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 14 HIS :FLIP no HE2:sc= 0.0944 F(o=-0.79,f=0.11) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -127:sc= 0.0182 (180deg=0) USER MOD Single : A 8 SER OG : rot -48:sc= 0.0046 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.27) USER MOD Single : A 15 GLN : amide:sc= -0.56 X(o=-0.56,f=-0.12) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -16.886 0.170 -2.268 1.00 0.00 N ATOM 93 CA ASP A 7 -15.585 0.805 -2.389 1.00 0.00 C ATOM 94 C ASP A 7 -15.529 1.597 -3.697 1.00 0.00 C ATOM 95 O ASP A 7 -14.750 2.540 -3.824 1.00 0.00 O ATOM 96 CB ASP A 7 -14.464 -0.236 -2.420 1.00 0.00 C ATOM 97 CG ASP A 7 -14.671 -1.436 -1.495 1.00 0.00 C ATOM 98 OD1 ASP A 7 -15.674 -1.412 -0.749 1.00 0.00 O ATOM 99 OD2 ASP A 7 -13.822 -2.352 -1.555 1.00 0.00 O ATOM 0 HA ASP A 7 -15.447 1.458 -1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.354 -0.599 -3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.527 0.253 -2.152 1.00 0.00 H new ATOM 103 N SER A 8 -16.368 1.186 -4.637 1.00 0.00 N ATOM 104 CA SER A 8 -16.424 1.845 -5.931 1.00 0.00 C ATOM 105 C SER A 8 -17.044 3.236 -5.783 1.00 0.00 C ATOM 106 O SER A 8 -17.301 3.915 -6.775 1.00 0.00 O ATOM 107 CB SER A 8 -17.220 1.014 -6.938 1.00 0.00 C ATOM 108 OG SER A 8 -16.851 1.307 -8.283 1.00 0.00 O ATOM 0 H SER A 8 -17.015 0.405 -4.528 1.00 0.00 H new ATOM 0 HA SER A 8 -15.406 1.946 -6.308 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.059 -0.046 -6.741 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.285 1.205 -6.804 1.00 0.00 H new ATOM 0 HG SER A 8 -16.829 2.278 -8.412 1.00 0.00 H new ATOM 113 N GLY A 9 -17.269 3.617 -4.534 1.00 0.00 N ATOM 114 CA GLY A 9 -17.856 4.915 -4.242 1.00 0.00 C ATOM 115 C GLY A 9 -16.788 5.905 -3.770 1.00 0.00 C ATOM 116 O GLY A 9 -17.108 7.015 -3.348 1.00 0.00 O ATOM 0 H GLY A 9 -17.056 3.051 -3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.349 5.304 -5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.622 4.807 -3.474 1.00 0.00 H new ATOM 120 N TYR A 10 -15.540 5.468 -3.858 1.00 0.00 N ATOM 121 CA TYR A 10 -14.424 6.301 -3.444 1.00 0.00 C ATOM 122 C TYR A 10 -13.089 5.624 -3.758 1.00 0.00 C ATOM 123 O TYR A 10 -12.116 6.292 -4.104 1.00 0.00 O ATOM 124 CB TYR A 10 -14.556 6.463 -1.928 1.00 0.00 C ATOM 125 CG TYR A 10 -15.682 5.631 -1.311 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.787 4.286 -1.601 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.593 6.226 -0.461 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.846 3.503 -1.019 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.652 5.444 0.121 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.727 4.120 -0.187 1.00 0.00 C ATOM 131 OH TYR A 10 -18.728 3.382 0.363 1.00 0.00 O ATOM 0 H TYR A 10 -15.277 4.547 -4.210 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.443 7.256 -3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.612 6.184 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.727 7.515 -1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.074 3.820 -2.265 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.511 7.278 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.938 2.450 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.371 5.897 0.787 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.279 3.954 0.936 1.00 0.00 H new ATOM 140 N GLU A 11 -13.083 4.305 -3.625 1.00 0.00 N ATOM 141 CA GLU A 11 -11.884 3.530 -3.890 1.00 0.00 C ATOM 142 C GLU A 11 -11.128 4.116 -5.084 1.00 0.00 C ATOM 143 O GLU A 11 -9.937 4.410 -4.986 1.00 0.00 O ATOM 144 CB GLU A 11 -12.224 2.057 -4.124 1.00 0.00 C ATOM 145 CG GLU A 11 -12.824 1.846 -5.515 1.00 0.00 C ATOM 146 CD GLU A 11 -13.199 0.380 -5.735 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.272 -0.405 -6.026 1.00 0.00 O ATOM 148 OE2 GLU A 11 -14.404 0.077 -5.606 1.00 0.00 O ATOM 0 H GLU A 11 -13.891 3.754 -3.337 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.238 3.584 -3.014 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.324 1.451 -4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.929 1.718 -3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.708 2.472 -5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.108 2.160 -6.275 1.00 0.00 H new ATOM 153 N VAL A 12 -11.850 4.266 -6.185 1.00 0.00 N ATOM 154 CA VAL A 12 -11.261 4.810 -7.398 1.00 0.00 C ATOM 155 C VAL A 12 -10.876 6.272 -7.161 1.00 0.00 C ATOM 156 O VAL A 12 -9.863 6.742 -7.675 1.00 0.00 O ATOM 157 CB VAL A 12 -12.225 4.628 -8.573 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.525 5.402 -8.342 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.566 5.045 -9.890 1.00 0.00 C ATOM 0 H VAL A 12 -12.837 4.021 -6.263 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.349 4.272 -7.656 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.474 3.569 -8.642 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.192 5.255 -9.192 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.008 5.039 -7.435 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.302 6.464 -8.235 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.271 4.906 -10.710 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.275 6.094 -9.835 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.682 4.432 -10.065 1.00 0.00 H new ATOM 169 N HIS A 13 -11.705 6.949 -6.381 1.00 0.00 N ATOM 170 CA HIS A 13 -11.463 8.349 -6.069 1.00 0.00 C ATOM 171 C HIS A 13 -10.312 8.460 -5.067 1.00 0.00 C ATOM 172 O HIS A 13 -9.261 9.018 -5.383 1.00 0.00 O ATOM 173 CB HIS A 13 -12.745 9.024 -5.575 1.00 0.00 C ATOM 174 CG HIS A 13 -13.320 10.029 -6.544 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.646 10.429 -6.511 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.737 10.712 -7.572 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.840 11.311 -7.480 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.657 11.486 -8.137 1.00 0.00 N ATOM 0 H HIS A 13 -12.544 6.556 -5.956 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.165 8.881 -6.973 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.494 8.257 -5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.539 9.523 -4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.703 10.636 -7.875 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.772 11.805 -7.710 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.504 12.108 -8.931 1.00 0.00 H new ATOM 186 N HIS A 14 -10.547 7.920 -3.881 1.00 0.00 N ATOM 187 CA HIS A 14 -9.544 7.952 -2.831 1.00 0.00 C ATOM 188 C HIS A 14 -8.147 7.913 -3.456 1.00 0.00 C ATOM 189 O HIS A 14 -7.275 8.699 -3.086 1.00 0.00 O ATOM 190 CB HIS A 14 -9.773 6.824 -1.824 1.00 0.00 C ATOM 191 CG HIS A 14 -8.982 6.971 -0.547 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.914 7.761 -0.245 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -9.268 6.248 0.600 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -7.565 7.536 1.015 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -8.404 6.597 1.542 1.00 0.00 N flip ATOM 0 H HIS A 14 -11.419 7.457 -3.624 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.630 8.883 -2.270 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.834 6.780 -1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.514 5.874 -2.292 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -7.459 8.416 -0.881 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.061 5.523 0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.751 8.017 1.538 1.00 0.00 H new ATOM 203 N GLN A 15 -7.978 6.990 -4.392 1.00 0.00 N