USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.00752) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0405 USER MOD Single : A 20 SER OG : rot -50:sc= 0.0419 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 117:sc= 0.207 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0855 X(o=-0.085,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 3.560 8.819 3.427 1.00 0.00 N ATOM 19 CA CYS A 2 3.168 7.558 2.725 1.00 0.00 C ATOM 20 C CYS A 2 2.702 6.503 3.740 1.00 0.00 C ATOM 21 O CYS A 2 2.830 6.683 4.937 1.00 0.00 O ATOM 22 CB CYS A 2 4.428 7.094 1.986 1.00 0.00 C ATOM 23 SG CYS A 2 5.691 6.569 3.174 1.00 0.00 S ATOM 0 HA CYS A 2 2.338 7.713 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.183 6.270 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.814 7.904 1.367 1.00 0.00 H new ATOM 28 N LEU A 3 2.154 5.411 3.268 1.00 0.00 N ATOM 29 CA LEU A 3 1.666 4.346 4.198 1.00 0.00 C ATOM 30 C LEU A 3 2.609 3.137 4.172 1.00 0.00 C ATOM 31 O LEU A 3 2.940 2.620 3.121 1.00 0.00 O ATOM 32 CB LEU A 3 0.278 3.961 3.671 1.00 0.00 C ATOM 33 CG LEU A 3 -0.626 5.199 3.639 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.837 4.926 2.748 1.00 0.00 C ATOM 35 CD2 LEU A 3 -1.104 5.522 5.056 1.00 0.00 C ATOM 0 H LEU A 3 2.023 5.211 2.276 1.00 0.00 H new ATOM 0 HA LEU A 3 1.628 4.690 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.363 3.536 2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.163 3.194 4.307 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.064 6.044 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.479 5.807 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.501 4.697 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.397 4.079 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.746 6.402 5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.664 4.675 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.243 5.719 5.694 1.00 0.00 H new ATOM 47 N GLU A 4 3.043 2.688 5.325 1.00 0.00 N ATOM 48 CA GLU A 4 3.971 1.512 5.384 1.00 0.00 C ATOM 49 C GLU A 4 3.214 0.206 5.098 1.00 0.00 C ATOM 50 O GLU A 4 2.055 0.218 4.734 1.00 0.00 O ATOM 51 CB GLU A 4 4.522 1.510 6.814 1.00 0.00 C ATOM 52 CG GLU A 4 5.980 1.977 6.802 1.00 0.00 C ATOM 53 CD GLU A 4 6.309 2.664 8.130 1.00 0.00 C ATOM 54 OE1 GLU A 4 6.731 1.973 9.044 1.00 0.00 O ATOM 55 OE2 GLU A 4 6.132 3.868 8.211 1.00 0.00 O ATOM 0 H GLU A 4 2.794 3.086 6.231 1.00 0.00 H new ATOM 0 HA GLU A 4 4.763 1.583 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.924 2.167 7.446 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.453 0.509 7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.644 1.127 6.646 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.145 2.666 5.974 1.00 0.00 H new ATOM 62 N ILE A 5 3.871 -0.918 5.257 1.00 0.00 N ATOM 63 CA ILE A 5 3.207 -2.237 4.993 1.00 0.00 C ATOM 64 C ILE A 5 2.026 -2.460 5.952 1.00 0.00 C ATOM 65 O ILE A 5 1.988 -1.919 7.043 1.00 0.00 O ATOM 66 CB ILE A 5 4.301 -3.293 5.226 1.00 0.00 C ATOM 67 CG1 ILE A 5 3.768 -4.683 4.857 1.00 0.00 C ATOM 68 CG2 ILE A 5 4.721 -3.290 6.699 1.00 0.00 C ATOM 69 CD1 ILE A 5 3.733 -4.838 3.336 1.00 0.00 C ATOM 0 H ILE A 5 4.843 -0.980 5.560 1.00 0.00 H new ATOM 0 HA ILE A 5 2.798 -2.288 3.984 1.00 0.00 H new ATOM 0 HB ILE A 5 5.162 -3.054 4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.402 -5.454 5.296 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.768 -4.820 5.269 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.496 -4.040 6.858 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.108 -2.306 6.