USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 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 5 GLN : amide:sc= -0.328 X(o=-0.33,f=-0.33) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -28:sc= 0.52 USER MOD Single : A 15 SER OG : rot 180:sc=0.000482 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.05 (180deg=-0.268) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc=-0.00874 (180deg=-0.196) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.168 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.662 USER MOD Single : A 30 ASN : amide:sc= -0.18 K(o=-0.18,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.500 -4.829 8.277 1.00 1.00 N ATOM 20 CA VAL A 2 3.853 -3.411 8.579 1.00 1.00 C ATOM 21 C VAL A 2 5.344 -3.204 8.299 1.00 1.00 C ATOM 22 O VAL A 2 6.174 -3.858 8.903 1.00 1.00 O ATOM 23 CB VAL A 2 3.464 -3.143 10.070 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.125 -4.149 11.051 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.831 -1.705 10.513 1.00 1.00 C ATOM 0 HA VAL A 2 3.314 -2.701 7.952 1.00 1.00 H new ATOM 0 HB VAL A 2 2.383 -3.273 10.112 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.820 -3.916 12.071 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.810 -5.162 10.801 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.210 -4.076 10.971 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.544 -1.561 11.555 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.906 -1.555 10.409 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.302 -0.986 9.888 1.00 1.00 H new ATOM 35 N ILE A 3 5.641 -2.307 7.391 1.00 1.00 N ATOM 36 CA ILE A 3 7.083 -2.045 7.053 1.00 1.00 C ATOM 37 C ILE A 3 7.475 -0.572 6.935 1.00 1.00 C ATOM 38 O ILE A 3 6.656 0.321 6.826 1.00 1.00 O ATOM 39 CB ILE A 3 7.457 -2.779 5.710 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.745 -2.174 4.466 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.003 -4.232 5.853 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.318 -2.778 3.163 1.00 1.00 C ATOM 0 H ILE A 3 4.961 -1.750 6.873 1.00 1.00 H new ATOM 0 HA ILE A 3 7.643 -2.435 7.903 1.00 1.00 H new ATOM 0 HB ILE A 3 8.530 -2.676 5.552 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.674 -2.368 4.523 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.872 -1.092 4.458 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.243 -4.780 4.942 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.515 -4.692 6.698 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.926 -4.262 6.021 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.807 -2.342 2.304 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.384 -2.561 3.099 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.167 -3.858 3.165 1.00 1.00 H new ATOM 54 N GLY A 4 8.778 -0.423 6.947 1.00 1.00 N ATOM 55 CA GLY A 4 9.423 0.882 6.850 1.00 1.00 C ATOM 56 C GLY A 4 9.608 1.317 5.399 1.00 1.00 C ATOM 57 O GLY A 4 10.650 1.802 5.020 1.00 1.00 O ATOM 0 H GLY A 4 9.432 -1.202 7.024 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.824 1.624 7.378 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.393 0.845 7.345 1.00 1.00 H new ATOM 61 N GLN A 5 8.560 1.111 4.644 1.00 1.00 N ATOM 62 CA GLN A 5 8.544 1.478 3.209 1.00 1.00 C ATOM 63 C GLN A 5 7.577 2.651 3.230 1.00 1.00 C ATOM 64 O GLN A 5 6.375 2.469 3.209 1.00 1.00 O ATOM 65 CB GLN A 5 8.000 0.317 2.350 1.00 1.00 C ATOM 66 CG GLN A 5 7.896 0.732 0.867 1.00 1.00 C ATOM 67 CD GLN A 5 9.271 1.174 0.342 1.00 1.00 C ATOM 68 OE1 GLN A 5 10.196 0.394 0.254 1.00 1.00 O ATOM 69 NE2 GLN A 5 9.437 2.418 -0.008 1.00 1.00 N ATOM 0 H GLN A 5 7.693 0.691 4.979 1.00 1.00 H new ATOM 0 HA GLN A 5 9.521 1.706 2.783 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.655 -0.549 2.445 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.019 