USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 GLY N :NH3+ 156:sc= -0.593 (180deg=-1.48) USER MOD Single : A 7 SER OG : rot 48:sc= 1.37 USER MOD Single : A 15 SER OG : rot -99:sc= 0.991 USER MOD Single : A 16 SER OG : rot 180:sc= -1.37 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 170:sc=-0.00214 (180deg=-0.0898) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.681 7.100 0.104 1.00 0.00 N ATOM 2 CA GLY A 1 6.937 8.289 -0.278 1.00 0.00 C ATOM 3 C GLY A 1 6.305 8.169 -1.652 1.00 0.00 C ATOM 4 O GLY A 1 5.920 9.167 -2.258 1.00 0.00 O ATOM 0 H1 GLY A 1 8.400 7.353 0.811 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.029 6.398 0.509 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.146 6.697 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.158 8.478 0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.605 9.150 -0.264 1.00 0.00 H new ATOM 8 N ILE A 2 6.191 6.942 -2.141 1.00 0.00 N ATOM 9 CA ILE A 2 5.605 6.682 -3.447 1.00 0.00 C ATOM 10 C ILE A 2 4.439 5.705 -3.308 1.00 0.00 C ATOM 11 O ILE A 2 4.571 4.665 -2.663 1.00 0.00 O ATOM 12 CB ILE A 2 6.655 6.094 -4.422 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.851 7.044 -4.551 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.037 5.827 -5.788 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.980 6.493 -5.396 1.00 0.00 C ATOM 0 H ILE A 2 6.500 6.105 -1.647 1.00 0.00 H new ATOM 0 HA ILE A 2 5.247 7.629 -3.852 1.00 0.00 H new ATOM 0 HB ILE A 2 7.005 5.144 -4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.511 7.985 -4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.232 7.271 -3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.794 5.414 -6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.218 5.115 -5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.656 6.760 -6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.790 7.221 -5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.348 5.568 -4.953 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.616 6.293 -6.404 1.00 0.00 H new ATOM 27 N PRO A 3 3.277 6.032 -3.897 1.00 0.00 N ATOM 28 CA PRO A 3 2.088 5.177 -3.828 1.00 0.00 C ATOM 29 C PRO A 3 2.323 3.818 -4.481 1.00 0.00 C ATOM 30 O PRO A 3 2.738 3.736 -5.637 1.00 0.00 O ATOM 31 CB PRO A 3 1.021 5.961 -4.605 1.00 0.00 C ATOM 32 CG PRO A 3 1.528 7.363 -4.656 1.00 0.00 C ATOM 33 CD PRO A 3 3.024 7.260 -4.667 1.00 0.00 C ATOM 0 HA PRO A 3 1.804 4.963 -2.797 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.885 5.554 -5.607 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.053 5.910 -4.106 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.166 7.877 -5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.182 7.935 -3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.416 7.188 -5.681 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.492 8.129 -4.205 1.00 0.00 H new ATOM 41 N CYS A 4 2.059 2.757 -3.732 1.00 0.00 N ATOM 42 CA CYS A 4 2.241 1.399 -4.228 1.00 0.00 C ATOM 43 C CYS A 4 1.083 0.999 -5.133 1.00 0.00 C ATOM 44 O CYS A 4 1.210 0.106 -5.967 1.00 0.00 O ATOM 45 CB CYS A 4 2.370 0.426 -3.058 1.00 0.00 C ATOM 46 SG CYS A 4 3.613 0.940 -1.829 1.00 0.00 S ATOM 0 H CYS A 4 1.716 2.811 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 4 3.159 1.362 -4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.402 0.328 -2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.634 -0.560 -3.441 1.00 0.00 H new ATOM 51 N GLY A 5 -0.048 1.671 -4.960 1.00 0.00 N ATOM 52 CA GLY A 5 -1.215 1.380 -5.767 1.00 0.00 C ATOM 53 C GLY A 5 -2.205 0.484 -5.056 1.00 0.00 C ATOM 54 O GLY A 5 -3.415 0.673 -5.177 1.00 0.00 O ATOM 0 H GLY A 5 -0.177 2.414 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.706 2.314 -6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.901 0.903 -6.695 1.00 0.00 H new ATOM 58 N GLU A 6 -1.696 -0.486 -4.315 1.00 0.00 N ATOM 59 CA GLU A 6 -2.549 -1.410 -3.583 1.00 0.00 C ATOM 60 C GLU A 6 -3.244 -0.700 -2.422 1.00 0.00 C ATOM 61 O GLU A 6 -2.629 0.100 -1.704 1.00 0.00 O ATOM 62 CB GLU A 6 -1.731 -2.595 -3.065 1.00 0.00 C ATOM 63 CG GLU A 6 -1.202 -3.509 -4.162 1.00 0.00 C ATOM 64 CD GLU A 6 -0.336 -4.632 -3.617 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.739 -4.338 -3.055 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.729 -5.806 -3.729 1.00 0.00 O ATOM 0 H GLU A 6 -0.696 -0.655 -4.204 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.313 -1.783 -4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.890 -2.216 -2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.350 -3.181 -2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.041 -3.936 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.623 -2.920 -4.873 1.00 0.00 H new ATOM 73 N SER A 7 -4.524 -0.995 -2.242 1.00 0.00 N ATOM 74 CA SER A 7 -5.292 -0.396 -1.168 1.00 0.00 C ATOM 75 C SER A 7 -5.641 -1.433 -0.128 1.00 0.00 C ATOM 76 O SER A 7 -5.908 -2.601 -0.431 1.00 0.00 O ATOM 77 CB SER A 7 -6.560 0.270 -1.671 1.00 0.00 C ATOM 78 OG SER A 7 -7.331 0.799 -0.604 1.00 0.00 O ATOM 0 H SER A 7 -5.049 -1.645 -2.827 1.00 0.00 H new ATOM 0 HA SER A 7 -4.666 0.376 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.301 1.070 -2.365 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.156 -0.454 -2.227 1.00 0.00 H new ATOM 0 HG SER A 7 -6.751 1.313 -0.004 1.00 0.00 H new ATOM 84 N CYS A 8 -5.650 -0.970 1.092 1.00 0.00 N ATOM 85 CA CYS A 8 -5.954 -1.798 2.248 1.00 0.00 C ATOM 86 C CYS A 8 -7.441 -2.111 2.314 1.00 0.00 C ATOM 87 O CYS A 8 -7.869 -3.034 3.000 1.00 0.00 O ATOM 88 CB CYS A 8 -5.480 -1.098 3.521 1.00 0.00 C ATOM 89 SG CYS A 8 -3.916 -0.182 3.295 1.00 0.00 S ATOM 0 H CYS A 8 -5.445 0.002 1.324 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.425 -2.746 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.253 -0.407 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.349 -1.840 4.309 1.00 0.00 H new ATOM 94 N VAL A 9 -8.210 -1.332 1.576 1.00 0.00 N ATOM 95 CA VAL A 9 -9.654 -1.510 1.512 1.00 0.00 C ATOM 96 C VAL A 9 -9.995 -2.672 0.588 1.00 0.00 C ATOM 97 O VAL A 9 -10.912 -3.447 0.849 1.00 0.00 O ATOM 98 CB VAL A 9 -10.360 -0.235 0.999 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.873 -0.402 1.018 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.946 0.975 1.819 1.00 0.00 C ATOM 0 H VAL A 9 -7.857 -0.563 1.007 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.005 -1.719 2.523 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.051 -0.073 -0.034 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.344 0.510 0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.155 -1.238 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.205 -0.598 2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.455 1.862 1.441 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.218 0.818 2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.868 1.115 1.742 1.00 0.00 H new ATOM 110 N TRP A 10 -9.247 -2.768 -0.503 1.00 0.00 N ATOM 111 CA TRP A 10 -9.458 -3.818 -1.489 1.00 0.00 C ATOM 112 C TRP A 10 -8.883 -5.149 -1.021 1.00 0.00 C ATOM 113 O TRP A 10 -9.573 -6.168 -1.037 1.00 0.00 O ATOM 114 CB TRP A 10 -8.821 -3.430 -2.829 1.00 0.00 C ATOM 115 CG TRP A 10 -9.487 -2.271 -3.517 1.00 0.00 C ATOM 116 CD1 TRP A 10 -9.808 -1.059 -2.974 1.00 0.00 C ATOM 117 CD2 TRP A 10 -9.912 -2.221 -4.884 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.404 -0.261 -3.919 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.481 -0.951 -5.100 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.868 -3.128 -5.948 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -10.999 -0.566 -6.333 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.382 -2.744 -7.172 1.00 0.00 C ATOM 123 CH2 TRP A 10 -10.941 -1.473 -7.356 1.00 0.00 C ATOM 0 H TRP A 10 -8.485 -2.128 -0.728 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.534 -3.934 -1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.772 -3.185 -2.662 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.844 -4.294 -3.493 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.620 -0.771 -1.950 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.736 0.691 -3.766 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.440 -4.111 -5.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.431 0.413 -6.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.352 -3.436 -8.001 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.334 -1.203 -8.325 1.00 0.00 H new ATOM 134 N ILE A 11 -7.613 -5.139 -0.622 1.00 0.00 N ATOM 135 CA ILE A 11 -6.943 -6.355 -0.176 1.00 0.00 C ATOM 136 C ILE A 11 -5.520 -6.010 0.268 1.00 0.00 C ATOM 137 O ILE A 11 -4.889 -5.149 -0.342 1.00 0.00 O ATOM 138 CB ILE A 11 -6.908 -7.412 -1.323 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.477 -8.790 -0.811 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.998 -6.966 -2.461 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.550 -9.501 -0.013 1.00 0.00 C ATOM 0 H ILE A 11 -7.029 -4.303 -0.599 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.494 -6.781 0.663 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.925 -7.496 -1.706 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.195 -9.412 -1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.589 -8.676 -0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.996 -7.725 -3.244 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.362 -6.024 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.984 -6.830 -2.084 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.176 -10.470 0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.816 -8.899 0.856 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.432 -9.646 -0.637 1.00 0.00 H new ATOM 153 N PRO A 12 -5.000 -6.640 1.347 1.00 0.00 N ATOM 154 CA PRO A 12 -3.655 -6.360 1.844 1.00 0.00 C ATOM 155 C PRO A 12 -2.629 -6.321 0.724 1.00 0.00 C ATOM 156 O PRO A 12 -2.613 -7.176 -0.162 1.00 0.00 O ATOM 157 CB PRO A 12 -3.346 -7.505 2.804 1.00 0.00 C ATOM 158 CG PRO A 12 -4.522 -8.433 2.744 1.00 0.00 C ATOM 159 CD PRO A 12 -5.670 -7.643 2.177 1.00 0.00 C ATOM 0 HA PRO A 12 -3.609 -5.382 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.430 -8.019 2.514 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.196 -7.133 3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.301 -9.297 2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.766 -8.812 3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.341 -8.270 1.590 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.270 -7.182 2.962 1.00 0.00 H new ATOM 167 N CYS A 13 -1.812 -5.299 0.769 1.00 0.00 N ATOM 168 CA CYS A 13 -0.799 -5.067 -0.244 1.00 0.00 C ATOM 169 C CYS A 13 0.347 -6.062 -0.156 1.00 0.00 C ATOM 