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= -3.42! C(o=-3.4!,f=-7.6!) 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= -0.0737 K(o=-0.074,f=-2.9!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.14 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00267 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.267 -8.772 7.238 1.00 0.00 N ATOM 2 CA ALA A 1 -16.655 -7.455 7.277 1.00 0.00 C ATOM 3 C ALA A 1 -15.792 -7.261 6.028 1.00 0.00 C ATOM 4 O ALA A 1 -14.842 -8.010 5.804 1.00 0.00 O ATOM 5 CB ALA A 1 -15.853 -7.302 8.570 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.854 -8.907 8.086 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.861 -8.854 6.388 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.524 -9.499 7.212 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.418 -6.677 7.274 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.394 -6.314 8.599 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.517 -7.419 9.426 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.075 -8.065 8.608 1.00 0.00 H new ATOM 11 N LYS A 2 -16.153 -6.252 5.249 1.00 0.00 N ATOM 12 CA LYS A 2 -15.423 -5.950 4.029 1.00 0.00 C ATOM 13 C LYS A 2 -15.140 -4.448 3.966 1.00 0.00 C ATOM 14 O LYS A 2 -15.246 -3.751 4.975 1.00 0.00 O ATOM 15 CB LYS A 2 -16.174 -6.486 2.809 1.00 0.00 C ATOM 16 CG LYS A 2 -16.785 -7.858 3.099 1.00 0.00 C ATOM 17 CD LYS A 2 -16.701 -8.767 1.871 1.00 0.00 C ATOM 18 CE LYS A 2 -16.181 -10.155 2.250 1.00 0.00 C ATOM 19 NZ LYS A 2 -16.729 -11.182 1.336 1.00 0.00 N ATOM 0 H LYS A 2 -16.941 -5.633 5.439 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.458 -6.456 4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.960 -5.786 2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.492 -6.560 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.264 -8.323 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.827 -7.740 3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.686 -8.857 1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.043 -8.319 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.092 -10.166 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.462 -10.387 3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.366 -12.118 1.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.767 -11.182 1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.440 -10.968 0.360 1.00 0.00 H new ATOM 33 N VAL A 3 -14.785 -3.994 2.774 1.00 0.00 N ATOM 34 CA VAL A 3 -14.486 -2.587 2.567 1.00 0.00 C ATOM 35 C VAL A 3 -13.188 -2.234 3.298 1.00 0.00 C ATOM 36 O VAL A 3 -12.931 -1.065 3.583 1.00 0.00 O ATOM 37 CB VAL A 3 -15.673 -1.730 3.010 1.00 0.00 C ATOM 38 CG1 VAL A 3 -16.960 -2.556 3.055 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.399 -1.069 4.363 1.00 0.00 C ATOM 0 H VAL A 3 -14.697 -4.576 1.941 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.330 -2.381 1.508 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.808 -0.939 2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.788 -1.922 3.373 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.170 -2.957 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.840 -3.378 3.761 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.259 -0.466 4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.224 -1.838 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.518 -0.431 4.285 1.00 0.00 H new ATOM 49 N ASN A 4 -12.404 -3.265 3.576 1.00 0.00 N ATOM 50 CA ASN A 4 -11.139 -3.078 4.267 1.00 0.00 C ATOM 51 C ASN A 4 -9.993 -3.185 3.260 1.00 0.00 C ATOM 52 O ASN A 4 -9.254 -4.169 3.257 1.00 0.00 O ATOM 53 CB ASN A 4 -10.931 -4.151 5.336 1.00 0.00 C ATOM 54 CG ASN A 4 -10.026 -3.640 6.459 1.00 0.00 C ATOM 55 OD1 ASN A 4 -8.830 -3.462 6.293 1.00 0.00 O ATOM 56 ND2 ASN A 4 -10.660 -3.415 7.605 1.00 0.00 N ATOM 0 H ASN A 4 -12.620 -4.232 3.336 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.155 -2.096 4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.895 -4.450 5.749 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.489 -5.039 4.884 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -10.143 -3.072 8.415 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.663 -3.585 7.675 1.00 0.00 H new ATOM 63 N ILE A 5 -9.880 -2.160 2.428 1.00 0.00 N ATOM 64 CA ILE A 5 -8.836 -2.127 1.418 1.00 0.00 C ATOM 65 C ILE A 5 -7.956 -0.896 1.641 1.00 0.00 C ATOM 66 O ILE A 5 -6.941 -0.723 0.968 1.00 0.00 O ATOM 67 CB ILE A 5 -9.445 -2.203 0.016 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.890 -3.400 -0.758 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.242 -0.888 -0.741 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.841 -4.596 -0.672 1.00 0.00 C ATOM 0 H ILE A 5 -10.495 -1.346 2.433 