USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 236 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 14 HIS :FLIP no HD1:sc= -0.113 F(o=-50,f=-48) USER MOD Set 1.2: A 15 CYS SG : rot 162:sc= -29.2! USER MOD Set 1.3: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 35 CYS SG : rot -84:sc= -18.9! USER MOD Set 2.1: A 11 CYS SG : rot -163:sc= -20.5! USER MOD Set 2.2: A 33 CYS SG : rot -164:sc= -27.1! USER MOD Single : A 7 ASN : amide:sc= -1.75 K(o=-1.8,f=-3.1!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.613 K(o=-0.61,f=-1.3!) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= -0.459 (180deg=-1.34) USER MOD Single : A 31 GLN : amide:sc= -0.106 K(o=-0.11,f=-2.1!) USER MOD Single : A 32 THR OG1 : rot -110:sc= -1.17 USER MOD Single : A 34 HIS : no HD1:sc= -0.0565 X(o=-0.057,f=-0.53) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.642 3.576 -4.114 1.00 22.31 N ATOM 29 CA GLY A 3 4.901 4.174 -4.520 1.00 35.11 C ATOM 30 C GLY A 3 6.007 3.149 -4.672 1.00 3.44 C ATOM 31 O GLY A 3 6.084 2.189 -3.904 1.00 45.44 O ATOM 0 HA2 GLY A 3 4.763 4.698 -5.466 1.00 35.11 H new ATOM 0 HA3 GLY A 3 5.200 4.920 -3.783 1.00 35.11 H new ATOM 35 N CYS A 4 6.866 3.352 -5.665 1.00 64.41 N ATOM 36 CA CYS A 4 7.973 2.437 -5.917 1.00 44.24 C ATOM 37 C CYS A 4 8.793 2.894 -7.121 1.00 0.23 C ATOM 38 O CYS A 4 9.985 3.183 -7.018 1.00 3.44 O ATOM 39 CB CYS A 4 7.448 1.020 -6.153 1.00 20.30 C ATOM 40 SG CYS A 4 7.876 -0.161 -4.833 1.00 51.21 S ATOM 0 H CYS A 4 6.817 4.142 -6.308 1.00 64.41 H new ATOM 0 HA CYS A 4 8.618 2.437 -5.038 1.00 44.24 H new ATOM 0 HB2 CYS A 4 6.363 1.058 -6.254 1.00 20.30 H new ATOM 0 HB3 CYS A 4 7.844 0.650 -7.099 1.00 20.30 H new ATOM 45 N PRO A 5 8.140 2.962 -8.290 1.00 73.42 N ATOM 46 CA PRO A 5 8.788 3.383 -9.536 1.00 14.43 C ATOM 47 C PRO A 5 9.137 4.868 -9.533 1.00 61.35 C ATOM 48 O PRO A 5 10.242 5.255 -9.912 1.00 44.04 O ATOM 49 CB PRO A 5 7.732 3.084 -10.603 1.00 44.15 C ATOM 50 CG PRO A 5 6.433 3.132 -9.876 1.00 22.41 C ATOM 51 CD PRO A 5 6.718 2.632 -8.487 1.00 21.33 C ATOM 0 HA PRO A 5 9.735 2.868 -9.698 1.00 14.43 H new ATOM 0 HB2 PRO A 5 7.763 3.819 -11.407 1.00 44.15 H new ATOM 0 HB3 PRO A 5 7.895 2.107 -11.058 1.00 44.15 H new ATOM 0 HG2 PRO A 5 6.036 4.147 -9.852 1.00 22.41 H new ATOM 0 HG3 PRO A 5 5.686 2.510 -10.369 1.00 22.41 H new ATOM 0 HD2 PRO A 5 6.086 3.121 -7.746 1.00 21.33 H new ATOM 0 HD3 PRO A 5 6.539 1.560 -8.401 1.00 21.33 H new ATOM 59 N TRP A 6 8.189 5.693 -9.104 1.00 63.03 N ATOM 60 CA TRP A 6 8.398 7.136 -9.053 1.00 22.43 C ATOM 61 C TRP A 6 8.210 7.662 -7.634 1.00 43.32 C ATOM 62 O TRP A 6 8.881 8.606 -7.219 1.00 44.12 O ATOM 63 CB TRP A 6 7.435 7.845 -10.005 1.00 51.53 C ATOM 64 CG TRP A 6 6.196 7.054 -10.297 1.00 23.52 C ATOM 65 CD1 TRP A 6 5.971 6.254 -11.381 1.00 11.02 C ATOM 66 CD2 TRP A 6 5.013 6.987 -9.494 1.00 31.04 C ATOM 67 NE1 TRP A 6 4.718 5.694 -11.300 1.00 5.41 N ATOM 68 CE2 TRP A 6 4.111 6.128 -10.151 1.00 70.52 C ATOM 69 CE3 TRP A 6 4.628 7.568 -8.282 1.00 61.23 C ATOM 70 CZ2 TRP A 6 2.850 5.838 -9.637 1.00 11.10 C ATOM 71 CZ3 TRP A 6 3.376 7.280 -7.774 1.00 21.35 C ATOM 72 CH2 TRP A 6 2.499 6.421 -8.449 1.00 63.35 C ATOM 0 H TRP A 6 7.269 5.388 -8.787 1.00 63.03 H new ATOM 0 HA TRP A 6 9.422 7.342 -9.364 1.00 22.43 H new ATOM 0 HB2 TRP A 6 7.151 8.805 -9.574 1.00 51.53 H new ATOM 0 HB3 TRP A 6 7.951 8.056 -10.941 1.00 51.53 H new ATOM 0 HD1 TRP A 6 6.674 6.086 -12.184 1.00 11.02 H new ATOM 0 HE1 TRP A 6 4.307 5.059 -11.984 1.00 5.41 H new ATOM 0 HE3 TRP A 6 5.297 8.230 -7.753 1.00 61.23 H new ATOM 0 HZ2 TRP A 6 2.173 