USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 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 1 LYS N :NH3+ -161:sc= -0.262 (180deg=-1.07) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -0.274 (180deg=-1.53!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -2.43! C(o=-2.4!,f=-1.3!) USER MOD Single : A 8 HIS : no HD1:sc=-0.00884 X(o=-0.0088,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -60:sc= 0.589 USER MOD Single : A 17 ASN : amide:sc= -0.0593 K(o=-0.059,f=-0.9) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.318 K(o=-0.32,f=-0.93) USER MOD Single : A 31 ASN : amide:sc= -0.807 X(o=-0.81,f=-1.1) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 20.289 1.390 3.889 1.00 0.00 N ATOM 2 CA LYS A 1 20.735 0.897 2.590 1.00 0.00 C ATOM 3 C LYS A 1 19.708 1.178 1.516 1.00 0.00 C ATOM 4 O LYS A 1 18.511 1.331 1.772 1.00 0.00 O ATOM 5 CB LYS A 1 21.029 -0.625 2.685 1.00 0.00 C ATOM 6 CG LYS A 1 21.648 -1.057 4.038 1.00 0.00 C ATOM 7 CD LYS A 1 23.123 -0.686 4.219 1.00 0.00 C ATOM 8 CE LYS A 1 23.535 -0.950 5.674 1.00 0.00 C ATOM 9 NZ LYS A 1 22.615 -0.238 6.579 1.00 0.00 N ATOM 0 H1 LYS A 1 21.107 1.482 4.525 1.00 0.00 H new ATOM 0 H2 LYS A 1 19.836 2.319 3.771 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.606 0.721 4.298 1.00 0.00 H new ATOM 0 HA LYS A 1 21.649 1.422 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 1 20.102 -1.176 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 1 21.707 -0.906 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 1 21.073 -0.604 4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 1 21.545 -2.137 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 1 23.744 -1.272 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 1 23.280 0.363 3.969 1.00 0.00 H new ATOM 0 HE2 LYS A 1 23.512 -2.020 5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 1 24.559 -0.615 5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 23.123 0.039 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 22.250 0.612 6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 21.822 -0.862 6.829 1.00 0.00 H new ATOM 25 N TYR A 2 20.177 1.259 0.285 1.00 0.00 N ATOM 26 CA TYR A 2 19.309 1.404 -0.882 1.00 0.00 C ATOM 27 C TYR A 2 19.580 0.303 -1.882 1.00 0.00 C ATOM 28 O TYR A 2 19.581 0.503 -3.100 1.00 0.00 O ATOM 29 CB TYR A 2 19.548 2.767 -1.592 1.00 0.00 C ATOM 30 CG TYR A 2 21.007 3.223 -1.729 1.00 0.00 C ATOM 31 CD1 TYR A 2 21.656 3.807 -0.636 1.00 0.00 C ATOM 32 CD2 TYR A 2 21.698 3.052 -2.931 1.00 0.00 C ATOM 33 CE1 TYR A 2 22.982 4.216 -0.746 1.00 0.00 C ATOM 34 CE2 TYR A 2 23.025 3.463 -3.038 1.00 0.00 C ATOM 35 CZ TYR A 2 23.665 4.045 -1.947 1.00 0.00 C ATOM 36 OH TYR A 2 24.965 4.449 -2.058 1.00 0.00 O ATOM 0 H TYR A 2 21.171 1.227 0.059 1.00 0.00 H new ATOM 0 HA TYR A 2 18.280 1.350 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 2 19.113 2.712 -2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 2 19.000 3.536 -1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 2 21.127 3.941 0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 2 21.203 2.601 -3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 2 23.481 4.666 0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 2 23.558 3.330 -3.968 1.00 0.00 H new ATOM 0 HH TYR A 2 25.292 4.256 -2.961 1.00 0.00 H new ATOM 46 N TYR A 3 19.829 -0.886 -1.371 1.00 0.00 N ATOM 47 CA TYR A 3 20.252 -2.033 -2.175 1.00 0.00 C ATOM 48 C TYR A 3 19.084 -2.908 -2.560 1.00 0.00 C ATOM 49 O TYR A 3 19.238 -4.101 -2.861 1.00 0.00 O ATOM 50 CB TYR A 3 21.263 -2.896 -1.358 1.00 0.00 C ATOM 51 CG TYR A 3 22.711 -2.925 -1.856 1.00 0.00 C ATOM 52 CD1 TYR A 3 23.481 -1.753 -1.840 1.00 0.00 C ATOM 53 CD2 TYR A 3 23.284 -4.113 -2.317 1.00 0.00 C ATOM 54 CE1 TYR A 3 24.828 -1.796 -2.188 1.00 0.00 C ATOM 55 CE2 TYR A 3 24.631 -4.154 -2.665 1.00 0.00 C ATOM 56 CZ TYR A 3 25.403 -2.997 -2.596 1.00 0.00 C ATOM 57 OH TYR A 3 26.727 -3.035 -2.932 1.00 0.00 O ATOM 