170 O CYS A 13 1.038 -6.147 0.862 1.00 0.00 O ATOM 171 CB CYS A 13 -0.249 -3.655 -0.094 1.00 0.00 C ATOM 172 SG CYS A 13 -1.505 -2.428 0.383 1.00 0.00 S ATOM 0 H CYS A 13 -1.826 -4.598 1.510 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.274 -5.196 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.543 -3.661 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.205 -3.349 -1.037 1.00 0.00 H new ATOM 177 N ILE A 14 0.585 -6.773 -1.246 1.00 0.00 N ATOM 178 CA ILE A 14 1.685 -7.718 -1.303 1.00 0.00 C ATOM 179 C ILE A 14 2.993 -6.936 -1.212 1.00 0.00 C ATOM 180 O ILE A 14 3.968 -7.372 -0.586 1.00 0.00 O ATOM 181 CB ILE A 14 1.656 -8.571 -2.602 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.495 -9.579 -2.577 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.976 -9.307 -2.802 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.874 -8.965 -2.789 1.00 0.00 C ATOM 0 H ILE A 14 0.032 -6.713 -2.101 1.00 0.00 H new ATOM 0 HA ILE A 14 1.594 -8.414 -0.469 1.00 0.00 H new ATOM 0 HB ILE A 14 1.506 -7.888 -3.438 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.666 -10.330 -3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.502 -10.099 -1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.929 -9.896 -3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.788 -8.584 -2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.156 -9.968 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.633 -9.747 -2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.071 -8.235 -2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.905 -8.470 -3.760 1.00 0.00 H new ATOM 196 N SER A 15 2.983 -5.751 -1.818 1.00 0.00 N ATOM 197 CA SER A 15 4.133 -4.859 -1.819 1.00 0.00 C ATOM 198 C SER A 15 4.524 -4.433 -0.402 1.00 0.00 C ATOM 199 O SER A 15 5.631 -3.934 -0.177 1.00 0.00 O ATOM 200 CB SER A 15 3.839 -3.635 -2.677 1.00 0.00 C ATOM 201 OG SER A 15 2.672 -2.968 -2.234 1.00 0.00 O ATOM 0 H SER A 15 2.175 -5.385 -2.322 1.00 0.00 H new ATOM 0 HA SER A 15 4.978 -5.403 -2.241 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.687 -2.951 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.716 -3.938 -3.717 1.00 0.00 H new ATOM 0 HG SER A 15 1.912 -3.231 -2.794 1.00 0.00 H new ATOM 207 N SER A 16 3.632 -4.639 0.559 1.00 0.00 N ATOM 208 CA SER A 16 3.934 -4.288 1.938 1.00 0.00 C ATOM 209 C SER A 16 5.134 -5.096 2.416 1.00 0.00 C ATOM 210 O SER A 16 5.980 -4.601 3.165 1.00 0.00 O ATOM 211 CB SER A 16 2.728 -4.530 2.844 1.00 0.00 C ATOM 212 OG SER A 16 1.664 -3.654 2.512 1.00 0.00 O ATOM 0 H SER A 16 2.707 -5.042 0.411 1.00 0.00 H new ATOM 0 HA SER A 16 4.173 -3.226 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.397 -5.564 2.748 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.015 -4.383 3.885 1.00 0.00 H new ATOM 0 HG SER A 16 0.902 -3.827 3.103 1.00 0.00 H new ATOM 218 N ALA A 17 5.213 -6.337 1.940 1.00 0.00 N ATOM 219 CA ALA A 17 6.310 -7.226 2.286 1.00 0.00 C ATOM 220 C ALA A 17 7.647 -6.669 1.816 1.00 0.00 C ATOM 221 O ALA A 17 8.696 -7.020 2.350 1.00 0.00 O ATOM 222 CB ALA A 17 6.075 -8.610 1.704 1.00 0.00 C ATOM 0 H ALA A 17 4.524 -6.748 1.310 1.00 0.00 H new ATOM 0 HA ALA A 17 6.346 -7.304 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.905 -9.263 1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.147 -9.020 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.004 -8.541 0.619 1.00 0.00 H new ATOM 228 N ILE A 18 7.610 -5.799 0.815 1.00 0.00 N ATOM 229 CA ILE A 18 8.834 -5.215 0.298 1.00 0.00 C ATOM 230 C ILE A 18 8.975 -3.736 0.667 1.00 0.00 C