USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=5 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 24:sc= 0.254 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.0464 (180deg=-0.312) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.68 K(o=-3.7,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= -0.004 (180deg=-0.0806) USER MOD Single : A 27 GLN : amide:sc= -0.892 X(o=-0.89,f=-0.95) 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 -3.321 -5.081 -4.340 1.00 54.51 N ATOM 61 CA SER A 5 -1.957 -4.729 -4.717 1.00 22.20 C ATOM 62 C SER A 5 -1.125 -4.386 -3.485 1.00 3.51 C ATOM 63 O SER A 5 -1.550 -4.608 -2.351 1.00 3.25 O ATOM 64 CB SER A 5 -1.963 -3.547 -5.689 1.00 53.04 C ATOM 65 OG SER A 5 -2.925 -3.733 -6.712 1.00 3.01 O ATOM 0 HA SER A 5 -1.507 -5.592 -5.209 1.00 22.20 H new ATOM 0 HB2 SER A 5 -2.178 -2.627 -5.146 1.00 53.04 H new ATOM 0 HB3 SER A 5 -0.974 -3.432 -6.132 1.00 53.04 H new ATOM 0 HG SER A 5 -3.620 -4.348 -6.399 1.00 3.01 H new ATOM 70 N LYS A 6 0.066 -3.841 -3.717 1.00 31.22 N ATOM 71 CA LYS A 6 0.960 -3.465 -2.629 1.00 73.21 C ATOM 72 C LYS A 6 2.068 -2.545 -3.129 1.00 41.34 C ATOM 73 O LYS A 6 1.986 -2.002 -4.229 1.00 24.13 O ATOM 74 CB LYS A 6 1.571 -4.714 -1.988 1.00 62.23 C ATOM 75 CG LYS A 6 2.616 -5.394 -2.855 1.00 63.42 C ATOM 76 CD LYS A 6 2.697 -6.883 -2.566 1.00 32.33 C ATOM 77 CE LYS A 6 3.939 -7.505 -3.186 1.00 14.13 C ATOM 78 NZ LYS A 6 3.598 -8.607 -4.128 1.00 63.42 N ATOM 0 H LYS A 6 0.433 -3.650 -4.649 1.00 31.22 H new ATOM 0 HA LYS A 6 0.376 -2.929 -1.881 1.00 73.21 H new ATOM 0 HB2 LYS A 6 2.025 -4.438 -1.036 1.00 62.23 H new ATOM 0 HB3 LYS A 6 0.775 -5.425 -1.768 1.00 62.23 H new ATOM 0 HG2 LYS A 6 2.374 -5.239 -3.907 1.00 63.42 H new ATOM 0 HG3 LYS A 6 3.589 -4.935 -2.681 1.00 63.42 H new ATOM 0 HD2 LYS A 6 2.707 -7.045 -1.488 1.00 32.33 H new ATOM 0 HD3 LYS A 6 1.808 -7.379 -2.955 1.00 32.33 H new ATOM 0 HE2 LYS A 6 4.504 -6.737 -3.715 1.00 14.13 H new ATOM 0 HE3 LYS A 6 4.585 -7.889 -2.397 1.00 14.13 H new ATOM 0 HZ1 LYS A 6 4.472 -9.004 -4.529 1.00 63.42 H new ATOM 0 HZ2 LYS A 6 3.081 -9.352 -3.618 1.00 63.42 H new ATOM 0 HZ3 LYS A 6 3.003 -8.236 -4.896 1.00 63.42 H new ATOM 88 N GLU A 7 3.104 -2.374 -2.313 1.00 33.11 N ATOM 89 CA GLU A 7 4.228 -1.519 -2.674 1.00 23.52 C ATOM 90 C GLU A 7 3.807 -0.053 -2.712 1.00 31.42 C ATOM 91 O GLU A 7 2.821 0.337 -2.086 1.00 64.02 O ATOM 92 CB GLU A 7 4.797 -1.934 -4.033 1.00 64.14 C ATOM 93 CG GLU A 7 6.315 -1.940 -4.081 1.00 71.02 C ATOM 94 CD GLU A 7 6.854 -1.923 -5.498 1.00 65.24 C ATOM 95 OE1 GLU A 7 6.192 -2.494 -6.391 1.00 73.14 O ATOM 96 OE2 GLU A 7 7.936 -1.340 -5.715 1.00 43.20 O ATOM 0 H GLU A 7 3.188 -2.816 -1.398 1.00 33.11 H new ATOM 0 HA GLU A 7 5.000 -1.637 -1.914 1.00 23.52 H new ATOM 0 HB2 GLU A 7 4.430 -2.930 -4.282 1.00 64.14 H new ATOM 0 HB3 GLU A 7 4.420 -1.255 -4.798 1.00 64.14 H new ATOM 0 HG2 GLU A 7 6.695 -1.073 -3.541 1.00 71.02 H new ATOM 0 HG3 GLU A 7 6.688 -2.825 -3.565 1.00 71.02 H new ATOM 101 N TYR A 8 4.560 0.754 -3.451 1.00 3.23 N ATOM 102 CA TYR A 8 4.267 2.177 -3.569 1.00 2.14 C ATOM 103 C TYR A 8 2.810 2.403 -3.965 1.00 1.33 C ATOM 104 O TYR A 8 2.258 3.480 -3.748 1.00 1.01 O ATOM 105 CB TYR A 8 5.193 2.826 -4.600 1.00 34.22 C ATOM 106 CG TYR A 8 5.135 2.174 -5.962 1.00 20.41 C ATOM 107 CD1 TYR A 8 4.199 2.576 -6.907 1.00 72.22 C ATOM 108 CD2 TYR A 8 6.014 1.154 -6.305 1.00 34.00 C ATOM 109 CE1 TYR A 8 4.140 1.982 -8.153 1.00 3.42 C ATOM 110 CE2 TYR A 8 5.965 0.556 -7.549 1.00 54.34 C ATOM 111 CZ TYR A 8 5.026 0.973 -8.469 1.00 5.24 C ATOM 112 OH TYR A 8 4.972 0.379 -9.710 1.00 12.43 O ATOM 0 H TYR A 8 5.378 