USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 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 146:sc= 1.93 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 15 CYS SG : rot -49:sc= 1.41 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.207 K(o=3.3,f=-1.4) USER MOD Set 1.5: A 29 MET CE :methyl 154:sc= -0.244 (180deg=-0.163) USER MOD Set 2.1: A 19 THR OG1 : rot 110:sc= 0.113 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.13 K(o=0.24,f=-0.38) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= 1.21 (180deg=1.11) 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= 0.00449 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.893 -5.998 -3.482 1.00 0.00 N ATOM 91 CA PRO A 9 -5.301 -5.551 -4.742 1.00 0.00 C ATOM 92 C PRO A 9 -4.029 -4.702 -4.575 1.00 0.00 C ATOM 93 O PRO A 9 -3.071 -4.888 -5.329 1.00 0.00 O ATOM 94 CB PRO A 9 -6.400 -4.747 -5.445 1.00 0.00 C ATOM 95 CG PRO A 9 -7.196 -4.180 -4.275 1.00 0.00 C ATOM 96 CD PRO A 9 -7.156 -5.324 -3.279 1.00 0.00 C ATOM 0 HA PRO A 9 -4.970 -6.416 -5.316 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.986 -3.959 -6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.016 -5.377 -6.087 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.741 -3.274 -3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.216 -3.925 -4.562 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.238 -4.953 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.991 -6.007 -3.438 1.00 0.00 H new ATOM 104 N PHE A 10 -4.003 -3.774 -3.608 1.00 0.00 N ATOM 105 CA PHE A 10 -2.940 -2.776 -3.455 1.00 0.00 C ATOM 106 C PHE A 10 -2.128 -3.061 -2.201 1.00 0.00 C ATOM 107 O PHE A 10 -2.430 -2.591 -1.104 1.00 0.00 O ATOM 108 CB PHE A 10 -3.527 -1.361 -3.514 1.00 0.00 C ATOM 109 CG PHE A 10 -4.354 -1.112 -4.757 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.718 -1.042 -6.009 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.757 -1.031 -4.679 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.482 -0.915 -7.181 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.523 -0.920 -5.852 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.886 -0.862 -7.106 1.00 0.00 C ATOM 0 H PHE A 10 -4.733 -3.696 -2.900 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.239 -2.843 -4.287 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.147 -1.194 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.715 -0.635 -3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.641 -1.086 -6.070 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.246 -1.054 -3.716 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.991 -0.858 -8.141 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.601 -0.879 -5.791 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.474 -0.777 -8.008 1.00 0.00 H new ATOM 124 N LYS A 11 -1.080 -3.855 -2.414 1.00 0.00 N ATOM 125 CA LYS A 11 -0.064 -4.265 -1.443 1.00 0.00 C ATOM 126 C LYS A 11 1.151 -3.334 -1.581 1.00 0.00 C ATOM 127 O LYS A 11 1.739 -3.226 -2.659 1.00 0.00 O ATOM 128 CB LYS A 11 0.234 -5.761 -1.693 1.00 0.00 C ATOM 129 CG LYS A 11 0.989 -6.530 -0.594 1.00 0.00 C ATOM 130 CD LYS A 11 2.397 -5.995 -0.331 1.00 0.00 C ATOM 131 CE LYS A 11 3.271 -7.008 0.412 1.00 0.00 C ATOM 132 NZ LYS A 11 4.625 -6.442 0.640 1.00 0.00 N ATOM 0 H LYS A 11 -0.905 -4.258 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.392 -4.172 -0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.715 -6.268 -1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.811 -5.839 -2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.413 -6.485 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.055 -7.580 -0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.869 -5.737 -1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.332 -5.077 0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.811 -7.267 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.346 -7.929 -0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.297 -7.214 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.927 -5.914 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.600 -5.801 1.459 1.00 0.00 H new ATOM 146 N CYS A 12 1.498 -2.664 -0.486 1.00 0.00 N ATOM 147 CA CYS A 12 2.657 -1.778 -0.330 1.00 0.00 C ATOM 148 C CYS A 12 3.966 -2.432 -0.821 1.00 0.00 C ATOM 149 O CYS A 12 4.285 -3.579 -0.495 1.00 0.00 O ATOM 150 