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 Set 1.1: A 14 HIS :FLIP no HD1:sc= -4.74! C(o=-7.2!,f=-4.7!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.19) USER MOD Single : A 15 GLN : amide:sc= -2.25! C(o=-2.2!,f=-2.9!) USER MOD Single : A 26 SER OG : rot 76:sc= 0.515 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -17.369 0.036 -4.436 1.00 0.00 N ATOM 93 CA ASP A 7 -16.125 0.764 -4.624 1.00 0.00 C ATOM 94 C ASP A 7 -16.431 2.256 -4.772 1.00 0.00 C ATOM 95 O ASP A 7 -15.784 3.091 -4.141 1.00 0.00 O ATOM 96 CB ASP A 7 -15.400 0.303 -5.890 1.00 0.00 C ATOM 97 CG ASP A 7 -15.817 1.025 -7.173 1.00 0.00 C ATOM 98 OD1 ASP A 7 -15.559 2.245 -7.245 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.384 0.339 -8.052 1.00 0.00 O ATOM 0 HA ASP A 7 -15.491 0.576 -3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.328 0.439 -5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.571 -0.766 -6.020 1.00 0.00 H new ATOM 103 N SER A 8 -17.418 2.545 -5.608 1.00 0.00 N ATOM 104 CA SER A 8 -17.817 3.922 -5.846 1.00 0.00 C ATOM 105 C SER A 8 -18.126 4.614 -4.517 1.00 0.00 C ATOM 106 O SER A 8 -18.919 4.113 -3.721 1.00 0.00 O ATOM 107 CB SER A 8 -19.031 3.989 -6.775 1.00 0.00 C ATOM 108 OG SER A 8 -19.092 5.224 -7.483 1.00 0.00 O ATOM 0 H SER A 8 -17.953 1.850 -6.128 1.00 0.00 H new ATOM 0 HA SER A 8 -16.991 4.439 -6.334 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.989 3.164 -7.487 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.942 3.860 -6.191 1.00 0.00 H new ATOM 0 HG SER A 8 -19.879 5.228 -8.067 1.00 0.00 H new ATOM 113 N GLY A 9 -17.484 5.756 -4.318 1.00 0.00 N ATOM 114 CA GLY A 9 -17.679 6.522 -3.100 1.00 0.00 C ATOM 115 C GLY A 9 -16.374 6.640 -2.309 1.00 0.00 C ATOM 116 O GLY A 9 -16.307 7.365 -1.317 1.00 0.00 O ATOM 0 H GLY A 9 -16.828 6.169 -4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.049 7.517 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.440 6.043 -2.483 1.00 0.00 H new ATOM 120 N TYR A 10 -15.369 5.914 -2.778 1.00 0.00 N ATOM 121 CA TYR A 10 -14.071 5.926 -2.127 1.00 0.00 C ATOM 122 C TYR A 10 -12.991 5.352 -3.046 1.00 0.00 C ATOM 123 O TYR A 10 -11.851 5.813 -3.037 1.00 0.00 O ATOM 124 CB TYR A 10 -14.207 5.029 -0.896 1.00 0.00 C ATOM 125 CG TYR A 10 -15.459 4.151 -0.901 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.554 3.090 -1.779 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.495 4.418 -0.029 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.732 2.263 -1.785 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.672 3.591 -0.035 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.733 2.555 -0.912 1.00 0.00 C ATOM 131 OH TYR A 10 -18.847 1.774 -0.917 1.00 0.00 O ATOM 0 H TYR A 10 -15.428 5.314 -3.601 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.780 6.945 -1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.327 4.389 -0.827 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.218 5.654 -0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.744 2.880 -2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.422 5.248 0.658 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.819 1.430 -2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.489 3.789 0.643 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.477 2.099 -0.241 1.00 0.00 H new ATOM 140 N GLU A 11 -13.389 4.350 -3.818 1.00 0.00 N ATOM 141 CA GLU A 11 -12.469 3.707 -4.741 1.00 0.00 C ATOM 142 C GLU A 11 -11.956 4.718 -5.770 1.00 0.00 C ATOM 143 O GLU A 11 -10.767 5.033 -5.795 1.00 0.00 O ATOM 144 CB GLU A 11 -13.130 2.513 -5.431 1.00 0.00 C ATOM 145 CG GLU A 11 -12.101 1.429 -5.756 1.00 0.00 C ATOM 146 CD GLU A 11 -12.283 0.910 -7.185 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.172 1.745 -8.109 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.530 -0.307 -7.319 1.00 0.00 O ATOM 0 H GLU A 11 -14.335 3.969 -3.823 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.618 3.332 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.907 2.101 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.618 2.843 -6.348 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.095 1.830 -5.637 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.201 0.604 -5.050 1.00 0.00 H new ATOM 153 N VAL A 12 -12.877 5.196 -6.593 1.00 0.00 N ATOM 154 CA VAL A 12 -12.533 6.164 -7.621 1.00 0.00 C ATOM 155 C VAL A 12 -11.860 7.374 -6.970 1.00 0.00 C ATOM 156 O VAL A 12 -11.083 8.077 -7.614 1.00 0.00 O ATOM 157 CB VAL A 12 -13.777 6.534 -8.429 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.932 6.932 -7.507 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.469 7.650 -9.432 1.00 0.00 C ATOM 0 H VAL A 12 -13.862 4.931 -6.569 