USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 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 Single : A 8 SER OG : rot 180:sc= -0.531 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 14 HIS : no HD1:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0962 K(o=-0.096,f=-0.97) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.618 2.655 -1.148 1.00 0.00 N ATOM 93 CA ASP A 7 -18.692 3.766 -1.280 1.00 0.00 C ATOM 94 C ASP A 7 -18.378 3.992 -2.759 1.00 0.00 C ATOM 95 O ASP A 7 -18.771 5.007 -3.332 1.00 0.00 O ATOM 96 CB ASP A 7 -17.375 3.472 -0.558 1.00 0.00 C ATOM 97 CG ASP A 7 -17.523 2.923 0.863 1.00 0.00 C ATOM 98 OD1 ASP A 7 -17.959 1.757 0.977 1.00 0.00 O ATOM 99 OD2 ASP A 7 -17.199 3.681 1.802 1.00 0.00 O ATOM 0 HA ASP A 7 -19.158 4.647 -0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -16.806 2.756 -1.150 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.788 4.390 -0.517 1.00 0.00 H new ATOM 103 N SER A 8 -17.675 3.030 -3.337 1.00 0.00 N ATOM 104 CA SER A 8 -17.305 3.111 -4.740 1.00 0.00 C ATOM 105 C SER A 8 -16.737 4.498 -5.051 1.00 0.00 C ATOM 106 O SER A 8 -15.522 4.686 -5.063 1.00 0.00 O ATOM 107 CB SER A 8 -18.503 2.813 -5.644 1.00 0.00 C ATOM 108 OG SER A 8 -18.439 3.536 -6.870 1.00 0.00 O ATOM 0 H SER A 8 -17.351 2.189 -2.859 1.00 0.00 H new ATOM 0 HA SER A 8 -16.541 2.359 -4.937 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.541 1.744 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.425 3.068 -5.121 1.00 0.00 H new ATOM 0 HG SER A 8 -19.220 3.317 -7.420 1.00 0.00 H new ATOM 113 N GLY A 9 -17.644 5.431 -5.297 1.00 0.00 N ATOM 114 CA GLY A 9 -17.248 6.794 -5.609 1.00 0.00 C ATOM 115 C GLY A 9 -15.988 7.190 -4.835 1.00 0.00 C ATOM 116 O GLY A 9 -15.205 8.016 -5.300 1.00 0.00 O ATOM 0 H GLY A 9 -18.651 5.271 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.066 6.888 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.060 7.478 -5.363 1.00 0.00 H new ATOM 120 N TYR A 10 -15.834 6.582 -3.668 1.00 0.00 N ATOM 121 CA TYR A 10 -14.682 6.859 -2.826 1.00 0.00 C ATOM 122 C TYR A 10 -13.472 6.029 -3.260 1.00 0.00 C ATOM 123 O TYR A 10 -12.440 6.581 -3.639 1.00 0.00 O ATOM 124 CB TYR A 10 -15.088 6.448 -1.409 1.00 0.00 C ATOM 125 CG TYR A 10 -14.085 5.521 -0.720 1.00 0.00 C ATOM 126 CD1 TYR A 10 -13.011 6.052 -0.037 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.256 4.153 -0.782 1.00 0.00 C ATOM 128 CE1 TYR A 10 -12.068 5.178 0.612 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.313 3.279 -0.134 1.00 0.00 C ATOM 130 CZ TYR A 10 -12.266 3.834 0.532 1.00 0.00 C ATOM 131 OH TYR A 10 -11.374 3.010 1.144 1.00 0.00 O ATOM 0 H TYR A 10 -16.488 5.899 -3.285 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.402 7.910 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -15.214 7.345 -0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -16.058 5.952 -1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.877 7.123 0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.097 3.738 -1.317 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.222 5.580 1.150 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.435 2.207 -0.176 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.641 2.077 1.005 1.00 0.00 H new ATOM 140 N GLU A 11 -13.640 4.716 -3.188 1.00 0.00 N ATOM 141 CA GLU A 11 -12.575 3.805 -3.567 1.00 0.00 C ATOM 142 C GLU A 11 -11.963 4.231 -4.904 1.00 0.00 C ATOM 143 O GLU A 11 -10.747 4.378 -5.016 1.00 0.00 O ATOM 144 CB GLU A 11 -13.083 2.364 -3.632 1.00 0.00 C ATOM 145 CG GLU A 11 -13.849 2.109 -4.932 1.00 0.00 C ATOM 146 CD GLU A 11 -14.394 0.680 -4.976 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.377 0.424 -4.248 1.00 0.00 O ATOM 148 OE2 GLU A 11 -13.816 -0.124 -5.738 1.00 0.00 O