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.191 -3.001 1.508 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.520 -2.355 0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.739 -3.125 -1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.915 -3.676 -0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.684 -0.968 -1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.722 -0.076 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.176 -0.682 -0.834 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.423 -5.434 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.970 -4.884 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.808 -4.323 -1.096 1.00 0.00 H new ATOM 82 N LYS A 6 -8.377 -0.070 2.588 1.00 0.00 N ATOM 83 CA LYS A 6 -7.640 1.140 2.908 1.00 0.00 C ATOM 84 C LYS A 6 -6.232 0.766 3.378 1.00 0.00 C ATOM 85 O LYS A 6 -5.256 1.411 2.999 1.00 0.00 O ATOM 86 CB LYS A 6 -8.418 1.991 3.913 1.00 0.00 C ATOM 87 CG LYS A 6 -7.702 3.318 4.179 1.00 0.00 C ATOM 88 CD LYS A 6 -8.389 4.097 5.302 1.00 0.00 C ATOM 89 CE LYS A 6 -9.807 4.507 4.896 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.193 5.768 5.571 1.00 0.00 N ATOM 0 H LYS A 6 -9.220 -0.215 3.144 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.525 1.762 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.421 2.185 3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.533 1.442 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.663 3.127 4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.691 3.918 3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.427 3.485 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.805 4.985 5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.860 4.635 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.510 3.717 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.157 6.033 5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.161 5.634 6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.532 6.523 5.300 1.00 0.00 H new ATOM 104 N PRO A 7 -6.172 -0.303 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.900 -0.770 4.742 1.00 0.00 C ATOM 106 C PRO A 7 -4.109 -1.523 3.670 1.00 0.00 C ATOM 107 O PRO A 7 -2.886 -1.406 3.600 1.00 0.00 O ATOM 108 CB PRO A 7 -5.264 -1.641 5.934 1.00 0.00 C ATOM 109 CG PRO A 7 -6.729 -2.005 5.753 1.00 0.00 C ATOM 110 CD PRO A 7 -7.308 -1.090 4.686 1.00 0.00 C ATOM 0 HA PRO A 7 -4.244 0.046 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.535 5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.107 -1.106 6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.829 -3.049 5.456 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.270 -1.887 6.692 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.756 -1.663 3.874 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.091 -0.451 5.095 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.279 2.864 1.00 0.00 N ATOM 119 CA LEU A 8 -4.219 -3.051 1.800 1.00 0.00 C ATOM 120 C LEU A 8 -3.698 -2.099 0.720 1.00 0.00 C ATOM 121 O LEU A 8 -2.590 -2.272 0.216 1.00 0.00 O ATOM 122 CB LEU A 8 -5.188 -4.109 1.270 1.00 0.00 C ATOM 123 CG LEU A 8 -4.641 -5.534 1.177 1.00 0.00 C ATOM 124 CD1 LEU A 8 -3.570 -5.641 0.089 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.128 -6.014 2.536 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.374 2.926 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.360 -3.602 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.069 -4.121 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.521 -3.804 0.278 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.458 -6.195 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.198 -6.665 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.002 -5.369 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.747 -4.966 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.745 -7.030 2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.330 -5.355 2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.944 -6.000 3.259 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -1.113 0.400 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.133 -0.610 1.00 0.00 C ATOM 139 C GLU A 9 -2.761 0.422 -0.334 1.00 0.00 C ATOM 140 O GLU A 9 -2.009 0.709 -1.263 1.00 0.00 O ATOM 141 CB GLU A 9 -5.193 0.995 -0.676 1.00 0.00 C ATOM 142 CG GLU A 9 -6.057 0.874 -1.933 1.00 0.00 C ATOM 143 CD GLU A 9 -5.885 2.097 -2.836 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.661 3.058 -2.644 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.981 2.045 -3.697 1.00 0.00 O ATOM 0 H GLU A 9 -5.442 -0.972 0.821 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.147 -0.629 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.827 0.964 