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.858 -3.522 7.324 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.354 -5.827 3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.081 -4.077 2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.740 -4.720 2.935 1.00 0.00 H new ATOM 81 N PHE A 6 1.066 -3.260 5.540 1.00 0.00 N ATOM 82 CA PHE A 6 -0.130 -3.550 6.397 1.00 0.00 C ATOM 83 C PHE A 6 -0.778 -2.248 6.892 1.00 0.00 C ATOM 84 O PHE A 6 -1.185 -2.140 8.035 1.00 0.00 O ATOM 85 CB PHE A 6 0.404 -4.381 7.571 1.00 0.00 C ATOM 86 CG PHE A 6 0.678 -5.794 7.107 1.00 0.00 C ATOM 87 CD1 PHE A 6 -0.349 -6.558 6.536 1.00 0.00 C ATOM 88 CD2 PHE A 6 1.960 -6.341 7.248 1.00 0.00 C ATOM 89 CE1 PHE A 6 -0.093 -7.865 6.106 1.00 0.00 C ATOM 90 CE2 PHE A 6 2.214 -7.649 6.818 1.00 0.00 C ATOM 91 CZ PHE A 6 1.188 -8.411 6.247 1.00 0.00 C ATOM 0 H PHE A 6 1.062 -3.729 4.634 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.904 -4.084 5.845 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.317 -3.932 7.962 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.321 -4.388 8.384 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.338 -6.138 6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.752 -5.754 7.688 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.885 -8.453 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.202 -8.070 6.927 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.385 -9.420 5.915 1.00 0.00 H new ATOM 101 N LYS A 7 -0.882 -1.265 6.035 1.00 0.00 N ATOM 102 CA LYS A 7 -1.508 0.028 6.441 1.00 0.00 C ATOM 103 C LYS A 7 -2.755 0.290 5.590 1.00 0.00 C ATOM 104 O LYS A 7 -2.697 0.276 4.374 1.00 0.00 O ATOM 105 CB LYS A 7 -0.436 1.090 6.180 1.00 0.00 C ATOM 106 CG LYS A 7 -0.884 2.431 6.770 1.00 0.00 C ATOM 107 CD LYS A 7 -0.729 2.403 8.294 1.00 0.00 C ATOM 108 CE LYS A 7 -2.112 2.313 8.951 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.409 3.694 9.431 1.00 0.00 N ATOM 0 H LYS A 7 -0.559 -1.303 5.068 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.827 0.030 7.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.510 0.783 6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.265 1.192 5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.289 3.241 6.349 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.923 2.627 6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.118 1.551 8.592 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.212 3.300 8.633 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.864 1.973 8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.110 1.601 9.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.341 3.708 9.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.681 3.989 10.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.412 4.349 8.623 1.00 0.00 H new ATOM 123 N ALA A 8 -3.881 0.525 6.223 1.00 0.00 N ATOM 124 CA ALA A 8 -5.145 0.787 5.461 1.00 0.00 C ATOM 125 C ALA A 8 -4.920 1.890 4.422 1.00 0.00 C ATOM 126 O ALA A 8 -4.517 2.992 4.747 1.00 0.00 O ATOM 127 CB ALA A 8 -6.165 1.235 6.509 1.00 0.00 C ATOM 0 H ALA A 8 -3.979 0.547 7.238 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.485 -0.095 4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.118 1.445 6.023 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.300 0.444 7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.805 2.136 7.006 1.00 0.00 H new ATOM 133 N CYS A 9 -5.165 1.592 3.172 1.00 0.00 N ATOM 134 CA CYS A 9 -4.954 2.607 2.099 1.00 0.00 C ATOM 135 C CYS A 9 -6.175 2.674 1.174 1.00 0.00 C ATOM 136 O CYS A 9 -6.932 1.728 1.061 1.00 0.00 O ATOM 137 CB CYS A 9 -3.726 2.105 1.340 1.00 0.00 C ATOM 138 SG CYS A 9 -3.202 3.345 0.134 1.00 0.00 S ATOM 0 H CYS A 9 -5.503 0.686 2.848 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.814 3.613 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.915 1.898 2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.958 1.168 0.834 1.00 0.00 H new ATOM 143 N ASN A 10 -6.367 3.788 0.512 1.00 0.00 N ATOM 144 CA ASN A 10 -7.535 3.926 -0.409 1.00 0.00 C ATOM 145 C ASN A 10 -7.120 3.590 -1.848 1.00 0.00 C ATOM 146 O ASN A 10 -6.037 3.945 -2.277 1.00 0.00 O ATOM 147 CB ASN A 10 -7.963 5.394 -0.301 1.00 0.00 C ATOM 148 CG ASN A 10 -9.298 5.482 0.443 1.00 0.00 C ATOM 149 OD1 ASN A 10 -10.312 5.805 -0.144 