0 H TYR A 3 19.745 -1.093 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 3 20.713 -1.645 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 3 21.265 -2.533 -0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 3 20.892 -3.921 -1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 3 23.028 -0.815 -1.557 1.00 0.00 H new ATOM 0 HD2 TYR A 3 22.679 -5.003 -2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 3 25.427 -0.898 -2.142 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.077 -5.083 -2.988 1.00 0.00 H new ATOM 0 HH TYR A 3 26.972 -3.947 -3.193 1.00 0.00 H new ATOM 67 N GLY A 4 17.890 -2.344 -2.576 1.00 0.00 N ATOM 68 CA GLY A 4 16.675 -3.118 -2.820 1.00 0.00 C ATOM 69 C GLY A 4 16.593 -4.310 -1.896 1.00 0.00 C ATOM 70 O GLY A 4 16.400 -5.453 -2.321 1.00 0.00 O ATOM 0 H GLY A 4 17.730 -1.348 -2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.801 -2.483 -2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.658 -3.456 -3.856 1.00 0.00 H new ATOM 74 N ASN A 5 16.727 -4.058 -0.607 1.00 0.00 N ATOM 75 CA ASN A 5 16.724 -5.123 0.392 1.00 0.00 C ATOM 76 C ASN A 5 15.863 -4.753 1.576 1.00 0.00 C ATOM 77 O ASN A 5 14.982 -5.506 2.003 1.00 0.00 O ATOM 78 CB ASN A 5 18.185 -5.414 0.843 1.00 0.00 C ATOM 79 CG ASN A 5 18.626 -4.833 2.191 1.00 0.00 C ATOM 80 OD1 ASN A 5 19.487 -3.971 2.278 1.00 0.00 O ATOM 81 ND2 ASN A 5 18.078 -5.293 3.283 1.00 0.00 N ATOM 0 H ASN A 5 16.840 -3.121 -0.221 1.00 0.00 H new ATOM 0 HA ASN A 5 16.300 -6.023 -0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 5 18.319 -6.495 0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 5 18.859 -5.035 0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 5 18.370 -4.932 4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.358 -6.013 3.228 1.00 0.00 H new ATOM 88 N GLY A 6 16.115 -3.585 2.135 1.00 0.00 N ATOM 89 CA GLY A 6 15.435 -3.147 3.351 1.00 0.00 C ATOM 90 C GLY A 6 14.502 -1.994 3.065 1.00 0.00 C ATOM 91 O GLY A 6 13.286 -2.073 3.258 1.00 0.00 O ATOM 0 H GLY A 6 16.790 -2.914 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 6 14.872 -3.978 3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.172 -2.847 4.096 1.00 0.00 H new ATOM 95 N VAL A 7 15.067 -0.896 2.596 1.00 0.00 N ATOM 96 CA VAL A 7 14.304 0.329 2.373 1.00 0.00 C ATOM 97 C VAL A 7 13.129 0.075 1.459 1.00 0.00 C ATOM 98 O VAL A 7 11.964 0.116 1.862 1.00 0.00 O ATOM 99 CB VAL A 7 15.246 1.450 1.779 1.00 0.00 C ATOM 100 CG1 VAL A 7 14.681 2.266 0.584 1.00 0.00 C ATOM 101 CG2 VAL A 7 15.696 2.506 2.817 1.00 0.00 C ATOM 0 H VAL A 7 16.057 -0.823 2.360 1.00 0.00 H new ATOM 0 HA VAL A 7 13.911 0.673 3.330 1.00 0.00 H new ATOM 0 HB VAL A 7 16.076 0.832 1.435 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.418 3.003 0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.460 1.593 -0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.768 2.776 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.339 3.241 2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.820 3.007 3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.246 2.015 3.620 1.00 0.00 H new ATOM 111 N HIS A 8 13.425 -0.206 0.202 1.00 0.00 N ATOM 112 CA HIS A 8 12.400 -0.579 -0.768 1.00 0.00 C ATOM 113 C HIS A 8 11.373 0.518 -0.918 1.00 0.00 C ATOM 114 O HIS A 8 10.178 0.334 -0.673 1.00 0.00 O ATOM 115 CB HIS A 8 11.741 -1.860 -0.229 1.00 0.00 C ATOM 116 CG HIS A 8 11.433 -2.843 -1.321 1.00 0.00 C ATOM 117 ND1 HIS A 8 11.734 -4.202 -1.303 1.00 0.00 N ATOM 118 CD2 HIS A 8 10.796 -2.479 -2.499 1.00 0.00 C ATOM 119 CE1 HIS A 8 11.247 -4.561 -2.507 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.671 -3.600 -3.278 1.00 0.00 N ATOM 0 H HIS A 8 14.372 -0.184 -0.176 1.00 0.00 H new ATOM 0 HA HIS A 8 12.837 -0.739 -1.753 1.00 0.00 H new ATOM 0 HB2 HIS A 8 12.402 -2.327 0.502 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.821 -1.600 0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.458 -1.486 -2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.312 -5.583 -2.850 1.00 0.00 H new ATOM 0 HE2 HIS A 8 10.251 -3.691 -4.203 1.00 0.00 H new ATOM 129 N CYS A 9 11.830 1.686 -1.329 1.00 0.00 N ATOM 130 CA CYS A 9 10.942 2.806 -1.627 1.00 0.00 C ATOM 131 C CYS A 9 10.752 2.961 -3.118 1.00 0.00 C ATOM 132 O CYS A 9 11.711 3.050 -3.891 1.00 0.00 O ATOM 133 CB CYS A 9 11.515 4.077 -0.970 1.00 0.00 C ATOM 134 SG CYS A 9 11.827 3.802 0.789 1.00 0.00 S ATOM 0 H CYS A 9 12.820 1.890 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 9 9.951 2.620 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.441 4.364 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.816 4.904 -1.096 1.00 0.00 H new ATOM 139 N THR A 10 9.504 3.008 -3.544 1.00 0.00 N ATOM 140 CA THR A 10 9.175 3.041 -4.967 1.00 0.00 C ATOM 141 C THR A 10 8.586 4.377 -5.361 1.00 0.00 C ATOM 142 O THR A 10 7.430 4.478 -5.780 1.00 0.00 O ATOM 143 CB THR A 10 8.193 1.877 -5.330 1.00 0.00 C ATOM 144 OG1 THR A 10 8.532 0.697 -4.613 1.00 0.00 O ATOM 145 CG2 THR A 10 8.171 1.437 -6.810 1.00 0.00 C ATOM 0 H THR A 10 8.693 3.024 -2.925 1.00 0.00 H new ATOM 0 HA THR A 10 10.099 2.904 -5.529 1.00 0.00 H new ATOM 0 HB THR A 10 7.221 2.301 -5.076 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.908 -0.020 -4.850 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.454 0.626 -6.938 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.880 2.280 -7.436 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.163 1.094 -7.102 1.00 0.00 H new ATOM 153 N LYS A 11 9.390 5.416 -5.243 1.00 0.00 N ATOM 154 CA LYS A 11 9.036 6.765 -5.679 1.00 0.00 C ATOM 155 C LYS A 11 7.631 7.143 -5.270 1.00 0.00 C ATOM 156 O LYS A 11 6.793 7.527 -6.090 1.00 0.00 O ATOM 157 CB LYS A 11 9.213 6.865 -7.220 1.00 0.00 C ATOM 158 CG LYS A 11 8.446 5.777 -8.012 1.00 0.00 C ATOM 159 CD LYS A 11 9.317 4.639 -8.550 1.00 0.00 C ATOM 160 CE LYS A 11 8.574 3.927 -9.688 1.00 0.00 C ATOM 161 NZ LYS A 11 9.541 3.181 -10.513 1.00 0.00 N ATOM 0 H LYS A 11 10.323 5.352 -4.836 1.00 0.00 H new ATOM 0 HA LYS A 11 9.703 7.473 -5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.876 7.847 -7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.274 6.794 -7.459 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.677 5.353 -7.367 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.934 6.251 -8.850 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.267 5.032 -8.911 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.547 3.933 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.827 3.247 -9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.042 4.655 -10.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.039 2.698 -11.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.238 3.841 -10.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.030 2.477 -9.924 1.00 0.00 H new ATOM 175 N SER A 12 7.359 7.048 -3.982 1.00 0.00 N ATOM 176 CA SER A 12 6.055 7.416 -3.439 1.00 0.00 C ATOM 177 C SER A 12 5.992 7.157 -1.952 1.00 0.00 C ATOM 178 O SER A 12 5.716 8.047 -1.144 1.00 0.00 O ATOM 179 CB SER A 12 4.918 6.682 -4.193 1.00 0.00 C ATOM 180 OG SER A 12 3.625 7.241 -3.933 1.00 0.00 O ATOM 0 H SER A 12 8.026 6.717 -3.284 1.00 0.00 H new ATOM 0 HA SER A 12 5.915 8.486 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.116 6.720 -5.264 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.918 5.631 -3.906 1.00 0.00 H new ATOM 0 HG SER A 12 2.946 6.742 -4.434 1.00 0.00 H new ATOM 186 N GLY A 13 6.257 5.921 -1.570 1.00 0.00 N ATOM 187 CA GLY A 13 6.343 5.545 -0.162 1.00 0.00 C ATOM 188 C GLY A 13 7.483 4.581 0.070 1.00 0.00 C ATOM 189 O GLY A 13 8.441 4.505 -0.704 1.00 0.00 O ATOM 0 H GLY A 13 6.418 5.151 -2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.485 6.437 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.405 5.088 0.155 1.00 0.00 H new ATOM 193 N CYS A 14 7.386 3.818 1.142 1.00 0.00 N ATOM 194 CA CYS A 14 8.455 2.911 1.547 1.00 0.00 C ATOM 195 C CYS