USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 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= -4.59! C(o=-6.9!,f=-4.6!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -139:sc= 0.00635 (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 HE2:sc= -1.29! C(o=-1.3!,f=-4.3!) USER MOD Single : A 15 GLN : amide:sc= -2.3! C(o=-2.3!,f=-3!) USER MOD Single : A 26 SER OG : rot -102:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.618 2.434 -2.901 1.00 0.00 N ATOM 93 CA ASP A 7 -18.226 2.319 -2.501 1.00 0.00 C ATOM 94 C ASP A 7 -17.350 3.089 -3.491 1.00 0.00 C ATOM 95 O ASP A 7 -16.327 3.656 -3.110 1.00 0.00 O ATOM 96 CB ASP A 7 -17.771 0.858 -2.504 1.00 0.00 C ATOM 97 CG ASP A 7 -18.065 0.087 -1.217 1.00 0.00 C ATOM 98 OD1 ASP A 7 -17.225 0.174 -0.296 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.126 -0.575 -1.182 1.00 0.00 O ATOM 0 HA ASP A 7 -18.130 2.725 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.254 0.345 -3.336 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.698 0.828 -2.691 1.00 0.00 H new ATOM 103 N SER A 8 -17.784 3.085 -4.743 1.00 0.00 N ATOM 104 CA SER A 8 -17.051 3.775 -5.791 1.00 0.00 C ATOM 105 C SER A 8 -16.628 5.163 -5.305 1.00 0.00 C ATOM 106 O SER A 8 -15.466 5.543 -5.437 1.00 0.00 O ATOM 107 CB SER A 8 -17.891 3.893 -7.065 1.00 0.00 C ATOM 108 OG SER A 8 -17.142 3.559 -8.230 1.00 0.00 O ATOM 0 H SER A 8 -18.634 2.615 -5.055 1.00 0.00 H new ATOM 0 HA SER A 8 -16.161 3.192 -6.027 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.758 3.236 -6.990 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.270 4.911 -7.157 1.00 0.00 H new ATOM 0 HG SER A 8 -17.713 3.645 -9.022 1.00 0.00 H new ATOM 113 N GLY A 9 -17.594 5.883 -4.755 1.00 0.00 N ATOM 114 CA GLY A 9 -17.336 7.221 -4.248 1.00 0.00 C ATOM 115 C GLY A 9 -15.981 7.286 -3.539 1.00 0.00 C ATOM 116 O GLY A 9 -15.368 8.349 -3.463 1.00 0.00 O ATOM 0 H GLY A 9 -18.558 5.565 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.355 7.936 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.127 7.511 -3.556 1.00 0.00 H new ATOM 120 N TYR A 10 -15.555 6.136 -3.039 1.00 0.00 N ATOM 121 CA TYR A 10 -14.285 6.049 -2.338 1.00 0.00 C ATOM 122 C TYR A 10 -13.183 5.529 -3.263 1.00 0.00 C ATOM 123 O TYR A 10 -12.195 6.219 -3.507 1.00 0.00 O ATOM 124 CB TYR A 10 -14.497 5.047 -1.203 1.00 0.00 C ATOM 125 CG TYR A 10 -13.445 3.937 -1.148 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.244 4.155 -0.504 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.698 2.718 -1.743 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.254 3.112 -0.453 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.708 1.673 -1.692 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.535 1.921 -1.049 1.00 0.00 C ATOM 131 OH TYR A 10 -10.600 0.935 -1.001 1.00 0.00 O ATOM 0 H TYR A 10 -16.067 5.256 -3.105 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.978 7.031 -1.976 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.495 5.583 -0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.483 4.594 -1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.047 5.109 -0.038 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.638 2.547 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.310 3.271 0.047 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.893 0.714 -2.154 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.937 0.141 -1.466 1.00 0.00 H new ATOM 140 N GLU A 11 -13.391 4.316 -3.754 1.00 0.00 N ATOM 141 CA GLU A 11 -12.428 3.694 -4.646 1.00 0.00 C ATOM 142 C GLU A 11 -11.940 4.705 -5.687 1.00 0.00 C ATOM 143 O GLU A 11 -10.768 5.081 -5.690 1.00 0.00 O ATOM 144 CB GLU A 11 -13.024 2.458 -5.321 1.00 0.00 C ATOM 145 CG GLU A 11 -11.924 1.491 -5.767 1.00 0.00 C ATOM 146 CD GLU A 11 -12.196 0.964 -7.177 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.924 -0.049 -7.273 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.671 1.584 -8.126 1.00 0.00 O ATOM 0 H GLU A 11 -14.213 3.747 -3.551 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.573 3.367 -4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.699 1.953 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.618 2.761 -6.183 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.959 1.997 -5.744 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.863 0.656 -5.068 1.00 0.00 H new ATOM 153 N VAL A 12 -12.862 5.116 -6.544 1.00 0.00 N ATOM 154 CA VAL A 12 -12.540 6.075 -7.587 1.00 0.00 C ATOM 155 C VAL A 12 -11.891 7.308 -6.955 1.00 0.00 C ATOM 156 O VAL A 12 -11.209 8.074 -7.637 1.00 0.00 O ATOM 157 CB VAL A 12 -13.794 6.408 -8.397 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.879 7.014 -7.504 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.461 