ATOM 0 H GLU A 11 -14.498 4.263 -2.873 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.798 3.848 -2.803 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.242 1.675 -3.561 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.731 2.165 -2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.672 2.819 -5.019 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.191 2.278 -5.785 1.00 0.00 H new ATOM 153 N VAL A 12 -12.834 4.415 -5.884 1.00 0.00 N ATOM 154 CA VAL A 12 -12.395 4.819 -7.209 1.00 0.00 C ATOM 155 C VAL A 12 -11.777 6.217 -7.131 1.00 0.00 C ATOM 156 O VAL A 12 -11.014 6.613 -8.012 1.00 0.00 O ATOM 157 CB VAL A 12 -13.562 4.735 -8.195 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.496 5.937 -8.046 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.055 4.612 -9.635 1.00 0.00 C ATOM 0 H VAL A 12 -13.842 4.292 -5.788 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.625 4.143 -7.580 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.133 3.836 -7.961 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.316 5.851 -8.759 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.897 5.963 -7.033 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.941 6.855 -8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.904 4.554 -10.316 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.450 5.484 -9.883 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.450 3.711 -9.732 1.00 0.00 H new ATOM 169 N HIS A 13 -12.131 6.927 -6.070 1.00 0.00 N ATOM 170 CA HIS A 13 -11.622 8.273 -5.867 1.00 0.00 C ATOM 171 C HIS A 13 -10.273 8.206 -5.147 1.00 0.00 C ATOM 172 O HIS A 13 -9.238 8.528 -5.730 1.00 0.00 O ATOM 173 CB HIS A 13 -12.646 9.135 -5.126 1.00 0.00 C ATOM 174 CG HIS A 13 -13.386 10.108 -6.015 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.524 10.781 -5.606 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.138 10.512 -7.294 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.934 11.551 -6.602 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.075 11.383 -7.648 1.00 0.00 N ATOM 0 H HIS A 13 -12.764 6.596 -5.342 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.458 8.754 -6.831 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.369 8.483 -4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.136 9.692 -4.340 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.318 10.180 -7.914 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.798 12.199 -6.589 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.142 11.849 -8.553 1.00 0.00 H new ATOM 186 N HIS A 14 -10.327 7.788 -3.891 1.00 0.00 N ATOM 187 CA HIS A 14 -9.123 7.676 -3.087 1.00 0.00 C ATOM 188 C HIS A 14 -7.904 7.546 -4.002 1.00 0.00 C ATOM 189 O HIS A 14 -6.960 8.326 -3.898 1.00 0.00 O ATOM 190 CB HIS A 14 -9.241 6.521 -2.089 1.00 0.00 C ATOM 191 CG HIS A 14 -8.391 6.688 -0.853 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.583 5.939 0.294 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.344 7.524 -0.598 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.686 6.316 1.195 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.920 7.299 0.640 1.00 0.00 N ATOM 0 H HIS A 14 -11.187 7.523 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.993 8.581 -2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.284 6.419 -1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.960 5.593 -2.588 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.930 8.246 -1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.580 5.915 2.192 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.148 7.782 1.100 1.00 0.00 H new ATOM 203 N GLN A 15 -7.966 6.554 -4.878 1.00 0.00 N ATOM 204 CA GLN A 15 -6.878 6.313 -5.812 1.00 0.00 C ATOM 205 C GLN A 15 -6.426 7.626 -6.451 1.00 0.00 