USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 5 GLN : amide:sc= -1.66! C(o=-0.76!,f=-8!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -160:sc= 0.906 (180deg=0.0797) USER MOD Single : A 1 LYS N :NH3+ -120:sc= 0.0199 (180deg=-0.0156) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0652 K(o=-0.065,f=-3.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.41! C(o=-3.7!,f=-2.4!) USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0458) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 74:sc= 0.00941 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0317 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.664 6.401 -2.496 1.00 0.00 N ATOM 2 CA LYS A 1 -22.954 5.687 -1.411 1.00 0.00 C ATOM 3 C LYS A 1 -21.456 5.726 -1.641 1.00 0.00 C ATOM 4 O LYS A 1 -20.989 5.722 -2.783 1.00 0.00 O ATOM 5 CB LYS A 1 -23.413 4.230 -1.328 1.00 0.00 C ATOM 6 CG LYS A 1 -24.867 4.064 -0.925 1.00 0.00 C ATOM 7 CD LYS A 1 -25.234 2.596 -0.743 1.00 0.00 C ATOM 8 CE LYS A 1 -25.041 1.802 -2.026 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.456 0.383 -1.871 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.210 7.189 -2.093 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.972 6.772 -3.178 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.309 5.744 -2.980 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.189 6.189 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -23.258 3.755 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.785 3.702 -0.610 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.052 4.604 0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.509 4.509 -1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.621 2.163 0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -26.272 2.518 -0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.618 2.263 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.993 1.843 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.308 -0.122 -2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.888 -0.065 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -26.463 0.342 -1.613 1.00 0.00 H new ATOM 25 N ILE A 2 -20.709 5.766 -0.552 1.00 0.00 N ATOM 26 CA ILE A 2 -19.265 5.769 -0.605 1.00 0.00 C ATOM 27 C ILE A 2 -18.764 4.347 -0.824 1.00 0.00 C ATOM 28 O ILE A 2 -19.239 3.416 -0.174 1.00 0.00 O ATOM 29 CB ILE A 2 -18.658 6.347 0.699 1.00 0.00 C ATOM 30 CG1 ILE A 2 -18.938 7.851 0.827 1.00 0.00 C ATOM 31 CG2 ILE A 2 -17.167 6.083 0.763 1.00 0.00 C ATOM 32 CD1 ILE A 2 -20.357 8.191 1.232 1.00 0.00 C ATOM 0 H ILE A 2 -21.091 5.797 0.393 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.950 6.404 -1.433 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.138 5.841 1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -18.252 8.275 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -18.720 8.331 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.763 6.498 1.687 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.986 5.008 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -16.677 6.553 -0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -20.467 9.273 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.051 7.801 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -20.576 7.744 2.202 1.00 0.00 H new ATOM 44 N ASN A 3 -17.829 4.185 -1.752 1.00 0.00 N ATOM 45 CA ASN A 3 -17.294 2.872 -2.095 1.00 0.00 C ATOM 46 C ASN A 3 -16.648 2.212 -0.882 1.00 0.00 C ATOM 47 O ASN A 3 -15.679 2.725 -0.315 1.00 0.00 O ATOM 48 CB ASN A 3 -16.288 2.997 -3.241 1.00 0.00 C ATOM 49 CG ASN A 3 -15.664 1.673 -3.639 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.252 0.609 -3.454 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.469 1.733 -4.208 1.00 0.00 N ATOM 0 H ASN A 3 -17.422 4.954 -2.285 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.119 2.238 -2.420 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.787 3.431 -4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.499 3.689 -2.948 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.004 0.877 -4.510 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.014 2.636 -4.344 1.00 0.00 H new ATOM 58 N LYS A 4 -17.195 1.065 -0.504 1.00 0.00 N ATOM 59 CA LYS A 4 -16.758 0.335 0.672 1.00 0.00 C ATOM 60 C LYS A 4 -15.673 -0.651 0.302 1.00 0.00 C ATOM 61 O LYS A 4 -14.915 -1.110 1.155 1.00 0.00 O ATOM 62 CB LYS A 4 -17.936 -0.407 