USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 142 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 41:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 1.015 -8.343 -2.788 1.00 0.00 N ATOM 20 CA CYS A 3 0.067 -9.483 -2.908 1.00 0.00 C ATOM 21 C CYS A 3 -0.713 -9.313 -4.240 1.00 0.00 C ATOM 22 O CYS A 3 -0.405 -10.038 -5.191 1.00 0.00 O ATOM 23 CB CYS A 3 -0.816 -9.656 -1.653 1.00 0.00 C ATOM 24 SG CYS A 3 -1.860 -11.128 -1.807 1.00 0.00 S ATOM 0 HA CYS A 3 0.608 -10.428 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.186 -9.741 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.440 -8.773 -1.516 1.00 0.00 H new ATOM 29 N GLY A 4 -1.672 -8.363 -4.333 1.00 0.00 N ATOM 30 CA GLY A 4 -2.300 -7.998 -5.633 1.00 0.00 C ATOM 31 C GLY A 4 -3.809 -8.341 -5.793 1.00 0.00 C ATOM 32 O GLY A 4 -4.418 -8.797 -4.826 1.00 0.00 O ATOM 0 H GLY A 4 -2.028 -7.838 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.176 -6.926 -5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.750 -8.497 -6.430 1.00 0.00 H new ATOM 36 N PRO A 5 -4.455 -8.149 -6.982 1.00 0.00 N ATOM 37 CA PRO A 5 -5.936 -8.241 -7.138 1.00 0.00 C ATOM 38 C PRO A 5 -6.563 -9.674 -7.221 1.00 0.00 C ATOM 39 O PRO A 5 -7.173 -10.062 -8.223 1.00 0.00 O ATOM 40 CB PRO A 5 -6.181 -7.367 -8.387 1.00 0.00 C ATOM 41 CG PRO A 5 -4.901 -7.479 -9.212 1.00 0.00 C ATOM 42 CD PRO A 5 -3.798 -7.563 -8.160 1.00 0.00 C ATOM 0 HA PRO A 5 -6.450 -7.900 -6.239 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.045 -7.719 -8.951 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.382 -6.332 -8.110 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.913 -8.362 -9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.768 -6.615 -9.864 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.970 -8.184 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.387 -6.578 -7.936 1.00 0.00 H new ATOM 50 N TYR A 6 -6.465 -10.418 -6.107 1.00 0.00 N ATOM 51 CA TYR A 6 -7.282 -11.629 -5.839 1.00 0.00 C ATOM 52 C TYR A 6 -7.573 -11.570 -4.299 1.00 0.00 C ATOM 53 O TYR A 6 -6.793 -12.163 -3.545 1.00 0.00 O ATOM 54 CB TYR A 6 -6.561 -12.940 -6.275 1.00 0.00 C ATOM 55 CG TYR A 6 -6.430 -13.166 -7.792 1.00 0.00 C ATOM 56 CD1 TYR A 6 -7.522 -13.628 -8.536 1.00 0.00 C ATOM 57 CD2 TYR A 6 -5.224 -12.887 -8.447 1.00 0.00 C ATOM 58 CE1 TYR A 6 -7.411 -13.804 -9.914 1.00 0.00 C ATOM 59 CE2 TYR A 6 -5.115 -13.063 -9.824 1.00 0.00 C ATOM 60 CZ TYR A 6 -6.208 -13.523 -10.558 1.00 0.00 C ATOM 61 OH TYR A 6 -6.100 -13.694 -11.915 1.00 0.00 O ATOM 0 H TYR A 6 -5.812 -10.199 -5.355 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.204 -11.642 -6.420 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.562 -12.944 -5.840 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.098 -13.786 -5.847 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.455 -13.849 -8.040 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.374 -12.534 -7.881 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.258 -14.158 -10.483 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.183 -12.843 -10.324 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.195 -13.452 -12.204 1.00 0.00 H new ATOM 86 N ASN A 8 -8.040 -11.826 -0.323 1.00 0.00 N ATOM 87 CA ASN A 8 -8.039 -12.857 0.746 1.00 0.00 C ATOM 88 C ASN A 8 -7.834 -12.096 2.091 1.00 0.00 C ATOM 89 O ASN A 8 -8.829 -11.769 2.744 1.00 0.00 O ATOM 90 CB ASN A 8 -7.010 -14.000 0.470 1.00 0.00 C ATOM 91 CG ASN A 8 -7.338 -14.930 -0.717 1.00 0.00 C ATOM 92 OD1 ASN A 8 -6.879 -14.721 -1.839 1.00 0.00 O ATOM 93 ND2 ASN A 8 -8.135 -15.966 -0.496 1.00 0.00 N ATOM 0 HA ASN A 8 -8.985 -13.397 0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.034 -13.549 0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.922 -14.609 1.370 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.373 -16.599 -1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.510 -16.131 0.438 1.00 0.00 H new ATOM 100 N ALA A 9 -6.578 -11.813 2.503 1.00 0.00 N ATOM 101 CA ALA A 9 -6.272 -11.010 3.717 1.00 0.00 C ATOM 102 C ALA A 9 -6.154 -9.502 3.350 1.00 0.00 C ATOM 103 O ALA A 9 -7.180 -8.812 3.339 1.00 0.00 O ATOM 104 CB ALA A 9 -5.056 -11.651 4.424 1.00 0.00 C ATOM 0 H ALA A 9 -5.746 -12.133 2.007 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.080 -11.028 4.448 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.812 -11.079 5.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.297 -12.677 4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.200 -11.650 3.749 1.00 0.00 H new ATOM 110 N ALA A 10 -4.942 -9.004 3.024 1.00 0.00 N ATOM 111 CA ALA A 10 -4.740 -7.644 2.448 1.00 0.00 C ATOM 112 C ALA A 10 -4.354 -7.687 0.938 1.00 0.00 C ATOM 113 O ALA A 10 -3.435 -6.977 0.508 1.00 0.00 O ATOM 114 CB ALA A 10 -3.625 -6.960 3.267 1.00 0.00 C ATOM 0 H ALA A 10 -4.075 -9.526 3.150 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.675 -7.087 2.506 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.447 -5.959 2.875 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.930 -6.892 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.709 -7.546 3.195 1.00 0.00 H new ATOM 120 N CYS A 11 -5.056 -8.495 0.114 1.00 0.00 N ATOM 121 CA CYS A 11 -4.607 -8.759 -1.272 1.00 0.00 C ATOM 122 C CYS A 11 -5.271 -7.729 -2.226 1.00 0.00 C ATOM 123 O CYS A 11 -6.433 -7.856 -2.626 1.00 0.00 O ATOM 124 CB CYS A 11 -4.827 -10.237 -1.637 1.00 0.00 C ATOM 125 SG CYS A 11 -3.557 -10.744 -2.812 1.00 0.00 S ATOM 0 H CYS A 11 -5.920 -8.968 0.377 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.532 -8.612 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.781 -10.857 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.818 -10.375 -2.070 1.00 0.00 H new ATOM 130 N HIS A 12 -4.489 -6.677 -2.526 1.00 0.00 N ATOM 131 CA HIS A 12 -4.950 -5.454 -3.237 1.00 0.00 C ATOM 132 C HIS A 12 -3.759 -4.849 -4.058 1.00 0.00 C ATOM 133 O HIS A 12 -2.607 -4.999 -3.626 1.00 0.00 O ATOM 134 CB HIS A 12 -5.428 -4.399 -2.190 1.00 0.00 C ATOM 135 CG HIS A 12 -6.792 -4.672 -1.552 1.00 0.00 C ATOM 136 ND1 HIS A 12 -8.009 -4.542 -2.208 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.003 -5.109 -0.229 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.862 -4.932 -1.210 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.354 -5.289 0.012 1.00 0.00 N ATOM 0 H HIS A 12 -3.500 -6.645 -2.280 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.770 -5.711 -3.908 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.682 -4.336 -1.398 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.462 -3.423 -2.674 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.220 -5.280 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.927 -4.958 -1.385 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.834 -5.599 0.857 1.00 0.00 H new ATOM 163 N CYS A 14 -2.631 -1.475 -4.198 1.00 0.00 N ATOM 164 CA CYS A 14 -1.965 -0.761 -3.091 1.00 0.00 C ATOM 165 C CYS A 14 -2.470 -1.223 -1.697 1.00 0.00 C ATOM 166 O CYS A 14 -2.961 -0.436 -0.879 1.00 0.00 O ATOM 167 CB CYS A 14 -2.079 0.755 -3.304 1.00 0.00 C ATOM 168 SG CYS A 14 -1.041 1.579 -2.084 1.00 0.00 S ATOM 0 HA CYS A 14 -0.906 -1.018 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.763 1.021 -4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.115 1.076 -3.199 1.00 0.00 H new ATOM 173 N GLY A 15 -2.303 -2.530 -1.429 1.00 0.00 N ATOM 174 CA GLY A 15 -2.466 -3.092 -0.065 1.00 0.00 C ATOM 175 C GLY A 15 -1.261 -2.711 0.866 1.00 0.00 C ATOM 176 O GLY A 15 -1.440 -2.474 2.063 1.00 0.00 O ATOM 0 H GLY A 15 -2.055 -3.222 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.394 -2.724 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.550 -4.177 -0.126 1.00 0.00 H new ATOM 180 N CYS A 16 -0.052 -2.634 0.266 1.00 0.00 N ATOM 181 CA CYS A 16 1.179 -2.084 0.872 1.00 0.00 C ATOM 182 C CYS A 16 1.164 -0.540 1.077 1.00 0.00 C ATOM 183 O CYS A 16 0.543 0.214 0.319 1.00 0.00 O ATOM 184 CB CYS A 16 2.318 -2.419 -0.134 1.00 0.00 C ATOM 185 SG CYS A 16 3.040 -4.022 0.267 1.00 0.00 S ATOM 0 H CYS A 16 0.097 -2.965 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 16 1.298 -2.518 1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.925 -2.432 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.085 -1.646 -0.098 1.00 0.00 H new ATOM 0 HG CYS A 16 3.988 -4.295 -0.579 1.00 0.00 H new ATOM 190 N LYS A 17 1.923 -0.105 2.097 1.00 0.00 N ATOM 191 CA LYS A 17 2.245 1.330 2.319 1.00 0.00 C ATOM 192 C LYS A 17 3.638 1.801 1.797 1.00 0.00 C ATOM 193 O LYS A 17 3.985 2.960 2.030 1.00 0.00 O ATOM 194 CB LYS A 17 2.242 1.579 3.827 1.00 0.00 C ATOM 195 CG LYS A 17 0.836 1.486 4.441 1.00 0.00 C ATOM 196 CD LYS A 17 0.817 1.806 5.953 1.00 0.00 C ATOM 197 CE LYS A 17 -0.570 1.740 6.629 1.00 0.00 C ATOM 198 NZ LYS A 17 -1.472 2.834 6.217 1.00 0.00 N ATOM 0 H LYS A 17 2.333 -0.729 2.792 1.00 0.00 H new ATOM 0 HA LYS A 17 1.494 1.887 1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.895 0.853 4.312 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.658 2.566 4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.172 2.176 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.441 0.482 4.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.484 1.110 6.462 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.227 2.805 6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.037 0.784 6.392 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.441 1.772 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.385 2.733 6.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.045 3.749 6.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.622 2.791 5.189 1.00 0.00 H new ATOM 212 N VAL A 18 4.427 0.933 1.126 1.00 0.00 N ATOM 213 CA VAL A 18 5.769 1.256 0.577 1.00 0.00 C ATOM 214 C VAL A 18 5.964 0.352 -0.681 1.00 0.00 C ATOM 215 O VAL A 18 5.952 -0.881 -0.587 1.00 0.00 O ATOM 216 CB VAL A 18 6.889 1.131 1.669 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.087 -0.270 2.301 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.243 1.685 1.180 1.00 0.00 C ATOM 0 H VAL A 18 4.146 -0.031 0.946 1.00 0.00 H new ATOM 0 HA VAL A 18 5.846 2.298 0.268 1.00 0.00 H new ATOM 0 HB VAL A 18 6.500 1.752 2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.888 -0.226 3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.163 -0.584 2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.350 -0.986 1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.987 1.577 1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.566 1.131 0.299 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.134 2.739 0.926 1.00 0.00 H new ATOM 228 N GLY A 19 6.128 0.981 -1.860 1.00 0.00 N ATOM 229 CA GLY A 19 6.226 0.255 -3.154 1.00 0.00 C ATOM 230 C GLY A 