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 147:sc= 1.98 USER MOD Set 1.2: A 15 CYS SG : rot -50:sc= 1.46 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.0484 K(o=3.4,f=-0.93) USER MOD Set 1.4: A 29 MET CE :methyl 152:sc= -0.067 (180deg=-0.00646) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= 1.22 (180deg=1.1) 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 19 THR OG1 : rot 140:sc= 0.0432 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= 0.00332 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.999 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.951 -6.080 -3.473 1.00 0.00 N ATOM 91 CA PRO A 9 -5.322 -5.654 -4.721 1.00 0.00 C ATOM 92 C PRO A 9 -4.031 -4.833 -4.538 1.00 0.00 C ATOM 93 O PRO A 9 -3.059 -5.064 -5.262 1.00 0.00 O ATOM 94 CB PRO A 9 -6.387 -4.826 -5.450 1.00 0.00 C ATOM 95 CG PRO A 9 -7.180 -4.220 -4.299 1.00 0.00 C ATOM 96 CD PRO A 9 -7.189 -5.352 -3.287 1.00 0.00 C ATOM 0 HA PRO A 9 -4.999 -6.532 -5.280 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.941 -4.059 -6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.013 -5.445 -6.092 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.703 -3.323 -3.903 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.188 -3.937 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.262 -4.964 -2.271 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.049 -6.004 -3.441 1.00 0.00 H new ATOM 104 N PHE A 10 -4.002 -3.879 -3.597 1.00 0.00 N ATOM 105 CA PHE A 10 -2.929 -2.888 -3.462 1.00 0.00 C ATOM 106 C PHE A 10 -2.120 -3.140 -2.199 1.00 0.00 C ATOM 107 O PHE A 10 -2.418 -2.632 -1.119 1.00 0.00 O ATOM 108 CB PHE A 10 -3.502 -1.468 -3.558 1.00 0.00 C ATOM 109 CG PHE A 10 -4.333 -1.237 -4.800 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.707 -1.221 -6.059 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.730 -1.101 -4.712 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.475 -1.095 -7.227 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.502 -0.994 -5.883 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.875 -0.989 -7.143 1.00 0.00 C ATOM 0 H PHE A 10 -4.737 -3.774 -2.897 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.227 -2.991 -4.290 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.115 -1.272 -2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.681 -0.751 -3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.633 -1.306 -6.127 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.210 -1.079 -3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.990 -1.079 -8.192 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.577 -0.916 -5.815 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.467 -0.904 -8.042 1.00 0.00 H new ATOM 124 N LYS A 11 -1.077 -3.945 -2.387 1.00 0.00 N ATOM 125 CA LYS A 11 -0.047 -4.306 -1.410 1.00 0.00 C ATOM 126 C LYS A 11 1.143 -3.348 -1.572 1.00 0.00 C ATOM 127 O LYS A 11 1.712 -3.235 -2.660 1.00 0.00 O ATOM 128 CB LYS A 11 0.286 -5.798 -1.627 1.00 0.00 C ATOM 129 CG LYS A 11 1.081 -6.517 -0.523 1.00 0.00 C ATOM 130 CD LYS A 11 2.485 -5.950 -0.313 1.00 0.00 C ATOM 131 CE LYS A 11 3.407 -6.936 0.408 1.00 0.00 C ATOM 132 NZ LYS A 11 4.750 -6.333 0.596 1.00 0.00 N ATOM 0 H LYS A 11 -0.916 -4.395 -3.288 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.372 -4.197 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.652 -6.335 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.848 -5.885 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.527 -6.451 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.159 -7.575 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.918 -5.691 -1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.420 -5.028 0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.981 -7.204 1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.491 -7.857 -0.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.439 -7.081 0.