USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 148:sc= 0.54 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= -0.376 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.37 K(o=-2.2,f=-4.4) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000385) USER MOD Single : A 13 TYR OH : rot 15:sc= -0.216 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.21 F(o=-2.1!,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.528 13.231 1.768 1.00 0.00 N ATOM 107 CA LYS A 11 -2.011 11.972 2.291 1.00 0.00 C ATOM 108 C LYS A 11 -1.144 11.267 1.253 1.00 0.00 C ATOM 109 O LYS A 11 -1.412 11.309 0.053 1.00 0.00 O ATOM 110 CB LYS A 11 -3.165 11.059 2.712 1.00 0.00 C ATOM 111 CG LYS A 11 -4.077 11.674 3.759 1.00 0.00 C ATOM 112 CD LYS A 11 -5.380 10.903 3.886 1.00 0.00 C ATOM 113 CE LYS A 11 -6.241 11.445 5.017 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.804 12.785 4.693 1.00 0.00 N ATOM 0 HA LYS A 11 -1.395 12.195 3.162 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.756 10.805 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.756 10.127 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.567 11.690 4.722 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.290 12.710 3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.931 10.961 2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.165 9.849 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.055 10.749 5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.645 11.512 5.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.398 13.112 5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.028 13.460 4.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.380 12.720 3.830 1.00 0.00 H new ATOM 128 N PRO A 12 -0.079 10.601 1.725 1.00 0.00 N ATOM 129 CA PRO A 12 0.848 9.872 0.854 1.00 0.00 C ATOM 130 C PRO A 12 0.214 8.625 0.247 1.00 0.00 C ATOM 131 O PRO A 12 -0.391 8.683 -0.824 1.00 0.00 O ATOM 132 CB PRO A 12 1.991 9.486 1.796 1.00 0.00 C ATOM 133 CG PRO A 12 1.369 9.449 3.150 1.00 0.00 C ATOM 134 CD PRO A 12 0.301 10.508 3.144 1.00 0.00 C ATOM 0 HA PRO A 12 1.164 10.473 0.002 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.415 8.518 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.802 10.212 1.753 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.944 8.467 3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.110 9.646 3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.547 10.228 3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.676 11.459 3.523 1.00 0.00 H new ATOM 142 N TYR A 13 0.356 7.499 0.937 1.00 0.00 N ATOM 143 CA TYR A 13 -0.201 6.237 0.464 1.00 0.00 C ATOM 144 C TYR A 13 -1.427 5.843 1.282 1.00 0.00 C ATOM 145 O TYR A 13 -1.880 6.596 2.143 1.00 0.00 O ATOM 146 CB TYR A 13 0.853 5.131 0.539 1.00 0.00 C ATOM 147 CG TYR A 13 1.898 5.216 -0.551 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.867 6.211 -0.535 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.917 4.300 -1.595 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.823 6.293 -1.528 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.870 4.373 -2.593 1.00 0.00 C ATOM 152 CZ TYR A 13 3.821 5.372 -2.555 1.00 0.00 C ATOM 153 OH TYR A 13 4.772 5.449 -3.546 1.00 0.00 O ATOM 0 H TYR A 13 0.852 7.434 1.826 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.506 6.369 -0.574 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.347 5.177 1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.356 4.163 0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.873 6.933 0.268 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.174 3.517 -1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.568 7.074 -1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.870 3.653 -3.398 1.00 0.00 H new ATOM 0 HH TYR A 13 5.497 6.042 -3.258 1.00 0.00 H new ATOM 163 N GLU A 14 -1.958 4.656 1.005 1.00 0.00 N ATOM 164 CA GLU A 14 -3.132 4.162 1.714 1.00 0.00 C ATOM 165 C GLU A 14 -3.212 2.640 1.639 1.00 0.00 C ATOM 166 O GLU A 14 -3.306 2.064 0.554 1.00 0.00 O ATOM 167 CB GLU A 14 -4.406 4.779 1.132 1.00 0.00 C ATOM 168 CG GLU A 14 -4.414 4.840 -0.386 1.00 0.00 C ATOM 169 CD GLU A 14 -5.813 4.762 -0.965 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.686 5.530 -0.511 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.034 3.932 -1.872 1.00 0.00 O ATOM 0 H GLU A 14 -1.594 4.020 0.296 