ATOM 204 CA GLN A 15 -6.702 6.839 -5.072 1.00 0.00 C ATOM 205 C GLN A 15 -6.358 8.114 -5.843 1.00 0.00 C ATOM 206 O GLN A 15 -5.254 8.246 -6.369 1.00 0.00 O ATOM 207 CB GLN A 15 -6.719 5.624 -6.001 1.00 0.00 C ATOM 208 CG GLN A 15 -5.492 4.739 -5.767 1.00 0.00 C ATOM 209 CD GLN A 15 -5.883 3.435 -5.066 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.295 3.032 -4.077 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.905 2.802 -5.634 1.00 0.00 N ATOM 0 H GLN A 15 -8.703 6.340 -4.695 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.929 6.672 -4.322 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.627 5.045 -5.832 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.740 5.955 -7.039 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.014 4.515 -6.720 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.761 5.276 -5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.352 3.196 -6.462 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.242 1.923 -5.242 1.00 0.00 H new ATOM 218 N LYS A 16 -7.322 9.022 -5.884 1.00 0.00 N ATOM 219 CA LYS A 16 -7.133 10.283 -6.582 1.00 0.00 C ATOM 220 C LYS A 16 -5.640 10.614 -6.634 1.00 0.00 C ATOM 221 O LYS A 16 -5.123 11.002 -7.680 1.00 0.00 O ATOM 222 CB LYS A 16 -7.985 11.381 -5.945 1.00 0.00 C ATOM 223 CG LYS A 16 -7.106 12.427 -5.257 1.00 0.00 C ATOM 224 CD LYS A 16 -7.436 12.529 -3.766 1.00 0.00 C ATOM 225 CE LYS A 16 -6.588 11.550 -2.951 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.167 11.363 -1.602 1.00 0.00 N ATOM 0 H LYS A 16 -8.236 8.910 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.478 10.203 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.597 11.861 -6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.669 10.941 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.056 12.164 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.251 13.397 -5.732 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.258 13.547 -3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.494 12.319 -3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.533 10.591 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.568 11.925 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.437 11.540 -0.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.955 12.029 -1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.517 10.388 -1.507 1.00 0.00 H new ATOM 236 N LEU A 17 -4.991 10.447 -5.492 1.00 0.00 N ATOM 237 CA LEU A 17 -3.567 10.724 -5.393 1.00 0.00 C ATOM 238 C LEU A 17 -2.834 9.455 -4.952 1.00 0.00 C ATOM 239 O LEU A 17 -1.846 9.060 -5.566 1.00 0.00 O ATOM 240 CB LEU A 17 -3.317 11.927 -4.481 1.00 0.00 C ATOM 241 CG LEU A 17 -2.464 13.051 -5.073 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.354 14.226 -4.099 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.091 12.530 -5.500 1.00 0.00 C ATOM 0 H LEU A 17 -5.424 10.123 -4.627 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.165 11.003 -6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.281 12.344 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.835 11.573 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.961 13.421 -5.970 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.743 15.011 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.349 14.617 -3.