USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 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 63:sc= 3.6 USER MOD Set 1.2: A 15 CYS SG : rot -37:sc= 1.28 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.187 K(o=4.7,f=0.89) USER MOD Set 2.1: A 21 SER OG : rot -108:sc= 0.00271 USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0.00244 USER MOD Set 3.1: A 19 THR OG1 : rot 70:sc= 0.368 USER MOD Set 3.2: A 24 ASN : amide:sc= 0.42 K(o=0.79,f=0.27) USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= 1.71 (180deg=1.09) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -158:sc= 0 (180deg=-0.168) USER MOD Single : A 30 ASN : amide:sc= 0.896 K(o=0.9,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -6.011 -6.038 -3.216 1.00 0.00 N ATOM 91 CA PRO A 9 -5.466 -5.653 -4.520 1.00 0.00 C ATOM 92 C PRO A 9 -4.202 -4.782 -4.441 1.00 0.00 C ATOM 93 O PRO A 9 -3.284 -4.969 -5.242 1.00 0.00 O ATOM 94 CB PRO A 9 -6.599 -4.916 -5.243 1.00 0.00 C ATOM 95 CG PRO A 9 -7.417 -4.342 -4.095 1.00 0.00 C ATOM 96 CD PRO A 9 -7.319 -5.440 -3.045 1.00 0.00 C ATOM 0 HA PRO A 9 -5.138 -6.545 -5.054 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.218 -4.133 -5.899 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.190 -5.591 -5.862 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.007 -3.398 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.449 -4.150 -4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.433 -5.031 -2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.108 -6.180 -3.180 1.00 0.00 H new ATOM 104 N PHE A 10 -4.132 -3.838 -3.492 1.00 0.00 N ATOM 105 CA PHE A 10 -3.061 -2.839 -3.411 1.00 0.00 C ATOM 106 C PHE A 10 -2.163 -3.095 -2.213 1.00 0.00 C ATOM 107 O PHE A 10 -2.386 -2.584 -1.118 1.00 0.00 O ATOM 108 CB PHE A 10 -3.652 -1.427 -3.452 1.00 0.00 C ATOM 109 CG PHE A 10 -4.542 -1.200 -4.653 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.970 -1.185 -5.938 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.935 -1.095 -4.503 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.792 -1.096 -7.069 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.759 -1.003 -5.639 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.189 -1.009 -6.925 1.00 0.00 C ATOM 0 H PHE A 10 -4.827 -3.747 -2.751 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.413 -2.928 -4.283 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.226 -1.251 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.841 -0.699 -3.463 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.898 -1.242 -6.053 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.373 -1.085 -3.516 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.352 -1.094 -8.055 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.830 -0.928 -5.524 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.821 -0.947 -7.798 1.00 0.00 H new ATOM 124 N LYS A 11 -1.126 -3.889 -2.478 1.00 0.00 N ATOM 125 CA LYS A 11 -0.005 -4.226 -1.596 1.00 0.00 C ATOM 126 C LYS A 11 1.136 -3.213 -1.774 1.00 0.00 C ATOM 127 O LYS A 11 1.619 -2.990 -2.886 1.00 0.00 O ATOM 128 CB LYS A 11 0.406 -5.682 -1.896 1.00 0.00 C ATOM 129 CG LYS A 11 1.742 -6.172 -1.314 1.00 0.00 C ATOM 130 CD LYS A 11 1.844 -6.191 0.216 1.00 0.00 C ATOM 131 CE LYS A 11 3.119 -6.950 0.614 1.00 0.00 C ATOM 132 NZ LYS A 11 4.343 -6.148 0.357 1.00 0.00 N ATOM 0 H LYS A 11 -1.040 -4.349 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.287 -4.163 -0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.383 -6.338 -1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.444 -5.806 -2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.928 -7.181 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.539 -5.538 -1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.873 -5.173 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.967 -6.673 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.071 -7.211 1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.174 -7.885 0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.124 -6.782 0.