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.041 4.454 2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.266 4.200 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.525 5.787 1.528 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.941 5.767 -0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.815 4.020 -0.782 1.00 0.00 H new ATOM 178 N CYS A 15 -3.174 1.993 2.799 1.00 0.00 N ATOM 179 CA CYS A 15 -3.240 0.538 2.867 1.00 0.00 C ATOM 180 C CYS A 15 -4.616 0.036 2.439 1.00 0.00 C ATOM 181 O CYS A 15 -5.548 0.821 2.261 1.00 0.00 O ATOM 182 CB CYS A 15 -2.928 0.058 4.285 1.00 0.00 C ATOM 183 SG CYS A 15 -2.348 -1.667 4.376 1.00 0.00 S ATOM 0 H CYS A 15 -3.098 2.454 3.706 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.495 0.133 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.168 0.709 4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.824 0.162 4.897 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.512 -1.792 5.364 1.00 0.00 H new ATOM 188 N LYS A 16 -4.736 -1.277 2.275 1.00 0.00 N ATOM 189 CA LYS A 16 -5.998 -1.886 1.870 1.00 0.00 C ATOM 190 C LYS A 16 -6.621 -2.665 3.024 1.00 0.00 C ATOM 191 O LYS A 16 -7.834 -2.872 3.061 1.00 0.00 O ATOM 192 CB LYS A 16 -5.778 -2.815 0.674 1.00 0.00 C ATOM 193 CG LYS A 16 -4.722 -3.879 0.915 1.00 0.00 C ATOM 194 CD LYS A 16 -4.663 -4.876 -0.230 1.00 0.00 C ATOM 195 CE LYS A 16 -3.911 -6.137 0.168 1.00 0.00 C ATOM 196 NZ LYS A 16 -3.925 -7.156 -0.918 1.00 0.00 N ATOM 0 H LYS A 16 -3.974 -1.940 2.416 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.682 -1.088 1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.721 -3.301 0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.489 -2.218 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.748 -3.405 1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.939 -4.404 1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.675 -5.137 -0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.175 -4.416 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.880 -5.883 0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.359 -6.559 1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.403 -8.000 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.908 -7.418 -1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.475 -6.763 -1.769 1.00 0.00 H new ATOM 210 N GLU A 17 -5.784 -3.092 3.964 1.00 0.00 N ATOM 211 CA GLU A 17 -6.256 -3.848 5.119 1.00 0.00 C ATOM 212 C GLU A 17 -6.602 -2.914 6.275 1.00 0.00 C ATOM 213 O GLU A 17 -7.732 -2.906 6.765 1.00 0.00 O ATOM 214 CB GLU A 17 -5.195 -4.856 5.564 1.00 0.00 C ATOM 215 CG GLU A 17 -4.462 -5.518 4.409 1.00 0.00 C ATOM 216 CD GLU A 17 -3.579 -6.666 4.860 1.00 0.00 C ATOM 217 OE1 GLU A 17 -3.935 -7.332 5.854 1.00 0.00 O ATOM 218 OE2 GLU A 17 -2.533 -6.897 4.218 1.00 0.00 O ATOM 0 H GLU A 17 -4.777 -2.928 3.949 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.158 -4.386 4.826 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.470 -4.350 6.201 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.670 -5.627 6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.189 -5.886 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.851 -4.774 3.897 1.00 0.00 H new ATOM 225 N CYS A 18 -5.621 -2.128 6.707 1.00 0.00 N ATOM 226 CA CYS A 18 -5.820 -1.191 7.806 1.00 0.00 C ATOM 227 C CYS A 18 -6.074 0.219 7.280 1.00 0.00 C ATOM 228 O CYS A 18 -6.444 1.118 8.035 1.00 0.00 O ATOM 229 CB CYS A 18 -4.601 -1.190 8.730 1.00 0.00 C ATOM 230 SG CYS A 18 -3.047 -0.706 7.911 1.00 0.00 S ATOM 0 H CYS A 18 -4.680 -2.122 6.313 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.695 -1.513 8.370 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.789 -0.510 9.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.480 -2.186 9.155 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.040 -1.158 6.692 1.00 0.00 H new ATOM 235 N ARG A 19 -5.873 0.404 5.979 1.00 0.00 N ATOM 236 CA ARG A 19 -6.079 1.704 5.351 1.00 0.00 C ATOM 237 C ARG A 19 -5.160 2.756 5.965 1.00 0.00 C ATOM 238 O ARG A 19 -5.499 3.938 6.017 1.00 0.00 O ATOM 239 CB ARG A 19 -7.538 2.139 5.497 1.00 0.00 C ATOM 240 CG ARG A 19 -8.536 1.071 5.080 1.00 0.00 C ATOM 241 CD ARG A 19 -8.881 1.177 3.603 1.00 0.00 C ATOM 242 NE ARG A 19 -9.767 2.304 3.327 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.076 2.283 3.554 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.647 1.199 