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+ 180:sc= -0.173 (180deg=-0.173) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 130:sc= 0.798 USER MOD Single : A 16 SER OG : rot 106:sc= -0.547! USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0322 (180deg=-0.215) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -101:sc= 1.25 (180deg=-0.451) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.772 7.163 0.495 1.00 0.00 N ATOM 2 CA GLY A 1 6.042 8.305 -0.029 1.00 0.00 C ATOM 3 C GLY A 1 5.480 8.087 -1.427 1.00 0.00 C ATOM 4 O GLY A 1 4.669 8.882 -1.897 1.00 0.00 O ATOM 0 H1 GLY A 1 7.124 7.384 1.448 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.140 6.339 0.542 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.575 6.948 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.222 8.542 0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.704 9.171 -0.045 1.00 0.00 H new ATOM 8 N ILE A 2 5.901 7.020 -2.093 1.00 0.00 N ATOM 9 CA ILE A 2 5.416 6.731 -3.441 1.00 0.00 C ATOM 10 C ILE A 2 4.269 5.725 -3.385 1.00 0.00 C ATOM 11 O ILE A 2 4.414 4.658 -2.806 1.00 0.00 O ATOM 12 CB ILE A 2 6.544 6.180 -4.359 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.593 7.261 -4.658 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.972 5.638 -5.662 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.581 7.499 -3.537 1.00 0.00 C ATOM 0 H ILE A 2 6.572 6.344 -1.728 1.00 0.00 H new ATOM 0 HA ILE A 2 5.064 7.671 -3.866 1.00 0.00 H new ATOM 0 HB ILE A 2 7.030 5.364 -3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.142 6.979 -5.556 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.080 8.197 -4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.782 5.259 -6.285 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.273 4.830 -5.444 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.451 6.436 -6.190 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.285 8.277 -3.832 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.046 7.814 -2.641 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.125 6.577 -3.329 1.00 0.00 H new ATOM 27 N PRO A 3 3.111 6.046 -3.976 1.00 0.00 N ATOM 28 CA PRO A 3 1.955 5.144 -3.968 1.00 0.00 C ATOM 29 C PRO A 3 2.284 3.775 -4.562 1.00 0.00 C ATOM 30 O PRO A 3 2.740 3.674 -5.701 1.00 0.00 O ATOM 31 CB PRO A 3 0.921 5.871 -4.835 1.00 0.00 C ATOM 32 CG PRO A 3 1.332 7.302 -4.808 1.00 0.00 C ATOM 33 CD PRO A 3 2.830 7.303 -4.689 1.00 0.00 C ATOM 0 HA PRO A 3 1.608 4.940 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.916 5.481 -5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.086 5.742 -4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.013 7.816 -5.714 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.874 7.823 -3.967 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.312 7.328 -5.666 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.189 8.170 -4.134 1.00 0.00 H new ATOM 41 N CYS A 4 2.052 2.725 -3.781 1.00 0.00 N ATOM 42 CA CYS A 4 2.324 1.363 -4.228 1.00 0.00 C ATOM 43 C CYS A 4 1.240 0.896 -5.188 1.00 0.00 C ATOM 44 O CYS A 4 1.517 0.207 -6.166 1.00 0.00 O ATOM 45 CB CYS A 4 2.419 0.415 -3.031 1.00 0.00 C ATOM 46 SG CYS A 4 3.684 0.911 -1.815 1.00 0.00 S ATOM 0 H CYS A 4 1.676 2.791 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 4 3.280 1.355 -4.751 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.449 0.367 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.644 -0.590 -3.389 1.00 0.00 H new ATOM 51 N GLY A 5 0.006 1.286 -4.898 1.00 0.00 N ATOM 52 CA GLY A 5 -1.101 0.909 -5.744 1.00 0.00 C ATOM 53 C GLY A 5 -2.154 0.126 -4.996 1.00 0.00 C ATOM 54 O GLY A 5 -3.350 0.334 -5.196 1.00 0.00 O ATOM 0 H GLY A 5 -0.245 1.857 -4.091 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.552 1.806 -6.169 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.731 0.312 -6.578 1.00 0.00 H new ATOM 58 N GLU A 6 -1.714 -0.776 -4.132 1.00 0.00 N ATOM 59 CA GLU A 6 -2.637 -1.592 -3.363 1.00 0.00 C ATOM 60 C GLU A 6 -3.325 -0.774 -2.276 1.00 0.00 C ATOM 61 O GLU A 6 -2.678 -0.031 -1.524 1.00 0.00 O ATOM 62 CB GLU A 6 -1.918 -2.782 -2.733 1.00 0.00 C ATOM 63 CG GLU A 6 -1.257 -3.713 -3.735 1.00 0.00 C ATOM 64 CD GLU A 6 0.234 -3.817 -3.512 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.936 -2.802 -3.704 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.710 -4.904 -3.108 1.00 0.00 O ATOM 0 H GLU A 6 -0.728 -0.960 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.396 -1.961 -4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.159 -2.410 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.634 -3.353 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.705 -4.704 -3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.448 -3.353 -4.746 1.00 0.00 H new ATOM 73 N SER A 7 -4.634 -0.930 -2.192 1.00 0.00 N ATOM 74 CA SER A 7 -5.421 -0.238 -1.194 1.00 0.00 C ATOM 75 C SER A 7 -5.850 -1.227 -0.121 1.00 0.00 C ATOM 76 O SER A 7 -6.421 -2.289 -0.425 1.00 0.00 O ATOM 77 CB SER A 7 -6.640 0.415 -1.836 1.00 0.00 C ATOM 78 OG SER A 7 -6.637 0.219 -3.242 1.00 0.00 O ATOM 0 H SER A 7 -5.175 -1.535 -2.809 1.00 0.00 H new ATOM 0 HA SER A 7 -4.818 0.548 -0.739 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.550 -0.005 -1.408 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.646 1.482 -1.613 1.00 0.00 H new ATOM 0 HG SER A 7 -7.428 0.644 -3.633 1.00 0.00 H new ATOM 84 N CYS A 8 -5.576 -0.879 1.128 1.00 0.00 N ATOM 85 CA CYS A 8 -5.915 -1.729 2.265 1.00 0.00 C ATOM 86 C CYS A 8 -7.404 -1.641 2.588 1.00 0.00 C ATOM 87 O CYS A 8 -7.819 -1.682 3.749 1.00 0.00 O ATOM 88 CB CYS A 8 -5.081 -1.327 3.481 1.00 0.00 C ATOM 89 SG CYS A 8 -3.649 -0.279 3.067 1.00 0.00 S ATOM 0 H CYS A 8 -5.115 -0.005 1.383 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.689 -2.763 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.718 -0.795 4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.729 -2.228 3.984 1.00 0.00 H new ATOM 94 N VAL A 9 -8.189 -1.543 1.537 1.00 0.00 N ATOM 95 CA VAL A 9 -9.634 -1.478 1.628 1.00 0.00 C ATOM 96 C VAL A 9 -10.196 -2.597 0.777 1.00 0.00 C ATOM 97 O VAL A 9 -11.149 -3.272 1.151 1.00 0.00 O ATOM 98 CB VAL A 9 -10.191 -0.131 1.110 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.679 -0.014 1.404 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.431 1.043 1.705 1.00 0.00 C ATOM 0 H VAL A 9 -7.837 -1.506 0.580 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.924 -1.573 2.675 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.052 -0.106 0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.050 0.941 1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.212 -0.827 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.843 -0.072 2.480 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.845 1.976 1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.523 1.023 2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.379 0.973 1.429 1.00 0.00 H new ATOM 110 N TRP A 10 -9.570 -2.776 -0.379 1.00 0.00 N ATOM 111 CA TRP A 10 -9.964 -3.802 -1.321 1.00 0.00 C ATOM 112 C TRP A 10 -9.173 -5.085 -1.098 1.00 0.00 C ATOM 113 O TRP A 10 -9.757 -6.164 -1.023 1.00 0.00 O ATOM 114 CB TRP A 10 -9.745 -3.314 -2.760 1.00 0.00 C ATOM 115 CG TRP A 10 -10.654 -2.193 -3.184 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.218 -1.235 -2.390 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.087 -1.908 -4.520 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.982 -0.382 -3.149 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.915 -0.772 -4.460 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.855 -2.509 -5.763 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.512 -0.225 -5.592 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.448 -1.962 -6.886 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.268 -0.830 -6.794 1.00 0.00 C ATOM 0 H TRP A 10 -8.777 -2.212 -0.685 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.022 -4.011 -1.162 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.711 -2.986 -2.865 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.884 -4.154 -3.440 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.083 -1.159 -1.321 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.513 0.413 -2.794 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.225 -3.383 -5.