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.685 1.959 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.028 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.105 0.771 -1.650 1.00 0.00 H new ATOM 153 N ASP A 10 -2.454 0.554 0.948 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.068 1.360 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.199 0.755 1.00 0.00 C ATOM 156 O ASP A 10 0.816 0.699 0.045 1.00 0.00 O ATOM 157 CB ASP A 10 -1.009 1.032 2.881 1.00 0.00 C ATOM 158 CG ASP A 10 -0.279 2.232 3.487 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.984 3.180 3.895 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.969 2.173 3.531 1.00 0.00 O ATOM 0 H ASP A 10 -3.081 0.314 1.716 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.081 2.099 1.016 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.001 0.966 3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.474 0.123 3.157 1.00 0.00 H new ATOM 166 N LYS A 11 -0.128 -1.089 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.854 -2.033 0.552 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.805 -0.948 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.160 -1.503 1.00 0.00 O ATOM 170 CB LYS A 11 0.453 -3.466 0.910 1.00 0.00 C ATOM 171 CG LYS A 11 1.217 -4.478 0.054 1.00 0.00 C ATOM 172 CD LYS A 11 2.726 -4.248 0.146 1.00 0.00 C ATOM 173 CE LYS A 11 3.443 -4.807 -1.084 1.00 0.00 C ATOM 174 NZ LYS A 11 4.540 -5.714 -0.678 1.00 0.00 N ATOM 0 H LYS A 11 -0.852 -1.501 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 1.821 -1.869 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.654 -3.651 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.619 -3.595 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.979 -5.490 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.896 -4.396 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.930 -3.181 0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.116 -4.724 1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.733 -5.344 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.843 -3.988 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.016 -6.084 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.226 -5.191 -0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.150 -6.505 -0.126 1.00 0.00 H new ATOM 188 N ILE A 12 0.035 -1.215 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.083 -0.937 -2.987 1.00 0.00 C ATOM 190 C ILE A 12 0.563 0.500 -3.205 1.00 0.00 C ATOM 191 O ILE A 12 1.269 0.782 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.268 -1.239 -3.638 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.123 -2.133 -2.737 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.083 -1.840 -5.032 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.365 -2.632 -3.479 1.00 0.00 C ATOM 0 H ILE A 12 -0.825 -0.922 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.801 -1.593 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.805 -0.299 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.532 -2.983 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.424 -1.578 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.059 -2.045 -5.472 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.541 -1.135 -5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.517 -2.768 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.955 -3.265 -2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.966 -1.780 -3.797 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.060 -3.207 -4.353 1.00 0.00 H new ATOM 207 N LEU A 13 0.160 1.370 -2.291 1.00 0.00 N ATOM 208 CA LEU A 13 0.539 2.770 -2.371 1.00 0.00 C ATOM 209 C LEU A 13 2.005 2.921 -1.959 1.00 0.00 C ATOM 210 O LEU A 13 2.718 3.773 -2.487 1.00 0.00 O ATOM 211 CB LEU A 13 -0.421 3.634 -1.552 1.00 0.00 C ATOM 212 CG LEU A 13 0.189 4.363 -0.353 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.731 5.734 -0.763 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.816 4.464 0.797 1.00 0.00 C ATOM 0 H LEU A 13 -0.426 1.132 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 0.456 3.128 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.866 4.376 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.232 3.000 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.034 3.778 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.159 6.231 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.501 5.608 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.080 6.341 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.357 4.986 1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.696 5.015 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.112 3.463 1.111 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.080 -1.019 1.00 0.00 N ATOM 227 CA VAL A 14 3.780 2.109 -0.530 1.00 0.00 C ATOM 228 C VAL A 14 4.733 1.747 -1.671 1.00 0.00 C ATOM 229 O VAL A 14 5.629 2.520 -2.005 1.00 0.00 O ATOM 230 CB VAL A 14 3.922 1.187 0.