USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=5 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 Set 1.1: A 13 HIS :FLIP no HD1:sc= -1.39 F(o=-4.8!,f=-2.6) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 134:sc= -1.19 (180deg=-2.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.126 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.085) USER MOD Single : A 15 GLN : amide:sc= -2.16 X(o=-2.2,f=-2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -18.983 3.264 -1.798 1.00 0.00 N ATOM 93 CA ASP A 7 -17.589 3.313 -2.204 1.00 0.00 C ATOM 94 C ASP A 7 -17.239 4.739 -2.637 1.00 0.00 C ATOM 95 O ASP A 7 -16.092 5.164 -2.511 1.00 0.00 O ATOM 96 CB ASP A 7 -17.328 2.383 -3.390 1.00 0.00 C ATOM 97 CG ASP A 7 -18.232 1.151 -3.458 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.867 0.856 -2.422 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.270 0.533 -4.543 1.00 0.00 O ATOM 0 HA ASP A 7 -16.980 2.998 -1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -17.446 2.953 -4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.290 2.052 -3.351 1.00 0.00 H new ATOM 103 N SER A 8 -18.248 5.437 -3.136 1.00 0.00 N ATOM 104 CA SER A 8 -18.061 6.806 -3.586 1.00 0.00 C ATOM 105 C SER A 8 -17.544 7.670 -2.434 1.00 0.00 C ATOM 106 O SER A 8 -17.824 7.391 -1.270 1.00 0.00 O ATOM 107 CB SER A 8 -19.363 7.384 -4.142 1.00 0.00 C ATOM 108 OG SER A 8 -20.459 6.489 -3.980 1.00 0.00 O ATOM 0 H SER A 8 -19.198 5.080 -3.239 1.00 0.00 H new ATOM 0 HA SER A 8 -17.324 6.805 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.586 8.324 -3.638 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.235 7.612 -5.200 1.00 0.00 H new ATOM 0 HG SER A 8 -21.271 6.897 -4.346 1.00 0.00 H new ATOM 113 N GLY A 9 -16.798 8.702 -2.800 1.00 0.00 N ATOM 114 CA GLY A 9 -16.240 9.609 -1.811 1.00 0.00 C ATOM 115 C GLY A 9 -14.784 9.254 -1.502 1.00 0.00 C ATOM 116 O GLY A 9 -13.982 10.131 -1.184 1.00 0.00 O ATOM 0 H GLY A 9 -16.567 8.930 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.298 10.634 -2.178 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.831 9.564 -0.896 1.00 0.00 H new ATOM 120 N TYR A 10 -14.487 7.967 -1.606 1.00 0.00 N ATOM 121 CA TYR A 10 -13.142 7.486 -1.342 1.00 0.00 C ATOM 122 C TYR A 10 -12.678 6.526 -2.439 1.00 0.00 C ATOM 123 O TYR A 10 -11.526 6.576 -2.867 1.00 0.00 O ATOM 124 CB TYR A 10 -13.218 6.728 -0.016 1.00 0.00 C ATOM 125 CG TYR A 10 -14.645 6.461 0.468 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.404 5.474 -0.126 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.175 7.210 1.500 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.748 5.224 0.329 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.518 6.962 1.955 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.238 5.981 1.346 1.00 0.00 C ATOM 131 OH TYR A 10 -18.506 5.744 1.777 1.00 0.00 O ATOM 0 H TYR A 10 -15.155 7.243 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.437 8.317 -1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.698 5.776 -0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.687 7.297 0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.990 4.888 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.581 7.983 1.966 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.352 4.453 -0.127 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.944 7.541 2.761 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.723 6.358 2.509 1.00 0.00 H new ATOM 140 N GLU A 11 -13.599 5.673 -2.863 1.00 0.00 N ATOM 141 CA GLU A 11 -13.298 4.702 -3.901 1.00 0.00 C ATOM 142 C GLU A 11 -12.555 5.375 -5.058 1.00 0.00 C ATOM 143 O GLU A 11 -11.335 5.262 -5.164 1.00 0.00 O ATOM 144 CB GLU A 11 -14.573 4.016 -4.395 1.00 0.00 C ATOM 145 CG GLU A 11 -14.247 2.915 -5.406 1.00 0.00 C ATOM 146 CD GLU A 11 -15.413 2.692 -6.371 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.351 3.517 -6.326 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.339 1.704 -7.133 1.00 0.00 O ATOM 0 H GLU A 11 -14.554 5.634 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.651 3.934 -3.477 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.112 3.590 -3.549 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.232 4.753 -4.