A 14 7.891 1.620 2.091 1.00 0.00 C ATOM 196 O CYS A 14 8.262 0.517 1.681 1.00 0.00 O ATOM 197 CB CYS A 14 9.354 3.637 2.567 1.00 0.00 C ATOM 198 SG CYS A 14 10.382 4.877 1.747 1.00 0.00 S ATOM 0 H CYS A 14 6.572 3.805 1.756 1.00 0.00 H new ATOM 0 HA CYS A 14 9.061 2.635 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.737 4.115 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.988 2.914 3.080 1.00 0.00 H new ATOM 203 N SER A 15 6.984 1.746 3.043 1.00 0.00 N ATOM 204 CA SER A 15 6.275 0.598 3.601 1.00 0.00 C ATOM 205 C SER A 15 7.149 -0.234 4.509 1.00 0.00 C ATOM 206 O SER A 15 6.795 -1.373 4.862 1.00 0.00 O ATOM 207 CB SER A 15 5.666 -0.267 2.464 1.00 0.00 C ATOM 208 OG SER A 15 6.428 -1.448 2.195 1.00 0.00 O ATOM 0 H SER A 15 6.716 2.641 3.453 1.00 0.00 H new ATOM 0 HA SER A 15 5.465 0.986 4.219 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.649 -0.551 2.735 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.599 0.331 1.555 1.00 0.00 H new ATOM 0 HG SER A 15 7.334 -1.197 1.919 1.00 0.00 H new ATOM 214 N VAL A 16 8.287 0.287 4.925 1.00 0.00 N ATOM 215 CA VAL A 16 9.138 -0.397 5.897 1.00 0.00 C ATOM 216 C VAL A 16 8.700 -0.085 7.307 1.00 0.00 C ATOM 217 O VAL A 16 9.100 0.915 7.912 1.00 0.00 O ATOM 218 CB VAL A 16 10.648 0.014 5.674 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.898 1.444 5.119 1.00 0.00 C ATOM 220 CG2 VAL A 16 11.523 -0.090 6.946 1.00 0.00 C ATOM 0 H VAL A 16 8.650 1.185 4.607 1.00 0.00 H new ATOM 0 HA VAL A 16 9.043 -1.473 5.749 1.00 0.00 H new ATOM 0 HB VAL A 16 10.932 -0.722 4.922 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.970 1.609 5.009 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.413 1.547 4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.487 2.180 5.810 1.00 0.00 H new ATOM 0 HG21 VAL A 16 12.544 0.209 6.710 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.122 0.566 7.718 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.520 -1.119 7.307 1.00 0.00 H new ATOM 230 N ASN A 17 7.852 -0.937 7.852 1.00 0.00 N ATOM 231 CA ASN A 17 7.425 -0.818 9.244 1.00 0.00 C ATOM 232 C ASN A 17 8.490 -1.340 10.179 1.00 0.00 C ATOM 233 O ASN A 17 9.199 -2.308 9.885 1.00 0.00 O ATOM 234 CB ASN A 17 6.087 -1.587 9.443 1.00 0.00 C ATOM 235 CG ASN A 17 4.922 -0.808 10.063 1.00 0.00 C ATOM 236 OD1 ASN A 17 5.083 0.255 10.645 1.00 0.00 O ATOM 237 ND2 ASN A 17 3.715 -1.297 9.964 1.00 0.00 N ATOM 0 H ASN A 17 7.440 -1.725 7.353 1.00 0.00 H new ATOM 0 HA ASN A 17 7.268 0.235 9.479 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.765 -1.963 8.472 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.286 -2.456 10.071 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.926 -0.793 10.369 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.562 -2.183 9.482 1.00 0.00 H new ATOM 244 N TRP A 18 8.627 -0.694 11.321 1.00 0.00 N ATOM 245 CA TRP A 18 9.637 -1.077 12.306 1.00 0.00 C ATOM 246 C TRP A 18 9.143 -2.214 13.168 1.00 0.00 C ATOM 247 O TRP A 18 9.892 -3.120 13.546 1.00 0.00 O ATOM 248 CB TRP A 18 9.977 0.158 13.187 1.00 0.00 C ATOM 249 CG TRP A 18 10.553 1.349 12.415 1.00 0.00 C ATOM 250 CD1 TRP A 18 10.072 2.674 12.464 1.00 0.00 C ATOM 251 CD2 TRP A 18 11.563 1.349 11.475 1.00 0.00 C ATOM 252 NE1 TRP A 18 10.765 3.511 11.569 1.00 0.00 N ATOM 253 CE2 TRP A 18 11.683 2.666 10.966 1.00 0.00 C ATOM 254 CE3 TRP A 18 12.389 0.306 10.982 1.00 0.00 C ATOM 255 CZ2 TRP A 18 12.637 2.951 9.964 1.00 0.00 C ATOM 256 CZ3 TRP A 18 13.268 0.596 9.938 1.00 0.00 C ATOM 257 CH2 TRP A 18 13.398 1.901 9.442 1.00 0.00 C ATOM 0 H TRP A 18 8.052 0.102 11.596 1.00 0.00 H new ATOM 0 HA TRP A 18 10.533 -1.417 11.786 1.00 0.00 H new ATOM 0 HB2 TRP A 18 9.073 0.479 13.704 1.00 0.00 H new ATOM 0 HB3 TRP A 18 10.692 -0.143 13.952 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.271 3.005 13.108 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.624 4.508 11.403 1.00 0.00 H new ATOM 0 HE3 TRP A 18 12.339 -0.687 11.