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 : no HE2:sc= -6.34! C(o=-14!,f=-14!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -115:sc= -8.03! (180deg=-6.67!) 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 14 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.098) USER MOD Single : A 15 GLN : amide:sc= -2.04 X(o=-2,f=-2.4!) USER MOD Single : A 26 SER OG : rot 122:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.492 8.299 0.370 1.00 0.00 N ATOM 93 CA ASP A 7 -18.672 7.219 -0.152 1.00 0.00 C ATOM 94 C ASP A 7 -17.841 7.741 -1.328 1.00 0.00 C ATOM 95 O ASP A 7 -16.618 7.833 -1.235 1.00 0.00 O ATOM 96 CB ASP A 7 -19.539 6.066 -0.660 1.00 0.00 C ATOM 97 CG ASP A 7 -20.761 5.746 0.202 1.00 0.00 C ATOM 98 OD1 ASP A 7 -21.450 6.714 0.590 1.00 0.00 O ATOM 99 OD2 ASP A 7 -20.978 4.541 0.455 1.00 0.00 O ATOM 0 HA ASP A 7 -18.032 6.860 0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.877 6.303 -1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -18.921 5.171 -0.733 1.00 0.00 H new ATOM 103 N SER A 8 -18.540 8.067 -2.405 1.00 0.00 N ATOM 104 CA SER A 8 -17.881 8.575 -3.598 1.00 0.00 C ATOM 105 C SER A 8 -16.528 9.185 -3.228 1.00 0.00 C ATOM 106 O SER A 8 -15.508 8.853 -3.830 1.00 0.00 O ATOM 107 CB SER A 8 -18.754 9.611 -4.309 1.00 0.00 C ATOM 108 OG SER A 8 -18.183 10.033 -5.544 1.00 0.00 O ATOM 0 H SER A 8 -19.554 7.990 -2.477 1.00 0.00 H new ATOM 0 HA SER A 8 -17.722 7.742 -4.283 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.742 9.188 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.893 10.475 -3.660 1.00 0.00 H new ATOM 0 HG SER A 8 -18.771 10.693 -5.968 1.00 0.00 H new ATOM 113 N GLY A 9 -16.561 10.066 -2.239 1.00 0.00 N ATOM 114 CA GLY A 9 -15.351 10.727 -1.782 1.00 0.00 C ATOM 115 C GLY A 9 -14.179 9.744 -1.726 1.00 0.00 C ATOM 116 O GLY A 9 -13.022 10.148 -1.825 1.00 0.00 O ATOM 0 H GLY A 9 -17.409 10.338 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.107 11.552 -2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.518 11.157 -0.794 1.00 0.00 H new ATOM 120 N TYR A 10 -14.521 8.474 -1.568 1.00 0.00 N ATOM 121 CA TYR A 10 -13.511 7.430 -1.498 1.00 0.00 C ATOM 122 C TYR A 10 -13.411 6.676 -2.824 1.00 0.00 C ATOM 123 O TYR A 10 -13.473 7.280 -3.894 1.00 0.00 O ATOM 124 CB TYR A 10 -13.980 6.464 -0.408 1.00 0.00 C ATOM 125 CG TYR A 10 -15.109 5.530 -0.849 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.773 5.761 -2.035 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.462 4.455 -0.059 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.835 4.883 -2.450 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.525 3.575 -0.474 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.159 3.833 -1.649 1.00 0.00 C ATOM 131 OH TYR A 10 -18.162 3.003 -2.040 1.00 0.00 O ATOM 0 H TYR A 10 -15.483 8.144 -1.486 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.531 7.856 -1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.132 5.863 -0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.315 7.040 0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.496 6.602 -2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.942 4.273 0.870 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.363 5.054 -3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.812 2.730 0.134 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.282 2.297 -1.371 1.00 0.00 H new ATOM 140 N GLU A 11 -13.256 5.365 -2.713 1.00 0.00 N ATOM 141 CA GLU A 11 -13.145 4.521 -3.890 1.00 0.00 C ATOM 142 C GLU A 11 -12.483 5.290 -5.035 1.00 0.00 C ATOM 143 O GLU A 11 -11.267 5.238 -5.201 1.00 0.00 O ATOM 144 CB GLU A 11 -14.515 3.983 -4.309 1.00 0.00 C ATOM 145 CG GLU A 11 -14.497 3.512 -5.765 1.00 0.00 C ATOM 146 CD GLU A 11 -15.212 2.169 -5.916 1.00 0.00 C ATOM 147 OE1 GLU A 11 -14.843 1.241 -5.164 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.112 2.098 -6.780 1.00 0.00 O ATOM 0 H GLU A 11 -13.205 4.866 -1.825 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.516 3.666 -3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.799 3.156 -3.659 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.269 4.760 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.979 4.257 -6.398 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.467 3.420 -6.108 1.00 0.00 H new ATOM 153 N VAL A 12 -13.316 5.986 -5.796 1.00 0.00 N ATOM 154 CA VAL A 12 -12.828 6.766 -6.920 1.00 0.00 C ATOM 155 C VAL A 12 -11.567 7.524 -6.500 1.00 0.00 C ATOM 156 O VAL A 12 -10.643 7.687 -7.296 1.00 0.00 O ATOM 157 CB VAL A 12 -13.934 7.686 -7.440 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.883 9.049 -6.746 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.851 7.841 -8.960 1.00 0.00 C ATOM 0 H VAL A 12 -14.326 6.026 -5.656 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.554 6.112 -7.748 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.893 7.224 -7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.679 9.685 -7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.015 8.916 -5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.918 9.519 -6.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.649 8.500 -9.303 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.886 8.269 -9.230 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.959 6.864 -9.432 1.00 0.00 H new ATOM 169 N HIS A 13 -11.569 7.968 -5.252 1.00 0.00 N ATOM 170 CA HIS A 13 -10.438 8.704 -4.717 1.00 0.00 C ATOM 171 C HIS A 13 -9.232 7.772 -4.588 1.00 0.00 C ATOM 172 O HIS A 13 -8.249 7.920 -5.311 1.00 0.00 O ATOM 173 CB HIS A 13 -10.807 9.382 -3.397 1.00 0.00 C ATOM 174 CG HIS A 13 -11.026 10.871 -3.510 1.00 0.00 C ATOM 175 ND1 HIS A 13 -11.173 11.695 -2.406 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.118 11.678 -4.607 1.00 0.00 C ATOM 177 CE1 HIS A 13 -11.349 12.937 -2.832 1.00 0.00 C ATOM 178 NE2 HIS A 13 -11.314 12.925 -4.196 1.00 0.00 N ATOM 0 H HIS A 13 -12.338 7.832 -4.595 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.162 9.503 -5.405 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.713 8.921 -3.005 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.015 9.196 -2.671 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -11.150 11.396 -1.431 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.044 11.356 -5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.495 13.807 -2.209 1.00 0.00 H new ATOM 186 N HIS A 14 -9.348 6.831 -3.662 1.00 0.00 N ATOM 187 CA HIS A 14 -8.280 5.874 -3.428 1.00 0.00 C ATOM 188 C HIS A 14 -7.665 5.457 -4.767 1.00 0.00 C ATOM 189 O HIS A 14 -6.480 5.132 -4.834 1.00 0.00 O ATOM 190 CB HIS A 14 -8.786 4.683 -2.612 1.00 0.00 C ATOM 191 CG HIS A 14 -7.808 4.192 -1.572 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.172 3.342 -0.543 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.476 4.440 -1.414 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.100 3.096 0.196 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.050 3.778 -0.345 1.00 0.00 N ATOM 0 H HIS A 14 -10.166 6.711 -3.065 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.493 6.339 -2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.716 4.963 -2.118 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.020 3.863 -3.291 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.871 5.068 -2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.064 2.466 1.073 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.095 3.779 0.013 1.00 0.00 H new ATOM 203 N GLN A 15 -8.496 5.481 -5.798 1.00 0.00 N ATOM 