USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 207 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 11 SER OG : rot 180:sc= 0.116 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0445 USER MOD Single : A 16 THR OG1 : rot 50:sc= 1.31 USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0348) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.134 (180deg=-0.749) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 24 SER OG : rot -115:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 1.57 K(o=1.6,f=-10!) USER MOD Single : A 31 ASN : amide:sc=-0.00222 K(o=-0.0022,f=-1.5!) USER MOD Single : A 32 ASN : amide:sc= 0.871 K(o=0.87,f=-0.61) USER MOD Single : A 33 GLN : amide:sc= -1.59 K(o=-1.6,f=-9.7!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N LEU A 3 3.263 -0.497 6.810 1.00 0.00 N ATOM 28 CA LEU A 3 3.768 0.752 6.283 1.00 0.00 C ATOM 29 C LEU A 3 4.962 0.442 5.401 1.00 0.00 C ATOM 30 O LEU A 3 5.789 -0.387 5.776 1.00 0.00 O ATOM 31 CB LEU A 3 4.059 1.761 7.402 1.00 0.00 C ATOM 32 CG LEU A 3 5.214 1.390 8.349 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.603 2.621 9.173 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.871 0.246 9.317 1.00 0.00 C ATOM 0 HA LEU A 3 3.014 1.244 5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.282 2.726 6.947 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.154 1.889 7.995 1.00 0.00 H new ATOM 0 HG LEU A 3 6.035 1.047 7.719 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.421 2.365 9.846 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.921 3.421 8.504 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.745 2.955 9.756 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.731 0.038 9.954 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.022 0.536 9.936 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.616 -0.648 8.748 1.00 0.00 H new ATOM 45 N ILE A 4 4.975 1.006 4.192 1.00 0.00 N ATOM 46 CA ILE A 4 5.808 0.515 3.123 1.00 0.00 C ATOM 47 C ILE A 4 6.524 1.703 2.475 1.00 0.00 C ATOM 48 O ILE A 4 6.147 2.854 2.702 1.00 0.00 O ATOM 49 CB ILE A 4 4.886 -0.276 2.181 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.170 0.604 1.157 1.00 0.00 C ATOM 51 CG2 ILE A 4 3.825 -1.097 2.949 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.466 0.104 -0.245 1.00 0.00 C ATOM 0 H ILE A 4 4.405 1.813 3.939 1.00 0.00 H new ATOM 0 HA ILE A 4 6.601 -0.157 3.452 1.00 0.00 H new ATOM 0 HB ILE A 4 5.557 -0.952 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.095 0.589 1.339 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.497 1.639 1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.199 -1.637 2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.323 -1.808 3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.204 -0.425 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.954 0.734 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.540 0.142 -0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.117 -0.924 -0.346 1.00 0.00 H new ATOM 63 N ASP A 5 7.543 1.427 1.667 1.00 0.00 N ATOM 64 CA ASP A 5 8.481 2.398 1.129 1.00 0.00 C ATOM 65 C ASP A 5 8.422 2.471 -0.400 1.00 0.00 C ATOM 66 O ASP A 5 9.384 2.889 -1.041 1.00 0.00 O ATOM 67 CB ASP A 5 9.885 1.984 1.578 1.00 0.00 C ATOM 68 CG ASP A 5 10.302 0.611 1.051 1.00 0.00 C ATOM 69 OD1 ASP A 5 9.405 -0.261 0.963 1.00 0.00 O ATOM 70 OD2 ASP A 5 11.507 0.450 0.778 1.00 0.00 O ATOM 0 H ASP A 5 7.744 0.476 1.357 1.00 0.00 H new ATOM 0 HA ASP A 5 8.222 3.389 1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 5 10.603 2.730 1.239 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.924 1.976 2.667 1.00 0.00 H new ATOM 74 N VAL A 6 7.277 2.099 -0.976 1.00 0.00 N ATOM 75 CA VAL A 6 7.055 2.102 -2.419 1.00 0.00 C ATOM 76 C VAL A 6 5.940 3.090 -2.779 1.00 0.00 C ATOM 77 O VAL A 6 4.881 3.108 -2.148 1.00 0.00 O ATOM 78 CB VAL A 6 6.771 0.685 -2.951 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.747 0.676 -4.487 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.842 -0.307 -2.469 1.00 0.00 C ATOM 0 H VAL A 6 6.467 1.783 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 6 7.969 2.436 -2.910 1.00 0.00 H new ATOM 0 HB VAL A 6 5.797 0.382 -2.