0.447 -3.977 1.00 3.23 H new ATOM 0 HA TYR A 8 4.436 2.638 -2.596 1.00 2.14 H new ATOM 0 HB2 TYR A 8 4.930 3.879 -4.699 1.00 34.22 H new ATOM 0 HB3 TYR A 8 6.218 2.786 -4.231 1.00 34.22 H new ATOM 0 HD1 TYR A 8 3.505 3.367 -6.663 1.00 72.22 H new ATOM 0 HD2 TYR A 8 6.749 0.823 -5.586 1.00 34.00 H new ATOM 0 HE1 TYR A 8 3.405 2.306 -8.875 1.00 3.42 H new ATOM 0 HE2 TYR A 8 6.658 -0.234 -7.800 1.00 54.34 H new ATOM 0 HH TYR A 8 5.664 -0.312 -9.772 1.00 12.43 H new ATOM 121 N GLU A 9 2.196 1.377 -4.546 1.00 10.23 N ATOM 122 CA GLU A 9 0.805 1.462 -4.972 1.00 62.11 C ATOM 123 C GLU A 9 -0.054 2.121 -3.897 1.00 53.44 C ATOM 124 O GLU A 9 0.120 1.868 -2.705 1.00 51.35 O ATOM 125 CB GLU A 9 0.260 0.070 -5.292 1.00 31.54 C ATOM 126 CG GLU A 9 -1.095 0.089 -5.982 1.00 22.03 C ATOM 127 CD GLU A 9 -0.992 -0.151 -7.476 1.00 70.32 C ATOM 128 OE1 GLU A 9 -0.833 0.836 -8.225 1.00 20.25 O ATOM 129 OE2 GLU A 9 -1.071 -1.324 -7.895 1.00 0.44 O ATOM 0 H GLU A 9 2.640 0.478 -4.732 1.00 10.23 H new ATOM 0 HA GLU A 9 0.765 2.076 -5.872 1.00 62.11 H new ATOM 0 HB2 GLU A 9 0.974 -0.453 -5.928 1.00 31.54 H new ATOM 0 HB3 GLU A 9 0.179 -0.501 -4.367 1.00 31.54 H new ATOM 0 HG2 GLU A 9 -1.735 -0.674 -5.539 1.00 22.03 H new ATOM 0 HG3 GLU A 9 -1.576 1.051 -5.805 1.00 22.03 H new ATOM 134 N THR A 10 -0.982 2.970 -4.327 1.00 71.44 N ATOM 135 CA THR A 10 -1.867 3.668 -3.403 1.00 73.04 C ATOM 136 C THR A 10 -2.500 2.699 -2.410 1.00 72.44 C ATOM 137 O THR A 10 -2.815 1.559 -2.754 1.00 12.03 O ATOM 138 CB THR A 10 -2.984 4.419 -4.152 1.00 12.45 C ATOM 139 OG1 THR A 10 -3.858 3.484 -4.795 1.00 13.31 O ATOM 140 CG2 THR A 10 -2.398 5.367 -5.187 1.00 11.54 C ATOM 0 H THR A 10 -1.140 3.191 -5.310 1.00 71.44 H new ATOM 0 HA THR A 10 -1.254 4.389 -2.863 1.00 73.04 H new ATOM 0 HB THR A 10 -3.549 5.003 -3.426 1.00 12.45 H new ATOM 0 HG1 THR A 10 -4.566 3.970 -5.267 1.00 13.31 H new ATOM 0 HG21 THR A 10 -3.205 5.886 -5.703 1.00 11.54 H new ATOM 0 HG22 THR A 10 -1.757 6.096 -4.691 1.00 11.54 H new ATOM 0 HG23 THR A 10 -1.811 4.799 -5.909 1.00 11.54 H new ATOM 148 N CYS A 11 -2.686 3.158 -1.177 1.00 44.21 N ATOM 149 CA CYS A 11 -3.282 2.333 -0.134 1.00 44.20 C ATOM 150 C CYS A 11 -4.453 3.054 0.528 1.00 3.13 C ATOM 151 O CYS A 11 -4.515 3.165 1.752 1.00 65.53 O ATOM 152 CB CYS A 11 -2.233 1.968 0.918 1.00 41.21 C ATOM 153 SG CYS A 11 -1.427 3.405 1.694 1.00 52.22 S ATOM 0 H CYS A 11 -2.432 4.099 -0.876 1.00 44.21 H new ATOM 0 HA CYS A 11 -3.656 1.420 -0.597 1.00 44.20 H new ATOM 0 HB2 CYS A 11 -2.707 1.367 1.695 1.00 41.21 H new ATOM 0 HB3 CYS A 11 -1.470 1.344 0.453 1.00 41.21 H new ATOM 157 N VAL A 12 -5.379 3.542 -0.291 1.00 23.11 N ATOM 158 CA VAL A 12 -6.549 4.251 0.214 1.00 31.31 C ATOM 159 C VAL A 12 -7.353 3.375 1.167 1.00 50.11 C ATOM 160 O VAL A 12 -6.963 2.247 1.470 1.00 3.14 O ATOM 161 CB VAL A 12 -7.464 4.715 -0.936 1.00 31.01 C ATOM 162 CG1 VAL A 12 -6.764 5.767 -1.783 1.00 24.42 C ATOM 163 CG2 VAL A 12 -7.890 3.529 -1.787 1.00 62.10 C ATOM 0 H VAL A 12 -5.342 3.459 -1.307 1.00 23.11 H new ATOM 0 HA VAL A 12 -6.182 5.125 0.751 1.00 31.31 H new ATOM 0 HB VAL A 12 -8.359 5.166 -0.508 1.00 31.01 H new ATOM 0 HG11 VAL A 12 -7.425 6.083 -2.590 1.00 24.42 H new ATOM 0 HG12 VAL A 12 -6.513 6.627 -1.162 1.00 24.42 H new ATOM 0 HG13 VAL A 12 -5.851 5.346 -2.205 1.00 24.42 H new ATOM 0 HG21 VAL A 12 -8.536 3.874 -2.595 1.00 62.10 H new ATOM 0 HG22 VAL A 12 -7.007 3.048 -2.208 1.00 62.10 H new ATOM 0 HG23 VAL A 12 -8.433 2.814 -1.169 1.00 62.10 H new ATOM 173 N ARG A 13 -8.479 3.901 1.638 1.00 32.54 N ATOM 174 CA ARG A 13 -9.339 3.166 2.558 1.00 61.54 C ATOM 175 C ARG A 13 -9.718 1.806 1.981 