USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 173 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 12 CYS SG : rot 145:sc= 1.94 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 15 CYS SG : rot -48:sc= 1.32 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.126 K(o=3.3,f=-0.94) USER MOD Set 1.5: A 29 MET CE :methyl 152:sc= -0.0815 (180deg=-0.0125) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= 0.686 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -156:sc= 0.775 (180deg=0) USER MOD Set 3.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 19 THR OG1 : rot 70:sc= 0.66 USER MOD Set 3.3: A 24 ASN : amide:sc= 0.763 K(o=1.4,f=0.86) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 1.27 (180deg=1.15) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.913 -6.115 -3.376 1.00 0.00 N ATOM 91 CA PRO A 9 -5.411 -5.649 -4.671 1.00 0.00 C ATOM 92 C PRO A 9 -4.174 -4.735 -4.575 1.00 0.00 C ATOM 93 O PRO A 9 -3.273 -4.851 -5.408 1.00 0.00 O ATOM 94 CB PRO A 9 -6.587 -4.921 -5.329 1.00 0.00 C ATOM 95 CG PRO A 9 -7.373 -4.408 -4.127 1.00 0.00 C ATOM 96 CD PRO A 9 -7.223 -5.543 -3.123 1.00 0.00 C ATOM 0 HA PRO A 9 -5.062 -6.500 -5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.252 -4.107 -5.972 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.184 -5.591 -5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.965 -3.472 -3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.418 -4.222 -4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.299 -5.174 -2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.008 -6.288 -3.253 1.00 0.00 H new ATOM 104 N PHE A 10 -4.103 -3.843 -3.575 1.00 0.00 N ATOM 105 CA PHE A 10 -3.033 -2.848 -3.438 1.00 0.00 C ATOM 106 C PHE A 10 -2.189 -3.125 -2.204 1.00 0.00 C ATOM 107 O PHE A 10 -2.456 -2.638 -1.107 1.00 0.00 O ATOM 108 CB PHE A 10 -3.613 -1.430 -3.485 1.00 0.00 C ATOM 109 CG PHE A 10 -4.471 -1.182 -4.706 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.856 -1.065 -5.964 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.872 -1.158 -4.604 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.641 -0.948 -7.122 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.659 -1.050 -5.763 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.044 -0.953 -7.025 1.00 0.00 C ATOM 0 H PHE A 10 -4.798 -3.794 -2.830 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.352 -2.928 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.208 -1.257 -2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.796 -0.709 -3.469 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.779 -1.065 -6.040 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.344 -1.223 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.167 -0.854 -8.088 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.736 -1.041 -5.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.648 -0.883 -7.917 1.00 0.00 H new ATOM 124 N LYS A 11 -1.144 -3.917 -2.436 1.00 0.00 N ATOM 125 CA LYS A 11 -0.052 -4.246 -1.516 1.00 0.00 C ATOM 126 C LYS A 11 1.073 -3.215 -1.654 1.00 0.00 C ATOM 127 O LYS A 11 1.601 -2.999 -2.747 1.00 0.00 O ATOM 128 CB LYS A 11 0.394 -5.693 -1.816 1.00 0.00 C ATOM 129 CG LYS A 11 1.704 -6.174 -1.169 1.00 0.00 C ATOM 130 CD LYS A 11 1.726 -6.190 0.363 1.00 0.00 C ATOM 131 CE LYS A 11 2.929 -7.015 0.845 1.00 0.00 C ATOM 132 NZ LYS A 11 4.218 -6.327 0.573 1.00 0.00 N ATOM 0 H LYS A 11 -1.028 -4.380 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.369 -4.200 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.405 -6.365 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.492 -5.799 -2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.915 -7.182 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.515 -5.535 -1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.791 -5.172 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.800 -6.618 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.836 -7.202 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.925 -7.986 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.941 -7.031 0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.096 -5.660 -0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.521 -5.808 1.422 1.00 0.00 H new ATOM 146 N CYS A 12 1.435 -2.608 -0.529 1.00 0.00 N ATOM 147 CA CYS A 12 2.604 -1.749 -0.348 1.00 0.00 C ATOM 148 C