1.00 0.00 O ATOM 150 ND2 ASN A 10 -9.341 5.205 1.718 1.00 0.00 N ATOM 0 H ASN A 10 -5.764 4.608 0.570 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.347 3.247 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.202 5.968 0.227 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.059 5.830 -1.295 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.226 5.260 2.222 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.490 4.934 2.210 1.00 0.00 H new ATOM 157 N PRO A 11 -8.002 2.916 -2.550 1.00 0.00 N ATOM 158 CA PRO A 11 -7.726 2.528 -3.960 1.00 0.00 C ATOM 159 C PRO A 11 -7.757 3.755 -4.884 1.00 0.00 C ATOM 160 O PRO A 11 -7.014 3.830 -5.845 1.00 0.00 O ATOM 161 CB PRO A 11 -8.856 1.558 -4.296 1.00 0.00 C ATOM 162 CG PRO A 11 -9.965 1.918 -3.360 1.00 0.00 C ATOM 163 CD PRO A 11 -9.327 2.458 -2.107 1.00 0.00 C ATOM 0 HA PRO A 11 -6.739 2.085 -4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.168 1.660 -5.335 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.542 0.523 -4.157 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.622 2.662 -3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.578 1.045 -3.135 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.910 3.275 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.247 1.690 -1.337 1.00 0.00 H new ATOM 171 N SER A 12 -8.603 4.718 -4.600 1.00 0.00 N ATOM 172 CA SER A 12 -8.672 5.939 -5.463 1.00 0.00 C ATOM 173 C SER A 12 -7.429 6.812 -5.249 1.00 0.00 C ATOM 174 O SER A 12 -6.923 7.414 -6.178 1.00 0.00 O ATOM 175 CB SER A 12 -9.932 6.682 -5.016 1.00 0.00 C ATOM 176 OG SER A 12 -10.282 7.643 -6.004 1.00 0.00 O ATOM 0 H SER A 12 -9.247 4.710 -3.809 1.00 0.00 H new ATOM 0 HA SER A 12 -8.706 5.688 -6.523 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.751 5.978 -4.870 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.759 7.173 -4.059 1.00 0.00 H new ATOM 0 HG SER A 12 -11.090 8.121 -5.723 1.00 0.00 H new ATOM 182 N ASN A 13 -6.934 6.883 -4.036 1.00 0.00 N ATOM 183 CA ASN A 13 -5.724 7.715 -3.769 1.00 0.00 C ATOM 184 C ASN A 13 -4.617 6.853 -3.149 1.00 0.00 C ATOM 185 O ASN A 13 -4.335 6.932 -1.967 1.00 0.00 O ATOM 186 CB ASN A 13 -6.195 8.809 -2.802 1.00 0.00 C ATOM 187 CG ASN A 13 -5.978 10.180 -3.449 1.00 0.00 C ATOM 188 OD1 ASN A 13 -5.139 10.945 -3.013 1.00 0.00 O ATOM 189 ND2 ASN A 13 -6.701 10.525 -4.480 1.00 0.00 N ATOM 0 H ASN A 13 -7.317 6.401 -3.223 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.304 8.146 -4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.249 8.670 -2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.643 8.745 -1.864 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.562 11.435 -4.919 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.405 9.884 -4.847 1.00 0.00 H new ATOM 196 N ASP A 14 -3.987 6.033 -3.955 1.00 0.00 N ATOM 197 CA ASP A 14 -2.887 5.152 -3.449 1.00 0.00 C ATOM 198 C ASP A 14 -1.733 6.007 -2.903 1.00 0.00 C ATOM 199 O ASP A 14 -1.072 6.711 -3.643 1.00 0.00 O ATOM 200 CB ASP A 14 -2.424 4.353 -4.675 1.00 0.00 C ATOM 201 CG ASP A 14 -3.277 3.087 -4.841 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.486 3.178 -4.690 1.00 0.00 O ATOM 203 OD2 ASP A 14 -2.705 2.048 -5.124 1.00 0.00 O ATOM 0 H ASP A 14 -4.189 5.935 -4.950 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.217 4.504 -2.637 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.500 4.971 -5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.374 4.080 -4.564 1.00 0.00 H new ATOM 208 N GLN A 15 -1.491 5.954 -1.616 1.00 0.00 N ATOM 209 CA GLN A 15 -0.382 6.766 -1.021 1.00 0.00 C ATOM 210 C GLN A 15 0.548 5.866 -0.196 1.00 0.00 C ATOM 211 O GLN A 15 0.819 6.128 0.961 1.00 0.00 O ATOM 212 CB GLN A 15 -1.080 7.796 -0.127 1.00 0.00 C ATOM 213 CG GLN A 15 -1.477 9.018 -0.962 1.00 0.00 C ATOM 214 CD GLN A 15 -2.035 10.108 -0.043 1.00 0.00 C ATOM 215 OE1 GLN A 15 -3.166 10.030 0.392 1.00 0.00 O ATOM 216 NE2 GLN A 15 -1.286 11.132 