1.00 24.24 C ATOM 176 O ARG A 13 -9.444 0.758 2.566 1.00 21.25 O ATOM 177 CB ARG A 13 -10.604 3.973 2.861 1.00 24.03 C ATOM 178 CG ARG A 13 -10.649 4.526 4.275 1.00 52.34 C ATOM 179 CD ARG A 13 -11.703 5.613 4.415 1.00 45.51 C ATOM 180 NE ARG A 13 -13.042 5.059 4.588 1.00 72.20 N ATOM 181 CZ ARG A 13 -13.488 4.561 5.736 1.00 73.32 C ATOM 182 NH1 ARG A 13 -12.706 4.549 6.806 1.00 34.31 N ATOM 183 NH2 ARG A 13 -14.720 4.073 5.815 1.00 43.23 N ATOM 0 H ARG A 13 -8.817 4.833 1.398 1.00 32.54 H new ATOM 0 HA ARG A 13 -8.786 3.007 3.484 1.00 61.54 H new ATOM 0 HB2 ARG A 13 -10.675 4.800 2.154 1.00 24.03 H new ATOM 0 HB3 ARG A 13 -11.476 3.340 2.700 1.00 24.03 H new ATOM 0 HG2 ARG A 13 -10.862 3.719 4.976 1.00 52.34 H new ATOM 0 HG3 ARG A 13 -9.672 4.929 4.540 1.00 52.34 H new ATOM 0 HD2 ARG A 13 -11.460 6.246 5.269 1.00 45.51 H new ATOM 0 HD3 ARG A 13 -11.686 6.250 3.531 1.00 45.51 H new ATOM 0 HE ARG A 13 -13.669 5.054 3.784 1.00 72.20 H new ATOM 0 HH11 ARG A 13 -11.759 4.923 6.750 1.00 34.31 H new ATOM 0 HH12 ARG A 13 -13.052 4.166 7.686 1.00 34.31 H new ATOM 0 HH21 ARG A 13 -15.325 4.080 4.994 1.00 43.23 H new ATOM 0 HH22 ARG A 13 -15.062 3.691 6.697 1.00 43.23 H new ATOM 194 N PRO A 14 -10.362 1.820 0.804 1.00 32.34 N ATOM 195 CA PRO A 14 -10.791 0.595 0.121 1.00 62.11 C ATOM 196 C PRO A 14 -9.614 -0.208 -0.422 1.00 20.00 C ATOM 197 O PRO A 14 -9.786 -1.327 -0.906 1.00 51.11 O ATOM 198 CB PRO A 14 -11.659 1.115 -1.028 1.00 41.24 C ATOM 199 CG PRO A 14 -11.159 2.495 -1.285 1.00 73.33 C ATOM 200 CD PRO A 14 -10.720 3.032 0.049 1.00 73.33 C ATOM 0 HA PRO A 14 -11.313 -0.085 0.794 1.00 62.11 H new ATOM 0 HB2 PRO A 14 -11.561 0.487 -1.914 1.00 41.24 H new ATOM 0 HB3 PRO A 14 -12.714 1.120 -0.756 1.00 41.24 H new ATOM 0 HG2 PRO A 14 -10.330 2.484 -1.993 1.00 73.33 H new ATOM 0 HG3 PRO A 14 -11.941 3.119 -1.719 1.00 73.33 H new ATOM 0 HD2 PRO A 14 -9.871 3.709 -0.050 1.00 73.33 H new ATOM 0 HD3 PRO A 14 -11.517 3.590 0.540 1.00 73.33 H new ATOM 205 N ARG A 15 -8.420 0.369 -0.338 1.00 31.01 N ATOM 206 CA ARG A 15 -7.215 -0.294 -0.822 1.00 52.13 C ATOM 207 C ARG A 15 -6.308 -0.688 0.340 1.00 52.54 C ATOM 208 O ARG A 15 -5.085 -0.573 0.254 1.00 23.33 O ATOM 209 CB ARG A 15 -6.458 0.619 -1.787 1.00 21.33 C ATOM 210 CG ARG A 15 -5.466 -0.119 -2.672 1.00 53.41 C ATOM 211 CD ARG A 15 -6.166 -1.115 -3.583 1.00 64.32 C ATOM 212 NE ARG A 15 -5.908 -0.840 -4.995 1.00 35.20 N ATOM 213 CZ ARG A 15 -6.384 -1.583 -5.987 1.00 35.53 C ATOM 214 NH1 ARG A 15 -7.140 -2.641 -5.724 1.00 61.14 N ATOM 215 NH2 ARG A 15 -6.105 -1.270 -7.245 1.00 30.22 N ATOM 0 H ARG A 15 -8.261 1.294 0.061 1.00 31.01 H new ATOM 0 HA ARG A 15 -7.515 -1.199 -1.350 1.00 52.13 H new ATOM 0 HB2 ARG A 15 -7.176 1.142 -2.418 1.00 21.33 H new ATOM 0 HB3 ARG A 15 -5.926 1.378 -1.214 1.00 21.33 H new ATOM 0 HG2 ARG A 15 -4.910 0.599 -3.275 1.00 53.41 H new ATOM 0 HG3 ARG A 15 -4.740 -0.642 -2.049 1.00 53.41 H new ATOM 0 HD2 ARG A 15 -5.831 -2.124 -3.343 1.00 64.32 H new ATOM 0 HD3 ARG A 15 -7.240 -1.083 -3.398 1.00 64.32 H new ATOM 0 HE ARG A 15 -5.331 -0.033 -5.231 1.00 35.20 H new ATOM 0 HH11 ARG A 15 -7.357 -2.885 -4.758 1.00 61.14 H new ATOM 0 HH12 ARG A 15 -7.504 -3.210 -6.488 1.00 61.14 H new ATOM 0 HH21 ARG A 15 -5.524 -0.458 -7.452 1.00 30.22 H new ATOM 0 HH22 ARG A 15 -6.471 -1.842 -8.006 1.00 30.22 H new ATOM 226 N LYS A 16 -6.914 -1.152 1.427 1.00 60.21 N ATOM 227 CA LYS A 16 -6.163 -1.564 2.607 1.00 5.33 C ATOM 228 C LYS A 16 -5.053 -2.541 2.232 1.00 24.31 C ATOM 229 O LYS A 16 -5.319 -3.645 1.756 1.00 24.13 O ATOM 230 CB LYS A 16 -7.097 -2.207 3.634 1.00 31.31 C ATOM 231 CG LYS A 16 -6.842 -1.749 5.060 1.00 1.11 C ATOM 232 CD LYS A 16 -5.533 -2.303 5.597 1.00 4.11 C ATOM 233 CE LYS A 16 -4.495 -1.204 5.775 1.00 72.31 C ATOM 234 NZ LYS A 16 -4.910 -0.213 6.806 1.00 43.45 N ATOM 0 H LYS A 16 -7.925 -1.252 1.516 1.00 60.21 H new ATOM 0 HA LYS A 16 -5.709 -0.675 3.045 1.00 5.33 H new ATOM 0 HB2 LYS A 16 -8.129 -1.979 3.367 1.00 31.31 H new ATOM 0 HB3 LYS A 16 -6.987 -3.290 3.584 1.00 31.31 H new ATOM 0 HG2 LYS A 16 -6.819 -0.660 5.095 1.00 1.11 H new ATOM 0 HG3 LYS A 16 -7.664 -2.071 5.699 1.00 1.11 H new ATOM 0 HD2 LYS A 16 -5.710 -2.796 6.553 1.00 4.11 H new ATOM 0 HD3 LYS A 16 -5.149 -3.060 4.914 1.00 4.11 H new ATOM 0 HE2 LYS A 16 -3.541 -1.648 6.060 1.00 72.31 H new ATOM 0 HE3 LYS A 16 -4.338 -0.695 4.824 1.00 72.31 H new ATOM 0 HZ1 LYS A 16 -4.066 0.235 7.216 1.00 43.45 H new ATOM 0 HZ2 LYS A 16 -5.509 0.515 6.367 1.00 43.45 H new ATOM 0 HZ3 LYS A 16 -5.445 -0.696 7.556 1.00 43.45 H new ATOM 244 N CYS A 17 -3.809 -2.128 2.450 1.00 23.32 N ATOM 245 CA CYS A 17 -2.658 -2.967 2.135 1.00 74.44 C ATOM 246 C CYS A 17 -2.811 -4.354 2.754 1.00 64.03 C ATOM 247 O CYS A 17 -2.817 -4.502 3.974 1.00 55.44 O ATOM 248 CB CYS A 17 -1.371 -2.311 2.638 1.00 22.54 C ATOM 249 SG CYS A 17 -0.357 -1.561 1.324 1.00 2.00 S ATOM 0 H CYS A 17 -3.572 -1.217 2.844 1.00 23.32 H new ATOM 0 HA CYS A 17 -2.603 -3.076 1.052 1.00 74.44 H new ATOM 0 HB2 CYS A 17 -1.628 -1.543 3.367 1.00 22.54 H new ATOM 0 HB3 CYS A 17 -0.775 -3.059 3.160 1.00 22.54 H new ATOM 253 N GLN A 18 -2.936 -5.366 1.900 1.00 41.52 N ATOM 254 CA GLN A 18 -3.088 -6.740 2.363 1.00 22.11 C ATOM 255 C GLN A 18 -1.872 -7.182 3.168 1.00 53.30 C ATOM 256 O GLN A 18 -1.972 -7.558 4.337 1.00 43.54 O ATOM 257 CB GLN A 18 -3.298 -7.680 1.174 1.00 13.01 C ATOM 258 CG GLN A 18 -4.602 -8.458 1.236 1.00 51.41 C ATOM 259 CD GLN A 18 -4.426 -9.847 1.815 1.00 33.13 C ATOM 260 OE1 GLN A 18 -3.677 -10.665 1.281 1.00 25.24 O ATOM 261 NE2 GLN A 18 -5.117 -10.123 2.916 1.00 61.51 N ATOM 0 H GLN A 18 -2.935 -5.260 0.886 1.00 41.52 H new ATOM 0 HA GLN A 18 -3.963 -6.784 3.011 1.00 22.11 H new ATOM 0 HB2 GLN A 18 -3.276 -7.098 0.253 1.00 13.01 H new ATOM 0 HB3 GLN A 18 -2.467 -8.384 1.127 1.00 13.01 H new ATOM 0 HG2 GLN A 18 -5.322 -7.905 1.840 1.00 51.41 H new ATOM 0 HG3 GLN A 18 -5.021 -8.537 0.233 1.00 51.41 H new ATOM 0 HE21 GLN A 18 -5.727 -9.416 3.326 1.00 61.51 H new ATOM 0 HE22 GLN A 18 -5.038 -11.042 3.351 1.00 61.51 H new ATOM 268 N PRO A 19 -0.692 -7.139 2.531 1.00 12.22 N ATOM 269 CA PRO A 19 0.568 -7.531 3.169 1.00 32.30 C ATOM 270 C PRO A 19 1.003 -6.545 4.247 1.00 35.34 C ATOM 271 O PRO A 19 0.434 -5.464 4.401 1.00 20.32 O ATOM 272 CB PRO A 19 1.567 -7.533 2.010 1.00 13.23 C ATOM 273 CG PRO A 19 0.997 -6.582 1.016 1.00 41.34 C ATOM 274 CD PRO A 19 -0.497 -6.703 1.138 1.00 1.02 C ATOM 0 HA PRO A 19 0.485 -8.491 3.679 1.00 32.30 H new ATOM 0 HB2 PRO A 19 2.556 -7.215 2.340 1.00 13.23 H new ATOM 0 HB3 PRO A 19 1.678 -8.531 1.585 1.00 13.23 H new ATOM 0 HG2 PRO A 19 1.324 -5.562 1.219 1.00 41.34 H new ATOM 0 HG3 PRO A 19 1.327 -6.828 0.007 1.00 41.34 H new ATOM 0 HD2 PRO A 19 -0.994 -5.753 0.941 1.00 1.02 H new ATOM 0 HD3 PRO A 19 -0.901 -7.427 0.430 1.00 1.02 H new ATOM 279 N PRO A 20 2.037 -6.923 5.013 1.00 15.34 N ATOM 280 CA PRO A 20 2.573 -6.085 6.090 1.00 52.22 C ATOM 281 C PRO A 20 3.291 -4.848 5.561 1.00 24.45 C ATOM 282 O PRO A 20 4.521 -4.802 5.519 1.00 15.22 O ATOM 283 CB PRO A 20 3.560 -7.012 6.804 1.00 65.23 C ATOM 284 CG PRO A 20 3.967 -8.002 5.768 1.00 43.02 C ATOM 285 CD PRO A 20 2.764 -8.198 4.887 1.00 1.10 C ATOM 0 HA PRO A 20 1.784 -5.700 6.737 1.00 52.22 H new ATOM 0 HB2 PRO A 20 4.420 -6.459 