0.016 2.717 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.523 -0.103 0.273 1.00 1.00 H new ATOM 0 HG3 GLN A 5 7.179 1.545 0.759 1.00 1.00 H new ATOM 0 HE21 GLN A 5 8.661 3.076 0.065 1.00 1.00 H new ATOM 0 HE22 GLN A 5 10.343 2.734 -0.355 1.00 1.00 H new ATOM 78 N ARG A 6 8.166 3.819 3.282 1.00 1.00 N ATOM 79 CA ARG A 6 7.386 5.089 3.316 1.00 1.00 C ATOM 80 C ARG A 6 6.148 5.078 2.409 1.00 1.00 C ATOM 81 O ARG A 6 6.127 4.457 1.363 1.00 1.00 O ATOM 82 CB ARG A 6 8.323 6.248 2.916 1.00 1.00 C ATOM 83 CG ARG A 6 8.883 6.032 1.490 1.00 1.00 C ATOM 84 CD ARG A 6 9.828 7.188 1.105 1.00 1.00 C ATOM 85 NE ARG A 6 10.968 7.226 2.071 1.00 1.00 N ATOM 86 CZ ARG A 6 11.223 8.318 2.741 1.00 1.00 C ATOM 87 NH1 ARG A 6 10.498 8.612 3.786 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.199 9.087 2.342 1.00 1.00 N ATOM 0 H ARG A 6 9.178 3.946 3.303 1.00 1.00 H new ATOM 0 HA ARG A 6 7.010 5.215 4.331 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.780 7.192 2.960 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.145 6.320 3.628 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.419 5.084 1.442 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.062 5.971 0.775 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.199 7.049 0.090 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.290 8.136 1.120 1.00 1.00 H new ATOM 0 HE ARG A 6 11.548 6.398 2.207 1.00 1.00 H new ATOM 0 HH11 ARG A 6 9.741 7.991 4.072 1.00 1.00 H new ATOM 0 HH12 ARG A 6 10.689 9.462 4.316 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.747 8.831 1.521 1.00 1.00 H new ATOM 0 HH22 ARG A 6 12.414 9.944 2.852 1.00 1.00 H new ATOM 102 N CYS A 7 5.158 5.790 2.871 1.00 1.00 N ATOM 103 CA CYS A 7 3.872 5.902 2.144 1.00 1.00 C ATOM 104 C CYS A 7 3.599 7.336 1.704 1.00 1.00 C ATOM 105 O CYS A 7 4.078 8.279 2.304 1.00 1.00 O ATOM 106 CB CYS A 7 2.758 5.398 3.064 1.00 1.00 C ATOM 107 SG CYS A 7 1.075 5.900 2.633 1.00 1.00 S ATOM 0 H CYS A 7 5.193 6.311 3.747 1.00 1.00 H new ATOM 0 HA CYS A 7 3.916 5.298 1.238 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.796 4.309 3.083 1.00 1.00 H new ATOM 0 HB3 CYS A 7 2.969 5.742 4.077 1.00 1.00 H new ATOM 112 N TYR A 8 2.823 7.435 0.657 1.00 1.00 N ATOM 113 CA TYR A 8 2.430 8.751 0.076 1.00 1.00 C ATOM 114 C TYR A 8 0.906 8.765 0.169 1.00 1.00 C ATOM 115 O TYR A 8 0.311 9.655 0.749 1.00 1.00 O ATOM 116 CB TYR A 8 2.898 8.790 -1.365 1.00 1.00 C ATOM 117 CG TYR A 8 3.040 10.248 -1.839 1.00 1.00 C ATOM 118 CD1 TYR A 8 4.058 11.042 -1.339 1.00 1.00 C ATOM 119 CD2 TYR A 8 2.164 10.794 -2.759 1.00 1.00 C ATOM 120 CE1 TYR A 8 4.197 12.350 -1.752 1.00 1.00 C ATOM 121 CE2 TYR A 8 2.304 12.104 -3.170 1.00 1.00 C ATOM 122 CZ TYR A 8 3.321 12.892 -2.670 1.00 1.00 C ATOM 123 OH TYR A 8 3.459 14.201 -3.085 1.00 1.00 O ATOM 0 H TYR A 8 2.433 6.631 0.166 1.00 1.00 H new ATOM 0 HA TYR A 8 2.863 9.613 0.585 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.854 8.275 -1.458 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.187 8.261 -2.000 1.00 1.00 H new ATOM 0 HD1 TYR A 8 4.750 10.633 -0.618 1.00 1.00 H new ATOM 0 HD2 TYR A 8 1.363 10.190 -3.159 1.00 1.00 H new ATOM 0 HE1 TYR A 8 4.998 12.955 -1.354 1.00 1.00 H new ATOM 0 HE2 TYR A 8 1.612 12.516 -3.889 1.00 1.00 H new ATOM 0 HH TYR A 8 2.756 14.414 -3.734 1.00 1.00 H new ATOM 133 N ARG A 9 0.338 7.744 -0.420 1.00 1.00 N ATOM 134 CA ARG A 9 -1.138 7.558 -0.444 1.00 1.00 C ATOM 135 C ARG A 9 -1.429 6.230 0.267 1.00 1.00 C ATOM 136 O ARG A 9 -0.574 5.366 0.293 1.00 1.00 O ATOM 137 CB ARG A 9 -1.674 7.453 -1.904 1.00 1.00 C ATOM 138 CG ARG A 9 -0.777 8.153 -2.958 1.00 1.00 C ATOM 139 CD ARG A 9 0.294 7.156 -3.446 1.00 1.00 C ATOM 140 NE ARG A 9 1.230 7.866 -4.363 1.00 1.00 N ATOM 141 CZ ARG A 9 1.390 7.437 -5.586 1.00 1.00 C ATOM 142 NH1 ARG A 9 2.274 6.506 -5.814 1.00 1.00 N ATOM 143 NH2 ARG A 9 0.661 7.953 -6.536 1.00 1.00 N ATOM 0 H ARG A 9 0.858 7.009 -0.900 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.621 8.409 0.037 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.774 6.400 -2.169 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.673 7.888 -1.946 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.381 8.498 -3.797 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.302 9.033 -2.524 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.839 6.742 -2.597 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.177 6.319 -3.962 1.00 1.00 H new ATOM 0 HE ARG A 9 1.744 8.684 -4.036 1.00 1.00 H new ATOM 0 HH11 ARG A 9 2.825 6.127 -5.044 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.414 6.157 -6.762 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.021 8.680 -6.318 1.00 1.00 H new ATOM 0 HH22 ARG A 9 0.773 7.630 -7.497 1.00 1.00 H new ATOM 157 N SER A 10 -2.614 6.124 0.816 1.00 1.00 N ATOM 158 CA SER A 10 -3.071 4.893 1.554 1.00 1.00 C ATOM 159 C SER A 10 -2.325 3.584 1.205 1.00 1.00 C ATOM 160 O SER A 10 -1.794 2.951 2.098 1.00 1.00 O ATOM 161 CB SER A 10 -4.585 4.698 1.306 1.00 1.00 C ATOM 162 OG SER A 10 -5.180 5.816 1.951 1.00 1.00 O ATOM 0 H SER A 10 -3.313 6.866 0.784 1.00 1.00 H new ATOM 0 HA SER A 10 -2.840 5.079 2.603 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.817 4.680 0.241 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.941 3.757 1.726 1.00 1.00 H new ATOM 0 HG SER A 10 -6.153 5.776 1.843 1.00 1.00 H new ATOM 168 N PRO A 11 -2.290 3.195 -0.047 1.00 1.00 N ATOM 169 CA PRO A 11 -1.416 2.086 -0.494 1.00 1.00 C ATOM 170 C PRO A 11 0.080 2.429 -0.451 1.00 1.00 C ATOM 171 O PRO A 11 0.697 2.282 0.577 1.00 1.00 O ATOM 172 CB PRO A 11 -1.949 1.773 -1.902 1.00 1.00 C ATOM 173 CG PRO A 11 -2.377 3.173 -2.409 1.00 1.00 C ATOM 174 CD PRO A 11 -3.088 3.751 -1.185 1.00 1.00 C ATOM 0 HA PRO A 11 -1.458 1.220 0.166 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.184 1.327 -2.537 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.787 1.076 -1.875 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.521 3.778 -2.707 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.039 3.109 -3.273 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.081 4.841 -1.190 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.131 3.439 -1.138 1.00 1.00 H new ATOM 182 N ASP A 12 0.595 2.876 -1.568 1.00 1.00 N ATOM 183 CA ASP A 12 2.035 3.260 -1.748 1.00 1.00 C ATOM 184 C ASP A 12 2.957 2.221 -1.061 1.00 1.00 C ATOM 185 O ASP A 12 4.055 2.514 -0.625 1.00 1.00 O ATOM 186 CB ASP A 12 2.203 4.660 -1.144 1.00 1.00 C ATOM 187 CG ASP A 12 3.433 5.369 -1.741 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.324 5.750 -2.896 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.412 5.498 -1.024 1.00 1.00 O ATOM 0 H ASP A 12 0.041 2.998 -2.416 1.00 1.00 H new ATOM 0 HA ASP A 12 2.315 3.275 -2.801 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.308 5.253 -1.334 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.311 4.584 -0.062 1.00 1.00 H new ATOM 194 N CYS A 13 2.421 1.033 -1.013 1.00 1.00 N ATOM 195 CA CYS A 13 3.089 -0.149 -0.405 1.00 1.00 C ATOM 196 C CYS A 13 2.424 -1.480 -0.813 1.00 1.00 C ATOM 197 O CYS A 13 3.084 -2.499 -0.822 1.00 1.00 O ATOM 198 CB CYS A 13 3.053 -0.037 1.106 1.00 1.00 C ATOM 199 SG CYS A 13 3.889 -1.380 1.990 1.00 1.00 S ATOM 0 H CYS A 13 1.497 0.826 -1.392 1.00 1.00 H new ATOM 0 HA CYS A 13 4.115 -0.156 -0.773 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.509 0.909 1.397 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.012 -0.002 1.429 1.00 1.00 H new ATOM 204 N TYR A 14 1.146 -1.439 -1.128 1.00 1.00 N ATOM 205 CA TYR A 14 