USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 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+ 178:sc= -0.618 (180deg=-0.662) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 77:sc= 0.0932 USER MOD Single : A 16 SER OG : rot -75:sc= 1.3 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 137:sc= 0.287 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0715 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0574 (180deg=-0.349) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.926 6.552 0.918 1.00 0.00 N ATOM 2 CA GLY A 1 6.132 7.737 0.646 1.00 0.00 C ATOM 3 C GLY A 1 5.469 7.730 -0.723 1.00 0.00 C ATOM 4 O GLY A 1 4.558 8.517 -0.970 1.00 0.00 O ATOM 0 H1 GLY A 1 7.374 6.641 1.852 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.312 5.713 0.907 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.662 6.452 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.362 7.831 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.770 8.617 0.726 1.00 0.00 H new ATOM 8 N ILE A 2 5.914 6.848 -1.611 1.00 0.00 N ATOM 9 CA ILE A 2 5.345 6.766 -2.954 1.00 0.00 C ATOM 10 C ILE A 2 4.208 5.749 -2.994 1.00 0.00 C ATOM 11 O ILE A 2 4.387 4.609 -2.589 1.00 0.00 O ATOM 12 CB ILE A 2 6.423 6.378 -3.997 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.568 7.400 -3.987 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.821 6.267 -5.392 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.126 8.820 -4.280 1.00 0.00 C ATOM 0 H ILE A 2 6.664 6.181 -1.428 1.00 0.00 H new ATOM 0 HA ILE A 2 4.955 7.752 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 2 6.822 5.401 -3.724 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.055 7.375 -3.012 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.314 7.103 -4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.600 5.994 -6.104 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.044 5.503 -5.393 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.388 7.225 -5.679 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.991 9.483 -4.255 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.666 8.861 -5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.403 9.138 -3.529 1.00 0.00 H new ATOM 27 N PRO A 3 3.021 6.144 -3.474 1.00 0.00 N ATOM 28 CA PRO A 3 1.864 5.246 -3.548 1.00 0.00 C ATOM 29 C PRO A 3 2.145 3.993 -4.380 1.00 0.00 C ATOM 30 O PRO A 3 2.468 4.080 -5.564 1.00 0.00 O ATOM 31 CB PRO A 3 0.775 6.100 -4.210 1.00 0.00 C ATOM 32 CG PRO A 3 1.494 7.253 -4.827 1.00 0.00 C ATOM 33 CD PRO A 3 2.707 7.488 -3.977 1.00 0.00 C ATOM 0 HA PRO A 3 1.584 4.873 -2.563 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.231 5.529 -4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.043 6.440 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.776 7.031 -5.856 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.859 8.139 -4.854 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.531 7.905 -4.556 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.502 8.186 -3.165 1.00 0.00 H new ATOM 41 N CYS A 4 2.014 2.834 -3.745 1.00 0.00 N ATOM 42 CA CYS A 4 2.244 1.556 -4.410 1.00 0.00 C ATOM 43 C CYS A 4 1.066 1.204 -5.307 1.00 0.00 C ATOM 44 O CYS A 4 1.203 0.451 -6.268 1.00 0.00 O ATOM 45 CB CYS A 4 2.464 0.442 -3.377 1.00 0.00 C ATOM 46 SG CYS A 4 3.826 0.772 -2.211 1.00 0.00 S ATOM 0 H CYS A 4 1.748 2.753 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 4 3.140 1.648 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.543 0.297 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.667 -0.492 -3.902 1.00 0.00 H new ATOM 