0.272 1.00 0.00 N ATOM 0 H GLN A 15 -2.013 5.384 -0.951 1.00 0.00 H new ATOM 0 HA GLN A 15 0.237 7.245 -1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.964 7.354 0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.417 8.097 0.684 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.612 9.395 -1.507 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.224 8.737 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.336 11.200 -0.092 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.652 11.863 0.882 1.00 0.00 H new ATOM 225 N CYS A 16 1.038 4.806 -0.788 1.00 0.00 N ATOM 226 CA CYS A 16 1.952 3.878 -0.051 1.00 0.00 C ATOM 227 C CYS A 16 3.401 4.377 -0.110 1.00 0.00 C ATOM 228 O CYS A 16 3.736 5.248 -0.892 1.00 0.00 O ATOM 229 CB CYS A 16 1.824 2.539 -0.777 1.00 0.00 C ATOM 230 SG CYS A 16 2.150 1.191 0.384 1.00 0.00 S ATOM 0 H CYS A 16 0.844 4.542 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 16 1.689 3.805 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.824 2.436 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.527 2.495 -1.609 1.00 0.00 H new ATOM 235 N CYS A 17 4.263 3.824 0.710 1.00 0.00 N ATOM 236 CA CYS A 17 5.695 4.256 0.705 1.00 0.00 C ATOM 237 C CYS A 17 6.439 3.580 -0.453 1.00 0.00 C ATOM 238 O CYS A 17 6.922 2.467 -0.329 1.00 0.00 O ATOM 239 CB CYS A 17 6.268 3.804 2.054 1.00 0.00 C ATOM 240 SG CYS A 17 5.355 4.590 3.409 1.00 0.00 S ATOM 0 H CYS A 17 4.035 3.092 1.383 1.00 0.00 H new ATOM 0 HA CYS A 17 5.799 5.333 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.203 2.719 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.324 4.066 2.116 1.00 0.00 H new ATOM 245 N LYS A 18 6.536 4.249 -1.577 1.00 0.00 N ATOM 246 CA LYS A 18 7.249 3.656 -2.751 1.00 0.00 C ATOM 247 C LYS A 18 8.732 3.434 -2.425 1.00 0.00 C ATOM 248 O LYS A 18 9.347 2.504 -2.913 1.00 0.00 O ATOM 249 CB LYS A 18 7.096 4.680 -3.877 1.00 0.00 C ATOM 250 CG LYS A 18 7.692 4.111 -5.167 1.00 0.00 C ATOM 251 CD LYS A 18 6.691 4.276 -6.312 1.00 0.00 C ATOM 252 CE LYS A 18 6.584 5.757 -6.693 1.00 0.00 C ATOM 253 NZ LYS A 18 7.687 5.991 -7.668 1.00 0.00 N ATOM 0 H LYS A 18 6.152 5.181 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 18 6.838 2.685 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.043 4.920 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.600 5.609 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.623 4.625 -5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.936 3.057 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.010 3.691 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.714 3.896 -6.012 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.613 5.980 -7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.690 6.397 -5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.967 6.992 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.503 5.397 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.362 5.747 -8.625 1.00 0.00 H new ATOM 267 N SER A 19 9.308 4.278 -1.602 1.00 0.00 N ATOM 268 CA SER A 19 10.750 4.112 -1.238 1.00 0.00 C ATOM 269 C SER A 19 10.959 2.804 -0.462 1.00 0.00 C ATOM 270 O SER A 19 12.011 2.197 -0.531 1.00 0.00 O ATOM 271 CB SER A 19 11.092 5.323 -0.364 1.00 0.00 C ATOM 272 OG SER A 19 10.061 5.530 0.596 1.00 0.00 O ATOM 0 H SER A 19 8.841 5.074 -1.167 1.00 0.00 H new ATOM 0 HA SER A 19 11.389 4.060 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.045 5.162 0.141 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.207 6.211 -0.985 1.00 0.00 H new ATOM 0 HG SER A 19 10.284 6.304 1.154 1.00 0.00 H new ATOM 278 N SER A 20 9.961 2.360 0.264 1.00 0.00 N ATOM 279 CA SER A 20 10.097 1.085 1.034 1.00 0.00 C ATOM 280 C SER A 20 9.550 -0.102 0.221 1.00 0.00 C ATOM 281 O SER A 20 9.261 -1.150 0.768 1.00 0.00 O ATOM 282 CB SER A 20 9.266 1.300 2.299 1.00 0.00 C ATOM 283 OG SER A 20 9.684 0.380 3.299 1.00 0.00 O ATOM 0 H SER A 20 9.058 2.826 0.356 1.00 0.00 H new ATOM 0 