1.302 1.00 0.00 C ATOM 63 CG LYS A 4 -18.472 0.227 2.575 1.00 0.00 C ATOM 64 CD LYS A 4 -18.821 1.692 2.384 1.00 0.00 C ATOM 65 CE LYS A 4 -19.431 2.284 3.643 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.683 3.742 3.502 1.00 0.00 N ATOM 0 H LYS A 4 -17.958 0.615 -1.009 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.360 1.048 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.744 -0.466 0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.629 -1.430 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.358 -0.316 2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.729 0.133 3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.924 2.250 2.116 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -19.521 1.796 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.367 1.773 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.763 2.111 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.099 4.109 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.786 4.233 3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -20.340 3.906 2.713 1.00 0.00 H new ATOM 80 N GLN A 5 -15.605 -0.986 -0.973 1.00 0.00 N ATOM 81 CA GLN A 5 -14.572 -1.876 -1.455 1.00 0.00 C ATOM 82 C GLN A 5 -13.222 -1.189 -1.317 1.00 0.00 C ATOM 83 O GLN A 5 -12.227 -1.810 -0.949 1.00 0.00 O ATOM 84 CB GLN A 5 -14.833 -2.257 -2.909 1.00 0.00 C ATOM 85 CG GLN A 5 -14.034 -3.460 -3.372 1.00 0.00 C ATOM 86 CD GLN A 5 -14.447 -4.750 -2.679 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.883 -4.748 -1.525 1.00 0.00 O ATOM 88 NE2 GLN A 5 -14.310 -5.864 -3.380 1.00 0.00 N ATOM 0 H GLN A 5 -16.252 -0.655 -1.689 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.574 -2.791 -0.863 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.895 -2.465 -3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.596 -1.406 -3.547 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.156 -3.577 -4.449 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.975 -3.278 -3.189 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.946 -5.826 -4.332 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.569 -6.761 -2.968 1.00 0.00 H new ATOM 97 N LYS A 6 -13.229 0.114 -1.576 1.00 0.00 N ATOM 98 CA LYS A 6 -12.050 0.961 -1.438 1.00 0.00 C ATOM 99 C LYS A 6 -11.427 0.856 -0.049 1.00 0.00 C ATOM 100 O LYS A 6 -10.211 0.978 0.107 1.00 0.00 O ATOM 101 CB LYS A 6 -12.429 2.399 -1.732 1.00 0.00 C ATOM 102 CG LYS A 6 -11.500 3.406 -1.093 1.00 0.00 C ATOM 103 CD LYS A 6 -11.791 4.799 -1.584 1.00 0.00 C ATOM 104 CE LYS A 6 -10.835 5.816 -0.979 1.00 0.00 C ATOM 105 NZ LYS A 6 -11.198 7.210 -1.349 1.00 0.00 N ATOM 0 H LYS A 6 -14.060 0.616 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.302 0.617 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.433 2.553 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.445 2.579 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.609 3.369 -0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.466 3.146 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.712 4.826 -2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.817 5.068 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.839 5.716 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.820 5.604 -1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.522 7.871 -0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.170 7.313 -2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.157 7.422 -1.006 1.00 0.00 H new ATOM 119 N ILE A 7 -12.259 0.648 0.958 1.00 0.00 N ATOM 120 CA ILE A 7 -11.764 0.445 2.314 1.00 0.00 C ATOM 121 C ILE A 7 -10.761 -0.706 2.366 1.00 0.00 C ATOM 122 O ILE A 7 -9.741 -0.612 3.046 1.00 0.00 O ATOM 123 CB ILE A 7 -12.905 0.223 3.326 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.582 1.555 3.618 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.376 -0.384 4.615 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.819 1.798 2.809 1.00 0.00 C ATOM 0 H ILE A 7 -13.274 0.615 0.866 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.252 1.362 2.604 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.627 -0.472 2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.838 1.597 4.677 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.873 2.361 3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.200 -0.531 5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.907 -1.344 