5.177 -10.157 1.00 11.10 H new ATOM 0 HZ3 TRP A 6 3.068 7.725 -6.840 1.00 21.35 H new ATOM 0 HH2 TRP A 6 1.528 6.215 -8.024 1.00 63.35 H new ATOM 83 N ASN A 7 7.294 7.046 -6.895 1.00 73.12 N ATOM 84 CA ASN A 7 7.018 7.454 -5.522 1.00 71.04 C ATOM 85 C ASN A 7 7.873 6.663 -4.538 1.00 5.05 C ATOM 86 O ASN A 7 7.490 6.468 -3.384 1.00 65.24 O ATOM 87 CB ASN A 7 5.535 7.259 -5.198 1.00 44.04 C ATOM 88 CG ASN A 7 4.762 8.563 -5.221 1.00 42.52 C ATOM 89 OD1 ASN A 7 5.207 9.551 -5.807 1.00 15.25 O ATOM 90 ND2 ASN A 7 3.598 8.572 -4.582 1.00 3.42 N ATOM 0 H ASN A 7 6.730 6.262 -7.223 1.00 73.12 H new ATOM 0 HA ASN A 7 7.268 8.511 -5.426 1.00 71.04 H new ATOM 0 HB2 ASN A 7 5.097 6.567 -5.917 1.00 44.04 H new ATOM 0 HB3 ASN A 7 5.438 6.800 -4.214 1.00 44.04 H new ATOM 0 HD21 ASN A 7 3.033 9.421 -4.563 1.00 3.42 H new ATOM 0 HD22 ASN A 7 3.269 7.730 -4.110 1.00 3.42 H new ATOM 97 N ALA A 8 9.034 6.211 -5.001 1.00 21.22 N ATOM 98 CA ALA A 8 9.945 5.444 -4.161 1.00 23.34 C ATOM 99 C ALA A 8 10.190 6.148 -2.830 1.00 41.15 C ATOM 100 O ALA A 8 10.408 5.502 -1.806 1.00 24.34 O ATOM 101 CB ALA A 8 11.262 5.210 -4.886 1.00 70.14 C ATOM 0 H ALA A 8 9.366 6.363 -5.954 1.00 21.22 H new ATOM 0 HA ALA A 8 9.481 4.480 -3.952 1.00 23.34 H new ATOM 0 HB1 ALA A 8 11.932 4.636 -4.246 1.00 70.14 H new ATOM 0 HB2 ALA A 8 11.077 4.657 -5.807 1.00 70.14 H new ATOM 0 HB3 ALA A 8 11.721 6.169 -5.125 1.00 70.14 H new ATOM 107 N TYR A 9 10.153 7.476 -2.854 1.00 30.30 N ATOM 108 CA TYR A 9 10.374 8.268 -1.650 1.00 60.11 C ATOM 109 C TYR A 9 9.453 7.813 -0.522 1.00 23.12 C ATOM 110 O TYR A 9 9.792 7.930 0.655 1.00 3.02 O ATOM 111 CB TYR A 9 10.146 9.752 -1.942 1.00 4.11 C ATOM 112 CG TYR A 9 11.312 10.632 -1.549 1.00 54.02 C ATOM 113 CD1 TYR A 9 12.582 10.407 -2.064 1.00 23.02 C ATOM 114 CD2 TYR A 9 11.141 11.689 -0.664 1.00 2.51 C ATOM 115 CE1 TYR A 9 13.650 11.208 -1.707 1.00 54.00 C ATOM 116 CE2 TYR A 9 12.203 12.497 -0.303 1.00 35.34 C ATOM 117 CZ TYR A 9 13.455 12.252 -0.826 1.00 72.44 C ATOM 118 OH TYR A 9 14.515 13.053 -0.470 1.00 22.34 O ATOM 0 H TYR A 9 9.972 8.026 -3.694 1.00 30.30 H new ATOM 0 HA TYR A 9 11.407 8.121 -1.333 1.00 60.11 H new ATOM 0 HB2 TYR A 9 9.949 9.878 -3.007 1.00 4.11 H new ATOM 0 HB3 TYR A 9 9.254 10.086 -1.411 1.00 4.11 H new ATOM 0 HD1 TYR A 9 12.738 9.592 -2.755 1.00 23.02 H new ATOM 0 HD2 TYR A 9 10.162 11.883 -0.251 1.00 2.51 H new ATOM 0 HE1 TYR A 9 14.632 11.018 -2.115 1.00 54.00 H new ATOM 0 HE2 TYR A 9 12.053 13.316 0.385 1.00 35.34 H new ATOM 0 HH TYR A 9 14.209 13.742 0.156 1.00 22.34 H new ATOM 128 N GLU A 10 8.287 7.293 -0.892 1.00 21.12 N ATOM 129 CA GLU A 10 7.317 6.820 0.089 1.00 51.12 C ATOM 130 C GLU A 10 7.762 5.494 0.699 1.00 51.02 C ATOM 131 O GLU A 10 7.705 5.306 1.914 1.00 13.55 O ATOM 132 CB GLU A 10 5.940 6.659 -0.560 1.00 3.44 C ATOM 133 CG GLU A 10 4.927 5.959 0.330 1.00 72.23 C ATOM 134 CD GLU A 10 4.880 6.538 1.730 1.00 1.51 C ATOM 135 OE1 GLU A 10 4.928 7.779 1.861 1.00 11.31 O ATOM 136 OE2 GLU A 10 4.795 5.750 2.695 1.00 5.32 O ATOM 0 H GLU A 10 7.991 7.189 -1.863 1.00 21.12 H new ATOM 0 HA GLU A 10 7.252 7.562 0.885 1.00 51.12 H new ATOM 0 HB2 GLU A 10 5.557 7.643 -0.828 1.00 3.44 H new ATOM 0 HB3 GLU A 10 6.048 6.095 -1.487 1.00 3.44 H new ATOM 0 HG2 GLU A 10 3.938 6.034 -0.123 1.00 72.23 H new ATOM 0 HG3 GLU A 10 5.172 4.898 0.388 1.00 72.23 H new ATOM 143 N CYS A 11 8.205 4.576 -0.154 1.00 52.30 N ATOM 144 CA CYS A 11 8.659 3.267 0.298 1.00 31.15 C ATOM 145 C CYS A 11 9.980 3.380 1.053 1.00 3.42 C ATOM 146 O CYS A 11 10.265 2.586 1.949 1.00 24.05 O ATOM 147 