51 N GLY A 5 -0.097 1.743 -4.971 1.00 0.00 N ATOM 52 CA GLY A 5 -1.290 1.468 -5.742 1.00 0.00 C ATOM 53 C GLY A 5 -2.245 0.568 -4.992 1.00 0.00 C ATOM 54 O GLY A 5 -3.461 0.663 -5.157 1.00 0.00 O ATOM 0 H GLY A 5 -0.235 2.367 -4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.789 2.405 -5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.013 0.999 -6.686 1.00 0.00 H new ATOM 58 N GLU A 6 -1.686 -0.304 -4.161 1.00 0.00 N ATOM 59 CA GLU A 6 -2.478 -1.230 -3.370 1.00 0.00 C ATOM 60 C GLU A 6 -3.398 -0.469 -2.425 1.00 0.00 C ATOM 61 O GLU A 6 -2.957 0.432 -1.711 1.00 0.00 O ATOM 62 CB GLU A 6 -1.560 -2.144 -2.556 1.00 0.00 C ATOM 63 CG GLU A 6 -0.518 -2.878 -3.382 1.00 0.00 C ATOM 64 CD GLU A 6 0.537 -3.536 -2.514 1.00 0.00 C ATOM 65 OE1 GLU A 6 1.232 -2.812 -1.768 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.682 -4.775 -2.577 1.00 0.00 O ATOM 0 H GLU A 6 -0.679 -0.387 -4.019 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.082 -1.832 -4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.052 -1.548 -1.798 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.171 -2.877 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.008 -3.636 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.039 -2.178 -4.066 1.00 0.00 H new ATOM 73 N SER A 7 -4.666 -0.832 -2.417 1.00 0.00 N ATOM 74 CA SER A 7 -5.624 -0.188 -1.543 1.00 0.00 C ATOM 75 C SER A 7 -5.970 -1.133 -0.403 1.00 0.00 C ATOM 76 O SER A 7 -6.360 -2.277 -0.636 1.00 0.00 O ATOM 77 CB SER A 7 -6.877 0.192 -2.317 1.00 0.00 C ATOM 78 OG SER A 7 -6.688 -0.001 -3.710 1.00 0.00 O ATOM 0 H SER A 7 -5.055 -1.569 -3.005 1.00 0.00 H new ATOM 0 HA SER A 7 -5.188 0.725 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.718 -0.409 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.129 1.234 -2.121 1.00 0.00 H new ATOM 0 HG SER A 7 -7.506 0.248 -4.189 1.00 0.00 H new ATOM 84 N CYS A 8 -5.813 -0.650 0.817 1.00 0.00 N ATOM 85 CA CYS A 8 -6.083 -1.446 2.012 1.00 0.00 C ATOM 86 C CYS A 8 -7.556 -1.805 2.122 1.00 0.00 C ATOM 87 O CYS A 8 -7.934 -2.727 2.839 1.00 0.00 O ATOM 88 CB CYS A 8 -5.624 -0.689 3.259 1.00 0.00 C ATOM 89 SG CYS A 8 -4.040 0.188 3.040 1.00 0.00 S ATOM 0 H CYS A 8 -5.497 0.300 1.012 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.522 -2.377 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.392 0.031 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.529 -1.392 4.086 1.00 0.00 H new ATOM 94 N VAL A 9 -8.368 -1.069 1.394 1.00 0.00 N ATOM 95 CA VAL A 9 -9.807 -1.290 1.375 1.00 0.00 C ATOM 96 C VAL A 9 -10.135 -2.582 0.630 1.00 0.00 C ATOM 97 O VAL A 9 -11.070 -3.297 0.983 1.00 0.00 O ATOM 98 CB VAL A 9 -10.548 -0.110 0.702 1.00 0.00 C ATOM 99 CG1 VAL A 9 -12.057 -0.284 0.807 1.00 0.00 C ATOM 100 CG2 VAL A 9 -10.117 1.214 1.316 1.00 0.00 C ATOM 0 H VAL A 9 -8.056 -0.302 0.799 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.142 -1.368 2.409 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.281 -0.102 -0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.555 0.558 0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.352 -1.210 0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.346 -0.325 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.649 2.031 0.829 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.349 1.214 2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.044 1.347 1.178 1.00 0.00 H new ATOM 110 N TRP A 10 -9.359 -2.863 -0.408 1.00 0.00 N ATOM 111 CA TRP A 10 -9.564 -4.058 -1.214 1.00 0.00 C ATOM 112 C TRP A 10 -8.769 -5.241 -0.672 1.00 0.00 C ATOM 113 O TRP A 10 -9.323 -6.313 -0.440 1.00 0.00 O ATOM 114 CB TRP A 10 -9.169 -3.796 -2.672 1.00 0.00 C ATOM 115 CG TRP A 10 -10.031 -2.781 -3.368 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.267 -1.492 -2.981 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.774 -2.977 -4.578 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.109 -0.877 -3.876 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.433 -1.767 -4.864 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.943 -4.059 -5.448 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.248 -1.609 -5.983 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.753 -3.901 -6.557 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.395 -2.686 -6.816 1.00 0.00 C ATOM 0 H TRP A 10 -8.580 -2.278 -0.712 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.624 -4.307 -1.166 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.133 -3.458 -2.702 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.214 -4.735 -3.224 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.852 -1.025 -2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.439 0.086 -3.814 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.450 -5.001 -5.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.745 -0.672 -6.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.892 -4.730 -7.235 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.020 -2.595 -7.692 1.00 0.00 H new ATOM 134 N ILE A 11 -7.466 -5.040 -0.482 1.00 0.00 N ATOM 135 CA ILE A 11 -6.587 -6.095 0.017 1.00 0.00 C ATOM 136 C ILE A 11 -5.353 -5.511 0.701 1.00 0.00 C ATOM 137 O ILE A 11 -4.929 -4.399 0.388 1.00 0.00 O ATOM 138 CB ILE A 11 -6.122 -7.057 -1.118 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.948 -6.316 -2.455 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.088 -8.223 -1.273 1.00 0.00 C ATOM 141 CD1 ILE A 11 -4.684 -5.487 -2.552 1.00 0.00 C ATOM 0 H ILE A 11 -6.995 -4.154 -0.667 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.174 -6.662 0.740 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.148 -7.452 -0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.952 -7.046 -3.264 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.808 -5.664 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.741 -8.879 -2.071 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.136 -8.782 -0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.079 -7.844 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.642 -5.000 -3.526 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.684 -4.730 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.815 -6.134 -2.432 1.00 0.00 H new ATOM 153 N PRO A 12 -4.753 -6.256 1.642 1.00 0.00 N ATOM 154 CA PRO A 12 -3.554 -5.812 2.352 1.00 0.00 C ATOM 155 C PRO A 12 -2.367 -5.683 1.404 1.00 0.00 C ATOM 156 O PRO A 12 -2.271 -6.419 0.421 1.00 0.00 O ATOM 157 CB PRO A 12 -3.296 -6.916 3.386 1.00 0.00 C ATOM 158 CG PRO A 12 -4.552 -7.722 3.432 1.00 0.00 C ATOM 159 CD PRO A 12 -5.181 -7.594 2.075 1.00 0.00 C ATOM 0 HA PRO A 12 -3.687 -4.830 2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.445 -7.532 3.098 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.066 -6.492 4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.337 -8.765 3.665 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.223 -7.354 4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.833 -8.370 1.393 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.267 -7.675 2.123 1.00 0.00 H new ATOM 167 N CYS A 13 -1.484 -4.737 1.693 1.00 0.00 N ATOM 168 CA CYS A 13 -0.311 -4.489 0.858 1.00 0.00 C ATOM 169 C CYS A 