0.365 -2.653 -1.543 1.00 1.00 C ATOM 206 C TYR A 14 1.167 -3.587 -2.424 1.00 1.00 C ATOM 207 O TYR A 14 1.384 -4.719 -2.060 1.00 1.00 O ATOM 208 CB TYR A 14 -0.882 -2.191 -2.298 1.00 1.00 C ATOM 209 CG TYR A 14 -1.996 -1.646 -1.376 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.755 -1.249 -0.075 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.284 -1.544 -1.867 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.775 -0.763 0.703 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.305 -1.056 -1.079 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.057 -0.663 0.213 1.00 1.00 C ATOM 215 OH TYR A 14 -5.077 -0.174 1.004 1.00 1.00 O ATOM 0 H TYR A 14 0.594 -0.581 -1.113 1.00 1.00 H new ATOM 0 HA TYR A 14 0.101 -3.208 -0.643 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.599 -1.416 -3.010 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.277 -3.026 -2.877 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.757 -1.322 0.332 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.494 -1.851 -2.881 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.568 -0.454 1.717 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.305 -0.983 -1.480 1.00 1.00 H new ATOM 0 HH TYR A 14 -4.880 -0.363 1.945 1.00 1.00 H new ATOM 225 N SER A 15 1.559 -3.067 -3.551 1.00 1.00 N ATOM 226 CA SER A 15 2.367 -3.841 -4.548 1.00 1.00 C ATOM 227 C SER A 15 3.455 -4.672 -3.851 1.00 1.00 C ATOM 228 O SER A 15 3.671 -5.826 -4.164 1.00 1.00 O ATOM 229 CB SER A 15 3.019 -2.857 -5.532 1.00 1.00 C ATOM 230 OG SER A 15 1.913 -2.205 -6.135 1.00 1.00 O ATOM 0 H SER A 15 1.350 -2.110 -3.836 1.00 1.00 H new ATOM 0 HA SER A 15 1.707 -4.526 -5.080 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.670 -2.149 -5.019 1.00 1.00 H new ATOM 0 HB3 SER A 15 3.630 -3.375 -6.271 1.00 1.00 H new ATOM 0 HG SER A 15 2.236 -1.548 -6.786 1.00 1.00 H new ATOM 236 N ALA A 16 4.101 -4.034 -2.906 1.00 1.00 N ATOM 237 CA ALA A 16 5.188 -4.717 -2.139 1.00 1.00 C ATOM 238 C ALA A 16 4.569 -5.794 -1.243 1.00 1.00 C ATOM 239 O ALA A 16 5.018 -6.920 -1.237 1.00 1.00 O ATOM 240 CB ALA A 16 5.942 -3.689 -1.279 1.00 1.00 C ATOM 0 H ALA A 16 3.922 -3.068 -2.633 1.00 1.00 H new ATOM 0 HA ALA A 16 5.891 -5.180 -2.832 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.733 -4.191 -0.722 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.380 -2.927 -1.923 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.248 -3.220 -0.581 1.00 1.00 H new ATOM 246 N CYS A 17 3.548 -5.408 -0.520 1.00 1.00 N ATOM 247 CA CYS A 17 2.847 -6.365 0.393 1.00 1.00 C ATOM 248 C CYS A 17 2.361 -7.563 -0.422 1.00 1.00 C ATOM 249 O CYS A 17 2.251 -8.659 0.075 1.00 1.00 O ATOM 250 CB CYS A 17 1.637 -5.701 1.059 1.00 1.00 C ATOM 251 SG CYS A 17 0.976 -6.604 2.487 1.00 1.00 S ATOM 0 H CYS A 17 3.166 -4.462 -0.523 1.00 1.00 H new ATOM 0 HA CYS A 17 3.546 -6.681 1.168 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.919 -4.698 1.378 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.846 -5.589 0.318 1.00 1.00 H new ATOM 256 N LYS A 18 2.065 -7.312 -1.669 1.00 1.00 N ATOM 257 CA LYS A 18 1.596 -8.377 -2.579 1.00 1.00 C ATOM 258 C LYS A 18 2.816 -9.273 -2.843 1.00 1.00 C ATOM 259 O LYS A 18 2.771 -10.478 -2.700 1.00 1.00 O ATOM 260 CB LYS A 18 1.104 -7.768 -3.901 1.00 1.00 C ATOM 261 CG LYS A 18 0.462 -8.871 -4.776 1.00 1.00 C ATOM 262 CD LYS A 18 0.070 -8.332 -6.177 1.00 1.00 C ATOM 263 CE LYS A 18 1.304 -7.824 -6.961 1.00 1.00 C ATOM 264 NZ LYS A 18 2.322 -8.904 -7.097 1.00 1.00 N ATOM 0 H LYS A 18 2.133 -6.389 -2.098 1.00 1.00 H new ATOM 0 HA LYS A 18 0.768 -8.936 -2.143 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.378 -6.980 -3.702 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.937 -7.307 -4.433 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.160 -9.701 -4.887 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.423 -9.264 -4.276 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.423 -9.121 -6.745 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.650 -7.521 -6.067 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.997 -7.480 -7.949 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.741 -6.968 -6.