7.339 -9.564 1.00 0.00 C ATOM 0 H VAL A 12 -13.833 4.803 -6.538 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.821 5.651 -8.288 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.182 5.478 -8.811 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.760 7.241 -8.105 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.147 6.303 -6.723 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.505 7.930 -7.047 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.370 7.560 -10.124 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.037 8.267 -9.180 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.739 6.855 -10.221 1.00 0.00 H new ATOM 169 N HIS A 13 -12.127 7.465 -5.662 1.00 0.00 N ATOM 170 CA HIS A 13 -11.573 8.593 -4.931 1.00 0.00 C ATOM 171 C HIS A 13 -10.160 8.254 -4.457 1.00 0.00 C ATOM 172 O HIS A 13 -9.181 8.781 -4.982 1.00 0.00 O ATOM 173 CB HIS A 13 -12.501 9.006 -3.786 1.00 0.00 C ATOM 174 CG HIS A 13 -13.206 10.322 -4.010 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.395 10.652 -3.383 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.878 11.386 -4.798 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.757 11.862 -3.783 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.816 12.315 -4.661 1.00 0.00 N ATOM 0 H HIS A 13 -12.695 6.830 -5.100 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.498 9.458 -5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.248 8.226 -3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.920 9.069 -2.866 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.906 10.064 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.003 11.460 -5.427 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.642 12.396 -3.469 1.00 0.00 H new ATOM 186 N HIS A 14 -10.096 7.374 -3.467 1.00 0.00 N ATOM 187 CA HIS A 14 -8.818 6.958 -2.915 1.00 0.00 C ATOM 188 C HIS A 14 -7.716 7.179 -3.952 1.00 0.00 C ATOM 189 O HIS A 14 -6.754 7.903 -3.697 1.00 0.00 O ATOM 190 CB HIS A 14 -8.886 5.512 -2.420 1.00 0.00 C ATOM 191 CG HIS A 14 -7.836 5.167 -1.391 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.738 5.857 -0.971 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.853 3.985 -0.670 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.119 5.139 -0.043 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.808 3.977 0.144 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.910 6.938 -3.033 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.577 7.568 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.872 5.331 -1.993 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.779 4.841 -3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.592 3.203 -0.757 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.218 5.427 0.478 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.562 3.232 0.796 1.00 0.00 H new ATOM 203 N GLN A 15 -7.891 6.542 -5.100 1.00 0.00 N ATOM 204 CA GLN A 15 -6.923 6.659 -6.177 1.00 0.00 C ATOM 205 C GLN A 15 -6.576 8.129 -6.420 1.00 0.00 C ATOM 206 O GLN A 15 -5.654 8.436 -7.174 1.00 0.00 O ATOM 207 CB GLN A 15 -7.443 6.001 -7.456 1.00 0.00 C ATOM 208 CG GLN A 15 -6.289 5.460 -8.303 1.00 0.00 C ATOM 209 CD GLN A 15 -6.246 3.931 -8.262 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.336 3.324 -7.724 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.280 3.346 -8.860 1.00 0.00 N ATOM 0 H GLN A 15 -8.690 5.943 -5.308 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.015 6.134 -5.881 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.123 5.189 -7.200 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.015 6.726 -8.035 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.401 5.796 -9.334 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.345 5.864 -7.937 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.008 3.915 -9.291 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.345 2.328 -8.887 1.00 0.00 H new ATOM 218 N LYS A 16 -7.332 8.999 -5.767 1.00 0.00 N ATOM 219 CA LYS A 16 -7.115 10.430 -5.903 1.00 0.00 C ATOM 220 C LYS A 16 -5.634 10.692 -6.185 1.00 0.00 C ATOM 221 O LYS A 16 -5.294 11.596 -6.945 1.00 0.00 O ATOM 222 CB LYS A 16 -7.649 11.170 -4.676 1.00 0.00 C ATOM 223 CG LYS A 16 -6.513 11.859 -3.913 1.00 0.00 C ATOM 224 CD LYS A 16 -6.387 11.296 -2.495 1.00 0.00 C ATOM 225 CE LYS A 16 -5.365 10.159 -2.446 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.576 9.326 -1.241 1.00 0.00 N ATOM 0 H LYS A 16 -8.096 8.741 -5.142 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.675 10.823 -6.752 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.386 11.911 -4.986 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.161 10.468 -4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.574 