4.058 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.815 3.350 3.276 1.00 0.00 N ATOM 0 H ARG A 19 -5.568 -0.330 5.340 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.839 1.610 4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.725 2.413 6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.704 3.033 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.123 0.084 5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.444 1.168 5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.964 1.286 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.357 0.253 3.275 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.359 3.154 2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.082 0.378 4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.652 1.186 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.378 4.186 2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.820 3.334 3.450 1.00 0.00 H new ATOM 259 N LYS A 20 -3.994 2.317 6.429 1.00 0.00 N ATOM 260 CA LYS A 20 -3.025 3.219 7.038 1.00 0.00 C ATOM 261 C LYS A 20 -2.145 3.872 5.976 1.00 0.00 C ATOM 262 O LYS A 20 -1.776 3.239 4.987 1.00 0.00 O ATOM 263 CB LYS A 20 -2.153 2.462 8.042 1.00 0.00 C ATOM 264 CG LYS A 20 -1.155 3.346 8.771 1.00 0.00 C ATOM 265 CD LYS A 20 -0.243 2.531 9.673 1.00 0.00 C ATOM 266 CE LYS A 20 -0.915 2.208 10.998 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.258 1.062 11.688 1.00 0.00 N ATOM 0 H LYS A 20 -3.698 1.341 6.394 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.575 4.002 7.561 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.797 1.975 8.774 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.612 1.673 7.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.555 3.894 8.045 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.690 4.086 9.366 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.036 1.605 9.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.678 3.084 9.856 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.886 3.086 11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.965 1.974 10.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.745 0.873 12.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.308 0.218 11.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.738 1.295 11.876 1.00 0.00 H new ATOM 281 N THR A 21 -1.812 5.141 6.188 1.00 0.00 N ATOM 282 CA THR A 21 -0.976 5.879 5.249 1.00 0.00 C ATOM 283 C THR A 21 0.503 5.695 5.569 1.00 0.00 C ATOM 284 O THR A 21 0.865 5.297 6.676 1.00 0.00 O ATOM 285 CB THR A 21 -1.310 7.382 5.261 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.033 7.935 6.553 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.770 7.615 4.906 1.00 0.00 C ATOM 0 H THR A 21 -2.108 5.680 7.002 1.00 0.00 H new ATOM 0 HA THR A 21 -1.183 5.477 4.257 1.00 0.00 H new ATOM 0 HB THR A 21 -0.688 7.876 4.514 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.246 8.891 6.552 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.982 8.684 4.921 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.970 7.219 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.406 7.109 5.632 1.00 0.00 H new ATOM 295 N PHE A 22 1.355 5.989 4.593 1.00 0.00 N ATOM 296 CA PHE A 22 2.797 5.856 4.770 1.00 0.00 C ATOM 297 C PHE A 22 3.545 6.896 3.941 1.00 0.00 C ATOM 298 O PHE A 22 3.476 6.892 2.711 1.00 0.00 O ATOM 299 CB PHE A 22 3.253 4.450 4.378 1.00 0.00 C ATOM 300 CG PHE A 22 2.663 3.367 5.236 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.315 3.057 5.155 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.457 2.659 6.124 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.770 2.061 5.943 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.918 1.662 6.914 1.00 0.00 C ATOM 305 CZ PHE A 22 1.572 1.364 6.824 1.00 0.00 C ATOM 0 H PHE A 22 1.072 6.321 3.671 1.00 0.00 H new ATOM 0 HA PHE A 22 3.026 6.024 5.822 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.983 4.266 3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.340 4.399 4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.683 3.600 4.468 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.509 2.889 6.199 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.282 1.828 5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.548 1.116 7.601 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.148 0.587 7.442 1.00 0.00 H new ATOM 315 N ILE A 