13 0.562 -5.734 0.733 1.00 0.00 C ATOM 170 O CYS A 13 1.325 -6.052 1.641 1.00 0.00 O ATOM 171 CB CYS A 13 0.536 -3.365 1.460 1.00 0.00 C ATOM 172 SG CYS A 13 -0.423 -1.998 2.185 1.00 0.00 S ATOM 0 H CYS A 13 -1.557 -4.124 2.505 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.672 -4.207 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.181 -3.787 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.187 -2.963 0.684 1.00 0.00 H new ATOM 177 N ILE A 14 0.500 -6.405 -0.403 1.00 0.00 N ATOM 178 CA ILE A 14 1.337 -7.572 -0.628 1.00 0.00 C ATOM 179 C ILE A 14 2.773 -7.087 -0.741 1.00 0.00 C ATOM 180 O ILE A 14 3.723 -7.675 -0.195 1.00 0.00 O ATOM 181 CB ILE A 14 0.931 -8.332 -1.909 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.548 -8.722 -1.845 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.803 -9.567 -2.099 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.072 -9.347 -3.121 1.00 0.00 C ATOM 0 H ILE A 14 -0.116 -6.165 -1.180 1.00 0.00 H new ATOM 0 HA ILE A 14 1.220 -8.269 0.202 1.00 0.00 H new ATOM 0 HB ILE A 14 1.081 -7.675 -2.766 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.694 -9.422 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.138 -7.835 -1.617 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.501 -10.089 -3.007 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.847 -9.266 -2.183 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.685 -10.231 -1.243 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.126 -9.596 -2.998 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.959 -8.642 -3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.508 -10.254 -3.340 1.00 0.00 H new ATOM 196 N SER A 15 2.899 -5.958 -1.418 1.00 0.00 N ATOM 197 CA SER A 15 4.172 -5.302 -1.614 1.00 0.00 C ATOM 198 C SER A 15 4.771 -4.825 -0.292 1.00 0.00 C ATOM 199 O SER A 15 5.850 -4.229 -0.277 1.00 0.00 O ATOM 200 CB SER A 15 4.007 -4.131 -2.567 1.00 0.00 C ATOM 201 OG SER A 15 3.531 -4.560 -3.830 1.00 0.00 O ATOM 0 H SER A 15 2.113 -5.471 -1.848 1.00 0.00 H new ATOM 0 HA SER A 15 4.861 -6.028 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.312 -3.407 -2.141 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.963 -3.622 -2.690 1.00 0.00 H new ATOM 0 HG SER A 15 2.571 -4.748 -3.771 1.00 0.00 H new ATOM 207 N SER A 16 4.098 -5.114 0.822 1.00 0.00 N ATOM 208 CA SER A 16 4.622 -4.744 2.125 1.00 0.00 C ATOM 209 C SER A 16 5.933 -5.480 2.326 1.00 0.00 C ATOM 210 O SER A 16 6.866 -4.967 2.948 1.00 0.00 O ATOM 211 CB SER A 16 3.640 -5.097 3.245 1.00 0.00 C ATOM 212 OG SER A 16 3.311 -6.475 3.222 1.00 0.00 O ATOM 0 H SER A 16 3.200 -5.597 0.843 1.00 0.00 H new ATOM 0 HA SER A 16 4.775 -3.665 2.162 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.077 -4.841 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.733 -4.502 3.138 1.00 0.00 H new ATOM 0 HG SER A 16 2.695 -6.652 2.481 1.00 0.00 H new ATOM 218 N ALA A 17 5.991 -6.686 1.752 1.00 0.00 N ATOM 219 CA ALA A 17 7.180 -7.519 1.829 1.00 0.00 C ATOM 220 C ALA A 17 8.386 -6.817 1.214 1.00 0.00 C ATOM 221 O ALA A 17 9.530 -7.161 1.503 1.00 0.00 O ATOM 222 CB ALA A 17 6.931 -8.853 1.142 1.00 0.00 C ATOM 0 H ALA A 17 5.221 -7.102 1.228 1.00 0.00 H new ATOM 0 HA ALA A 17 7.401 -7.700 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.828 -9.468 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.104 -9.366 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.682 -8.682 0.095 1.00 0.00 H new ATOM 228 N ILE A 18 8.129 -5.828 0.364 1.00 0.00 N ATOM 229 CA ILE A 18 9.204 -5.092 -0.274 1.00 0.00 C ATOM 230 C ILE A 