USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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+ 169:sc= -1.76! (180deg=-2.5!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.904 K(o=-0.9,f=-4.5!) 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= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0117 X(o=-0.012,f=-0.01) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -56:sc= 0.176 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.208 -7.919 7.120 1.00 0.00 N ATOM 2 CA ALA A 1 -16.908 -7.462 7.579 1.00 0.00 C ATOM 3 C ALA A 1 -15.961 -7.347 6.382 1.00 0.00 C ATOM 4 O ALA A 1 -15.018 -8.126 6.255 1.00 0.00 O ATOM 5 CB ALA A 1 -16.379 -8.418 8.650 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.795 -8.176 7.939 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.674 -7.159 6.585 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.087 -8.750 6.506 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.987 -6.475 8.034 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.403 -8.075 8.994 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.072 -8.442 9.491 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.284 -9.419 8.229 1.00 0.00 H new ATOM 11 N LYS A 2 -16.246 -6.368 5.535 1.00 0.00 N ATOM 12 CA LYS A 2 -15.431 -6.140 4.354 1.00 0.00 C ATOM 13 C LYS A 2 -15.190 -4.638 4.188 1.00 0.00 C ATOM 14 O LYS A 2 -15.426 -3.862 5.112 1.00 0.00 O ATOM 15 CB LYS A 2 -16.069 -6.799 3.129 1.00 0.00 C ATOM 16 CG LYS A 2 -16.678 -8.155 3.491 1.00 0.00 C ATOM 17 CD LYS A 2 -18.164 -8.016 3.830 1.00 0.00 C ATOM 18 CE LYS A 2 -18.881 -9.362 3.717 1.00 0.00 C ATOM 19 NZ LYS A 2 -20.284 -9.243 4.173 1.00 0.00 N ATOM 0 H LYS A 2 -17.030 -5.724 5.643 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.454 -6.609 4.468 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.841 -6.147 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.318 -6.930 2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.555 -8.847 2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.146 -8.581 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.275 -7.625 4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.628 -7.295 3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.857 -9.708 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.360 -10.109 4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.756 -10.166 4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.301 -8.934 5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.782 -8.545 3.585 1.00 0.00 H new ATOM 33 N VAL A 3 -14.721 -4.275 3.004 1.00 0.00 N ATOM 34 CA VAL A 3 -14.445 -2.880 2.704 1.00 0.00 C ATOM 35 C VAL A 3 -13.161 -2.455 3.416 1.00 0.00 C ATOM 36 O VAL A 3 -12.946 -1.268 3.665 1.00 0.00 O ATOM 37 CB VAL A 3 -15.651 -2.015 3.079 1.00 0.00 C ATOM 38 CG1 VAL A 3 -16.945 -2.829 3.030 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.459 -1.373 4.454 1.00 0.00 C ATOM 0 H VAL A 3 -14.525 -4.922 2.241 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.284 -2.744 1.635 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.731 -1.214 2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.787 -2.191 3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.093 -3.217 2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.879 -3.660 3.732 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.330 -0.764 4.696 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.341 -2.153 5.206 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.569 -0.744 4.441 1.00 0.00 H new ATOM 49 N ASN A 4 -12.337 -3.445 3.726 1.00 0.00 N ATOM 50 CA ASN A 4 -11.079 -3.189 4.406 1.00 0.00 C ATOM 51 C ASN A 4 -9.931 -3.290 3.399 1.00 0.00 C ATOM 52 O ASN A 4 -9.157 -4.245 3.428 1.00 0.00 O ATOM 53 CB ASN A 4 -10.829 -4.217 5.511 1.00 0.00 C ATOM 54 CG ASN A 4 -9.984 -3.619 6.636 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.470 -2.516 6.543 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.868 -4.405 7.703 1.00 0.00 N ATOM 0 H ASN A 4 -12.517 -4.427 3.518 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.131 -2.193 4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.781 -4.564 5.912 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.322 -5.088 5.095 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.323 -4.095 8.508 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.324 -5.317 7.716 1.00 0.00 H new ATOM 63 N ILE A 5 -9.857 -2.290 2.533 1.00 0.00 N ATOM 64 CA ILE A 5 -8.817 -2.254 1.519 1.00 0.00 C ATOM 65 C ILE A 5 -7.975 -0.989 1.703 1.00 0.00 C ATOM 66 O ILE A 5 -6.964 -0.807 1.026 1.00 0.00 O ATOM 67 CB ILE A 5 -9.425 -2.390 0.121 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.835 -3.591 -0.619 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.268 -1.093 -0.674 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.778 -4.074 -1.722 1.00 0.00 C ATOM 0 H ILE A 5 -10.500 -1.499 2.513 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.145 -3.105 1.633 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.494 -2.573 0.230 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.873 -3.319 -1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.649 -4.401 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.708 -1.217 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.774 -0.282 -0.151 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.209 -0.854 -0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.334 -4.929 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.731 -4.369 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.942 -3.269 -2.438 1.00 0.00 H new ATOM 82 N LYS A 6 -8.424 -0.146 2.621 1.00 0.00 N ATOM 83 CA LYS A 6 -7.725 1.096 2.902 1.00 0.00 C ATOM 84 C LYS A 6 -6.309 0.782 3.385 1.00 0.00 C ATOM 85 O LYS A 6 -5.352 1.444 2.988 1.00 0.00 O ATOM 86 CB LYS A 6 -8.532 1.956 3.878 1.00 0.00 C ATOM 87 CG LYS A 6 -7.857 3.311 4.103 1.00 0.00 C ATOM 88 CD LYS A 6 -8.582 4.111 5.186 1.00 0.00 C ATOM 89 CE LYS A 6 -9.991 4.497 4.733 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.292 5.896 5.111 1.00 0.00 N ATOM 0 H LYS A 6 -9.263 -0.299 3.180 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.627 1.691 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.539 2.107 3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.634 1.434 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.817 3.160 4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.850 3.877 3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.639 3.522 6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.013 5.010 5.421 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.077 4.379 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.721 3.827 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.252 6.142 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.230 5.997 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.606 6.533 4.659 1.00 0.00 H new ATOM 104 N PRO A 7 -6.216 -0.256 4.259 1.00 0.00 N ATOM 105 CA PRO A 7 -4.933 -0.666 4.801 1.00 0.00 C ATOM 106 C PRO A 7 -4.115 -1.429 3.756 1.00 0.00 C ATOM 107 O PRO A 7 -2.897 -1.275 3.683 1.00 0.00 O ATOM 108 CB PRO A 7 -5.271 -1.510 6.020 1.00 0.00 C ATOM 109 CG PRO A 7 -6.723 -1.924 5.850 1.00 0.00 C ATOM 110 CD PRO A 7 -7.329 -1.064 4.752 1.00 0.00 C ATOM 0 HA PRO A 7 -4.306 0.180 5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.621 -2.383 6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.132 -0.941 6.940 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.790 -2.980 5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.269 -1.791 6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.756 -1.677 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.133 -0.437 5.138 1.00 0.00 H new ATOM 118 N LEU A 8 -4.818 -2.235 2.974 1.00 0.00 N ATOM 119 CA LEU A 8 -4.172 -3.022 1.937 1.00 0.00 C ATOM 120 C LEU A 8 -3.685 -2.090 0.826 1.00 0.00 C ATOM 121 O LEU A 8 -2.570 -2.243 0.327 1.00 0.00 O ATOM 122 CB LEU A 8 -5.107 -4.129 1.444 1.00 0.00 C ATOM 123 CG LEU A 8 -4.513 -5.537 1.400 1.00 0.00 C ATOM 124 CD1 LEU A 8 -5.268 -6.481 2.337 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.468 -6.069 -0.034 1.00 0.00 C ATOM 0 H LEU A 8 -5.828 -2.360 3.038 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.294 -3.531 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.987 -4.147 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.449 -3.869 0.442 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.484 -5.484 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.825 -7.476 2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.204 -6.107 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.314 -6.534 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.041 -7.072 -0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.479 -6.103 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.852 -5.411 -0.647 1.00 0.00 H new ATOM 137 N GLU A 9 -4.542 -1.144 0.470 1.00 0.00 N ATOM 138 CA GLU A 9 -4.212 -0.187 -0.572 1.00 0.00 C ATOM 139 C GLU A 9 -2.821 0.401 -0.331 1.00 0.00 C ATOM 140 O GLU A 9 -2.090 0.686 -1.279 1.00 0.00 O ATOM 141 CB GLU A 9 -5.268 0.916 -0.658 1.00 0.00 C ATOM 142 CG GLU A 9 -6.136 0.749 -1.907 1.00 0.00 C ATOM 143 CD GLU A 9 -5.994 1.954 -2.839 1.00 0.00 C ATOM 144 OE1 GLU A 9 -5.914 3.080 -2.302 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.968 1.722 -4.066 1.00 0.00 O ATOM 0 H GLU A 9 -5.465 -1.020 0.885 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.203 -0.709 -1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.897 0.892 0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.780 1.891 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.848 -0.160 -2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.180 0.631 -1.616 1.00 0.00 H new ATOM 153 N ASP A 10 -2.495 0.566 0.943 1.00 0.00 N ATOM 154 CA ASP A 10 -1.205 1.116 1.321 1.00 0.00 C ATOM 155 C ASP A 10 -0.093 0.253 0.722 1.00 0.00 C ATOM 156 O ASP A 10 0.745 0.749 -0.030 1.00 0.00 O ATOM 157 CB ASP A 10 -1.032 1.121 2.840 1.00 0.00 C ATOM 158 CG ASP A 10 0.210 1.856 3.347 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.136 1.155 3.812 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.207 3.103 3.260 1.00 0.00 O ATOM 0 H ASP A 10 -3.103 0.328 1.727 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.153 2.139 0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.914 1.577 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.993 0.089 3.190 1.00 0.00 H new ATOM 166 N LYS A 11 -0.121 -1.023 1.077 1.00 0.00 N ATOM 167 CA LYS A 11 0.874 -1.959 0.583 1.00 0.00 C ATOM 168 C LYS A 11 1.033 -1.779 -0.928 1.00 0.00 C ATOM 169 O LYS A 11 2.073 -2.117 -1.491 1.00 0.00 O ATOM 170 CB LYS A 11 0.518 -3.388 0.999 1.00 0.00 C ATOM 171 CG LYS A 11 1.291 -4.410 0.162 1.00 0.00 C ATOM 172 CD LYS A 11 2.796 -4.138 0.215 1.00 0.00 C ATOM 173 CE LYS A 11 3.503 -4.728 -1.006 1.00 0.00 C ATOM 174 NZ LYS A 11 4.597 -5.630 -0.587 1.00 0.00 N ATOM 0 H LYS A 11 -0.817 -1.431 1.701 1.00 0.00 H new ATOM 0 HA LYS A 11 1.846 -1.754 1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.746 -3.531 2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.553 -3.550 0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.087 -5.415 0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.947 -4.373 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.974 -3.063 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.215 -4.567 1.125 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.787 -5.276 -1.618 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.903 -3.925 -1.