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.036 -5.843 -0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.718 -5.652 1.381 1.00 0.00 H new ATOM 146 N CYS A 12 1.490 -2.659 -0.487 1.00 0.00 N ATOM 147 CA CYS A 12 2.617 -1.733 -0.357 1.00 0.00 C ATOM 148 C CYS A 12 3.943 -2.333 -0.872 1.00 0.00 C ATOM 149 O CYS A 12 4.317 -3.466 -0.553 1.00 0.00 O ATOM 150 CB CYS A 12 2.684 -1.333 1.125 1.00 0.00 C ATOM 151 SG CYS A 12 4.050 -0.194 1.505 1.00 0.00 S ATOM 0 H CYS A 12 0.959 -2.736 0.381 1.00 0.00 H new ATOM 0 HA CYS A 12 2.463 -0.854 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.741 -0.866 1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.791 -2.232 1.732 1.00 0.00 H new ATOM 0 HG CYS A 12 3.693 0.607 2.465 1.00 0.00 H new ATOM 156 N SER A 13 4.684 -1.551 -1.659 1.00 0.00 N ATOM 157 CA SER A 13 5.982 -1.951 -2.229 1.00 0.00 C ATOM 158 C SER A 13 7.115 -1.999 -1.190 1.00 0.00 C ATOM 159 O SER A 13 8.240 -2.379 -1.521 1.00 0.00 O ATOM 160 CB SER A 13 6.374 -0.996 -3.365 1.00 0.00 C ATOM 161 OG SER A 13 5.354 -0.933 -4.353 1.00 0.00 O ATOM 0 H SER A 13 4.400 -0.608 -1.925 1.00 0.00 H new ATOM 0 HA SER A 13 5.852 -2.965 -2.608 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.556 -0.000 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.306 -1.330 -3.820 1.00 0.00 H new ATOM 0 HG SER A 13 5.626 -0.317 -5.065 1.00 0.00 H new ATOM 167 N LEU A 14 6.836 -1.594 0.056 1.00 0.00 N ATOM 168 CA LEU A 14 7.827 -1.343 1.110 1.00 0.00 C ATOM 169 C LEU A 14 7.587 -2.190 2.367 1.00 0.00 C ATOM 170 O LEU A 14 8.545 -2.663 2.984 1.00 0.00 O ATOM 171 CB LEU A 14 7.770 0.156 1.468 1.00 0.00 C ATOM 172 CG LEU A 14 7.887 1.105 0.257 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.569 2.542 0.652 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.280 1.054 -0.367 1.00 0.00 C ATOM 0 H LEU A 14 5.880 -1.426 0.369 1.00 0.00 H new ATOM 0 HA LEU A 14 8.810 -1.625 0.733 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.831 0.359 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.574 0.381 2.169 1.00 0.00 H new ATOM 0 HG LEU A 14 7.160 0.764 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.660 3.188 -0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.552 2.596 1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.268 2.871 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.323 1.735 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.022 1.351 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.490 0.039 -0.705 1.00 0.00 H new ATOM 186 N CYS A 15 6.314 -2.376 2.732 1.00 0.00 N ATOM 187 CA CYS A 15 5.879 -3.116 3.923 1.00 0.00 C ATOM 188 C CYS A 15 4.720 -4.100 3.665 1.00 0.00 C ATOM 189 O CYS A 15 4.321 -4.342 2.525 1.00 0.00 O ATOM 190 CB CYS A 15 5.603 -2.106 5.046 1.00 0.00 C ATOM 191 SG CYS A 15 3.996 -1.317 4.881 1.00 0.00 S ATOM 0 H CYS A 15 5.533 -2.005 2.191 1.00 0.00 H new ATOM 0 HA CYS A 15 6.684 -3.780 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.658 -2.614 6.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.381 -1.343 5.043 1.00 0.00 H new ATOM 0 HG CYS A 15 3.857 -0.865 3.670 1.00 0.00 H new ATOM 196 N GLU A 16 4.204 -4.712 4.733 1.00 0.00 N ATOM 197 CA GLU A 16 3.111 -5.698 4.696 1.00 0.00 C ATOM 198 C GLU A 16 1.705 -5.067 4.727 1.00 0.00 C ATOM 199 O GLU A 16 0.697 -5.766 4.839 1.00 0.00 O ATOM 200 CB GLU A 16 3.355 -6.755 5.793 1.00 0.00 C ATOM 201 CG GLU A 16 2.726 -8.123 5.492 1.00 0.00 C ATOM 202 CD GLU A 16 3.135 -9.160 6.556 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.467 -9.250 7.616 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.124 -9.904 6.340 1.00 0.00 O ATOM 0 H GLU A 16 4.542 -4.533 5.678 1.00 0.00 H new ATOM 0 HA GLU A 16 3.126 -6.201 3.729 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.429 -6.882 5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.957 -6.383 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.640 -8.031 5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.041 -8.464 4.506 1.00 0.00 H new ATOM 211 N TYR A 17 1.617 -3.742 4.585 1.00 0.00 N ATOM 212 CA TYR A 17 0.342 -3.047 4.389 1.00 0.00 C ATOM 213 C TYR A 17 -0.328 -3.425 3.064 1.00 0.00 C ATOM 214 O TYR A 17 0.327 -3.515 2.021 1.00 0.00 O ATOM 215 CB TYR A 17 0.586 -1.541 4.442 1.00 0.00 C ATOM 216 CG TYR A 17 -0.645 -0.673 4.213 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.013 -0.303 2.904 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.407 -0.209 5.304 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.126 0.533 2.679 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.521 0.629 5.087 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.886 0.996 3.772 1.00 0.00 C ATOM 222 OH TYR A 17 -3.959 1.802 3.551 1.00 0.00 O ATOM 0 H TYR A 17 