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.821 5.736 -8.326 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.084 5.652 -8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.804 7.190 -8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.178 6.097 -6.850 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.638 7.792 -6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.371 7.894 -9.993 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.124 8.535 -8.897 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.692 7.317 -10.120 1.00 0.00 H new ATOM 169 N HIS A 13 -12.184 7.581 -5.701 1.00 0.00 N ATOM 170 CA HIS A 13 -11.619 8.694 -4.958 1.00 0.00 C ATOM 171 C HIS A 13 -10.213 8.331 -4.475 1.00 0.00 C ATOM 172 O HIS A 13 -9.226 8.882 -4.958 1.00 0.00 O ATOM 173 CB HIS A 13 -12.550 9.108 -3.814 1.00 0.00 C ATOM 174 CG HIS A 13 -13.222 10.444 -4.024 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.465 10.748 -3.497 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.812 11.551 -4.707 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.780 11.985 -3.854 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.754 12.480 -4.604 1.00 0.00 N ATOM 0 H HIS A 13 -12.830 6.997 -5.170 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.527 9.562 -5.610 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.316 8.343 -3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.977 9.142 -2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.879 11.654 -5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.689 12.509 -3.596 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.717 13.412 -5.018 1.00 0.00 H new ATOM 186 N HIS A 14 -10.168 7.404 -3.529 1.00 0.00 N ATOM 187 CA HIS A 14 -8.899 6.961 -2.977 1.00 0.00 C ATOM 188 C HIS A 14 -7.785 7.194 -3.998 1.00 0.00 C ATOM 189 O HIS A 14 -6.812 7.892 -3.713 1.00 0.00 O ATOM 190 CB HIS A 14 -8.987 5.503 -2.519 1.00 0.00 C ATOM 191 CG HIS A 14 -7.920 5.107 -1.524 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.807 5.771 -1.101 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.937 3.900 -0.849 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.176 5.010 -0.214 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.876 3.849 -0.057 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.989 6.948 -3.131 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.659 7.548 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.967 5.331 -2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.915 4.854 -3.391 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.687 3.130 -0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.261 5.267 0.298 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.626 3.077 0.562 1.00 0.00 H new ATOM 203 N GLN A 15 -7.964 6.600 -5.168 1.00 0.00 N ATOM 204 CA GLN A 15 -6.986 6.734 -6.234 1.00 0.00 C ATOM 205 C GLN A 15 -6.607 8.204 -6.424 1.00 0.00 C ATOM 206 O GLN A 15 -5.670 8.518 -7.158 1.00 0.00 O ATOM 207 CB GLN A 15 -7.509 6.130 -7.539 1.00 0.00 C ATOM 208 CG GLN A 15 -6.359 5.585 -8.389 1.00 0.00 C ATOM 209 CD GLN A 15 -6.351 4.055 -8.385 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.463 3.416 -7.844 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.387 3.506 -9.013 1.00 0.00 N ATOM 0 H GLN A 15 -8.773 6.024 -5.402 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.091 6.181 -5.950 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.213 5.329 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.055 6.887 -8.102 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.454 5.949 -9.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.410 5.958 -8.005 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.095 4.100 -9.445 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.474 2.491 -9.063 1.00 0.00 H new ATOM 218 N LYS A 16 -7.355 9.066 -5.750 1.00 0.00 N ATOM 219 CA LYS A 16 -7.110 10.497 -5.835 1.00 0.00 C ATOM 220 C LYS A 16 -5.628 10.739 -6.134 1.00 0.00 C ATOM 221 O LYS A 16 -5.284 11.654 -6.880 1.00 0.00 O ATOM 222 CB LYS A 16 -7.604 11.202 -4.571 1.00 0.00 C ATOM 223 CG LYS A 16 -6.439 11.826 -3.800 1.00 0.00 C ATOM 224 CD LYS A 16 -6.311 11.207 -2.406 1.00 0.00 C ATOM 225 CE LYS A 16 -5.301 10.058 -2.407 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.477 9.212 -1.206 1.00 0.00 N ATOM 0 H LYS A 16 -8.131 8.801 -5.143 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.678 10.932 -6.657 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.323 11.976 -4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.126 10.489 -3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.512 11.679 -4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.591 12.902 