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.066 -6.021 -1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.289 -5.098 -0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.207 -6.406 -0.015 1.00 0.00 H new ATOM 188 N ILE A 12 -0.014 -1.248 -1.542 1.00 0.00 N ATOM 189 CA ILE A 12 -0.004 -1.020 -2.976 1.00 0.00 C ATOM 190 C ILE A 12 0.486 0.402 -3.259 1.00 0.00 C ATOM 191 O ILE A 12 1.185 0.638 -4.243 1.00 0.00 O ATOM 192 CB ILE A 12 -1.377 -1.327 -3.577 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.204 -2.203 -2.635 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.240 -1.950 -4.967 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.464 -2.723 -3.333 1.00 0.00 C ATOM 0 H ILE A 12 -0.875 -0.969 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 12 0.693 -1.701 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.915 -0.387 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.601 -3.044 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.484 -1.629 -1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.230 -2.158 -5.372 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.717 -1.257 -5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.675 -2.879 -4.895 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.034 -3.343 -2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.076 -1.880 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.180 -3.316 -4.202 1.00 0.00 H new ATOM 207 N LEU A 13 0.101 1.313 -2.377 1.00 0.00 N ATOM 208 CA LEU A 13 0.493 2.704 -2.519 1.00 0.00 C ATOM 209 C LEU A 13 1.953 2.865 -2.092 1.00 0.00 C ATOM 210 O LEU A 13 2.663 3.728 -2.607 1.00 0.00 O ATOM 211 CB LEU A 13 -0.473 3.614 -1.756 1.00 0.00 C ATOM 212 CG LEU A 13 0.128 4.409 -0.596 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.680 5.752 -1.079 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.887 4.580 0.536 1.00 0.00 C ATOM 0 H LEU A 13 -0.478 1.114 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 13 0.429 3.012 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.913 4.318 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.287 3.002 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 13 0.967 3.842 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.101 6.297 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.457 5.579 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.125 6.337 -1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.434 5.149 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.761 5.113 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.190 3.600 0.904 1.00 0.00 H new ATOM 226 N VAL A 14 2.360 2.020 -1.156 1.00 0.00 N ATOM 227 CA VAL A 14 3.723 2.057 -0.655 1.00 0.00 C ATOM 228 C VAL A 14 4.689 1.719 -1.792 1.00 0.00 C ATOM 229 O VAL A 14 5.623 2.472 -2.062 1.00 0.00 O ATOM 230 CB VAL A 14 3.863 1.122 0.548 1.00 0.00 C ATOM 231 CG1 VAL A 14 4.347 -0.263 0.111 1.00 0.00 C ATOM 232 CG2 VAL A 14 4.795 1.720 1.603 1.00 0.00 C ATOM 0 H VAL A 14 1.769 1.305 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 14 3.974 3.057 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 14 2.878 1.007 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.438 -0.909 0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.630 -0.696 -0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.318 -0.172 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.876 1.035 2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.782 1.879 1.168 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.392 2.673 1.947 1.00 0.00 H new ATOM 242 N GLN A 15 4.431 0.585 -2.427 1.00 0.00 N ATOM 243 CA GLN A 15 5.267 0.138 -3.529 1.00 0.00 C ATOM 244 C GLN A 15 5.349 1.222 -4.606 1.00 0.00 C ATOM 245 O GLN A 15 6.384 1.384 -5.250 1.00 0.00 O ATOM 246 CB GLN A 15 4.746 -1.177 -4.112 1.00 0.00 C ATOM 247 CG GLN A 15 5.888 -2.174 -4.322 1.00 0.00 C ATOM 248 CD GLN A 15 5.560 -3.154 -5.450 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.257 -4.315 -5.230 1.00 0.00 O ATOM 250 NE2 GLN A 15 5.638 -2.623 -6.667 1.00 0.00 N ATOM 0 H GLN A 15 3.656 -0.037 -2.200 1.00 0.00 H new ATOM 0 HA GLN A 15 6.272 -0.044 