2.426 -3.121 4.603 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.336 -3.351 5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.010 -1.292 5.415 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.335 -1.285 3.693 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.437 -0.663 2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.137 -0.496 6.310 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.395 0.818 1.673 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.096 0.991 5.927 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.376 2.033 4.407 1.00 0.00 H new ATOM 232 N ALA A 18 -1.653 -3.578 3.091 1.00 0.00 N ATOM 233 CA ALA A 18 -2.462 -3.700 1.886 1.00 0.00 C ATOM 234 C ALA A 18 -3.883 -3.150 2.080 1.00 0.00 C ATOM 235 O ALA A 18 -4.442 -3.189 3.181 1.00 0.00 O ATOM 236 CB ALA A 18 -2.473 -5.159 1.416 1.00 0.00 C ATOM 0 H ALA A 18 -2.194 -3.620 3.955 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.009 -3.086 1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.079 -5.246 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.454 -5.479 1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.894 -5.790 2.199 1.00 0.00 H new ATOM 242 N THR A 19 -4.491 -2.700 0.982 1.00 0.00 N ATOM 243 CA THR A 19 -5.840 -2.111 0.932 1.00 0.00 C ATOM 244 C THR A 19 -6.604 -2.518 -0.338 1.00 0.00 C ATOM 245 O THR A 19 -6.008 -2.922 -1.340 1.00 0.00 O ATOM 246 CB THR A 19 -5.743 -0.579 1.058 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.020 0.019 0.972 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.866 0.047 -0.017 1.00 0.00 C ATOM 0 H THR A 19 -4.045 -2.735 0.065 1.00 0.00 H new ATOM 0 HA THR A 19 -6.411 -2.502 1.774 1.00 0.00 H new ATOM 0 HB THR A 19 -5.294 -0.395 2.034 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.083 0.751 1.621 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.835 1.128 0.122 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.856 -0.357 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.278 -0.180 -1.000 1.00 0.00 H new ATOM 256 N ARG A 20 -7.938 -2.393 -0.297 1.00 0.00 N ATOM 257 CA ARG A 20 -8.861 -2.561 -1.437 1.00 0.00 C ATOM 258 C ARG A 20 -8.929 -1.338 -2.369 1.00 0.00 C ATOM 259 O ARG A 20 -9.470 -1.467 -3.468 1.00 0.00 O ATOM 260 CB ARG A 20 -10.261 -2.947 -0.915 1.00 0.00 C ATOM 261 CG ARG A 20 -10.354 -4.349 -0.272 1.00 0.00 C ATOM 262 CD ARG A 20 -10.102 -5.538 -1.219 1.00 0.00 C ATOM 263 NE ARG A 20 -11.022 -5.544 -2.373 1.00 0.00 N ATOM 264 CZ ARG A 20 -11.173 -6.499 -3.273 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.528 -7.631 -3.220 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.992 -6.332 -4.270 1.00 0.00 N ATOM 0 H ARG A 20 -8.428 -2.162 0.567 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.462 -3.366 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.576 -2.205 -0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.968 -2.896 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.635 -4.401 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.345 -4.462 0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.074 -5.501 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.213 -6.470 -0.665 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.608 -4.717 -2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.873 -7.809 -2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.679 -8.338 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.518 -5.463 -4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.108 -7.070 -4.964 1.00 0.00 H new ATOM 280 N SER A 21 -8.363 -0.190 -1.977 1.00 0.00 N ATOM 281 CA SER A 21 -8.457 1.077 -2.727 1.00 0.00 C ATOM 282 C SER A 21 -7.091 1.736 -2.947 1.00 0.00 C ATOM 283 O SER A 21 -6.374 2.047 -1.993 1.00 0.00 O ATOM 284 CB SER A 21 -9.387 2.052 -1.993 1.00 0.00 C ATOM 285 OG SER A 21 -10.709 1.531 -1.938 1.00 0.00 O ATOM 0 H SER A 21 -7.818 -0.110 -1.118 1.00 0.00 H new ATOM 0 HA SER A 21 -8.864 0.836 -3.709 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.016 2.227 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.390 3.015 -2.503 1.00 0.00 H new ATOM 0 HG SER A 21 -11.290 2.163 -1.466 1.00 0.00 H new ATOM 291 N LYS A 22 -6.731 2.010 -4.209 1.00 0.00 N ATOM 292 CA LYS A 22 -5.420 2.583 -4.582 1.00 0.00 C ATOM 293 C LYS A 22 -5.163 3.972 -3.989 1.00 0.00 C ATOM 294 O LYS A 22 -4.019 4.304 -3.686 1.00 0.00 O ATOM 295 CB LYS A 22 -5.253 2.567 -6.113 1.00 0.00 C ATOM 296 CG LYS A 22 -6.201 3.514 -6.874 1.00 0.00 C ATOM 297 CD LYS A 22 -6.192 3.275 -8.392 1.00 0.00 C ATOM 298 CE LYS A 22 -4.806 3.491 -9.016 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.843 3.335 -10.495 1.00 0.00 N ATOM 0 H LYS A 22 -7.342 1.841 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.655 1.946 -4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.224 2.833 -6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.412 1.550 -6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.215 3.385 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.915 4.546 -6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.524 2.257 -8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.908 3.946 -8.866 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.443 4.487 -8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.100 2.778 -8.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.891 3.487 -10.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.166 2.376 -10.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.499 4.033 -10.901 1.00 0.00 H new ATOM 313 N SER A 23 -6.220 4.748 -3.747 1.00 0.00 N ATOM 314 CA SER A 23 -6.178 6.048 -3.063 1.00 0.00 C ATOM 315 C SER A 23 -5.761 5.940 -1.589 1.00 0.00 C ATOM 316 O SER A 23 -5.045 6.813 -1.092 1.00 0.00 O ATOM 317 CB SER A 23 -7.553 6.719 -3.172 1.00 0.00 C ATOM 318 OG SER A 23 -8.575 5.827 -2.746 1.00 0.00 O ATOM 0 H SER A 23 -7.163 4.483 -4.030 1.00 0.00 H new ATOM 0 HA SER A 23 -5.416 6.651 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.573 7.623 -2.563 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.735 7.025 -4.202 1.00 0.00 H new ATOM 0 HG SER A 23 -9.447 6.269 -2.819 1.00 0.00 H new ATOM 324 N ASN A 24 -6.126 4.852 -0.901 1.00 0.00 N ATOM 325 CA ASN A 24 -5.663 4.564 0.458 1.00 0.00 C ATOM 326 C ASN A 24 -4.199 4.096 0.465 1.00 0.00 C ATOM 327 O ASN A 24 -3.430 4.552 1.310 1.00 0.00 O ATOM 328 CB ASN A 24 -6.606 3.551 1.129 1.00 0.00 C ATOM 329 CG ASN A 24 -7.933 4.178 1.524 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.934 4.079 0.829 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.985 4.862 2.646 1.00 0.00 N ATOM 0 H ASN A 24 -6.756 4.143 -1.276 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.691 5.484 1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.787 2.719 0.448 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.123 3.138 2.015 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.857 5.306 2.932 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.153 4.948 3.230 1.00 0.00 H new ATOM 338 N LEU A 25 -3.769 3.275 -0.508 1.00 0.00 N ATOM 339 CA LEU A 25 -2.356 2.891 -0.603 1.00 0.00 C ATOM 340 C LEU A 25 -1.470 4.097 -0.915 1.00 0.00 C ATOM 341 O LEU A 25 -0.477 4.315 -0.233 1.00 0.00 O ATOM 342 CB LEU A 25 -2.111 1.748 -1.606 1.00 0.00 C ATOM 343 CG LEU A 25 -0.618 1.384 -1.728 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.032 1.061 -0.380 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.378 0.205 -2.662 1.00 0.00 C ATOM 0 H LEU A 25 -4.370 2.872 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.077 2.508 0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.673 0.868 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.493 2.039 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.156 2.280 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.082 0.813 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.044 1.927 0.278 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.479 0.213 0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.690 -0.009 -2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.906 -0.671 -2.286 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.745 0.450 -3.659 1.00 0.00 H new ATOM 357 N LYS A 26 -1.855 4.919 -1.888 1.00 0.00 N ATOM 358 CA LYS A 26 -1.182 6.192 -2.218 1.00 0.00 C ATOM 359 C LYS A 26 -0.930 7.047 -0.968 1.00 0.00 C ATOM 360 O LYS A 26 0.161 7.584 -0.771 1.00 0.00 O ATOM 361 CB LYS A 26 -2.089 6.936 -3.211 1.00 0.00 C ATOM 362 CG LYS A 26 -1.574 8.315 -3.656 1.00 0.00 C ATOM 363 CD LYS A 26 -2.707 9.101 -4.332 1.00 0.00 C ATOM 364 CE LYS A 26 -3.719 9.721 -3.352 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.175 10.920 -2.658 1.00 0.00 N ATOM 