USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 Single : A 8 SER OG : rot 180:sc= -0.0801 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.565 X(o=-0.57,f=-0.17) USER MOD Single : A 14 HIS : no HD1:sc= -2.4! K(o=-2.4!,f=-0.92) USER MOD Single : A 15 GLN : amide:sc= -6.25! K(o=-6.3!,f=-3.3) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.655 (180deg=-1.38!) USER MOD Single : A 26 SER OG : rot 162:sc= 0.32 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -17.318 -0.724 -4.364 1.00 0.00 N ATOM 93 CA ASP A 7 -16.207 0.012 -3.788 1.00 0.00 C ATOM 94 C ASP A 7 -15.858 1.194 -4.694 1.00 0.00 C ATOM 95 O ASP A 7 -14.862 1.881 -4.468 1.00 0.00 O ATOM 96 CB ASP A 7 -14.964 -0.875 -3.670 1.00 0.00 C ATOM 97 CG ASP A 7 -15.150 -2.139 -2.829 1.00 0.00 C ATOM 98 OD1 ASP A 7 -16.198 -2.796 -3.016 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.241 -2.421 -2.019 1.00 0.00 O ATOM 0 HA ASP A 7 -16.505 0.353 -2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.647 -1.166 -4.672 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.155 -0.285 -3.239 1.00 0.00 H new ATOM 103 N SER A 8 -16.696 1.395 -5.699 1.00 0.00 N ATOM 104 CA SER A 8 -16.489 2.484 -6.639 1.00 0.00 C ATOM 105 C SER A 8 -16.128 3.765 -5.886 1.00 0.00 C ATOM 106 O SER A 8 -14.979 3.956 -5.493 1.00 0.00 O ATOM 107 CB SER A 8 -17.732 2.709 -7.504 1.00 0.00 C ATOM 108 OG SER A 8 -17.606 3.861 -8.330 1.00 0.00 O ATOM 0 H SER A 8 -17.520 0.823 -5.884 1.00 0.00 H new ATOM 0 HA SER A 8 -15.664 2.214 -7.298 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.902 1.832 -8.129 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.606 2.817 -6.862 1.00 0.00 H new ATOM 0 HG SER A 8 -18.418 3.969 -8.867 1.00 0.00 H new ATOM 113 N GLY A 9 -17.132 4.612 -5.707 1.00 0.00 N ATOM 114 CA GLY A 9 -16.936 5.870 -5.008 1.00 0.00 C ATOM 115 C GLY A 9 -15.520 5.962 -4.434 1.00 0.00 C ATOM 116 O GLY A 9 -14.561 6.189 -5.172 1.00 0.00 O ATOM 0 H GLY A 9 -18.084 4.451 -6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.110 6.701 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.665 5.961 -4.203 1.00 0.00 H new ATOM 120 N TYR A 10 -15.433 5.782 -3.125 1.00 0.00 N ATOM 121 CA TYR A 10 -14.150 5.842 -2.445 1.00 0.00 C ATOM 122 C TYR A 10 -13.019 5.374 -3.363 1.00 0.00 C ATOM 123 O TYR A 10 -12.200 6.179 -3.804 1.00 0.00 O ATOM 124 CB TYR A 10 -14.257 4.883 -1.257 1.00 0.00 C ATOM 125 CG TYR A 10 -15.501 3.993 -1.287 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.888 3.387 -2.465 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.233 3.795 -0.135 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.059 2.550 -2.492 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.405 2.956 -0.163 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.759 2.375 -1.340 1.00 0.00 C ATOM 131 OH TYR A 10 -18.864 1.583 -1.366 1.00 0.00 O ATOM 0 H TYR A 10 -16.230 5.594 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.926 6.864 -2.139 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.370 4.250 -1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.260 5.463 -0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.313 3.541 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.929 4.268 0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.374 2.072 -3.407 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.989 2.793 0.731 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.263 1.548 -0.472 1.00 0.00 H new ATOM 140 N GLU A 11 -13.012 4.075 -3.625 1.00 0.00 N ATOM 141 CA GLU A 11 -11.996 3.491 -4.483 1.00 0.00 C ATOM 142 C GLU A 11 -11.481 4.530 -5.480 1.00 0.00 C ATOM 143 O GLU A 11 -10.472 5.189 -5.231 1.00 0.00 O ATOM 144 CB GLU A 11 -12.534 2.255 -5.207 1.00 0.00 C ATOM 145 CG GLU A 11 -11.577 1.807 -6.314 1.00 