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.353 3.185 -5.967 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -14.024 1.987 -4.879 1.00 0.00 H new ATOM 153 N VAL A 12 -13.322 6.059 -5.893 1.00 0.00 N ATOM 154 CA VAL A 12 -12.751 6.750 -7.036 1.00 0.00 C ATOM 155 C VAL A 12 -11.497 7.508 -6.596 1.00 0.00 C ATOM 156 O VAL A 12 -10.564 7.680 -7.379 1.00 0.00 O ATOM 157 CB VAL A 12 -13.803 7.657 -7.678 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.826 9.032 -7.007 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.570 7.787 -9.185 1.00 0.00 C ATOM 0 H VAL A 12 -14.334 6.150 -5.801 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.446 6.035 -7.800 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.779 7.195 -7.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.582 9.656 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.063 8.917 -5.949 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.849 9.504 -7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.332 8.437 -9.616 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.584 8.215 -9.365 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.629 6.802 -9.649 1.00 0.00 H new ATOM 169 N HIS A 13 -11.516 7.940 -5.344 1.00 0.00 N ATOM 170 CA HIS A 13 -10.391 8.675 -4.790 1.00 0.00 C ATOM 171 C HIS A 13 -9.201 7.733 -4.610 1.00 0.00 C ATOM 172 O HIS A 13 -8.209 7.834 -5.331 1.00 0.00 O ATOM 173 CB HIS A 13 -10.791 9.381 -3.493 1.00 0.00 C ATOM 174 CG HIS A 13 -11.141 10.839 -3.670 1.00 0.00 C ATOM 175 ND1 HIS A 13 -11.322 11.582 -4.799 1.00 0.00 N flip ATOM 176 CD2 HIS A 13 -11.345 11.698 -2.602 1.00 0.00 C flip ATOM 177 CE1 HIS A 13 -11.621 12.825 -4.441 1.00 0.00 C flip ATOM 178 NE2 HIS A 13 -11.634 12.898 -3.079 1.00 0.00 N flip ATOM 0 H HIS A 13 -12.292 7.796 -4.698 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.086 9.459 -5.483 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.646 8.863 -3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.972 9.299 -2.779 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.279 11.433 -1.557 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.821 13.643 -5.117 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.832 13.731 -2.525 1.00 0.00 H new ATOM 186 N HIS A 14 -9.336 6.836 -3.643 1.00 0.00 N ATOM 187 CA HIS A 14 -8.284 5.876 -3.359 1.00 0.00 C ATOM 188 C HIS A 14 -7.658 5.398 -4.671 1.00 0.00 C ATOM 189 O HIS A 14 -6.483 5.038 -4.707 1.00 0.00 O ATOM 190 CB HIS A 14 -8.815 4.725 -2.502 1.00 0.00 C ATOM 191 CG HIS A 14 -7.837 4.231 -1.463 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.206 3.395 -0.424 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.500 4.462 -1.316 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.133 3.143 0.310 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.078 3.805 -0.243 1.00 0.00 N ATOM 0 H HIS A 14 -10.159 6.755 -3.046 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.498 6.355 -2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.728 5.049 -2.002 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.086 3.895 -3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.890 5.075 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.100 2.521 1.193 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.121 3.797 0.110 1.00 0.00 