23 4.259 7.785 4.623 1.00 0.00 N ATOM 316 CA ILE A 23 5.021 8.830 3.950 1.00 0.00 C ATOM 317 C ILE A 23 5.986 8.236 2.929 1.00 0.00 C ATOM 318 O ILE A 23 6.158 8.777 1.837 1.00 0.00 O ATOM 319 CB ILE A 23 5.816 9.683 4.955 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.876 10.291 5.998 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.587 10.776 4.229 1.00 0.00 C ATOM 322 CD1 ILE A 23 3.906 11.299 5.423 1.00 0.00 C ATOM 0 H ILE A 23 4.326 7.803 5.641 1.00 0.00 H new ATOM 0 HA ILE A 23 4.299 9.466 3.437 1.00 0.00 H new ATOM 0 HB ILE A 23 6.531 9.040 5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.313 9.491 6.478 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.471 10.773 6.774 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.144 11.371 4.953 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.281 10.323 3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.889 11.418 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.271 11.688 6.219 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.461 12.119 4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.286 10.817 4.667 1.00 0.00 H new ATOM 334 N GLN A 24 6.610 7.121 3.292 1.00 0.00 N ATOM 335 CA GLN A 24 7.556 6.453 2.406 1.00 0.00 C ATOM 336 C GLN A 24 6.983 5.138 1.889 1.00 0.00 C ATOM 337 O GLN A 24 6.297 4.419 2.616 1.00 0.00 O ATOM 338 CB GLN A 24 8.876 6.195 3.137 1.00 0.00 C ATOM 339 CG GLN A 24 9.708 7.449 3.350 1.00 0.00 C ATOM 340 CD GLN A 24 10.860 7.229 4.311 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.718 6.375 4.084 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.885 8.000 5.392 1.00 0.00 N ATOM 0 H GLN A 24 6.478 6.661 4.193 1.00 0.00 H new ATOM 0 HA GLN A 24 7.741 7.107 1.554 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.663 5.741 4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.462 5.473 2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.100 7.788 2.391 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.068 8.244 3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.153 8.695 5.540 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.636 7.897 6.074 1.00 0.00 H new ATOM 351 N ILE A 25 7.268 4.830 0.628 1.00 0.00 N ATOM 352 CA ILE A 25 6.781 3.601 0.014 1.00 0.00 C ATOM 353 C ILE A 25 7.419 2.374 0.656 1.00 0.00 C ATOM 354 O ILE A 25 6.778 1.336 0.810 1.00 0.00 O ATOM 355 CB ILE A 25 7.062 3.578 -1.500 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.572 2.265 -2.113 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.548 3.770 -1.766 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.109 2.287 -2.498 1.00 0.00 C ATOM 0 H ILE A 25 7.833 5.414 0.012 1.00 0.00 H new ATOM 0 HA ILE A 25 5.703 3.574 0.176 1.00 0.00 H new ATOM 0 HB ILE A 25 6.519 4.400 -1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.169 2.041 -2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.740 1.456 -1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.731 3.751 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.869 4.729 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.110 2.967 -1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.831 1.324 -2.926 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.503 2.480 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.938 3.073 -3.233 1.00 0.00 H new ATOM 370 N GLY A 26 8.688 2.503 1.033 1.00 0.00 N ATOM 371 CA GLY A 26 9.392 1.398 1.657 1.00 0.00 C ATOM 372 C GLY A 26 8.698 0.901 2.909 1.00 0.00 C ATOM 373 O GLY A 26 8.399 -0.287 3.032 1.00 0.00 O ATOM 0 H GLY A 26 9.240 3.353 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.479 0.578 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.405 1.712 1.907 1.00 0.00 H new ATOM 377 N HIS A 27 8.441 1.812 3.843 1.00 0.00 N ATOM 378 CA HIS A 27 7.778 1.459 5.093 1.00 0.00 C ATOM 379 C HIS A 27 6.490 0.686 4.826 1.00 0.00 C ATOM 380 O HIS A 27 6.158 -0.256 5.547 1.00 0.00 O ATOM 381 CB HIS A 27 7.472 2.718 5.906 1.00 0.00 C ATOM 382 CG HIS A 27 8.636 3.210 6.709 1.00 0.00 C ATOM 383 ND1 HIS A 27 9.640 3.993 6.179 1.00 0.00 N ATOM 384 CD2 HIS A 27 8.953 3.027 8.013 1.00 0.00 C ATOM 385 CE1 HIS A 27 10.524 4.269 7.121 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.130 3.695 8.243 1.00 0.00 N ATOM 0 H HIS A 27 8.682 2.799 3.757 1.00 0.00 H new ATOM 0 HA HIS A 27 8.452 0.821 5.665 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.149 