CB CYS A 11 8.819 2.320 -0.892 1.00 73.33 C ATOM 148 SG CYS A 11 8.488 0.571 -0.501 1.00 41.54 S ATOM 0 H CYS A 11 8.259 4.715 -1.163 1.00 52.30 H new ATOM 0 HA CYS A 11 7.907 2.864 0.976 1.00 31.15 H new ATOM 0 HB2 CYS A 11 8.145 2.637 -1.688 1.00 73.33 H new ATOM 0 HB3 CYS A 11 9.834 2.409 -1.279 1.00 73.33 H new ATOM 0 HG CYS A 11 8.982 -0.184 -1.437 1.00 41.54 H new ATOM 153 N ASP A 12 10.782 4.373 0.684 1.00 24.11 N ATOM 154 CA ASP A 12 12.073 4.592 1.326 1.00 22.15 C ATOM 155 C ASP A 12 11.891 5.123 2.745 1.00 41.42 C ATOM 156 O ASP A 12 12.357 4.517 3.710 1.00 53.21 O ATOM 157 CB ASP A 12 12.916 5.570 0.506 1.00 14.02 C ATOM 158 CG ASP A 12 14.131 6.065 1.265 1.00 1.02 C ATOM 159 OD1 ASP A 12 15.052 5.256 1.504 1.00 62.23 O ATOM 160 OD2 ASP A 12 14.162 7.262 1.620 1.00 73.21 O ATOM 0 H ASP A 12 10.561 5.039 -0.056 1.00 24.11 H new ATOM 0 HA ASP A 12 12.591 3.635 1.379 1.00 22.15 H new ATOM 0 HB2 ASP A 12 13.240 5.083 -0.414 1.00 14.02 H new ATOM 0 HB3 ASP A 12 12.300 6.422 0.217 1.00 14.02 H new ATOM 165 N ARG A 13 11.212 6.260 2.863 1.00 62.22 N ATOM 166 CA ARG A 13 10.971 6.874 4.163 1.00 52.13 C ATOM 167 C ARG A 13 10.251 5.906 5.097 1.00 71.45 C ATOM 168 O ARG A 13 10.333 6.029 6.319 1.00 34.11 O ATOM 169 CB ARG A 13 10.146 8.152 4.001 1.00 14.13 C ATOM 170 CG ARG A 13 8.665 7.896 3.775 1.00 15.22 C ATOM 171 CD ARG A 13 7.890 7.913 5.084 1.00 62.11 C ATOM 172 NE ARG A 13 7.114 9.139 5.245 1.00 0.50 N ATOM 173 CZ ARG A 13 6.442 9.444 6.350 1.00 51.15 C ATOM 174 NH1 ARG A 13 6.451 8.616 7.385 1.00 63.01 N ATOM 175 NH2 ARG A 13 5.759 10.580 6.420 1.00 31.41 N ATOM 0 H ARG A 13 10.819 6.774 2.074 1.00 62.22 H new ATOM 0 HA ARG A 13 11.936 7.125 4.603 1.00 52.13 H new ATOM 0 HB2 ARG A 13 10.268 8.768 4.892 1.00 14.13 H new ATOM 0 HB3 ARG A 13 10.540 8.724 3.161 1.00 14.13 H new ATOM 0 HG2 ARG A 13 8.262 8.654 3.103 1.00 15.22 H new ATOM 0 HG3 ARG A 13 8.532 6.932 3.285 1.00 15.22 H new ATOM 0 HD2 ARG A 13 7.221 7.053 5.120 1.00 62.11 H new ATOM 0 HD3 ARG A 13 8.585 7.812 5.918 1.00 62.11 H new ATOM 0 HE ARG A 13 7.086 9.798 4.467 1.00 0.50 H new ATOM 0 HH11 ARG A 13 6.975 7.742 7.334 1.00 63.01 H new ATOM 0 HH12 ARG A 13 5.934 8.853 8.232 1.00 63.01 H new ATOM 0 HH21 ARG A 13 5.750 11.219 5.625 1.00 31.41 H new ATOM 0 HH22 ARG A 13 5.243 10.814 7.268 1.00 31.41 H new ATOM 189 N HIS A 14 9.546 4.942 4.512 1.00 14.22 N ATOM 190 CA HIS A 14 8.811 3.952 5.292 1.00 41.21 C ATOM 191 C HIS A 14 9.742 3.215 6.250 1.00 43.32 C ATOM 192 O HIS A 14 9.406 2.996 7.414 1.00 53.31 O ATOM 193 CB HIS A 14 8.119 2.953 4.364 1.00 24.45 C ATOM 194 CG HIS A 14 7.315 1.919 5.091 1.00 63.30 C ATOM 195 ND1 HIS A 14 7.704 0.847 5.820 1.00 54.31 N flip ATOM 196 CD2 HIS A 14 5.937 1.918 5.116 1.00 33.34 C flip ATOM 197 CE1 HIS A 14 6.564 0.225 6.269 1.00 72.23 C flip ATOM 198 NE2 HIS A 14 5.512 0.892 5.831 1.00 4.22 N flip ATOM 0 H HIS A 14 9.468 4.826 3.502 1.00 14.22 H new ATOM 0 HA HIS A 14 8.056 4.475 5.879 1.00 41.21 H new ATOM 0 HB2 HIS A 14 7.465 3.496 3.681 1.00 24.45 H new ATOM 0 HB3 HIS A 14 8.872 2.454 3.755 1.00 24.45 H new ATOM 0 HD2 HIS A 14 5.303 2.643 4.627 1.00 33.34 H new ATOM 0 HE1 HIS A 14 6.533 -0.665 6.881 1.00 72.23 H new ATOM 0 HE2 HIS A 14 4.537 0.655 6.014 1.00 4.22 H new ATOM 206 N CYS A 15 10.914 2.834 5.752 1.00 1.43 N ATOM 207 CA CYS A 15 11.894 2.121 6.563 1.00 51.04 C ATOM 208 C CYS A 15 12.841 3.097 7.255 1.00 63.33 C ATOM 209 O CYS A 15 13.310 2.843 8.364 1.00 20.53 O ATOM 210 CB CYS A 15 12.692 1.147 5.694 1.00 24.23 C ATOM 211 SG CYS A 15 11.681 -0.145 4.903 1.00 54.12 S