1.00 10.54 H new ATOM 0 HA LYS A 34 12.908 -6.446 4.226 1.00 1.03 H new ATOM 0 HB2 LYS A 34 11.539 -7.176 6.309 1.00 15.15 H new ATOM 0 HB3 LYS A 34 10.174 -7.307 5.217 1.00 15.15 H new ATOM 0 HG2 LYS A 34 10.883 -9.442 4.957 1.00 14.25 H new ATOM 0 HG3 LYS A 34 12.020 -8.743 3.822 1.00 14.25 H new ATOM 0 HD2 LYS A 34 13.471 -8.372 6.050 1.00 25.11 H new ATOM 0 HD3 LYS A 34 12.484 -9.696 6.635 1.00 25.11 H new ATOM 0 HE2 LYS A 34 13.133 -10.855 4.358 1.00 62.12 H new ATOM 0 HE3 LYS A 34 14.424 -9.670 4.316 1.00 62.12 H new ATOM 0 HZ1 LYS A 34 15.145 -11.716 5.365 1.00 52.21 H new ATOM 0 HZ2 LYS A 34 15.169 -10.447 6.492 1.00 52.21 H new ATOM 0 HZ3 LYS A 34 13.918 -11.594 6.533 1.00 52.21 H new ATOM 492 N GLY A 35 11.196 -5.053 2.389 1.00 33.35 N ATOM 493 CA GLY A 35 10.552 -4.908 1.097 1.00 30.32 C ATOM 494 C GLY A 35 11.137 -3.773 0.281 1.00 31.03 C ATOM 495 O GLY A 35 12.299 -3.825 -0.121 1.00 45.34 O ATOM 0 H GLY A 35 11.678 -4.218 2.724 1.00 33.35 H new ATOM 0 HA2 GLY A 35 10.649 -5.840 0.540 1.00 30.32 H new ATOM 0 HA3 GLY A 35 9.486 -4.734 1.243 1.00 30.32 H new ATOM 499 N TRP A 36 10.330 -2.747 0.037 1.00 5.45 N ATOM 500 CA TRP A 36 10.776 -1.594 -0.739 1.00 42.43 C ATOM 501 C TRP A 36 11.360 -2.031 -2.078 1.00 40.54 C ATOM 502 O TRP A 36 11.175 -3.171 -2.505 1.00 43.44 O ATOM 503 CB TRP A 36 11.815 -0.795 0.049 1.00 61.01 C ATOM 504 CG TRP A 36 12.340 0.395 -0.698 1.00 13.22 C ATOM 505 CD1 TRP A 36 13.285 0.393 -1.684 1.00 34.43 C ATOM 506 CD2 TRP A 36 11.950 1.761 -0.515 1.00 11.54 C ATOM 507 NE1 TRP A 36 13.506 1.674 -2.126 1.00 51.02 N ATOM 508 CE2 TRP A 36 12.700 2.532 -1.426 1.00 33.31 C ATOM 509 CE3 TRP A 36 11.042 2.407 0.326 1.00 72.03 C ATOM 510 CZ2 TRP A 36 12.566 3.915 -1.514 1.00 23.53 C ATOM 511 CZ3 TRP A 36 10.910 3.780 0.237 1.00 0.02 C ATOM 512 CH2 TRP A 36 11.669 4.521 -0.679 1.00 41.20 C ATOM 0 H TRP A 36 9.366 -2.689 0.364 1.00 5.45 H new ATOM 0 HA TRP A 36 9.910 -0.960 -0.932 1.00 42.43 H new ATOM 0 HB2 TRP A 36 11.371 -0.460 0.986 1.00 61.01 H new ATOM 0 HB3 TRP A 36 12.648 -1.450 0.307 1.00 61.01 H new ATOM 0 HD1 TRP A 36 13.785 -0.487 -2.061 1.00 34.43 H new ATOM 0 HE1 TRP A 36 14.164 1.943 -2.857 1.00 51.02 H new ATOM 0 HE3 TRP A 36 10.453 1.843 1.034 1.00 72.03 H new ATOM 0 HZ2 TRP A 36 13.150 4.489 -2.218 1.00 23.53 H new ATOM 0 HZ3 TRP A 36 10.211 4.290 0.883 1.00 0.02 H new ATOM 0 HH2 TRP A 36 11.543 5.593 -0.726 1.00 41.20 H new