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 148:sc= 1.88 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= 1.37 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.089 K(o=3.3,f=-0.85) USER MOD Set 1.5: A 29 MET CE :methyl 125:sc= -0.0244 (180deg=0) USER MOD Set 2.1: A 19 THR OG1 : rot 70:sc= 0.517 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.612 K(o=1.1,f=0.47) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.94 (180deg=1.89) 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= 0.00126 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.909 -6.075 -3.150 1.00 0.00 N ATOM 91 CA PRO A 9 -5.372 -5.690 -4.460 1.00 0.00 C ATOM 92 C PRO A 9 -4.147 -4.766 -4.412 1.00 0.00 C ATOM 93 O PRO A 9 -3.226 -4.945 -5.211 1.00 0.00 O ATOM 94 CB PRO A 9 -6.539 -5.030 -5.208 1.00 0.00 C ATOM 95 CG PRO A 9 -7.407 -4.497 -4.076 1.00 0.00 C ATOM 96 CD PRO A 9 -7.267 -5.580 -3.015 1.00 0.00 C ATOM 0 HA PRO A 9 -4.993 -6.579 -4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.197 -4.231 -5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.078 -5.746 -5.829 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.056 -3.529 -3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.443 -4.365 -4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.442 -5.178 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.994 -6.378 -3.169 1.00 0.00 H new ATOM 104 N PHE A 10 -4.103 -3.795 -3.489 1.00 0.00 N ATOM 105 CA PHE A 10 -3.031 -2.800 -3.415 1.00 0.00 C ATOM 106 C PHE A 10 -2.141 -3.067 -2.216 1.00 0.00 C ATOM 107 O PHE A 10 -2.363 -2.562 -1.116 1.00 0.00 O ATOM 108 CB PHE A 10 -3.616 -1.386 -3.469 1.00 0.00 C ATOM 109 CG PHE A 10 -4.479 -1.176 -4.692 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.866 -1.063 -5.952 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.880 -1.217 -4.593 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.652 -1.004 -7.113 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.668 -1.163 -5.756 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.054 -1.053 -7.017 1.00 0.00 C ATOM 0 H PHE A 10 -4.816 -3.680 -2.769 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.380 -2.884 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.208 -1.204 -2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.805 -0.658 -3.468 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.789 -1.022 -6.027 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.351 -1.290 -3.624 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.180 -0.921 -8.081 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.745 -1.206 -5.681 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.659 -1.006 -7.910 1.00 0.00 H new ATOM 124 N LYS A 11 -1.116 -3.872 -2.486 1.00 0.00 N ATOM 125 CA LYS A 11 -0.006 -4.225 -1.600 1.00 0.00 C ATOM 126 C LYS A 11 1.108 -3.180 -1.717 1.00 0.00 C ATOM 127 O LYS A 11 1.635 -2.942 -2.808 1.00 0.00 O ATOM 128 CB LYS A 11 0.466 -5.647 -1.967 1.00 0.00 C ATOM 129 CG LYS A 11 1.683 -6.185 -1.195 1.00 0.00 C ATOM 130 CD LYS A 11 1.482 -6.224 0.323 1.00 0.00 C ATOM 131 CE LYS A 11 2.473 -7.167 1.007 1.00 0.00 C ATOM 132 NZ LYS A 11 3.874 -6.684 0.941 1.00 0.00 N ATOM 0 H LYS A 11 -1.032 -4.328 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.318 -4.227 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.367 -6.333 -1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.702 -5.665 -3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.910 -7.191 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.549 -5.564 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.597 -5.219 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.464 -6.544 0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.186 -7.291 2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.411 -8.150 0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.481 -7.299 1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.202 -6.704 -0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.923 -5.710 1.303 1.00 0.00 H new ATOM 146 N CYS A 12 1.461 -2.585 -0.584 1.00 0.00 N ATOM 147 CA CYS A 12 2.628 -1.723 -0.406 1.00 0.00 C ATOM 148 C CYS A 12 3.909 -2.435 -0.889 1.00 0.00 C ATOM 149 O CYS A 12 4.142 -3.613 -0.599 1.00 0.00 O ATOM 150 CB CYS A 12 2.673 -1.347 1.083 1.00 0.00 C ATOM 151 SG CYS A 12 4.042 -0.220 