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.163 -5.478 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.601 -5.623 1.217 1.00 0.00 H new ATOM 146 N CYS A 12 1.555 -2.634 -0.656 1.00 0.00 N ATOM 147 CA CYS A 12 2.720 -1.762 -0.493 1.00 0.00 C ATOM 148 C CYS A 12 4.023 -2.389 -1.032 1.00 0.00 C ATOM 149 O CYS A 12 4.239 -3.604 -0.967 1.00 0.00 O ATOM 150 CB CYS A 12 2.796 -1.425 1.002 1.00 0.00 C ATOM 151 SG CYS A 12 4.262 -0.443 1.459 1.00 0.00 S ATOM 0 H CYS A 12 1.058 -2.768 0.224 1.00 0.00 H new ATOM 0 HA CYS A 12 2.606 -0.856 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.899 -0.876 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.798 -2.352 1.575 1.00 0.00 H new ATOM 0 HG CYS A 12 4.218 0.709 0.857 1.00 0.00 H new ATOM 156 N SER A 13 4.907 -1.537 -1.554 1.00 0.00 N ATOM 157 CA SER A 13 6.213 -1.918 -2.115 1.00 0.00 C ATOM 158 C SER A 13 7.315 -2.060 -1.052 1.00 0.00 C ATOM 159 O SER A 13 8.420 -2.504 -1.372 1.00 0.00 O ATOM 160 CB SER A 13 6.654 -0.888 -3.165 1.00 0.00 C ATOM 161 OG SER A 13 5.683 -0.758 -4.195 1.00 0.00 O ATOM 0 H SER A 13 4.733 -0.533 -1.601 1.00 0.00 H new ATOM 0 HA SER A 13 6.077 -2.899 -2.570 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.812 0.078 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.608 -1.190 -3.597 1.00 0.00 H new ATOM 0 HG SER A 13 5.987 -0.095 -4.850 1.00 0.00 H new ATOM 167 N LEU A 14 7.039 -1.670 0.199 1.00 0.00 N ATOM 168 CA LEU A 14 8.030 -1.530 1.280 1.00 0.00 C ATOM 169 C LEU A 14 7.717 -2.413 2.491 1.00 0.00 C ATOM 170 O LEU A 14 8.630 -2.981 3.098 1.00 0.00 O ATOM 171 CB LEU A 14 8.064 -0.057 1.732 1.00 0.00 C ATOM 172 CG LEU A 14 8.303 0.958 0.601 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.107 2.378 1.116 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.705 0.839 0.012 1.00 0.00 C ATOM 0 H LEU A 14 6.093 -1.436 0.498 1.00 0.00 H new ATOM 0 HA LEU A 14 8.994 -1.850 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.119 0.181 2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.848 0.061 2.479 1.00 0.00 H new ATOM 0 HG LEU A 14 7.579 0.736 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.279 3.086 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.089 2.493 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.812 2.573 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.829 1.574 -0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.444 1.020 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.845 -0.162 -0.395 1.00 0.00 H new ATOM 186 N CYS A 15 6.431 -2.515 2.832 1.00 0.00 N ATOM 187 CA CYS A 15 5.916 -3.276 3.974 1.00 0.00 C ATOM 188 C CYS A 15 4.753 -4.209 3.601 1.00 0.00 C ATOM 189 O CYS A 15 4.353 -4.316 2.441 1.00 0.00 O ATOM 190 CB CYS A 15 5.585 -2.303 5.119 1.00 0.00 C ATOM 191 SG CYS A 15 4.039 -1.413 4.875 1.00 0.00 S ATOM 0 H CYS A 15 5.692 -2.053 2.302 1.00 0.00 H new ATOM 0 HA CYS A 15 6.693 -3.957 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.532 -2.859 6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.398 -1.584 5.221 1.00 0.00 H new ATOM 0 HG CYS A 15 3.894 -1.134 3.614 1.00 0.00 H new ATOM 196 N GLU A 16 4.226 -4.923 4.593 1.00 0.00 N ATOM 197 CA GLU A 16 3.134 -5.896 4.432 1.00 0.00 C ATOM 198 C GLU A 16 1.730 -5.255 4.446 1.00 0.00 C ATOM 199 O GLU A 16 0.715 -5.953 4.467 1.00 0.00 O ATOM 200 CB GLU A 16 3.319 -7.029 5.463 1.00 0.00 C ATOM 201 CG GLU A 16 2.699 -8.368 5.039 1.00 0.00 C ATOM 202 CD GLU A 16 3.051 -9.478 6.049 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.330 -9.634 7.066 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.050 -10.209 5.834 1.00 0.00 O ATOM 0 H GLU A 16 4.550 -4.843 5.557 1.00 0.00 H new ATOM 0 HA GLU A 16 3.194 -6.330 3.434 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.385 -7.174 5.641 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.877 -6.720 6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.616 -8.266 4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.060 -8.644 4.048 1.00 0.00 H new ATOM 211 N TYR A 17 1.651 -3.921 4.398 1.00 0.00 N ATOM 212 CA TYR A 17 0.388 -3.201 4.245 1.00 0.00 C ATOM 213 C TYR A 17 -0.301 -3.513 2.916 1.00 0.00 C ATOM 214 O TYR A 17 0.329 -3.488 1.853 1.00 0.00 O ATOM 215 CB TYR A 17 0.671 -1.704 4.346 1.00 0.00 C ATOM 216 CG TYR A 17 -0.546 -0.809 4.173 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.902 -0.346 2.892 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.303 -0.414 5.293 1.00 0.00 C ATOM 219 CE1 TYR A 17 -1.999 0.524 2.725 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.402 0.452 5.132 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.750 0.922 3.848 1.00 