C ATOM 206 O GLN A 15 -5.333 7.703 -7.012 1.00 0.00 O ATOM 207 CB GLN A 15 -7.288 5.295 -6.880 1.00 0.00 C ATOM 208 CG GLN A 15 -6.094 4.905 -7.752 1.00 0.00 C ATOM 209 CD GLN A 15 -5.384 3.671 -7.190 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.225 3.710 -6.809 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.141 2.579 -7.158 1.00 0.00 N ATOM 0 H GLN A 15 -8.751 5.908 -4.961 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.037 5.893 -5.260 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.699 4.406 -6.401 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.077 5.715 -7.504 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.432 4.703 -8.768 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.393 5.738 -7.809 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.104 2.616 -7.493 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.759 1.704 -6.799 1.00 0.00 H new ATOM 218 N LYS A 16 -7.286 8.627 -6.344 1.00 0.00 N ATOM 219 CA LYS A 16 -6.988 9.933 -6.906 1.00 0.00 C ATOM 220 C LYS A 16 -5.498 10.231 -6.730 1.00 0.00 C ATOM 221 O LYS A 16 -4.804 10.538 -7.700 1.00 0.00 O ATOM 222 CB LYS A 16 -7.902 10.999 -6.297 1.00 0.00 C ATOM 223 CG LYS A 16 -7.873 12.285 -7.126 1.00 0.00 C ATOM 224 CD LYS A 16 -7.773 11.972 -8.621 1.00 0.00 C ATOM 225 CE LYS A 16 -8.999 11.193 -9.102 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.388 11.627 -10.462 1.00 0.00 N ATOM 0 H LYS A 16 -8.190 8.560 -5.876 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.192 9.942 -7.977 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.923 10.620 -6.243 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.587 11.213 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.774 12.867 -6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.025 12.899 -6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.683 12.900 -9.185 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.870 11.393 -8.815 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.781 10.125 -9.103 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.829 11.348 -8.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.222 11.088 -10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.616 12.642 -10.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.600 11.456 -11.119 1.00 0.00 H new ATOM 236 N LEU A 17 -5.048 10.129 -5.489 1.00 0.00 N ATOM 237 CA LEU A 17 -3.652 10.382 -5.175 1.00 0.00 C ATOM 238 C LEU A 17 -2.934 9.050 -4.952 1.00 0.00 C ATOM 239 O LEU A 17 -1.915 8.777 -5.584 1.00 0.00 O ATOM 240 CB LEU A 17 -3.535 11.349 -3.996 1.00 0.00 C ATOM 241 CG LEU A 17 -2.325 12.285 -4.012 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.561 13.505 -3.120 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.047 11.535 -3.630 1.00 0.00 C ATOM 0 H LEU A 17 -5.626 9.874 -4.688 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.157 10.875 -6.012 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.439 11.957 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.506 10.766 -3.075 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.192 12.652 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.685 14.153 -3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.431 14.055 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.735 13.178 -2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.202 12.223 -3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.154 11.120 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.873 10.727 -4.341 1.00 0.00 H new ATOM 254 N VAL A 18 -3.493 8.257 -4.050 1.00 0.00 N ATOM 255 CA VAL A 18 -2.919 6.960 -3.734 1.00 0.00 C ATOM 256 C VAL A 18 -2.086 6.473 -4.923 1.00 0.00 C ATOM 257 O VAL A 18 -0.978 5.971 -4.743 1.00 0.00 O ATOM 258 CB VAL A 18 -4.025 