1.487 1.00 0.00 S ATOM 0 H CYS A 12 0.920 -2.693 0.274 1.00 0.00 H new ATOM 0 HA CYS A 12 2.559 -0.816 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.729 -0.879 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.768 -2.255 1.679 1.00 0.00 H new ATOM 0 HG CYS A 12 3.682 0.570 2.454 1.00 0.00 H new ATOM 156 N SER A 13 4.742 -1.716 -1.644 1.00 0.00 N ATOM 157 CA SER A 13 6.027 -2.215 -2.160 1.00 0.00 C ATOM 158 C SER A 13 7.153 -2.184 -1.112 1.00 0.00 C ATOM 159 O SER A 13 8.266 -2.645 -1.383 1.00 0.00 O ATOM 160 CB SER A 13 6.425 -1.425 -3.413 1.00 0.00 C ATOM 161 OG SER A 13 6.504 -0.036 -3.140 1.00 0.00 O ATOM 0 H SER A 13 4.543 -0.755 -1.921 1.00 0.00 H new ATOM 0 HA SER A 13 5.885 -3.264 -2.418 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.387 -1.781 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.696 -1.602 -4.204 1.00 0.00 H new ATOM 0 HG SER A 13 6.761 0.443 -3.955 1.00 0.00 H new ATOM 167 N LEU A 14 6.870 -1.649 0.080 1.00 0.00 N ATOM 168 CA LEU A 14 7.847 -1.338 1.130 1.00 0.00 C ATOM 169 C LEU A 14 7.609 -2.166 2.399 1.00 0.00 C ATOM 170 O LEU A 14 8.565 -2.605 3.041 1.00 0.00 O ATOM 171 CB LEU A 14 7.742 0.161 1.462 1.00 0.00 C ATOM 172 CG LEU A 14 7.844 1.089 0.232 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.497 2.525 0.597 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.246 1.061 -0.380 1.00 0.00 C ATOM 0 H LEU A 14 5.916 -1.411 0.351 1.00 0.00 H new ATOM 0 HA LEU A 14 8.843 -1.587 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.792 0.345 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.531 0.422 2.167 1.00 0.00 H new ATOM 0 HG LEU A 14 7.128 0.716 -0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.578 3.155 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.478 2.567 0.981 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.187 2.883 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.280 1.726 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.973 1.392 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.485 0.045 -0.695 1.00 0.00 H new ATOM 186 N CYS A 15 6.333 -2.372 2.739 1.00 0.00 N ATOM 187 CA CYS A 15 5.885 -3.147 3.895 1.00 0.00 C ATOM 188 C CYS A 15 4.742 -4.125 3.570 1.00 0.00 C ATOM 189 O CYS A 15 4.360 -4.327 2.415 1.00 0.00 O ATOM 190 CB CYS A 15 5.566 -2.178 5.041 1.00 0.00 C ATOM 191 SG CYS A 15 3.966 -1.377 4.852 1.00 0.00 S ATOM 0 H CYS A 15 5.558 -1.990 2.197 1.00 0.00 H new ATOM 0 HA CYS A 15 6.692 -3.806 4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.586 -2.721 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.344 -1.417 5.094 1.00 0.00 H new ATOM 0 HG CYS A 15 3.851 -0.918 3.641 1.00 0.00 H new ATOM 196 N GLU A 16 4.214 -4.772 4.606 1.00 0.00 N ATOM 197 CA GLU A 16 3.146 -5.770 4.507 1.00 0.00 C ATOM 198 C GLU A 16 1.726 -5.175 4.526 1.00 0.00 C ATOM 199 O GLU A 16 0.739 -5.913 4.559 1.00 0.00 O ATOM 200 CB GLU A 16 3.376 -6.856 5.575 1.00 0.00 C ATOM 201 CG GLU A 16 3.128 -8.276 5.046 1.00 0.00 C ATOM 202 CD GLU A 16 4.333 -8.795 4.237 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.553 -8.325 3.094 1.00 0.00 O ATOM 204 OE2 GLU A 16 5.071 -9.672 4.750 1.00 0.00 O ATOM 0 H GLU A 16 4.524 -4.614 5.565 1.00 0.00 H new ATOM 0 HA GLU A 16 3.202 -6.232 3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.399 -6.785 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.717 -6.670 6.423 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.933 -8.948 5.882 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.237 -8.281 4.418 1.00 0.00 H new ATOM 211 N TYR A 17 1.610 -3.846 4.463 1.00 0.00 N ATOM 212 CA TYR A 17 0.329 -3.152 4.309 1.00 0.00 C ATOM 213 C TYR A 17 -0.357 -3.479 2.979 1.00 0.00 C ATOM 214 O TYR A 17 0.276 -3.455 1.921 1.00 0.00 O ATOM 215 CB TYR A 17 0.575 -1.647 4.407 1.00 0.00 C ATOM 216 CG TYR A 17 -0.653 -0.767 4.207 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.028 -0.358 2.910 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.402 -0.329 5.317 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.134 0.495 2.720 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.506 0.527 5.133 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.874 0.939 3.832 1.00 0.00 C ATOM 222 OH TYR A 17 -3.929 1.776 3.644 1.00 0.00 O ATOM 0 H TYR A 17 2.410 -3.216 4.518 