204 CA GLN A 15 -8.048 5.109 -7.128 1.00 0.00 C ATOM 205 C GLN A 15 -7.472 6.327 -7.854 1.00 0.00 C ATOM 206 O GLN A 15 -6.933 6.202 -8.952 1.00 0.00 O ATOM 207 CB GLN A 15 -9.186 4.479 -7.934 1.00 0.00 C ATOM 208 CG GLN A 15 -9.164 4.963 -9.385 1.00 0.00 C ATOM 209 CD GLN A 15 -8.214 4.114 -10.233 1.00 0.00 C ATOM 210 OE1 GLN A 15 -8.033 2.929 -10.009 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.618 4.784 -11.215 1.00 0.00 N ATOM 0 H GLN A 15 -9.477 5.752 -5.739 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.260 4.362 -7.029 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.097 3.393 -7.908 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.143 4.731 -7.477 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.170 4.917 -9.803 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.853 6.007 -9.419 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.814 5.776 -11.348 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.965 4.306 -11.835 1.00 0.00 H new ATOM 218 N LYS A 16 -7.606 7.478 -7.210 1.00 0.00 N ATOM 219 CA LYS A 16 -7.106 8.716 -7.781 1.00 0.00 C ATOM 220 C LYS A 16 -5.740 9.037 -7.171 1.00 0.00 C ATOM 221 O LYS A 16 -4.881 9.618 -7.835 1.00 0.00 O ATOM 222 CB LYS A 16 -8.134 9.838 -7.610 1.00 0.00 C ATOM 223 CG LYS A 16 -7.478 11.101 -7.047 1.00 0.00 C ATOM 224 CD LYS A 16 -7.990 11.400 -5.636 1.00 0.00 C ATOM 225 CE LYS A 16 -7.249 10.561 -4.594 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.790 10.818 -3.240 1.00 0.00 N ATOM 0 H LYS A 16 -8.053 7.578 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.960 8.609 -8.856 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.597 10.062 -8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.930 9.508 -6.942 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.396 10.975 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.688 11.947 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.859 12.459 -5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.059 11.193 -5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.346 9.502 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.185 10.798 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.058 11.265 -2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.613 11.451 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.080 9.919 -2.806 1.00 0.00 H new ATOM 236 N LEU A 17 -5.580 8.646 -5.916 1.00 0.00 N ATOM 237 CA LEU A 17 -4.331 8.885 -5.211 1.00 0.00 C ATOM 238 C LEU A 17 -3.372 7.723 -5.474 1.00 0.00 C ATOM 239 O LEU A 17 -2.185 7.809 -5.161 1.00 0.00 O ATOM 240 CB LEU A 17 -4.596 9.139 -3.726 1.00 0.00 C ATOM 241 CG LEU A 17 -4.197 10.520 -3.201 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.095 10.945 -2.038 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.715 10.557 -2.824 1.00 0.00 C ATOM 0 H LEU A 17 -6.294 8.165 -5.368 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.848 9.788 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.660 8.993 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.063 8.384 -3.148 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.343 11.245 -4.002 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.790 11.930 -1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.131 10.985 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.005 10.223 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.458 11.550 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.519 9.818 -2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.110 10.329 -3.702 1.00 0.00 H new ATOM 254 N VAL A 18 -3.920 6.662 -6.046 1.00 0.00 N ATOM 255 CA VAL A 18 -3.128 5.484 -6.354 1.00 0.00 C ATOM 256 C VAL A 18 -1.831 5.913 -7.044 1.00 0.00 C ATOM 257 O VAL A 18 -0.741 5.683 -6.521 