4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.641 0.287 5.058 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.243 2.767 3.074 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.568 1.790 1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.548 1.014 3.015 1.00 0.00 H new ATOM 138 N LYS A 8 -11.015 -1.768 1.605 1.00 0.00 N ATOM 139 CA LYS A 8 -10.077 -2.885 1.563 1.00 0.00 C ATOM 140 C LYS A 8 -8.993 -2.601 0.558 1.00 0.00 C ATOM 141 O LYS A 8 -7.950 -3.232 0.584 1.00 0.00 O ATOM 142 CB LYS A 8 -10.726 -4.215 1.184 1.00 0.00 C ATOM 143 CG LYS A 8 -11.975 -4.581 1.961 1.00 0.00 C ATOM 144 CD LYS A 8 -13.192 -3.874 1.407 1.00 0.00 C ATOM 145 CE LYS A 8 -14.471 -4.606 1.778 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.679 -3.903 1.279 1.00 0.00 N ATOM 0 H LYS A 8 -11.844 -1.878 1.021 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.681 -2.980 2.574 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.975 -4.188 0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.991 -5.009 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.128 -5.659 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.844 -4.317 3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.229 -2.854 1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.112 -3.804 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.443 -5.615 1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.531 -4.705 2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.511 -4.219 1.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.558 -2.877 1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.815 -4.119 0.271 1.00 0.00 H new ATOM 160 N ASN A 9 -9.244 -1.661 -0.342 1.00 0.00 N ATOM 161 CA ASN A 9 -8.247 -1.325 -1.340 1.00 0.00 C ATOM 162 C ASN A 9 -6.986 -0.860 -0.640 1.00 0.00 C ATOM 163 O ASN A 9 -5.925 -1.468 -0.770 1.00 0.00 O ATOM 164 CB ASN A 9 -8.706 -0.213 -2.296 1.00 0.00 C ATOM 165 CG ASN A 9 -9.711 -0.642 -3.349 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.532 -1.629 -3.047 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.747 -0.076 -4.441 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.112 -1.129 -0.400 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.074 -2.223 -1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.143 0.594 -1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.830 0.197 -2.798 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.098 0.684 -4.643 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.426 -0.367 -5.144 1.00 0.00 H new ATOM 174 N GLY A 10 -7.133 0.209 0.135 1.00 0.00 N ATOM 175 CA GLY A 10 -6.017 0.756 0.872 1.00 0.00 C ATOM 176 C GLY A 10 -5.538 -0.184 1.949 1.00 0.00 C ATOM 177 O GLY A 10 -4.345 -0.262 2.222 1.00 0.00 O ATOM 0 H GLY A 10 -8.014 0.707 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.198 0.968 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.310 1.705 1.322 1.00 0.00 H new ATOM 181 N ALA A 11 -6.466 -0.917 2.545 1.00 0.00 N ATOM 182 CA ALA A 11 -6.135 -1.866 3.597 1.00 0.00 C ATOM 183 C ALA A 11 -5.317 -3.039 3.051 1.00 0.00 C ATOM 184 O ALA A 11 -4.531 -3.653 3.772 1.00 0.00 O ATOM 185 CB ALA A 11 -7.410 -2.364 4.263 1.00 0.00 C ATOM 0 H ALA A 11 -7.459 -0.872 2.317 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.521 -1.356 4.340 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.156 -3.074 5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.948 -1.520 4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.040 -2.854 3.521 1.00 0.00 H new ATOM 191 N LYS A 12 -5.495 -3.326 1.767 1.00 0.00 N ATOM 192 CA LYS A 12 -4.822 -4.446 1.124 1.00 0.00 C ATOM 193 C LYS A 12 -3.502 -4.004 0.498 1.00 0.00 C ATOM 194 O LYS A 12 -2.505 -4.725 0.553 1.00 0.00 O ATOM 195 CB LYS A 12 -5.773 -5.103 0.111 1.00 0.00 C ATOM 196 CG LYS A 12 -5.110 -5.812 -1.056 1.00 0.00 C ATOM 197 CD LYS A 12 -4.854 -4.836 -2.181 1.00 0.00 C ATOM 198 CE LYS A 12 -4.654 -5.542 -3.513 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.545 -6.533 -3.460 1.00 0.00 N ATOM 0 H LYS A 12 -6.105 -2.793 1.147 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.565 -5.197 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.397 -5.822 0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.438 -4.335 -0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.171 -6.260 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.747 -6.624 -1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.693 -4.145 -2.259 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.971 -4.240 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.577 -6.047 -3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.443 -4.803 -4.