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.545 -0.335 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.966 1.348 -4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.713 1.008 -4.868 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.619 -1.301 -2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.821 0.012 -2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.847 -0.337 -1.379 1.00 0.00 H new ATOM 90 N LYS A 7 6.211 3.903 -3.807 1.00 0.00 N ATOM 91 CA LYS A 7 5.372 4.978 -4.314 1.00 0.00 C ATOM 92 C LYS A 7 3.899 4.603 -4.492 1.00 0.00 C ATOM 93 O LYS A 7 3.587 3.483 -4.897 1.00 0.00 O ATOM 94 CB LYS A 7 5.971 5.493 -5.633 1.00 0.00 C ATOM 95 CG LYS A 7 6.053 4.411 -6.724 1.00 0.00 C ATOM 96 CD LYS A 7 6.789 4.911 -7.975 1.00 0.00 C ATOM 97 CE LYS A 7 6.038 6.064 -8.661 1.00 0.00 C ATOM 98 NZ LYS A 7 6.666 6.448 -9.942 1.00 0.00 N ATOM 0 H LYS A 7 7.079 3.816 -4.336 1.00 0.00 H new ATOM 0 HA LYS A 7 5.367 5.763 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.368 6.324 -5.999 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.970 5.884 -5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.566 3.535 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.046 4.095 -6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.790 5.243 -7.699 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.910 4.087 -8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.004 5.769 -8.838 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.013 6.927 -7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.129 7.228 -10.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.645 6.755 -9.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.667 5.632 -10.587 1.00 0.00 H new ATOM 108 N CYS A 8 3.001 5.571 -4.265 1.00 0.00 N ATOM 109 CA CYS A 8 1.588 5.453 -4.636 1.00 0.00 C ATOM 110 C CYS A 8 1.300 6.282 -5.866 1.00 0.00 C ATOM 111 O CYS A 8 1.576 7.475 -5.884 1.00 0.00 O ATOM 112 CB CYS A 8 0.682 5.904 -3.511 1.00 0.00 C ATOM 113 SG CYS A 8 -0.694 7.041 -3.845 1.00 0.00 S ATOM 0 H CYS A 8 3.236 6.458 -3.819 1.00 0.00 H new ATOM 0 HA CYS A 8 1.390 4.401 -4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.258 5.008 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.313 6.374 -2.756 1.00 0.00 H new ATOM 117 N PHE A 9 0.667 5.679 -6.856 1.00 0.00 N ATOM 118 CA PHE A 9 -0.084 6.404 -7.866 1.00 0.00 C ATOM 119 C PHE A 9 -1.565 6.463 -7.455 1.00 0.00 C ATOM 120 O PHE A 9 -2.343 7.195 -8.061 1.00 0.00 O ATOM 121 CB PHE A 9 0.105 5.696 -9.216 1.00 0.00 C ATOM 122 CG PHE A 9 0.109 6.613 -10.423 1.00 0.00 C ATOM 123 CD1 PHE A 9 -1.100 6.963 -11.057 1.00 0.00 C ATOM 124 CD2 PHE A 9 1.329 7.082 -10.943 1.00 0.00 C ATOM 125 CE1 PHE A 9 -1.084 7.760 -12.214 1.00 0.00 C ATOM 126 CE2 PHE A 9 1.346 7.876 -12.104 1.00 0.00 C ATOM 127 CZ PHE A 9 0.139 8.211 -12.743 1.00 0.00 C ATOM 0 H PHE A 9 0.659 4.667 -6.983 1.00 0.00 H new ATOM 0 HA PHE A 9 0.275 7.429 -7.959 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.046 5.146 -9.193 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.691 4.961 -9.339 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.040 6.618 -10.653 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.256 6.832 -10.449 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.012 8.027 -12.698 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.285 8.228 -12.504 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.151 8.814 -13.639 1.00 0.00 H new ATOM 136 N ALA A 10 -1.962 5.697 -6.427 1.00 0.00 N ATOM 137 CA ALA A 10 -3.316 5.604 -5.897 1.00 0.00 C ATOM 138 C ALA A 10 -3.264 4.711 -4.657 1.00 0.00 C ATOM 139 O ALA A 10 -2.258 4.050 -4.424 1.00 0.00 O ATOM 140 CB ALA A 10 -4.267 5.000 -6.940 1.00 0.00 C ATOM 0 H ALA A 10 -1.308 5.098 -5.923 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.690 6.596 -5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.273 4.940 -6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.280 5.630 -7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.925 4.001 -7.209 1.00 0.00 H new ATOM 146 N SER A 11 -4.339 4.662 -3.870 1.00 0.00 N ATOM 147 CA SER A 11 -4.557 3.717 -2.782 1.00 0.00 C ATOM 148 C SER A 11 -4.668 2.287 -3.299 1.00 0.00 C ATOM 149 O SER A 11 -4.121 1.367 -2.696 1.00 0.00 O ATOM 150 CB SER A 11 -5.869 4.133 -2.108 1.00 0.00 C ATOM 151 OG SER A 11 -6.781 4.568 -3.106 1.00 0.00 O ATOM 0 H SER A 11 -5.117 5.312 -3.982 1.00 0.00 H new ATOM 0 HA SER A 11 -3.718 3.737 -2.087 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.290 3.295 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.687 4.932 -1.390 1.00 0.00 H new ATOM 0 HG SER A 11 -7.625 4.835 -2.684 1.00 0.00 H new ATOM 156 N SER A 12 -5.394 2.081 -4.396 1.00 0.00 N ATOM 157 CA SER A 12 -5.616 0.752 -4.945 1.00 0.00 C ATOM 158 C SER A 12 -4.285 0.042 -5.207 1.00 0.00 C ATOM 159 O SER A 12 -4.137 -1.140 -4.910 1.00 0.00 O ATOM 160 CB SER A 12 -6.480 0.884 -6.199 1.00 0.00 C ATOM 161 OG SER A 12 -6.062 2.012 -6.951 1.00 0.00 O ATOM 0 H SER A 12 -5.842 2.830 -4.925 1.00 0.00 H new ATOM 0 HA SER A 12 -6.149 0.127 -4.229 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.400 -0.019 -6.804 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.529 0.989 -5.921 1.00 0.00 H new ATOM 0 HG SER A 12 -6.617 2.093 -7.755 1.00 0.00 H new ATOM 166 N GLU A 13 -3.299 0.800 -5.687 1.00 0.00 N ATOM 167 CA GLU A 13 -1.896 0.414 -5.754 1.00 0.00 C ATOM 168 C GLU A 13 -1.479 -0.447 -4.562 1.00 0.00 C ATOM 169 O GLU A 13 -0.962 -1.542 -4.729 1.00 0.00 O ATOM 170 CB GLU A 13 -1.077 1.693 -5.662 1.00 0.00 C ATOM 171 CG GLU A 13 0.404 1.490 -6.004 1.00 0.00 C ATOM 172 CD GLU A 13 0.680 1.921 -7.432 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.613 3.149 -7.650 1.00 0.00 O ATOM 174 OE2 GLU A 13 0.913 1.028 -8.273 1.00 0.00 O ATOM 0 H GLU A 13 -3.466 1.737 -6.054 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.738 -0.149 -6.674 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.500 2.437 -6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.158 2.096 -4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.025 2.065 -5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.673 0.442 -5.875 1.00 0.00 H new ATOM 179 N CYS A 14 -1.696 0.084 -3.354 1.00 0.00 N ATOM 180 CA CYS A 14 -1.246 -0.405 -2.078 1.00 0.00 C ATOM 181 C CYS A 14 -1.890 -1.743 -1.825 1.00 0.00 C ATOM 182 O CYS A 14 -1.321 -2.606 -1.166 1.00 0.00 O ATOM 183 CB CYS A 14 -1.720 0.558 -0.989 1.00 0.00 C ATOM 184 SG CYS A 14 -1.462 2.302 -1.240 1.00 0.00 S ATOM 0 H CYS A 14 -2.240 0.941 -3.253 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.159 -0.489 -2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.788 0.397 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.226 0.278 -0.059 1.00 0.00 H new ATOM 188 N TRP A 15 -3.100 -1.899 -2.357 1.00 0.00 N ATOM 189 CA TRP A 15 -3.825 -3.147 -2.223 1.00 0.00 C ATOM 190 C TRP A 15 -3.050 -4.196 -3.007 1.00 0.00 C ATOM 191 O TRP A 15 -2.531 -5.155 -2.439 1.00 0.00 O ATOM 192 CB TRP A 15 -5.272 -3.025 -2.721 1.00 0.00 C ATOM 193 CG TRP A 15 -6.162 -1.995 -2.108 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.821 -1.134 -1.131 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.544 -1.678 -2.450 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.892 -0.322 -0.831 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.982 -0.602 -1.624 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.476 -2.195 -3.372 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.273 -0.063 -1.708 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.770 -1.654 -3.480 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.171 -0.591 -2.650 1.00 0.00 C ATOM 0 H TRP A 15 -3.592 -1.176 -2.882 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.900 -3.430 -1.173 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.236 -2.833 -3.793 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.750 -3.995 -2.586 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.853 -1.087 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.879 0.399 -0.109 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.192 -3.021 -4.