USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -3.26! C(o=-3.3!,f=-9.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc=-0.00126 X(o=-0.0013,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -73:sc= 0.546 USER MOD Single : A 23 THR OG1 : rot -22:sc=-0.00639! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.571 -7.862 6.591 1.00 0.00 N ATOM 2 CA ALA A 1 -17.400 -7.105 6.999 1.00 0.00 C ATOM 3 C ALA A 1 -16.431 -6.998 5.821 1.00 0.00 C ATOM 4 O ALA A 1 -15.576 -7.863 5.633 1.00 0.00 O ATOM 5 CB ALA A 1 -16.761 -7.772 8.220 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.232 -7.936 7.390 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.039 -7.377 5.799 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.281 -8.815 6.291 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.680 -6.092 7.289 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.882 -7.204 8.526 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.480 -7.798 9.039 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.465 -8.790 7.965 1.00 0.00 H new ATOM 11 N LYS A 2 -16.596 -5.928 5.055 1.00 0.00 N ATOM 12 CA LYS A 2 -15.746 -5.697 3.900 1.00 0.00 C ATOM 13 C LYS A 2 -15.413 -4.207 3.808 1.00 0.00 C ATOM 14 O LYS A 2 -15.628 -3.459 4.761 1.00 0.00 O ATOM 15 CB LYS A 2 -16.397 -6.260 2.635 1.00 0.00 C ATOM 16 CG LYS A 2 -17.125 -7.574 2.930 1.00 0.00 C ATOM 17 CD LYS A 2 -17.241 -8.432 1.669 1.00 0.00 C ATOM 18 CE LYS A 2 -18.231 -7.817 0.678 1.00 0.00 C ATOM 19 NZ LYS A 2 -18.535 -8.774 -0.410 1.00 0.00 N ATOM 0 H LYS A 2 -17.306 -5.212 5.212 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.801 -6.230 4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.101 -5.533 2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.636 -6.425 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.588 -8.126 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -18.119 -7.363 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.262 -8.528 1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.566 -9.437 1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.150 -7.542 1.196 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.814 -6.901 0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.208 -8.342 -1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.658 -9.016 -0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.952 -9.637 -0.007 1.00 0.00 H new ATOM 33 N VAL A 3 -14.890 -3.819 2.653 1.00 0.00 N ATOM 34 CA VAL A 3 -14.524 -2.432 2.426 1.00 0.00 C ATOM 35 C VAL A 3 -13.237 -2.117 3.190 1.00 0.00 C ATOM 36 O VAL A 3 -12.957 -0.957 3.490 1.00 0.00 O ATOM 37 CB VAL A 3 -15.687 -1.515 2.808 1.00 0.00 C ATOM 38 CG1 VAL A 3 -17.025 -2.246 2.689 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.497 -0.946 4.216 1.00 0.00 C ATOM 0 H VAL A 3 -14.711 -4.442 1.865 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.324 -2.257 1.369 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.698 -0.680 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.834 -1.571 2.966 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.167 -2.580 1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -17.028 -3.109 3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.338 -0.297 4.463 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.446 -1.764 4.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.572 -0.371 4.254 1.00 0.00 H new ATOM 49 N ASN A 4 -12.487 -3.169 3.482 1.00 0.00 N ATOM 50 CA ASN A 4 -11.236 -3.019 4.206 1.00 0.00 C ATOM 51 C ASN A 4 -10.067 -3.154 3.228 1.00 0.00 C ATOM 52 O ASN A 4 -9.356 -4.157 3.241 1.00 0.00 O ATOM 53 CB ASN A 4 -11.085 -4.101 5.276 1.00 0.00 C ATOM 54 CG ASN A 4 -10.109 -3.660 6.368 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.052 -3.109 6.107 1.00 0.00 O ATOM 56 ND2 ASN A 4 -10.520 -3.932 7.604 1.00 0.00 N ATOM 0 H ASN A 4 -12.721 -4.129 3.230 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.238 -2.039 4.683 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.057 -4.318 5.718 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.730 -5.024 4.817 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.939 -3.677 8.402 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.416 -4.396 7.753 1.00 0.00 H new ATOM 63 N ILE A 5 -9.905 -2.129 2.403 1.00 0.00 N ATOM 64 CA ILE A 5 -8.834 -2.121 1.421 1.00 0.00 C ATOM 65 C ILE A 5 -7.952 -0.892 1.644 1.00 0.00 C ATOM 66 O ILE A 5 -6.936 -0.722 0.972 1.00 0.00 O ATOM 67 CB ILE A 5 -9.406 -2.218 0.005 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.874 -3.458 -0.717 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.138 -0.936 -0.784 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.381 -4.740 -0.053 1.00 0.00 C ATOM 0 H ILE A 5 -10.498 -1.299 2.395 