5.980 -3.340 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.712 5.311 -1.999 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.386 6.676 -3.299 1.00 0.00 C ATOM 0 H VAL A 18 -4.338 8.488 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.250 7.037 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.069 5.202 -4.102 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.514 4.619 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.772 4.765 -2.076 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.627 6.072 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.154 5.956 -3.016 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.359 7.484 -2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.616 7.084 -4.283 1.00 0.00 H new ATOM 270 N PHE A 19 -2.652 6.641 -6.110 1.00 0.00 N ATOM 271 CA PHE A 19 -1.975 6.224 -7.326 1.00 0.00 C ATOM 272 C PHE A 19 -0.574 6.834 -7.410 1.00 0.00 C ATOM 273 O PHE A 19 0.418 6.111 -7.475 1.00 0.00 O ATOM 274 CB PHE A 19 -2.813 6.737 -8.500 1.00 0.00 C ATOM 275 CG PHE A 19 -2.718 5.869 -9.757 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.560 5.828 -10.468 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.792 5.139 -10.162 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.471 5.023 -11.634 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.703 4.334 -11.328 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.545 4.293 -12.040 1.00 0.00 C ATOM 0 H PHE A 19 -3.571 7.060 -6.255 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.871 5.139 -7.342 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.856 6.797 -8.190 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.495 7.750 -8.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.708 6.408 -10.146 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.712 5.172 -9.597 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.551 4.990 -12.199 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.555 3.754 -11.650 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.478 3.681 -12.927 1.00 0.00 H new ATOM 289 N PHE A 20 -0.539 8.160 -7.407 1.00 0.00 N ATOM 290 CA PHE A 20 0.723 8.875 -7.481 1.00 0.00 C ATOM 291 C PHE A 20 1.753 8.271 -6.524 1.00 0.00 C ATOM 292 O PHE A 20 2.934 8.179 -6.855 1.00 0.00 O ATOM 293 CB PHE A 20 0.444 10.320 -7.066 1.00 0.00 C ATOM 294 CG PHE A 20 1.190 11.363 -7.902 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.549 11.365 -7.931 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.493 12.286 -8.615 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.241 12.333 -8.707 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.184 13.256 -9.391 1.00 0.00 C ATOM 299 CZ PHE A 20 2.545 13.257 -9.419 1.00 0.00 C ATOM 0 H PHE A 20 -1.365 8.756 -7.354 1.00 0.00 H new ATOM 0 HA PHE A 20 1.126 8.813 -8.492 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.627 10.508 -7.140 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.718 10.446 -6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.102 10.631 -7.364 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.587 12.283 -8.592 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.321 12.334 -8.731 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.630 13.991 -9.957 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.072 13.993 -10.008 1.00 0.00 H new ATOM 308 N ALA A 21 1.268 7.874 -5.357 1.00 0.00 N ATOM 309 CA ALA A 21 2.132 7.283 -4.348 1.00 0.00 C ATOM 310 C ALA A 21 2.271 5.784 -4.621 1.00 0.00 C ATOM 311 O ALA A 21 3.315 5.194 -4.343 1.00 0.00 O ATOM 312 CB ALA A 21 1.565 7.573 -2.958 1.00 0.00 C ATOM 0 H ALA A 21 0.287 7.950 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 21 3.129 7.721 -4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.212 7.130 -2.