7.182 1.00 65.23 H new ATOM 0 HB3 PRO A 20 3.095 -7.502 7.659 1.00 65.23 H new ATOM 0 HG2 PRO A 20 4.817 -7.637 5.192 1.00 43.02 H new ATOM 0 HG3 PRO A 20 4.273 -8.943 6.226 1.00 43.02 H new ATOM 0 HD2 PRO A 20 3.050 -8.397 3.854 1.00 1.10 H new ATOM 0 HD3 PRO A 20 2.157 -9.041 5.217 1.00 1.10 H new ATOM 290 N LEU A 21 2.516 -3.848 5.155 1.00 54.32 N ATOM 291 CA LEU A 21 3.079 -2.610 4.627 1.00 55.14 C ATOM 292 C LEU A 21 2.784 -1.438 5.558 1.00 61.21 C ATOM 293 O LEU A 21 2.194 -1.611 6.625 1.00 14.22 O ATOM 294 CB LEU A 21 2.516 -2.324 3.235 1.00 65.22 C ATOM 295 CG LEU A 21 3.212 -3.030 2.070 1.00 51.24 C ATOM 296 CD1 LEU A 21 4.555 -2.379 1.779 1.00 44.51 C ATOM 297 CD2 LEU A 21 3.390 -4.510 2.374 1.00 71.31 C ATOM 0 H LEU A 21 1.497 -3.870 5.181 1.00 54.32 H new ATOM 0 HA LEU A 21 4.160 -2.732 4.557 1.00 55.14 H new ATOM 0 HB2 LEU A 21 1.463 -2.605 3.226 1.00 65.22 H new ATOM 0 HB3 LEU A 21 2.561 -1.249 3.061 1.00 65.22 H new ATOM 0 HG LEU A 21 2.585 -2.934 1.184 1.00 51.24 H new ATOM 0 HD11 LEU A 21 5.036 -2.894 0.948 1.00 44.51 H new ATOM 0 HD12 LEU A 21 4.403 -1.332 1.518 1.00 44.51 H new ATOM 0 HD13 LEU A 21 5.190 -2.444 2.663 1.00 44.51 H new ATOM 0 HD21 LEU A 21 3.887 -4.997 1.535 1.00 71.31 H new ATOM 0 HD22 LEU A 21 3.997 -4.627 3.272 1.00 71.31 H new ATOM 0 HD23 LEU A 21 2.414 -4.969 2.534 1.00 71.31 H new ATOM 308 N LYS A 22 3.196 -0.244 5.146 1.00 53.11 N ATOM 309 CA LYS A 22 2.974 0.959 5.940 1.00 14.32 C ATOM 310 C LYS A 22 2.851 2.187 5.045 1.00 34.23 C ATOM 311 O LYS A 22 3.765 2.509 4.285 1.00 31.53 O ATOM 312 CB LYS A 22 4.118 1.154 6.938 1.00 53.22 C ATOM 313 CG LYS A 22 4.132 0.129 8.057 1.00 34.51 C ATOM 314 CD LYS A 22 5.211 0.434 9.081 1.00 14.41 C ATOM 315 CE LYS A 22 4.646 0.472 10.493 1.00 50.51 C ATOM 316 NZ LYS A 22 5.386 1.429 11.362 1.00 64.24 N ATOM 0 H LYS A 22 3.686 -0.083 4.266 1.00 53.11 H new ATOM 0 HA LYS A 22 2.039 0.836 6.487 1.00 14.32 H new ATOM 0 HB2 LYS A 22 5.067 1.108 6.403 1.00 53.22 H new ATOM 0 HB3 LYS A 22 4.044 2.151 7.372 1.00 53.22 H new ATOM 0 HG2 LYS A 22 3.159 0.112 8.547 1.00 34.51 H new ATOM 0 HG3 LYS A 22 4.296 -0.864 7.639 1.00 34.51 H new ATOM 0 HD2 LYS A 22 5.994 -0.322 9.022 1.00 14.41 H new ATOM 0 HD3 LYS A 22 5.675 1.392 8.848 1.00 14.41 H new ATOM 0 HE2 LYS A 22 3.594 0.755 10.456 1.00 50.51 H new ATOM 0 HE3 LYS A 22 4.693 -0.526 10.930 1.00 50.51 H new ATOM 0 HZ1 LYS A 22 4.970 1.425 12.315 1.00 64.24 H new ATOM 0 HZ2 LYS A 22 6.385 1.145 11.419 1.00 64.24 H new ATOM 0 HZ3 LYS A 22 5.320 2.386 10.959 1.00 64.24 H new ATOM 326 N CYS A 23 1.716 2.871 5.139 1.00 71.14 N ATOM 327 CA CYS A 23 1.472 4.065 4.339 1.00 33.44 C ATOM 328 C CYS A 23 2.234 5.261 4.901 1.00 12.32 C ATOM 329 O CYS A 23 3.046 5.119 5.815 1.00 0.21 O ATOM 330 CB CYS A 23 -0.025 4.376 4.291 1.00 61.14 C ATOM 331 SG CYS A 23 -1.040 3.042 3.579 1.00 74.40 S ATOM 0 H CYS A 23 0.949 2.618 5.762 1.00 71.14 H new ATOM 0 HA CYS A 23 1.828 3.873 3.327 1.00 33.44 H new ATOM 0 HB2 CYS A 23 -0.375 4.583 5.302 1.00 61.14 H new ATOM 0 HB3 CYS A 23 -0.178 5.284 3.708 1.00 61.14 H new ATOM 335 N ASN A 24 1.967 6.439 4.347 1.00 21.21 N ATOM 336 CA ASN A 24 2.627 7.661 4.793 1.00 0.30 C ATOM 337 C ASN A 24 1.609 8.767 5.048 1.00 55.24 C ATOM 338 O ASN A 24 1.524 9.305 6.154 1.00 62.33 O ATOM 339 CB ASN A 24 3.647 8.123 3.751 1.00 3.21 C ATOM 340 CG ASN A 24 3.110 8.030 2.335 1.00 13.34 C ATOM 341 OD1 ASN A 24 2.823 6.941 1.839 1.00 60.30 O ATOM 342 ND2 ASN A 24 2.974 9.176 1.678 1.00 12.33 N ATOM 0 H ASN A 24 1.298 6.574 3.589 1.00 21.21 H new ATOM 0 HA ASN A 24 3.144 7.445 5.728 1.00 0.30 H new ATOM 0 HB2 ASN A 24 3.935 9.153 