HA SER A 20 11.137 0.852 1.261 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.386 2.323 2.657 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.207 1.161 2.080 1.00 0.00 H new ATOM 0 HG SER A 20 9.713 -0.524 2.921 1.00 0.00 H new ATOM 289 N LYS A 21 9.410 0.054 -1.081 1.00 0.00 N ATOM 290 CA LYS A 21 8.888 -1.059 -1.939 1.00 0.00 C ATOM 291 C LYS A 21 7.503 -1.516 -1.452 1.00 0.00 C ATOM 292 O LYS A 21 7.261 -2.691 -1.248 1.00 0.00 O ATOM 293 CB LYS A 21 9.925 -2.187 -1.806 1.00 0.00 C ATOM 294 CG LYS A 21 10.389 -2.630 -3.196 1.00 0.00 C ATOM 295 CD LYS A 21 11.336 -1.579 -3.785 1.00 0.00 C ATOM 296 CE LYS A 21 12.756 -1.809 -3.252 1.00 0.00 C ATOM 297 NZ LYS A 21 13.433 -0.478 -3.321 1.00 0.00 N ATOM 0 H LYS A 21 9.637 0.911 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 21 8.759 -0.752 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.777 -1.843 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.491 -3.032 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.895 -3.593 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.528 -2.766 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.331 -1.640 -4.873 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.995 -0.578 -3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.734 -2.185 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.285 -2.549 -3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.408 -0.566 -2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.448 -0.147 -4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.915 0.206 -2.734 1.00 0.00 H new ATOM 311 N LEU A 22 6.594 -0.590 -1.269 1.00 0.00 N ATOM 312 CA LEU A 22 5.223 -0.959 -0.799 1.00 0.00 C ATOM 313 C LEU A 22 4.163 -0.300 -1.688 1.00 0.00 C ATOM 314 O LEU A 22 4.333 0.815 -2.148 1.00 0.00 O ATOM 315 CB LEU A 22 5.130 -0.422 0.632 1.00 0.00 C ATOM 316 CG LEU A 22 6.054 -1.229 1.550 1.00 0.00 C ATOM 317 CD1 LEU A 22 6.182 -0.518 2.898 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.469 -2.627 1.764 1.00 0.00 C ATOM 0 H LEU A 22 6.743 0.407 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 22 5.051 -2.035 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.410 0.631 0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.102 -0.486 0.988 1.00 0.00 H new ATOM 0 HG LEU A 22 7.038 -1.314 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.839 -1.092 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.600 0.477 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.198 -0.432 3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.127 -3.201 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.484 -2.543 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.379 -3.135 0.804 1.00 0.00 H new ATOM 330 N VAL A 23 3.069 -0.980 -1.926 1.00 0.00 N ATOM 331 CA VAL A 23 1.989 -0.399 -2.784 1.00 0.00 C ATOM 332 C VAL A 23 0.616 -0.679 -2.166 1.00 0.00 C ATOM 333 O VAL A 23 0.431 -1.653 -1.463 1.00 0.00 O ATOM 334 CB VAL A 23 2.116 -1.097 -4.146 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.383 -0.612 -4.856 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.191 -2.617 -3.956 1.00 0.00 C ATOM 0 H VAL A 23 2.876 -1.914 -1.563 1.00 0.00 H new ATOM 0 HA VAL A 23 2.086 0.683 -2.879 1.00 0.00 H new ATOM 0 HB VAL A 23 1.241 -0.855 -4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.471 -1.109 -5.822 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.326 0.466 -5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.255 -0.848 -4.246 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.281 -3.101 -4.928 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.059 -2.865 -3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.286 -2.967 -3.459 1.00 0.00 H new ATOM 346 N CYS A 24 -0.348 0.169 -2.425 1.00 0.00 N ATOM 347 CA CYS A 24 -1.712 -0.047 -1.853 1.00 0.00 C ATOM 348 C CYS A 24 -2.465 -1.100 -2.676 1.00 0.00 C ATOM 349 O CYS A 24 -2.783 -0.885 -3.831 1.00 0.00 O ATOM 350 