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.999 11.970 -1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.283 10.841 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.429 9.455 -3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.287 10.457 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.784 8.437 -1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.333 9.787 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.439 8.816 -1.198 1.00 0.00 H new ATOM 236 N LEU A 17 -4.792 9.902 -5.537 1.00 0.00 N ATOM 237 CA LEU A 17 -3.356 10.013 -5.730 1.00 0.00 C ATOM 238 C LEU A 17 -2.707 8.649 -5.492 1.00 0.00 C ATOM 239 O LEU A 17 -1.548 8.438 -5.852 1.00 0.00 O ATOM 240 CB LEU A 17 -2.783 11.129 -4.854 1.00 0.00 C ATOM 241 CG LEU A 17 -2.590 12.485 -5.536 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.843 13.633 -4.555 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.208 12.581 -6.185 1.00 0.00 C ATOM 0 H LEU A 17 -5.082 9.144 -4.919 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.130 10.298 -6.757 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.443 11.266 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.819 10.800 -4.465 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.327 12.574 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.699 14.586 -5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.865 13.573 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.145 13.559 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.097 13.555 -6.663 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.439 12.461 -5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.102 11.796 -6.933 1.00 0.00 H new ATOM 254 N VAL A 18 -3.479 7.759 -4.889 1.00 0.00 N ATOM 255 CA VAL A 18 -2.994 6.420 -4.599 1.00 0.00 C ATOM 256 C VAL A 18 -2.167 5.914 -5.783 1.00 0.00 C ATOM 257 O VAL A 18 -0.943 5.822 -5.695 1.00 0.00 O ATOM 258 CB VAL A 18 -4.167 5.501 -4.253 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.670 4.143 -3.752 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.094 6.157 -3.227 1.00 0.00 C ATOM 0 H VAL A 18 -4.438 7.938 -4.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.340 6.432 -3.727 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.741 5.333 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.524 3.509 -3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.070 3.667 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.062 4.285 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.919 5.483 -2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.536 6.369 -2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.488 7.088 -3.635 1.00 0.00 H new ATOM 270 N PHE A 19 -2.868 5.601 -6.861 1.00 0.00 N ATOM 271 CA PHE A 19 -2.214 5.106 -8.061 1.00 0.00 C ATOM 272 C PHE A 19 -0.971 5.937 -8.390 1.00 0.00 C ATOM 273 O PHE A 19 -0.097 5.485 -9.128 1.00 0.00 O ATOM 274 CB PHE A 19 -3.220 5.242 -9.207 1.00 0.00 C ATOM 275 CG PHE A 19 -3.453 6.684 -9.664 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.655 7.664 -8.743 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.457 6.985 -10.990 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.871 9.002 -9.167 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.671 8.323 -11.415 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.875 9.304 -10.494 1.00 0.00 C ATOM 0 H PHE A 19 -3.883 5.680 -6.930 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.900 4.072 -7.914 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.869 4.655 -10.056 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.172 4.813 -8.894 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.651 7.425 -7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.297 6.206 -11.721 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.032 9.780 -8.436 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.672 8.562 -12.468 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.040 10.322 -10.816 1.00 0.00 H new ATOM 289 N PHE A 20 -0.932 7.133 -7.824 1.00 0.00 N ATOM 290 CA PHE A 20 0.189 8.030 -8.047 1.00 0.00 C ATOM 291 C PHE A 20 1.226 7.900 -6.929 1.00 0.00 C ATOM 292 O PHE A 20 2.319 7.379 -7.148 1.00 0.00 O ATOM 293 CB PHE A 20 -0.370 9.455 -8.046 1.00 0.00 C ATOM 294 CG PHE A 20 0.370 10.413 -8.982 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.630 10.119 -9.398 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.236 11.557 -9.398 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.316 11.009 -10.267 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.450 12.447 -10.267 1.00 0.00 C ATOM 299 CZ PHE A 20 1.711 12.155 -10.683 1.00 0.00 C ATOM 0 H PHE A 20 -1.659 7.503 -7.211 1.00 0.00 H new ATOM 