CB CYS A 12 2.706 -1.395 1.156 1.00 0.00 C ATOM 151 SG CYS A 12 4.093 -0.295 1.564 1.00 0.00 S ATOM 0 H CYS A 12 0.947 -2.726 0.370 1.00 0.00 H new ATOM 0 HA CYS A 12 2.554 -0.888 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.771 -0.907 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.781 -2.302 1.756 1.00 0.00 H new ATOM 0 HG CYS A 12 3.733 0.526 2.506 1.00 0.00 H new ATOM 156 N SER A 13 4.751 -1.693 -1.606 1.00 0.00 N ATOM 157 CA SER A 13 6.044 -2.155 -2.137 1.00 0.00 C ATOM 158 C SER A 13 7.172 -2.161 -1.089 1.00 0.00 C ATOM 159 O SER A 13 8.295 -2.574 -1.391 1.00 0.00 O ATOM 160 CB SER A 13 6.431 -1.320 -3.363 1.00 0.00 C ATOM 161 OG SER A 13 6.491 0.063 -3.043 1.00 0.00 O ATOM 0 H SER A 13 4.509 -0.746 -1.897 1.00 0.00 H new ATOM 0 HA SER A 13 5.914 -3.196 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.398 -1.651 -3.741 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.705 -1.481 -4.160 1.00 0.00 H new ATOM 0 HG SER A 13 6.741 0.573 -3.842 1.00 0.00 H new ATOM 167 N LEU A 14 6.881 -1.719 0.142 1.00 0.00 N ATOM 168 CA LEU A 14 7.859 -1.448 1.204 1.00 0.00 C ATOM 169 C LEU A 14 7.605 -2.287 2.464 1.00 0.00 C ATOM 170 O LEU A 14 8.556 -2.748 3.100 1.00 0.00 O ATOM 171 CB LEU A 14 7.792 0.052 1.552 1.00 0.00 C ATOM 172 CG LEU A 14 7.930 0.992 0.336 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.590 2.428 0.711 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.339 0.948 -0.251 1.00 0.00 C ATOM 0 H LEU A 14 5.922 -1.534 0.436 1.00 0.00 H new ATOM 0 HA LEU A 14 8.848 -1.722 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.843 0.256 2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.582 0.283 2.267 1.00 0.00 H new ATOM 0 HG LEU A 14 7.224 0.639 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.696 3.068 -0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.563 2.476 1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.267 2.770 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.398 1.622 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.059 1.258 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.567 -0.068 -0.574 1.00 0.00 H new ATOM 186 N CYS A 15 6.328 -2.477 2.808 1.00 0.00 N ATOM 187 CA CYS A 15 5.874 -3.216 3.993 1.00 0.00 C ATOM 188 C CYS A 15 4.712 -4.193 3.716 1.00 0.00 C ATOM 189 O CYS A 15 4.325 -4.429 2.570 1.00 0.00 O ATOM 190 CB CYS A 15 5.592 -2.205 5.115 1.00 0.00 C ATOM 191 SG CYS A 15 3.989 -1.406 4.943 1.00 0.00 S ATOM 0 H CYS A 15 5.556 -2.109 2.252 1.00 0.00 H new ATOM 0 HA CYS A 15 6.670 -3.886 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.638 -2.714 6.078 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.374 -1.445 5.119 1.00 0.00 H new ATOM 0 HG CYS A 15 3.849 -0.972 3.726 1.00 0.00 H new ATOM 196 N GLU A 16 4.179 -4.807 4.774 1.00 0.00 N ATOM 197 CA GLU A 16 3.081 -5.788 4.720 1.00 0.00 C ATOM 198 C GLU A 16 1.680 -5.148 4.729 1.00 0.00 C ATOM 199 O GLU A 16 0.665 -5.844 4.819 1.00 0.00 O ATOM 200 CB GLU A 16 3.303 -6.844 5.823 1.00 0.00 C ATOM 201 CG GLU A 16 2.664 -8.208 5.520 1.00 0.00 C ATOM 202 CD GLU A 16 3.053 -9.245 6.592 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.377 -9.321 7.648 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.036 -10.000 6.385 1.00 0.00 O ATOM 0 H GLU A 16 4.506 -4.633 5.724 1.00 0.00 H new ATOM 0 HA GLU A 16 3.107 -6.294 3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.374 -6.981 5.970 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.898 -6.465 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.579 -8.106 5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.986 -8.555 4.538 1.00 0.00 H new ATOM 211 N TYR A 17 1.601 -3.823 4.593 1.00 0.00 N ATOM 212 CA TYR A 17 0.334 -3.117 4.394 1.00 0.00 C ATOM 213 C TYR A 17 -0.329 -3.477 3.059 1.00 0.00 C ATOM 214 O TYR A 17 0.330 -3.548 2.018 1.00 0.00 O ATOM 215 CB TYR A 17 0.593 -1.614 4.464 1.00 0.00 C ATOM 216 CG TYR A 17 -0.624 -0.725 4.239 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.989 -0.348 2.930 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.371 -0.244 5.333 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.087 0.508 2.711 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.465 0.620 5.119 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.831 0.991 3.805 1.00 0.00 C ATOM 222 OH TYR A 17 -3.885 1.822 3.587 