H new ATOM 203 N GLN A 15 -8.472 5.409 -5.717 1.00 0.00 N ATOM 204 CA GLN A 15 -8.013 4.981 -7.027 1.00 0.00 C ATOM 205 C GLN A 15 -7.474 6.176 -7.817 1.00 0.00 C ATOM 206 O GLN A 15 -6.891 6.006 -8.887 1.00 0.00 O ATOM 207 CB GLN A 15 -9.130 4.275 -7.796 1.00 0.00 C ATOM 208 CG GLN A 15 -9.059 4.598 -9.290 1.00 0.00 C ATOM 209 CD GLN A 15 -8.010 3.733 -9.990 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.816 2.571 -9.675 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.344 4.363 -10.954 1.00 0.00 N ATOM 0 H GLN A 15 -9.447 5.708 -5.683 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.203 4.265 -6.890 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.052 3.198 -7.650 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.098 4.581 -7.400 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.035 4.434 -9.748 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.816 5.652 -9.426 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.556 5.338 -11.167 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.621 3.871 -11.480 1.00 0.00 H new ATOM 218 N LYS A 16 -7.689 7.358 -7.261 1.00 0.00 N ATOM 219 CA LYS A 16 -7.233 8.581 -7.898 1.00 0.00 C ATOM 220 C LYS A 16 -5.893 8.999 -7.291 1.00 0.00 C ATOM 221 O LYS A 16 -5.034 9.541 -7.986 1.00 0.00 O ATOM 222 CB LYS A 16 -8.311 9.664 -7.815 1.00 0.00 C ATOM 223 CG LYS A 16 -7.712 11.002 -7.380 1.00 0.00 C ATOM 224 CD LYS A 16 -8.187 11.385 -5.976 1.00 0.00 C ATOM 225 CE LYS A 16 -7.432 10.595 -4.906 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.834 11.040 -3.553 1.00 0.00 N ATOM 0 H LYS A 16 -8.174 7.495 -6.374 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.063 8.415 -8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.794 9.776 -8.786 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.083 9.360 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.624 10.940 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.997 11.780 -8.089 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.038 12.453 -5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.257 11.195 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.635 9.530 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.358 10.730 -5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.014 10.209 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.072 11.610 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.699 11.613 -3.619 1.00 0.00 H new ATOM 236 N LEU A 17 -5.755 8.733 -6.001 1.00 0.00 N ATOM 237 CA LEU A 17 -4.534 9.075 -5.292 1.00 0.00 C ATOM 238 C LEU A 17 -3.489 7.985 -5.531 1.00 0.00 C ATOM 239 O LEU A 17 -2.292 8.221 -5.368 1.00 0.00 O ATOM 240 CB LEU A 17 -4.827 9.333 -3.812 1.00 0.00 C ATOM 241 CG LEU A 17 -4.388 10.693 -3.268 1.00 0.00 C ATOM 242 CD1 LEU A 17 -4.911 10.910 -1.846 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.869 10.852 -3.350 1.00 0.00 C ATOM 0 H LEU A 17 -6.469 8.284 -5.428 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.118 10.006 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.900 9.229 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.340 8.555 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.827 11.469 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.584 11.885 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.000 10.870 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.521 10.130 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.584 11.828 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.389 10.069 -2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.550 10.772 -4.389 1.00 0.00 H new ATOM 254 N VAL A 18 -3.978 6.814 -5.912 1.00 0.00 N ATOM 255 CA VAL A 18 -3.099 5.687 -6.174 1.00 0.00 C ATOM 256 C VAL A 18 -1.903 6.159 -7.003 1.00 0.00 