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.573 0.746 -1.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.461 -2.058 -4.205 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.167 -0.182 -2.737 1.00 0.00 H new ATOM 211 N THR A 16 -2.944 -4.008 -4.322 1.00 0.00 N ATOM 212 CA THR A 16 -2.164 -4.868 -5.193 1.00 0.00 C ATOM 213 C THR A 16 -0.720 -5.008 -4.699 1.00 0.00 C ATOM 214 O THR A 16 -0.136 -6.070 -4.883 1.00 0.00 O ATOM 215 CB THR A 16 -2.239 -4.314 -6.622 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.418 -2.913 -6.600 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.441 -4.905 -7.365 1.00 0.00 C ATOM 0 H THR A 16 -3.406 -3.242 -4.813 1.00 0.00 H new ATOM 0 HA THR A 16 -2.580 -5.875 -5.183 1.00 0.00 H new ATOM 0 HB THR A 16 -1.307 -4.579 -7.121 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.756 -2.508 -6.002 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.478 -4.501 -8.377 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.343 -5.990 -7.411 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.359 -4.646 -6.837 1.00 0.00 H new ATOM 225 N ALA A 17 -0.137 -3.992 -4.058 1.00 0.00 N ATOM 226 CA ALA A 17 1.215 -4.084 -3.533 1.00 0.00 C ATOM 227 C ALA A 17 1.266 -5.114 -2.413 1.00 0.00 C ATOM 228 O ALA A 17 2.012 -6.091 -2.486 1.00 0.00 O ATOM 229 CB ALA A 17 1.720 -2.708 -3.074 1.00 0.00 C ATOM 0 H ALA A 17 -0.589 -3.093 -3.893 1.00 0.00 H new ATOM 0 HA ALA A 17 1.884 -4.417 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.734 -2.804 -2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.719 -2.020 -3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.066 -2.323 -2.291 1.00 0.00 H new ATOM 235 N CYS A 18 0.438 -4.921 -1.388 1.00 0.00 N ATOM 236 CA CYS A 18 0.381 -5.834 -0.257 1.00 0.00 C ATOM 237 C CYS A 18 0.060 -7.240 -0.718 1.00 0.00 C ATOM 238 O CYS A 18 0.556 -8.218 -0.162 1.00 0.00 O ATOM 239 CB CYS A 18 -0.667 -5.403 0.763 1.00 0.00 C ATOM 240 SG CYS A 18 -0.100 -5.780 2.441 1.00 0.00 S ATOM 0 H CYS A 18 -0.206 -4.133 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 18 1.363 -5.813 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.859 -4.334 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.609 -5.915 0.566 1.00 0.00 H new ATOM 244 N LYS A 19 -0.786 -7.343 -1.744 1.00 0.00 N ATOM 245 CA LYS A 19 -1.118 -8.609 -2.348 1.00 0.00 C ATOM 246 C LYS A 19 0.104 -9.259 -2.985 1.00 0.00 C ATOM 247 O LYS A 19 0.471 -10.378 -2.640 1.00 0.00 O ATOM 248 CB LYS A 19 -2.228 -8.369 -3.363 1.00 0.00 C ATOM 249 CG LYS A 19 -3.541 -8.229 -2.633 1.00 0.00 C ATOM 250 CD LYS A 19 -4.749 -8.880 -3.320 1.00 0.00 C ATOM 251 CE LYS A 19 -5.241 -8.141 -4.572 1.00 0.00 C ATOM 252 NZ LYS A 19 -5.851 -6.835 -4.241 1.00 0.00 N ATOM 0 H LYS A 19 -1.254 -6.544 -2.171 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.466 -9.307 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.021 -7.468 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.277 -9.197 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.433 -8.663 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.750 -7.168 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.488 -9.902 -3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.569 -8.942 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.405 -7.988 -5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.970 -8.760 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.245 -6.408 -5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.611 -6.973 -3.