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.338 -3.490 5.102 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.001 -1.429 5.386 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.324 -1.370 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.463 -0.701 2.056 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.129 -0.650 6.311 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.413 0.807 1.724 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.072 0.869 5.987 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.336 1.989 4.510 1.00 0.00 H new ATOM 232 N ALA A 18 -1.670 -3.710 3.015 1.00 0.00 N ATOM 233 CA ALA A 18 -2.482 -3.811 1.808 1.00 0.00 C ATOM 234 C ALA A 18 -3.915 -3.298 2.006 1.00 0.00 C ATOM 235 O ALA A 18 -4.479 -3.396 3.099 1.00 0.00 O ATOM 236 CB ALA A 18 -2.455 -5.254 1.293 1.00 0.00 C ATOM 0 H ALA A 18 -2.196 -3.832 3.880 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.045 -3.157 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.062 -5.330 0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.428 -5.540 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.856 -5.920 2.057 1.00 0.00 H new ATOM 242 N THR A 19 -4.512 -2.782 0.933 1.00 0.00 N ATOM 243 CA THR A 19 -5.847 -2.156 0.932 1.00 0.00 C ATOM 244 C THR A 19 -6.634 -2.455 -0.355 1.00 0.00 C ATOM 245 O THR A 19 -6.068 -2.899 -1.357 1.00 0.00 O ATOM 246 CB THR A 19 -5.705 -0.643 1.177 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.977 -0.042 1.325 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.946 0.069 0.070 1.00 0.00 C ATOM 0 H THR A 19 -4.074 -2.784 0.012 1.00 0.00 H new ATOM 0 HA THR A 19 -6.429 -2.592 1.744 1.00 0.00 H new ATOM 0 HB THR A 19 -5.128 -0.538 2.096 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.377 -0.327 2.173 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.879 1.132 0.300 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.942 -0.349 -0.010 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.471 -0.065 -0.876 1.00 0.00 H new ATOM 256 N ARG A 20 -7.952 -2.213 -0.322 1.00 0.00 N ATOM 257 CA ARG A 20 -8.904 -2.385 -1.438 1.00 0.00 C ATOM 258 C ARG A 20 -8.996 -1.176 -2.384 1.00 0.00 C ATOM 259 O ARG A 20 -9.583 -1.309 -3.457 1.00 0.00 O ATOM 260 CB ARG A 20 -10.287 -2.764 -0.869 1.00 0.00 C ATOM 261 CG ARG A 20 -10.352 -4.217 -0.357 1.00 0.00 C ATOM 262 CD ARG A 20 -10.469 -5.261 -1.483 1.00 0.00 C ATOM 263 NE ARG A 20 -11.785 -5.219 -2.155 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.896 -5.835 -1.786 1.00 0.00 C ATOM 265 NH1 ARG A 20 -12.964 -6.582 -0.720 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.982 -5.706 -2.493 1.00 0.00 N ATOM 0 H ARG A 20 -8.410 -1.875 0.524 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.521 -3.192 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.536 -2.086 -0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.042 -2.623 -1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.458 -4.427 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.206 -4.320 0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.683 -5.088 -2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.306 -6.257 -1.070 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.843 -4.650 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.139 -6.710 -0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.842 -7.039 -0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.978 -5.129 -3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.837 -6.182 -2.206 1.00 0.00 H new ATOM 280 N SER A 21 -8.397 -0.035 -2.030 1.00 0.00 N ATOM 281 CA SER A 21 -8.451 1.213 -2.818 1.00 0.00 C ATOM 282 C SER A 21 -7.060 1.803 -3.061 1.00 0.00 C ATOM 283 O SER A 21 -6.324 2.094 -2.115 1.00 0.00 O ATOM 284 CB SER A 21 -9.339 2.249 -2.111 1.00 0.00 C ATOM 285 OG SER A 21 -10.660 1.761 -1.932 1.00 0.00 O ATOM 0 H SER A 21 -7.850 0.055 -1.174 1.00 0.00 H new ATOM 0 HA SER A 21 -8.879 0.963 -3.789 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.908 2.500 -1.142 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.365 3.168 -2.696 1.00 0.00 H new ATOM 0 HG SER A 21 -11.201 2.441 -1.478 1.00 0.00 H new ATOM 291 N LYS A 22 -6.704 2.049 -4.330 1.00 0.00 N ATOM 292 CA LYS A 22 -5.383 2.584 -4.726 1.00 0.00 C ATOM 293 C LYS A 22 -5.091 3.972 -4.144 1.00 0.00 C ATOM 294 O LYS A 22 -3.950 4.267 -3.791 1.00 0.00 O ATOM 295 CB LYS A 22 -5.248 2.545 -6.262 1.00 0.00 C ATOM 296 CG LYS A 22 -6.161 3.525 -7.023 1.00 0.00 C ATOM 297 CD LYS A 22 -5.983 3.450 -8.548 1.00 0.00 C ATOM 298 CE LYS A 22 -6.417 2.095 -9.129 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.304 2.077 -10.611 1.00 0.00 N ATOM 0 H LYS A 22 -7.326 1.883 -5.