11.721 -4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.699 12.932 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.087 12.089 -1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.357 10.933 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.453 9.543 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.355 10.569 -2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.656 9.075 -0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.136 9.858 -0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.085 8.458 -1.504 1.00 0.00 H new ATOM 236 N LEU A 17 -4.793 9.885 -5.554 1.00 0.00 N ATOM 237 CA LEU A 17 -3.356 10.019 -5.726 1.00 0.00 C ATOM 238 C LEU A 17 -2.687 8.670 -5.453 1.00 0.00 C ATOM 239 O LEU A 17 -1.524 8.470 -5.798 1.00 0.00 O ATOM 240 CB LEU A 17 -2.817 11.160 -4.862 1.00 0.00 C ATOM 241 CG LEU A 17 -2.597 12.495 -5.577 1.00 0.00 C ATOM 242 CD1 LEU A 17 -3.050 13.666 -4.702 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.141 12.645 -6.024 1.00 0.00 C ATOM 0 H LEU A 17 -5.079 9.136 -4.923 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.118 10.291 -6.754 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.509 11.322 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.870 10.843 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.213 12.506 -6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.883 14.603 -5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.111 13.562 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.479 13.669 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.012 13.602 -6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.487 12.604 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.885 11.836 -6.709 1.00 0.00 H new ATOM 254 N VAL A 18 -3.450 7.781 -4.834 1.00 0.00 N ATOM 255 CA VAL A 18 -2.944 6.459 -4.510 1.00 0.00 C ATOM 256 C VAL A 18 -2.106 5.937 -5.679 1.00 0.00 C ATOM 257 O VAL A 18 -0.886 5.822 -5.570 1.00 0.00 O ATOM 258 CB VAL A 18 -4.105 5.529 -4.145 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.589 4.194 -3.609 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.046 6.198 -3.142 1.00 0.00 C ATOM 0 H VAL A 18 -4.414 7.951 -4.549 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.293 6.503 -3.637 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.673 5.327 -5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.433 3.552 -3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.978 3.708 -4.370 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.987 4.368 -2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.862 5.517 -2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.495 6.443 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.452 7.111 -3.577 1.00 0.00 H new ATOM 270 N PHE A 19 -2.794 5.634 -6.771 1.00 0.00 N ATOM 271 CA PHE A 19 -2.128 5.128 -7.959 1.00 0.00 C ATOM 272 C PHE A 19 -0.921 5.995 -8.323 1.00 0.00 C ATOM 273 O PHE A 19 -0.056 5.573 -9.088 1.00 0.00 O ATOM 274 CB PHE A 19 -3.145 5.186 -9.100 1.00 0.00 C ATOM 275 CG PHE A 19 -3.430 6.601 -9.608 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.575 7.625 -8.724 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.539 6.835 -10.944 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.840 8.938 -9.196 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.804 8.148 -11.415 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.949 9.172 -10.531 1.00 0.00 C ATOM 0 H PHE A 19 -3.806 5.729 -6.857 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.772 4.113 -7.782 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.780 4.580 -9.929 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.079 4.737 -8.763 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.489 7.439 -7.664 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.424 6.022 -11.646 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.955 9.751 -8.494 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.890 8.334 -12.475 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.151 10.171 -10.890 1.00 0.00 H new ATOM 289 N PHE A 20 -0.900 7.193 -7.756 1.00 0.00 N ATOM 290 CA PHE A 20 0.186 8.123 -8.010 1.00 0.00 C ATOM 291 C PHE A 20 1.264 8.017 -6.929 1.00 0.00 C ATOM 292 O PHE A 20 2.392 7.615 -7.209 1.00 0.00 O ATOM 293 CB PHE A 20 -0.413 9.529 -7.980 1.00 0.00 C ATOM 294 CG PHE A 20 0.326 10.541 -8.861 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.670 10.431 -9.040 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.361 11.546 -9.463 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.355 11.369 -9.857 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.324 12.485 -10.281 1.00 0.00 C ATOM 299 CZ PHE A 20 1.668 12.376 -10.460 1.00 0.00 C ATOM 0 H