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.002 -1.607 -3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.246 -0.985 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.806 -1.636 -4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.069 -2.724 -3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.898 -1.643 -6.780 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.438 -3.196 -7.487 1.00 0.00 H new ATOM 259 N ALA A 16 4.245 1.935 -4.768 1.00 0.00 N ATOM 260 CA ALA A 16 4.179 2.998 -5.757 1.00 0.00 C ATOM 261 C ALA A 16 5.271 4.028 -5.464 1.00 0.00 C ATOM 262 O ALA A 16 5.955 4.490 -6.378 1.00 0.00 O ATOM 263 CB ALA A 16 2.779 3.616 -5.749 1.00 0.00 C ATOM 0 H ALA A 16 3.389 1.798 -4.231 1.00 0.00 H new ATOM 0 HA ALA A 16 4.356 2.604 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.729 4.413 -6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.042 2.850 -5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.568 4.025 -4.761 1.00 0.00 H new ATOM 269 N ASN A 17 5.404 4.358 -4.188 1.00 0.00 N ATOM 270 CA ASN A 17 6.402 5.324 -3.764 1.00 0.00 C ATOM 271 C ASN A 17 7.734 4.607 -3.532 1.00 0.00 C ATOM 272 O ASN A 17 8.757 4.995 -4.093 1.00 0.00 O ATOM 273 CB ASN A 17 5.994 6.000 -2.454 1.00 0.00 C ATOM 274 CG ASN A 17 6.405 7.474 -2.444 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.898 8.291 -3.197 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.348 7.768 -1.554 1.00 0.00 N ATOM 0 H ASN A 17 4.836 3.973 -3.433 1.00 0.00 H new ATOM 0 HA ASN A 17 6.493 6.079 -4.545 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.915 5.919 -2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.459 5.484 -1.614 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.690 8.725 -1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.729 7.036 -0.955 1.00 0.00 H new ATOM 283 N GLU A 18 7.676 3.576 -2.704 1.00 0.00 N ATOM 284 CA GLU A 18 8.865 2.801 -2.389 1.00 0.00 C ATOM 285 C GLU A 18 9.539 2.317 -3.676 1.00 0.00 C ATOM 286 O GLU A 18 10.699 1.912 -3.659 1.00 0.00 O ATOM 287 CB GLU A 18 8.526 1.624 -1.473 1.00 0.00 C ATOM 288 CG GLU A 18 8.917 1.928 -0.025 1.00 0.00 C ATOM 289 CD GLU A 18 9.978 0.945 0.475 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.750 0.366 1.559 1.00 0.00 O ATOM 291 OE2 GLU A 18 10.993 0.794 -0.239 1.00 0.00 O ATOM 0 H GLU A 18 6.825 3.258 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 18 9.564 3.445 -1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.459 1.411 -1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.048 0.730 -1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.298 2.947 0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.035 1.872 0.613 1.00 0.00 H new ATOM 299 N ALA A 19 8.781 2.377 -4.761 1.00 0.00 N ATOM 300 CA ALA A 19 9.289 1.950 -6.054 1.00 0.00 C ATOM 301 C ALA A 19 10.414 2.891 -6.490 1.00 0.00 C ATOM 302 O ALA A 19 11.448 2.442 -6.983 1.00 0.00 O ATOM 303 CB ALA A 19 8.141 1.905 -7.065 1.00 0.00 C ATOM 0 H ALA A 19 7.819 2.715 -4.771 1.00 0.00 H new ATOM 0 HA ALA A 19 9.706 0.945 -5.990 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.522 1.585 -8.035 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.382 1.201 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.699 2.897 -7.159 1.00 0.00 H new ATOM 309 N GLU A 20 10.175 4.179 -6.293 1.00 0.00 N ATOM 310 CA GLU A 20 11.155 5.187 -6.660 1.00 0.00 C ATOM 311 C GLU A 20 12.268 5.251 -5.613 1.00 0.00 C ATOM 312 O GLU A 20 13.395 4.835 -5.875 1.00 0.00 O ATOM 313 CB GLU A 20 10.493 6.554 -6.840 1.00 0.00 C ATOM 314 CG GLU A 20 11.462 7.552 -7.480 1.00 0.00 C ATOM 315 CD GLU A 20 10.866 8.962 -7.495 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.107 9.690 -6.510 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.184 9.277 -8.494 1.00 0.00 O ATOM 0 H GLU A 20 9.317 4.548 -5.884 1.00 0.00 H new ATOM 0 HA GLU A 20 11.598 4.905 -7.615 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.605 