0.00 C ATOM 222 OH TYR A 17 -3.800 1.771 3.686 1.00 0.00 O ATOM 0 H TYR A 17 2.466 -3.311 4.465 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.290 -3.522 5.036 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.120 -1.499 5.318 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.410 -1.437 3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.331 -0.660 2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.041 -0.775 6.276 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.262 0.883 1.741 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.979 0.757 5.993 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.215 1.948 4.556 1.00 0.00 H new ATOM 232 N ALA A 18 -1.615 -3.741 2.964 1.00 0.00 N ATOM 233 CA ALA A 18 -2.439 -3.822 1.768 1.00 0.00 C ATOM 234 C ALA A 18 -3.875 -3.328 2.003 1.00 0.00 C ATOM 235 O ALA A 18 -4.418 -3.437 3.105 1.00 0.00 O ATOM 236 CB ALA A 18 -2.405 -5.247 1.208 1.00 0.00 C ATOM 0 H ALA A 18 -2.132 -3.874 3.833 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.017 -3.147 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.024 -5.301 0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.379 -5.515 0.956 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.788 -5.941 1.956 1.00 0.00 H new ATOM 242 N THR A 19 -4.492 -2.792 0.946 1.00 0.00 N ATOM 243 CA THR A 19 -5.819 -2.154 0.980 1.00 0.00 C ATOM 244 C THR A 19 -6.632 -2.427 -0.294 1.00 0.00 C ATOM 245 O THR A 19 -6.083 -2.807 -1.332 1.00 0.00 O ATOM 246 CB THR A 19 -5.664 -0.644 1.242 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.931 -0.025 1.370 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.874 0.072 0.159 1.00 0.00 C ATOM 0 H THR A 19 -4.074 -2.788 0.016 1.00 0.00 H new ATOM 0 HA THR A 19 -6.386 -2.597 1.799 1.00 0.00 H new ATOM 0 HB THR A 19 -5.105 -0.559 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.352 -0.312 2.207 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.801 1.132 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.873 -0.356 0.095 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.380 -0.046 -0.799 1.00 0.00 H new ATOM 256 N ARG A 20 -7.956 -2.235 -0.215 1.00 0.00 N ATOM 257 CA ARG A 20 -8.934 -2.400 -1.308 1.00 0.00 C ATOM 258 C ARG A 20 -9.132 -1.150 -2.180 1.00 0.00 C ATOM 259 O ARG A 20 -9.854 -1.228 -3.173 1.00 0.00 O ATOM 260 CB ARG A 20 -10.262 -2.929 -0.722 1.00 0.00 C ATOM 261 CG ARG A 20 -10.192 -4.426 -0.364 1.00 0.00 C ATOM 262 CD ARG A 20 -10.416 -5.318 -1.595 1.00 0.00 C ATOM 263 NE ARG A 20 -10.151 -6.743 -1.303 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.475 -7.773 -2.067 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.139 -7.636 -3.180 1.00 0.00 N ATOM 266 NH2 ARG A 20 -10.122 -8.977 -1.726 1.00 0.00 N ATOM 0 H ARG A 20 -8.400 -1.945 0.656 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.524 -3.133 -2.003 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.516 -2.357 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.064 -2.768 -1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.220 -4.650 0.075 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.943 -4.654 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.443 -5.204 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.766 -4.987 -2.405 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.672 -6.952 -0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.428 -6.708 -3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.369 -8.456 -3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.594 -9.130 -0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.374 -9.769 -2.317 1.00 0.00 H new ATOM 280 N SER A 21 -8.478 -0.026 -1.860 1.00 0.00 N ATOM 281 CA SER A 21 -8.523 1.209 -2.663 1.00 0.00 C ATOM 282 C SER A 21 -7.134 1.794 -2.937 1.00 0.00 C ATOM 283 O SER A 21 -6.338 2.008 -2.018 1.00 0.00 O ATOM 284 CB SER A 21 -9.410 2.253 -1.983 1.00 0.00 C ATOM 285 OG SER A 21 -9.569 3.355 -2.860 1.00 0.00 O ATOM 0 H SER A 21 -7.895 0.055 -1.027 1.00 0.00 H new ATOM 0 HA SER A 21 -8.949 0.939 -3.629 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.381 1.822 -1.738 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.960 2.578 -1.045 1.00 0.00 H new ATOM 0 HG SER A 21 -9.060 4.120 -2.520 1.00 0.00 H new ATOM 291 N LYS A 22 -6.847 2.099 -4.209 1.00 0.00 N ATOM 292 CA LYS A 22 -5.544 2.608 -4.670 1.00 