18 9.176 -3.595 0.062 1.00 0.00 C ATOM 231 O ILE A 18 9.708 -2.781 -0.695 1.00 0.00 O ATOM 232 CB ILE A 18 9.215 -5.287 -1.810 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.847 -4.967 -2.421 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.640 -6.707 -2.159 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.785 -5.174 -3.919 1.00 0.00 C ATOM 0 H ILE A 18 7.191 -5.522 0.105 1.00 0.00 H new ATOM 0 HA ILE A 18 10.124 -5.511 0.134 1.00 0.00 H new ATOM 0 HB ILE A 18 9.938 -4.591 -2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.092 -5.592 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.592 -3.932 -2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.643 -6.830 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.641 -6.893 -1.770 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.940 -7.416 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.786 -4.927 -4.279 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.516 -4.529 -4.406 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.008 -6.215 -4.152 1.00 0.00 H new ATOM 247 N GLY A 19 8.616 -3.231 1.218 1.00 0.00 N ATOM 248 CA GLY A 19 8.635 -1.826 1.611 1.00 0.00 C ATOM 249 C GLY A 19 7.292 -1.109 1.661 1.00 0.00 C ATOM 250 O GLY A 19 7.183 -0.080 2.328 1.00 0.00 O ATOM 0 H GLY A 19 8.160 -3.865 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.095 -1.755 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.282 -1.288 0.918 1.00 0.00 H new ATOM 254 N CYS A 20 6.277 -1.594 0.956 1.00 0.00 N ATOM 255 CA CYS A 20 4.981 -0.907 0.963 1.00 0.00 C ATOM 256 C CYS A 20 4.296 -0.992 2.328 1.00 0.00 C ATOM 257 O CYS A 20 4.297 -2.032 2.978 1.00 0.00 O ATOM 258 CB CYS A 20 4.063 -1.445 -0.135 1.00 0.00 C ATOM 259 SG CYS A 20 4.631 -1.051 -1.826 1.00 0.00 S ATOM 0 H CYS A 20 6.317 -2.438 0.384 1.00 0.00 H new ATOM 0 HA CYS A 20 5.179 0.145 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.983 -2.527 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.063 -1.036 0.007 1.00 0.00 H new ATOM 264 N SER A 21 3.720 0.121 2.753 1.00 0.00 N ATOM 265 CA SER A 21 3.035 0.204 4.032 1.00 0.00 C ATOM 266 C SER A 21 1.688 0.902 3.861 1.00 0.00 C ATOM 267 O SER A 21 1.581 1.880 3.123 1.00 0.00 O ATOM 268 CB SER A 21 3.916 0.955 5.033 1.00 0.00 C ATOM 269 OG SER A 21 4.553 2.061 4.413 1.00 0.00 O ATOM 0 H SER A 21 3.714 0.991 2.221 1.00 0.00 H new ATOM 0 HA SER A 21 2.849 -0.800 4.413 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.309 1.301 5.870 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.667 0.279 5.442 1.00 0.00 H new ATOM 0 HG SER A 21 5.110 2.528 5.070 1.00 0.00 H new ATOM 275 N CYS A 22 0.661 0.385 4.523 1.00 0.00 N ATOM 276 CA CYS A 22 -0.677 0.956 4.420 1.00 0.00 C ATOM 277 C CYS A 22 -0.774 2.290 5.156 1.00 0.00 C ATOM 278 O CYS A 22 -0.380 2.401 6.317 1.00 0.00 O ATOM 279 CB CYS A 22 -1.719 -0.020 4.979 1.00 0.00 C ATOM 280 SG CYS A 22 -3.431 0.610 4.927 1.00 0.00 S ATOM 0 H CYS A 22 0.728 -0.427 5.136 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.878 1.134 3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.668 -0.951 4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.462 -0.258 6.011 1.00 0.00 H new ATOM 285 N LYS A 23 -1.314 3.290 4.475 1.00 0.00 N ATOM 286 CA LYS A 23 -1.488 4.617 5.044 1.00 0.00 C ATOM 287 C LYS A 23 -2.648 5.314 4.344 1.00 0.00 C ATOM 288 O LYS A 23 -2.677 5.389 3.120 1.00 0.00 O ATOM 289 CB LYS A 23 -0.216 5.451 4.878 1.00 0.00 C ATOM 290 CG LYS A 23 -0.260 6.781 5.617 1.00 0.00 C ATOM 291 CD LYS A 23 0.520 7.857 4.879 1.00 0.00 C ATOM 292 CE LYS A 23 -0.185 8.261 