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.126 -6.204 -3.842 1.00 0.00 H new ATOM 262 N LYS A 20 0.720 -8.548 -3.922 1.00 0.00 N ATOM 263 CA LYS A 20 1.900 -9.013 -4.639 1.00 0.00 C ATOM 264 C LYS A 20 3.017 -9.434 -3.683 1.00 0.00 C ATOM 265 O LYS A 20 3.704 -10.413 -3.956 1.00 0.00 O ATOM 266 CB LYS A 20 2.399 -7.950 -5.626 1.00 0.00 C ATOM 267 CG LYS A 20 1.509 -7.887 -6.877 1.00 0.00 C ATOM 268 CD LYS A 20 1.822 -6.686 -7.785 1.00 0.00 C ATOM 269 CE LYS A 20 2.933 -6.935 -8.819 1.00 0.00 C ATOM 270 NZ LYS A 20 4.243 -7.244 -8.209 1.00 0.00 N ATOM 0 H LYS A 20 0.409 -7.620 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 20 1.606 -9.896 -5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.413 -6.976 -5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.425 -8.175 -5.918 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.631 -8.807 -7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.464 -7.839 -6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.912 -6.399 -8.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.109 -5.840 -7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.638 -7.761 -9.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.034 -6.054 -9.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.997 -7.085 -8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.397 -6.627 -7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.258 -8.238 -7.903 1.00 0.00 H new ATOM 280 N VAL A 21 3.230 -8.698 -2.591 1.00 0.00 N ATOM 281 CA VAL A 21 4.227 -8.994 -1.611 1.00 0.00 C ATOM 282 C VAL A 21 3.769 -10.190 -0.781 1.00 0.00 C ATOM 283 O VAL A 21 4.455 -11.209 -0.743 1.00 0.00 O ATOM 284 CB VAL A 21 4.323 -7.702 -0.798 1.00 0.00 C ATOM 285 CG1 VAL A 21 5.096 -7.909 0.469 1.00 0.00 C ATOM 286 CG2 VAL A 21 5.008 -6.594 -1.606 1.00 0.00 C ATOM 0 H VAL A 21 2.689 -7.861 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 21 5.200 -9.273 -2.016 1.00 0.00 H new ATOM 0 HB VAL A 21 3.302 -7.407 -0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.145 -6.971 1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.600 -8.665 1.078 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.106 -8.242 0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.063 -5.686 -1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.015 -6.911 -1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.434 -6.395 -2.511 1.00 0.00 H new ATOM 296 N THR A 22 2.645 -10.036 -0.073 1.00 0.00 N ATOM 297 CA THR A 22 2.270 -10.872 1.037 1.00 0.00 C ATOM 298 C THR A 22 0.967 -11.632 0.736 1.00 0.00 C ATOM 299 O THR A 22 0.852 -12.808 1.071 1.00 0.00 O ATOM 300 CB THR A 22 2.204 -9.967 2.281 1.00 0.00 C ATOM 301 OG1 THR A 22 3.477 -9.899 2.888 1.00 0.00 O ATOM 302 CG2 THR A 22 1.197 -10.451 3.310 1.00 0.00 C ATOM 0 H THR A 22 1.964 -9.304 -0.273 1.00 0.00 H new ATOM 0 HA THR A 22 3.003 -11.657 1.222 1.00 0.00 H new ATOM 0 HB THR A 22 1.882 -8.984 1.938 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.432 -9.321 3.678 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.195 -9.774 4.164 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.203 -10.474 2.863 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.469 -11.453 3.642 1.00 0.00 H new ATOM 310 N GLY A 23 -0.034 -10.955 0.158 1.00 0.00 N ATOM 311 CA GLY A 23 -1.363 -11.502 -0.121 1.00 0.00 C ATOM 312 C GLY A 23 -2.483 -10.666 0.511 1.00 0.00 C ATOM 313 O GLY A 23 -3.638 -10.715 0.080 1.00 0.00 O ATOM 0 H GLY A 23 0.064 -9.983 -0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.514 -11.551 -1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.419 -12.523 0.255 1.00 0.00 H new ATOM 317 N SER A 24 -2.155 -9.878 1.536 1.00 0.00 N ATOM 318 CA SER A 24 -3.130 -9.274 2.436 1.00 0.00 C ATOM 319 C SER A 