ATOM 231 O ILE A 18 9.720 -3.000 0.015 1.00 0.00 O ATOM 232 CB ILE A 18 8.976 -5.392 -1.236 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.767 -4.818 -1.980 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.160 -6.864 -1.576 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.903 -4.856 -3.487 1.00 0.00 C ATOM 0 H ILE A 18 6.756 -5.487 0.352 1.00 0.00 H new ATOM 0 HA ILE A 18 9.642 -5.766 0.778 1.00 0.00 H new ATOM 0 HB ILE A 18 9.857 -4.838 -1.560 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.876 -5.375 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.614 -3.786 -1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.259 -6.978 -2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.059 -7.241 -1.087 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.295 -7.429 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.008 -4.433 -3.944 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.774 -4.274 -3.788 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.025 -5.888 -3.815 1.00 0.00 H new ATOM 247 N GLY A 19 8.307 -3.300 1.736 1.00 0.00 N ATOM 248 CA GLY A 19 8.466 -1.916 2.154 1.00 0.00 C ATOM 249 C GLY A 19 7.196 -1.084 2.198 1.00 0.00 C ATOM 250 O GLY A 19 7.158 -0.073 2.898 1.00 0.00 O ATOM 0 H GLY A 19 7.676 -3.863 2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.918 -1.906 3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.171 -1.432 1.478 1.00 0.00 H new ATOM 254 N CYS A 20 6.169 -1.456 1.447 1.00 0.00 N ATOM 255 CA CYS A 20 4.941 -0.661 1.437 1.00 0.00 C ATOM 256 C CYS A 20 4.242 -0.663 2.792 1.00 0.00 C ATOM 257 O CYS A 20 4.089 -1.700 3.432 1.00 0.00 O ATOM 258 CB CYS A 20 3.982 -1.130 0.353 1.00 0.00 C ATOM 259 SG CYS A 20 4.571 -0.778 -1.332 1.00 0.00 S ATOM 0 H CYS A 20 6.155 -2.282 0.849 1.00 0.00 H new ATOM 0 HA CYS A 20 5.241 0.364 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.823 -2.203 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.015 -0.649 0.500 1.00 0.00 H new ATOM 264 N SER A 21 3.824 0.514 3.215 1.00 0.00 N ATOM 265 CA SER A 21 3.142 0.682 4.482 1.00 0.00 C ATOM 266 C SER A 21 1.731 1.211 4.247 1.00 0.00 C ATOM 267 O SER A 21 1.536 2.149 3.469 1.00 0.00 O ATOM 268 CB SER A 21 3.942 1.642 5.372 1.00 0.00 C ATOM 269 OG SER A 21 3.360 1.777 6.657 1.00 0.00 O ATOM 0 H SER A 21 3.948 1.380 2.690 1.00 0.00 H new ATOM 0 HA SER A 21 3.067 -0.281 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.964 1.278 5.473 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.998 2.620 4.894 1.00 0.00 H new ATOM 0 HG SER A 21 3.897 2.394 7.196 1.00 0.00 H new ATOM 275 N CYS A 22 0.753 0.604 4.908 1.00 0.00 N ATOM 276 CA CYS A 22 -0.636 1.016 4.766 1.00 0.00 C ATOM 277 C CYS A 22 -0.900 2.291 5.554 1.00 0.00 C ATOM 278 O CYS A 22 -0.785 2.313 6.781 1.00 0.00 O ATOM 279 CB CYS A 22 -1.584 -0.093 5.241 1.00 0.00 C ATOM 280 SG CYS A 22 -3.353 0.354 5.170 1.00 0.00 S ATOM 0 H CYS A 22 0.898 -0.177 5.549 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.822 1.208 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.420 -0.981 4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.329 -0.359 6.267 1.00 0.00 H new ATOM 285 N LYS A 23 -1.260 3.349 4.844 1.00 0.00 N ATOM 286 CA LYS A 23 -1.555 4.631 5.461 1.00 0.00 C ATOM 287 C LYS A 23 -2.742 5.259 4.752 1.00 0.00 C ATOM 288 O LYS A 23 -2.770 5.333 3.525 1.00 0.00 O ATOM 289 CB LYS A 23 -0.335 5.558 5.402 1.00 0.00 C ATOM 290 CG LYS A 23 0.852 5.037 6.196 1.00 0.00 C ATOM 291 CD LYS A 23 2.040 5.976 6.133 1.00 0.00 C ATOM 292 CE LYS A 23 3.207 5.429 6.937 1.00 