CB CYS A 24 -2.408 1.311 -1.952 1.00 0.00 C ATOM 351 SG CYS A 24 -1.639 2.477 -0.801 1.00 0.00 S ATOM 0 H CYS A 24 -0.249 1.001 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.677 -0.409 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.339 1.692 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.468 1.205 -1.723 1.00 0.00 H new ATOM 356 N SER A 25 -2.747 -2.236 -2.088 1.00 0.00 N ATOM 357 CA SER A 25 -3.478 -3.309 -2.831 1.00 0.00 C ATOM 358 C SER A 25 -4.925 -3.412 -2.336 1.00 0.00 C ATOM 359 O SER A 25 -5.181 -3.441 -1.146 1.00 0.00 O ATOM 360 CB SER A 25 -2.712 -4.598 -2.524 1.00 0.00 C ATOM 361 OG SER A 25 -2.645 -5.395 -3.699 1.00 0.00 O ATOM 0 H SER A 25 -2.503 -2.467 -1.125 1.00 0.00 H new ATOM 0 HA SER A 25 -3.525 -3.107 -3.901 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.707 -4.363 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.209 -5.148 -1.725 1.00 0.00 H new ATOM 0 HG SER A 25 -2.154 -6.221 -3.507 1.00 0.00 H new ATOM 367 N ARG A 26 -5.872 -3.471 -3.242 1.00 0.00 N ATOM 368 CA ARG A 26 -7.308 -3.577 -2.830 1.00 0.00 C ATOM 369 C ARG A 26 -7.627 -5.004 -2.360 1.00 0.00 C ATOM 370 O ARG A 26 -8.458 -5.204 -1.493 1.00 0.00 O ATOM 371 CB ARG A 26 -8.117 -3.228 -4.083 1.00 0.00 C ATOM 372 CG ARG A 26 -9.571 -2.945 -3.694 1.00 0.00 C ATOM 373 CD ARG A 26 -10.469 -3.082 -4.928 1.00 0.00 C ATOM 374 NE ARG A 26 -11.788 -2.519 -4.515 1.00 0.00 N ATOM 375 CZ ARG A 26 -12.575 -1.974 -5.406 1.00 0.00 C ATOM 376 NH1 ARG A 26 -12.328 -0.767 -5.846 1.00 0.00 N ATOM 377 NH2 ARG A 26 -13.610 -2.636 -5.857 1.00 0.00 N ATOM 0 H ARG A 26 -5.712 -3.450 -4.249 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.543 -2.912 -1.999 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.686 -2.357 -4.576 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.074 -4.051 -4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.893 -3.640 -2.919 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.658 -1.941 -3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.057 -2.538 -5.778 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.563 -4.124 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.076 -2.559 -3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.522 -0.251 -5.494 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.942 -0.342 -6.541 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.803 -3.577 -5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.224 -2.211 -6.552 1.00 0.00 H new ATOM 391 N LYS A 27 -6.969 -5.995 -2.919 1.00 0.00 N ATOM 392 CA LYS A 27 -7.227 -7.411 -2.500 1.00 0.00 C ATOM 393 C LYS A 27 -6.931 -7.582 -1.003 1.00 0.00 C ATOM 394 O LYS A 27 -7.663 -8.243 -0.291 1.00 0.00 O ATOM 395 CB LYS A 27 -6.265 -8.259 -3.340 1.00 0.00 C ATOM 396 CG LYS A 27 -6.549 -9.747 -3.103 1.00 0.00 C ATOM 397 CD LYS A 27 -5.537 -10.312 -2.101 1.00 0.00 C ATOM 398 CE LYS A 27 -4.704 -11.408 -2.773 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.998 -12.099 -1.655 1.00 0.00 N ATOM 0 H LYS A 27 -6.264 -5.883 -3.648 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.265 -7.704 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.382 -8.020 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.234 -8.028 -3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.563 -9.878 -2.724 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.488 -10.293 -4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.885 -9.516 -1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.057 -10.717 -1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.337 -12.101 -3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.996 -10.984 -3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.407 -12.864 -2.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.397 -11.417 -1.