1.00 0.00 O ATOM 258 CB VAL A 18 -3.952 4.502 -7.192 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.167 3.187 -6.440 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.289 5.122 -7.606 1.00 0.00 C ATOM 0 H VAL A 18 -4.904 6.593 -6.305 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.853 4.960 -5.439 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.390 4.281 -8.099 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.755 2.507 -7.057 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.201 2.733 -6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.698 3.383 -5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.855 4.404 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.859 5.385 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.106 6.019 -8.198 1.00 0.00 H new ATOM 270 N PHE A 19 -1.990 6.529 -8.205 1.00 0.00 N ATOM 271 CA PHE A 19 -0.847 6.993 -8.970 1.00 0.00 C ATOM 272 C PHE A 19 -0.096 8.095 -8.221 1.00 0.00 C ATOM 273 O PHE A 19 0.876 8.648 -8.734 1.00 0.00 O ATOM 274 CB PHE A 19 -1.387 7.560 -10.285 1.00 0.00 C ATOM 275 CG PHE A 19 -2.913 7.599 -10.365 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.616 6.444 -10.508 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.568 8.789 -10.293 1.00 0.00 C ATOM 278 CE1 PHE A 19 -5.034 6.479 -10.581 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.986 8.825 -10.365 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.689 7.670 -10.509 1.00 0.00 C ATOM 0 H PHE A 19 -2.895 6.718 -8.635 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.153 6.169 -9.138 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.000 8.570 -10.419 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.005 6.960 -11.111 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.096 5.499 -10.566 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.010 9.707 -10.181 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.592 5.561 -10.694 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.506 9.770 -10.305 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.767 7.698 -10.566 1.00 0.00 H new ATOM 289 N PHE A 20 -0.578 8.383 -7.020 1.00 0.00 N ATOM 290 CA PHE A 20 0.035 9.412 -6.196 1.00 0.00 C ATOM 291 C PHE A 20 0.797 8.791 -5.023 1.00 0.00 C ATOM 292 O PHE A 20 1.907 9.214 -4.706 1.00 0.00 O ATOM 293 CB PHE A 20 -1.098 10.281 -5.651 1.00 0.00 C ATOM 294 CG PHE A 20 -0.718 11.750 -5.456 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.555 12.083 -5.112 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.652 12.724 -5.629 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.909 13.445 -4.931 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.297 14.086 -5.449 1.00 0.00 C ATOM 299 CZ PHE A 20 -0.025 14.419 -5.103 1.00 0.00 C ATOM 0 H PHE A 20 -1.385 7.923 -6.598 1.00 0.00 H new ATOM 0 HA PHE A 20 0.743 9.992 -6.788 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.946 10.223 -6.333 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.428 9.872 -4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.297 11.310 -4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.663 12.461 -5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.920 13.708 -4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.038 14.859 -5.587 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.244 15.456 -4.965 1.00 0.00 H new ATOM 308 N ALA A 21 0.170 7.799 -4.410 1.00 0.00 N ATOM 309 CA ALA A 21 0.773 7.116 -3.278 1.00 0.00 C ATOM 310 C ALA A 21 1.489 5.856 -3.771 1.00 0.00 C ATOM 311 O ALA A 21 2.557 5.510 -3.271 1.00 0.00 O ATOM 312 CB ALA A 21 -0.302 6.805 -2.236 1.00 0.00 C ATOM 0 H ALA A 21 -0.751 7.451 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 21 1.517 7.752 