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.146 0.647 -5.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.276 -2.415 -7.851 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.716 -0.427 -7.690 1.00 0.00 H new ATOM 134 N ILE A 11 -7.840 -4.967 -1.000 1.00 0.00 N ATOM 135 CA ILE A 11 -6.974 -6.138 -0.814 1.00 0.00 C ATOM 136 C ILE A 11 -5.642 -5.731 -0.188 1.00 0.00 C ATOM 137 O ILE A 11 -5.038 -4.743 -0.608 1.00 0.00 O ATOM 138 CB ILE A 11 -6.679 -6.849 -2.176 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.910 -7.602 -2.696 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.499 -7.809 -2.058 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.715 -8.227 -4.061 1.00 0.00 C ATOM 0 H ILE A 11 -7.342 -4.078 -1.046 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.504 -6.824 -0.153 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.423 -6.067 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.173 -8.384 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.754 -6.913 -2.740 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.321 -8.286 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.609 -7.256 -1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.723 -8.571 -1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.629 -8.741 -4.360 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.482 -7.449 -4.788 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.893 -8.942 -4.020 1.00 0.00 H new ATOM 153 N PRO A 12 -5.160 -6.487 0.820 1.00 0.00 N ATOM 154 CA PRO A 12 -3.885 -6.199 1.478 1.00 0.00 C ATOM 155 C PRO A 12 -2.739 -6.126 0.480 1.00 0.00 C ATOM 156 O PRO A 12 -2.673 -6.900 -0.476 1.00 0.00 O ATOM 157 CB PRO A 12 -3.671 -7.363 2.443 1.00 0.00 C ATOM 158 CG PRO A 12 -4.690 -8.395 2.083 1.00 0.00 C ATOM 159 CD PRO A 12 -5.813 -7.677 1.384 1.00 0.00 C ATOM 0 HA PRO A 12 -3.908 -5.232 1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.662 -7.764 2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.793 -7.039 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.256 -9.156 1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.054 -8.905 2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.262 -8.295 0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.610 -7.407 2.077 1.00 0.00 H new ATOM 167 N CYS A 13 -1.863 -5.172 0.700 1.00 0.00 N ATOM 168 CA CYS A 13 -0.731 -4.946 -0.187 1.00 0.00 C ATOM 169 C CYS A 13 0.346 -6.009 -0.030 1.00 0.00 C ATOM 170 O CYS A 13 0.981 -6.121 1.022 1.00 0.00 O ATOM 171 CB CYS A 13 -0.137 -3.580 0.099 1.00 0.00 C ATOM 172 SG CYS A 13 -1.354 -2.375 0.701 1.00 0.00 S ATOM 0 H CYS A 13 -1.909 -4.531 1.492 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.097 -4.999 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.656 -3.685 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.325 -3.195 -0.810 1.00 0.00 H new ATOM 177 N ILE A 14 0.596 -6.743 -1.101 1.00 0.00 N ATOM 178 CA ILE A 14 1.637 -7.756 -1.099 1.00 0.00 C ATOM 179 C ILE A 14 2.980 -7.051 -1.005 1.00 0.00 C ATOM 180 O ILE A 14 3.925 -7.528 -0.365 1.00 0.00 O ATOM 181 CB ILE A 14 1.586 -8.624 -2.376 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.192 -9.234 -2.546 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.646 -9.719 -2.321 1.00 0.00 C ATOM 184 CD1 ILE A 14 0.017 -10.010 -3.834 1.00 0.00 C ATOM 0 H ILE A 14 0.092 -6.656 -1.983 1.00 0.00 H new ATOM 0 HA ILE A 14 1.488 -8.421 -0.249 1.00 0.00 H new ATOM 0 HB ILE A 14 1.795 -7.989 -3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.010 -9.896 -1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.550 -8.437 -2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.595 -10.320 -3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.634 -9.265 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.468 -10.355 -1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.995 -10.411 -3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.186 -9.348 -4.683 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.734 -10.830 -3.865 1.00 0.00 H new ATOM 196 N SER A 15 3.028 -5.885 -1.636 1.00 0.00 N ATOM 197 CA SER A 15 4.211 -5.049 -1.654 1.00 0.00 C ATOM 198 C SER A 15 4.628 -4.617 -0.249 