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 64:sc= 3.52 USER MOD Set 1.2: A 15 CYS SG : rot -38:sc= 1.27 USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.0767 K(o=4.9,f=1.1) USER MOD Set 2.1: A 19 THR OG1 : rot 120:sc= 0.0831 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.123 K(o=0.21,f=-0.38) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.59 (180deg=1.11) 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00167 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -166:sc= 0 (180deg=-0.0201) USER MOD Single : A 30 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.928 -5.994 -3.341 1.00 0.00 N ATOM 91 CA PRO A 9 -5.371 -5.576 -4.630 1.00 0.00 C ATOM 92 C PRO A 9 -4.115 -4.694 -4.520 1.00 0.00 C ATOM 93 O PRO A 9 -3.192 -4.853 -5.321 1.00 0.00 O ATOM 94 CB PRO A 9 -6.501 -4.832 -5.350 1.00 0.00 C ATOM 95 CG PRO A 9 -7.335 -4.291 -4.196 1.00 0.00 C ATOM 96 CD PRO A 9 -7.244 -5.414 -3.173 1.00 0.00 C ATOM 0 HA PRO A 9 -5.029 -6.455 -5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.119 -4.031 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.080 -5.497 -5.991 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.933 -3.355 -3.808 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.365 -4.096 -4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.377 -5.033 -2.161 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.023 -6.158 -3.338 1.00 0.00 H new ATOM 104 N PHE A 10 -4.058 -3.777 -3.546 1.00 0.00 N ATOM 105 CA PHE A 10 -2.989 -2.778 -3.427 1.00 0.00 C ATOM 106 C PHE A 10 -2.126 -3.052 -2.206 1.00 0.00 C ATOM 107 O PHE A 10 -2.382 -2.560 -1.108 1.00 0.00 O ATOM 108 CB PHE A 10 -3.584 -1.366 -3.461 1.00 0.00 C ATOM 109 CG PHE A 10 -4.451 -1.120 -4.675 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.855 -1.051 -5.947 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.848 -1.049 -4.552 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.656 -0.936 -7.094 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.652 -0.935 -5.700 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.056 -0.880 -6.974 1.00 0.00 C ATOM 0 H PHE A 10 -4.761 -3.707 -2.810 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.318 -2.852 -4.283 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.176 -1.205 -2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.775 -0.636 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.780 -1.087 -6.041 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.306 -1.082 -3.574 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.196 -0.890 -8.070 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.727 -0.890 -5.604 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.672 -0.795 -7.857 1.00 0.00 H new ATOM 124 N LYS A 11 -1.084 -3.843 -2.452 1.00 0.00 N ATOM 125 CA LYS A 11 0.011 -4.190 -1.542 1.00 0.00 C ATOM 126 C LYS A 11 1.163 -3.188 -1.700 1.00 0.00 C ATOM 127 O LYS A 11 1.673 -2.978 -2.803 1.00 0.00 O ATOM 128 CB LYS A 11 0.418 -5.651 -1.831 1.00 0.00 C ATOM 129 CG LYS A 11 1.733 -6.152 -1.214 1.00 0.00 C ATOM 130 CD LYS A 11 1.796 -6.166 0.319 1.00 0.00 C ATOM 131 CE LYS A 11 3.038 -6.958 0.755 1.00 0.00 C ATOM 132 NZ LYS A 11 4.292 -6.199 0.508 1.00 0.00 N ATOM 0 H LYS A 11 -0.973 -4.293 -3.360 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.295 -4.125 -0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.386 -6.300 -1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.484 -5.775 -2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.918 -7.164 -1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.546 -5.528 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.843 -5.147 0.704 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.895 -6.621 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.962 -7.199 1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.074 -7.904 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.049 -6.858 0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.138 -5.513 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.568 -5.694 1.374 1.00 0.00 H new ATOM 146 N CYS A 12 1.560 -2.600 -0.577 1.00 0.00 N ATOM 147 CA CYS A 12 2.734 -1.743 -0.404 1.00 0.00 C ATOM 148 C CYS A 12 4.030 -2.406 -0.918 1.00 0.00 C ATOM 149 O CYS A 12 4.238 -3.619 -0.785 1.00 0.00 O ATOM 150 CB CYS A 12 2.798 -1.393 1.089 1.00 0.00 