3.960 1.00 3.21 H new ATOM 0 HB3 ASN A 24 4.549 7.516 3.835 1.00 3.21 H new ATOM 0 HD21 ASN A 24 2.619 9.177 0.722 1.00 12.33 H new ATOM 0 HD22 ASN A 24 3.225 10.056 2.130 1.00 12.33 H new ATOM 348 N LYS A 25 0.837 9.103 4.021 1.00 1.20 N ATOM 349 CA LYS A 25 -0.178 10.144 4.133 1.00 60.32 C ATOM 350 C LYS A 25 -0.907 10.339 2.808 1.00 4.33 C ATOM 351 O LYS A 25 -2.122 10.528 2.779 1.00 63.45 O ATOM 352 CB LYS A 25 0.461 11.462 4.575 1.00 44.55 C ATOM 353 CG LYS A 25 -0.462 12.661 4.439 1.00 43.24 C ATOM 354 CD LYS A 25 -0.095 13.514 3.235 1.00 62.34 C ATOM 355 CE LYS A 25 0.746 14.715 3.639 1.00 63.33 C ATOM 356 NZ LYS A 25 1.982 14.310 4.364 1.00 24.44 N ATOM 0 H LYS A 25 0.895 8.669 3.100 1.00 1.20 H new ATOM 0 HA LYS A 25 -0.904 9.829 4.883 1.00 60.32 H new ATOM 0 HB2 LYS A 25 0.776 11.373 5.615 1.00 44.55 H new ATOM 0 HB3 LYS A 25 1.360 11.637 3.983 1.00 44.55 H new ATOM 0 HG2 LYS A 25 -1.493 12.319 4.343 1.00 43.24 H new ATOM 0 HG3 LYS A 25 -0.410 13.266 5.344 1.00 43.24 H new ATOM 0 HD2 LYS A 25 0.455 12.910 2.513 1.00 62.34 H new ATOM 0 HD3 LYS A 25 -1.004 13.855 2.739 1.00 62.34 H new ATOM 0 HE2 LYS A 25 1.017 15.284 2.750 1.00 63.33 H new ATOM 0 HE3 LYS A 25 0.154 15.376 4.272 1.00 63.33 H new ATOM 0 HZ1 LYS A 25 2.592 15.141 4.502 1.00 24.44 H new ATOM 0 HZ2 LYS A 25 1.726 13.910 5.290 1.00 24.44 H new ATOM 0 HZ3 LYS A 25 2.492 13.595 3.807 1.00 24.44 H new ATOM 366 N ALA A 26 -0.156 10.289 1.712 1.00 64.01 N ATOM 367 CA ALA A 26 -0.732 10.457 0.383 1.00 73.33 C ATOM 368 C ALA A 26 -1.104 9.110 -0.227 1.00 5.42 C ATOM 369 O ALA A 26 -1.292 8.999 -1.439 1.00 32.43 O ATOM 370 CB ALA A 26 0.239 11.199 -0.523 1.00 51.40 C ATOM 0 H ALA A 26 0.852 10.134 1.718 1.00 64.01 H new ATOM 0 HA ALA A 26 -1.643 11.047 0.480 1.00 73.33 H new ATOM 0 HB1 ALA A 26 -0.204 11.317 -1.512 1.00 51.40 H new ATOM 0 HB2 ALA A 26 0.452 12.181 -0.101 1.00 51.40 H new ATOM 0 HB3 ALA A 26 1.166 10.631 -0.606 1.00 51.40 H new ATOM 376 N GLN A 27 -1.207 8.090 0.618 1.00 73.12 N ATOM 377 CA GLN A 27 -1.555 6.750 0.160 1.00 11.13 C ATOM 378 C GLN A 27 -0.482 6.198 -0.772 1.00 50.22 C ATOM 379 O GLN A 27 -0.560 6.362 -1.990 1.00 13.40 O ATOM 380 CB GLN A 27 -2.907 6.768 -0.554 1.00 74.52 C ATOM 381 CG GLN A 27 -3.951 7.629 0.140 1.00 34.34 C ATOM 382 CD GLN A 27 -4.215 8.929 -0.592 1.00 75.30 C ATOM 383 OE1 GLN A 27 -4.516 8.933 -1.785 1.00 4.33 O ATOM 384 NE2 GLN A 27 -4.105 10.042 0.123 1.00 43.54 N ATOM 0 H GLN A 27 -1.054 8.166 1.624 1.00 73.12 H new ATOM 0 HA GLN A 27 -1.621 6.100 1.033 1.00 11.13 H new ATOM 0 HB2 GLN A 27 -2.766 7.132 -1.572 1.00 74.52 H new ATOM 0 HB3 GLN A 27 -3.282 5.747 -0.630 1.00 74.52 H new ATOM 0 HG2 GLN A 27 -4.882 7.068 0.224 1.00 34.34 H new ATOM 0 HG3 GLN A 27 -3.619 7.849 1.155 1.00 34.34 H new ATOM 0 HE21 GLN A 27 -3.853 9.991 1.110 1.00 43.54 H new ATOM 0 HE22 GLN A 27 -4.273 10.948 -0.315 1.00 43.54 H new ATOM 391 N ILE A 28 0.519 5.544 -0.192 1.00 52.41 N ATOM 392 CA ILE A 28 1.607 4.968 -0.972 1.00 15.32 C ATOM 393 C ILE A 28 1.933 3.554 -0.500 1.00 65.01 C ATOM 394 O ILE A 28 2.142 2.650 -1.310 1.00 4.24 O ATOM 395 CB ILE A 28 2.881 5.830 -0.885 1.00 64.31 C ATOM 396 CG1 ILE A 28 2.526 7.314 -1.003 1.00 64.20 C ATOM 397 CG2 ILE A 28 3.868 5.428 -1.971 1.00 64.22 C ATOM 398 CD1 ILE A 28 1.955 7.693 -2.352 1.00 42.22 C ATOM 0 H ILE A 28 0.599 5.400 0.815 1.00 52.41 H new ATOM 0 HA ILE A 28 1.269 4.936 -2.008 1.00 15.32 H new ATOM 0 HB ILE A 28 3.350 5.663 0.084 1.00 64.31 H new ATOM 0 HG12 ILE A 28 1.804 7.569 -0.227 1.00 64.20 H new ATOM 0 HG13 ILE A 28 3.420 7.909 -0.815 1.00 64.20 H new ATOM 0 HG21 ILE A 28 4.763 6.046 -1.896 1.00 