1.00 0.00 C ATOM 199 O SER A 15 5.737 -4.116 -0.053 1.00 0.00 O ATOM 200 CB SER A 15 3.959 -3.829 -2.524 1.00 0.00 C ATOM 201 OG SER A 15 2.858 -3.083 -2.041 1.00 0.00 O ATOM 0 H SER A 15 2.240 -5.494 -2.152 1.00 0.00 H new ATOM 0 HA SER A 15 5.030 -5.636 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.849 -3.200 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.769 -4.142 -3.550 1.00 0.00 H new ATOM 0 HG SER A 15 3.110 -2.139 -1.965 1.00 0.00 H new ATOM 207 N SER A 16 3.757 -4.820 0.735 1.00 0.00 N ATOM 208 CA SER A 16 4.097 -4.460 2.104 1.00 0.00 C ATOM 209 C SER A 16 5.337 -5.241 2.527 1.00 0.00 C ATOM 210 O SER A 16 6.208 -4.729 3.235 1.00 0.00 O ATOM 211 CB SER A 16 2.939 -4.755 3.056 1.00 0.00 C ATOM 212 OG SER A 16 1.743 -4.145 2.609 1.00 0.00 O ATOM 0 H SER A 16 2.828 -5.224 0.613 1.00 0.00 H new ATOM 0 HA SER A 16 4.298 -3.390 2.149 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.794 -5.832 3.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.184 -4.393 4.055 1.00 0.00 H new ATOM 0 HG SER A 16 1.147 -4.828 2.236 1.00 0.00 H new ATOM 218 N ALA A 17 5.414 -6.482 2.048 1.00 0.00 N ATOM 219 CA ALA A 17 6.538 -7.357 2.343 1.00 0.00 C ATOM 220 C ALA A 17 7.849 -6.797 1.807 1.00 0.00 C ATOM 221 O ALA A 17 8.921 -7.129 2.308 1.00 0.00 O ATOM 222 CB ALA A 17 6.285 -8.747 1.780 1.00 0.00 C ATOM 0 H ALA A 17 4.703 -6.903 1.450 1.00 0.00 H new ATOM 0 HA ALA A 17 6.630 -7.422 3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.134 -9.392 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.383 -9.163 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.157 -8.684 0.699 1.00 0.00 H new ATOM 228 N ILE A 18 7.768 -5.953 0.788 1.00 0.00 N ATOM 229 CA ILE A 18 8.972 -5.374 0.210 1.00 0.00 C ATOM 230 C ILE A 18 9.165 -3.912 0.614 1.00 0.00 C ATOM 231 O ILE A 18 9.967 -3.205 0.004 1.00 0.00 O ATOM 232 CB ILE A 18 9.014 -5.504 -1.334 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.797 -4.840 -1.986 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.100 -6.970 -1.734 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.848 -4.823 -3.500 1.00 0.00 C ATOM 0 H ILE A 18 6.896 -5.657 0.350 1.00 0.00 H new ATOM 0 HA ILE A 18 9.798 -5.955 0.620 1.00 0.00 H new ATOM 0 HB ILE A 18 9.904 -4.985 -1.692 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.895 -5.363 -1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.716 -3.815 -1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.129 -7.050 -2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.005 -7.409 -1.314 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.228 -7.502 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.953 -4.337 -3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.730 -4.274 -3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.897 -5.846 -3.874 1.00 0.00 H new ATOM 247 N GLY A 19 8.477 -3.462 1.664 1.00 0.00 N ATOM 248 CA GLY A 19 8.681 -2.092 2.107 1.00 0.00 C ATOM 249 C GLY A 19 7.439 -1.217 2.122 1.00 0.00 C ATOM 250 O GLY A 19 7.425 -0.194 2.807 1.00 0.00 O ATOM 0 H GLY A 19 7.801 -4.004 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.102 -2.113 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.424 -1.626 1.460 1.00 0.00 H new ATOM 254 N CYS A 20 6.409 -1.576 1.369 1.00 0.00 N ATOM 255 CA CYS A 20 5.199 -0.756 1.332 1.00 0.00 C ATOM 256 C CYS A 20 4.499 -0.720 2.686 1.00 0.00 C ATOM 257 O CYS A 20 4.387 -1.732 3.374 1.00 0.00 O ATOM 258 CB CYS A 20 4.234 -1.234 0.252 1.00 0.00 C ATOM 259 SG CYS A 20 4.745 -0.777 -1.436 1.00 0.00 S ATOM 0 H CYS A 20 6.382 -2.412 0.785 1.00 0.00 H new ATOM 0 HA CYS A 20 5.514 0.258 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.141 -2.318 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.246 -0.818 0.449 1.00 0.00 H new ATOM 264 N SER A 21 4.033 0.462 3.059 1.00 0.00 N ATOM 265 CA SER A 21 3.346 0.653 4.320 1.00 0.00 C ATOM 266 C SER A 21 1.967 1.247 4.067 1.00 0.00 C ATOM 267 O SER A 21 1.821 2.186 3.278 1.00 0.00 O ATOM 268 CB SER A 21 4.170 1.572 5.228 1.00 0.00 C ATOM 269 OG SER A 21 3.578 1.705 6.510 1.00 0.00 O ATOM 0 H SER A 21 4.121 1.309 2.498 1.00 0.00 H new ATOM 0 HA SER A 21 3.227 -0.309 