C ATOM 151 SG CYS A 12 4.276 -0.427 1.549 1.00 0.00 S ATOM 0 H CYS A 12 1.040 -2.714 0.293 1.00 0.00 H new ATOM 0 HA CYS A 12 2.643 -0.838 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.906 -0.828 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.781 -2.315 1.671 1.00 0.00 H new ATOM 0 HG CYS A 12 4.240 0.730 0.957 1.00 0.00 H new ATOM 156 N SER A 13 4.910 -1.594 -1.499 1.00 0.00 N ATOM 157 CA SER A 13 6.203 -2.023 -2.054 1.00 0.00 C ATOM 158 C SER A 13 7.295 -2.199 -0.987 1.00 0.00 C ATOM 159 O SER A 13 8.384 -2.686 -1.301 1.00 0.00 O ATOM 160 CB SER A 13 6.684 -1.013 -3.106 1.00 0.00 C ATOM 161 OG SER A 13 5.718 -0.848 -4.136 1.00 0.00 O ATOM 0 H SER A 13 4.745 -0.593 -1.602 1.00 0.00 H new ATOM 0 HA SER A 13 6.034 -3.000 -2.506 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.880 -0.052 -2.630 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.626 -1.353 -3.537 1.00 0.00 H new ATOM 0 HG SER A 13 6.047 -0.199 -4.792 1.00 0.00 H new ATOM 167 N LEU A 14 7.029 -1.791 0.261 1.00 0.00 N ATOM 168 CA LEU A 14 8.022 -1.672 1.339 1.00 0.00 C ATOM 169 C LEU A 14 7.679 -2.523 2.565 1.00 0.00 C ATOM 170 O LEU A 14 8.571 -3.123 3.170 1.00 0.00 O ATOM 171 CB LEU A 14 8.113 -0.194 1.762 1.00 0.00 C ATOM 172 CG LEU A 14 8.389 0.781 0.603 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.276 2.218 1.093 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.773 0.577 -0.008 1.00 0.00 C ATOM 0 H LEU A 14 6.090 -1.527 0.558 1.00 0.00 H new ATOM 0 HA LEU A 14 8.973 -2.038 0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.179 0.091 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.903 -0.089 2.506 1.00 0.00 H new ATOM 0 HG LEU A 14 7.644 0.579 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.473 2.901 0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.271 2.393 1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.003 2.390 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.920 1.288 -0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.535 0.736 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.854 -0.439 -0.395 1.00 0.00 H new ATOM 186 N CYS A 15 6.391 -2.562 2.919 1.00 0.00 N ATOM 187 CA CYS A 15 5.861 -3.293 4.072 1.00 0.00 C ATOM 188 C CYS A 15 4.681 -4.211 3.711 1.00 0.00 C ATOM 189 O CYS A 15 4.275 -4.323 2.553 1.00 0.00 O ATOM 190 CB CYS A 15 5.555 -2.298 5.203 1.00 0.00 C ATOM 191 SG CYS A 15 4.023 -1.383 4.966 1.00 0.00 S ATOM 0 H CYS A 15 5.667 -2.071 2.395 1.00 0.00 H new ATOM 0 HA CYS A 15 6.622 -3.985 4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.502 -2.840 6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.381 -1.591 5.287 1.00 0.00 H new ATOM 0 HG CYS A 15 3.877 -1.100 3.706 1.00 0.00 H new ATOM 196 N GLU A 16 4.146 -4.907 4.711 1.00 0.00 N ATOM 197 CA GLU A 16 3.045 -5.872 4.559 1.00 0.00 C ATOM 198 C GLU A 16 1.649 -5.217 4.556 1.00 0.00 C ATOM 199 O GLU A 16 0.627 -5.906 4.573 1.00 0.00 O ATOM 200 CB GLU A 16 3.215 -6.995 5.602 1.00 0.00 C ATOM 201 CG GLU A 16 2.585 -8.331 5.186 1.00 0.00 C ATOM 202 CD GLU A 16 2.920 -9.437 6.207 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.194 -9.575 7.224 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.908 -10.184 6.001 1.00 0.00 O ATOM 0 H GLU A 16 4.469 -4.818 5.674 1.00 0.00 H new ATOM 0 HA GLU A 16 3.105 -6.321 3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.278 -7.148 5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.771 -6.673 6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.504 -8.219 5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.949 -8.618 4.200 1.00 0.00 H new ATOM 211 N TYR A 17 1.584 -3.884 4.493 1.00 0.00 N ATOM 212 CA TYR A 17 0.331 -3.155 4.309 1.00 0.00 C ATOM 213 C TYR A 17 -0.337 -3.470 2.969 1.00 0.00 C ATOM 214 O TYR A 17 0.308 -3.445 1.917 1.00 0.00 O ATOM 215 CB TYR A 17 0.624 -1.658 4.411 1.00 0.00 C ATOM 216 CG TYR A 17 -0.583 -0.754 4.194 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.944 -0.366 2.888 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.337 -0.293 5.290 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.054 0.472 2.672 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.443 0.559 5.080 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.809 0.937 3.769 1.00 0.00 C ATOM 222 OH TYR A 17 -3.877 1.753 3.554 1.00 0.00 O ATOM 0 H TYR