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.618 1.939 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.212 2.758 -6.526 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.462 1.533 -6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.201 3.313 -6.773 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.953 4.541 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.563 4.245 -9.017 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.937 3.629 -8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.800 1.302 -8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.447 1.886 -8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.604 1.149 -10.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.912 2.818 -11.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.316 2.252 -10.886 1.00 0.00 H new ATOM 313 N SER A 23 -6.131 4.786 -3.960 1.00 0.00 N ATOM 314 CA SER A 23 -6.086 6.098 -3.300 1.00 0.00 C ATOM 315 C SER A 23 -5.772 6.014 -1.798 1.00 0.00 C ATOM 316 O SER A 23 -5.172 6.937 -1.244 1.00 0.00 O ATOM 317 CB SER A 23 -7.433 6.802 -3.505 1.00 0.00 C ATOM 318 OG SER A 23 -8.499 5.957 -3.093 1.00 0.00 O ATOM 0 H SER A 23 -7.069 4.542 -4.279 1.00 0.00 H new ATOM 0 HA SER A 23 -5.272 6.662 -3.756 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.456 7.731 -2.936 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.556 7.068 -4.555 1.00 0.00 H new ATOM 0 HG SER A 23 -9.353 6.419 -3.227 1.00 0.00 H new ATOM 324 N ASN A 24 -6.112 4.899 -1.144 1.00 0.00 N ATOM 325 CA ASN A 24 -5.778 4.640 0.256 1.00 0.00 C ATOM 326 C ASN A 24 -4.334 4.124 0.395 1.00 0.00 C ATOM 327 O ASN A 24 -3.596 4.599 1.258 1.00 0.00 O ATOM 328 CB ASN A 24 -6.826 3.682 0.841 1.00 0.00 C ATOM 329 CG ASN A 24 -6.775 3.602 2.359 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.537 4.573 3.065 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.049 2.445 2.910 1.00 0.00 N ATOM 0 H ASN A 24 -6.635 4.140 -1.581 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.810 5.565 0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.820 4.007 0.533 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.673 2.686 0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.064 2.355 3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.248 1.635 2.323 1.00 0.00 H new ATOM 338 N LEU A 25 -3.873 3.245 -0.511 1.00 0.00 N ATOM 339 CA LEU A 25 -2.456 2.867 -0.565 1.00 0.00 C ATOM 340 C LEU A 25 -1.562 4.078 -0.837 1.00 0.00 C ATOM 341 O LEU A 25 -0.582 4.277 -0.134 1.00 0.00 O ATOM 342 CB LEU A 25 -2.183 1.747 -1.589 1.00 0.00 C ATOM 343 CG LEU A 25 -0.688 1.392 -1.695 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.067 1.036 -0.343 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.427 0.240 -2.657 1.00 0.00 C ATOM 0 H LEU A 25 -4.458 2.787 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.206 2.472 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.745 0.857 -1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.549 2.058 -2.568 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.218 2.298 -2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.987 0.795 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.161 1.884 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.585 0.175 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.642 0.032 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.958 -0.648 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.778 0.511 -3.653 1.00 0.00 H new ATOM 357 N LYS A 26 -1.918 4.924 -1.801 1.00 0.00 N ATOM 358 CA LYS A 26 -1.224 6.197 -2.087 1.00 0.00 C ATOM 359 C LYS A 26 -0.996 7.025 -0.809 1.00 0.00 C ATOM 360 O LYS A 26 0.100 7.526 -0.562 1.00 0.00 O ATOM 361 CB LYS A 26 -2.083 6.980 -3.092 1.00 0.00 C ATOM 362 CG LYS A 26 -1.501 8.343 -3.503 1.00 0.00 C ATOM 363 CD LYS A 26 -2.590 9.244 -4.100 1.00 0.00 C ATOM 364 CE LYS A 26 -3.497 9.846 -3.014 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.480 10.800 -3.593 