24 -3.614 -7.959 1.837 1.00 0.00 C ATOM 320 O SER A 24 -3.221 -6.884 2.278 1.00 0.00 O ATOM 321 CB SER A 24 -2.511 -9.095 3.830 1.00 0.00 C ATOM 322 OG SER A 24 -3.518 -8.783 4.769 1.00 0.00 O ATOM 0 H SER A 24 -1.190 -9.640 1.765 1.00 0.00 H new ATOM 0 HA SER A 24 -3.997 -9.924 2.554 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.995 -10.008 4.128 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.765 -8.300 3.807 1.00 0.00 H new ATOM 0 HG SER A 24 -3.374 -7.877 5.114 1.00 0.00 H new ATOM 327 N GLY A 25 -4.431 -8.041 0.790 1.00 0.00 N ATOM 328 CA GLY A 25 -4.648 -6.935 -0.134 1.00 0.00 C ATOM 329 C GLY A 25 -5.501 -5.761 0.360 1.00 0.00 C ATOM 330 O GLY A 25 -6.289 -5.237 -0.422 1.00 0.00 O ATOM 0 H GLY A 25 -4.962 -8.880 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.673 -6.544 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.114 -7.335 -1.035 1.00 0.00 H new ATOM 334 N GLN A 26 -5.377 -5.354 1.625 1.00 0.00 N ATOM 335 CA GLN A 26 -6.146 -4.307 2.272 1.00 0.00 C ATOM 336 C GLN A 26 -5.198 -3.176 2.662 1.00 0.00 C ATOM 337 O GLN A 26 -4.254 -3.430 3.406 1.00 0.00 O ATOM 338 CB GLN A 26 -6.763 -4.915 3.536 1.00 0.00 C ATOM 339 CG GLN A 26 -7.638 -6.107 3.150 1.00 0.00 C ATOM 340 CD GLN A 26 -8.556 -6.546 4.286 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.340 -6.206 5.443 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.594 -7.313 3.968 1.00 0.00 N ATOM 0 H GLN A 26 -4.695 -5.776 2.256 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.922 -3.916 1.614 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.977 -5.233 4.221 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.358 -4.167 4.060 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.240 -5.845 2.280 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.001 -6.942 2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.751 -7.582 2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.234 -7.633 4.695 1.00 0.00 H new ATOM 349 N GLY A 27 -5.426 -1.946 2.202 1.00 0.00 N ATOM 350 CA GLY A 27 -4.516 -0.851 2.504 1.00 0.00 C ATOM 351 C GLY A 27 -5.039 0.480 1.985 1.00 0.00 C ATOM 352 O GLY A 27 -6.204 0.583 1.606 1.00 0.00 O ATOM 0 H GLY A 27 -6.226 -1.688 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.369 -0.788 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.541 -1.056 2.061 1.00 0.00 H new ATOM 356 N LYS A 28 -4.179 1.499 1.953 1.00 0.00 N ATOM 357 CA LYS A 28 -4.470 2.813 1.401 1.00 0.00 C ATOM 358 C LYS A 28 -3.143 3.544 1.263 1.00 0.00 C ATOM 359 O LYS A 28 -2.207 3.262 2.011 1.00 0.00 O ATOM 360 CB LYS A 28 -5.444 3.575 2.325 1.00 0.00 C ATOM 361 CG LYS A 28 -6.136 4.752 1.624 1.00 0.00 C ATOM 362 CD LYS A 28 -7.173 5.396 2.554 1.00 0.00 C ATOM 363 CE LYS A 28 -7.979 6.468 1.803 1.00 0.00 C ATOM 364 NZ LYS A 28 -9.008 7.097 2.660 1.00 0.00 N ATOM 0 H LYS A 28 -3.232 1.425 2.324 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.954 2.735 0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.201 2.884 2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.898 3.946 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.394 5.494 1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.622 4.405 0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.846 4.632 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.672 5.844 3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.301 7.235 1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.458 6.017 0.