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.776 3.961 9.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 13.858 -0.198 9.505 1.00 0.00 H new ATOM 0 HH2 TRP A 18 14.098 2.098 8.643 1.00 0.00 H new ATOM 268 N GLY A 19 7.862 -2.190 13.486 1.00 0.00 N ATOM 269 CA GLY A 19 7.227 -3.292 14.207 1.00 0.00 C ATOM 270 C GLY A 19 7.129 -4.515 13.322 1.00 0.00 C ATOM 271 O GLY A 19 7.444 -5.640 13.716 1.00 0.00 O ATOM 0 H GLY A 19 7.234 -1.419 13.258 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.802 -3.528 15.102 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.232 -2.993 14.537 1.00 0.00 H new ATOM 275 N GLU A 20 6.694 -4.294 12.094 1.00 0.00 N ATOM 276 CA GLU A 20 6.657 -5.340 11.077 1.00 0.00 C ATOM 277 C GLU A 20 8.045 -5.764 10.660 1.00 0.00 C ATOM 278 O GLU A 20 8.230 -6.819 10.032 1.00 0.00 O ATOM 279 CB GLU A 20 5.845 -4.811 9.860 1.00 0.00 C ATOM 280 CG GLU A 20 4.303 -5.076 9.856 1.00 0.00 C ATOM 281 CD GLU A 20 3.524 -4.856 11.155 1.00 0.00 C ATOM 282 OE1 GLU A 20 3.625 -3.839 11.828 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.710 -5.896 11.488 1.00 0.00 O ATOM 0 H GLU A 20 6.356 -3.388 11.770 1.00 0.00 H new ATOM 0 HA GLU A 20 6.175 -6.226 11.490 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.002 -3.735 9.792 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.265 -5.253 8.956 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.859 -4.440 9.090 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.144 -6.108 9.544 1.00 0.00 H new ATOM 291 N ALA A 21 9.049 -4.965 10.969 1.00 0.00 N ATOM 292 CA ALA A 21 10.439 -5.342 10.716 1.00 0.00 C ATOM 293 C ALA A 21 10.911 -6.371 11.714 1.00 0.00 C ATOM 294 O ALA A 21 11.815 -7.171 11.443 1.00 0.00 O ATOM 295 CB ALA A 21 11.283 -4.057 10.738 1.00 0.00 C ATOM 0 H ALA A 21 8.934 -4.046 11.397 1.00 0.00 H new ATOM 0 HA ALA A 21 10.541 -5.816 9.740 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.328 -4.305 10.552 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.928 -3.376 9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.192 -3.578 11.713 1.00 0.00 H new ATOM 301 N PHE A 22 10.329 -6.360 12.898 1.00 0.00 N ATOM 302 CA PHE A 22 10.588 -7.401 13.892 1.00 0.00 C ATOM 303 C PHE A 22 9.792 -8.645 13.562 1.00 0.00 C ATOM 304 O PHE A 22 10.168 -9.765 13.916 1.00 0.00 O ATOM 305 CB PHE A 22 10.204 -6.901 15.316 1.00 0.00 C ATOM 306 CG PHE A 22 11.007 -7.487 16.488 1.00 0.00 C ATOM 307 CD1 PHE A 22 10.881 -8.832 16.841 1.00 0.00 C ATOM 308 CD2 PHE A 22 11.845 -6.653 17.237 1.00 0.00 C ATOM 309 CE1 PHE A 22 11.590 -9.339 17.927 1.00 0.00 C ATOM 310 CE2 PHE A 22 12.555 -7.161 18.319 1.00 0.00 C ATOM 311 CZ PHE A 22 12.428 -8.504 18.664 1.00 0.00 C ATOM 0 H PHE A 22 9.671 -5.642 13.202 1.00 0.00 H new ATOM 0 HA PHE A 22 11.652 -7.637 13.873 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.311 -5.817 15.337 1.00 0.00 H new ATOM 0 HB3 PHE A 22 9.149 -7.120 15.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.232 -9.480 16.271 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.941 -5.610 16.973 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.491 -10.380 18.198 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.204 -6.515 18.891 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.980 -8.899 19.504 1.00 0.00 H new ATOM 321 N SER A 23 8.670 -8.449 12.896 1.00 0.00 N ATOM 322 CA SER A 23 7.891 -9.558 12.352 1.00 0.00 C ATOM 323 C SER A 23 8.548 -10.093 11.098 1.00 0.00 C ATOM 324 O SER A 23 8.389 -11.261 10.732 1.00 0.00 O ATOM 325 CB SER A 23 6.422 -9.139 12.100 1.00 0.00 C ATOM 326 OG SER A 23 5.488 -10.191 12.370 1.00 0.00 O ATOM 0 H SER A 23 8.271 -7.528 12.715 1.00 0.00 H new ATOM 0 HA SER A 23 7.869 -10.362 13.088 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.183 -8.278 12.725 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.313 -8.821 11.063 1.00 0.00 H new ATOM 0 HG SER A 23 4.578 -9.873 12.197 1.00 0.00 H new ATOM 332 N ALA