USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -2.99 K(o=-3,f=-4.2!) USER MOD Set 2.1: A 8 HIS : no HE2:sc= -9.11! C(o=-9.1!,f=-6.6!) USER MOD Set 2.2: A 15 SER OG : rot 84:sc= 0.00696 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 40:sc= -3.26 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.319 K(o=-0.32,f=0.31) USER MOD Single : A 10 THR OG1 : rot -9:sc= 0.713! USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -1.49! (180deg=-2.78!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.35 X(o=-1.4,f=-1.3) USER MOD Single : A 31 ASN : amide:sc= 0.452 K(o=0.45,f=-0.084) USER MOD Single : A 34 ASN : amide:sc=-0.000646 K(o=-0.00065,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.716 -3.979 7.740 1.00 0.00 N ATOM 2 CA LYS A 1 -7.786 -4.872 6.999 1.00 0.00 C ATOM 3 C LYS A 1 -6.701 -4.072 6.292 1.00 0.00 C ATOM 4 O LYS A 1 -6.931 -3.550 5.207 1.00 0.00 O ATOM 5 CB LYS A 1 -8.588 -5.665 5.958 1.00 0.00 C ATOM 6 CG LYS A 1 -7.765 -6.105 4.755 1.00 0.00 C ATOM 7 CD LYS A 1 -8.356 -7.338 4.090 1.00 0.00 C ATOM 8 CE LYS A 1 -8.098 -8.590 4.910 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.168 -9.609 4.723 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.445 -4.551 8.212 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.185 -3.439 8.453 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.170 -3.321 7.074 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.306 -5.544 7.710 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.015 -6.546 6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.422 -5.054 5.612 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.713 -5.291 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.743 -6.316 5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.430 -7.203 3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.926 -7.458 3.096 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.136 -9.018 4.626 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.030 -8.325 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.954 -10.447 5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.082 -9.210 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.216 -9.882 3.721 1.00 0.00 H new ATOM 22 N TYR A 2 -5.519 -3.988 6.887 1.00 0.00 N ATOM 23 CA TYR A 2 -4.437 -3.253 6.264 1.00 0.00 C ATOM 24 C TYR A 2 -3.775 -4.101 5.191 1.00 0.00 C ATOM 25 O TYR A 2 -3.582 -5.303 5.363 1.00 0.00 O ATOM 26 CB TYR A 2 -3.404 -2.828 7.293 1.00 0.00 C ATOM 27 CG TYR A 2 -3.033 -1.387 7.147 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.919 -0.415 7.542 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.818 -1.000 6.612 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.611 0.920 7.416 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.498 0.332 6.477 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.399 1.293 6.881 1.00 0.00 C ATOM 33 OH TYR A 2 -2.082 2.627 6.757 1.00 0.00 O ATOM 0 H TYR A 2 -5.291 -4.413 7.786 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.858 -2.358 5.807 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.796 -3.002 8.295 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.512 -3.445 7.188 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.873 -0.703 7.958 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.111 -1.753 6.296 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.317 1.672 7.736 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.546 0.622 6.057 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.392 3.112 7.550 1.00 0.00 H new ATOM 43 N TYR A 3 -3.433 -3.465 4.081 1.00 0.00 N ATOM 44 CA TYR A 3 -2.801 -4.159 2.965 1.00 0.00 C ATOM 45 C TYR A 3 -1.317 -3.824 2.889 1.00 0.00 C ATOM 46 O TYR A 3 -0.759 -3.698 1.799 1.00 0.00 O ATOM 47 CB TYR A 3 -3.501 -3.774 1.657 1.00 0.00 C ATOM 48 CG TYR A 3 -4.647 -4.695 1.304 1.00 0.00 C ATOM 49 CD1 TYR A 3 -4.409 -5.953 0.765 1.00 0.00 C ATOM 50 CD2 TYR A 3 -5.966 -4.314 1.526 1.00 0.00 C ATOM 51 CE1 TYR A 3 -5.452 -6.805 0.453 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.015 -5.163 1.219 1.00 0.00 C ATOM 53 CZ TYR A 3 -6.752 -6.406 0.683 1.00 0.00 C ATOM 54 OH TYR A 3 -7.794 -7.253 0.375 1.00 0.00 O ATOM 0 H TYR A 3 -3.582 -2.468 3.927 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.896 -5.233 3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.875 -2.753 1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.773 -3.783 0.846 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.392 -6.271 0.587 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.175 -3.341 1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.250 -7.778 0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.034 -4.854 1.398 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.644 -6.820 0.599 1.00 0.00 H new ATOM 64 N GLY A 4 -0.689 -3.654 4.056 1.00 0.00 N ATOM 65 CA GLY A 4 0.732 -3.321 4.114 1.00 0.00 C ATOM 66 C GLY A 4 1.147 -2.297 3.071 1.00 0.00 C ATOM 67 O GLY A 4 2.311 -2.238 2.676 1.00 0.00 O ATOM 0 H GLY A 4 -1.141 -3.741 4.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.969 -2.937 5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.318 -4.230 3.976 1.00 0.00 H new ATOM 71 N ASN A 5 0.183 -1.503 2.616 1.00 0.00 N ATOM 72 CA ASN A 5 0.425 -0.482 1.607 1.00 0.00 C ATOM 73 C ASN A 5 -0.484 0.713 1.849 1.00 0.00 C ATOM 74 O ASN A 5 -0.937 1.361 0.906 1.00 0.00 O ATOM 75 CB ASN A 5 0.170 -1.057 0.211 1.00 0.00 C ATOM 76 CG ASN A 5 1.451 -1.446 -0.495 1.00 0.00 C ATOM 77 OD1 ASN A 5 2.292 -2.150 0.063 1.00 0.00 O ATOM 78 ND2 ASN A 5 1.607 -0.989 -1.732 1.00 0.00 N ATOM 0 H ASN A 5 -0.784 -1.550 2.936 1.00 0.00 H new ATOM 0 HA ASN A 5 1.463 -0.157 1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.476 -1.931 0.293 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.364 -0.321 -0.390 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.450 -1.219 -2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.884 -0.408 -2.156 1.00 0.00 H new ATOM 85 N GLY A 6 -0.773 0.987 3.118 1.00 0.00 N ATOM 86 CA GLY A 6 -1.654 2.088 3.444 1.00 0.00 C ATOM 87 C GLY A 6 -3.007 1.936 2.780 1.00 0.00 C ATOM 88 O GLY A 6 -3.506 2.864 2.153 1.00 0.00 O ATOM 0 H GLY A 6 -0.414 0.468 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.783 2.144 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.197 3.026 3.129 1.00 0.00 H new ATOM 92 N VAL A 7 -3.593 0.752 2.910 1.00 0.00 N ATOM 93 CA VAL A 7 -4.897 0.471 2.316 1.00 0.00 C ATOM 94 C VAL A 7 -5.674 -0.535 3.144 1.00 0.00 C ATOM 95 O VAL A 7 -5.342 -1.718 3.178 1.00 0.00 O ATOM 96 CB VAL A 7 -4.783 -0.060 0.879 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.074 -0.739 0.491 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.492 1.071 -0.084 1.00 0.00 C ATOM 0 H VAL A 7 -3.186 -0.031 3.422 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.428 1.423 2.296 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.962 -0.776 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.995 -1.116 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.267 -1.569 1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.894 -0.023 0.550 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.415 0.676 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.299 1.803 -0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.553 1.550 0.191 1.00 0.00 H new ATOM 108 N HIS A 8 -6.722 -0.050 3.790 1.00 0.00 N ATOM 109 CA HIS A 8 -7.573 -0.895 4.606 1.00 0.00 C ATOM 110 C HIS A 8 -8.992 -0.857 4.087 1.00 0.00 C ATOM 111 O HIS A 8 -9.430 0.134 3.512 1.00 0.00 O ATOM 112 CB HIS A 8 -7.554 -0.453 6.073 1.00 0.00 C ATOM 113 CG HIS A 8 -6.976 0.904 6.274 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.599 1.897 6.993 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.816 1.424 5.834 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.843 2.980 6.985 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.751 2.719 6.286 1.00 0.00 N ATOM 0 H HIS A 8 -7.003 0.930 3.763 