ATOM 0 H CYS A 15 11.208 3.007 4.791 1.00 1.43 H new ATOM 0 HA CYS A 15 11.358 1.560 7.328 1.00 51.04 H new ATOM 0 HB2 CYS A 15 13.213 1.711 4.920 1.00 24.23 H new ATOM 0 HB3 CYS A 15 13.455 0.670 6.309 1.00 24.23 H new ATOM 0 HG CYS A 15 12.343 -0.670 3.915 1.00 54.12 H new ATOM 216 N VAL A 16 13.119 4.215 6.591 1.00 33.24 N ATOM 217 CA VAL A 16 14.009 5.230 7.142 1.00 34.24 C ATOM 218 C VAL A 16 13.589 5.620 8.555 1.00 24.23 C ATOM 219 O VAL A 16 14.423 5.992 9.381 1.00 41.54 O ATOM 220 CB VAL A 16 14.035 6.492 6.260 1.00 61.12 C ATOM 221 CG1 VAL A 16 14.955 7.544 6.860 1.00 14.33 C ATOM 222 CG2 VAL A 16 14.465 6.142 4.843 1.00 23.13 C ATOM 0 H VAL A 16 12.741 4.440 5.671 1.00 33.24 H new ATOM 0 HA VAL A 16 15.008 4.794 7.170 1.00 34.24 H new ATOM 0 HB VAL A 16 13.028 6.906 6.218 1.00 61.12 H new ATOM 0 HG11 VAL A 16 14.961 8.428 6.223 1.00 14.33 H new ATOM 0 HG12 VAL A 16 14.599 7.815 7.854 1.00 14.33 H new ATOM 0 HG13 VAL A 16 15.966 7.144 6.934 1.00 14.33 H new ATOM 0 HG21 VAL A 16 14.478 7.045 4.233 1.00 23.13 H new ATOM 0 HG22 VAL A 16 15.463 5.704 4.863 1.00 23.13 H new ATOM 0 HG23 VAL A 16 13.763 5.426 4.416 1.00 23.13 H new ATOM 232 N SER A 17 12.291 5.531 8.827 1.00 24.13 N ATOM 233 CA SER A 17 11.760 5.878 10.140 1.00 30.43 C ATOM 234 C SER A 17 12.068 4.783 11.157 1.00 35.33 C ATOM 235 O SER A 17 12.324 5.061 12.329 1.00 51.01 O ATOM 236 CB SER A 17 10.249 6.104 10.059 1.00 61.02 C ATOM 237 OG SER A 17 9.625 5.834 11.302 1.00 23.12 O ATOM 0 H SER A 17 11.588 5.222 8.156 1.00 24.13 H new ATOM 0 HA SER A 17 12.241 6.800 10.467 1.00 30.43 H new ATOM 0 HB2 SER A 17 10.048 7.134 9.764 1.00 61.02 H new ATOM 0 HB3 SER A 17 9.823 5.462 9.288 1.00 61.02 H new ATOM 0 HG SER A 17 8.660 5.987 11.224 1.00 23.12 H new ATOM 243 N LYS A 18 12.040 3.535 10.701 1.00 50.34 N ATOM 244 CA LYS A 18 12.317 2.396 11.568 1.00 54.22 C ATOM 245 C LYS A 18 13.779 2.385 12.001 1.00 61.30 C ATOM 246 O LYS A 18 14.096 2.054 13.143 1.00 53.21 O ATOM 247 CB LYS A 18 11.976 1.088 10.850 1.00 11.13 C ATOM 248 CG LYS A 18 10.519 0.681 10.987 1.00 21.24 C ATOM 249 CD LYS A 18 9.685 1.191 9.824 1.00 4.31 C ATOM 250 CE LYS A 18 9.031 0.048 9.063 1.00 10.25 C ATOM 251 NZ LYS A 18 7.611 -0.147 9.469 1.00 4.10 N ATOM 0 H LYS A 18 11.828 3.287 9.735 1.00 50.34 H new ATOM 0 HA LYS A 18 11.694 2.488 12.458 1.00 54.22 H new ATOM 0 HB2 LYS A 18 12.218 1.190 9.792 1.00 11.13 H new ATOM 0 HB3 LYS A 18 12.606 0.291 11.246 1.00 11.13 H new ATOM 0 HG2 LYS A 18 10.447 -0.405 11.038 1.00 21.24 H new ATOM 0 HG3 LYS A 18 10.118 1.071 11.922 1.00 21.24 H new ATOM 0 HD2 LYS A 18 8.916 1.869 10.196 1.00 4.31 H new ATOM 0 HD3 LYS A 18 10.316 1.766 9.147 1.00 4.31 H new ATOM 0 HE2 LYS A 18 9.078 0.250 7.993 1.00 10.25 H new ATOM 0 HE3 LYS A 18 9.589 -0.872 9.239 1.00 10.25 H new ATOM 0 HZ1 LYS A 18 7.200 -0.935 8.928 1.00 4.10 H new ATOM 0 HZ2 LYS A 18 7.567 -0.365 10.485 1.00 4.10 H new ATOM 0 HZ3 LYS A 18 7.073 0.722 9.278 1.00 4.10 H new ATOM 265 N GLY A 19 14.667 2.749 11.081 1.00 2.40 N ATOM 266 CA GLY A 19 16.085 2.775 11.388 1.00 3.22 C ATOM 267 C GLY A 19 16.928 2.161 10.288 1.00 20.22 C ATOM 268 O GLY A 19 18.134 2.398 10.214 1.00 11.32 O ATOM 0 H GLY A 19 14.430 3.026 10.129 1.00 2.40 H new ATOM 0 HA2 GLY A 19 16.400 3.806 11.550 1.00 3.22 H new ATOM 0 HA3 GLY A 19 16.262 2.238 12.320 1.00 3.22 H new ATOM 272 N TYR A 20 16.293 1.368 9.432 1.00 25.53 N ATOM 273 CA TYR A 20 16.994 0.714 8.333 1.00 34.52 C ATOM 274 C TYR A 20 17.496 1.738 7.321 1.00 43.31 C ATOM 275 O TYR A 20 17.366 2.946 7.524 1.00 51.01 O ATOM 276 CB TYR A 20 