A 24 9.292 -9.241 10.419 1.00 0.00 N ATOM 333 CA ALA A 24 10.088 -9.636 9.258 1.00 0.00 C ATOM 334 C ALA A 24 11.420 -10.209 9.678 1.00 0.00 C ATOM 335 O ALA A 24 11.993 -11.079 9.008 1.00 0.00 O ATOM 336 CB ALA A 24 10.231 -8.399 8.353 1.00 0.00 C ATOM 0 H ALA A 24 9.366 -8.251 10.653 1.00 0.00 H new ATOM 0 HA ALA A 24 9.594 -10.433 8.702 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.821 -8.658 7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.243 -8.061 8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.730 -7.601 8.903 1.00 0.00 H new ATOM 342 N GLY A 25 11.931 -9.753 10.806 1.00 0.00 N ATOM 343 CA GLY A 25 13.162 -10.320 11.371 1.00 0.00 C ATOM 344 C GLY A 25 12.825 -11.665 11.988 1.00 0.00 C ATOM 345 O GLY A 25 13.545 -12.658 11.886 1.00 0.00 O ATOM 0 H GLY A 25 11.523 -8.996 11.354 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.918 -10.437 10.595 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.579 -9.650 12.123 1.00 0.00 H new ATOM 349 N VAL A 26 11.670 -11.682 12.642 1.00 0.00 N ATOM 350 CA VAL A 26 11.083 -12.918 13.144 1.00 0.00 C ATOM 351 C VAL A 26 10.816 -13.874 12.000 1.00 0.00 C ATOM 352 O VAL A 26 11.030 -15.085 12.075 1.00 0.00 O ATOM 353 CB VAL A 26 9.747 -12.600 13.926 1.00 0.00 C ATOM 354 CG1 VAL A 26 8.712 -13.756 14.020 1.00 0.00 C ATOM 355 CG2 VAL A 26 9.968 -12.131 15.384 1.00 0.00 C ATOM 0 H VAL A 26 11.118 -10.847 12.838 1.00 0.00 H new ATOM 0 HA VAL A 26 11.785 -13.392 13.830 1.00 0.00 H new ATOM 0 HB VAL A 26 9.348 -11.805 13.297 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.839 -13.418 14.578 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.408 -14.054 13.017 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.162 -14.607 14.531 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.004 -11.933 15.853 1.00 0.00 H new ATOM 0 HG22 VAL A 26 10.489 -12.909 15.941 1.00 0.00 H new ATOM 0 HG23 VAL A 26 10.567 -11.220 15.386 1.00 0.00 H new ATOM 365 N HIS A 27 10.347 -13.310 10.898 1.00 0.00 N ATOM 366 CA HIS A 27 9.975 -14.073 9.711 1.00 0.00 C ATOM 367 C HIS A 27 11.184 -14.549 8.941 1.00 0.00 C ATOM 368 O HIS A 27 11.079 -15.420 8.063 1.00 0.00 O ATOM 369 CB HIS A 27 9.137 -13.122 8.836 1.00 0.00 C ATOM 370 CG HIS A 27 8.271 -13.847 7.847 1.00 0.00 C ATOM 371 ND1 HIS A 27 8.718 -14.554 6.734 1.00 0.00 N ATOM 372 CD2 HIS A 27 6.886 -13.881 7.948 1.00 0.00 C ATOM 373 CE1 HIS A 27 7.539 -14.972 6.238 1.00 0.00 C ATOM 374 NE2 HIS A 27 6.403 -14.617 6.897 1.00 0.00 N ATOM 0 H HIS A 27 10.212 -12.304 10.799 1.00 0.00 H new ATOM 0 HA HIS A 27 9.421 -14.967 9.998 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.508 -12.505 9.478 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.804 -12.447 8.300 1.00 0.00 H new ATOM 0 HD1 HIS A 27 9.666 -14.710 6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.294 -13.410 8.719 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.496 -15.573 5.342 1.00 0.00 H new ATOM 383 N ARG A 28 12.344 -13.981 9.208 1.00 0.00 N ATOM 384 CA ARG A 28 13.593 -14.468 8.625 1.00 0.00 C ATOM 385 C ARG A 28 14.159 -15.619 9.423 1.00 0.00 C ATOM 386 O ARG A 28 14.397 -16.716 8.904 1.00 0.00 O ATOM 387 CB ARG A 28 14.600 -13.289 8.542 1.00 0.00 C ATOM 388 CG ARG A 28 15.850 -13.550 7.660 1.00 0.00 C ATOM 389 CD ARG A 28 17.126 -13.750 8.488 1.00 0.00 C ATOM 390 NE ARG A 28 17.471 -12.461 9.138 1.00 0.00 N ATOM 391 CZ ARG A 28 18.303 -12.313 10.161 1.00 0.00 C ATOM 392 NH1 ARG A 28 18.932 -13.291 10.742 1.00 0.00 N ATOM 393 NH2 ARG A 28 18.495 -11.120 10.602 1.00 0.00 N ATOM 0 H ARG A 28 12.454 -13.178 9.827 1.00 0.00 H new ATOM 0 HA ARG A 28 13.399 -14.848 7.622 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.079 -12.413 8.156 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.932 -13.043 9.551 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.678 -14.434 7.045 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.991 -12.711 6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.973 -14.524 9.