0.00 C ATOM 293 C LYS A 22 -5.193 3.963 -4.045 1.00 0.00 C ATOM 294 O LYS A 22 -4.036 4.196 -3.705 1.00 0.00 O ATOM 295 CB LYS A 22 -5.557 2.669 -6.209 1.00 0.00 C ATOM 296 CG LYS A 22 -4.164 2.943 -6.804 1.00 0.00 C ATOM 297 CD LYS A 22 -4.182 3.106 -8.332 1.00 0.00 C ATOM 298 CE LYS A 22 -4.569 1.809 -9.056 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.547 1.982 -10.533 1.00 0.00 N ATOM 0 H LYS A 22 -7.526 1.998 -4.963 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.760 1.926 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.937 1.726 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.246 3.450 -6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.754 3.847 -6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.495 2.124 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.886 3.893 -8.602 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.198 3.428 -8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.881 1.013 -8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.565 1.498 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.813 1.087 -10.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.222 2.725 -10.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.590 2.255 -10.836 1.00 0.00 H new ATOM 313 N SER A 23 -6.185 4.829 -3.826 1.00 0.00 N ATOM 314 CA SER A 23 -6.004 6.138 -3.178 1.00 0.00 C ATOM 315 C SER A 23 -5.659 6.032 -1.686 1.00 0.00 C ATOM 316 O SER A 23 -4.983 6.913 -1.150 1.00 0.00 O ATOM 317 CB SER A 23 -7.253 7.004 -3.376 1.00 0.00 C ATOM 318 OG SER A 23 -8.395 6.380 -2.807 1.00 0.00 O ATOM 0 H SER A 23 -7.151 4.642 -4.096 1.00 0.00 H new ATOM 0 HA SER A 23 -5.148 6.610 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.100 7.981 -2.917 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.418 7.174 -4.440 1.00 0.00 H new ATOM 0 HG SER A 23 -9.181 6.950 -2.943 1.00 0.00 H new ATOM 324 N ASN A 24 -6.045 4.938 -1.019 1.00 0.00 N ATOM 325 CA ASN A 24 -5.654 4.658 0.363 1.00 0.00 C ATOM 326 C ASN A 24 -4.209 4.131 0.437 1.00 0.00 C ATOM 327 O ASN A 24 -3.427 4.608 1.260 1.00 0.00 O ATOM 328 CB ASN A 24 -6.682 3.701 0.986 1.00 0.00 C ATOM 329 CG ASN A 24 -6.542 3.574 2.496 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.135 4.484 3.208 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.927 2.442 3.036 1.00 0.00 N ATOM 0 H ASN A 24 -6.641 4.219 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.657 5.578 0.947 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.686 4.052 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.573 2.716 0.533 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.887 2.320 4.048 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.266 1.684 2.444 1.00 0.00 H new ATOM 338 N LEU A 25 -3.803 3.237 -0.480 1.00 0.00 N ATOM 339 CA LEU A 25 -2.391 2.853 -0.607 1.00 0.00 C ATOM 340 C LEU A 25 -1.506 4.064 -0.930 1.00 0.00 C ATOM 341 O LEU A 25 -0.515 4.291 -0.250 1.00 0.00 O ATOM 342 CB LEU A 25 -2.177 1.715 -1.631 1.00 0.00 C ATOM 343 CG LEU A 25 -0.688 1.326 -1.759 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.033 0.966 -0.422 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.452 0.166 -2.720 1.00 0.00 C ATOM 0 H LEU A 25 -4.428 2.771 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.087 2.464 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.755 0.842 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.555 2.027 -2.604 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.224 2.230 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.012 0.703 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.090 1.820 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.554 0.118 0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.614 -0.058 -2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.993 -0.713 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.808 0.439 -3.714 1.00 0.00 H new ATOM 357 N LYS A 26 -1.885 4.885 -1.909 1.00 0.00 N ATOM 358 CA LYS A 26 -1.190 6.142 -2.266 1.00 0.00 C ATOM 359 C LYS A 26 -0.902 7.014 -1.035 1.00 0.00 C ATOM 360 O LYS A 26 0.198 7.553 -0.883 1.00 0.00 O ATOM 361 CB LYS A 26 -2.082 6.901 -3.259 1.00 0.00 C ATOM 362 CG LYS A 26 -1.477 8.213 -3.788 1.00 0.00 C ATOM 363 CD LYS A 26 -2.578 9.155 -4.291 1.00 0.00 C ATOM 364 CE LYS A 26 -3.297 9.866 -3.134 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.284 