19 4.847 -0.166 -3.704 1.00 0.00 C ATOM 231 O GLY A 19 4.441 -1.319 -3.532 1.00 0.00 O ATOM 0 H GLY A 19 6.196 1.995 -1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.726 0.890 -3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.847 -0.631 -3.023 1.00 0.00 H new ATOM 235 N ARG A 20 4.145 0.784 -4.340 1.00 0.00 N ATOM 236 CA ARG A 20 2.722 0.609 -4.723 1.00 0.00 C ATOM 237 C ARG A 20 2.228 1.632 -5.801 1.00 0.00 C ATOM 238 O ARG A 20 2.926 2.615 -6.075 1.00 0.00 O ATOM 239 CB ARG A 20 1.852 0.621 -3.444 1.00 0.00 C ATOM 240 CG ARG A 20 1.593 1.937 -2.694 1.00 0.00 C ATOM 241 CD ARG A 20 2.811 2.657 -2.095 1.00 0.00 C ATOM 242 NE ARG A 20 2.382 3.769 -1.212 1.00 0.00 N ATOM 243 CZ ARG A 20 3.212 4.673 -0.661 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.531 4.683 -0.851 1.00 0.00 N ATOM 245 NH2 ARG A 20 2.690 5.602 0.117 1.00 0.00 N ATOM 0 H ARG A 20 4.536 1.688 -4.604 1.00 0.00 H new ATOM 0 HA ARG A 20 2.621 -0.358 -5.215 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.880 0.205 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.310 -0.069 -2.736 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.098 2.625 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.891 1.732 -1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.416 1.949 -1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.441 3.044 -2.896 1.00 0.00 H new ATOM 0 HE ARG A 20 1.386 3.854 -1.008 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.966 3.976 -1.444 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.105 5.397 -0.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.684 5.620 0.285 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.292 6.302 0.550 1.00 0.00 H new ATOM 289 N TYR A 23 -1.756 6.457 -7.867 1.00 0.00 N ATOM 290 CA TYR A 23 -2.833 7.073 -7.034 1.00 0.00 C ATOM 291 C TYR A 23 -2.685 6.956 -5.481 1.00 0.00 C ATOM 292 O TYR A 23 -3.143 7.841 -4.752 1.00 0.00 O ATOM 293 CB TYR A 23 -4.218 6.532 -7.517 1.00 0.00 C ATOM 294 CG TYR A 23 -4.470 5.004 -7.428 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.938 4.425 -6.242 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.166 4.178 -8.516 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.063 3.042 -6.135 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.307 2.796 -8.413 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.751 2.228 -7.220 1.00 0.00 C ATOM 300 OH TYR A 23 -4.856 0.865 -7.107 1.00 0.00 O ATOM 0 HA TYR A 23 -2.742 8.147 -7.197 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.994 7.033 -6.938 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.351 6.833 -8.556 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.204 5.054 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.820 4.615 -9.441 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.402 2.601 -5.209 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.072 2.165 -9.257 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.602 0.446 -7.956 1.00 0.00 H new ATOM 310 N CYS A 24 -2.079 5.859 -4.998 1.00 0.00 N ATOM 311 CA CYS A 24 -1.892 5.559 -3.555 1.00 0.00 C ATOM 312 C CYS A 24 -0.681 6.248 -2.859 1.00 0.00 C ATOM 313 O CYS A 24 -0.719 6.493 -1.650 1.00 0.00 O ATOM 314 CB CYS A 24 -1.809 4.029 -3.510 1.00 0.00 C ATOM 315 SG CYS A 24 -1.801 3.388 -1.843 1.00 0.00 S ATOM 0 H CYS A 24 -1.695 5.136 -5.606 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.718 5.973 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.655 3.607 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.905 3.703 -4.025 1.00 0.00 H new ATOM 