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.368 1.159 1.184 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.962 1.600 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.820 1.374 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 14 4.043 3.111 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 14 3.656 0.177 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.441 0.497 2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.796 0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.673 2.165 1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.083 0.929 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.182 2.621 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.936 1.544 1.438 1.00 0.00 H new ATOM 242 N GLN A 15 4.506 0.571 -2.237 1.00 0.00 N ATOM 243 CA GLN A 15 5.333 0.096 -3.334 1.00 0.00 C ATOM 244 C GLN A 15 5.361 1.128 -4.463 1.00 0.00 C ATOM 245 O GLN A 15 6.382 1.299 -5.128 1.00 0.00 O ATOM 246 CB GLN A 15 4.843 -1.261 -3.843 1.00 0.00 C ATOM 247 CG GLN A 15 6.013 -2.227 -4.042 1.00 0.00 C ATOM 248 CD GLN A 15 6.523 -2.181 -5.483 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.202 -1.292 -6.255 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.333 -3.186 -5.803 1.00 0.00 N ATOM 0 H GLN A 15 3.761 -0.067 -1.957 1.00 0.00 H new ATOM 0 HA GLN A 15 6.350 -0.038 -2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.133 -1.685 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.311 -1.130 -4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.822 -1.970 -3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.698 -3.241 -3.796 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.561 -3.898 -5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.726 -3.245 -6.742 1.00 0.00 H new ATOM 259 N ALA A 16 4.228 1.790 -4.644 1.00 0.00 N ATOM 260 CA ALA A 16 4.109 2.801 -5.682 1.00 0.00 C ATOM 261 C ALA A 16 5.170 3.880 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.822 4.319 -6.406 1.00 0.00 O ATOM 263 CB ALA A 16 2.690 3.371 -5.680 1.00 0.00 C ATOM 0 H ALA A 16 3.384 1.646 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 16 4.283 2.364 -6.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.601 4.129 -6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.976 2.570 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.480 3.821 -4.710 1.00 0.00 H new ATOM 269 N ASN A 17 5.312 4.277 -4.203 1.00 0.00 N ATOM 270 CA ASN A 17 6.283 5.296 -3.845 1.00 0.00 C ATOM 271 C ASN A 17 7.642 4.637 -3.601 1.00 0.00 C ATOM 272 O ASN A 17 8.642 5.030 -4.199 1.00 0.00 O ATOM 273 CB ASN A 17 5.873 6.021 -2.561 1.00 0.00 C ATOM 274 CG ASN A 17 6.228 7.507 -2.634 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.445 8.340 -3.061 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.450 7.794 -2.193 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.911 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 17 6.335 6.013 -4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.801 5.907 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.373 5.565 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.781 8.759 -2.199 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.056 7.049 -1.848 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.646 -2.722 1.00 0.00 N ATOM 284 CA GLU A 18 8.853 2.928 -2.393 1.00 0.00 C ATOM 285 C GLU A 18 9.523 2.405 -3.666 1.00 0.00 C ATOM 286 O GLU A 18 10.698 2.042 -3.649 1.00 0.00 O ATOM 287 CB GLU A 18 8.570 1.786 -1.414 1.00 0.00 C ATOM 288 CG GLU A 18 8.975 2.172 0.011 1.00 0.00 C ATOM 289 CD GLU A 18 10.086 1.258 0.531 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.767 0.415 1.397 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.228 1.423 0.052 1.00 0.00 O ATOM 0 H GLU A 18 6.802 3.323 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.538 3.621 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.510 1.535 -1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.116 0.894 -1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.313 3.208 0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.109 2.108 0.669 1.00 0.00 H new ATOM 299 N ALA A 19 8.745 2.384 -4.739 1.00 0.00 N ATOM 300 CA ALA A 19 9.247 1.912 -6.017 1.00 0.00 C ATOM 301 C ALA A 19 10.333 2.868 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.369 2.430 -7.017 1.00 0.00 O ATOM 303 CB ALA A 19 8.087 1.778 -7.004 1.00 0.00 C ATOM 0 H ALA A 19 7.771 2.686 -4.749 1.00 0.00 H new ATOM 0 HA ALA A 19 9.699 0.926 -5.911 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.464 