C ATOM 257 O VAL A 18 -0.758 5.838 -6.686 1.00 0.00 O ATOM 258 CB VAL A 18 -3.884 4.558 -6.848 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.086 3.383 -5.888 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.225 5.066 -7.382 1.00 0.00 C ATOM 0 H VAL A 18 -4.971 6.621 -6.045 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.708 5.283 -5.240 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.299 4.202 -7.696 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.646 2.595 -6.391 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.116 2.997 -5.577 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.640 3.720 -5.012 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.763 4.245 -7.856 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.819 5.461 -6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.050 5.855 -8.113 1.00 0.00 H new ATOM 270 N PHE A 19 -2.209 6.914 -8.049 1.00 0.00 N ATOM 271 CA PHE A 19 -1.173 7.433 -8.925 1.00 0.00 C ATOM 272 C PHE A 19 -0.109 8.191 -8.128 1.00 0.00 C ATOM 273 O PHE A 19 1.056 8.229 -8.519 1.00 0.00 O ATOM 274 CB PHE A 19 -1.852 8.401 -9.896 1.00 0.00 C ATOM 275 CG PHE A 19 -3.309 8.051 -10.206 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.692 6.749 -10.294 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.221 9.041 -10.393 1.00 0.00 C ATOM 278 CE1 PHE A 19 -5.044 6.424 -10.582 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.574 8.717 -10.682 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.955 7.415 -10.770 1.00 0.00 C ATOM 0 H PHE A 19 -3.159 7.178 -8.309 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.681 6.612 -9.446 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.812 9.407 -9.478 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.287 8.420 -10.828 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.968 5.962 -10.145 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.917 10.075 -10.322 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.348 5.390 -10.652 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.299 9.504 -10.832 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.983 7.168 -10.990 1.00 0.00 H new ATOM 289 N PHE A 20 -0.549 8.775 -7.024 1.00 0.00 N ATOM 290 CA PHE A 20 0.350 9.530 -6.168 1.00 0.00 C ATOM 291 C PHE A 20 0.970 8.632 -5.095 1.00 0.00 C ATOM 292 O PHE A 20 2.161 8.737 -4.804 1.00 0.00 O ATOM 293 CB PHE A 20 -0.487 10.614 -5.484 1.00 0.00 C ATOM 294 CG PHE A 20 0.149 12.006 -5.521 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.238 12.275 -4.751 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.375 12.974 -6.319 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.828 13.566 -4.784 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.215 14.264 -6.352 1.00 0.00 C ATOM 299 CZ PHE A 20 1.304 14.533 -5.583 1.00 0.00 C ATOM 0 H PHE A 20 -1.516 8.741 -6.702 1.00 0.00 H new ATOM 0 HA PHE A 20 1.159 9.954 -6.763 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.465 10.660 -5.963 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.653 10.329 -4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.653 11.507 -4.115 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.241 12.761 -6.928 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.693 13.780 -4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.201 15.032 -6.988 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.753 15.515 -5.607 1.00 0.00 H new ATOM 308 N ALA A 21 0.135 7.768 -4.537 1.00 0.00 N ATOM 309 CA ALA A 21 0.586 6.852 -3.504 1.00 0.00 C ATOM 310 C ALA A 21 1.418 5.739 -4.143 1.00 0.00 C ATOM 311 O ALA A 21 2.621 5.643 -3.904 1.00 0.00 O ATOM 312 CB ALA A 21 -0.623 6.310 -2.737 1.00 0.00 C ATOM 0 H ALA A 21 -0.852 7.683 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 