0.00 C ATOM 293 NZ LYS A 23 4.375 6.351 6.925 1.00 0.00 N ATOM 0 H LYS A 23 -1.355 3.343 3.828 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.800 4.478 6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.038 5.691 4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.615 6.541 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.557 4.896 7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.143 4.059 5.812 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.342 6.117 5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.755 6.955 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.890 5.259 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.505 4.462 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.148 5.939 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.695 6.493 5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.099 7.266 7.336 1.00 0.00 H new ATOM 307 N SER A 24 -3.732 5.679 5.529 1.00 0.00 N ATOM 308 CA SER A 24 -4.947 6.275 4.979 1.00 0.00 C ATOM 309 C SER A 24 -5.659 5.272 4.067 1.00 0.00 C ATOM 310 O SER A 24 -6.304 5.648 3.090 1.00 0.00 O ATOM 311 CB SER A 24 -4.615 7.565 4.221 1.00 0.00 C ATOM 312 OG SER A 24 -3.912 8.472 5.057 1.00 0.00 O ATOM 0 H SER A 24 -3.719 5.618 6.547 1.00 0.00 H new ATOM 0 HA SER A 24 -5.618 6.529 5.800 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.014 7.332 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.534 8.030 3.864 1.00 0.00 H new ATOM 0 HG SER A 24 -3.708 9.288 4.555 1.00 0.00 H new ATOM 318 N LYS A 25 -5.522 3.987 4.419 1.00 0.00 N ATOM 319 CA LYS A 25 -6.126 2.873 3.679 1.00 0.00 C ATOM 320 C LYS A 25 -5.466 2.663 2.311 1.00 0.00 C ATOM 321 O LYS A 25 -5.989 1.930 1.467 1.00 0.00 O ATOM 322 CB LYS A 25 -7.637 3.077 3.512 1.00 0.00 C ATOM 323 CG LYS A 25 -8.404 3.107 4.826 1.00 0.00 C ATOM 324 CD LYS A 25 -9.898 3.276 4.594 1.00 0.00 C ATOM 325 CE LYS A 25 -10.677 3.288 5.900 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.331 4.464 6.747 1.00 0.00 N ATOM 0 H LYS A 25 -4.984 3.690 5.233 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.956 1.974 4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.811 4.012 2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.035 2.277 2.888 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.222 2.184 5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.036 3.925 5.445 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.079 4.206 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.261 2.466 3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.745 3.299 5.684 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.472 2.371 6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.998 4.528 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.364 4.355 7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.388 5.332 6.176 1.00 0.00 H new ATOM 340 N VAL A 26 -4.308 3.277 2.105 1.00 0.00 N ATOM 341 CA VAL A 26 -3.573 3.136 0.854 1.00 0.00 C ATOM 342 C VAL A 26 -2.111 2.822 1.160 1.00 0.00 C ATOM 343 O VAL A 26 -1.546 3.352 2.112 1.00 0.00 O ATOM 344 CB VAL A 26 -3.653 4.413 -0.017 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.007 4.184 -1.376 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.094 4.869 -0.185 1.00 0.00 C ATOM 0 H VAL A 26 -3.855 3.880 2.792 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.030 2.322 0.291 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.103 5.201 0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.076 5.095 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.959 