1.00 0.00 O ATOM 0 H TYR A 17 2.415 -3.209 4.618 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.355 -3.423 5.181 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.015 -1.381 5.442 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.349 -1.359 3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.422 -0.718 2.088 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.105 -0.538 6.338 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.358 0.793 1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.025 0.999 5.961 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.293 2.064 4.444 1.00 0.00 H new ATOM 232 N ALA A 18 -1.652 -3.640 3.080 1.00 0.00 N ATOM 233 CA ALA A 18 -2.459 -3.752 1.873 1.00 0.00 C ATOM 234 C ALA A 18 -3.881 -3.211 2.074 1.00 0.00 C ATOM 235 O ALA A 18 -4.431 -3.249 3.180 1.00 0.00 O ATOM 236 CB ALA A 18 -2.468 -5.205 1.388 1.00 0.00 C ATOM 0 H ALA A 18 -2.194 -3.698 3.942 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.005 -3.130 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.073 -5.283 0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.448 -5.522 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.889 -5.845 2.163 1.00 0.00 H new ATOM 242 N THR A 19 -4.493 -2.750 0.983 1.00 0.00 N ATOM 243 CA THR A 19 -5.829 -2.135 0.958 1.00 0.00 C ATOM 244 C THR A 19 -6.599 -2.466 -0.330 1.00 0.00 C ATOM 245 O THR A 19 -6.009 -2.872 -1.335 1.00 0.00 O ATOM 246 CB THR A 19 -5.693 -0.617 1.166 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.967 -0.005 1.228 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.862 0.048 0.075 1.00 0.00 C ATOM 0 H THR A 19 -4.062 -2.794 0.060 1.00 0.00 H new ATOM 0 HA THR A 19 -6.418 -2.555 1.773 1.00 0.00 H new ATOM 0 HB THR A 19 -5.172 -0.479 2.113 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.139 0.300 2.143 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.797 1.119 0.269 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.860 -0.381 0.068 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.334 -0.117 -0.894 1.00 0.00 H new ATOM 256 N ARG A 20 -7.929 -2.296 -0.299 1.00 0.00 N ATOM 257 CA ARG A 20 -8.860 -2.520 -1.423 1.00 0.00 C ATOM 258 C ARG A 20 -8.984 -1.328 -2.391 1.00 0.00 C ATOM 259 O ARG A 20 -9.551 -1.504 -3.470 1.00 0.00 O ATOM 260 CB ARG A 20 -10.237 -2.955 -0.879 1.00 0.00 C ATOM 261 CG ARG A 20 -10.266 -4.346 -0.202 1.00 0.00 C ATOM 262 CD ARG A 20 -9.994 -5.552 -1.122 1.00 0.00 C ATOM 263 NE ARG A 20 -10.945 -5.629 -2.248 1.00 0.00 N ATOM 264 CZ ARG A 20 -11.079 -6.612 -3.120 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.387 -7.716 -3.067 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.935 -6.501 -4.096 1.00 0.00 N ATOM 0 H ARG A 20 -8.409 -1.985 0.545 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.434 -3.321 -2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.578 -2.211 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.952 -2.954 -1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.528 -4.353 0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.243 -4.482 0.262 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.978 -5.486 -1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.052 -6.471 -0.538 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.570 -4.832 -2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.701 -7.853 -2.325 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.532 -8.443 -3.768 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.500 -5.656 -4.185 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.040 -7.259 -4.771 1.00 0.00 H new ATOM 280 N SER A 21 -8.428 -0.159 -2.054 1.00 0.00 N ATOM 281 CA SER A 21 -8.511 1.069 -2.870 1.00 0.00 C ATOM 282 C SER A 21 -7.148 1.740 -3.054 1.00 0.00 C ATOM 283 O SER A 21 -6.441 2.004 -2.078 1.00 0.00 O ATOM 284 CB SER A 21 -9.489 2.072 -2.242 1.00 0.00 C ATOM 285 OG SER A 21 -10.789 1.508 -2.128 1.00 0.00 O ATOM 0 H SER A 21 -7.897 -0.032 -1.192 1.00 0.00 H new ATOM 0 HA SER A 21 -8.873 0.765 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.129 2.369 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.532 2.975 -2.851 1.00 0.00 H new ATOM 0 HG SER A 21 -11.396 2.163 -1.724 1.00 0.00 H new ATOM 291 N LYS A 22 -6.778 2.078 -4.297 1.00 0.00 N ATOM 292 CA LYS A 22 -5.461 2.664 -4.625 1.00 0.00 C ATOM 293 C LYS A 22 -5.211 