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.052 -8.610 -7.777 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.763 -9.084 -6.172 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.863 -9.773 -7.437 1.00 1.00 H new ATOM 278 N LYS A 19 3.878 -8.616 -3.231 1.00 1.00 N ATOM 279 CA LYS A 19 5.166 -9.320 -3.537 1.00 1.00 C ATOM 280 C LYS A 19 5.881 -9.884 -2.291 1.00 1.00 C ATOM 281 O LYS A 19 6.826 -10.639 -2.425 1.00 1.00 O ATOM 282 CB LYS A 19 6.095 -8.328 -4.269 1.00 1.00 C ATOM 283 CG LYS A 19 5.501 -8.004 -5.666 1.00 1.00 C ATOM 284 CD LYS A 19 6.416 -7.035 -6.455 1.00 1.00 C ATOM 285 CE LYS A 19 6.478 -5.649 -5.781 1.00 1.00 C ATOM 286 NZ LYS A 19 7.346 -4.743 -6.574 1.00 1.00 N ATOM 0 H LYS A 19 3.911 -7.604 -3.352 1.00 1.00 H new ATOM 0 HA LYS A 19 4.928 -10.183 -4.158 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.202 -7.414 -3.685 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.092 -8.756 -4.375 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.371 -8.927 -6.231 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.512 -7.560 -5.549 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.420 -7.454 -6.523 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.045 -6.930 -7.474 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.476 -5.229 -5.700 1.00 1.00 H new ATOM 0 HE3 LYS A 19 6.866 -5.745 -4.767 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.385 -3.810 -6.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.305 -5.142 -6.629 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 6.957 -4.642 -7.533 1.00 1.00 H new ATOM 300 N LEU A 20 5.418 -9.506 -1.124 1.00 1.00 N ATOM 301 CA LEU A 20 6.030 -9.984 0.156 1.00 1.00 C ATOM 302 C LEU A 20 5.137 -10.980 0.910 1.00 1.00 C ATOM 303 O LEU A 20 5.605 -11.985 1.411 1.00 1.00 O ATOM 304 CB LEU A 20 6.291 -8.761 1.052 1.00 1.00 C ATOM 305 CG LEU A 20 7.404 -7.847 0.456 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.431 -6.523 1.247 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.783 -8.526 0.584 1.00 1.00 C ATOM 0 H LEU A 20 4.626 -8.874 -1.003 1.00 1.00 H new ATOM 0 HA LEU A 20 6.954 -10.508 -0.090 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.370 -8.189 1.166 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.585 -9.093 2.047 1.00 1.00 H new ATOM 0 HG LEU A 20 7.191 -7.666 -0.598 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.206 -5.872 0.841 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.463 -6.030 1.164 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.644 -6.730 2.296 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.549 -7.875 0.163 1.00 1.00 H new ATOM 0 HD22 LEU A 20 9.001 -8.711 1.636 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.774 -9.472 0.043 1.00 1.00 H new ATOM 319 N VAL A 21 3.875 -10.654 0.958 1.00 1.00 N ATOM 320 CA VAL A 21 2.846 -11.494 1.654 1.00 1.00 C ATOM 321 C VAL A 21 1.984 -12.246 0.629 1.00 1.00 C ATOM 322 O VAL A 21 1.634 -13.387 0.866 1.00 1.00 O ATOM 323 CB VAL A 21 1.946 -10.577 2.534 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.958 -11.430 3.363 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.816 -9.736 3.493 1.00 1.00 C ATOM 0 H VAL A 21 3.497 -9.809 0.529 1.00 1.00 H new ATOM 0 HA VAL A 21 3.350 -12.227 2.284 1.00 1.00 H new ATOM 0 HB VAL A 21 1.386 -9.914 1.875 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.336 -10.776 