0 H LYS A 26 -2.658 4.724 -2.486 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.203 5.993 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.223 6.312 -4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.072 7.061 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.199 8.868 -2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.739 8.196 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.271 9.896 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.239 8.436 -5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.623 9.997 -3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.007 8.975 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.893 11.301 -2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.327 10.654 -2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.924 11.644 -3.361 1.00 0.00 H new ATOM 379 N ALA A 27 -1.936 7.129 -0.099 1.00 0.00 N ATOM 380 CA ALA A 27 -1.868 7.867 1.166 1.00 0.00 C ATOM 381 C ALA A 27 -0.944 7.190 2.194 1.00 0.00 C ATOM 382 O ALA A 27 -0.186 7.870 2.887 1.00 0.00 O ATOM 383 CB ALA A 27 -3.292 8.027 1.713 1.00 0.00 C ATOM 0 H ALA A 27 -2.837 6.678 -0.255 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.430 8.847 0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.261 8.574 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.898 8.577 0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.730 7.043 1.880 1.00 0.00 H new ATOM 389 N HIS A 28 -0.945 5.857 2.255 1.00 0.00 N ATOM 390 CA HIS A 28 -0.033 5.064 3.078 1.00 0.00 C ATOM 391 C HIS A 28 1.429 5.169 2.600 1.00 0.00 C ATOM 392 O HIS A 28 2.344 5.280 3.413 1.00 0.00 O ATOM 393 CB HIS A 28 -0.535 3.617 3.098 1.00 0.00 C ATOM 394 CG HIS A 28 0.472 2.677 3.692 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.666 2.431 5.029 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.450 2.012 3.006 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.733 1.632 5.156 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.261 1.349 3.940 1.00 0.00 N ATOM 0 H HIS A 28 -1.598 5.285 1.719 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.029 5.459 4.094 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.461 3.563 3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.769 3.301 2.081 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.096 2.794 5.793 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.576 1.999 1.933 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.119 1.265 6.095 1.00 0.00 H new ATOM 406 N MET A 29 1.671 5.197 1.287 1.00 0.00 N ATOM 407 CA MET A 29 3.011 5.329 0.696 1.00 0.00 C ATOM 408 C MET A 29 3.661 6.668 1.080 1.00 0.00 C ATOM 409 O MET A 29 4.860 6.717 1.350 1.00 0.00 O ATOM 410 CB MET A 29 2.936 5.177 -0.832 1.00 0.00 C ATOM 411 CG MET A 29 2.318 3.847 -1.299 1.00 0.00 C ATOM 412 SD MET A 29 3.342 2.768 -2.332 1.00 0.00 S ATOM 413 CE MET A 29 4.547 2.297 -1.082 1.00 0.00 C ATOM 0 H MET A 29 0.930 5.128 0.590 1.00 0.00 H new ATOM 0 HA MET A 29 3.638 4.532 1.096 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.351 6.001 -1.241 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.941 5.264 -1.245 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.022 3.284 -0.414 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.406 4.075 -1.851 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.949 1.312 -1.317 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.358 3.026 -1.065 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.065 2.268 -0.105 1.00 0.00 H new ATOM 423 N ASN A 30 2.861 7.732 1.221 1.00 0.00 N ATOM 424 CA ASN A 30 3.318 9.036 1.715 1.00 0.00 C ATOM 425 C ASN A 30 3.725 9.030 3.208 1.00 0.00 C ATOM 426 O ASN A 30 4.464 9.919 3.635 1.00 0.00 O ATOM 427 CB ASN A 30 2.249 10.102 1.407 1.00 0.00 C ATOM 428 CG ASN A 30 2.338 10.618 -0.021 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.974 11.625 -0.299 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.728 9.957 -0.979 1.00 0.00 N ATOM 0 H ASN A 30 1.867 7.711 0.993 1.00 0.00 H new ATOM 0 HA ASN A 30 4.237 9.285 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.259 9.679 1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.362 10.936 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.788 10.285 -1.943 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.195 9.116 -0.759 1.00 0.00 H new