0.00 C ATOM 146 CD GLU A 11 -10.128 2.145 -5.956 1.00 0.00 C ATOM 147 OE1 GLU A 11 -9.741 1.836 -4.807 1.00 0.00 O ATOM 148 OE2 GLU A 11 -9.441 2.703 -6.837 1.00 0.00 O ATOM 0 H GLU A 11 -13.694 3.411 -3.258 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.162 3.171 -3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.675 1.444 -4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.512 2.477 -5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.675 0.733 -6.472 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.847 2.293 -7.252 1.00 0.00 H new ATOM 153 N VAL A 12 -12.197 4.645 -6.589 1.00 0.00 N ATOM 154 CA VAL A 12 -11.826 5.594 -7.626 1.00 0.00 C ATOM 155 C VAL A 12 -11.325 6.884 -6.974 1.00 0.00 C ATOM 156 O VAL A 12 -10.309 7.439 -7.389 1.00 0.00 O ATOM 157 CB VAL A 12 -13.005 5.821 -8.573 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.281 6.146 -7.794 1.00 0.00 C ATOM 159 CG2 VAL A 12 -12.687 6.921 -9.589 1.00 0.00 C ATOM 0 H VAL A 12 -13.033 4.097 -6.792 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.011 5.199 -8.233 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.176 4.895 -9.123 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.103 6.303 -8.492 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.522 5.317 -7.129 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.127 7.050 -7.205 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.541 7.063 -10.251 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.477 7.852 -9.063 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.816 6.632 -10.178 1.00 0.00 H new ATOM 169 N HIS A 13 -12.059 7.323 -5.963 1.00 0.00 N ATOM 170 CA HIS A 13 -11.702 8.537 -5.251 1.00 0.00 C ATOM 171 C HIS A 13 -10.306 8.385 -4.643 1.00 0.00 C ATOM 172 O HIS A 13 -9.352 9.004 -5.109 1.00 0.00 O ATOM 173 CB HIS A 13 -12.766 8.890 -4.209 1.00 0.00 C ATOM 174 CG HIS A 13 -13.611 10.089 -4.574 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.941 10.206 -4.213 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.299 11.218 -5.269 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.400 11.359 -4.676 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.381 11.985 -5.331 1.00 0.00 N ATOM 0 H HIS A 13 -12.900 6.859 -5.620 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.668 9.374 -5.949 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.419 8.029 -4.065 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.276 9.081 -3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.335 11.450 -5.697 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.405 11.737 -4.556 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.440 12.893 -5.792 1.00 0.00 H new ATOM 186 N HIS A 14 -10.232 7.556 -3.612 1.00 0.00 N ATOM 187 CA HIS A 14 -8.970 7.313 -2.937 1.00 0.00 C ATOM 188 C HIS A 14 -7.815 7.499 -3.924 1.00 0.00 C ATOM 189 O HIS A 14 -6.896 8.277 -3.670 1.00 0.00 O ATOM 190 CB HIS A 14 -8.964 5.934 -2.273 1.00 0.00 C ATOM 191 CG HIS A 14 -7.976 5.803 -1.139 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.047 4.792 -0.196 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.894 6.562 -0.807 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.048 4.947 0.660 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.333 6.046 0.280 1.00 0.00 N ATOM 0 H HIS A 14 -11.026 7.044 -3.228 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.838 8.039 -2.135 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.964 5.719 -1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.738 5.180 -3.027 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.550 7.437 -1.339 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.836 4.315 1.510 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.506 6.410 0.752 1.00 0.00 H new ATOM 