0 HA PHE A 20 0.678 7.786 -8.990 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.421 9.422 -8.333 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.328 9.850 -7.031 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.109 9.209 -9.068 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.238 11.789 -9.068 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.317 10.776 -10.598 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.030 13.356 -10.597 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.232 12.832 -11.343 1.00 0.00 H new ATOM 308 N ALA A 21 0.846 8.382 -5.755 1.00 0.00 N ATOM 309 CA ALA A 21 1.729 8.327 -4.602 1.00 0.00 C ATOM 310 C ALA A 21 2.095 6.868 -4.315 1.00 0.00 C ATOM 311 O ALA A 21 3.176 6.587 -3.802 1.00 0.00 O ATOM 312 CB ALA A 21 1.052 9.003 -3.408 1.00 0.00 C ATOM 0 H ALA A 21 -0.061 8.812 -5.577 1.00 0.00 H new ATOM 0 HA ALA A 21 2.655 8.867 -4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.714 8.962 -2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.838 10.044 -3.652 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.121 8.486 -3.177 1.00 0.00 H new ATOM 318 N GLU A 22 1.172 5.981 -4.659 1.00 0.00 N ATOM 319 CA GLU A 22 1.385 4.561 -4.445 1.00 0.00 C ATOM 320 C GLU A 22 2.448 4.033 -5.408 1.00 0.00 C ATOM 321 O GLU A 22 3.180 3.098 -5.082 1.00 0.00 O ATOM 322 CB GLU A 22 0.076 3.782 -4.591 1.00 0.00 C ATOM 323 CG GLU A 22 0.130 2.465 -3.814 1.00 0.00 C ATOM 324 CD GLU A 22 1.311 1.606 -4.273 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.467 1.466 -5.505 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.033 1.111 -3.381 1.00 0.00 O ATOM 0 H GLU A 22 0.276 6.219 -5.084 1.00 0.00 H new ATOM 0 HA GLU A 22 1.743 4.417 -3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.754 4.388 -4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.114 3.579 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.218 2.671 -2.747 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.801 1.916 -3.956 1.00 0.00 H new ATOM 331 N ASP A 23 2.502 4.651 -6.578 1.00 0.00 N ATOM 332 CA ASP A 23 3.464 4.256 -7.593 1.00 0.00 C ATOM 333 C ASP A 23 4.835 4.838 -7.244 1.00 0.00 C ATOM 334 O ASP A 23 5.855 4.169 -7.397 1.00 0.00 O ATOM 335 CB ASP A 23 3.063 4.785 -8.971 1.00 0.00 C ATOM 336 CG ASP A 23 3.477 3.901 -10.149 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.879 2.748 -9.880 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.382 4.397 -11.292 1.00 0.00 O ATOM 0 H ASP A 23 1.894 5.424 -6.847 1.00 0.00 H new ATOM 0 HA ASP A 23 3.495 3.167 -7.621 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.981 4.911 -8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.502 5.773 -9.106 1.00 0.00 H new ATOM 342 N VAL A 24 4.814 6.081 -6.782 1.00 0.00 N ATOM 343 CA VAL A 24 6.043 6.761 -6.411 1.00 0.00 C ATOM 344 C VAL A 24 6.284 6.586 -4.910 1.00 0.00 C ATOM 345 O VAL A 24 7.170 5.836 -4.503 1.00 0.00 O ATOM 346 CB VAL A 24 5.978 8.228 -6.839 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.919 8.498 -8.015 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.544 8.637 -7.180 1.00 0.00 C ATOM 0 H VAL A 24 3.966 6.633 -6.657 1.00 0.00 H new ATOM 0 HA VAL A 24 6.895 6.322 -6.930 1.00 0.00 H new ATOM 0 HB VAL A 24 6.309 8.837 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.854 9.548 -8.300 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.943 8.264 -7.723 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.632 7.874 -8.861 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.526 9.684 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.174 8.018 -7.997 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.909 8.500 -6.305 1.00 0.00 H new ATOM 358 N GLY A 25 5.481 7.291 -4.128 1.00 0.00 N ATOM 359 CA GLY A 25 5.595 7.224 -2.681 1.00 0.00 C ATOM 360 C GLY A 25 5.979 5.815 -2.226 1.00 0.00 C ATOM 361 O GLY A 25 6.665 5.648 -1.219 1.00 0.00 O ATOM 0 H GLY A 25 4.748 7.912 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.344 7.938 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.648 7.512 -2.224 1.00 0.00 H new ATOM 365 N SER A 26 5.519 4.836 -2.992 1.00 0.00 N ATOM 366 CA SER A 26 5.806 3.446 -2.680 1.00 0.00 C ATOM 367 C SER A 26 7.258 3.299 -2.223 1.00 0.00 C ATOM 368 O SER A 26 7.583 2.396 -1.454 1.00 0.00 O ATOM 369 CB SER A 26 5.537 2.544 -3.887 1.00 0.00 C ATOM 370 OG SER A 26 4.433 1.670 -3.665 1.00 0.00 O ATOM 0 H SER A 26 4.950 4.978 -3.827 1.00 0.00 H new ATOM 0 HA SER A 26 5.145 3.135 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.340 3.161 -4.764 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.428 1.955 -4.105 1.00 0.00 H new ATOM 0 HG SER A 26 3.596 2.172 -3.751 1.00 0.00 H new