4.024 -3.965 1.00 0.00 C ATOM 294 O LYS A 22 -4.071 4.343 -3.636 1.00 0.00 O ATOM 295 CB LYS A 22 -5.274 2.715 -6.153 1.00 0.00 C ATOM 296 CG LYS A 22 -6.198 3.711 -6.882 1.00 0.00 C ATOM 297 CD LYS A 22 -6.196 3.520 -8.407 1.00 0.00 C ATOM 298 CE LYS A 22 -4.800 3.681 -9.024 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.843 3.583 -10.506 1.00 0.00 N ATOM 0 H LYS A 22 -7.382 1.954 -5.109 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.702 2.007 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.238 2.976 -6.370 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.444 1.718 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.215 3.596 -6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.885 4.728 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.581 2.529 -8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.874 4.243 -8.860 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.382 4.645 -8.734 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.135 2.914 -8.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.883 3.696 -10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.218 2.653 -10.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.458 4.331 -10.886 1.00 0.00 H new ATOM 313 N SER A 23 -6.272 4.786 -3.701 1.00 0.00 N ATOM 314 CA SER A 23 -6.249 6.054 -2.957 1.00 0.00 C ATOM 315 C SER A 23 -5.795 5.889 -1.500 1.00 0.00 C ATOM 316 O SER A 23 -5.065 6.740 -0.987 1.00 0.00 O ATOM 317 CB SER A 23 -7.647 6.681 -3.000 1.00 0.00 C ATOM 318 OG SER A 23 -8.630 5.735 -2.601 1.00 0.00 O ATOM 0 H SER A 23 -7.210 4.531 -4.010 1.00 0.00 H new ATOM 0 HA SER A 23 -5.517 6.703 -3.438 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.682 7.550 -2.343 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.862 7.035 -4.008 1.00 0.00 H new ATOM 0 HG SER A 23 -9.517 6.152 -2.632 1.00 0.00 H new ATOM 324 N ASN A 24 -6.152 4.775 -0.848 1.00 0.00 N ATOM 325 CA ASN A 24 -5.693 4.443 0.503 1.00 0.00 C ATOM 326 C ASN A 24 -4.199 4.080 0.495 1.00 0.00 C ATOM 327 O ASN A 24 -3.436 4.608 1.306 1.00 0.00 O ATOM 328 CB ASN A 24 -6.531 3.287 1.073 1.00 0.00 C ATOM 329 CG ASN A 24 -7.987 3.609 1.353 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.411 4.749 1.486 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.798 2.582 1.476 1.00 0.00 N ATOM 0 H ASN A 24 -6.774 4.073 -1.249 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.823 5.317 1.142 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.490 2.453 0.373 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.068 2.948 2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.785 2.734 1.683 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.440 1.633 1.364 1.00 0.00 H new ATOM 338 N LEU A 25 -3.754 3.243 -0.454 1.00 0.00 N ATOM 339 CA LEU A 25 -2.337 2.882 -0.552 1.00 0.00 C ATOM 340 C LEU A 25 -1.479 4.104 -0.879 1.00 0.00 C ATOM 341 O LEU A 25 -0.457 4.320 -0.240 1.00 0.00 O ATOM 342 CB LEU A 25 -2.094 1.741 -1.558 1.00 0.00 C ATOM 343 CG LEU A 25 -0.602 1.373 -1.670 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.034 1.019 -0.323 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.342 0.216 -2.625 1.00 0.00 C ATOM 0 H LEU A 25 -4.351 2.808 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.034 2.509 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.661 0.862 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.468 2.037 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.141 2.280 -2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.085 0.770 -0.471 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.045 1.871 0.352 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.484 0.164 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.727 0.006 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.875 -0.669 -2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.692 0.482 -3.623 1.00 0.00 H new ATOM 357 N LYS A 26 -1.917 4.947 -1.813 1.00 0.00 N ATOM 358 CA LYS A 26 -1.250 6.218 -2.154 1.00 0.00 C ATOM 359 C LYS A 26 -1.017 7.095 -0.916 1.00 0.00 C ATOM 360 O LYS A 26 0.046 7.704 -0.780 1.00 0.00 O ATOM 361 CB LYS A 26 -2.088 6.923 -3.239 1.00 0.00 C ATOM 362 CG LYS A 26 -1.538 8.277 -3.737 1.00 0.00 C ATOM 363 CD LYS A 26 -1.968 9.531 -2.949 1.00 0.00 C ATOM 364 CE LYS A 26 -3.493 9.729 -2.932 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.870 