203 N GLN A 15 -7.900 6.773 -5.028 1.00 0.00 N ATOM 204 CA GLN A 15 -6.874 6.850 -6.054 1.00 0.00 C ATOM 205 C GLN A 15 -6.484 8.307 -6.308 1.00 0.00 C ATOM 206 O GLN A 15 -5.429 8.580 -6.878 1.00 0.00 O ATOM 207 CB GLN A 15 -7.339 6.173 -7.346 1.00 0.00 C ATOM 208 CG GLN A 15 -7.831 7.207 -8.360 1.00 0.00 C ATOM 209 CD GLN A 15 -6.778 7.460 -9.440 1.00 0.00 C ATOM 210 OE1 GLN A 15 -6.442 8.588 -9.765 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.278 6.351 -9.978 1.00 0.00 N ATOM 0 H GLN A 15 -8.663 6.129 -5.235 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.993 6.316 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.518 5.599 -7.776 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.139 5.467 -7.123 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.754 6.858 -8.822 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.064 8.141 -7.848 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.603 5.438 -9.660 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.569 6.413 -10.709 1.00 0.00 H new ATOM 218 N LYS A 16 -7.355 9.203 -5.872 1.00 0.00 N ATOM 219 CA LYS A 16 -7.115 10.627 -6.045 1.00 0.00 C ATOM 220 C LYS A 16 -5.619 10.865 -6.253 1.00 0.00 C ATOM 221 O LYS A 16 -5.222 11.555 -7.190 1.00 0.00 O ATOM 222 CB LYS A 16 -7.708 11.415 -4.876 1.00 0.00 C ATOM 223 CG LYS A 16 -8.352 12.715 -5.362 1.00 0.00 C ATOM 224 CD LYS A 16 -9.618 12.431 -6.173 1.00 0.00 C ATOM 225 CE LYS A 16 -10.007 13.640 -7.025 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.260 14.842 -6.590 1.00 0.00 N ATOM 0 H LYS A 16 -8.229 8.972 -5.399 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.623 10.995 -6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.452 10.806 -4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.926 11.641 -4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.597 13.345 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.641 13.270 -5.974 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.456 11.566 -6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.437 12.178 -5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.798 13.435 -8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.079 13.821 -6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.685 15.689 -7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.301 14.920 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.268 14.762 -6.892 1.00 0.00 H new ATOM 236 N LEU A 17 -4.830 10.282 -5.362 1.00 0.00 N ATOM 237 CA LEU A 17 -3.386 10.423 -5.437 1.00 0.00 C ATOM 238 C LEU A 17 -2.737 9.041 -5.328 1.00 0.00 C ATOM 239 O LEU A 17 -1.734 8.769 -5.986 1.00 0.00 O ATOM 240 CB LEU A 17 -2.891 11.419 -4.386 1.00 0.00 C ATOM 241 CG LEU A 17 -2.247 12.698 -4.925 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.473 13.871 -3.970 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.762 12.480 -5.225 1.00 0.00 C ATOM 0 H LEU A 17 -5.163 9.711 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.093 10.839 -6.401 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.734 11.699 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.167 10.913 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.732 12.953 -5.867 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.005 14.767 -4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.543 14.042 -3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.032 13.641 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.328 13.404 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.245 12.187 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.653 11.693 -5.971 1.00 0.00 H new ATOM 254 N VAL A 18 -3.336 8.205 -4.493 1.00 0.00 N ATOM 255 CA VAL A 18 -2.830 6.858 -4.291 1.00 0.00 C ATOM 256 C VAL A 18 -2.225 6.343 -5.598 1.00 0.00 C ATOM 