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.697 -12.499 -0.997 1.00 0.00 H new ATOM 413 N THR A 28 -5.868 -6.983 -0.525 1.00 0.00 N ATOM 414 CA THR A 28 -5.523 -7.096 0.928 1.00 0.00 C ATOM 415 C THR A 28 -6.111 -5.912 1.716 1.00 0.00 C ATOM 416 O THR A 28 -6.116 -5.918 2.932 1.00 0.00 O ATOM 417 CB THR A 28 -3.990 -7.076 0.984 1.00 0.00 C ATOM 418 OG1 THR A 28 -3.510 -5.825 0.504 1.00 0.00 O ATOM 419 CG2 THR A 28 -3.430 -8.210 0.120 1.00 0.00 C ATOM 0 H THR A 28 -5.223 -6.420 -1.079 1.00 0.00 H new ATOM 0 HA THR A 28 -5.932 -8.003 1.374 1.00 0.00 H new ATOM 0 HB THR A 28 -3.664 -7.214 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.039 -5.357 1.225 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.341 -8.195 0.161 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.794 -9.167 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.756 -8.077 -0.911 1.00 0.00 H new ATOM 427 N ARG A 29 -6.608 -4.903 1.027 1.00 0.00 N ATOM 428 CA ARG A 29 -7.207 -3.706 1.710 1.00 0.00 C ATOM 429 C ARG A 29 -6.137 -2.867 2.433 1.00 0.00 C ATOM 430 O ARG A 29 -6.458 -2.002 3.225 1.00 0.00 O ATOM 431 CB ARG A 29 -8.231 -4.262 2.708 1.00 0.00 C ATOM 432 CG ARG A 29 -9.579 -3.574 2.488 1.00 0.00 C ATOM 433 CD ARG A 29 -10.621 -4.169 3.441 1.00 0.00 C ATOM 434 NE ARG A 29 -11.322 -2.994 4.034 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.136 -2.279 3.303 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.314 -2.750 2.983 1.00 0.00 N ATOM 437 NH2 ARG A 29 -11.770 -1.093 2.890 1.00 0.00 N ATOM 0 H ARG A 29 -6.623 -4.860 0.008 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.671 -3.037 0.985 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.334 -5.339 2.578 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.888 -4.096 3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.484 -2.502 2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.901 -3.704 1.455 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.318 -4.816 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.148 -4.776 4.213 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.166 -2.748 5.012 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.598 -3.676 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.949 -2.191 2.412 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.851 -0.728 3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.404 -0.534 2.319 1.00 0.00 H new ATOM 451 N TRP A 30 -4.873 -3.095 2.156 1.00 0.00 N ATOM 452 CA TRP A 30 -3.802 -2.286 2.820 1.00 0.00 C ATOM 453 C TRP A 30 -2.519 -2.291 1.976 1.00 0.00 C ATOM 454 O TRP A 30 -2.459 -2.895 0.920 1.00 0.00 O ATOM 455 CB TRP A 30 -3.569 -2.931 4.199 1.00 0.00 C ATOM 456 CG TRP A 30 -3.191 -4.380 4.072 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.168 -4.867 3.329 1.00 0.00 C ATOM 458 CD2 TRP A 30 -3.809 -5.531 4.716 1.00 0.00 C ATOM 459 NE1 TRP A 30 -2.129 -6.242 3.468 1.00 0.00 N ATOM 460 CE2 TRP A 30 -3.120 -6.699 4.313 1.00 0.00 C ATOM 461 CE3 TRP A 30 -4.896 -5.673 5.598 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -3.494 -7.963 4.772 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -5.274 -6.943 6.061 1.00 0.00 C ATOM 464 CH2 TRP A 30 -4.574 -8.085 5.649 1.00 0.00 C ATOM 0 H TRP A 30 -4.539 -3.803 1.502 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.097 -1.242 2.926 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.780 -2.393 4.725 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.473 -2.841 4.801 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.493 -4.277 2.726 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.451 -6.845 3.003 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.443 -4.799 5.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.952 -8.840 4.