3.973 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.325 -12.010 2.691 1.00 1.00 H new ATOM 0 HG13 VAL A 21 1.516 -12.107 4.010 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.175 -9.099 4.102 1.00 1.00 H new ATOM 0 HG22 VAL A 21 3.389 -10.399 4.140 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.499 -9.115 2.914 1.00 1.00 H new ATOM 335 N GLY A 22 1.669 -11.602 -0.462 1.00 1.00 N ATOM 336 CA GLY A 22 0.835 -12.248 -1.512 1.00 1.00 C ATOM 337 C GLY A 22 -0.281 -11.362 -2.065 1.00 1.00 C ATOM 338 O GLY A 22 -0.641 -11.521 -3.217 1.00 1.00 O ATOM 0 H GLY A 22 1.958 -10.646 -0.671 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.481 -12.554 -2.335 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.392 -13.155 -1.100 1.00 1.00 H new ATOM 342 N LYS A 23 -0.802 -10.468 -1.260 1.00 1.00 N ATOM 343 CA LYS A 23 -1.914 -9.570 -1.736 1.00 1.00 C ATOM 344 C LYS A 23 -1.609 -8.067 -1.624 1.00 1.00 C ATOM 345 O LYS A 23 -1.029 -7.617 -0.654 1.00 1.00 O ATOM 346 CB LYS A 23 -3.186 -9.880 -0.918 1.00 1.00 C ATOM 347 CG LYS A 23 -3.637 -11.359 -1.091 1.00 1.00 C ATOM 348 CD LYS A 23 -4.038 -11.694 -2.558 1.00 1.00 C ATOM 349 CE LYS A 23 -5.224 -10.826 -3.038 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.414 -11.036 -2.164 1.00 1.00 N ATOM 0 H LYS A 23 -0.509 -10.317 -0.295 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.044 -9.779 -2.798 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.998 -9.678 0.137 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.991 -9.215 -1.232 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.829 -12.020 -0.779 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.483 -11.557 -0.433 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.182 -11.536 -3.214 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.305 -12.748 -2.631 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.939 -9.774 -3.028 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.473 -11.079 -4.069 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.248 -10.596 -2.602 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.582 -12.055 -2.045 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.243 -10.603 -1.234 1.00 1.00 H new ATOM 364 N ALA A 24 -2.020 -7.362 -2.654 1.00 1.00 N ATOM 365 CA ALA A 24 -1.842 -5.876 -2.762 1.00 1.00 C ATOM 366 C ALA A 24 -2.786 -5.133 -1.797 1.00 1.00 C ATOM 367 O ALA A 24 -3.717 -4.472 -2.214 1.00 1.00 O ATOM 368 CB ALA A 24 -2.118 -5.474 -4.227 1.00 1.00 C ATOM 0 H ALA A 24 -2.492 -7.776 -3.458 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.826 -5.599 -2.482 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -1.996 -4.396 -4.338 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.416 -5.988 -4.884 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.137 -5.753 -4.495 1.00 1.00 H new ATOM 374 N THR A 25 -2.509 -5.271 -0.529 1.00 1.00 N ATOM 375 CA THR A 25 -3.336 -4.614 0.527 1.00 1.00 C ATOM 376 C THR A 25 -2.411 -3.923 1.526 1.00 1.00 C ATOM 377 O THR A 25 -1.228 -3.780 1.294 1.00 1.00 O ATOM 378 CB THR A 25 -4.204 -5.725 1.198 1.00 1.00 C ATOM 379 OG1 THR A 25 -5.043 -5.125 2.176 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.359 -6.781 1.948 1.00 1.00 C ATOM 0 H THR A 25 -1.729 -5.822 -0.172 1.00 1.00 H new ATOM 0 HA THR A 25 -3.996 -3.850 0.115 1.00 1.00 H new ATOM 0 HB THR A 25 -4.757 -6.212 0.395 1.00 1.00 H new ATOM 0 HG1 THR A 25 -5.594 -5.815 2.602 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.019 -7.526 2.393 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.681 -7.269 1.248 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.781 -6.294 2.733 1.00 1.00 H new ATOM 388 N GLY A 26 -3.017 -3.511 2.605 1.00 1.00 N ATOM 389 CA GLY A 26 -2.286 -2.814 3.704 1.00 1.00 C ATOM 390 C GLY A 26 -2.851 -1.438 4.040 1.00 1.00 C ATOM 391 O GLY A 26 -3.886 -1.039 3.545 1.00 1.00 O ATOM 0 H GLY A 26 -4.015 -3.631 2.776 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.313 -3.436 4.598 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.239 -2.708 3.421 1.00 1.00 H new ATOM 395 N LYS A 27 -2.127 -0.769 4.901 1.00 1.00 N ATOM 396 CA LYS A 27 -2.510 0.586 5.355 1.00 1.00 C ATOM 397 C LYS A 27 -1.263 1.491 5.388 1.00 1.00 C ATOM 398 O LYS A 27 -0.142 1.033 5.297 1.00 1.00 O ATOM 399 CB LYS A 27 -3.158 0.438 6.760 1.00 1.00 C ATOM 400 CG LYS A 27 -3.694 1.786 7.329 1.00 1.00 C ATOM 401 CD LYS A 27 -4.740 2.456 6.390 1.00 1.00 C ATOM 402 CE LYS A 27 -5.968 1.544 6.191 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.963 2.228 5.316 1.00 1.00 N ATOM 0 H LYS A 27 -1.264 -1.123 5.315 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.225 1.051 4.676 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.978 -0.277 6.702 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.423 0.025 7.451 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.147 1.610 8.305 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.859 2.469 7.483 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.056 3.410 6.813 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.282 2.671 5.425 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.663 0.599 5.742 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.418 1.308 7.155 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.790 1.612 5.183 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -7.263 3.119 5.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.531 2.432 4.392 1.00 1.00 H new ATOM 417 N CYS A 28 -1.532 2.762 5.528 1.00 1.00 N ATOM 418 CA CYS A 28 -0.477 3.819 5.589 1.00 1.00 C ATOM 419 C CYS A 28 -0.522 4.281 7.034 1.00 1.00 C ATOM 420 O CYS A 28 -1.482 4.876 7.487 1.00 1.00 O ATOM 421 CB CYS A 28 -0.856 4.928 4.653 1.00 1.00 C ATOM 422 SG CYS A 28 0.220 6.354 4.399 1.00 1.00 S ATOM 0 H CYS A 28 -2.482 3.126 5.606 1.00 1.00 H new ATOM 0 HA CYS A 28 0.518 3.480 5.300 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.019 4.476 3.675 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.818 5.313 4.991 1.00 1.00 H new ATOM 427 N THR A 29 0.540 3.968 7.692 1.00 1.00 N ATOM 428 CA THR A 29 0.678 4.329 9.143 1.00 1.00 C ATOM 429 C THR A 29 1.965 5.079 9.438 1.00 1.00 C ATOM 430 O THR A 29 3.051 4.598 9.182 1.00 1.00 O ATOM 431 CB THR A 29 0.643 3.061 9.958 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.585 2.450 9.604 1.00 1.00 O ATOM 433 CG2 THR A 29 0.534 3.311 11.455 1.00 1.00 C ATOM 0 H THR A 29 1.338 3.471 7.296 1.00 1.00 H new ATOM 0 HA THR A 29 -0.148 4.991 9.404 1.00 1.00 H new ATOM 0 HB THR A 29 1.552 2.491 9.766 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.921 1.928 10.362 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.514 2.357 11.983 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.393 3.893 11.790 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.382 3.862 11.666 1.00 1.00 H new ATOM 441 N ASN A 30 1.765 6.238 10.001 1.00 1.00 N ATOM 442 CA ASN A 30 2.871 7.169 10.387 1.00 1.00 C ATOM 443 C ASN A 30 3.815 7.340 9.178 1.00 1.00 C ATOM 444 O ASN A 30 5.025 7.382 9.291 1.00 1.00 O ATOM 445 CB ASN A 30 3.592 6.549 11.612 1.00 1.00 C ATOM 446 CG ASN A 30 4.441 7.598 12.342 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.388 8.149 11.817 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.121 7.897 13.573 1.00 1.00 N ATOM 0 H ASN A 30 0.836 6.596 10.220 1.00 1.00 H new ATOM 0 HA ASN A 30 2.505 8.159 10.660 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.856 6.131 12.298 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.227 5.725 11.286 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.665 