CYS A 12 3.884 -2.449 -0.848 1.00 0.00 C ATOM 149 O CYS A 12 4.123 -3.630 -0.572 1.00 0.00 O ATOM 150 CB CYS A 12 2.659 -1.394 1.147 1.00 0.00 C ATOM 151 SG CYS A 12 4.029 -0.275 1.565 1.00 0.00 S ATOM 0 H CYS A 12 0.892 -2.706 0.329 1.00 0.00 H new ATOM 0 HA CYS A 12 2.530 -0.836 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.717 -0.930 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.756 -2.311 1.729 1.00 0.00 H new ATOM 0 HG CYS A 12 3.656 0.532 2.513 1.00 0.00 H new ATOM 156 N SER A 13 4.714 -1.721 -1.594 1.00 0.00 N ATOM 157 CA SER A 13 5.999 -2.213 -2.116 1.00 0.00 C ATOM 158 C SER A 13 7.128 -2.186 -1.072 1.00 0.00 C ATOM 159 O SER A 13 8.246 -2.627 -1.355 1.00 0.00 O ATOM 160 CB SER A 13 6.386 -1.420 -3.372 1.00 0.00 C ATOM 161 OG SER A 13 6.458 -0.030 -3.092 1.00 0.00 O ATOM 0 H SER A 13 4.514 -0.757 -1.860 1.00 0.00 H new ATOM 0 HA SER A 13 5.862 -3.263 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.348 -1.770 -3.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.654 -1.599 -4.160 1.00 0.00 H new ATOM 0 HG SER A 13 6.708 0.455 -3.906 1.00 0.00 H new ATOM 167 N LEU A 14 6.844 -1.680 0.134 1.00 0.00 N ATOM 168 CA LEU A 14 7.823 -1.374 1.183 1.00 0.00 C ATOM 169 C LEU A 14 7.586 -2.197 2.457 1.00 0.00 C ATOM 170 O LEU A 14 8.543 -2.642 3.094 1.00 0.00 O ATOM 171 CB LEU A 14 7.730 0.128 1.511 1.00 0.00 C ATOM 172 CG LEU A 14 7.836 1.053 0.278 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.500 2.492 0.645 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.233 1.013 -0.340 1.00 0.00 C ATOM 0 H LEU A 14 5.888 -1.464 0.417 1.00 0.00 H new ATOM 0 HA LEU A 14 8.815 -1.633 0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.783 0.320 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.523 0.385 2.213 1.00 0.00 H new ATOM 0 HG LEU A 14 7.116 0.684 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.582 3.122 -0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.482 2.541 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.195 2.845 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.268 1.676 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.967 1.339 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.463 -0.005 -0.654 1.00 0.00 H new ATOM 186 N CYS A 15 6.312 -2.396 2.804 1.00 0.00 N ATOM 187 CA CYS A 15 5.863 -3.161 3.969 1.00 0.00 C ATOM 188 C CYS A 15 4.718 -4.138 3.648 1.00 0.00 C ATOM 189 O CYS A 15 4.325 -4.318 2.494 1.00 0.00 O ATOM 190 CB CYS A 15 5.551 -2.177 5.104 1.00 0.00 C ATOM 191 SG CYS A 15 3.931 -1.411 4.936 1.00 0.00 S ATOM 0 H CYS A 15 5.537 -2.015 2.261 1.00 0.00 H new ATOM 0 HA CYS A 15 6.664 -3.822 4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.603 -2.701 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.315 -1.400 5.126 1.00 0.00 H new ATOM 0 HG CYS A 15 3.784 -0.969 3.722 1.00 0.00 H new ATOM 196 N GLU A 16 4.198 -4.811 4.674 1.00 0.00 N ATOM 197 CA GLU A 16 3.132 -5.817 4.558 1.00 0.00 C ATOM 198 C GLU A 16 1.713 -5.215 4.539 1.00 0.00 C ATOM 199 O GLU A 16 0.717 -5.944 4.514 1.00 0.00 O ATOM 200 CB GLU A 16 3.344 -6.894 5.642 1.00 0.00 C ATOM 201 CG GLU A 16 2.731 -8.259 5.301 1.00 0.00 C ATOM 202 CD GLU A 16 3.129 -9.317 6.349 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.451 -9.425 7.401 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.121 -10.056 6.127 1.00 0.00 O ATOM 0 H GLU A 16 4.511 -4.671 5.635 1.00 0.00 H new ATOM 0 HA GLU A 16 3.206 -6.295 3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.414 -7.020 5.809 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.915 -6.540 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.645 -8.174 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.065 -8.576 4.313 1.00 0.00 H new ATOM 211 N TYR A 17 1.597 -3.887 4.505 1.00 0.00 N ATOM 212 CA TYR A 17 0.314 -3.192 4.353 1.00 0.00 C ATOM 213 C TYR A 17 -0.370 -3.503 3.018 1.00 0.00 C ATOM 214 O TYR A 17 0.267 -3.472 1.963 1.00 0.00 O ATOM 215 CB TYR A 17 0.569 -1.694 4.472 1.00 0.00 C ATOM 216 CG TYR A 17 -0.660 -0.810 4.336 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.041 -0.314 3.073 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.396 -0.446 5.480 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.129 0.575 2.948 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.488 0.433 5.364 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.849 