3.590 1.00 0.00 C ATOM 293 NZ LYS A 23 0.590 9.267 2.814 1.00 0.00 N ATOM 0 H LYS A 23 -1.643 3.204 3.513 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.699 4.517 6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.636 4.874 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.051 5.639 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.296 7.098 5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.151 6.655 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.638 8.730 5.521 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.521 7.492 4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.347 7.376 2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.168 8.668 3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.572 9.016 1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.166 10.208 2.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.574 9.282 3.150 1.00 0.00 H new ATOM 307 N SER A 24 -3.599 5.818 5.117 1.00 0.00 N ATOM 308 CA SER A 24 -4.762 6.506 4.557 1.00 0.00 C ATOM 309 C SER A 24 -5.548 5.583 3.618 1.00 0.00 C ATOM 310 O SER A 24 -6.090 6.026 2.608 1.00 0.00 O ATOM 311 CB SER A 24 -4.324 7.777 3.817 1.00 0.00 C ATOM 312 OG SER A 24 -3.510 8.594 4.645 1.00 0.00 O ATOM 0 H SER A 24 -3.592 5.765 6.136 1.00 0.00 H new ATOM 0 HA SER A 24 -5.419 6.788 5.380 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.775 7.506 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.203 8.338 3.499 1.00 0.00 H new ATOM 0 HG SER A 24 -3.242 9.397 4.151 1.00 0.00 H new ATOM 318 N LYS A 25 -5.600 4.298 3.980 1.00 0.00 N ATOM 319 CA LYS A 25 -6.312 3.266 3.212 1.00 0.00 C ATOM 320 C LYS A 25 -5.605 2.916 1.896 1.00 0.00 C ATOM 321 O LYS A 25 -6.162 2.191 1.066 1.00 0.00 O ATOM 322 CB LYS A 25 -7.769 3.671 2.920 1.00 0.00 C ATOM 323 CG LYS A 25 -8.715 3.565 4.113 1.00 0.00 C ATOM 324 CD LYS A 25 -8.504 4.686 5.120 1.00 0.00 C ATOM 325 CE LYS A 25 -9.548 4.651 6.225 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.926 4.858 5.696 1.00 0.00 N ATOM 0 H LYS A 25 -5.147 3.939 4.820 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.311 2.378 3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.780 4.698 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.151 3.044 2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.746 3.587 3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.568 2.604 4.606 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.509 4.601 5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.547 5.648 4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.498 3.692 6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.323 5.422 6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.560 5.130 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.913 5.612 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.268 3.976 5.264 1.00 0.00 H new ATOM 340 N VAL A 26 -4.382 3.393 1.714 1.00 0.00 N ATOM 341 CA VAL A 26 -3.624 3.095 0.505 1.00 0.00 C ATOM 342 C VAL A 26 -2.154 2.837 0.849 1.00 0.00 C ATOM 343 O VAL A 26 -1.589 3.473 1.727 1.00 0.00 O ATOM 344 CB VAL A 26 -3.779 4.215 -0.559 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.606 5.591 0.059 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.808 4.020 -1.717 1.00 0.00 C ATOM 0 H VAL A 26 -3.894 3.986 2.385 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.032 2.186 0.063 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.792 4.147 -0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.720 6.353 -0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.360 5.740 