8.589 14.088 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.327 7.438 14.019 1.00 1.00 H new ATOM 455 N GLY A 31 3.180 7.441 8.037 1.00 1.00 N ATOM 456 CA GLY A 31 3.881 7.608 6.740 1.00 1.00 C ATOM 457 C GLY A 31 4.803 6.433 6.396 1.00 1.00 C ATOM 458 O GLY A 31 5.722 6.598 5.621 1.00 1.00 O ATOM 0 H GLY A 31 2.164 7.413 7.956 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.142 7.726 5.947 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.468 8.526 6.767 1.00 1.00 H new ATOM 462 N ARG A 32 4.517 5.302 6.982 1.00 1.00 N ATOM 463 CA ARG A 32 5.295 4.033 6.778 1.00 1.00 C ATOM 464 C ARG A 32 4.264 2.949 6.486 1.00 1.00 C ATOM 465 O ARG A 32 3.099 3.126 6.767 1.00 1.00 O ATOM 466 CB ARG A 32 6.057 3.600 8.041 1.00 1.00 C ATOM 467 CG ARG A 32 7.033 4.683 8.568 1.00 1.00 C ATOM 468 CD ARG A 32 7.987 5.208 7.480 1.00 1.00 C ATOM 469 NE ARG A 32 8.725 4.071 6.859 1.00 1.00 N ATOM 470 CZ ARG A 32 10.028 4.100 6.809 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.710 3.609 7.806 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.602 4.620 5.759 1.00 1.00 N ATOM 0 H ARG A 32 3.735 5.197 7.629 1.00 1.00 H new ATOM 0 HA ARG A 32 6.022 4.187 5.981 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.339 3.355 8.824 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.617 2.690 7.825 1.00 1.00 H new ATOM 0 HG2 ARG A 32 6.459 5.516 8.974 1.00 1.00 H new ATOM 0 HG3 ARG A 32 7.618 4.269 9.389 1.00 1.00 H new ATOM 0 HD2 ARG A 32 7.423 5.746 6.718 1.00 1.00 H new ATOM 0 HD3 ARG A 32 8.692 5.917 7.914 1.00 1.00 H new ATOM 0 HE ARG A 32 8.214 3.276 6.476 1.00 1.00 H new ATOM 0 HH11 ARG A 32 10.224 3.210 8.609 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.730 3.624 7.783 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.033 4.993 4.999 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.620 4.653 5.698 1.00 1.00 H new ATOM 486 N CYS A 33 4.695 1.846 5.931 1.00 1.00 N ATOM 487 CA CYS A 33 3.704 0.771 5.628 1.00 1.00 C ATOM 488 C CYS A 33 3.190 0.012 6.837 1.00 1.00 C ATOM 489 O CYS A 33 3.929 -0.260 7.762 1.00 1.00 O ATOM 490 CB CYS A 33 4.289 -0.263 4.718 1.00 1.00 C ATOM 491 SG CYS A 33 3.154 -1.381 3.870 1.00 1.00 S ATOM 0 H CYS A 33 5.663 1.645 5.680 1.00 1.00 H new ATOM 0 HA CYS A 33 2.876 1.316 5.175 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.878 0.253 3.960 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.982 -0.869 5.302 1.00 1.00 H new ATOM 496 N ASP A 34 1.928 -0.280 6.762 1.00 1.00 N ATOM 497 CA ASP A 34 1.233 -1.042 7.833 1.00 1.00 C ATOM 498 C ASP A 34 0.334 -2.083 7.156 1.00 1.00 C ATOM 499 O ASP A 34 -0.856 -1.892 7.072 1.00 1.00 O ATOM 500 CB ASP A 34 0.439 -0.053 8.659 1.00 1.00 C ATOM 501 CG ASP A 34 -0.089 -0.691 9.953 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.926 -1.574 9.841 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.372 -0.257 10.993 1.00 1.00 O ATOM 0 H ASP A 34 1.329 -0.015 5.980 1.00 1.00 H new ATOM 0 HA ASP A 34 1.924 -1.565 8.494 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.067 0.803 8.905 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.398 0.324 8.071 1.00 1.00 H new ATOM 508 N CYS A 35 0.919 -3.161 6.683 1.00 1.00 N ATOM 509 CA CYS A 35 0.095 -4.213 6.002 1.00 1.00 C ATOM 510 C CYS A 35 0.141 -5.549 6.772 1.00 1.00 C ATOM 511 O CYS A 35 0.125 -6.590 6.135 1.00 1.00 O ATOM 512 CB CYS A 35 0.647 -4.343 4.553 1.00 1.00 C ATOM 513 SG CYS A 35 -0.306 -5.333 3.384 1.00 1.00 S ATOM 514 OXT CYS A 35 0.176 -5.446 7.988 1.00 1.00 O ATOM 0 H CYS A 35 1.919 -3.356 6.738 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.958 -3.933 5.977 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.747 -3.339 4.140 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.650 -4.765 4.612 1.00 1.00 H new