10.861 -3.634 1.00 0.00 N ATOM 0 H LYS A 26 -2.700 4.700 -2.494 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.223 5.904 -2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.299 6.249 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.034 7.123 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.907 8.701 -2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.779 7.997 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.143 9.898 -4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.303 8.587 -4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.805 9.129 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.564 10.366 -2.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.751 11.322 -2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.795 11.578 -4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.997 10.379 -4.218 1.00 0.00 H new ATOM 379 N ALA A 27 -1.874 7.106 -0.131 1.00 0.00 N ATOM 380 CA ALA A 27 -1.745 7.832 1.134 1.00 0.00 C ATOM 381 C ALA A 27 -0.752 7.139 2.086 1.00 0.00 C ATOM 382 O ALA A 27 0.149 7.785 2.616 1.00 0.00 O ATOM 383 CB ALA A 27 -3.135 8.003 1.760 1.00 0.00 C ATOM 0 H ALA A 27 -2.789 6.672 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.330 8.822 0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.046 8.543 2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.774 8.565 1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.574 7.023 1.944 1.00 0.00 H new ATOM 389 N HIS A 28 -0.835 5.814 2.231 1.00 0.00 N ATOM 390 CA HIS A 28 0.120 5.005 2.992 1.00 0.00 C ATOM 391 C HIS A 28 1.569 5.118 2.466 1.00 0.00 C ATOM 392 O HIS A 28 2.512 5.189 3.253 1.00 0.00 O ATOM 393 CB HIS A 28 -0.388 3.563 2.997 1.00 0.00 C ATOM 394 CG HIS A 28 0.618 2.599 3.547 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.790 2.270 4.868 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.586 1.959 2.827 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.835 1.441 4.956 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.369 1.215 3.729 1.00 0.00 N ATOM 0 H HIS A 28 -1.584 5.262 1.813 1.00 0.00 H new ATOM 0 HA HIS A 28 0.176 5.384 4.013 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.302 3.506 3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.648 3.270 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.726 2.014 1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.203 1.011 5.876 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.172 0.627 3.506 1.00 0.00 H new ATOM 406 N MET A 29 1.771 5.204 1.148 1.00 0.00 N ATOM 407 CA MET A 29 3.096 5.397 0.538 1.00 0.00 C ATOM 408 C MET A 29 3.694 6.781 0.841 1.00 0.00 C ATOM 409 O MET A 29 4.915 6.931 0.878 1.00 0.00 O ATOM 410 CB MET A 29 3.027 5.133 -0.976 1.00 0.00 C ATOM 411 CG MET A 29 2.568 3.705 -1.312 1.00 0.00 C ATOM 412 SD MET A 29 3.414 2.349 -0.470 1.00 0.00 S ATOM 413 CE MET A 29 5.064 2.535 -1.167 1.00 0.00 C ATOM 0 H MET A 29 1.015 5.141 0.466 1.00 0.00 H new ATOM 0 HA MET A 29 3.772 4.672 0.991 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.342 5.847 -1.434 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.009 5.307 -1.416 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.504 3.630 -1.089 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.679 3.558 -2.386 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.604 1.592 -1.081 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.986 2.814 -2.218 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.603 3.312 -0.625 1.00 0.00 H new ATOM 423 N ASN A 30 2.857 7.779 1.145 1.00 0.00 N ATOM 424 CA ASN A 30 3.296 9.077 1.666 1.00 0.00 C ATOM 425 C ASN A 30 3.657 9.009 3.167 1.00 0.00 C ATOM 426 O ASN A 30 4.621 9.653 3.584 1.00 0.00 O ATOM 427 CB ASN A 30 2.238 10.150 1.347 1.00 0.00 C ATOM 428 CG ASN A 30 2.338 10.651 -0.085 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.956 11.670 -0.364 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.761 9.963 -1.046 1.00 0.00 N ATOM 0 H ASN A 30 1.846 7.707 1.035 1.00 0.00 H new ATOM 0 HA ASN A 30 4.220 9.363 1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.243 9.738 1.517 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.357 10.989 2.032 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.831 10.280 -2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.244 9.112 -0.824 1.00 0.00 H new