64.22 H new ATOM 0 HG22 ILE A 28 4.140 4.380 -1.846 1.00 64.22 H new ATOM 0 HG23 ILE A 28 3.410 5.570 -2.950 1.00 64.22 H new ATOM 0 HD11 ILE A 28 1.727 8.759 -2.364 1.00 42.22 H new ATOM 0 HD12 ILE A 28 2.683 7.469 -3.131 1.00 42.22 H new ATOM 0 HD13 ILE A 28 1.043 7.124 -2.534 1.00 42.22 H new ATOM 409 N CYS A 29 1.971 3.368 0.815 1.00 45.44 N ATOM 410 CA CYS A 29 2.269 2.065 1.396 1.00 64.21 C ATOM 411 C CYS A 29 3.712 1.661 1.114 1.00 64.21 C ATOM 412 O CYS A 29 4.168 1.703 -0.029 1.00 64.23 O ATOM 413 CB CYS A 29 1.313 1.007 0.842 1.00 31.40 C ATOM 414 SG CYS A 29 0.366 0.119 2.120 1.00 62.42 S ATOM 0 H CYS A 29 1.799 4.105 1.499 1.00 45.44 H new ATOM 0 HA CYS A 29 2.135 2.136 2.475 1.00 64.21 H new ATOM 0 HB2 CYS A 29 0.615 1.487 0.156 1.00 31.40 H new ATOM 0 HB3 CYS A 29 1.885 0.284 0.261 1.00 31.40 H new ATOM 418 N VAL A 30 4.427 1.268 2.163 1.00 12.31 N ATOM 419 CA VAL A 30 5.818 0.854 2.028 1.00 14.40 C ATOM 420 C VAL A 30 6.299 0.127 3.279 1.00 53.25 C ATOM 421 O VAL A 30 5.564 0.004 4.260 1.00 24.45 O ATOM 422 CB VAL A 30 6.739 2.060 1.762 1.00 13.44 C ATOM 423 CG1 VAL A 30 7.000 2.214 0.272 1.00 40.21 C ATOM 424 CG2 VAL A 30 6.134 3.330 2.341 1.00 21.12 C ATOM 0 H VAL A 30 4.066 1.228 3.116 1.00 12.31 H new ATOM 0 HA VAL A 30 5.865 0.175 1.176 1.00 14.40 H new ATOM 0 HB VAL A 30 7.694 1.882 2.257 1.00 13.44 H new ATOM 0 HG11 VAL A 30 7.652 3.071 0.104 1.00 40.21 H new ATOM 0 HG12 VAL A 30 7.480 1.312 -0.108 1.00 40.21 H new ATOM 0 HG13 VAL A 30 6.055 2.369 -0.249 1.00 40.21 H new ATOM 0 HG21 VAL A 30 6.798 4.172 2.144 1.00 21.12 H new ATOM 0 HG22 VAL A 30 5.165 3.516 1.877 1.00 21.12 H new ATOM 0 HG23 VAL A 30 6.005 3.214 3.417 1.00 21.12 H new ATOM 434 N ASP A 31 7.538 -0.351 3.240 1.00 61.23 N ATOM 435 CA ASP A 31 8.119 -1.064 4.371 1.00 15.22 C ATOM 436 C ASP A 31 9.528 -1.548 4.044 1.00 2.11 C ATOM 437 O ASP A 31 9.916 -1.664 2.882 1.00 5.33 O ATOM 438 CB ASP A 31 7.237 -2.251 4.761 1.00 64.23 C ATOM 439 CG ASP A 31 6.574 -2.061 6.111 1.00 22.01 C ATOM 440 OD1 ASP A 31 6.402 -0.898 6.529 1.00 43.21 O ATOM 441 OD2 ASP A 31 6.228 -3.077 6.751 1.00 11.43 O ATOM 0 H ASP A 31 8.159 -0.257 2.437 1.00 61.23 H new ATOM 0 HA ASP A 31 8.178 -0.373 5.212 1.00 15.22 H new ATOM 0 HB2 ASP A 31 6.470 -2.395 4.000 1.00 64.23 H new ATOM 0 HB3 ASP A 31 7.841 -3.158 4.781 1.00 64.23 H new ATOM 445 N PRO A 32 10.313 -1.836 5.092 1.00 11.13 N ATOM 446 CA PRO A 32 11.692 -2.311 4.941 1.00 34.15 C ATOM 447 C PRO A 32 11.759 -3.726 4.376 1.00 53.41 C ATOM 448 O PRO A 32 12.787 -4.145 3.843 1.00 72.51 O ATOM 449 CB PRO A 32 12.237 -2.281 6.371 1.00 43.34 C ATOM 450 CG PRO A 32 11.033 -2.413 7.239 1.00 24.44 C ATOM 451 CD PRO A 32 9.917 -1.722 6.505 1.00 50.33 C ATOM 0 HA PRO A 32 12.259 -1.698 4.241 1.00 34.15 H new ATOM 0 HB2 PRO A 32 12.940 -3.096 6.544 1.00 43.34 H new ATOM 0 HB3 PRO A 32 12.770 -1.352 6.572 1.00 43.34 H new ATOM 0 HG2 PRO A 32 10.793 -3.461 7.417 1.00 24.44 H new ATOM 0 HG3 PRO A 32 11.202 -1.955 8.213 1.00 24.44 H new ATOM 0 HD2 PRO A 32 8.956 -2.201 6.692 1.00 50.33 H new ATOM 0 HD3 PRO A 32 9.819 -0.681 6.812 1.00 50.33 H new ATOM 456 N LYS A 33 10.656 -4.459 4.497 1.00 1.43 N ATOM 457 CA LYS A 33 10.589 -5.827 3.997 1.00 24.25 C ATOM 458 C LYS A 33 10.596 -5.850 2.472 1.00 10.33 C ATOM 459 O LYS A 33 11.340 -6.613 1.855 1.00 32.23 O ATOM 460 CB LYS A 33 9.330 -6.522 4.522 1.00 70.02 C ATOM 461 CG LYS A 33 9.621 -7.729 5.397 1.00 1.41 C ATOM 462 CD LYS A 33 9.101 -7.531 6.811 1.00 63.22 C ATOM 463 CE LYS A 33 9.933 -8.301 7.824 1.00 70.11 C ATOM 464 NZ LYS A 33 11.097 -7.507 8.305 1.00 41.14 N ATOM 0 H LYS A 33 9.797 -4.128 4.937 