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.197 -2.997 1.545 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.488 -2.328 0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.186 -3.437 -1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.784 -3.447 -0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.555 -1.032 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.605 -0.092 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.063 -0.769 -0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.988 -5.606 -0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.046 -4.770 0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.470 -4.759 -0.083 1.00 0.00 H new ATOM 82 N LYS A 6 -8.372 -0.066 2.592 1.00 0.00 N ATOM 83 CA LYS A 6 -7.632 1.143 2.912 1.00 0.00 C ATOM 84 C LYS A 6 -6.225 0.765 3.380 1.00 0.00 C ATOM 85 O LYS A 6 -5.248 1.409 3.001 1.00 0.00 O ATOM 86 CB LYS A 6 -8.408 1.994 3.919 1.00 0.00 C ATOM 87 CG LYS A 6 -7.691 3.320 4.184 1.00 0.00 C ATOM 88 CD LYS A 6 -8.363 4.089 5.323 1.00 0.00 C ATOM 89 CE LYS A 6 -8.160 3.376 6.661 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.750 4.340 7.705 1.00 0.00 N ATOM 0 H LYS A 6 -9.215 -0.210 3.148 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.516 1.766 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.411 2.188 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.522 1.445 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.648 3.129 4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.695 3.927 3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.952 5.097 5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.429 4.190 5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.083 2.879 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.401 2.601 6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.617 3.839 8.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.857 4.795 7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.487 5.065 7.817 1.00 0.00 H new ATOM 104 N PRO A 7 -6.165 -0.303 4.218 1.00 0.00 N ATOM 105 CA PRO A 7 -4.895 -0.774 4.742 1.00 0.00 C ATOM 106 C PRO A 7 -4.105 -1.527 3.669 1.00 0.00 C ATOM 107 O PRO A 7 -2.882 -1.415 3.600 1.00 0.00 O ATOM 108 CB PRO A 7 -5.259 -1.645 5.934 1.00 0.00 C ATOM 109 CG PRO A 7 -6.724 -2.006 5.755 1.00 0.00 C ATOM 110 CD PRO A 7 -7.303 -1.089 4.688 1.00 0.00 C ATOM 0 HA PRO A 7 -4.238 0.040 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.638 -2.540 5.968 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.100 -1.111 6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.826 -3.050 5.458 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.264 -1.887 6.694 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.752 -1.661 3.876 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.084 -0.449 5.097 1.00 0.00 H new ATOM 118 N LEU A 8 -4.837 -2.280 2.861 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.052 1.796 1.00 0.00 C ATOM 120 C LEU A 8 -3.699 -2.100 0.718 1.00 0.00 C ATOM 121 O LEU A 8 -2.592 -2.275 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.107 1.267 1.00 0.00 C ATOM 123 CG LEU A 8 -4.649 -5.534 1.171 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.224 -6.051 2.546 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.661 -6.463 0.497 1.00 0.00 C ATOM 0 H LEU A 8 -5.851 -2.372 2.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.606 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.117 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.529 -3.800 0.276 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.758 -5.519 0.543 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.841 -7.067 2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.445 -5.406 2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.083 -6.049 3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.249 -7.471 0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.583 -6.480 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.873 -6.102 -0.509 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -1.112 0.397 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.133 -0.613 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.421 -0.336 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.708 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.192 0.995 -0.678 1.00 0.00 C ATOM 142 CG GLU A 9 -6.055 0.875 -1.936 1.00 0.00 C ATOM 143 CD GLU A 9 -5.882 2.098 -2.838 1.00 0.00 C ATOM 144 OE1 GLU A 9 -4.792 2.209 -3.441 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.842 2.896 -2.905 1.00 0.00 O ATOM 0 H GLU A 9 -5.442 -0.969 0.819 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.148 -0.628 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.827 0.964 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.684 