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.187 -1.913 4.548 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.572 -0.468 6.462 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.980 -1.174 6.655 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -8.502 1.811 7.459 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.073 0.917 5.236 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.077 3.918 7.467 1.00 0.00 H new ATOM 126 N CYS A 9 -9.710 -1.937 4.301 1.00 0.00 N ATOM 127 CA CYS A 9 -11.082 -2.015 3.869 1.00 0.00 C ATOM 128 C CYS A 9 -11.953 -2.420 5.043 1.00 0.00 C ATOM 129 O CYS A 9 -12.129 -3.606 5.327 1.00 0.00 O ATOM 130 CB CYS A 9 -11.233 -2.992 2.712 1.00 0.00 C ATOM 131 SG CYS A 9 -9.932 -2.863 1.444 1.00 0.00 S ATOM 0 H CYS A 9 -9.364 -2.773 4.772 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.401 -1.037 3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.238 -4.007 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.202 -2.830 2.239 1.00 0.00 H new ATOM 136 N THR A 10 -12.468 -1.420 5.739 1.00 0.00 N ATOM 137 CA THR A 10 -13.296 -1.660 6.913 1.00 0.00 C ATOM 138 C THR A 10 -14.775 -1.627 6.572 1.00 0.00 C ATOM 139 O THR A 10 -15.297 -0.605 6.131 1.00 0.00 O ATOM 140 CB THR A 10 -12.990 -0.630 8.009 1.00 0.00 C ATOM 141 OG1 THR A 10 -13.765 0.542 7.833 1.00 0.00 O ATOM 142 CG2 THR A 10 -11.536 -0.205 8.059 1.00 0.00 C ATOM 0 H THR A 10 -12.329 -0.435 5.513 1.00 0.00 H new ATOM 0 HA THR A 10 -13.056 -2.657 7.281 1.00 0.00 H new ATOM 0 HB THR A 10 -13.236 -1.136 8.942 1.00 0.00 H new ATOM 0 HG1 THR A 10 -14.227 0.502 6.970 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.397 0.524 8.858 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.909 -1.076 8.249 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.255 0.243 7.106 1.00 0.00 H new ATOM 150 N LYS A 11 -15.428 -2.770 6.796 1.00 0.00 N ATOM 151 CA LYS A 11 -16.861 -2.941 6.546 1.00 0.00 C ATOM 152 C LYS A 11 -17.130 -3.369 5.109 1.00 0.00 C ATOM 153 O LYS A 11 -17.271 -4.557 4.819 1.00 0.00 O ATOM 154 CB LYS A 11 -17.658 -1.674 6.882 1.00 0.00 C ATOM 155 CG LYS A 11 -17.540 -1.244 8.328 1.00 0.00 C ATOM 156 CD LYS A 11 -18.550 -1.960 9.206 1.00 0.00 C ATOM 157 CE LYS A 11 -19.901 -1.264 9.183 1.00 0.00 C ATOM 158 NZ LYS A 11 -20.617 -1.483 7.895 1.00 0.00 N ATOM 0 H LYS A 11 -14.974 -3.608 7.158 1.00 0.00 H new ATOM 0 HA LYS A 11 -17.200 -3.736 7.211 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.316 -0.861 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.709 -1.844 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.532 -1.450 8.689 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.691 -0.167 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.664 -2.989 8.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.179 -2.002 10.230 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.513 -1.633 10.006 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.761 -0.195 9.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.643 -1.433 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.337 -0.749 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.371 -2.420 7.516 1.00 0.00 H new ATOM 172 N SER A 12 -17.218 -2.391 4.217 1.00 0.00 N ATOM 173 CA SER A 12 -17.490 -2.667 2.809 1.00 0.00 C ATOM 174 C SER A 12 -16.863 -1.613 1.902 1.00 0.00 C ATOM 175 O SER A 12 -17.399 -1.299 0.840 1.00 0.00 O ATOM 176 CB SER A 12 -18.998 -2.730 2.567 1.00 0.00 C ATOM 177 OG SER A 12 -19.631 -1.528 2.972 1.00 0.00 O ATOM 0 H SER A 12 -17.106 -1.402 4.440 1.00 0.00 H new ATOM 0 HA SER A 12 -17.043 -3.631 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.192 -2.908 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.423 -3.571 3.116 1.00 0.00 H new ATOM 0 HG SER A 12 -20.594 -1.593 2.805 1.00 0.00 H new ATOM 183 N GLY A 13 -15.731 -1.070 2.328 1.00 0.00 N ATOM 184 CA GLY A 13 -15.053 -0.057 1.541 1.00 0.00 C ATOM 185 C GLY A 13 -13.596 0.076 1.923 1.00 0.00 C ATOM 186 O GLY A 13 -13.244 -0.060 3.094 1.00 0.00 O ATOM 0 H GLY A 13 -15.269 -1.312 3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.129 -0.309 0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.552 0.902 1.677 1.00 0.00 H new ATOM 190 N CYS A 14 -12.744 0.333 0.940 1.00 0.00 N ATOM 191 CA CYS A 14 -11.322 0.475 1.199 1.00 0.00 C ATOM 192 C CYS A 14 -10.917 1.931 1.325 1.00 0.00 C ATOM 193 O CYS A 14 -11.369 2.793 0.572 1.00 0.00 O ATOM 194 CB CYS A 14 -10.498 -0.205 0.115 1.00 0.00 C ATOM 195 SG CYS A 14 -10.877 -1.971 -0.115 1.00 0.00 S ATOM 0 H CYS A 14 -13.012 0.446 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.121 -0.015 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.660 0.316 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.441 -0.101 0.359 1.00 0.00 H new ATOM 200 N SER A 15 -10.040 2.180 2.283 1.00 0.00 N ATOM 201 CA SER A 15 -9.526 3.521 2.540 1.00 0.00 C ATOM 202 C SER A 15 -8.005 3.512 2.508 1.00 0.00 C ATOM 203 O SER A 15 -7.393 2.448 2.433 1.00 0.00 O ATOM 204 CB SER A 15 -10.019 4.033 3.896 1.00 0.00 C ATOM 205 OG SER A 15 -9.844 3.053 4.905 1.00 0.00 O ATOM 0 H SER A 15 -9.664 1.464 2.904 1.00 0.00 H new ATOM 0 HA SER A 15 -9.894 4.189 1.761 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.476 4.939 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.073 4.303 3.825 1.00 0.00 H new ATOM 0 HG SER A 15 -8.926 3.094 5.245 1.00 0.00 H new ATOM 211 N VAL A 16 -7.398 4.694 2.555 1.00 0.00 N ATOM 212 CA VAL A 16 -5.944 4.797 2.529 1.00 0.00 C ATOM 213 C VAL A 16 -5.435 5.806 3.547 1.00 0.00 C ATOM 214 O VAL A 16 -5.968 6.911 3.664 1.00 0.00 O ATOM 215 CB VAL A 16 -5.420 5.213 1.137 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.902 5.215 1.104 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.936 4.290 0.067 1.00 0.00 C ATOM 0 H VAL A 16 -7.887 5.588 2.611 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.571 3.803 2.776 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.783 6.222 0.944 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.560 5.511 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.523 5.920 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.532 4.215 1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.552 4.606 -0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.606 3.272 0.274 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.025 4.322 0.053 1.00 0.00 H new ATOM 227 N ASN A 17 -4.373 5.438 4.248 1.00 0.00 N ATOM 228 CA ASN A 17 -3.756 6.327 5.220 1.00 0.00 C ATOM 229 C ASN A 17 -2.536 6.985 4.581 1.00 0.00 C ATOM 230 O ASN A 17 -1.591 7.369 5.263 1.00 0.00 O ATOM 231 CB ASN A 17 -3.357 5.555 6.478 1.00 0.00 C ATOM 232 CG ASN A 17 -2.720 6.448 7.527 1.00 0.00 C ATOM 233 OD1 ASN A 17 -3.054 7.627 7.640 1.00 0.00 O ATOM 234 ND2 ASN A 17 -1.797 5.888 8.299 1.00 0.00 N ATOM 0 H ASN A 17 -3.920 4.528 4.161 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.470 7.096 5.516 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.239 5.074 6.901 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.660 4.762 6.208 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.333 6.439 9.021 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.551 4.906 8.170 1.00 0.00 H new ATOM 241 N TRP A 18 -2.604 7.100 3.248 1.00 0.00 N ATOM 242 CA TRP A 18 -1.563 7.690 2.405 1.00 0.00 C ATOM 243 C TRP A 18 -0.196 7.751 3.070 1.00 0.00 C ATOM 244 O TRP A 18 0.706 7.024 2.666 1.00 0.00 O ATOM 245 CB TRP A 18 -2.024 9.056 1.902 1.00 0.00 C ATOM 246 CG TRP A 18 -3.081 8.905 0.854 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.391 9.280 0.929 1.00 0.00 C ATOM 248 CD2 TRP A 18 -2.920 8.268 -0.411 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.045 8.929 -0.225 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.161 8.306 -1.062 1.00 0.00 C ATOM 251 CE3 TRP A 18 -1.837 7.675 -1.056 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.349 7.771 -2.329 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.025 7.141 -2.312 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.273 7.193 -2.937 1.00 0.00 C ATOM 0 H TRP A 18 -3.410 6.775 2.714 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.420 7.027 1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.412 9.644 2.734 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.175 9.604 1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.846 9.779 1.772 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.030 9.104 -0.426 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.868 7.635 -0.