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.526 7.813 2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.672 6.370 2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.550 7.551 3.476 1.00 0.00 H new ATOM 374 N CYS A 29 -3.048 4.445 0.279 1.00 0.00 N ATOM 375 CA CYS A 29 -1.809 5.157 0.040 1.00 0.00 C ATOM 376 C CYS A 29 -1.789 6.411 0.899 1.00 0.00 C ATOM 377 O CYS A 29 -2.839 6.871 1.357 1.00 0.00 O ATOM 378 CB CYS A 29 -1.560 5.512 -1.431 1.00 0.00 C ATOM 379 SG CYS A 29 -1.633 7.218 -1.993 1.00 0.00 S ATOM 0 H CYS A 29 -3.810 4.690 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.998 4.483 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.571 5.132 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.282 4.949 -2.023 1.00 0.00 H new ATOM 383 N GLN A 30 -0.603 6.971 1.100 1.00 0.00 N ATOM 384 CA GLN A 30 -0.403 8.231 1.771 1.00 0.00 C ATOM 385 C GLN A 30 0.668 8.978 0.989 1.00 0.00 C ATOM 386 O GLN A 30 1.812 8.526 0.945 1.00 0.00 O ATOM 387 CB GLN A 30 0.066 7.954 3.205 1.00 0.00 C ATOM 388 CG GLN A 30 -0.103 9.174 4.116 1.00 0.00 C ATOM 389 CD GLN A 30 0.275 8.859 5.560 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.858 7.817 5.861 1.00 0.00 O ATOM 391 NE2 GLN A 30 -0.053 9.757 6.484 1.00 0.00 N ATOM 0 H GLN A 30 0.267 6.541 0.788 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.317 8.823 1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.498 7.116 3.614 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.114 7.656 3.191 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.517 9.991 3.748 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.137 9.516 4.077 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.536 10.614 6.214 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.178 9.589 7.463 1.00 0.00 H new ATOM 398 N ASN A 31 0.319 10.120 0.395 1.00 0.00 N ATOM 399 CA ASN A 31 1.284 11.085 -0.122 1.00 0.00 C ATOM 400 C ASN A 31 1.951 10.579 -1.412 1.00 0.00 C ATOM 401 O ASN A 31 1.601 10.991 -2.514 1.00 0.00 O ATOM 402 CB ASN A 31 2.292 11.432 0.997 1.00 0.00 C ATOM 403 CG ASN A 31 2.911 12.809 0.778 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.101 13.238 -0.352 1.00 0.00 O ATOM 405 ND2 ASN A 31 3.229 13.518 1.858 1.00 0.00 N ATOM 0 H ASN A 31 -0.652 10.402 0.259 1.00 0.00 H new ATOM 0 HA ASN A 31 0.774 12.004 -0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.789 11.407 1.963 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.079 10.678 1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.643 14.445 1.756 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.059 13.135 2.788 1.00 0.00 H new ATOM 411 N ASN A 32 2.878 9.637 -1.246 1.00 0.00 N ATOM 412 CA ASN A 32 3.512 8.780 -2.225 1.00 0.00 C ATOM 413 C ASN A 32 4.291 7.680 -1.508 1.00 0.00 C ATOM 414 O ASN A 32 5.435 7.390 -1.843 1.00 0.00 O ATOM 415 CB ASN A 32 4.354 9.582 -3.228 1.00 0.00 C ATOM 416 CG ASN A 32 3.820 9.272 -4.596 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.422 8.550 -5.383 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.590 9.718 -4.793 1.00 0.00 N ATOM 0 H ASN A 32 3.238 9.440 -0.312 1.00 0.00 H new ATOM 0 HA ASN A 32 2.748 8.295 -2.832 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.287 10.650 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.406 9.308 -3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.085 9.463 -5.642 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.147 10.317 -4.096 1.00 0.00 H new ATOM 424 N GLN A 33 3.647 7.053 -0.524 1.00 0.00 N ATOM 425 CA GLN A 33 3.978 5.761 0.026 1.00 0.00 C ATOM 426 C GLN A 33 2.631 5.114 0.355 1.00 0.00 C ATOM 427 O GLN A 33 1.595 5.655 -0.033 1.00 0.00 O ATOM 428 CB GLN A 33 4.831 5.935 1.287 1.00 0.00 C ATOM 429 CG GLN A 33 6.224 6.561 1.099 1.00 0.00 C ATOM 430 CD GLN A 33 7.179 5.743 0.233 1.00 0.00 C ATOM 431 OE1 GLN A 33 6.771 4.858 -0.503 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.479 6.002 0.329 1.00 0.00 N ATOM 0 H GLN A 33 2.833 7.468 -0.070 1.00 0.00 H new ATOM 0 HA GLN A 33 4.558 5.146 -0.663 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.274 6.551 1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.958 4.956 1.750 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.106 7.549 0.653 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.678 6.706 2.079 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.807 6.744 0.947 