PHE A 20 -1.619 7.540 -7.121 1.00 0.00 H new ATOM 0 HA PHE A 20 0.650 7.899 -8.970 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.454 9.476 -8.300 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.414 9.890 -6.952 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.215 9.631 -8.561 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.428 11.632 -9.320 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.422 11.283 -10.000 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.222 13.284 -10.760 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.190 13.089 -11.081 1.00 0.00 H new ATOM 308 N ALA A 21 0.878 8.385 -5.717 1.00 0.00 N ATOM 309 CA ALA A 21 1.796 8.336 -4.592 1.00 0.00 C ATOM 310 C ALA A 21 2.158 6.879 -4.297 1.00 0.00 C ATOM 311 O ALA A 21 3.238 6.595 -3.781 1.00 0.00 O ATOM 312 CB ALA A 21 1.166 9.036 -3.386 1.00 0.00 C ATOM 0 H ALA A 21 -0.059 8.719 -5.489 1.00 0.00 H new ATOM 0 HA ALA A 21 2.720 8.864 -4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.855 8.999 -2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.956 10.076 -3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.237 8.533 -3.118 1.00 0.00 H new ATOM 318 N GLU A 22 1.233 5.992 -4.636 1.00 0.00 N ATOM 319 CA GLU A 22 1.439 4.572 -4.414 1.00 0.00 C ATOM 320 C GLU A 22 2.327 3.987 -5.514 1.00 0.00 C ATOM 321 O GLU A 22 2.918 2.923 -5.338 1.00 0.00 O ATOM 322 CB GLU A 22 0.105 3.830 -4.333 1.00 0.00 C ATOM 323 CG GLU A 22 0.198 2.636 -3.379 1.00 0.00 C ATOM 324 CD GLU A 22 1.317 1.682 -3.802 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.263 1.223 -4.963 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.203 1.436 -2.954 1.00 0.00 O ATOM 0 H GLU A 22 0.338 6.231 -5.063 1.00 0.00 H new ATOM 0 HA GLU A 22 1.946 4.443 -3.458 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.674 4.512 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.184 3.485 -5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.381 2.990 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.753 2.103 -3.364 1.00 0.00 H new ATOM 331 N ASP A 23 2.391 4.707 -6.624 1.00 0.00 N ATOM 332 CA ASP A 23 3.197 4.271 -7.752 1.00 0.00 C ATOM 333 C ASP A 23 4.624 4.795 -7.587 1.00 0.00 C ATOM 334 O ASP A 23 5.587 4.070 -7.835 1.00 0.00 O ATOM 335 CB ASP A 23 2.642 4.820 -9.069 1.00 0.00 C ATOM 336 CG ASP A 23 1.766 3.846 -9.858 1.00 0.00 C ATOM 337 OD1 ASP A 23 0.789 3.348 -9.260 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.093 3.620 -11.043 1.00 0.00 O ATOM 0 H ASP A 23 1.898 5.589 -6.767 1.00 0.00 H new ATOM 0 HA ASP A 23 3.179 3.181 -7.778 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.060 5.717 -8.855 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.478 5.125 -9.699 1.00 0.00 H new ATOM 342 N VAL A 24 4.717 6.049 -7.168 1.00 0.00 N ATOM 343 CA VAL A 24 6.012 6.676 -6.965 1.00 0.00 C ATOM 344 C VAL A 24 6.763 5.940 -5.855 1.00 0.00 C ATOM 345 O VAL A 24 7.842 5.395 -6.087 1.00 0.00 O ATOM 346 CB VAL A 24 5.830 8.167 -6.676 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.914 8.385 -5.469 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.182 8.855 -6.470 1.00 0.00 C ATOM 0 H VAL A 24 3.917 6.647 -6.964 1.00 0.00 H new ATOM 0 HA VAL A 24 6.617 6.604 -7.869 1.00 0.00 H new ATOM 0 HB VAL A 24 5.352 8.620 -7.545 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.802 9.454 -5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.936 7.947 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.351 7.910 -4.590 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.024 9.914 -6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.699 8.396 -5.627 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.787 8.745 -7.370 1.00 0.00 H new ATOM 358 N GLY A 25 6.163 5.946 -4.674 1.00 0.00 N ATOM 359 CA GLY A 25 6.764 5.285 -3.527 1.00 0.00 C ATOM 360 C GLY A 25 6.687 3.763 -3.670 1.00 0.00 C ATOM 361 O GLY A 25 7.257 3.031 -2.862 1.00 0.00 O ATOM 0 H GLY A 25 5.268 6.397 -4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.805 5.593 -3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.253 5.595 -2.615 1.00 0.00 H new ATOM 365 N SER A 26 5.976 3.333 -4.701 1.00 0.00 N ATOM 366 CA SER A 26 5.817 1.911 -4.960 1.00 0.00 C ATOM 367 C SER A 26 7.182 1.222 -4.947 1.00 0.00 C ATOM 368 O SER A 26 7.305 0.089 -4.483 1.00 0.00 O ATOM 369 CB SER A 26 5.114 1.670 -6.296 1.00 0.00 C ATOM 370 OG SER A 26 6.016 1.224 -7.303 1.00 0.00 O ATOM 0 H SER A 26 5.503 3.943 -5.367 1.00 0.00 H new ATOM 0 HA SER A 26 5.195 1.487 -4.172 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.326 0.929 -6.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.633 2.592 -6.623 1.00 0.00 H new ATOM 0 HG SER A 26 6.233 1.969 -7.902 1.00 0.00 H new