A 17 2.403 -3.280 4.569 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.366 -3.467 5.087 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.043 -1.450 5.396 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.389 -1.401 3.678 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.364 -0.715 2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.069 -0.592 6.293 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.327 0.759 1.667 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.011 0.923 5.924 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.291 1.983 4.412 1.00 0.00 H new ATOM 232 N ALA A 18 -1.650 -3.703 2.997 1.00 0.00 N ATOM 233 CA ALA A 18 -2.461 -3.786 1.791 1.00 0.00 C ATOM 234 C ALA A 18 -3.901 -3.295 2.002 1.00 0.00 C ATOM 235 O ALA A 18 -4.447 -3.369 3.106 1.00 0.00 O ATOM 236 CB ALA A 18 -2.423 -5.211 1.233 1.00 0.00 C ATOM 0 H ALA A 18 -2.177 -3.839 3.859 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.026 -3.109 1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.032 -5.265 0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.394 -5.480 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.815 -5.904 1.977 1.00 0.00 H new ATOM 242 N THR A 19 -4.517 -2.804 0.925 1.00 0.00 N ATOM 243 CA THR A 19 -5.846 -2.172 0.927 1.00 0.00 C ATOM 244 C THR A 19 -6.627 -2.452 -0.367 1.00 0.00 C ATOM 245 O THR A 19 -6.056 -2.887 -1.371 1.00 0.00 O ATOM 246 CB THR A 19 -5.688 -0.661 1.180 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.950 -0.034 1.299 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.877 0.031 0.091 1.00 0.00 C ATOM 0 H THR A 19 -4.095 -2.834 -0.003 1.00 0.00 H new ATOM 0 HA THR A 19 -6.436 -2.610 1.732 1.00 0.00 H new ATOM 0 HB THR A 19 -5.142 -0.562 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.026 0.384 2.182 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.796 1.094 0.318 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.880 -0.408 0.046 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.374 -0.098 -0.870 1.00 0.00 H new ATOM 256 N ARG A 20 -7.946 -2.210 -0.341 1.00 0.00 N ATOM 257 CA ARG A 20 -8.900 -2.418 -1.451 1.00 0.00 C ATOM 258 C ARG A 20 -9.094 -1.207 -2.374 1.00 0.00 C ATOM 259 O ARG A 20 -9.730 -1.352 -3.418 1.00 0.00 O ATOM 260 CB ARG A 20 -10.234 -2.945 -0.883 1.00 0.00 C ATOM 261 CG ARG A 20 -10.187 -4.462 -0.626 1.00 0.00 C ATOM 262 CD ARG A 20 -10.429 -5.259 -1.919 1.00 0.00 C ATOM 263 NE ARG A 20 -10.239 -6.711 -1.726 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.687 -7.672 -2.518 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.433 -7.429 -3.560 1.00 0.00 N ATOM 266 NH2 ARG A 20 -10.382 -8.912 -2.279 1.00 0.00 N ATOM 0 H ARG A 20 -8.403 -1.846 0.495 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.460 -3.166 -2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.463 -2.426 0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.040 -2.719 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.218 -4.732 -0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.940 -4.730 0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.442 -5.071 -2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.749 -4.906 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.711 -7.001 -0.903 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.691 -6.469 -3.790 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.758 -8.199 -4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.795 -9.148 -1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.729 -9.650 -2.892 1.00 0.00 H new ATOM 280 N SER A 21 -8.510 -0.054 -2.042 1.00 0.00 N ATOM 281 CA SER A 21 -8.578 1.176 -2.852 1.00 0.00 C ATOM 282 C SER A 21 -7.192 1.787 -3.071 1.00 0.00 C ATOM 283 O SER A 21 -6.444 2.004 -2.115 1.00 0.00 O ATOM 284 CB SER A 21 -9.498 2.210 -2.188 1.00 0.00 C ATOM 285 OG SER A 21 -10.808 1.692 -1.991 1.00 0.00 O ATOM 0 H SER A 21 -7.965 0.059 -1.187 1.00 0.00 H new ATOM 0 HA SER A 21 -8.986 0.900 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.077 2.511 -1.229 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.549 3.105 -2.808 1.00 0.00 H new ATOM 0 HG SER A 21 -11.369 2.374 -1.565 1.00 0.00 H new ATOM 291 N LYS A 22 -6.846 2.117 -4.322 1.00 0.00 N ATOM 292 CA LYS A 22 -5.523 2.659 -4.692 1.00 0.00 C ATOM 293 C LYS A 22 -5.225 3.993 -3.991 1.00 0.00 