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 17.944 -14.083 7.849 1.00 0.00 H new ATOM 0 HE ARG A 28 17.032 -11.618 8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 28 18.800 -14.248 10.415 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.558 -13.101 11.525 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.015 -10.332 10.167 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.127 -10.962 11.387 1.00 0.00 H new ATOM 407 N LEU A 29 14.401 -15.389 10.700 1.00 0.00 N ATOM 408 CA LEU A 29 14.844 -16.450 11.602 1.00 0.00 C ATOM 409 C LEU A 29 13.897 -17.626 11.555 1.00 0.00 C ATOM 410 O LEU A 29 14.297 -18.792 11.599 1.00 0.00 O ATOM 411 CB LEU A 29 14.990 -15.913 13.054 1.00 0.00 C ATOM 412 CG LEU A 29 15.667 -14.531 13.263 1.00 0.00 C ATOM 413 CD1 LEU A 29 16.518 -14.549 14.541 1.00 0.00 C ATOM 414 CD2 LEU A 29 16.536 -14.107 12.068 1.00 0.00 C ATOM 0 H LEU A 29 14.300 -14.476 11.143 1.00 0.00 H new ATOM 0 HA LEU A 29 15.823 -16.793 11.268 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.993 -15.865 13.492 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.554 -16.650 13.626 1.00 0.00 H new ATOM 0 HG LEU A 29 14.866 -13.798 13.356 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.988 -13.575 14.679 1.00 0.00 H new ATOM 0 HD12 LEU A 29 15.882 -14.769 15.398 1.00 0.00 H new ATOM 0 HD13 LEU A 29 17.288 -15.315 14.454 1.00 0.00 H new ATOM 0 HD21 LEU A 29 16.983 -13.134 12.271 1.00 0.00 H new ATOM 0 HD22 LEU A 29 17.324 -14.843 11.912 1.00 0.00 H new ATOM 0 HD23 LEU A 29 15.917 -14.042 11.173 1.00 0.00 H new ATOM 426 N ALA A 30 12.614 -17.326 11.476 1.00 0.00 N ATOM 427 CA ALA A 30 11.577 -18.343 11.328 1.00 0.00 C ATOM 428 C ALA A 30 11.477 -18.825 9.900 1.00 0.00 C ATOM 429 O ALA A 30 11.175 -19.994 9.629 1.00 0.00 O ATOM 430 CB ALA A 30 10.256 -17.742 11.843 1.00 0.00 C ATOM 0 H ALA A 30 12.256 -16.372 11.512 1.00 0.00 H new ATOM 0 HA ALA A 30 11.823 -19.228 11.915 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.459 -18.479 11.746 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.367 -17.464 12.891 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.006 -16.858 11.257 1.00 0.00 H new ATOM 436 N ASN A 31 11.734 -17.940 8.955 1.00 0.00 N ATOM 437 CA ASN A 31 11.541 -18.255 7.536 1.00 0.00 C ATOM 438 C ASN A 31 10.169 -18.832 7.280 1.00 0.00 C ATOM 439 O ASN A 31 9.897 -19.471 6.253 1.00 0.00 O ATOM 440 CB ASN A 31 12.683 -19.233 7.111 1.00 0.00 C ATOM 441 CG ASN A 31 12.508 -20.150 5.900 1.00 0.00 C ATOM 442 OD1 ASN A 31 11.928 -21.225 5.972 1.00 0.00 O ATOM 443 ND2 ASN A 31 13.016 -19.786 4.753 1.00 0.00 N ATOM 0 H ASN A 31 12.077 -16.996 9.135 1.00 0.00 H new ATOM 0 HA ASN A 31 11.594 -17.348 6.934 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.573 -18.630 6.932 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.897 -19.870 7.969 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.925 -20.394 3.939 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.503 -18.894 4.671 1.00 0.00 H new ATOM 450 N GLY A 32 9.246 -18.603 8.199 1.00 0.00 N ATOM 451 CA GLY A 32 7.914 -19.200 8.131 1.00 0.00 C ATOM 452 C GLY A 32 7.232 -19.150 9.479 1.00 0.00 C ATOM 453 O GLY A 32 7.421 -20.015 10.338 1.00 0.00 O ATOM 0 H GLY A 32 9.393 -18.002 9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.311 -18.670 7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.991 -20.234 7.796 1.00 0.00 H new ATOM 457 N GLY A 33 6.432 -18.119 9.685 1.00 0.00 N ATOM 458 CA GLY A 33 5.742 -17.911 10.955 1.00 0.00 C ATOM 459 C GLY A 33 4.972 -19.144 11.365 1.00 0.00 C ATOM 460 O GLY A 33 5.028 -19.595 12.513 1.00 0.00 O ATOM 0 H GLY A 33 6.240 -17.403 8.984 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.467 -17.657 11.729 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.060 -17.065 10.867 1.00 0.00 H new ATOM 464 N ASN A 34 4.225 -19.697 10.426 1.00 0.00 N ATOM 465 CA ASN A 