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.365 -6.904 -4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.685 -6.073 -3.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.809 -7.316 -2.829 1.00 0.00 H new ATOM 213 N LYS A 13 -3.480 -2.807 -0.067 1.00 0.00 N ATOM 214 CA LYS A 13 -2.275 -2.283 -0.658 1.00 0.00 C ATOM 215 C LYS A 13 -1.427 -1.621 0.402 1.00 0.00 C ATOM 216 O LYS A 13 -0.352 -1.163 0.121 1.00 0.00 O ATOM 217 CB LYS A 13 -2.585 -1.264 -1.739 1.00 0.00 C ATOM 218 CG LYS A 13 -3.310 -0.058 -1.183 1.00 0.00 C ATOM 219 CD LYS A 13 -2.692 1.250 -1.627 1.00 0.00 C ATOM 220 CE LYS A 13 -3.442 2.411 -1.008 1.00 0.00 C ATOM 221 NZ LYS A 13 -2.773 3.713 -1.263 1.00 0.00 N ATOM 0 H LYS A 13 -4.287 -2.186 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.738 -3.119 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.657 -0.944 -2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.195 -1.730 -2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.353 -0.088 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.305 -0.106 -0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.643 1.285 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.721 1.325 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.455 2.441 -1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.528 2.253 0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.322 4.478 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.815 3.696 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.713 3.878 -2.288 1.00 0.00 H new ATOM 235 N ALA A 14 -1.918 -1.543 1.621 1.00 0.00 N ATOM 236 CA ALA A 14 -1.075 -1.082 2.715 1.00 0.00 C ATOM 237 C ALA A 14 0.033 -2.093 2.917 1.00 0.00 C ATOM 238 O ALA A 14 1.107 -1.789 3.423 1.00 0.00 O ATOM 239 CB ALA A 14 -1.879 -0.905 3.991 1.00 0.00 C ATOM 0 H ALA A 14 -2.874 -1.786 1.881 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.653 -0.108 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.222 -0.560 4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.667 -0.170 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.326 -1.858 4.275 1.00 0.00 H new ATOM 245 N LEU A 15 -0.264 -3.304 2.487 1.00 0.00 N ATOM 246 CA LEU A 15 0.677 -4.398 2.504 1.00 0.00 C ATOM 247 C LEU A 15 1.432 -4.436 1.183 1.00 0.00 C ATOM 248 O LEU A 15 2.614 -4.776 1.128 1.00 0.00 O ATOM 249 CB LEU A 15 -0.107 -5.687 2.703 1.00 0.00 C ATOM 250 CG LEU A 15 -1.273 -5.546 3.677 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.219 -6.729 3.566 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.763 -5.397 5.102 1.00 0.00 C ATOM 0 H LEU A 15 -1.179 -3.555 2.112 1.00 0.00 H new ATOM 0 HA LEU A 15 1.400 -4.275 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.488 -6.024 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.568 -6.461 3.067 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.828 -4.645 3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.041 -6.605 4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.615 -6.784 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.680 -7.648 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.609 -5.298 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.180 -6.277 5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.134 -4.509 5.173 1.00 0.00 H new ATOM 264 N GLY A 16 0.727 -4.061 0.119 1.00 0.00 N ATOM 265 CA GLY A 16 1.300 -4.061 -1.209 1.00 0.00 C ATOM 266 C GLY A 16 2.223 -2.889 -1.423 1.00 0.00 C ATOM 267 O GLY A 16 3.378 -3.050 -1.811 1.00 0.00 O ATOM 0 H GLY A 16 -0.245 -3.754 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.849 -4.989 -1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.500 -4.033 -1.949 1.00 0.00 H new ATOM 271 N VAL A 17 1.710 -1.706 -1.136 1.00 0.00 N ATOM 272 CA VAL A 17 2.454 -0.468 -1.338 1.00 0.00 C ATOM 273 C VAL A 17 3.615 -0.389 -0.370 1.00 0.00 C ATOM 274 O VAL A 17 4.608 0.278 -0.622 1.00 0.00 O ATOM 275 CB VAL A 17 1.547 0.769 -1.177 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.363 1.164 0.280 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.063 1.938 -2.002 1.00 0.00 