1.959 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.782 -0.027 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.103 0.772 -1.654 1.00 0.00 H new ATOM 153 N ASP A 10 -2.454 0.553 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.067 1.358 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.196 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.697 0.046 1.00 0.00 O ATOM 157 CB ASP A 10 -1.010 1.031 2.881 1.00 0.00 C ATOM 158 CG ASP A 10 0.339 1.522 3.410 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.620 2.725 3.217 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.058 0.684 3.995 1.00 0.00 O ATOM 0 H ASP A 10 -3.081 0.313 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 2.098 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.800 1.639 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.167 0.008 3.222 1.00 0.00 H new ATOM 166 N LYS A 11 -0.130 -1.091 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.852 -2.036 0.553 1.00 0.00 C ATOM 168 C LYS A 11 1.051 -1.809 -0.947 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.163 -1.501 1.00 0.00 O ATOM 170 CB LYS A 11 0.451 -3.468 0.910 1.00 0.00 C ATOM 171 CG LYS A 11 1.214 -4.482 0.054 1.00 0.00 C ATOM 172 CD LYS A 11 2.724 -4.251 0.149 1.00 0.00 C ATOM 173 CE LYS A 11 3.442 -4.813 -1.081 1.00 0.00 C ATOM 174 NZ LYS A 11 4.481 -5.786 -0.675 1.00 0.00 N ATOM 0 H LYS A 11 -0.855 -1.502 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 1.818 -1.872 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.652 -3.653 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.621 -3.596 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.976 -5.494 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.894 -4.400 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.928 -3.184 0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.112 -4.726 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.721 -5.296 -1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.898 -4.000 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.958 -6.158 -1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.178 -5.315 -0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.038 -6.570 -0.155 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.217 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.085 -0.938 -2.987 1.00 0.00 C ATOM 190 C ILE A 12 0.565 0.498 -3.204 1.00 0.00 C ATOM 191 O ILE A 12 1.272 0.781 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.265 -1.241 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.120 -2.135 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.078 -1.843 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.361 -2.634 -3.481 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.923 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.804 -1.593 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.803 -0.301 -3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.529 -2.985 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.422 -1.580 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.053 -2.049 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.536 -1.139 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.512 -2.771 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.952 -3.267 -2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.962 -1.782 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.055 -3.209 -4.355 1.00 0.00 H new ATOM 207 N LEU A 13 0.162 1.368 -2.290 1.00 0.00 N ATOM 208 CA LEU A 13 0.542 2.768 -2.370 1.00 0.00 C ATOM 209 C LEU A 13 2.007 2.919 -1.957 1.00 0.00 C ATOM 210 O LEU A 13 2.720 3.771 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.420 3.632 -1.551 1.00 0.00 C ATOM 212 CG LEU A 13 0.189 4.360 -0.351 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.734 5.730 -0.760 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.817 4.462 0.797 1.00 0.00 C ATOM 0 H LEU A 13 -0.424 1.130 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 13 0.461 3.126 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.864 4.374 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.231 2.998 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.033 3.773 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.161 6.227 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.603 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.076 6.338 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.359 4.984 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.696 5.014 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.115 3.461 1.110 1.00 0.00 H new ATOM 226 N VAL A 14 2.414 2.078 -1.018 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.107 -0.527 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.745 -1.668 1.00 0.00 C ATOM 229 O VAL A 14 5.629 2.519 -2.004 1.00 0.00 O ATOM 230 CB VAL A 14 3.923 1.186 0.685 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.368 1.157 1.186 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.963 1.599 1.803 1.00 0.00 C ATOM 0 H VAL A 14 1.820 1.371 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 14 4.043 3.109 -0.188 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.177 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.441 0.494 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.793 0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.673 2.163 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.084 0.928 2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.183 2.621 2.113 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.937 1.543 1.440 1.00 0.00 H new ATOM 242 N GLN A 15 4.510 0.567 -2.233 1.00 0.00 N ATOM 243 CA GLN A 15 5.338 0.091 -3.329 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.123 -4.458 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.293 -5.123 1.00 0.00 O ATOM 246 CB GLN A 15 4.850 -1.266 -3.836 1.00 0.00 C ATOM 247 CG GLN A 15 6.020 -2.231 -4.034 1.00 0.00 C ATOM 248 CD GLN A 15 6.282 -2.479 -5.520 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.763 -3.404 -6.123 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.115 -1.603 -6.077 1.00 0.00 N ATOM 0 H GLN A 15 3.766 -0.072 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 15 6.355 -0.042 -2.961 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.141 -1.690 -3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.318 -1.136 -4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.916 -1.822 -3.567 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.804 -3.177 -3.537 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.515 -0.851 -5.515 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.353 -1.683 -7.066 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.783 -4.641 1.00 0.00 N ATOM 260 CA ALA A 16 4.111 2.793 -5.679 1.00 0.00 C ATOM 261 C ALA A 16 5.172 3.873 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.824 4.311 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.690 3.361 -5.677 1.00 0.00 C ATOM 0 H ALA A 16 3.386 1.638 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.285 2.356 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.600 4.119 -6.455 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.977 2.559 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.479 3.811 -4.707 1.00 0.00 H new ATOM 269 N ASN A 17 5.312 4.272 -4.203 1.00 0.00 N ATOM 270 CA ASN A 17 6.282 5.294 -3.846 1.00 0.00 C ATOM 271 C ASN A 17 7.641 4.636 -3.601 1.00 0.00 C ATOM 272 O ASN A 17 8.642 5.029 -4.200 1.00 0.00 O ATOM 273 CB ASN A 17 5.871 6.020 -2.562 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.506 -2.637 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.370 8.367 -2.772 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.526 7.758 -2.540 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.906 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 17 6.333 6.011 -4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.799 5.905 -2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.372 5.566 -1.707 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.863 8.720 -2.577 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.187 6.989 -2.428 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.646 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.855 2.930 -2.391 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.406 -3.664 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.043 -3.647 1.00 0.00 O ATOM 287 CB GLU A 18 8.573 1.789 -1.411 1.00 0.00 C ATOM 288 CG GLU A 18 8.980 2.177 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.088 1.259 0.535 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.891 0.028 0.450 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.105 1.810 1.007 1.00 0.00 O ATOM 0 H GLU A 18 6.803 3.323 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 18 9.540 3.624 -1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.513 1.538 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.118 0.897 -1.719 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.323 3.212 0.027 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.113 2.119 0.671 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.383 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.910 -6.015 1.00 0.00 C ATOM 301 C ALA A 19 10.332 2.866 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.374 2.429 -7.006 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.774 -7.001 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.684 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.925 -5.908 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.419 -7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.062 -6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.609 2.744 -7.135 1.00 0.00 H new ATOM 309 N GLU A 20 10.050 4.154 -6.381 1.00 0.00 N ATOM 310 CA GLU A 20 10.987 5.175 -6.816 1.00 0.00 C ATOM 311 C GLU A 20 12.116 5.329 -5.795 1.00 0.00 C ATOM 312 O GLU A 20 13.253 4.943 -6.059 1.00 0.00 O ATOM 313 CB GLU A 20 10.274 6.509 -7.050 1.00 0.00 C ATOM 314 CG GLU A 20 11.195 7.506 -7.756 1.00 0.00 C ATOM 315 CD GLU A 20 10.547 8.890 -7.836 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.231 9.303 -8.973 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.381 9.502 -6.759 1.00 0.00 O ATOM 0 H GLU A 20 9.186 4.513 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 20 11.422 4.861 -7.765 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.379 6.347 -7.651 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.947 6.923 -6.096 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.142 7.574 -7.220 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.422 7.148 -8.760 1.00 0.00 H new ATOM 325 N THR A 21 11.763 5.894 -4.650 1.00 0.00 N ATOM 326 CA THR A 21 12.732 6.104 -3.589 1.00 0.00 C ATOM 327 C THR A 21 13.725 4.941 -3.535 1.00 0.00 C ATOM 328 O THR A 21 13.399 3.824 -3.934 1.00 0.00 O ATOM 329 CB THR A 21 11.964 6.308 -2.280 1.00 0.00 C ATOM 330 OG1 THR A 21 12.248 7.656 -1.917 1.00 0.00 O ATOM 331 CG2 THR A 21 12.540 5.482 -1.128 1.00 0.00 C ATOM 0 H THR A 21 10.819 6.213 -4.434 1.00 0.00 H new ATOM 0 HA THR A 21 13.332 6.995 -3.773 1.00 0.00 H new ATOM 0 HB THR A 21 10.917 6.043 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.788 7.873 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.959 5.664 -0.224 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.495 4.423 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.577 5.770 -0.957 1.00 0.00 H new ATOM 339 N THR A 22 14.915 5.243 -3.040 1.00 0.00 N ATOM 340 CA THR A 22 15.958 4.237 -2.929 1.00 0.00 C ATOM 341 C THR A 22 15.609 3.226 -1.836 1.00 0.00 C ATOM 342 O THR A 22 16.350 3.073 -0.867 1.00 0.00 O ATOM 343 CB THR A 22 17.286 4.958 -2.689 1.00 0.00 C ATOM 344 OG1 THR A 22 18.235 3.902 -2.565 1.00 0.00 O ATOM 345 CG2 THR A 22 17.334 5.662 -1.332 1.00 0.00 C ATOM 0 H THR A 22 15.181 6.171 -2.711 1.00 0.00 H new ATOM 0 HA THR A 22 16.048 3.657 -3.847 1.00 0.00 H new ATOM 0 HB THR A 22 17.452 5.687 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.112 3.451 -1.703 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.298 6.157 -1.213 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.536 6.403 -1.278 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.203 4.928 -0.537 1.00 0.00 H new ATOM 353 N THR A 23 14.479 2.560 -2.029 1.00 0.00 N ATOM 354 CA THR A 23 14.023 1.567 -1.071 1.00 0.00 C ATOM 355 C THR A 23 14.305 2.035 0.357 1.00 0.00 C ATOM 356 O THR A 23 14.458 3.230 0.605 1.00 0.00 O ATOM 357 CB THR A 23 14.690 0.235 -1.417 1.00 0.00 C ATOM 358 OG1 THR A 23 16.020 0.374 -0.924 1.00 0.00 O ATOM 359 CG2 THR A 23 14.869 0.044 -2.925 1.00 0.00 C ATOM 0 H THR A 23 13.866 2.689 -2.834 1.00 0.00 H new ATOM 0 HA THR A 23 12.943 1.430 -1.127 1.00 0.00 H new ATOM 0 HB THR A 23 14.094 -0.584 -1.016 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.243 1.325 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.347 -0.917 -3.116 1.00 0.00 H new ATOM 0 HG22 THR A 23 13.895 0.068 -3.413 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.493 0.845 -3.322 1.00 0.00 H new ATOM 367 N ALA A 24 14.365 1.068 1.262 1.00 0.00 N ATOM 368 CA ALA A 24 14.626 1.366 2.660 1.00 0.00 C ATOM 369 C ALA A 24 16.130 1.275 2.923 1.00 0.00 C ATOM 370 O ALA A 24 16.580 0.416 3.680 1.00 0.00 O ATOM 371 CB ALA A 24 13.820 0.413 3.544 1.00 0.00 C ATOM 0 H ALA A 24 14.237 0.078 1.054 1.00 0.00 H new ATOM 0 HA ALA A 24 14.310 2.381 2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.016 0.636 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.757 0.538 3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 24 14.112 -0.615 3.331 1.00 0.00 H new ATOM 377 N SER A 25 16.866 2.174 2.285 1.00 0.00 N ATOM 378 CA SER A 25 18.311 2.205 2.441 1.00 0.00 C ATOM 379 C SER A 25 18.681 2.031 3.915 1.00 0.00 C ATOM 380 O SER A 25 19.846 2.168 4.287 1.00 0.00 O ATOM 381 CB SER A 25 18.894 3.511 1.899 1.00 0.00 C ATOM 382 OG SER A 25 20.090 3.293 1.154 1.00 0.00 O ATOM 0 H SER A 25 16.489 2.886 1.659 1.00 0.00 H new ATOM 0 HA SER A 25 18.736 1.382 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 25 18.156 4.002 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.102 4.187 2.728 1.00 0.00 H new ATOM 0 HG SER A 25 20.430 4.151 0.824 1.00 0.00 H new TER 388 SER A 25