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.892 13.888 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.505 13.349 -5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.573 12.117 -4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.215 11.752 -6.253 1.00 0.00 H new ATOM 254 N VAL A 18 -3.349 8.853 -3.890 1.00 0.00 N ATOM 255 CA VAL A 18 -2.756 7.637 -3.359 1.00 0.00 C ATOM 256 C VAL A 18 -2.178 6.811 -4.510 1.00 0.00 C ATOM 257 O VAL A 18 -1.114 6.210 -4.376 1.00 0.00 O ATOM 258 CB VAL A 18 -3.788 6.869 -2.533 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.282 6.626 -1.109 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.133 7.599 -2.518 1.00 0.00 C ATOM 0 H VAL A 18 -4.170 9.184 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.933 7.877 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.938 5.898 -3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.036 6.078 -0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.361 6.044 -1.144 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.089 7.583 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.849 7.031 -1.924 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.004 8.590 -2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.505 7.697 -3.538 1.00 0.00 H new ATOM 270 N PHE A 19 -2.906 6.809 -5.618 1.00 0.00 N ATOM 271 CA PHE A 19 -2.479 6.069 -6.792 1.00 0.00 C ATOM 272 C PHE A 19 -1.110 6.550 -7.278 1.00 0.00 C ATOM 273 O PHE A 19 -0.168 5.766 -7.366 1.00 0.00 O ATOM 274 CB PHE A 19 -3.515 6.328 -7.887 1.00 0.00 C ATOM 275 CG PHE A 19 -3.684 5.171 -8.872 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.627 4.751 -9.617 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.894 4.559 -9.003 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.783 3.677 -10.531 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.049 3.484 -9.918 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.991 3.066 -10.662 1.00 0.00 C ATOM 0 H PHE A 19 -3.789 7.308 -5.726 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.397 5.009 -6.552 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.477 6.537 -7.420 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.228 7.223 -8.440 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.667 5.236 -9.513 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.735 4.891 -8.412 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.943 3.345 -11.123 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.008 2.998 -10.023 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.110 2.248 -11.357 1.00 0.00 H new ATOM 289 N PHE A 20 -1.045 7.839 -7.580 1.00 0.00 N ATOM 290 CA PHE A 20 0.192 8.436 -8.053 1.00 0.00 C ATOM 291 C PHE A 20 1.381 7.976 -7.208 1.00 0.00 C ATOM 292 O PHE A 20 2.462 7.723 -7.736 1.00 0.00 O ATOM 293 CB PHE A 20 0.040 9.951 -7.917 1.00 0.00 C ATOM 294 CG PHE A 20 0.528 10.738 -9.134 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.810 10.598 -9.564 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.320 11.579 -9.785 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.264 11.329 -10.695 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.133 12.310 -10.915 1.00 0.00 C ATOM 299 CZ PHE A 20 1.415 12.169 -11.345 1.00 0.00 C ATOM 0 H PHE A 20 -1.830 8.486 -7.506 1.00 0.00 H new ATOM 0 HA PHE A 20 0.377 8.138 -9.085 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.010 10.186 -7.743 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.591 10.283 -7.037 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.483 9.931 -9.046 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.338 11.691 -9.442 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.282 11.217 -11.038 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.540 12.977 -11.432 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.760 12.725 -12.204 1.00 0.00 H new ATOM 308 N ALA A 21 1.141 7.883 -5.908 1.00 0.00 N ATOM 309 CA ALA A 21 2.179 7.459 -4.984 1.00 0.00 C ATOM 310 C ALA A 21 2.194 5.930 -4.908 1.00 0.00 C ATOM 311 O ALA A 21 3.233 5.328 -4.641 1.00 0.00 O ATOM 312 CB ALA A 21 1.944 8.108 -3.618 1.00 0.00 C ATOM 0 H ALA A 21 0.243 8.094 -5.473 1.00 0.00 H new ATOM 0 HA ALA A 21 3.159 7.782 -5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.723 7.790 -2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.971 9.193 -3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.970 7.804 -3.234 1.00 0.00 H new ATOM 318 N GLU A 22 1.029 5.346 -5.145 1.00 0.00 N ATOM 319 CA GLU A 22 0.895 3.901 -5.105 1.00 0.00 C ATOM 320 C GLU A 22 1.611 3.268 -6.300 1.00 0.00 C ATOM 321 O GLU A 22 2.045 2.119 -6.232 1.00 0.00 O ATOM 322 CB GLU A 22 -0.579 3.486 -5.069 1.00 0.00 C ATOM 323 CG GLU A 22 -0.874 2.620 -3.843 1.00 0.00 C ATOM 324 CD GLU A 22 -0.372 3.292 -2.562 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.121 4.145 -2.038 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.749 2.937 -2.138 1.00 0.00 O ATOM 0 H GLU A 22 0.169 5.848 -5.366 1.00 0.00 H new ATOM 0 HA GLU A 22 1.364 3.539 -4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.210 4.374 -5.052 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.828 2.935 -5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.947 2.443 -3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.397 1.647 -3.958 1.00 0.00 H new ATOM 331 N ASP A 23 1.715 4.047 -7.368 1.00 0.00 N ATOM 332 CA ASP A 23 2.371 3.578 -8.575 1.00 0.00 C ATOM 333 C ASP A 23 3.873 3.855 -8.475 1.00 0.00 C ATOM 334 O ASP A 23 4.677 3.175 -9.110 1.00 0.00 O ATOM 335 CB ASP A 23 1.838 4.306 -9.811 1.00 0.00 C ATOM 336 CG ASP A 23 1.362 3.394 -10.943 1.00 0.00 C ATOM 337 OD1 ASP A 23 0.742 2.358 -10.615 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.625 3.753 -12.110 1.00 0.00 O ATOM 0 H ASP A 23 1.355 5.000 -7.421 1.00 0.00 H new ATOM 0 HA ASP A 23 2.174 2.510 -8.672 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.010 4.946 -9.508 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.622 4.959 -10.196 1.00 0.00 H new ATOM 342 N VAL A 24 4.205 4.854 -7.670 1.00 0.00 N ATOM 343 CA VAL A 24 5.595 5.230 -7.478 1.00 0.00 C ATOM 344 C VAL A 24 6.125 4.571 -6.202 1.00 0.00 C ATOM 345 O VAL A 24 5.597 4.802 -5.116 1.00 0.00 O ATOM 346 CB VAL A 24 5.729 6.754 -7.466 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.365 7.324 -6.093 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.137 7.185 -7.881 1.00 0.00 C ATOM 0 H VAL A 24 3.535 5.414 -7.143 1.00 0.00 H new ATOM 0 HA VAL A 24 6.206 4.872 -8.306 1.00 0.00 H new ATOM 0 HB VAL A 24 5.027 7.158 -8.195 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.468 8.409 -6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.335 7.061 -5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.032 6.908 -5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.204 8.273 -7.864 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.865 6.765 -7.187 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.346 6.824 -8.888 1.00 0.00 H new ATOM 358 N GLY A 25 7.162 3.766 -6.377 1.00 0.00 N ATOM 359 CA GLY A 25 7.769 3.073 -5.253 1.00 0.00 C ATOM 360 C GLY A 25 7.036 1.763 -4.956 1.00 0.00 C ATOM 361 O GLY A 25 7.656 0.776 -4.564 1.00 0.00 O ATOM 0 H GLY A 25 7.598 3.578 -7.280 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.817 2.866 -5.471 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.748 3.714 -4.372 1.00 0.00 H new ATOM 365 N SER A 26 5.726 1.798 -5.153 1.00 0.00 N ATOM 366 CA SER A 26 4.902 0.626 -4.910 1.00 0.00 C ATOM 367 C SER A 26 4.466 0.009 -6.241 1.00 0.00 C ATOM 368 O SER A 26 3.369 -0.536 -6.347 1.00 0.00 O ATOM 369 CB SER A 26 3.678 0.979 -4.063 1.00 0.00 C ATOM 370 OG SER A 26 3.840 0.589 -2.702 1.00 0.00 O ATOM 0 H SER A 26 5.215 2.619 -5.478 1.00 0.00 H new ATOM 0 HA SER A 26 5.496 -0.101 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.500 2.053 -4.114 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.797 0.490 -4.478 1.00 0.00 H new ATOM 0 HG SER A 26 3.038 0.833 -2.194 1.00 0.00 H new