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.151 6.293 -1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.760 7.734 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.065 6.166 -2.680 1.00 0.00 H new ATOM 318 N GLU A 22 0.871 5.207 -4.747 1.00 0.00 N ATOM 319 CA GLU A 22 1.436 3.993 -5.312 1.00 0.00 C ATOM 320 C GLU A 22 2.618 4.332 -6.222 1.00 0.00 C ATOM 321 O GLU A 22 3.262 3.437 -6.768 1.00 0.00 O ATOM 322 CB GLU A 22 0.372 3.195 -6.069 1.00 0.00 C ATOM 323 CG GLU A 22 0.241 1.781 -5.499 1.00 0.00 C ATOM 324 CD GLU A 22 0.086 1.814 -3.978 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.066 2.006 -3.529 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.120 1.648 -3.298 1.00 0.00 O ATOM 0 H GLU A 22 -0.015 5.499 -5.161 1.00 0.00 H new ATOM 0 HA GLU A 22 1.799 3.369 -4.495 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.588 3.708 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.634 3.143 -7.126 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.620 1.284 -5.945 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.120 1.195 -5.766 1.00 0.00 H new ATOM 331 N ASP A 23 2.865 5.627 -6.360 1.00 0.00 N ATOM 332 CA ASP A 23 3.959 6.095 -7.196 1.00 0.00 C ATOM 333 C ASP A 23 5.077 6.640 -6.307 1.00 0.00 C ATOM 334 O ASP A 23 6.238 6.272 -6.467 1.00 0.00 O ATOM 335 CB ASP A 23 3.500 7.222 -8.123 1.00 0.00 C ATOM 336 CG ASP A 23 3.752 6.977 -9.612 1.00 0.00 C ATOM 337 OD1 ASP A 23 4.934 6.768 -9.959 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.758 7.006 -10.369 1.00 0.00 O ATOM 0 H ASP A 23 2.327 6.366 -5.908 1.00 0.00 H new ATOM 0 HA ASP A 23 4.309 5.255 -7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.433 7.384 -7.972 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.007 8.142 -7.831 1.00 0.00 H new ATOM 342 N VAL A 24 4.686 7.511 -5.385 1.00 0.00 N ATOM 343 CA VAL A 24 5.642 8.111 -4.470 1.00 0.00 C ATOM 344 C VAL A 24 6.436 7.005 -3.771 1.00 0.00 C ATOM 345 O VAL A 24 7.648 6.901 -3.947 1.00 0.00 O ATOM 346 CB VAL A 24 4.918 9.038 -3.492 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.764 8.310 -2.799 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.893 9.622 -2.467 1.00 0.00 C ATOM 0 H VAL A 24 3.721 7.814 -5.253 1.00 0.00 H new ATOM 0 HA VAL A 24 6.356 8.729 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 24 4.497 9.865 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.266 8.991 -2.109 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.050 7.965 -3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.153 7.455 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.353 10.277 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.356 8.812 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.665 10.193 -2.983 1.00 0.00 H new ATOM 358 N GLY A 25 5.718 6.209 -2.992 1.00 0.00 N ATOM 359 CA GLY A 25 6.341 5.115 -2.264 1.00 0.00 C ATOM 360 C GLY A 25 6.943 4.090 -3.228 1.00 0.00 C ATOM 361 O GLY A 25 7.805 3.302 -2.840 1.00 0.00 O ATOM 0 H GLY A 25 4.712 6.299 -2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.120 5.506 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.602 4.630 -1.626 1.00 0.00 H new ATOM 365 N SER A 26 6.464 4.133 -4.461 1.00 0.00 N ATOM 366 CA SER A 26 6.945 3.217 -5.483 1.00 0.00 C ATOM 367 C SER A 26 8.356 3.614 -5.920 1.00 0.00 C ATOM 368 O SER A 26 8.976 2.926 -6.729 1.00 0.00 O ATOM 369 CB SER A 26 6.003 3.193 -6.687 1.00 0.00 C ATOM 370 OG SER A 26 5.211 2.009 -6.723 1.00 0.00 O ATOM 0 H SER A 26 5.748 4.787 -4.777 1.00 0.00 H new ATOM 0 HA SER A 26 6.973 2.214 -5.058 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.350 4.065 -6.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.586 3.267 -7.605 1.00 0.00 H new ATOM 0 HG SER A 26 4.261 2.250 -6.715 1.00 0.00 H new