1.424 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.359 1.066 -6.615 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.609 2.749 -7.138 1.00 0.00 H new ATOM 309 N GLU A 20 10.056 4.155 -6.369 1.00 0.00 N ATOM 310 CA GLU A 20 10.996 5.177 -6.801 1.00 0.00 C ATOM 311 C GLU A 20 12.154 5.287 -5.807 1.00 0.00 C ATOM 312 O GLU A 20 13.285 4.921 -6.123 1.00 0.00 O ATOM 313 CB GLU A 20 10.296 6.525 -6.978 1.00 0.00 C ATOM 314 CG GLU A 20 11.212 7.531 -7.677 1.00 0.00 C ATOM 315 CD GLU A 20 10.631 8.944 -7.606 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.518 9.129 -8.144 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.313 9.810 -7.014 1.00 0.00 O ATOM 0 H GLU A 20 9.195 4.514 -5.956 1.00 0.00 H new ATOM 0 HA GLU A 20 11.401 4.885 -7.770 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.385 6.392 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.998 6.915 -6.005 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.197 7.515 -7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.347 7.242 -8.719 1.00 0.00 H new ATOM 325 N THR A 21 11.832 5.792 -4.625 1.00 0.00 N ATOM 326 CA THR A 21 12.831 5.955 -3.583 1.00 0.00 C ATOM 327 C THR A 21 13.553 4.630 -3.325 1.00 0.00 C ATOM 328 O THR A 21 13.393 3.674 -4.082 1.00 0.00 O ATOM 329 CB THR A 21 12.135 6.519 -2.344 1.00 0.00 C ATOM 330 OG1 THR A 21 11.038 7.262 -2.870 1.00 0.00 O ATOM 331 CG2 THR A 21 12.983 7.567 -1.621 1.00 0.00 C ATOM 0 H THR A 21 10.893 6.094 -4.366 1.00 0.00 H new ATOM 0 HA THR A 21 13.607 6.659 -3.885 1.00 0.00 H new ATOM 0 HB THR A 21 11.902 5.705 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.211 6.749 -2.756 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.442 7.934 -0.749 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.923 7.117 -1.302 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.189 8.397 -2.296 1.00 0.00 H new ATOM 339 N THR A 22 14.330 4.616 -2.253 1.00 0.00 N ATOM 340 CA THR A 22 15.077 3.425 -1.885 1.00 0.00 C ATOM 341 C THR A 22 14.225 2.174 -2.105 1.00 0.00 C ATOM 342 O THR A 22 13.012 2.201 -1.908 1.00 0.00 O ATOM 343 CB THR A 22 15.550 3.591 -0.440 1.00 0.00 C ATOM 344 OG1 THR A 22 16.366 2.446 -0.207 1.00 0.00 O ATOM 345 CG2 THR A 22 14.410 3.448 0.571 1.00 0.00 C ATOM 0 H THR A 22 14.459 5.411 -1.627 1.00 0.00 H new ATOM 0 HA THR A 22 15.956 3.298 -2.517 1.00 0.00 H new ATOM 0 HB THR A 22 16.018 4.568 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.716 2.474 0.708 1.00 0.00 H new ATOM 0 HG21 THR A 22 14.801 3.575 1.581 1.00 0.00 H new ATOM 0 HG22 THR A 22 13.654 4.209 0.377 1.00 0.00 H new ATOM 0 HG23 THR A 22 13.962 2.459 0.477 1.00 0.00 H new ATOM 353 N THR A 23 14.895 1.104 -2.510 1.00 0.00 N ATOM 354 CA THR A 23 14.215 -0.156 -2.760 1.00 0.00 C ATOM 355 C THR A 23 13.126 -0.390 -1.710 1.00 0.00 C ATOM 356 O THR A 23 13.172 0.184 -0.624 1.00 0.00 O ATOM 357 CB THR A 23 15.271 -1.263 -2.798 1.00 0.00 C ATOM 358 OG1 THR A 23 14.571 -2.391 -3.315 1.00 0.00 O ATOM 359 CG2 THR A 23 15.708 -1.704 -1.399 1.00 0.00 C ATOM 0 H THR A 23 15.902 1.084 -2.671 1.00 0.00 H new ATOM 0 HA THR A 23 13.700 -0.145 -3.721 1.00 0.00 H new ATOM 0 HB THR A 23 16.140 -0.917 -3.357 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.181 -3.155 -3.375 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.458 -2.491 -1.483 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.133 -0.854 -0.866 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.845 -2.082 -0.851 1.00 0.00 H new ATOM 367 N ALA A 24 12.173 -1.235 -2.073 1.00 0.00 N ATOM 368 CA ALA A 24 11.074 -1.553 -1.177 1.00 0.00 C ATOM 369 C ALA A 24 11.624 -2.244 0.072 1.00 0.00 C ATOM 370 O ALA A 24 11.567 -3.468 0.185 1.00 0.00 O ATOM 371 CB ALA A 24 10.046 -2.413 -1.914 1.00 0.00 C ATOM 0 H ALA A 24 12.139 -1.709 -2.975 1.00 0.00 H new ATOM 0 HA ALA A 24 10.567 -0.644 -0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.222 -2.651 -1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.664 -1.865 -2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.518 -3.336 -2.251 1.00 0.00 H new ATOM 377 N SER A 25 12.144 -1.431 0.980 1.00 0.00 N ATOM 378 CA SER A 25 12.705 -1.949 2.216 1.00 0.00 C ATOM 379 C SER A 25 11.698 -2.879 2.897 1.00 0.00 C ATOM 380 O SER A 25 10.572 -2.477 3.185 1.00 0.00 O ATOM 381 CB SER A 25 13.099 -0.812 3.161 1.00 0.00 C ATOM 382 OG SER A 25 14.511 -0.628 3.215 1.00 0.00 O ATOM 0 H SER A 25 12.189 -0.416 0.884 1.00 0.00 H new ATOM 0 HA SER A 25 13.606 -2.513 1.973 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.625 0.113 2.833 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.723 -1.025 4.161 1.00 0.00 H new ATOM 0 HG SER A 25 14.722 0.108 3.827 1.00 0.00 H new TER 388 SER A 25