257 O VAL A 18 -1.023 6.091 -5.674 1.00 0.00 O ATOM 258 CB VAL A 18 -3.942 5.956 -3.751 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.453 5.146 -2.548 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.184 6.773 -3.392 1.00 0.00 C ATOM 0 H VAL A 18 -4.167 8.434 -3.948 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.037 6.857 -3.543 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.218 5.255 -4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.262 4.513 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.611 4.522 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.138 5.825 -1.756 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.959 6.108 -3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.928 7.508 -2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.551 7.286 -4.281 1.00 0.00 H new ATOM 270 N PHE A 19 -3.086 6.202 -6.596 1.00 0.00 N ATOM 271 CA PHE A 19 -2.651 5.722 -7.898 1.00 0.00 C ATOM 272 C PHE A 19 -1.343 6.395 -8.321 1.00 0.00 C ATOM 273 O PHE A 19 -0.593 5.847 -9.128 1.00 0.00 O ATOM 274 CB PHE A 19 -3.748 6.089 -8.898 1.00 0.00 C ATOM 275 CG PHE A 19 -3.656 7.522 -9.425 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.465 8.555 -8.561 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.762 7.765 -10.759 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.379 9.885 -9.048 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.677 9.095 -11.249 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.487 10.127 -10.383 1.00 0.00 C ATOM 0 H PHE A 19 -4.082 6.412 -6.530 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.478 4.646 -7.861 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.702 5.399 -9.741 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.719 5.949 -8.424 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.379 8.362 -7.502 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.911 6.945 -11.446 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.228 10.704 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.763 9.287 -12.308 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.422 11.139 -10.755 1.00 0.00 H new ATOM 289 N PHE A 20 -1.111 7.572 -7.758 1.00 0.00 N ATOM 290 CA PHE A 20 0.093 8.325 -8.068 1.00 0.00 C ATOM 291 C PHE A 20 1.249 7.911 -7.156 1.00 0.00 C ATOM 292 O PHE A 20 2.221 7.314 -7.613 1.00 0.00 O ATOM 293 CB PHE A 20 -0.229 9.801 -7.826 1.00 0.00 C ATOM 294 CG PHE A 20 0.348 10.745 -8.884 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.693 10.931 -8.968 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.483 11.398 -9.740 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.228 11.807 -9.949 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.053 12.273 -10.721 1.00 0.00 C ATOM 299 CZ PHE A 20 1.397 12.459 -10.805 1.00 0.00 C ATOM 0 H PHE A 20 -1.736 8.023 -7.089 1.00 0.00 H new ATOM 0 HA PHE A 20 0.394 8.138 -9.099 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.311 9.926 -7.794 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.154 10.090 -6.848 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.354 10.413 -8.289 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.551 11.251 -9.673 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.296 11.955 -10.015 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.607 12.791 -11.401 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.805 13.125 -11.552 1.00 0.00 H new ATOM 308 N ALA A 21 1.103 8.245 -5.883 1.00 0.00 N ATOM 309 CA ALA A 21 2.124 7.915 -4.902 1.00 0.00 C ATOM 310 C ALA A 21 2.211 6.395 -4.754 1.00 0.00 C ATOM 311 O ALA A 21 3.298 5.824 -4.819 1.00 0.00 O ATOM 312 CB ALA A 21 1.803 8.612 -3.577 1.00 0.00 C ATOM 0 H ALA A 21 0.294 8.740 -5.508 1.00 0.00 H new ATOM 0 HA ALA A 21 3.101 8.271 -5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.568 8.365 -2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.781 9.691 -3.729 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.831 8.277 -3.216 1.00 0.00 H new ATOM 318 N GLU A 22 1.051 5.784 -4.559 1.00 0.00 N ATOM 319 CA GLU A 22 0.982 4.341 -4.403 1.00 0.00 C ATOM 320 C GLU A 22 1.898 3.653 -5.419 1.00 0.00 C ATOM 321 O GLU A 22 2.493 2.618 -5.122 1.00 0.00 O ATOM 322 CB GLU A 22 -0.456 3.842 -4.534 1.00 0.00 C ATOM 323 CG GLU A 22 -0.641 2.500 -3.823 1.00 0.00 C ATOM 324 CD GLU A 22 -0.108 2.562 -2.390 1.00 0.00 C ATOM 325 OE1 GLU A 22 -0.703 3.322 -1.596 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.881 1.848 -2.121 1.00 0.00 O ATOM 0 H GLU A 22 0.152 6.262 -4.506 1.00 0.00 H new ATOM 0 HA GLU A 22 1.328 4.087 -3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.139 4.578 -4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.713 3.737 -5.588 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.698 2.233 -3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.121 1.717 -4.375 1.00 0.00 H new ATOM 331 N ASP A 23 1.980 4.256 -6.596 1.00 0.00 N ATOM 332 CA ASP A 23 2.811 3.714 -7.657 1.00 0.00 C ATOM 333 C ASP A 23 4.284 3.934 -7.309 1.00 0.00 C ATOM 334 O ASP A 23 5.085 3.003 -7.365 1.00 0.00 O ATOM 335 CB ASP A 23 2.530 4.413 -8.989 1.00 0.00 C ATOM 336 CG ASP A 23 2.116 3.485 -10.133 1.00 0.00 C ATOM 337 OD1 ASP A 23 1.051 2.846 -9.990 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.877 3.433 -11.125 1.00 0.00 O ATOM 0 H ASP A 23 1.485 5.114 -6.838 1.00 0.00 H new ATOM 0 HA ASP A 23 2.585 2.652 -7.752 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.742 5.150 -8.836 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.423 4.960 -9.290 1.00 0.00 H new ATOM 342 N VAL A 24 4.596 5.173 -6.957 1.00 0.00 N ATOM 343 CA VAL A 24 5.959 5.528 -6.599 1.00 0.00 C ATOM 344 C VAL A 24 6.247 5.057 -5.172 1.00 0.00 C ATOM 345 O VAL A 24 5.384 5.145 -4.300 1.00 0.00 O ATOM 346 CB VAL A 24 6.175 7.031 -6.788 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.329 7.381 -8.268 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.038 7.832 -6.151 1.00 0.00 C ATOM 0 H VAL A 24 3.929 5.943 -6.912 1.00 0.00 H new ATOM 0 HA VAL A 24 6.669 5.026 -7.256 1.00 0.00 H new ATOM 0 HB VAL A 24 7.101 7.302 -6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.481 8.455 -8.374 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.187 6.850 -8.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.428 7.087 -8.807 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.216 8.897 -6.299 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.092 7.554 -6.616 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.995 7.617 -5.083 1.00 0.00 H new ATOM 358 N GLY A 25 7.461 4.565 -4.979 1.00 0.00 N ATOM 359 CA GLY A 25 7.874 4.080 -3.673 1.00 0.00 C ATOM 360 C GLY A 25 7.394 2.646 -3.444 1.00 0.00 C ATOM 361 O GLY A 25 8.147 1.805 -2.954 1.00 0.00 O ATOM 0 H GLY A 25 8.173 4.492 -5.706 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.960 4.121 -3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.472 4.730 -2.896 1.00 0.00 H new ATOM 365 N SER A 26 6.141 2.409 -3.810 1.00 0.00 N ATOM 366 CA SER A 26 5.552 1.091 -3.651 1.00 0.00 C ATOM 367 C SER A 26 5.877 0.223 -4.868 1.00 0.00 C ATOM 368 O SER A 26 6.771 -0.619 -4.812 1.00 0.00 O ATOM 369 CB SER A 26 4.037 1.186 -3.454 1.00 0.00 C ATOM 370 OG SER A 26 3.613 0.538 -2.259 1.00 0.00 O ATOM 0 H SER A 26 5.519 3.108 -4.216 1.00 0.00 H new ATOM 0 HA SER A 26 5.978 0.630 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.740 2.234 -3.423 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.531 0.737 -4.309 1.00 0.00 H new ATOM 0 HG SER A 26 2.716 0.850 -2.018 1.00 0.00 H new