21 1.223 7.368 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.284 5.623 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.163 7.138 -2.277 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.284 5.783 -3.425 1.00 0.00 H new ATOM 318 N GLU A 22 0.743 4.926 -4.944 1.00 0.00 N ATOM 319 CA GLU A 22 1.405 3.823 -5.619 1.00 0.00 C ATOM 320 C GLU A 22 2.811 4.237 -6.061 1.00 0.00 C ATOM 321 O GLU A 22 3.741 3.433 -6.021 1.00 0.00 O ATOM 322 CB GLU A 22 0.578 3.333 -6.810 1.00 0.00 C ATOM 323 CG GLU A 22 0.515 1.806 -6.843 1.00 0.00 C ATOM 324 CD GLU A 22 1.838 1.192 -6.375 1.00 0.00 C ATOM 325 OE1 GLU A 22 2.827 1.338 -7.125 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.827 0.590 -5.280 1.00 0.00 O ATOM 0 H GLU A 22 -0.254 5.010 -5.140 1.00 0.00 H new ATOM 0 HA GLU A 22 1.496 2.995 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.431 3.741 -6.749 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.015 3.702 -7.737 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.297 1.458 -6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.292 1.469 -7.855 1.00 0.00 H new ATOM 331 N ASP A 23 2.920 5.492 -6.473 1.00 0.00 N ATOM 332 CA ASP A 23 4.196 6.023 -6.922 1.00 0.00 C ATOM 333 C ASP A 23 5.132 6.174 -5.722 1.00 0.00 C ATOM 334 O ASP A 23 6.265 5.697 -5.748 1.00 0.00 O ATOM 335 CB ASP A 23 4.024 7.401 -7.564 1.00 0.00 C ATOM 336 CG ASP A 23 4.923 7.668 -8.774 1.00 0.00 C ATOM 337 OD1 ASP A 23 5.026 6.751 -9.617 1.00 0.00 O ATOM 338 OD2 ASP A 23 5.487 8.782 -8.826 1.00 0.00 O ATOM 0 H ASP A 23 2.146 6.156 -6.505 1.00 0.00 H new ATOM 0 HA ASP A 23 4.609 5.332 -7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.984 7.515 -7.871 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.219 8.163 -6.810 1.00 0.00 H new ATOM 342 N VAL A 24 4.623 6.840 -4.694 1.00 0.00 N ATOM 343 CA VAL A 24 5.399 7.061 -3.487 1.00 0.00 C ATOM 344 C VAL A 24 5.417 5.776 -2.655 1.00 0.00 C ATOM 345 O VAL A 24 4.382 5.136 -2.475 1.00 0.00 O ATOM 346 CB VAL A 24 4.842 8.261 -2.719 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.625 7.862 -1.883 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.921 8.901 -1.843 1.00 0.00 C ATOM 0 H VAL A 24 3.682 7.233 -4.674 1.00 0.00 H new ATOM 0 HA VAL A 24 6.432 7.302 -3.737 1.00 0.00 H new ATOM 0 HB VAL A 24 4.518 9.003 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.250 8.734 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.845 7.475 -2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.912 7.092 -1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.498 9.752 -1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.289 8.168 -1.125 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.745 9.240 -2.470 1.00 0.00 H new ATOM 358 N GLY A 25 6.603 5.438 -2.172 1.00 0.00 N ATOM 359 CA GLY A 25 6.769 4.242 -1.364 1.00 0.00 C ATOM 360 C GLY A 25 7.061 3.024 -2.242 1.00 0.00 C ATOM 361 O GLY A 25 7.892 2.187 -1.894 1.00 0.00 O ATOM 0 H GLY A 25 7.459 5.972 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.584 4.388 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.866 4.065 -0.779 1.00 0.00 H new ATOM 365 N SER A 26 6.362 2.962 -3.367 1.00 0.00 N ATOM 366 CA SER A 26 6.535 1.860 -4.298 1.00 0.00 C ATOM 367 C SER A 26 8.005 1.438 -4.340 1.00 0.00 C ATOM 368 O SER A 26 8.311 0.264 -4.540 1.00 0.00 O ATOM 369 CB SER A 26 6.051 2.241 -5.698 1.00 0.00 C ATOM 370 OG SER A 26 7.004 1.904 -6.702 1.00 0.00 O ATOM 0 H SER A 26 5.674 3.658 -3.654 1.00 0.00 H new ATOM 0 HA SER A 26 5.932 1.020 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.109 1.733 -5.907 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.850 3.312 -5.733 1.00 0.00 H new ATOM 0 HG SER A 26 6.657 2.161 -7.582 1.00 0.00 H new