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.109 -7.041 6.739 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.870 -9.059 6.010 1.00 0.00 H new ATOM 475 N CYS A 31 -1.496 -1.613 2.436 1.00 0.00 N ATOM 476 CA CYS A 31 -0.213 -1.561 1.668 1.00 0.00 C ATOM 477 C CYS A 31 0.496 -2.920 1.706 1.00 0.00 C ATOM 478 O CYS A 31 0.663 -3.515 2.753 1.00 0.00 O ATOM 479 CB CYS A 31 0.630 -0.497 2.372 1.00 0.00 C ATOM 480 SG CYS A 31 0.469 1.077 1.496 1.00 0.00 S ATOM 0 H CYS A 31 -1.494 -1.092 3.313 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.377 -1.324 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.304 -0.385 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.675 -0.805 2.399 1.00 0.00 H new ATOM 485 N LYS A 32 0.916 -3.407 0.565 1.00 0.00 N ATOM 486 CA LYS A 32 1.620 -4.723 0.515 1.00 0.00 C ATOM 487 C LYS A 32 2.923 -4.588 -0.280 1.00 0.00 C ATOM 488 O LYS A 32 3.058 -3.717 -1.119 1.00 0.00 O ATOM 489 CB LYS A 32 0.645 -5.665 -0.197 1.00 0.00 C ATOM 490 CG LYS A 32 1.180 -7.101 -0.147 1.00 0.00 C ATOM 491 CD LYS A 32 0.182 -7.999 0.588 1.00 0.00 C ATOM 492 CE LYS A 32 0.056 -9.336 -0.150 1.00 0.00 C ATOM 493 NZ LYS A 32 -0.515 -10.283 0.851 1.00 0.00 N ATOM 0 H LYS A 32 0.800 -2.946 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 32 1.889 -5.092 1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.335 -5.616 0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.514 -5.352 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.343 -7.474 -1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.145 -7.122 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.514 -8.167 1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.790 -7.510 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.593 -9.245 -1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.026 -9.680 -0.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.629 -11.221 0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.127 -10.355 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.441 -9.934 1.170 1.00 0.00 H new ATOM 507 N TYR A 33 3.883 -5.442 -0.019 1.00 0.00 N ATOM 508 CA TYR A 33 5.183 -5.364 -0.756 1.00 0.00 C ATOM 509 C TYR A 33 4.963 -5.548 -2.261 1.00 0.00 C ATOM 510 O TYR A 33 4.173 -6.369 -2.689 1.00 0.00 O ATOM 511 CB TYR A 33 6.041 -6.502 -0.196 1.00 0.00 C ATOM 512 CG TYR A 33 7.276 -5.924 0.454 1.00 0.00 C ATOM 513 CD1 TYR A 33 8.374 -5.554 -0.334 1.00 0.00 C ATOM 514 CD2 TYR A 33 7.322 -5.754 1.842 1.00 0.00 C ATOM 515 CE1 TYR A 33 9.516 -5.016 0.268 1.00 0.00 C ATOM 516 CE2 TYR A 33 8.464 -5.215 2.444 1.00 0.00 C ATOM 517 CZ TYR A 33 9.561 -4.846 1.657 1.00 0.00 C ATOM 518 OH TYR A 33 10.687 -4.314 2.251 1.00 0.00 O ATOM 0 H TYR A 33 3.822 -6.189 0.672 1.00 0.00 H new ATOM 0 HA TYR A 33 5.662 -4.394 -0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.470 -7.079 0.531 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.324 -7.187 -0.996 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.338 -5.684 -1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.475 -6.039 2.449 1.00 0.00 H new ATOM 0 HE1 TYR A 33 10.363 -4.732 -0.339 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.499 -5.084 3.515 1.00 0.00 H new ATOM 0 HH TYR A 33 10.552 -4.263 3.220 1.00 0.00 H new ATOM 528 N GLN A 34 5.662 -4.785 -3.064 1.00 0.00 N ATOM 529 CA GLN A 34 5.505 -4.903 -4.549 1.00 0.00 C ATOM 530 C GLN A 34 6.517 -5.908 -5.117 1.00 0.00 C ATOM 531 O GLN A 34 7.299 -5.594 -5.997 1.00 0.00 O ATOM 532 CB GLN A 34 5.760 -3.493 -5.100 1.00 0.00 C ATOM 533 CG GLN A 34 7.147 -3.000 -4.667 1.00 0.00 C ATOM 534 CD GLN A 34 7.799 -2.228 -5.815 1.00 0.00 C ATOM 535 OE1 GLN A 34 7.777 -1.014 -5.833 1.00 0.00 O ATOM 536 NE2 GLN A 34 8.382 -2.886 -6.780 1.00 0.00 N ATOM 0 H GLN A 34 6.336 -4.084 -2.756 1.00 0.00 H new ATOM 0 HA GLN A 34 4.516 -5.267 -4.828 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.692 -3.502 -6.188 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.993 -2.808 -4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 34 7.059 -2.360 -3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.773 -3.846 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.400 -3.906 -6.764 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.820 -2.380 -7.550 1.00 0.00 H new