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.512 8.651 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.566 7.145 -2.876 1.00 0.00 H new ATOM 318 N GLU A 22 1.206 5.211 -5.161 1.00 0.00 N ATOM 319 CA GLU A 22 1.197 3.792 -5.473 1.00 0.00 C ATOM 320 C GLU A 22 2.017 3.521 -6.737 1.00 0.00 C ATOM 321 O GLU A 22 2.267 2.368 -7.084 1.00 0.00 O ATOM 322 CB GLU A 22 -0.233 3.272 -5.627 1.00 0.00 C ATOM 323 CG GLU A 22 -0.532 2.178 -4.601 1.00 0.00 C ATOM 324 CD GLU A 22 -0.130 2.622 -3.193 1.00 0.00 C ATOM 325 OE1 GLU A 22 -0.286 3.830 -2.912 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.323 1.743 -2.429 1.00 0.00 O ATOM 0 H GLU A 22 0.343 5.704 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 22 1.656 3.256 -4.642 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.938 4.094 -5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.375 2.880 -6.634 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.595 1.937 -4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.006 1.268 -4.867 1.00 0.00 H new ATOM 331 N ASP A 23 2.412 4.605 -7.391 1.00 0.00 N ATOM 332 CA ASP A 23 3.198 4.499 -8.608 1.00 0.00 C ATOM 333 C ASP A 23 4.670 4.767 -8.285 1.00 0.00 C ATOM 334 O ASP A 23 5.542 3.981 -8.651 1.00 0.00 O ATOM 335 CB ASP A 23 2.746 5.528 -9.647 1.00 0.00 C ATOM 336 CG ASP A 23 2.609 4.992 -11.072 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.616 3.749 -11.214 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.501 5.835 -11.988 1.00 0.00 O ATOM 0 H ASP A 23 2.202 5.560 -7.100 1.00 0.00 H new ATOM 0 HA ASP A 23 3.061 3.496 -9.011 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.785 5.938 -9.336 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.458 6.353 -9.652 1.00 0.00 H new ATOM 342 N VAL A 24 4.900 5.879 -7.603 1.00 0.00 N ATOM 343 CA VAL A 24 6.250 6.260 -7.226 1.00 0.00 C ATOM 344 C VAL A 24 6.932 5.081 -6.529 1.00 0.00 C ATOM 345 O VAL A 24 7.942 4.571 -7.013 1.00 0.00 O ATOM 346 CB VAL A 24 6.215 7.525 -6.367 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.279 7.349 -5.170 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.623 7.916 -5.908 1.00 0.00 C ATOM 0 H VAL A 24 4.174 6.529 -7.302 1.00 0.00 H new ATOM 0 HA VAL A 24 6.841 6.500 -8.110 1.00 0.00 H new ATOM 0 HB VAL A 24 5.825 8.336 -6.982 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.273 8.263 -4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.270 7.140 -5.525 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.627 6.519 -4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.570 8.818 -5.299 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.052 7.105 -5.319 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.251 8.103 -6.779 1.00 0.00 H new ATOM 358 N GLY A 25 6.355 4.685 -5.404 1.00 0.00 N ATOM 359 CA GLY A 25 6.895 3.576 -4.637 1.00 0.00 C ATOM 360 C GLY A 25 6.721 2.254 -5.387 1.00 0.00 C ATOM 361 O GLY A 25 7.362 1.259 -5.053 1.00 0.00 O ATOM 0 H GLY A 25 5.519 5.112 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.953 3.748 -4.437 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.393 3.519 -3.671 1.00 0.00 H new ATOM 365 N SER A 26 5.852 2.287 -6.386 1.00 0.00 N ATOM 366 CA SER A 26 5.586 1.103 -7.184 1.00 0.00 C ATOM 367 C SER A 26 5.767 1.424 -8.670 1.00 0.00 C ATOM 368 O SER A 26 4.859 1.204 -9.471 1.00 0.00 O ATOM 369 CB SER A 26 4.177 0.568 -6.926 1.00 0.00 C ATOM 370 OG SER A 26 4.182 -0.825 -6.623 1.00 0.00 O ATOM 0 H SER A 26 5.323 3.115 -6.661 1.00 0.00 H new ATOM 0 HA SER A 26 6.297 0.329 -6.895 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.726 1.117 -6.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.555 0.746 -7.803 1.00 0.00 H new ATOM 0 HG SER A 26 3.264 -1.128 -6.463 1.00 0.00 H new