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.179 1.173 5.332 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.262 2.555 4.765 1.00 0.00 H new ATOM 0 HG SER A 21 4.129 2.296 7.065 1.00 0.00 H new ATOM 275 N CYS A 22 0.959 0.695 4.726 1.00 0.00 N ATOM 276 CA CYS A 22 -0.406 1.169 4.563 1.00 0.00 C ATOM 277 C CYS A 22 -0.610 2.481 5.310 1.00 0.00 C ATOM 278 O CYS A 22 -0.507 2.536 6.537 1.00 0.00 O ATOM 279 CB CYS A 22 -1.404 0.121 5.064 1.00 0.00 C ATOM 280 SG CYS A 22 -3.151 0.593 4.830 1.00 0.00 S ATOM 0 H CYS A 22 1.061 -0.082 5.379 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.581 1.339 3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.219 -0.820 4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.225 -0.059 6.124 1.00 0.00 H new ATOM 285 N LYS A 23 -0.907 3.533 4.566 1.00 0.00 N ATOM 286 CA LYS A 23 -1.140 4.844 5.142 1.00 0.00 C ATOM 287 C LYS A 23 -2.431 5.409 4.574 1.00 0.00 C ATOM 288 O LYS A 23 -2.598 5.462 3.363 1.00 0.00 O ATOM 289 CB LYS A 23 0.028 5.789 4.831 1.00 0.00 C ATOM 290 CG LYS A 23 1.388 5.275 5.291 1.00 0.00 C ATOM 291 CD LYS A 23 1.449 5.098 6.802 1.00 0.00 C ATOM 292 CE LYS A 23 1.326 6.427 7.532 1.00 0.00 C ATOM 293 NZ LYS A 23 2.440 7.352 7.188 1.00 0.00 N ATOM 0 H LYS A 23 -0.993 3.502 3.550 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.220 4.750 6.225 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.063 5.964 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.163 6.752 5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.599 4.322 4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.165 5.972 4.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.648 4.432 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.390 4.619 7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.374 6.894 7.279 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.318 6.251 8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.460 8.139 7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.343 6.838 7.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.297 7.726 6.228 1.00 0.00 H new ATOM 307 N SER A 24 -3.341 5.812 5.448 1.00 0.00 N ATOM 308 CA SER A 24 -4.627 6.358 5.020 1.00 0.00 C ATOM 309 C SER A 24 -5.388 5.341 4.163 1.00 0.00 C ATOM 310 O SER A 24 -6.070 5.699 3.206 1.00 0.00 O ATOM 311 CB SER A 24 -4.415 7.667 4.252 1.00 0.00 C ATOM 312 OG SER A 24 -3.644 8.583 5.016 1.00 0.00 O ATOM 0 H SER A 24 -3.216 5.773 6.460 1.00 0.00 H new ATOM 0 HA SER A 24 -5.228 6.569 5.904 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.912 7.462 3.307 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.380 8.112 4.009 1.00 0.00 H new ATOM 0 HG SER A 24 -3.519 9.411 4.506 1.00 0.00 H new ATOM 318 N LYS A 25 -5.254 4.064 4.544 1.00 0.00 N ATOM 319 CA LYS A 25 -5.912 2.943 3.864 1.00 0.00 C ATOM 320 C LYS A 25 -5.320 2.653 2.476 1.00 0.00 C ATOM 321 O LYS A 25 -5.876 1.857 1.717 1.00 0.00 O ATOM 322 CB LYS A 25 -7.425 3.178 3.764 1.00 0.00 C ATOM 323 CG LYS A 25 -8.122 3.277 5.117 1.00 0.00 C ATOM 324 CD LYS A 25 -8.105 1.949 5.862 1.00 0.00 C ATOM 325 CE LYS A 25 -9.034 0.934 5.214 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.949 -0.402 5.864 1.00 0.00 N ATOM 0 H LYS A 25 -4.682 3.779 5.339 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.728 2.060 4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.605 4.096 3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.873 2.364 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.633 4.040 5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.153 3.599 4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.089 1.554 5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.404 2.108 6.898 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.060 1.297 5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.784 0.838 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.356 -1.032 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.528 -0.302 6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.903 -0.807 5.950 1.00 0.00 H new ATOM 340 N VAL A 26 -4.181 3.261 2.162 1.00 0.00 N ATOM 341 CA VAL A 26 -3.518 3.027 0.883 1.00 0.00 C ATOM 342 C VAL A 