0.954 4.103 1.00 0.00 C ATOM 222 OH TYR A 17 -3.879 1.836 4.019 1.00 0.00 O ATOM 0 H TYR A 17 2.395 -3.257 4.583 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.361 -3.539 5.135 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.032 -1.497 5.439 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.291 -1.404 3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.495 -0.618 2.192 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.122 -0.842 6.447 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.409 0.962 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.052 0.710 6.242 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.260 1.980 4.910 1.00 0.00 H new ATOM 232 N ALA A 18 -1.685 -3.743 3.045 1.00 0.00 N ATOM 233 CA ALA A 18 -2.482 -3.840 1.828 1.00 0.00 C ATOM 234 C ALA A 18 -3.945 -3.413 2.016 1.00 0.00 C ATOM 235 O ALA A 18 -4.546 -3.634 3.073 1.00 0.00 O ATOM 236 CB ALA A 18 -2.386 -5.258 1.260 1.00 0.00 C ATOM 0 H ALA A 18 -2.218 -3.874 3.905 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.064 -3.131 1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.983 -5.327 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.346 -5.488 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.761 -5.970 1.995 1.00 0.00 H new ATOM 242 N THR A 19 -4.531 -2.847 0.960 1.00 0.00 N ATOM 243 CA THR A 19 -5.864 -2.222 0.956 1.00 0.00 C ATOM 244 C THR A 19 -6.640 -2.495 -0.344 1.00 0.00 C ATOM 245 O THR A 19 -6.063 -2.891 -1.360 1.00 0.00 O ATOM 246 CB THR A 19 -5.717 -0.709 1.214 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.978 -0.074 1.275 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.878 -0.005 0.158 1.00 0.00 C ATOM 0 H THR A 19 -4.077 -2.807 0.047 1.00 0.00 H new ATOM 0 HA THR A 19 -6.452 -2.672 1.756 1.00 0.00 H new ATOM 0 HB THR A 19 -5.206 -0.628 2.173 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.443 -0.349 2.093 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.811 1.057 0.395 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.877 -0.437 0.141 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.344 -0.130 -0.820 1.00 0.00 H new ATOM 256 N ARG A 20 -7.961 -2.266 -0.313 1.00 0.00 N ATOM 257 CA ARG A 20 -8.893 -2.351 -1.456 1.00 0.00 C ATOM 258 C ARG A 20 -8.945 -1.082 -2.323 1.00 0.00 C ATOM 259 O ARG A 20 -9.517 -1.136 -3.412 1.00 0.00 O ATOM 260 CB ARG A 20 -10.296 -2.730 -0.934 1.00 0.00 C ATOM 261 CG ARG A 20 -10.402 -4.191 -0.452 1.00 0.00 C ATOM 262 CD ARG A 20 -10.446 -5.216 -1.599 1.00 0.00 C ATOM 263 NE ARG A 20 -11.700 -5.138 -2.377 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.851 -5.734 -2.110 1.00 0.00 C ATOM 265 NH1 ARG A 20 -13.020 -6.495 -1.066 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.871 -5.575 -2.903 1.00 0.00 N ATOM 0 H ARG A 20 -8.436 -2.003 0.551 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.514 -3.126 -2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.560 -2.065 -0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.026 -2.564 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.552 -4.415 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.300 -4.300 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.598 -5.050 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.338 -6.220 -1.189 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.676 -4.558 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.248 -6.650 -0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.924 -6.936 -0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.785 -4.989 -3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.756 -6.036 -2.694 1.00 0.00 H new ATOM 280 N SER A 21 -8.347 0.032 -1.886 1.00 0.00 N ATOM 281 CA SER A 21 -8.335 1.313 -2.617 1.00 0.00 C ATOM 282 C SER A 21 -6.920 1.791 -2.956 1.00 0.00 C ATOM 283 O SER A 21 -6.078 1.959 -2.068 1.00 0.00 O ATOM 284 CB SER A 21 -9.084 2.384 -1.815 1.00 0.00 C ATOM 285 OG SER A 21 -8.916 3.662 -2.415 1.00 0.00 O ATOM 0 H SER A 21 -7.847 0.074 -0.998 1.00 0.00 H new ATOM 0 HA SER A 21 -8.844 1.144 -3.566 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.144 2.135 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.714 2.405 -0.790 1.00 0.00 H new ATOM 0 HG SER A 21 -9.401 4.335 -1.893 1.00 0.00 H new ATOM 291 N LYS A 22 -6.672 2.094 -4.236 1.00 0.00 N ATOM 292 CA