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.312 7.811 -2.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.194 6.675 -2.821 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.389 6.767 -3.922 1.00 0.00 H new ATOM 265 N GLY A 19 -0.032 8.588 4.086 1.00 0.00 N ATOM 266 CA GLY A 19 1.254 8.660 4.756 1.00 0.00 C ATOM 267 C GLY A 19 1.814 7.275 5.037 1.00 0.00 C ATOM 268 O GLY A 19 3.028 7.071 5.016 1.00 0.00 O ATOM 0 H GLY A 19 -0.752 9.209 4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.957 9.219 4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.147 9.207 5.693 1.00 0.00 H new ATOM 272 N GLU A 20 0.917 6.315 5.266 1.00 0.00 N ATOM 273 CA GLU A 20 1.323 4.933 5.511 1.00 0.00 C ATOM 274 C GLU A 20 1.745 4.290 4.195 1.00 0.00 C ATOM 275 O GLU A 20 2.775 3.620 4.113 1.00 0.00 O ATOM 276 CB GLU A 20 0.184 4.131 6.153 1.00 0.00 C ATOM 277 CG GLU A 20 0.546 3.546 7.509 1.00 0.00 C ATOM 278 CD GLU A 20 1.354 2.268 7.395 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.426 1.706 6.281 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.913 1.826 8.422 1.00 0.00 O ATOM 0 H GLU A 20 -0.091 6.469 5.287 1.00 0.00 H new ATOM 0 HA GLU A 20 2.164 4.932 6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.687 4.777 6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.104 3.322 5.482 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.115 4.282 8.078 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.367 3.346 8.070 1.00 0.00 H new ATOM 287 N ALA A 21 0.948 4.531 3.158 1.00 0.00 N ATOM 288 CA ALA A 21 1.232 4.011 1.830 1.00 0.00 C ATOM 289 C ALA A 21 2.440 4.720 1.247 1.00 0.00 C ATOM 290 O ALA A 21 3.256 4.121 0.546 1.00 0.00 O ATOM 291 CB ALA A 21 0.036 4.230 0.933 1.00 0.00 C ATOM 0 H ALA A 21 0.095 5.088 3.216 1.00 0.00 H new ATOM 0 HA ALA A 21 1.442 2.944 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.251 3.840 -0.062 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.829 3.712 1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.178 5.297 0.866 1.00 0.00 H new ATOM 297 N PHE A 22 2.560 5.999 1.575 1.00 0.00 N ATOM 298 CA PHE A 22 3.674 6.809 1.122 1.00 0.00 C ATOM 299 C PHE A 22 4.961 6.175 1.611 1.00 0.00 C ATOM 300 O PHE A 22 5.964 6.129 0.904 1.00 0.00 O ATOM 301 CB PHE A 22 3.543 8.224 1.688 1.00 0.00 C ATOM 302 CG PHE A 22 4.533 9.200 1.124 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.847 9.201 1.559 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.149 10.115 0.158 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.762 10.098 1.042 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.059 11.016 -0.363 1.00 0.00 C ATOM 307 CZ PHE A 22 6.367 11.007 0.079 1.00 0.00 C ATOM 0 H PHE A 22 1.890 6.499 2.160 1.00 0.00 H new ATOM 0 HA PHE A 22 3.679 6.865 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.535 8.591 1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.664 8.184 2.771 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.161 8.492 2.311 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.127 10.125 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.784 10.089 1.390 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.747 11.726 -1.115 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.080 11.709 -0.327 1.00 0.00 H new ATOM 317 N SER A 23 4.893 5.655 2.828 1.00 0.00 N ATOM 318 CA SER A 23 6.027 4.978 3.442 1.00 0.00 C ATOM 319 C SER A 23 6.311 3.674 2.707 1.00 0.00 C ATOM 320 O SER A 23 7.455 