1.00 1.43 H new ATOM 0 HA LYS A 33 11.469 -6.362 4.355 1.00 24.25 H new ATOM 0 HB2 LYS A 33 8.740 -5.804 5.092 1.00 70.02 H new ATOM 0 HB3 LYS A 33 8.719 -6.836 3.676 1.00 70.02 H new ATOM 0 HG2 LYS A 33 9.161 -8.616 4.960 1.00 1.41 H new ATOM 0 HG3 LYS A 33 10.696 -7.908 5.425 1.00 1.41 H new ATOM 0 HD2 LYS A 33 9.114 -6.470 7.059 1.00 63.22 H new ATOM 0 HD3 LYS A 33 8.063 -7.859 6.867 1.00 63.22 H new ATOM 0 HE2 LYS A 33 9.307 -8.578 8.672 1.00 70.11 H new ATOM 0 HE3 LYS A 33 10.287 -9.228 7.373 1.00 70.11 H new ATOM 0 HZ1 LYS A 33 11.639 -8.067 8.994 1.00 41.14 H new ATOM 0 HZ2 LYS A 33 11.708 -7.264 7.499 1.00 41.14 H new ATOM 0 HZ3 LYS A 33 10.758 -6.634 8.758 1.00 41.14 H new ATOM 474 N LYS A 34 9.763 -5.008 1.867 1.00 14.22 N ATOM 475 CA LYS A 34 9.676 -4.930 0.415 1.00 24.24 C ATOM 476 C LYS A 34 9.120 -3.579 -0.024 1.00 1.35 C ATOM 477 O LYS A 34 7.916 -3.338 0.049 1.00 3.11 O ATOM 478 CB LYS A 34 8.792 -6.057 -0.125 1.00 60.13 C ATOM 479 CG LYS A 34 9.408 -6.807 -1.293 1.00 52.33 C ATOM 480 CD LYS A 34 9.952 -8.160 -0.862 1.00 43.44 C ATOM 481 CE LYS A 34 9.804 -9.196 -1.965 1.00 11.32 C ATOM 482 NZ LYS A 34 10.853 -10.250 -1.879 1.00 23.12 N ATOM 0 H LYS A 34 9.139 -4.370 2.361 1.00 14.22 H new ATOM 0 HA LYS A 34 10.682 -5.039 0.009 1.00 24.24 H new ATOM 0 HB2 LYS A 34 8.585 -6.762 0.680 1.00 60.13 H new ATOM 0 HB3 LYS A 34 7.835 -5.639 -0.437 1.00 60.13 H new ATOM 0 HG2 LYS A 34 8.659 -6.946 -2.073 1.00 52.33 H new ATOM 0 HG3 LYS A 34 10.212 -6.212 -1.726 1.00 52.33 H new ATOM 0 HD2 LYS A 34 11.004 -8.062 -0.592 1.00 43.44 H new ATOM 0 HD3 LYS A 34 9.424 -8.498 0.030 1.00 43.44 H new ATOM 0 HE2 LYS A 34 8.819 -9.658 -1.900 1.00 11.32 H new ATOM 0 HE3 LYS A 34 9.862 -8.704 -2.936 1.00 11.32 H new ATOM 0 HZ1 LYS A 34 10.718 -10.937 -2.648 1.00 23.12 H new ATOM 0 HZ2 LYS A 34 11.793 -9.813 -1.966 1.00 23.12 H new ATOM 0 HZ3 LYS A 34 10.782 -10.737 -0.963 1.00 23.12 H new ATOM 492 N GLY A 35 10.006 -2.700 -0.483 1.00 12.40 N ATOM 493 CA GLY A 35 9.585 -1.385 -0.927 1.00 65.04 C ATOM 494 C GLY A 35 10.755 -0.500 -1.311 1.00 60.33 C ATOM 495 O GLY A 35 11.754 -0.979 -1.846 1.00 14.41 O ATOM 0 H GLY A 35 11.008 -2.876 -0.555 1.00 12.40 H new ATOM 0 HA2 GLY A 35 8.917 -1.490 -1.782 1.00 65.04 H new ATOM 0 HA3 GLY A 35 9.014 -0.903 -0.134 1.00 65.04 H new ATOM 499 N TRP A 36 10.629 0.794 -1.040 1.00 24.23 N ATOM 500 CA TRP A 36 11.684 1.748 -1.363 1.00 52.33 C ATOM 501 C TRP A 36 12.947 1.454 -0.561 1.00 43.14 C ATOM 502 O TRP A 36 12.985 1.656 0.653 1.00 32.23 O ATOM 503 CB TRP A 36 11.211 3.177 -1.086 1.00 21.44 C ATOM 504 CG TRP A 36 11.586 4.146 -2.165 1.00 12.40 C ATOM 505 CD1 TRP A 36 12.807 4.271 -2.765 1.00 4.12 C ATOM 506 CD2 TRP A 36 10.738 5.127 -2.770 1.00 71.23 C ATOM 507 NE1 TRP A 36 12.767 5.272 -3.706 1.00 4.24 N ATOM 508 CE2 TRP A 36 11.509 5.812 -3.729 1.00 23.35 C ATOM 509 CE3 TRP A 36 9.400 5.494 -2.595 1.00 23.32 C ATOM 510 CZ2 TRP A 36 10.986 6.840 -4.509 1.00 11.12 C ATOM 511 CZ3 TRP A 36 8.883 6.514 -3.369 1.00 25.10 C ATOM 512 CH2 TRP A 36 9.674 7.178 -4.317 1.00 70.53 C ATOM 0 H TRP A 36 9.808 1.207 -0.598 1.00 24.23 H new ATOM 0 HA TRP A 36 11.917 1.649 -2.423 1.00 52.33 H new ATOM 0 HB2 TRP A 36 10.127 3.177 -0.968 1.00 21.44 H new ATOM 0 HB3 TRP A 36 11.635 3.515 -0.140 1.00 21.44 H new ATOM 0 HD1 TRP A 36 13.675 3.672 -2.534 1.00 4.12 H new ATOM 0 HE1 TRP A 36 13.548 5.565 -4.292 1.00 4.24 H new ATOM 0 HE3 TRP A 36 8.782 4.989 -1.868 1.00 23.32 H new ATOM 0 HZ2 TRP A 36 11.594 7.352 -5.240 1.00 11.12 H new ATOM 0 HZ3 TRP A 36 7.851 6.805 -3.242 1.00 25.10 H new ATOM 0 HH2 TRP A 36 9.240 7.971 -4.907 1.00 70.53 H new