LYS A 22 -5.387 2.641 -4.707 1.00 0.00 C ATOM 293 C LYS A 22 -5.068 4.006 -4.094 1.00 0.00 C ATOM 294 O LYS A 22 -3.909 4.272 -3.781 1.00 0.00 O ATOM 295 CB LYS A 22 -5.331 2.657 -6.246 1.00 0.00 C ATOM 296 CG LYS A 22 -6.320 3.620 -6.934 1.00 0.00 C ATOM 297 CD LYS A 22 -6.151 3.643 -8.464 1.00 0.00 C ATOM 298 CE LYS A 22 -6.488 2.323 -9.175 1.00 0.00 C ATOM 299 NZ LYS A 22 -7.949 2.036 -9.182 1.00 0.00 N ATOM 0 H LYS A 22 -7.358 1.967 -4.980 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.600 1.974 -4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.319 2.922 -6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.521 1.647 -6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.340 3.325 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.176 4.626 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.785 4.430 -8.873 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.120 3.911 -8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.124 2.364 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.963 1.505 -8.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.124 1.136 -9.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.294 1.969 -8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.451 2.802 -9.675 1.00 0.00 H new ATOM 313 N SER A 23 -6.084 4.837 -3.837 1.00 0.00 N ATOM 314 CA SER A 23 -5.920 6.133 -3.165 1.00 0.00 C ATOM 315 C SER A 23 -5.682 6.003 -1.656 1.00 0.00 C ATOM 316 O SER A 23 -5.043 6.878 -1.067 1.00 0.00 O ATOM 317 CB SER A 23 -7.103 7.063 -3.444 1.00 0.00 C ATOM 318 OG SER A 23 -6.910 7.692 -4.703 1.00 0.00 O ATOM 0 H SER A 23 -7.050 4.629 -4.091 1.00 0.00 H new ATOM 0 HA SER A 23 -5.020 6.577 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.035 6.497 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.186 7.813 -2.657 1.00 0.00 H new ATOM 0 HG SER A 23 -7.665 8.288 -4.890 1.00 0.00 H new ATOM 324 N ASN A 24 -6.107 4.903 -1.028 1.00 0.00 N ATOM 325 CA ASN A 24 -5.760 4.609 0.363 1.00 0.00 C ATOM 326 C ASN A 24 -4.313 4.095 0.484 1.00 0.00 C ATOM 327 O ASN A 24 -3.572 4.553 1.355 1.00 0.00 O ATOM 328 CB ASN A 24 -6.799 3.643 0.946 1.00 0.00 C ATOM 329 CG ASN A 24 -6.675 3.513 2.455 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.509 4.479 3.187 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.765 2.311 2.967 1.00 0.00 N ATOM 0 H ASN A 24 -6.697 4.196 -1.467 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.790 5.525 0.954 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.800 3.993 0.694 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.679 2.662 0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.697 2.180 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.903 1.506 2.357 1.00 0.00 H new ATOM 338 N LEU A 25 -3.856 3.222 -0.427 1.00 0.00 N ATOM 339 CA LEU A 25 -2.435 2.852 -0.497 1.00 0.00 C ATOM 340 C LEU A 25 -1.541 4.060 -0.794 1.00 0.00 C ATOM 341 O LEU A 25 -0.556 4.276 -0.103 1.00 0.00 O ATOM 342 CB LEU A 25 -2.178 1.721 -1.513 1.00 0.00 C ATOM 343 CG LEU A 25 -0.688 1.354 -1.629 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.057 1.015 -0.273 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.453 0.188 -2.581 1.00 0.00 C ATOM 0 H LEU A 25 -4.446 2.762 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.170 2.476 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.744 0.837 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.550 2.025 -2.491 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.207 2.247 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.994 0.764 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.139 1.875 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.577 0.165 0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.613 -0.033 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.990 -0.690 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.814 0.451 -3.575 1.00 0.00 H new ATOM 357 N LYS A 26 -1.904 4.884 -1.772 1.00 0.00 N ATOM 358 CA LYS A 26 -1.220 6.153 -2.103 1.00 0.00 C ATOM 359 C LYS A 26 -0.987 7.025 -0.861 1.00 0.00 C ATOM 360 O LYS A 26 0.100 7.567 -0.662 1.00 0.00 O ATOM 361 CB LYS A 26 -2.115 6.881 -3.115 1.00 0.00 C ATOM 362 CG LYS A 26 -1.688 8.297 -3.526 1.00 0.00 C ATOM 363 CD LYS A 26 -2.840 8.970 -4.289 1.00 0.00 C ATOM 364 CE LYS A 26 -3.931 9.514 -3.350 1.00 0.00 C ATOM 365 NZ LYS A 26 -5.128 9.973 -4.109 1.00 0.00 N ATOM 0 H LYS A 26 -2.701 4.693 -2.379 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.232 5.949 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.176 6.270 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.121 6.937 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.429 8.882 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.797 8.254 -4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.444 9.787 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.284 8.251 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.223 8.738 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.530 10.342 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.647 10.676 -3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.826 10.403 -5.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.747 9.161 -4.305 1.00 0.00 H new ATOM 379 N ALA A 27 -1.997 7.106 0.002 1.00 0.00 N ATOM 380 CA ALA A 27 -1.940 7.851 1.262 1.00 0.00 C ATOM 381 C ALA A 27 -0.998 7.188 2.288 1.00 0.00 C ATOM 382 O ALA A 27 -0.239 7.878 2.966 1.00 0.00 O ATOM 383 CB ALA A 27 -3.365 8.006 1.807 1.00 0.00 C ATOM 0 H ALA A 27 -2.895 6.648 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.518 8.838 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.337 8.559 2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.974 8.548 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.798 7.021 1.979 1.00 0.00 H new ATOM 389 N HIS A 28 -0.981 5.853 2.349 1.00 0.00 N ATOM 390 CA HIS A 28 -0.038 5.069 3.150 1.00 0.00 C ATOM 391 C HIS A 28 1.414 5.187 2.638 1.00 0.00 C ATOM 392 O HIS A 28 2.348 5.311 3.431 1.00 0.00 O ATOM 393 CB HIS A 28 -0.535 3.622 3.188 1.00 0.00 C ATOM 394 CG HIS A 28 0.470 2.670 3.769 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.631 2.367 5.098 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.427 1.986 3.073 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.659 1.514 5.210 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.193 1.253 3.993 1.00 0.00 N ATOM 0 H HIS A 28 -1.640 5.274 1.829 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.004 5.466 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.453 3.575 3.774 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.786 3.303 2.176 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.066 2.728 5.867 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.569 2.006 2.003 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.012 1.094 6.140 1.00 0.00 H new ATOM 406 N MET A 29 1.629 5.218 1.320 1.00 0.00 N ATOM 407 CA MET A 29 2.951 5.369 0.693 1.00 0.00 C ATOM 408 C MET A 29 3.579 6.737 1.015 1.00 0.00 C ATOM 409 O MET A 29 4.792 6.838 1.199 1.00 0.00 O ATOM 410 CB MET A 29 2.840 5.175 -0.829 1.00 0.00 C ATOM 411 CG MET A 29 2.229 3.829 -1.262 1.00 0.00 C ATOM 412 SD MET A 29 3.270 2.720 -2.242 1.00 0.00 S ATOM 413 CE MET A 29 4.420 2.255 -0.939 1.00 0.00 C ATOM 0 H MET A 29 0.873 5.137 0.641 1.00 0.00 H new ATOM 0 HA MET A 29 3.606 4.601 1.105 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.236 5.983 -1.242 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.834 5.265 -1.267 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.920 3.295 -0.364 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.326 4.038 -1.835 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.817 1.260 -1.142 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.240 2.972 -0.904 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.901 2.250 0.020 1.00 0.00 H new ATOM 423 N ASN A 30 2.757 7.778 1.187 1.00 0.00 N ATOM 424 CA ASN A 30 3.213 9.096 1.644 1.00 0.00 C ATOM 425 C ASN A 30 3.704 9.095 3.111 1.00 0.00 C ATOM 426 O ASN A 30 4.536 9.932 3.463 1.00 0.00 O ATOM 427 CB ASN A 30 2.111 10.143 1.393 1.00 0.00 C ATOM 428 CG ASN A 30 2.144 10.685 -0.029 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.719 11.730 -0.301 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.554 10.005 -0.985 1.00 0.00 N ATOM 0 H ASN A 30 1.753 7.730 1.013 1.00 0.00 H new ATOM 0 HA ASN A 30 4.090 9.367 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.136 9.695 1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.228 10.967 2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.578 10.349 -1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.072 9.133 -0.768 1.00 0.00 H new