11.025 -2.307 1.00 0.00 N ATOM 0 H LYS A 26 -2.756 4.771 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.253 6.021 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.180 6.253 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.093 7.082 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.449 8.226 -3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.842 8.407 -4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.605 9.453 -1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.497 10.410 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.877 9.691 -3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.961 8.911 -2.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.905 11.125 -2.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.525 11.051 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.444 11.807 -2.845 1.00 0.00 H new ATOM 379 N ALA A 27 -1.967 7.117 0.018 1.00 0.00 N ATOM 380 CA ALA A 27 -1.848 7.857 1.276 1.00 0.00 C ATOM 381 C ALA A 27 -0.868 7.178 2.253 1.00 0.00 C ATOM 382 O ALA A 27 -0.059 7.849 2.893 1.00 0.00 O ATOM 383 CB ALA A 27 -3.247 8.007 1.882 1.00 0.00 C ATOM 0 H ALA A 27 -2.851 6.617 -0.077 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.430 8.844 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.180 8.556 2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.888 8.551 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.670 7.020 2.069 1.00 0.00 H new ATOM 389 N HIS A 28 -0.876 5.844 2.314 1.00 0.00 N ATOM 390 CA HIS A 28 0.064 5.048 3.104 1.00 0.00 C ATOM 391 C HIS A 28 1.514 5.159 2.584 1.00 0.00 C ATOM 392 O HIS A 28 2.457 5.268 3.365 1.00 0.00 O ATOM 393 CB HIS A 28 -0.450 3.606 3.121 1.00 0.00 C ATOM 394 CG HIS A 28 0.540 2.653 3.717 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.716 2.390 5.054 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.496 1.963 3.029 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.751 1.549 5.178 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.275 1.260 3.962 1.00 0.00 N ATOM 0 H HIS A 28 -1.552 5.275 1.804 1.00 0.00 H new ATOM 0 HA HIS A 28 0.110 5.432 4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.380 3.561 3.688 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.683 3.294 2.103 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.157 2.769 5.818 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.629 1.959 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.117 1.156 6.115 1.00 0.00 H new ATOM 406 N MET A 29 1.708 5.209 1.264 1.00 0.00 N ATOM 407 CA MET A 29 3.016 5.389 0.614 1.00 0.00 C ATOM 408 C MET A 29 3.625 6.772 0.913 1.00 0.00 C ATOM 409 O MET A 29 4.847 6.904 0.982 1.00 0.00 O ATOM 410 CB MET A 29 2.874 5.186 -0.904 1.00 0.00 C ATOM 411 CG MET A 29 2.333 3.803 -1.310 1.00 0.00 C ATOM 412 SD MET A 29 3.455 2.685 -2.183 1.00 0.00 S ATOM 413 CE MET A 29 4.536 2.299 -0.802 1.00 0.00 C ATOM 0 H MET A 29 0.941 5.123 0.597 1.00 0.00 H new ATOM 0 HA MET A 29 3.696 4.642 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.210 5.954 -1.301 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.848 5.334 -1.371 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.992 3.298 -0.406 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.456 3.957 -1.939 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.994 1.323 -0.960 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.315 3.058 -0.727 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.956 2.282 0.121 1.00 0.00 H new ATOM 423 N ASN A 30 2.794 7.789 1.172 1.00 0.00 N ATOM 424 CA ASN A 30 3.252 9.104 1.635 1.00 0.00 C ATOM 425 C ASN A 30 3.752 9.083 3.098 1.00 0.00 C ATOM 426 O ASN A 30 4.657 9.850 3.432 1.00 0.00 O ATOM 427 CB ASN A 30 2.148 10.154 1.402 1.00 0.00 C ATOM 428 CG ASN A 30 2.193 10.732 -0.004 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.785 11.775 -0.248 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.601 10.084 -0.980 1.00 0.00 N ATOM 0 H ASN A 30 1.782 7.722 1.066 1.00 0.00 H new ATOM 0 HA ASN A 30 4.123 9.386 1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.173 9.698 1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.256 10.960 2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.637 10.451 -1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.105 9.214 -0.787 1.00 0.00 H new