3.508 5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.638 2.513 6.578 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.386 2.461 8.737 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.417 4.863 6.995 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.621 3.741 9.136 1.00 0.00 H new ATOM 394 N LEU A 28 5.769 1.090 3.787 1.00 0.00 N ATOM 395 CA LEU A 28 4.516 0.436 3.425 1.00 0.00 C ATOM 396 C LEU A 28 4.777 -0.920 2.777 1.00 0.00 C ATOM 397 O LEU A 28 4.095 -1.901 3.071 1.00 0.00 O ATOM 398 CB LEU A 28 3.712 1.322 2.472 1.00 0.00 C ATOM 399 CG LEU A 28 2.449 0.697 1.878 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.445 0.379 2.975 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.833 1.622 0.839 1.00 0.00 C ATOM 0 H LEU A 28 6.030 1.867 3.180 1.00 0.00 H new ATOM 0 HA LEU A 28 3.941 0.278 4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.428 2.230 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.364 1.624 1.652 1.00 0.00 H new ATOM 0 HG LEU A 28 2.725 -0.235 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.553 -0.065 2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.888 -0.323 3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.174 1.297 3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.935 1.160 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.571 2.571 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.551 1.798 0.038 1.00 0.00 H new ATOM 413 N ASN A 29 5.771 -0.968 1.896 1.00 0.00 N ATOM 414 CA ASN A 29 6.124 -2.205 1.209 1.00 0.00 C ATOM 415 C ASN A 29 6.279 -3.354 2.201 1.00 0.00 C ATOM 416 O ASN A 29 5.724 -4.434 2.005 1.00 0.00 O ATOM 417 CB ASN A 29 7.421 -2.021 0.418 1.00 0.00 C ATOM 418 CG ASN A 29 7.182 -1.414 -0.951 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.011 -0.444 -1.321 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.264 -1.812 -1.667 1.00 0.00 N flip ATOM 0 H ASN A 29 6.346 -0.165 1.641 1.00 0.00 H new ATOM 0 HA ASN A 29 5.317 -2.451 0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.100 -1.382 0.982 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.914 -2.987 0.303 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.651 -2.560 -1.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.116 -1.394 -2.586 1.00 0.00 H new ATOM 427 N GLN A 30 7.036 -3.111 3.266 1.00 0.00 N ATOM 428 CA GLN A 30 7.264 -4.126 4.288 1.00 0.00 C ATOM 429 C GLN A 30 6.023 -4.312 5.156 1.00 0.00 C ATOM 430 O GLN A 30 5.697 -5.428 5.559 1.00 0.00 O ATOM 431 CB GLN A 30 8.459 -3.740 5.162 1.00 0.00 C ATOM 432 CG GLN A 30 8.965 -4.877 6.036 1.00 0.00 C ATOM 433 CD GLN A 30 9.942 -5.780 5.310 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.162 -5.638 4.107 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.536 -6.718 6.040 1.00 0.00 N ATOM 0 H GLN A 30 7.502 -2.221 3.444 1.00 0.00 H new ATOM 0 HA GLN A 30 7.479 -5.069 3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.271 -3.396 4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.177 -2.901 5.798 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.448 -4.463 6.921 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.118 -5.469 6.383 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.324 -6.801 7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.204 -7.355 5.606 1.00 0.00 H new ATOM 444 N HIS A 31 5.335 -3.210 5.439 1.00 0.00 N ATOM 445 CA HIS A 31 4.130 -3.252 6.260 1.00 0.00 C ATOM 446 C HIS A 31 3.045 -4.089 5.588 1.00 0.00 C ATOM 447 O HIS A 31 2.216 -4.704 6.259 1.00 0.00 O ATOM 448 CB HIS A 31 3.612 -1.837 6.516 1.00 0.00 C ATOM 449 CG HIS A 31 2.180 -1.792 6.951 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.796 -1.568 8.256 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.035 -1.942 6.244 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.477 -1.584 8.333 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.009 -1.809 7.126 1.00 0.00 N ATOM 0 H HIS A 31 5.591 -2.278 5.112 1.00 0.00 H new ATOM 0 HA HIS A 31 4.385 -3.715 7.213 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.230 -1.366 7.280 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.725 -1.248 5.606 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.431 -1.414 9.039 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.957 -2.131 5.184 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.105 -1.438 9.231 1.00 0.00 H new