26 -2.011 2.866 1.105 1.00 0.00 C ATOM 343 O VAL A 26 -1.403 3.593 1.882 1.00 0.00 O ATOM 344 CB VAL A 26 -3.819 4.151 -0.141 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.482 5.523 0.422 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.082 3.907 -1.451 1.00 0.00 C ATOM 0 H VAL A 26 -3.698 3.919 2.774 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.914 2.105 0.457 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.890 4.131 -0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.706 6.287 -0.323 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.076 5.705 1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.423 5.562 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.310 4.710 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.008 3.882 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.399 2.954 -1.875 1.00 0.00 H new ATOM 356 N CYS A 27 -1.422 1.866 0.472 1.00 0.00 N ATOM 357 CA CYS A 27 -0.003 1.581 0.659 1.00 0.00 C ATOM 358 C CYS A 27 0.927 2.494 -0.130 1.00 0.00 C ATOM 359 O CYS A 27 0.737 2.728 -1.328 1.00 0.00 O ATOM 360 CB CYS A 27 0.271 0.126 0.315 1.00 0.00 C ATOM 361 SG CYS A 27 -0.198 -1.016 1.649 1.00 0.00 S ATOM 0 H CYS A 27 -1.899 1.238 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 27 0.216 1.777 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.275 -0.137 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.331 0.003 0.095 1.00 0.00 H new ATOM 366 N TYR A 28 1.962 2.973 0.560 1.00 0.00 N ATOM 367 CA TYR A 28 2.983 3.829 -0.032 1.00 0.00 C ATOM 368 C TYR A 28 4.363 3.283 0.300 1.00 0.00 C ATOM 369 O TYR A 28 4.591 2.739 1.380 1.00 0.00 O ATOM 370 CB TYR A 28 2.910 5.275 0.473 1.00 0.00 C ATOM 371 CG TYR A 28 1.818 6.129 -0.143 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.513 5.673 -0.260 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.106 7.405 -0.608 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.471 6.461 -0.822 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.127 8.200 -1.171 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.159 7.723 -1.276 1.00 0.00 C ATOM 377 OH TYR A 28 -1.138 8.509 -1.837 1.00 0.00 O ATOM 0 H TYR A 28 2.114 2.776 1.549 1.00 0.00 H new ATOM 0 HA TYR A 28 2.803 3.833 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.767 5.257 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.871 5.755 0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.263 4.684 0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.115 7.783 -0.528 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.482 6.089 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.370 9.190 -1.527 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.753 9.370 -2.105 1.00 0.00 H new ATOM 387 N ARG A 29 5.272 3.457 -0.631 1.00 0.00 N ATOM 388 CA ARG A 29 6.647 3.026 -0.482 1.00 0.00 C ATOM 389 C ARG A 29 7.540 4.258 -0.447 1.00 0.00 C ATOM 390 O ARG A 29 7.841 4.854 -1.481 1.00 0.00 O ATOM 391 CB ARG A 29 7.043 2.075 -1.626 1.00 0.00 C ATOM 392 CG ARG A 29 6.779 2.635 -3.019 1.00 0.00 C ATOM 393 CD ARG A 29 6.943 1.581 -4.104 1.00 0.00 C ATOM 394 NE ARG A 29 5.983 0.487 -3.956 1.00 0.00 N ATOM 395 CZ ARG A 29 5.719 -0.415 -4.901 1.00 0.00 C ATOM 396 NH1 ARG A 29 6.323 -0.340 -6.083 1.00 0.00 N ATOM 397 NH2 ARG A 29 4.845 -1.388 -4.664 1.00 0.00 N ATOM 0 H ARG A 29 5.077 3.907 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 29 6.766 2.472 0.449 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.103 1.837 -1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.496 1.139 -1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.768 3.041 -3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.463 3.462 -3.212 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.816 2.045 -5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.956 1.181 -4.070 1.00 0.00 H new ATOM 0 HE ARG A 29 5.482 0.409 -3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.990 0.409 -6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.119 -1.032 -6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.377 -1.444 -3.759 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.642 -2.079 -5.387 1.00 0.00 H new