C ATOM 0 H VAL A 17 0.772 -1.573 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 17 2.837 -0.474 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 17 0.563 0.493 -1.557 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.717 2.040 0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.907 0.338 0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.333 1.398 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.404 2.796 -1.869 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.069 2.199 -1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.086 1.658 -3.055 1.00 0.00 H new ATOM 287 N ALA A 18 3.483 -1.092 0.734 1.00 0.00 N ATOM 288 CA ALA A 18 4.575 -1.213 1.695 1.00 0.00 C ATOM 289 C ALA A 18 5.787 -1.879 1.047 1.00 0.00 C ATOM 290 O ALA A 18 6.923 -1.700 1.483 1.00 0.00 O ATOM 291 CB ALA A 18 4.133 -1.997 2.920 1.00 0.00 C ATOM 0 H ALA A 18 2.633 -1.591 0.995 1.00 0.00 H new ATOM 0 HA ALA A 18 4.858 -0.210 2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.963 -2.074 3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.299 -1.484 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.819 -2.996 2.619 1.00 0.00 H new ATOM 297 N SER A 19 5.541 -2.629 -0.016 1.00 0.00 N ATOM 298 CA SER A 19 6.600 -3.281 -0.760 1.00 0.00 C ATOM 299 C SER A 19 6.991 -2.397 -1.933 1.00 0.00 C ATOM 300 O SER A 19 7.834 -2.749 -2.755 1.00 0.00 O ATOM 301 CB SER A 19 6.113 -4.633 -1.265 1.00 0.00 C ATOM 302 OG SER A 19 5.532 -5.390 -0.213 1.00 0.00 O ATOM 0 H SER A 19 4.605 -2.801 -0.384 1.00 0.00 H new ATOM 0 HA SER A 19 7.466 -3.438 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.381 -4.486 -2.059 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.947 -5.185 -1.698 1.00 0.00 H new ATOM 0 HG SER A 19 4.651 -5.022 0.007 1.00 0.00 H new ATOM 308 N LYS A 20 6.361 -1.236 -1.993 1.00 0.00 N ATOM 309 CA LYS A 20 6.604 -0.279 -3.046 1.00 0.00 C ATOM 310 C LYS A 20 7.246 0.962 -2.461 1.00 0.00 C ATOM 311 O LYS A 20 7.410 1.977 -3.134 1.00 0.00 O ATOM 312 CB LYS A 20 5.302 0.082 -3.760 1.00 0.00 C ATOM 313 CG LYS A 20 4.964 -0.820 -4.942 1.00 0.00 C ATOM 314 CD LYS A 20 4.893 -2.288 -4.550 1.00 0.00 C ATOM 315 CE LYS A 20 4.611 -3.172 -5.752 1.00 0.00 C ATOM 316 NZ LYS A 20 5.720 -3.136 -6.742 1.00 0.00 N ATOM 0 H LYS A 20 5.666 -0.935 -1.309 1.00 0.00 H new ATOM 0 HA LYS A 20 7.278 -0.723 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.484 0.041 -3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.367 1.112 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.008 -0.514 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.716 -0.691 -5.721 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.834 -2.588 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.112 -2.429 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.455 -4.198 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.687 -2.849 -6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.606 -3.917 -7.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.701 -2.230 -7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.630 -3.236 -6.248 1.00 0.00 H new ATOM 330 N VAL A 21 7.607 0.860 -1.189 1.00 0.00 N ATOM 331 CA VAL A 21 8.154 1.982 -0.448 1.00 0.00 C ATOM 332 C VAL A 21 9.360 1.538 0.368 1.00 0.00 C ATOM 333 O VAL A 21 10.336 2.264 0.505 1.00 0.00 O ATOM 334 CB VAL A 21 7.101 2.612 0.498 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.834 2.955 -0.259 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.784 1.692 1.669 1.00 0.00 C ATOM 0 H VAL A 21 7.528 0.000 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 21 8.456 2.735 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 21 7.529 3.532 0.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.109 3.396 0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.065 3.667 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.415 2.049 -0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.042 2.165 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.390 0.748 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.693 1.504 2.240 1.00 0.00 H new ATOM 346 N ALA A 22 9.296 0.327 0.890 1.00 0.00 N ATOM 347 CA ALA A 22 10.380 -0.210 1.692 1.00 0.00 C ATOM 348 C ALA A 22 11.642 -0.435 0.857 1.00 0.00 C ATOM 349 O ALA A 22 12.724 -0.013 1.266 1.00 0.00 O ATOM 350 CB ALA A 22 9.929 -1.493 2.359 1.00 0.00 C ATOM 0 H ALA A 22 8.503 -0.304 