1.00 0.00 N ATOM 0 H LYS A 26 -2.709 4.750 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.237 5.989 -2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.218 6.372 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.072 7.136 -2.661 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.056 8.830 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.703 8.198 -4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.124 10.048 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.195 8.667 -4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.026 9.046 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.886 10.358 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.076 11.188 -2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.974 11.576 -4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.079 10.305 -4.284 1.00 0.00 H new ATOM 379 N ALA A 27 -2.028 7.106 0.030 1.00 0.00 N ATOM 380 CA ALA A 27 -2.000 7.828 1.305 1.00 0.00 C ATOM 381 C ALA A 27 -1.114 7.145 2.363 1.00 0.00 C ATOM 382 O ALA A 27 -0.476 7.821 3.169 1.00 0.00 O ATOM 383 CB ALA A 27 -3.435 7.976 1.815 1.00 0.00 C ATOM 0 H ALA A 27 -2.927 6.663 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.555 8.807 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.430 8.512 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.024 8.533 1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.874 6.989 1.958 1.00 0.00 H new ATOM 389 N HIS A 28 -1.028 5.813 2.335 1.00 0.00 N ATOM 390 CA HIS A 28 -0.093 5.027 3.141 1.00 0.00 C ATOM 391 C HIS A 28 1.363 5.157 2.645 1.00 0.00 C ATOM 392 O HIS A 28 2.283 5.289 3.451 1.00 0.00 O ATOM 393 CB HIS A 28 -0.579 3.575 3.162 1.00 0.00 C ATOM 394 CG HIS A 28 0.446 2.636 3.729 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.646 2.357 5.058 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.416 1.984 3.020 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.711 1.549 5.158 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.230 1.296 3.933 1.00 0.00 N ATOM 0 H HIS A 28 -1.621 5.238 1.737 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.078 5.415 4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.493 3.509 3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.831 3.264 2.148 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.083 2.704 5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.535 1.996 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.100 1.155 6.085 1.00 0.00 H new ATOM 406 N MET A 29 1.594 5.179 1.329 1.00 0.00 N ATOM 407 CA MET A 29 2.926 5.317 0.719 1.00 0.00 C ATOM 408 C MET A 29 3.575 6.666 1.073 1.00 0.00 C ATOM 409 O MET A 29 4.787 6.737 1.276 1.00 0.00 O ATOM 410 CB MET A 29 2.836 5.147 -0.806 1.00 0.00 C ATOM 411 CG MET A 29 2.218 3.813 -1.262 1.00 0.00 C ATOM 412 SD MET A 29 3.228 2.765 -2.339 1.00 0.00 S ATOM 413 CE MET A 29 4.457 2.278 -1.118 1.00 0.00 C ATOM 0 H MET A 29 0.846 5.100 0.640 1.00 0.00 H new ATOM 0 HA MET A 29 3.560 4.530 1.126 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.245 5.966 -1.216 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.837 5.233 -1.229 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.961 3.237 -0.373 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.285 4.032 -1.781 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.513 1.190 -1.071 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.430 2.679 -1.401 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.174 2.669 -0.141 1.00 0.00 H new ATOM 423 N ASN A 30 2.766 7.717 1.253 1.00 0.00 N ATOM 424 CA ASN A 30 3.214 9.023 1.750 1.00 0.00 C ATOM 425 C ASN A 30 3.788 8.963 3.184 1.00 0.00 C ATOM 426 O ASN A 30 4.671 9.754 3.521 1.00 0.00 O ATOM 427 CB ASN A 30 2.034 10.014 1.656 1.00 0.00 C ATOM 428 CG ASN A 30 1.677 10.434 0.235 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.378 10.180 -0.735 1.00 0.00 O ATOM 430 ND2 ASN A 30 0.574 11.130 0.072 1.00 0.00 N ATOM 0 H ASN A 30 1.766 7.683 1.054 1.00 0.00 H new ATOM 0 HA ASN A 30 4.040 9.362 1.125 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.157 9.561 2.119 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.276 10.905 2.235 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.308 11.454 -0.858 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.016 11.346 0.875 1.00 0.00 H new