C ATOM 294 O LYS A 22 -4.085 4.249 -3.610 1.00 0.00 O ATOM 295 CB LYS A 22 -5.454 2.779 -6.225 1.00 0.00 C ATOM 296 CG LYS A 22 -4.035 3.082 -6.735 1.00 0.00 C ATOM 297 CD LYS A 22 -3.973 3.298 -8.255 1.00 0.00 C ATOM 298 CE LYS A 22 -4.315 2.027 -9.044 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.215 2.253 -10.511 1.00 0.00 N ATOM 0 H LYS A 22 -7.479 2.016 -5.116 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.747 1.974 -4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.806 1.850 -6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.130 3.568 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.657 3.972 -6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.375 2.258 -6.464 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.665 4.092 -8.534 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.974 3.635 -8.530 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.639 1.223 -8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.325 1.702 -8.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.452 1.375 -11.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.878 3.003 -10.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.245 2.539 -10.753 1.00 0.00 H new ATOM 313 N SER A 23 -6.257 4.799 -3.744 1.00 0.00 N ATOM 314 CA SER A 23 -6.203 6.054 -2.980 1.00 0.00 C ATOM 315 C SER A 23 -5.772 5.866 -1.517 1.00 0.00 C ATOM 316 O SER A 23 -5.032 6.699 -0.990 1.00 0.00 O ATOM 317 CB SER A 23 -7.577 6.730 -3.033 1.00 0.00 C ATOM 318 OG SER A 23 -8.597 5.816 -2.649 1.00 0.00 O ATOM 0 H SER A 23 -7.196 4.590 -4.084 1.00 0.00 H new ATOM 0 HA SER A 23 -5.440 6.679 -3.445 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.589 7.596 -2.371 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.770 7.097 -4.041 1.00 0.00 H new ATOM 0 HG SER A 23 -9.468 6.263 -2.686 1.00 0.00 H new ATOM 324 N ASN A 24 -6.161 4.758 -0.873 1.00 0.00 N ATOM 325 CA ASN A 24 -5.720 4.413 0.482 1.00 0.00 C ATOM 326 C ASN A 24 -4.229 4.043 0.485 1.00 0.00 C ATOM 327 O ASN A 24 -3.468 4.564 1.302 1.00 0.00 O ATOM 328 CB ASN A 24 -6.561 3.253 1.039 1.00 0.00 C ATOM 329 CG ASN A 24 -8.016 3.570 1.326 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.453 4.711 1.411 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.813 2.541 1.507 1.00 0.00 N ATOM 0 H ASN A 24 -6.795 4.072 -1.282 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.860 5.283 1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.522 2.427 0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.097 2.903 1.961 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.799 2.691 1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.445 1.592 1.435 1.00 0.00 H new ATOM 338 N LEU A 25 -3.785 3.204 -0.463 1.00 0.00 N ATOM 339 CA LEU A 25 -2.368 2.847 -0.569 1.00 0.00 C ATOM 340 C LEU A 25 -1.511 4.080 -0.873 1.00 0.00 C ATOM 341 O LEU A 25 -0.521 4.317 -0.192 1.00 0.00 O ATOM 342 CB LEU A 25 -2.130 1.718 -1.591 1.00 0.00 C ATOM 343 CG LEU A 25 -0.636 1.354 -1.701 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.003 0.985 -0.359 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.375 0.211 -2.674 1.00 0.00 C ATOM 0 H LEU A 25 -4.384 2.764 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.057 2.459 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.699 0.836 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.502 2.027 -2.568 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.175 2.268 -2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.054 0.740 -0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.077 1.829 0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.512 0.123 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.694 -0.000 -2.709 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.910 -0.679 -2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.722 0.493 -3.668 1.00 0.00 H new ATOM 357 N LYS A 26 -1.923 4.914 -1.826 1.00 0.00 N ATOM 358 CA LYS A 26 -1.259 6.191 -2.153 1.00 0.00 C ATOM 359 C LYS A 26 -1.037 7.062 -0.909 1.00 0.00 C ATOM 360 O LYS A 26 0.027 7.666 -0.762 1.00 0.00 O ATOM 361 CB LYS A 26 -2.094 6.899 -3.238 1.00 0.00 C ATOM 362 CG LYS A 26 -1.546 8.254 -3.728 1.00 0.00 C ATOM 363 CD LYS A 26 -1.975 9.505 -2.936 1.00 0.00 C ATOM 364 CE LYS A 26 -3.500 9.699 -2.906 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.876 