6.453 -7.464 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.162 6.932 -5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.402 7.556 -6.928 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.692 7.239 -8.499 1.00 0.00 H new ATOM 325 N THR A 21 11.913 5.773 -4.449 1.00 0.00 N ATOM 326 CA THR A 21 12.868 5.897 -3.360 1.00 0.00 C ATOM 327 C THR A 21 13.818 4.697 -3.346 1.00 0.00 C ATOM 328 O THR A 21 13.462 3.614 -3.808 1.00 0.00 O ATOM 329 CB THR A 21 12.083 6.066 -2.059 1.00 0.00 C ATOM 330 OG1 THR A 21 12.409 7.384 -1.625 1.00 0.00 O ATOM 331 CG2 THR A 21 12.607 5.166 -0.938 1.00 0.00 C ATOM 0 H THR A 21 10.976 6.116 -4.235 1.00 0.00 H new ATOM 0 HA THR A 21 13.503 6.774 -3.488 1.00 0.00 H new ATOM 0 HB THR A 21 11.031 5.847 -2.240 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.940 7.578 -0.786 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.015 5.325 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.530 4.122 -1.243 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.650 5.408 -0.734 1.00 0.00 H new ATOM 339 N THR A 22 15.007 4.931 -2.811 1.00 0.00 N ATOM 340 CA THR A 22 16.010 3.883 -2.730 1.00 0.00 C ATOM 341 C THR A 22 15.404 2.609 -2.138 1.00 0.00 C ATOM 342 O THR A 22 14.977 2.599 -0.986 1.00 0.00 O ATOM 343 CB THR A 22 17.195 4.423 -1.928 1.00 0.00 C ATOM 344 OG1 THR A 22 18.168 3.384 -2.002 1.00 0.00 O ATOM 345 CG2 THR A 22 16.886 4.537 -0.433 1.00 0.00 C ATOM 0 H THR A 22 15.298 5.831 -2.429 1.00 0.00 H new ATOM 0 HA THR A 22 16.371 3.603 -3.720 1.00 0.00 H new ATOM 0 HB THR A 22 17.480 5.401 -2.316 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.971 3.652 -1.509 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.760 4.925 0.091 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.045 5.214 -0.286 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.633 3.553 -0.038 1.00 0.00 H new ATOM 353 N THR A 23 15.387 1.565 -2.954 1.00 0.00 N ATOM 354 CA THR A 23 14.841 0.289 -2.525 1.00 0.00 C ATOM 355 C THR A 23 15.716 -0.324 -1.428 1.00 0.00 C ATOM 356 O THR A 23 16.351 -1.355 -1.641 1.00 0.00 O ATOM 357 CB THR A 23 14.699 -0.604 -3.759 1.00 0.00 C ATOM 358 OG1 THR A 23 14.229 -1.844 -3.238 1.00 0.00 O ATOM 359 CG2 THR A 23 16.050 -0.953 -4.388 1.00 0.00 C ATOM 0 H THR A 23 15.743 1.577 -3.910 1.00 0.00 H new ATOM 0 HA THR A 23 13.854 0.411 -2.080 1.00 0.00 H new ATOM 0 HB THR A 23 14.072 -0.105 -4.498 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.854 -2.171 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.892 -1.588 -5.260 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.557 -0.037 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.664 -1.482 -3.660 1.00 0.00 H new ATOM 367 N ALA A 24 15.720 0.337 -0.281 1.00 0.00 N ATOM 368 CA ALA A 24 16.505 -0.129 0.849 1.00 0.00 C ATOM 369 C ALA A 24 15.566 -0.528 1.989 1.00 0.00 C ATOM 370 O ALA A 24 15.474 -1.703 2.341 1.00 0.00 O ATOM 371 CB ALA A 24 17.498 0.959 1.265 1.00 0.00 C ATOM 0 H ALA A 24 15.192 1.192 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 24 17.084 -1.011 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 24 18.087 0.609 2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 24 18.162 1.184 0.430 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.953 1.860 1.548 1.00 0.00 H new ATOM 377 N SER A 25 14.890 0.474 2.533 1.00 0.00 N ATOM 378 CA SER A 25 13.960 0.242 3.625 1.00 0.00 C ATOM 379 C SER A 25 13.162 -1.038 3.371 1.00 0.00 C ATOM 380 O SER A 25 12.756 -1.719 4.312 1.00 0.00 O ATOM 381 CB SER A 25 13.013 1.430 3.805 1.00 0.00 C ATOM 382 OG SER A 25 12.509 1.516 5.134 1.00 0.00 O ATOM 0 H SER A 25 14.968 1.447 2.238 1.00 0.00 H new ATOM 0 HA SER A 25 14.535 0.128 4.544 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.538 2.352 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.181 1.339 3.107 1.00 0.00 H new ATOM 0 HG SER A 25 11.910 2.288 5.207 1.00 0.00 H new TER 388 SER A 25