16.073 -0.294 7.642 1.00 41.42 C ATOM 277 CG TYR A 20 15.708 -1.476 8.511 1.00 61.15 C ATOM 278 CD1 TYR A 20 16.677 -2.380 8.930 1.00 53.10 C ATOM 279 CD2 TYR A 20 14.395 -1.690 8.911 1.00 22.30 C ATOM 280 CE1 TYR A 20 16.348 -3.462 9.723 1.00 20.22 C ATOM 281 CE2 TYR A 20 14.058 -2.769 9.705 1.00 14.14 C ATOM 282 CZ TYR A 20 15.037 -3.652 10.109 1.00 63.04 C ATOM 283 OH TYR A 20 14.705 -4.729 10.899 1.00 51.53 O ATOM 0 H TYR A 20 15.295 1.163 9.478 1.00 25.53 H new ATOM 0 HA TYR A 20 17.854 0.187 8.746 1.00 34.52 H new ATOM 0 HB2 TYR A 20 15.160 0.214 7.332 1.00 41.42 H new ATOM 0 HB3 TYR A 20 16.559 -0.656 6.736 1.00 41.42 H new ATOM 0 HD1 TYR A 20 17.704 -2.234 8.631 1.00 53.10 H new ATOM 0 HD2 TYR A 20 13.625 -1.001 8.596 1.00 22.30 H new ATOM 0 HE1 TYR A 20 17.113 -4.156 10.039 1.00 20.22 H new ATOM 0 HE2 TYR A 20 13.032 -2.920 10.008 1.00 14.14 H new ATOM 0 HH TYR A 20 13.742 -4.716 11.081 1.00 51.53 H new ATOM 293 N THR A 21 18.072 1.247 6.228 1.00 40.53 N ATOM 294 CA THR A 21 18.595 2.118 5.183 1.00 44.32 C ATOM 295 C THR A 21 17.466 2.771 4.394 1.00 72.52 C ATOM 296 O THR A 21 17.561 3.932 3.999 1.00 22.11 O ATOM 297 CB THR A 21 19.505 1.345 4.210 1.00 25.42 C ATOM 298 OG1 THR A 21 20.649 0.838 4.907 1.00 1.14 O ATOM 299 CG2 THR A 21 19.958 2.238 3.065 1.00 11.55 C ATOM 0 H THR A 21 18.188 0.251 6.044 1.00 40.53 H new ATOM 0 HA THR A 21 19.181 2.891 5.681 1.00 44.32 H new ATOM 0 HB THR A 21 18.933 0.514 3.797 1.00 25.42 H new ATOM 0 HG1 THR A 21 21.222 0.346 4.282 1.00 1.14 H new ATOM 0 HG21 THR A 21 20.599 1.669 2.392 1.00 11.55 H new ATOM 0 HG22 THR A 21 19.087 2.598 2.518 1.00 11.55 H new ATOM 0 HG23 THR A 21 20.513 3.087 3.464 1.00 11.55 H new ATOM 307 N GLY A 22 16.395 2.015 4.167 1.00 0.45 N ATOM 308 CA GLY A 22 15.262 2.538 3.427 1.00 71.03 C ATOM 309 C GLY A 22 14.575 1.475 2.592 1.00 42.42 C ATOM 310 O GLY A 22 15.225 0.574 2.065 1.00 64.32 O ATOM 0 H GLY A 22 16.293 1.050 4.482 1.00 0.45 H new ATOM 0 HA2 GLY A 22 14.544 2.968 4.125 1.00 71.03 H new ATOM 0 HA3 GLY A 22 15.598 3.346 2.777 1.00 71.03 H new ATOM 314 N GLY A 23 13.255 1.580 2.472 1.00 41.52 N ATOM 315 CA GLY A 23 12.501 0.613 1.695 1.00 5.35 C ATOM 316 C GLY A 23 12.548 0.901 0.208 1.00 64.11 C ATOM 317 O GLY A 23 11.813 1.752 -0.290 1.00 10.22 O ATOM 0 H GLY A 23 12.694 2.317 2.899 1.00 41.52 H new ATOM 0 HA2 GLY A 23 12.896 -0.386 1.881 1.00 5.35 H new ATOM 0 HA3 GLY A 23 11.464 0.613 2.029 1.00 5.35 H new ATOM 321 N ASN A 24 13.417 0.190 -0.503 1.00 44.05 N ATOM 322 CA ASN A 24 13.559 0.375 -1.943 1.00 41.12 C ATOM 323 C ASN A 24 12.959 -0.803 -2.705 1.00 13.32 C ATOM 324 O ASN A 24 13.035 -1.948 -2.259 1.00 72.12 O ATOM 325 CB ASN A 24 15.034 0.538 -2.315 1.00 4.35 C ATOM 326 CG ASN A 24 15.815 1.301 -1.261 1.00 71.51 C ATOM 327 OD1 ASN A 24 16.915 0.902 -0.878 1.00 34.54 O ATOM 328 ND2 ASN A 24 15.248 2.404 -0.788 1.00 34.13 N ATOM 0 H ASN A 24 14.033 -0.519 -0.106 1.00 44.05 H new ATOM 0 HA ASN A 24 13.018 1.279 -2.222 1.00 41.12 H new ATOM 0 HB2 ASN A 24 15.482 -0.446 -2.454 1.00 4.35 H new ATOM 0 HB3 ASN A 24 15.110 1.060 -3.269 1.00 4.35 H new ATOM 0 HD21 ASN A 24 15.726 2.959 -0.078 1.00 34.13 H new ATOM 0 HD22 ASN A 24 14.335 2.697 -1.135 1.00 34.13 H new ATOM 335 N CYS A 25 12.362 -0.513 -3.856 1.00 62.23 N ATOM 336 CA CYS A 25 11.749 -1.547 -4.681 1.00 54.22 C ATOM 337 C CYS A 25 12.705 -2.007 -5.778 1.00 11.42 C ATOM 338 O CYS A 25 13.525 -1.229 -6.267 1.00 75.11 O ATOM 339 CB CYS A 25 10.452 -1.028 -5.305 1.00 53.41 C ATOM 340 SG CYS A 25 9.343 -0.190 -4.127 1.00 43.41 S ATOM 0 H CYS A 25 