10.993 -2.277 1.00 0.00 N ATOM 0 H LYS A 26 -2.740 4.726 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.258 6.000 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.181 6.232 -4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.101 7.054 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.457 8.203 -3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.850 8.388 -4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.603 9.427 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.510 10.386 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.892 9.661 -3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.961 8.879 -2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.911 11.090 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.523 11.019 -1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.457 11.776 -2.817 1.00 0.00 H new ATOM 379 N ALA A 27 -1.996 7.084 0.016 1.00 0.00 N ATOM 380 CA ALA A 27 -1.888 7.819 1.277 1.00 0.00 C ATOM 381 C ALA A 27 -0.909 7.146 2.260 1.00 0.00 C ATOM 382 O ALA A 27 -0.116 7.823 2.911 1.00 0.00 O ATOM 383 CB ALA A 27 -3.290 7.956 1.878 1.00 0.00 C ATOM 0 H ALA A 27 -2.880 6.586 -0.090 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.475 8.809 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.230 8.502 2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.932 8.499 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.707 6.965 2.059 1.00 0.00 H new ATOM 389 N HIS A 28 -0.903 5.811 2.314 1.00 0.00 N ATOM 390 CA HIS A 28 0.055 5.018 3.086 1.00 0.00 C ATOM 391 C HIS A 28 1.505 5.181 2.579 1.00 0.00 C ATOM 392 O HIS A 28 2.425 5.353 3.379 1.00 0.00 O ATOM 393 CB HIS A 28 -0.417 3.562 3.074 1.00 0.00 C ATOM 394 CG HIS A 28 0.610 2.620 3.628 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.793 2.307 4.950 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.583 1.983 2.910 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.846 1.487 5.043 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.378 1.258 3.817 1.00 0.00 N ATOM 0 H HIS A 28 -1.581 5.239 1.810 1.00 0.00 H new ATOM 0 HA HIS A 28 0.084 5.380 4.114 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.335 3.476 3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.659 3.270 2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.718 2.028 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.220 1.067 5.965 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.188 0.679 3.597 1.00 0.00 H new ATOM 406 N MET A 29 1.732 5.207 1.262 1.00 0.00 N ATOM 407 CA MET A 29 3.060 5.425 0.665 1.00 0.00 C ATOM 408 C MET A 29 3.620 6.827 0.956 1.00 0.00 C ATOM 409 O MET A 29 4.831 7.000 1.084 1.00 0.00 O ATOM 410 CB MET A 29 3.013 5.156 -0.849 1.00 0.00 C ATOM 411 CG MET A 29 2.583 3.722 -1.196 1.00 0.00 C ATOM 412 SD MET A 29 3.449 2.381 -0.349 1.00 0.00 S ATOM 413 CE MET A 29 5.104 2.571 -1.035 1.00 0.00 C ATOM 0 H MET A 29 0.994 5.076 0.571 1.00 0.00 H new ATOM 0 HA MET A 29 3.744 4.717 1.133 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.322 5.858 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.998 5.347 -1.276 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.518 3.626 -0.983 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.707 3.581 -2.270 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.694 1.682 -0.813 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.037 2.701 -2.115 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.583 3.445 -0.593 1.00 0.00 H new ATOM 423 N ASN A 30 2.747 7.817 1.168 1.00 0.00 N ATOM 424 CA ASN A 30 3.137 9.151 1.638 1.00 0.00 C ATOM 425 C ASN A 30 3.610 9.163 3.111 1.00 0.00 C ATOM 426 O ASN A 30 4.378 10.051 3.482 1.00 0.00 O ATOM 427 CB ASN A 30 1.995 10.155 1.377 1.00 0.00 C ATOM 428 CG ASN A 30 2.055 10.741 -0.025 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.613 11.806 -0.251 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.508 10.075 -1.016 1.00 0.00 N ATOM 0 H ASN A 30 1.743 7.715 1.017 1.00 0.00 H new ATOM 0 HA ASN A 30 4.008 9.463 1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.036 9.657 1.520 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.048 10.961 2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.550 10.447 -1.965 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.041 9.186 -0.837 1.00 0.00 H new