34 3.519 -20.959 10.627 1.00 0.00 C ATOM 466 C ASN A 34 2.305 -20.790 11.508 1.00 0.00 C ATOM 467 O ASN A 34 1.977 -21.639 12.341 1.00 0.00 O ATOM 468 CB ASN A 34 4.501 -22.001 11.244 1.00 0.00 C ATOM 469 CG ASN A 34 4.223 -23.478 10.950 1.00 0.00 C ATOM 470 OD1 ASN A 34 4.368 -23.960 9.836 1.00 0.00 O ATOM 471 ND2 ASN A 34 3.793 -24.243 11.918 1.00 0.00 N ATOM 0 H ASN A 34 4.088 -19.288 9.502 1.00 0.00 H new ATOM 0 HA ASN A 34 3.164 -21.313 9.659 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.506 -21.769 10.892 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.503 -21.865 12.326 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.584 -25.225 11.738 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.666 -23.858 12.854 1.00 0.00 H new ATOM 478 N GLY A 35 1.619 -19.671 11.347 1.00 0.00 N ATOM 479 CA GLY A 35 0.358 -19.439 12.044 1.00 0.00 C ATOM 480 C GLY A 35 0.253 -18.028 12.569 1.00 0.00 C ATOM 481 O GLY A 35 0.301 -17.777 13.778 1.00 0.00 O ATOM 0 H GLY A 35 1.912 -18.906 10.739 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.472 -19.636 11.366 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.267 -20.142 12.872 1.00 0.00 H new ATOM 485 N PHE A 36 0.088 -17.078 11.667 1.00 0.00 N ATOM 486 CA PHE A 36 -0.110 -15.681 12.046 1.00 0.00 C ATOM 487 C PHE A 36 -1.237 -15.060 11.256 1.00 0.00 C ATOM 488 O PHE A 36 -2.130 -14.399 11.796 1.00 0.00 O ATOM 489 CB PHE A 36 1.193 -14.866 11.787 1.00 0.00 C ATOM 490 CG PHE A 36 2.340 -15.072 12.789 1.00 0.00 C ATOM 491 CD1 PHE A 36 2.645 -16.363 13.237 1.00 0.00 C ATOM 492 CD2 PHE A 36 3.064 -13.984 13.282 1.00 0.00 C ATOM 493 CE1 PHE A 36 3.648 -16.560 14.180 1.00 0.00 C ATOM 494 CE2 PHE A 36 4.075 -14.184 14.219 1.00 0.00 C ATOM 495 CZ PHE A 36 4.364 -15.471 14.670 1.00 0.00 C ATOM 0 H PHE A 36 0.086 -17.244 10.661 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.362 -15.656 13.106 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.560 -15.116 10.792 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.936 -13.807 11.775 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.099 -17.210 12.848 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.839 -12.986 12.936 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.871 -17.556 14.532 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.635 -13.341 14.596 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.145 -15.624 15.401 1.00 0.00 H new ATOM 505 N TRP A 37 -1.207 -15.256 9.952 1.00 0.00 N ATOM 506 CA TRP A 37 -2.222 -14.702 9.058 1.00 0.00 C ATOM 507 C TRP A 37 -2.921 -15.797 8.288 1.00 0.00 C ATOM 508 O TRP A 37 -3.469 -15.577 7.040 1.00 0.00 O ATOM 509 CB TRP A 37 -1.547 -13.712 8.068 1.00 0.00 C ATOM 510 CG TRP A 37 -0.039 -13.914 7.888 1.00 0.00 C ATOM 511 CD1 TRP A 37 0.575 -14.661 6.862 1.00 0.00 C ATOM 512 CD2 TRP A 37 0.988 -13.429 8.670 1.00 0.00 C ATOM 513 NE1 TRP A 37 1.978 -14.657 6.987 1.00 0.00 N ATOM 514 CE2 TRP A 37 2.209 -13.885 8.115 1.00 0.00 C ATOM 515 CE3 TRP A 37 0.981 -12.627 9.840 1.00 0.00 C ATOM 516 CZ2 TRP A 37 3.434 -13.542 8.727 1.00 0.00 C ATOM 517 CZ3 TRP A 37 2.204 -12.304 10.429 1.00 0.00 C ATOM 518 CH2 TRP A 37 3.411 -12.781 9.899 1.00 0.00 C ATOM 519 OXT TRP A 37 -2.974 -16.895 8.840 1.00 0.00 O ATOM 0 H TRP A 37 -0.485 -15.800 9.478 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.967 -14.179 9.657 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.031 -13.805 7.096 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -1.724 -12.694 8.416 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.037 -15.173 6.078 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.664 -15.115 6.387 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.052 -12.275 10.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.372 -13.862 8.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 2.221 -11.676 11.308 1.00 0.00 H new ATOM 0 HH2 TRP A 37 4.339 -12.557 10.405 1.00 0.00 H new TER 531 TRP A 37