12.290 0.430 -4.239 1.00 62.23 H new ATOM 0 HA CYS A 25 11.522 -2.400 -4.041 1.00 54.22 H new ATOM 0 HB2 CYS A 25 10.700 -0.336 -6.109 1.00 53.41 H new ATOM 0 HB3 CYS A 25 9.919 -1.864 -5.757 1.00 53.41 H new ATOM 345 N ARG A 26 12.594 -3.275 -6.159 1.00 35.02 N ATOM 346 CA ARG A 26 13.448 -3.839 -7.196 1.00 43.04 C ATOM 347 C ARG A 26 12.728 -4.956 -7.947 1.00 1.52 C ATOM 348 O ARG A 26 11.589 -5.296 -7.630 1.00 41.00 O ATOM 349 CB ARG A 26 14.744 -4.375 -6.584 1.00 50.43 C ATOM 350 CG ARG A 26 15.778 -3.296 -6.306 1.00 51.45 C ATOM 351 CD ARG A 26 16.234 -2.617 -7.589 1.00 32.51 C ATOM 352 NE ARG A 26 17.583 -2.071 -7.469 1.00 52.04 N ATOM 353 CZ ARG A 26 18.277 -1.596 -8.497 1.00 61.14 C ATOM 354 NH1 ARG A 26 17.752 -1.600 -9.715 1.00 30.22 N ATOM 355 NH2 ARG A 26 19.499 -1.115 -8.309 1.00 23.14 N ATOM 0 H ARG A 26 11.920 -3.931 -5.764 1.00 35.02 H new ATOM 0 HA ARG A 26 13.689 -3.046 -7.904 1.00 43.04 H new ATOM 0 HB2 ARG A 26 14.510 -4.891 -5.653 1.00 50.43 H new ATOM 0 HB3 ARG A 26 15.175 -5.115 -7.258 1.00 50.43 H new ATOM 0 HG2 ARG A 26 15.357 -2.552 -5.630 1.00 51.45 H new ATOM 0 HG3 ARG A 26 16.638 -3.736 -5.801 1.00 51.45 H new ATOM 0 HD2 ARG A 26 16.205 -3.334 -8.409 1.00 32.51 H new ATOM 0 HD3 ARG A 26 15.540 -1.816 -7.842 1.00 32.51 H new ATOM 0 HE ARG A 26 18.016 -2.053 -6.546 1.00 52.04 H new ATOM 0 HH11 ARG A 26 16.813 -1.969 -9.864 1.00 30.22 H new ATOM 0 HH12 ARG A 26 18.288 -1.234 -10.502 1.00 30.22 H new ATOM 0 HH21 ARG A 26 19.907 -1.110 -7.374 1.00 23.14 H new ATOM 0 HH22 ARG A 26 20.031 -0.751 -9.099 1.00 23.14 H new ATOM 369 N GLY A 27 13.401 -5.522 -8.944 1.00 42.51 N ATOM 370 CA GLY A 27 12.810 -6.593 -9.724 1.00 52.33 C ATOM 371 C GLY A 27 13.149 -7.965 -9.176 1.00 43.35 C ATOM 372 O GLY A 27 13.414 -8.897 -9.936 1.00 33.12 O ATOM 0 H GLY A 27 14.345 -5.258 -9.225 1.00 42.51 H new ATOM 0 HA2 GLY A 27 11.727 -6.470 -9.742 1.00 52.33 H new ATOM 0 HA3 GLY A 27 13.156 -6.521 -10.755 1.00 52.33 H new ATOM 376 N LYS A 28 13.144 -8.090 -7.854 1.00 2.43 N ATOM 377 CA LYS A 28 13.454 -9.357 -7.203 1.00 63.22 C ATOM 378 C LYS A 28 12.353 -10.382 -7.455 1.00 15.43 C ATOM 379 O LYS A 28 12.620 -11.578 -7.574 1.00 40.32 O ATOM 380 CB LYS A 28 13.639 -9.150 -5.698 1.00 53.02 C ATOM 381 CG LYS A 28 12.503 -8.381 -5.046 1.00 53.34 C ATOM 382 CD LYS A 28 12.886 -6.934 -4.786 1.00 4.31 C ATOM 383 CE LYS A 28 13.641 -6.785 -3.474 1.00 5.11 C ATOM 384 NZ LYS A 28 15.094 -7.072 -3.634 1.00 50.53 N ATOM 0 H LYS A 28 12.928 -7.328 -7.211 1.00 2.43 H new ATOM 0 HA LYS A 28 14.383 -9.737 -7.628 1.00 63.22 H new ATOM 0 HB2 LYS A 28 13.733 -10.123 -5.215 1.00 53.02 H new ATOM 0 HB3 LYS A 28 14.574 -8.617 -5.525 1.00 53.02 H new ATOM 0 HG2 LYS A 28 11.623 -8.416 -5.689 1.00 53.34 H new ATOM 0 HG3 LYS A 28 12.230 -8.861 -4.106 1.00 53.34 H new ATOM 0 HD2 LYS A 28 13.503 -6.567 -5.606 1.00 4.31 H new ATOM 0 HD3 LYS A 28 11.988 -6.317 -4.762 1.00 4.31 H new ATOM 0 HE2 LYS A 28 13.511 -5.772 -3.093 1.00 5.11 H new ATOM 0 HE3 LYS A 28 13.217 -7.462 -2.732 1.00 5.11 H new ATOM 0 HZ1 LYS A 28 15.624 -6.619 -2.863 1.00 50.53 H new ATOM 0 HZ2 LYS A 28 15.250 -8.100 -3.604 1.00 50.53 H new ATOM 0 HZ3 LYS A 28 15.423 -6.698 -4.547 1.00 50.53 H new ATOM 398 N ILE A 29 11.115 -9.905 -7.535 1.00 51.02 N ATOM 399 CA ILE A 29 9.974 -10.780 -7.775 1.00 50.23 C ATOM 400 C ILE A 29 8.820 -10.015 -8.416 1.00 22.45 C ATOM 401 O ILE A 29 7.769 -9.829 -7.802 1.00 23.31 O ATOM 402 CB ILE A 29 9.481 -11.433 -6.471 1.00 10.04 C ATOM 403 CG1 ILE A 29 9.437 -10.400 -5.342 1.00 63.25 C ATOM 404 CG2 ILE A 29 10.378 -12.602 -6.092 1.00 0.14 C ATOM 405 CD1 ILE A 29 8.238 -10.549 -4.433 1.00 72.11 C ATOM 0 H ILE A 29 10.877 -8.918 -7.437 1.00 51.02 H new ATOM 0 HA ILE A 29 10.313 -11.560 -8.456 1.00 50.23 H new ATOM 0 HB ILE A 29 8.472 -11.812 -6.631 1.00 10.04 H new ATOM 0 HG12 ILE A 29 10.346 -10.485 -4.747 1.00 63.25 H new ATOM 0 HG13 ILE A 29 9.432 -9.400 -5.776 1.00 63.25 H new ATOM 0 HG21 ILE A 29 10.017 -13.053 -5.168 1.00 0.14 H new ATOM 0 HG22 ILE A 29 10.363 -13.345 -6.889 1.00 0.14 H new ATOM 0 HG23 ILE A 29 11.398 -12.246 -5.947 1.00 0.14 H new ATOM 0 HD11 ILE A 29 8.273 -9.784 -3.657 1.00 72.11 H new ATOM 0 HD12 ILE A 29 7.324 -10.434 -5.015 1.00 72.11 H new ATOM 0 HD13 ILE A 29 8.252 -11.536 -3.971 1.00 72.11 H new ATOM 417 N ARG A 30 9.023 -9.576 -9.653 1.00 62.33 N ATOM 418 CA ARG A 30 8.000 -8.833 -10.378 1.00 15.54 C ATOM 419 C ARG A 30 7.705 -7.503 -9.690 1.00 0.41 C ATOM 420 O ARG A 30 6.551 -7.184 -9.403 1.00 25.22 O ATOM 421 CB ARG A 30 6.717 -9.659 -10.483 1.00 72.41 C ATOM 422 CG ARG A 30 5.798 -9.217 -11.610 1.00 62.34 C ATOM 423 CD ARG A 30 6.419 -9.485 -12.972 1.00 60.35 C ATOM 424 NE ARG A 30 5.567 -10.330 -13.806 1.00 2.23 N ATOM 425 CZ ARG A 30 5.719 -10.458 -15.119 1.00 23.40 C ATOM 426 NH1 ARG A 30 6.686 -9.801 -15.745 1.00 73.33 N ATOM 427 NH2 ARG A 30 4.904 -11.246 -15.809 1.00 30.15 N ATOM 0 H ARG A 30 9.887 -9.722 -10.175 1.00 62.33 H new ATOM 0 HA ARG A 30 8.376 -8.630 -11.381 1.00 15.54 H new ATOM 0 HB2 ARG A 30 6.980 -10.706 -10.630 1.00 72.41 H new ATOM 0 HB3 ARG A 30 6.176 -9.596 -9.539 1.00 72.41 H new ATOM 0 HG2 ARG A 30 4.847 -9.743 -11.533 1.00 62.34 H new ATOM 0 HG3 ARG A 30 5.583 -8.153 -11.510 1.00 62.34 H new ATOM 0 HD2 ARG A 30 6.599 -8.538 -13.481 1.00 60.35 H new ATOM 0 HD3 ARG A 30 7.388 -9.966 -12.840 1.00 60.35 H new ATOM 0 HE ARG A 30 4.814 -10.850 -13.355 1.00 2.23 H new ATOM 0 HH11 ARG A 30 7.315 -9.196 -15.218 1.00 73.33 H new ATOM 0 HH12 ARG A 30 6.801 -9.901 -16.754 1.00 73.33 H new ATOM 0 HH21 ARG A 30 4.160 -11.754 -15.331 1.00 30.15 H new ATOM 0 HH22 ARG A 30 5.022 -11.344 -16.817 1.00 30.15 H new ATOM 441 N GLN A 31 8.756 -6.732 -9.429 1.00 11.21 N ATOM 442 CA GLN A 31 8.609 -5.437 -8.774 1.00 22.31 C ATOM 443 C GLN A 31 8.061 -5.602 -7.360 1.00 41.42 C ATOM 444 O GLN A 31 6.882 -5.903 -7.171 1.00 22.35 O ATOM 445 CB GLN A 31 7.686 -4.531 -9.590 1.00 13.03 C ATOM 446 CG GLN A 31 7.902 -3.049 -9.329 1.00 31.12 C ATOM 447 CD GLN A 31 6.687 -2.212 -9.677 1.00 11.11 C ATOM 448 OE1 GLN A 31 5.583 -2.734 -9.833 1.00 72.20 O ATOM 449 NE2 GLN A 31 6.884 -0.905 -9.800 1.00 41.53 N ATOM 0 H GLN A 31 9.718 -6.981 -9.661 1.00 11.21 H new ATOM 0 HA GLN A 31 9.595 -4.976 -8.710 1.00 22.31 H new ATOM 0 HB2 GLN A 31 7.839 -4.731 -10.651 1.00 13.03 H new ATOM 0 HB3 GLN A 31 6.650 -4.784 -9.364 1.00 13.03 H new ATOM 0 HG2 GLN A 31 8.151 -2.902 -8.278 1.00 31.12 H new ATOM 0 HG3 GLN A 31 8.756 -2.702 -9.911 1.00 31.12 H new ATOM 0 HE21 GLN A 31 7.816 -0.515 -9.662 1.00 41.53 H new ATOM 0 HE22 GLN A 31 6.103 -0.291 -10.032 1.00 41.53 H new ATOM 458 N THR A 32 8.924 -5.401 -6.369 1.00 62.50 N ATOM 459 CA THR A 32 8.527 -5.529 -4.973 1.00 3.25 C ATOM 460 C THR A 32 9.397 -4.658 -4.072 1.00 74.43 C ATOM 461 O THR A 32 10.579 -4.449 -4.347 1.00 74.41 O ATOM 462 CB THR A 32 8.615 -6.990 -4.494 1.00 65.45 C ATOM 463 OG1 THR A 32 7.806 -7.828 -5.328 1.00 24.03 O ATOM 464 CG2 THR A 32 8.161 -7.115 -3.048 1.00 62.00 C ATOM 0 H THR A 32 9.903 -5.149 -6.508 1.00 62.50 H new ATOM 0 HA THR A 32 7.491 -5.195 -4.908 1.00 3.25 H new ATOM 0 HB THR A 32 9.655 -7.308 -4.559 