3.226 2.624 1.00 0.00 O ATOM 321 CB SER A 23 5.746 4.695 4.919 1.00 0.00 C ATOM 322 OG SER A 23 6.717 3.817 5.462 1.00 0.00 O ATOM 0 H SER A 23 4.058 5.689 3.413 1.00 0.00 H new ATOM 0 HA SER A 23 6.900 5.626 3.373 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.744 5.631 5.478 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.754 4.257 5.027 1.00 0.00 H new ATOM 0 HG SER A 23 6.517 3.652 6.407 1.00 0.00 H new ATOM 328 N ALA A 24 5.249 3.074 2.177 1.00 0.00 N ATOM 329 CA ALA A 24 5.359 1.821 1.445 1.00 0.00 C ATOM 330 C ALA A 24 5.946 2.056 0.059 1.00 0.00 C ATOM 331 O ALA A 24 6.874 1.365 -0.361 1.00 0.00 O ATOM 332 CB ALA A 24 3.992 1.164 1.332 1.00 0.00 C ATOM 0 H ALA A 24 4.299 3.439 2.243 1.00 0.00 H new ATOM 0 HA ALA A 24 6.029 1.158 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.083 0.227 0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.601 0.964 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.311 1.830 0.802 1.00 0.00 H new ATOM 338 N GLY A 25 5.396 3.037 -0.645 1.00 0.00 N ATOM 339 CA GLY A 25 5.876 3.351 -1.975 1.00 0.00 C ATOM 340 C GLY A 25 7.285 3.911 -1.967 1.00 0.00 C ATOM 341 O GLY A 25 8.063 3.649 -2.882 1.00 0.00 O ATOM 0 H GLY A 25 4.626 3.620 -0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.850 2.451 -2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.204 4.073 -2.439 1.00 0.00 H new ATOM 345 N VAL A 26 7.621 4.679 -0.932 1.00 0.00 N ATOM 346 CA VAL A 26 8.957 5.261 -0.824 1.00 0.00 C ATOM 347 C VAL A 26 9.995 4.166 -0.636 1.00 0.00 C ATOM 348 O VAL A 26 11.074 4.221 -1.217 1.00 0.00 O ATOM 349 CB VAL A 26 9.067 6.261 0.344 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.505 6.722 0.517 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.155 7.453 0.115 1.00 0.00 C ATOM 0 H VAL A 26 6.993 4.911 -0.163 1.00 0.00 H new ATOM 0 HA VAL A 26 9.141 5.801 -1.753 1.00 0.00 H new ATOM 0 HB VAL A 26 8.752 5.756 1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.564 7.427 1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.140 5.861 0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.844 7.208 -0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.247 8.147 0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.440 7.957 -0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.123 7.112 0.039 1.00 0.00 H new ATOM 361 N HIS A 27 9.662 3.164 0.163 1.00 0.00 N ATOM 362 CA HIS A 27 10.580 2.059 0.396 1.00 0.00 C ATOM 363 C HIS A 27 10.834 1.332 -0.916 1.00 0.00 C ATOM 364 O HIS A 27 11.973 1.181 -1.348 1.00 0.00 O ATOM 365 CB HIS A 27 10.006 1.093 1.435 1.00 0.00 C ATOM 366 CG HIS A 27 9.775 1.721 2.766 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.993 3.055 3.007 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.345 1.192 3.936 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.711 3.323 4.263 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.314 2.211 4.852 1.00 0.00 N ATOM 0 H HIS A 27 8.772 3.092 0.657 1.00 0.00 H new ATOM 0 HA HIS A 27 11.521 2.451 0.781 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.064 0.690 1.064 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.688 0.251 1.553 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.077 0.161 4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.791 4.292 4.734 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.031 2.124 5.828 1.00 0.00 H new ATOM 379 N ARG A 28 9.754 0.912 -1.558 1.00 0.00 N ATOM 380 CA ARG A 28 9.839 0.216 -2.835 1.00 0.00 C ATOM 381 C ARG A 28 10.449 1.124 -3.905 1.00 0.00 C ATOM 382 O ARG A 28 11.200 0.668 -4.767 1.00 0.00 O ATOM 383 CB ARG A 28 8.437 -0.239 -3.258 1.00 0.00 C ATOM 384 CG ARG A 28 8.348 -0.754 -4.685 1.00 0.00 C ATOM 385 CD ARG A 28 8.997 -2.121 -4.823 1.00 0.00 C ATOM 386 NE ARG A 28 10.415 -2.021 -5.157 1.00 0.00 N ATOM 387 CZ ARG A 28 10.877 -1.857 -6.395 1.00 0.00 C ATOM 388 NH1 ARG A 28 10.037 -1.776 -7.421 1.00 0.00 N ATOM 389 NH2 ARG A 28 12.182 -1.773 -6.609 1.00 0.00 N ATOM 0 H ARG A 