3.918 -1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.523 3.375 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.122 5.768 -0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.671 4.080 -0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.523 5.086 0.793 1.00 0.00 H new ATOM 356 N CYS A 27 -1.507 1.944 0.382 1.00 0.00 N ATOM 357 CA CYS A 27 -0.120 1.570 0.617 1.00 0.00 C ATOM 358 C CYS A 27 0.861 2.497 -0.090 1.00 0.00 C ATOM 359 O CYS A 27 0.717 2.797 -1.279 1.00 0.00 O ATOM 360 CB CYS A 27 0.105 0.124 0.196 1.00 0.00 C ATOM 361 SG CYS A 27 -0.441 -1.076 1.451 1.00 0.00 S ATOM 0 H CYS A 27 -1.947 1.479 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 27 0.071 1.670 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.429 -0.065 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.165 -0.029 -0.008 1.00 0.00 H new ATOM 366 N TYR A 28 1.872 2.932 0.655 1.00 0.00 N ATOM 367 CA TYR A 28 2.914 3.810 0.132 1.00 0.00 C ATOM 368 C TYR A 28 4.282 3.305 0.577 1.00 0.00 C ATOM 369 O TYR A 28 4.430 2.801 1.692 1.00 0.00 O ATOM 370 CB TYR A 28 2.755 5.254 0.629 1.00 0.00 C ATOM 371 CG TYR A 28 1.433 5.914 0.301 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.313 5.717 1.100 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.314 6.760 -0.794 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.886 6.335 0.812 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.117 7.385 -1.087 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.980 7.168 -0.282 1.00 0.00 C ATOM 377 OH TYR A 28 -2.173 7.788 -0.571 1.00 0.00 O ATOM 0 H TYR A 28 1.992 2.686 1.638 1.00 0.00 H new ATOM 0 HA TYR A 28 2.825 3.801 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.888 5.264 1.711 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.558 5.857 0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.383 5.069 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.172 6.932 -1.427 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.748 6.167 1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.042 8.040 -1.942 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.068 8.341 -1.373 1.00 0.00 H new ATOM 387 N ARG A 29 5.276 3.460 -0.283 1.00 0.00 N ATOM 388 CA ARG A 29 6.636 3.040 0.030 1.00 0.00 C ATOM 389 C ARG A 29 7.617 4.089 -0.482 1.00 0.00 C ATOM 390 O ARG A 29 7.525 4.522 -1.627 1.00 0.00 O ATOM 391 CB ARG A 29 6.949 1.665 -0.576 1.00 0.00 C ATOM 392 CG ARG A 29 7.099 1.662 -2.092 1.00 0.00 C ATOM 393 CD ARG A 29 7.402 0.270 -2.632 1.00 0.00 C ATOM 394 NE ARG A 29 8.481 -0.404 -1.894 1.00 0.00 N ATOM 395 CZ ARG A 29 9.744 0.022 -1.833 1.00 0.00 C ATOM 396 NH1 ARG A 29 10.122 1.111 -2.497 1.00 0.00 N ATOM 397 NH2 ARG A 29 10.635 -0.655 -1.117 1.00 0.00 N ATOM 0 H ARG A 29 5.167 3.876 -1.208 1.00 0.00 H new ATOM 0 HA ARG A 29 6.734 2.948 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.870 1.287 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.155 0.971 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.182 2.036 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.899 2.344 -2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.499 -0.339 -2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.679 0.345 -3.684 1.00 0.00 H new ATOM 0 HE ARG A 29 8.247 -1.260 -1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.444 1.627 -3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.089 1.430 -2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.353 -1.498 -0.616 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.601 -0.332 -1.068 1.00 0.00 H new