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.149 5.459 -0.216 1.00 0.00 H new ATOM 439 N CYS A 34 2.606 3.984 1.063 1.00 0.00 N ATOM 440 CA CYS A 34 1.399 3.200 1.235 1.00 0.00 C ATOM 441 C CYS A 34 1.439 2.456 2.563 1.00 0.00 C ATOM 442 O CYS A 34 2.507 2.268 3.151 1.00 0.00 O ATOM 443 CB CYS A 34 1.307 2.214 0.064 1.00 0.00 C ATOM 444 SG CYS A 34 0.554 2.554 -1.537 1.00 0.00 S ATOM 0 H CYS A 34 3.425 3.593 1.530 1.00 0.00 H new ATOM 0 HA CYS A 34 0.523 3.848 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.332 1.911 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.790 1.338 0.455 1.00 0.00 H new ATOM 448 N ARG A 35 0.252 2.058 3.030 1.00 0.00 N ATOM 449 CA ARG A 35 0.058 1.319 4.261 1.00 0.00 C ATOM 450 C ARG A 35 -0.936 0.194 4.038 1.00 0.00 C ATOM 451 O ARG A 35 -1.781 0.297 3.145 1.00 0.00 O ATOM 452 CB ARG A 35 -0.424 2.258 5.371 1.00 0.00 C ATOM 453 CG ARG A 35 0.718 3.180 5.758 1.00 0.00 C ATOM 454 CD ARG A 35 0.343 3.998 6.988 1.00 0.00 C ATOM 455 NE ARG A 35 1.078 5.263 6.964 1.00 0.00 N ATOM 456 CZ ARG A 35 2.189 5.583 7.648 1.00 0.00 C ATOM 457 NH1 ARG A 35 2.755 4.709 8.487 1.00 0.00 N ATOM 458 NH2 ARG A 35 2.726 6.793 7.474 1.00 0.00 N ATOM 0 H ARG A 35 -0.621 2.252 2.540 1.00 0.00 H new ATOM 0 HA ARG A 35 1.009 0.885 4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.280 2.840 5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.755 1.683 6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.614 2.594 5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.954 3.846 4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.730 4.187 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.580 3.443 7.895 1.00 0.00 H new ATOM 0 HE ARG A 35 0.702 5.989 6.355 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.343 3.785 8.615 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.599 4.967 8.999 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.293 7.456 6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.569 7.055 7.984 1.00 0.00 H new ATOM 469 N CYS A 36 -0.807 -0.878 4.829 1.00 0.00 N ATOM 470 CA CYS A 36 -1.583 -2.109 4.640 1.00 0.00 C ATOM 471 C CYS A 36 -2.199 -2.589 5.964 1.00 0.00 C ATOM 472 O CYS A 36 -1.860 -2.070 7.019 1.00 0.00 O ATOM 473 CB CYS A 36 -0.697 -3.152 3.934 1.00 0.00 C ATOM 474 SG CYS A 36 -1.438 -4.782 3.668 1.00 0.00 S ATOM 0 H CYS A 36 -0.162 -0.916 5.618 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.440 -1.925 3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.399 -2.749 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.213 -3.281 4.520 1.00 0.00 H new ATOM 478 N TYR A 37 -3.128 -3.546 5.930 1.00 0.00 N ATOM 479 CA TYR A 37 -3.713 -4.246 7.068 1.00 0.00 C ATOM 480 C TYR A 37 -3.342 -5.722 6.991 1.00 0.00 C ATOM 481 O TYR A 37 -3.286 -6.291 5.899 1.00 0.00 O ATOM 482 CB TYR A 37 -5.233 -4.066 7.042 1.00 0.00 C ATOM 483 CG TYR A 37 -5.669 -2.652 7.340 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.728 -2.199 8.669 1.00 0.00 C ATOM 485 CD2 TYR A 37 -5.922 -1.763 6.282 1.00 0.00 C ATOM 486 CE1 TYR A 37 -6.046 -0.858 8.940 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.245 -0.424 6.552 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.302 0.029 7.881 1.00 0.00 C ATOM 489 OH TYR A 37 -6.603 1.329 8.152 1.00 0.00 O ATOM 0 H TYR A 37 -3.516 -3.872 5.045 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.329 -3.837 8.003 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.610 -4.357 6.062 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.685 -4.740 7.770 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.529 -2.882 9.482 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.868 -2.110 5.261 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -6.094 -0.509 9.961 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.449 0.257 5.739 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.752 1.812 7.312 1.00 0.00 H new