0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.613 5.669 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.943 4.821 -2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.785 4.039 -1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.001 3.060 -2.196 1.00 0.00 H new ATOM 356 N CYS A 27 -1.566 1.858 0.193 1.00 0.00 N ATOM 357 CA CYS A 27 -0.188 1.460 0.453 1.00 0.00 C ATOM 358 C CYS A 27 0.837 2.392 -0.203 1.00 0.00 C ATOM 359 O CYS A 27 0.700 2.768 -1.368 1.00 0.00 O ATOM 360 CB CYS A 27 -0.002 0.031 -0.045 1.00 0.00 C ATOM 361 SG CYS A 27 -1.279 -1.115 0.576 1.00 0.00 S ATOM 0 H CYS A 27 -2.025 1.313 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.010 1.525 1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.018 0.027 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.980 -0.329 0.261 1.00 0.00 H new ATOM 366 N TYR A 28 1.877 2.739 0.558 1.00 0.00 N ATOM 367 CA TYR A 28 2.958 3.598 0.081 1.00 0.00 C ATOM 368 C TYR A 28 4.309 2.945 0.345 1.00 0.00 C ATOM 369 O TYR A 28 4.501 2.282 1.360 1.00 0.00 O ATOM 370 CB TYR A 28 2.972 4.965 0.775 1.00 0.00 C ATOM 371 CG TYR A 28 1.787 5.857 0.493 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.534 5.574 1.008 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.941 7.008 -0.264 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.536 6.410 0.769 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.879 7.854 -0.501 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.359 7.548 0.016 1.00 0.00 C ATOM 377 OH TYR A 28 -1.418 8.393 -0.204 1.00 0.00 O ATOM 0 H TYR A 28 1.992 2.431 1.524 1.00 0.00 H new ATOM 0 HA TYR A 28 2.783 3.738 -0.986 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.034 4.804 1.851 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.879 5.493 0.479 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.392 4.686 1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.911 7.246 -0.676 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.510 6.172 1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.017 8.750 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.124 9.150 -0.753 1.00 0.00 H new ATOM 387 N ARG A 29 5.243 3.175 -0.550 1.00 0.00 N ATOM 388 CA ARG A 29 6.590 2.661 -0.422 1.00 0.00 C ATOM 389 C ARG A 29 7.532 3.846 -0.360 1.00 0.00 C ATOM 390 O ARG A 29 7.733 4.533 -1.360 1.00 0.00 O ATOM 391 CB ARG A 29 6.945 1.764 -1.610 1.00 0.00 C ATOM 392 CG ARG A 29 8.228 0.974 -1.427 1.00 0.00 C ATOM 393 CD ARG A 29 8.555 0.160 -2.670 1.00 0.00 C ATOM 394 NE ARG A 29 7.412 -0.639 -3.118 1.00 0.00 N ATOM 395 CZ ARG A 29 7.440 -1.466 -4.162 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.564 -1.638 -4.851 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.339 -2.128 -4.511 1.00 0.00 N ATOM 0 H ARG A 29 5.089 3.728 -1.393 1.00 0.00 H new ATOM 0 HA ARG A 29 6.674 2.057 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.124 1.068 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.035 2.381 -2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.050 1.656 -1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.129 0.309 -0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.865 0.831 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.398 -0.498 -2.461 1.00 0.00 H new ATOM 0 HE ARG A 29 6.539 -0.557 -2.597 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.410 -1.136 -4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.581 -2.272 -5.650 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.478 -2.001 -3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.357 -2.762 -5.310 1.00 0.00 H new