1.00 65.45 H new ATOM 0 HG1 THR A 32 7.028 -8.141 -4.821 1.00 24.03 H new ATOM 0 HG21 THR A 32 8.232 -8.156 -2.733 1.00 62.00 H new ATOM 0 HG22 THR A 32 8.797 -6.499 -2.412 1.00 62.00 H new ATOM 0 HG23 THR A 32 7.128 -6.780 -2.961 1.00 62.00 H new ATOM 472 N CYS A 33 8.805 -4.153 -2.995 1.00 74.03 N ATOM 473 CA CYS A 33 9.525 -3.305 -2.053 1.00 52.23 C ATOM 474 C CYS A 33 10.379 -4.145 -1.108 1.00 14.21 C ATOM 475 O CYS A 33 10.039 -5.287 -0.796 1.00 12.43 O ATOM 476 CB CYS A 33 8.542 -2.452 -1.249 1.00 1.33 C ATOM 477 SG CYS A 33 8.884 -0.663 -1.314 1.00 31.54 S ATOM 0 H CYS A 33 7.828 -4.317 -2.753 1.00 74.03 H new ATOM 0 HA CYS A 33 10.183 -2.649 -2.622 1.00 52.23 H new ATOM 0 HB2 CYS A 33 7.533 -2.632 -1.620 1.00 1.33 H new ATOM 0 HB3 CYS A 33 8.562 -2.777 -0.209 1.00 1.33 H new ATOM 0 HG CYS A 33 8.229 -0.061 -0.366 1.00 31.54 H new ATOM 482 N HIS A 34 11.489 -3.571 -0.655 1.00 20.31 N ATOM 483 CA HIS A 34 12.392 -4.266 0.256 1.00 73.41 C ATOM 484 C HIS A 34 13.167 -3.273 1.116 1.00 13.21 C ATOM 485 O HIS A 34 13.725 -2.300 0.609 1.00 42.23 O ATOM 486 CB HIS A 34 13.365 -5.146 -0.530 1.00 33.35 C ATOM 487 CG HIS A 34 14.144 -6.093 0.330 1.00 32.24 C ATOM 488 ND1 HIS A 34 15.205 -5.697 1.116 1.00 44.20 N ATOM 489 CD2 HIS A 34 14.009 -7.426 0.527 1.00 43.31 C ATOM 490 CE1 HIS A 34 15.691 -6.745 1.757 1.00 4.41 C ATOM 491 NE2 HIS A 34 14.983 -7.806 1.417 1.00 32.34 N ATOM 0 H HIS A 34 11.785 -2.627 -0.904 1.00 20.31 H new ATOM 0 HA HIS A 34 11.792 -4.896 0.912 1.00 73.41 H new ATOM 0 HB2 HIS A 34 12.807 -5.717 -1.272 1.00 33.35 H new ATOM 0 HB3 HIS A 34 14.060 -4.508 -1.075 1.00 33.35 H new ATOM 0 HD2 HIS A 34 13.273 -8.070 0.069 1.00 43.31 H new ATOM 0 HE1 HIS A 34 16.526 -6.735 2.442 1.00 4.41 H new ATOM 0 HE2 HIS A 34 15.135 -8.755 1.760 1.00 32.34 H new ATOM 499 N CYS A 35 13.196 -3.524 2.421 1.00 51.04 N ATOM 500 CA CYS A 35 13.901 -2.652 3.352 1.00 13.32 C ATOM 501 C CYS A 35 15.283 -3.210 3.680 1.00 13.41 C ATOM 502 O CYS A 35 15.419 -4.369 4.072 1.00 51.20 O ATOM 503 CB CYS A 35 13.089 -2.482 4.638 1.00 41.21 C ATOM 504 SG CYS A 35 11.590 -1.466 4.442 1.00 75.21 S ATOM 0 H CYS A 35 12.739 -4.325 2.857 1.00 51.04 H new ATOM 0 HA CYS A 35 14.025 -1.679 2.877 1.00 13.32 H new ATOM 0 HB2 CYS A 35 12.802 -3.467 5.007 1.00 41.21 H new ATOM 0 HB3 CYS A 35 13.725 -2.030 5.399 1.00 41.21 H new ATOM 0 HG CYS A 35 11.902 -0.208 4.542 1.00 75.21 H new ATOM 509 N TYR A 36 16.304 -2.377 3.517 1.00 5.42 N ATOM 510 CA TYR A 36 17.676 -2.786 3.793 1.00 22.35 C ATOM 511 C TYR A 36 18.123 -2.303 5.170 1.00 55.21 C ATOM 512 O TYR A 36 18.221 -3.087 6.112 1.00 12.01 O ATOM 513 CB TYR A 36 18.619 -2.242 2.719 1.00 24.51 C ATOM 514 CG TYR A 36 18.233 -2.646 1.314 1.00 43.11 C ATOM 515 CD1 TYR A 36 18.332 -3.968 0.898 1.00 32.11 C ATOM 516 CD2 TYR A 36 17.771 -1.705 0.402 1.00 62.21 C ATOM 517 CE1 TYR A 36 17.981 -4.341 -0.385 1.00 31.41 C ATOM 518 CE2 TYR A 36 17.417 -2.070 -0.882 1.00 53.35 C ATOM 519 CZ TYR A 36 17.523 -3.389 -1.271 1.00 45.32 C ATOM 520 OH TYR A 36 17.173 -3.756 -2.550 1.00 53.53 O ATOM 0 H TYR A 36 16.208 -1.414 3.195 1.00 5.42 H new ATOM 0 HA TYR A 36 17.712 -3.875 3.781 1.00 22.35 H new ATOM 0 HB2 TYR A 36 18.640 -1.154 2.783 1.00 24.51 H new ATOM 0 HB3 TYR A 36 19.631 -2.593 2.924 1.00 24.51 H new ATOM 0 HD1 TYR A 36 18.689 -4.717 1.589 1.00 32.11 H new ATOM 0 HD2 TYR A 36 17.687 -0.671 0.702 1.00 62.21 H new ATOM 0 HE1 TYR A 36 18.065 -5.373 -0.692 1.00 31.41 H new ATOM 0 HE2 TYR A 36 17.059 -1.326 -1.578 1.00 53.35 H new ATOM 0 HH TYR A 36 16.870 -2.967 -3.045 1.00 53.53 H new