320 N ASP A 25 0.357 6.573 -3.641 1.00 0.00 N ATOM 321 CA ASP A 25 1.486 7.441 -3.218 1.00 0.00 C ATOM 322 C ASP A 25 1.197 8.954 -3.510 1.00 0.00 C ATOM 323 O ASP A 25 1.703 9.802 -2.768 1.00 0.00 O ATOM 324 CB ASP A 25 2.776 6.920 -3.907 1.00 0.00 C ATOM 325 CG ASP A 25 4.088 7.606 -3.495 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.828 8.179 -4.294 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.334 7.510 -2.149 1.00 0.00 O ATOM 0 H ASP A 25 0.446 6.240 -4.601 1.00 0.00 H new ATOM 0 HA ASP A 25 1.620 7.388 -2.138 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.868 5.853 -3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.656 7.028 -4.985 1.00 0.00 H new ATOM 333 N ARG A 26 0.382 9.295 -4.538 1.00 0.00 N ATOM 334 CA ARG A 26 -0.131 10.672 -4.750 1.00 0.00 C ATOM 335 C ARG A 26 -1.119 11.120 -3.613 1.00 0.00 C ATOM 336 O ARG A 26 -1.803 10.244 -3.069 1.00 0.00 O ATOM 337 CB ARG A 26 -0.822 10.631 -6.122 1.00 0.00 C ATOM 338 CG ARG A 26 -1.504 11.931 -6.590 1.00 0.00 C ATOM 339 CD ARG A 26 -2.035 11.873 -8.041 1.00 0.00 C ATOM 340 NE ARG A 26 -3.171 10.930 -8.226 1.00 0.00 N ATOM 341 CZ ARG A 26 -3.740 10.645 -9.413 1.00 0.00 C ATOM 342 NH1 ARG A 26 -3.349 11.174 -10.572 1.00 0.00 N ATOM 343 NH2 ARG A 26 -4.746 9.791 -9.430 1.00 0.00 N ATOM 0 H ARG A 26 0.063 8.628 -5.240 1.00 0.00 H new ATOM 0 HA ARG A 26 0.674 11.407 -4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.080 10.348 -6.869 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.572 9.841 -6.102 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.333 12.157 -5.919 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.793 12.753 -6.506 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.351 12.872 -8.343 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.221 11.582 -8.705 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.544 10.468 -7.397 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.575 11.838 -10.594 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.824 10.915 -11.437 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.071 9.368 -8.560 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.199 9.554 -10.313 1.00 0.00 H new ATOM 372 N SER A 28 -3.788 11.460 -1.032 1.00 0.00 N ATOM 373 CA SER A 28 -5.123 10.835 -0.864 1.00 0.00 C ATOM 374 C SER A 28 -6.037 11.697 0.069 1.00 0.00 C ATOM 375 O SER A 28 -5.972 11.556 1.296 1.00 0.00 O ATOM 376 CB SER A 28 -4.952 9.378 -0.365 1.00 0.00 C ATOM 377 OG SER A 28 -4.281 9.292 0.891 1.00 0.00 O ATOM 0 HA SER A 28 -5.633 10.797 -1.827 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.934 8.912 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.394 8.809 -1.108 1.00 0.00 H new ATOM 0 HG SER A 28 -4.607 10.000 1.485 1.00 0.00 H new ATOM 383 N GLY A 29 -6.872 12.594 -0.497 1.00 0.00 N ATOM 384 CA GLY A 29 -7.769 13.446 0.312 1.00 0.00 C ATOM 385 C GLY A 29 -8.592 14.384 -0.585 1.00 0.00 C ATOM 386 O GLY A 29 -8.099 15.444 -0.982 1.00 0.00 O ATOM 0 H GLY A 29 -6.944 12.746 -1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.439 12.819 0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.181 14.034 1.017 1.00 0.00 H new ATOM 390 N GLY A 30 -9.843 13.989 -0.884 1.00 0.00 N ATOM 391 CA GLY A 30 -10.748 14.779 -1.750 1.00 0.00 C ATOM 392 C GLY A 30 -11.635 15.744 -0.944 1.00 0.00 C ATOM 393 O GLY A 30 -11.216 16.842 -0.580 1.00 0.00 O ATOM 0 H GLY A 30 -10.255 13.123 -0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.156 15.347 -2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.380 14.102 -2.324 1.00 0.00 H new