28 8.803 1.042 -1.214 1.00 0.00 H new ATOM 0 HA ARG A 28 10.485 -0.655 -2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.103 -1.024 -2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.747 0.597 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.302 -0.814 -4.987 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.835 -0.049 -5.359 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.882 -2.673 -3.890 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.482 -2.691 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 28 11.092 -2.080 -4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.031 -1.839 -7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.398 -1.650 -8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.832 -1.834 -5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.536 -1.647 -7.557 1.00 0.00 H new ATOM 403 N LEU A 29 10.120 2.409 -3.835 1.00 0.00 N ATOM 404 CA LEU A 29 10.624 3.393 -4.785 1.00 0.00 C ATOM 405 C LEU A 29 12.098 3.687 -4.548 1.00 0.00 C ATOM 406 O LEU A 29 12.945 3.499 -5.422 1.00 0.00 O ATOM 407 CB LEU A 29 9.816 4.687 -4.653 1.00 0.00 C ATOM 408 CG LEU A 29 10.322 5.880 -5.472 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.544 6.510 -4.821 1.00 0.00 C ATOM 410 CD2 LEU A 29 10.627 5.462 -6.903 1.00 0.00 C ATOM 0 H LEU A 29 9.501 2.796 -3.123 1.00 0.00 H new ATOM 0 HA LEU A 29 10.517 2.985 -5.790 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.786 4.481 -4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.797 4.975 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 29 9.531 6.630 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.882 7.354 -5.422 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.285 6.858 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.342 5.770 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.984 6.324 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.394 4.687 -6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.721 5.074 -7.370 1.00 0.00 H new ATOM 422 N ALA A 30 12.370 4.193 -3.360 1.00 0.00 N ATOM 423 CA ALA A 30 13.709 4.588 -2.949 1.00 0.00 C ATOM 424 C ALA A 30 14.672 3.410 -2.807 1.00 0.00 C ATOM 425 O ALA A 30 15.887 3.595 -2.873 1.00 0.00 O ATOM 426 CB ALA A 30 13.614 5.343 -1.635 1.00 0.00 C ATOM 0 H ALA A 30 11.661 4.344 -2.643 1.00 0.00 H new ATOM 0 HA ALA A 30 14.119 5.222 -3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.612 5.645 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.992 6.228 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.170 4.699 -0.876 1.00 0.00 H new ATOM 432 N ASN A 31 14.150 2.205 -2.606 1.00 0.00 N ATOM 433 CA ASN A 31 15.017 1.036 -2.460 1.00 0.00 C ATOM 434 C ASN A 31 15.468 0.531 -3.825 1.00 0.00 C ATOM 435 O ASN A 31 15.065 -0.546 -4.267 1.00 0.00 O ATOM 436 CB ASN A 31 14.316 -0.084 -1.685 1.00 0.00 C ATOM 437 CG ASN A 31 15.286 -1.144 -1.196 1.00 0.00 C ATOM 438 OD1 ASN A 31 15.664 -1.161 -0.024 1.00 0.00 O ATOM 439 ND2 ASN A 31 15.697 -2.033 -2.093 1.00 0.00 N ATOM 0 H ASN A 31 13.151 2.011 -2.541 1.00 0.00 H new ATOM 0 HA ASN A 31 15.894 1.342 -1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.789 0.343 -0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.565 -0.549 -2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.351 -2.767 -1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.358 -1.982 -3.054 1.00 0.00 H new ATOM 446 N GLY A 32 16.307 1.318 -4.492 1.00 0.00 N ATOM 447 CA GLY A 32 16.803 0.937 -5.800 1.00 0.00 C ATOM 448 C GLY A 32 17.554 -0.379 -5.768 1.00 0.00 C ATOM 449 O GLY A 32 17.393 -1.216 -6.656 1.00 0.00 O ATOM 0 H GLY A 32 16.652 2.214 -4.148 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.967 0.859 -6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.461 1.719 -6.179 1.00 0.00 H new ATOM 453 N GLY A 33 18.372 -0.563 -4.738 1.00 0.00 N ATOM 454 CA GLY A 33 19.136 -1.789 -4.604 1.00 0.00 C ATOM 455 C GLY A 33 20.621 -1.582 -4.827 1.00 0.00 C ATOM 456 O GLY A 33 21.044 -1.176 -5.910 1.00 0.00 O ATOM 0 H GLY A 33 18.520 0.117 -3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 33 18.977 -2.204 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 33 18.765 -2.523 -5.319 1.00 0.00 H new ATOM 460 N ASN A 34 21.415 -1.863 -3.799 1.00 0.00 N ATOM 461 CA ASN A 34 22.863 -1.713 -3.883 1.00 0.00 C ATOM 462 C ASN A 34 23.561 -2.702 -2.956 1.00 0.00 C ATOM 463 O ASN A 34 24.508 -3.379 -3.354 1.00 0.00 O ATOM 464 CB ASN A 34 23.277 -0.282 -3.529 1.00 0.00 C ATOM 465 CG ASN A 34 24.684 0.040 -3.988 1.00 0.00 C ATOM 466 OD1 ASN A 34 25.660 -0.497 -3.464 1.00 0.00 O ATOM 467 ND2 ASN A 34 24.798 0.922 -4.975 1.00 0.00 N ATOM 0 H ASN A 34 21.079 -2.197 -2.896 1.00 0.00 H new ATOM 0 HA ASN A 34 23.166 -1.922 -4.909 1.00 0.00 H new ATOM 0 HB2 ASN A 34 22.579 0.419 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 34 23.208 -0.143 -2.450 1.00 0.00 H new ATOM 0 HD21 ASN A 34 25.721 1.178 -5.327 1.00 0.00 H new ATOM 0 HD22 ASN A 34 23.963 1.344 -5.381 1.00 0.00 H new ATOM 474 N GLY A 35 23.080 -2.784 -1.720 1.00 0.00 N ATOM 475 CA GLY A 35 23.663 -3.698 -0.755 1.00 0.00 C ATOM 476 C GLY A 35 24.846 -3.098 -0.021 1.00 0.00 C ATOM 477 O GLY A 35 25.661 -2.391 -0.615 1.00 0.00 O ATOM 0 H GLY A 35 22.296 -2.233 -1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 35 22.902 -3.990 -0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 35 23.981 -4.606 -1.267 1.00 0.00 H new ATOM 481 N PHE A 36 24.938 -3.383 1.274 1.00 0.00 N ATOM 482 CA PHE A 36 26.029 -2.875 2.100 1.00 0.00 C ATOM 483 C PHE A 36 26.144 -3.681 3.390 1.00 0.00 C ATOM 484 O PHE A 36 26.470 -3.139 4.446 1.00 0.00 O ATOM 485 CB PHE A 36 25.812 -1.394 2.427 1.00 0.00 C ATOM 486 CG PHE A 36 27.090 -0.635 2.652 1.00 0.00 C ATOM 487 CD1 PHE A 36 27.658 -0.568 3.915 1.00 0.00 C ATOM 488 CD2 PHE A 36 27.724 0.008 1.601 1.00 0.00 C ATOM 489 CE1 PHE A 36 28.834 0.126 4.124 1.00 0.00 C ATOM 490 CE2 PHE A 36 28.900 0.704 1.804 1.00 0.00 C ATOM 491 CZ PHE A 36 29.456 0.763 3.068 1.00 0.00 C ATOM 0 H PHE A 36 24.268 -3.965 1.776 1.00 0.00 H new ATOM 0 HA PHE A 36 26.957 -2.978 1.538 1.00 0.00 H new ATOM 0 HB2 PHE A 36 25.261 -0.927 1.611 1.00 0.00 H new ATOM 0 HB3 PHE A 36 25.190 -1.314 3.319 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.176 -1.064 4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 36 27.294 -0.035 0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 36 29.267 0.170 5.112 1.00 0.00 H new ATOM 0 HE2 PHE A 36 29.384 1.201 0.976 1.00 0.00 H new ATOM 0 HZ PHE A 36 30.375 1.306 3.230 1.00 0.00 H new ATOM 501 N TRP A 37 25.878 -4.980 3.296 1.00 0.00 N ATOM 502 CA TRP A 37 25.951 -5.863 4.456 1.00 0.00 C ATOM 503 C TRP A 37 27.401 -6.182 4.807 1.00 0.00 C ATOM 504 O TRP A 37 27.977 -5.461 5.648 1.00 0.00 O ATOM 505 CB TRP A 37 25.185 -7.160 4.182 1.00 0.00 C ATOM 506 CG TRP A 37 23.696 -6.989 4.209 1.00 0.00 C ATOM 507 CD1 TRP A 37 22.939 -6.561 5.261 1.00 0.00 C ATOM 508 CD2 TRP A 37 22.784 -7.242 3.134 1.00 0.00 C ATOM 509 NE1 TRP A 37 21.612 -6.529 4.905 1.00 0.00 N ATOM 510 CE2 TRP A 37 21.492 -6.945 3.605 1.00 0.00 C ATOM 511 CE3 TRP A 37 22.935 -7.692 1.818 1.00 0.00 C ATOM 512 CZ2 TRP A 37 20.358 -7.080 2.807 1.00 0.00 C ATOM 513 CZ3 TRP A 37 21.809 -7.828 1.028 1.00 0.00 C ATOM 514 CH2 TRP A 37 20.536 -7.523 1.524 1.00 0.00 C ATOM 515 OXT TRP A 37 27.946 -7.151 4.238 1.00 0.00 O ATOM 0 H TRP A 37 25.610 -5.445 2.429 1.00 0.00 H new ATOM 0 HA TRP A 37 25.495 -5.349 5.303 1.00 0.00 H new ATOM 0 HB2 TRP A 37 25.481 -7.549 3.208 1.00 0.00 H new ATOM 0 HB3 TRP A 37 25.471 -7.906 4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 37 23.326 -6.287 6.231 1.00 0.00 H new ATOM 0 HE1 TRP A 37 20.842 -6.242 5.510 1.00 0.00 H new ATOM 0 HE3 TRP A 37 23.913 -7.929 1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 19.375 -6.844 3.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 21.913 -8.175 0.011 1.00 0.00 H new ATOM 0 HH2 TRP A 37 19.676 -7.640 0.881 1.00 0.00 H new TER 526 TRP A 37