0.773 1.00 0.00 H new ATOM 0 HA ALA A 22 10.637 0.519 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.743 -1.896 2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.071 -1.288 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.647 -2.220 1.597 1.00 0.00 H new ATOM 356 N PRO A 23 11.540 -1.075 -0.331 1.00 0.00 N ATOM 357 CA PRO A 23 12.706 -1.332 -1.169 1.00 0.00 C ATOM 358 C PRO A 23 13.207 -0.057 -1.825 1.00 0.00 C ATOM 359 O PRO A 23 14.368 0.040 -2.220 1.00 0.00 O ATOM 360 CB PRO A 23 12.204 -2.318 -2.233 1.00 0.00 C ATOM 361 CG PRO A 23 10.841 -2.725 -1.790 1.00 0.00 C ATOM 362 CD PRO A 23 10.322 -1.592 -0.963 1.00 0.00 C ATOM 0 HA PRO A 23 13.543 -1.724 -0.591 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.173 -1.851 -3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.865 -3.181 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.192 -2.913 -2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.878 -3.647 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.830 -0.836 -1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.594 -1.929 -0.225 1.00 0.00 H new ATOM 370 N VAL A 24 12.326 0.934 -1.927 1.00 0.00 N ATOM 371 CA VAL A 24 12.708 2.201 -2.530 1.00 0.00 C ATOM 372 C VAL A 24 13.501 3.044 -1.533 1.00 0.00 C ATOM 373 O VAL A 24 14.524 3.616 -1.882 1.00 0.00 O ATOM 374 CB VAL A 24 11.505 2.995 -3.103 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.613 2.076 -3.908 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.709 3.718 -2.030 1.00 0.00 C ATOM 0 H VAL A 24 11.359 0.884 -1.605 1.00 0.00 H new ATOM 0 HA VAL A 24 13.343 1.965 -3.384 1.00 0.00 H new ATOM 0 HB VAL A 24 11.911 3.768 -3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.771 2.643 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.183 1.646 -4.732 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.241 1.276 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.881 4.256 -2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.318 2.993 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.356 4.425 -1.511 1.00 0.00 H new ATOM 386 N VAL A 25 13.058 3.073 -0.277 1.00 0.00 N ATOM 387 CA VAL A 25 13.771 3.795 0.778 1.00 0.00 C ATOM 388 C VAL A 25 15.077 3.114 1.073 1.00 0.00 C ATOM 389 O VAL A 25 16.040 3.727 1.509 1.00 0.00 O ATOM 390 CB VAL A 25 12.927 3.887 2.058 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.697 4.566 3.181 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.654 4.646 1.759 1.00 0.00 C ATOM 0 H VAL A 25 12.208 2.605 0.036 1.00 0.00 H new ATOM 0 HA VAL A 25 13.962 4.808 0.425 1.00 0.00 H new ATOM 0 HB VAL A 25 12.684 2.878 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.072 4.615 4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.599 3.995 3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.973 5.575 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.050 4.715 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.902 5.649 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.091 4.122 0.986 1.00 0.00 H new ATOM 402 N ALA A 26 15.111 1.848 0.779 1.00 0.00 N ATOM 403 CA ALA A 26 16.322 1.079 0.883 1.00 0.00 C ATOM 404 C ALA A 26 17.305 1.483 -0.208 1.00 0.00 C ATOM 405 O ALA A 26 18.462 1.073 -0.205 1.00 0.00 O ATOM 406 CB ALA A 26 15.951 -0.372 0.808 1.00 0.00 C ATOM 0 H ALA A 26 14.301 1.316 0.460 1.00 0.00 H new ATOM 0 HA ALA A 26 16.824 1.269 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.851 -0.982 0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.276 -0.618 1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.456 -0.572 -0.142 1.00 0.00 H new ATOM 412 N ALA A 27 16.820 2.304 -1.134 1.00 0.00 N ATOM 413 CA ALA A 27 17.647 2.869 -2.186 1.00 0.00 C ATOM 414 C ALA A 27 17.852 4.364 -1.949 1.00 0.00 C ATOM 415 O ALA A 27 18.826 4.954 -2.417 1.00 0.00 O ATOM 416 CB ALA A 27 17.005 2.629 -3.547 1.00 0.00 C ATOM 0 H ALA A 27 15.843 2.594 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 27 18.620 2.378 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.635 3.057 -4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.898 1.557 -3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.023 3.101 -3.574 1.00 0.00 H new ATOM 422 N PHE A 28 16.920 4.968 -1.218 1.00 0.00 N ATOM 423 CA PHE A 28 16.991 6.383 -0.883 1.00 0.00 C ATOM 424 C PHE A 28 17.882 6.597 0.327 1.00 0.00 C ATOM 425 O PHE A 28 18.665 7.543 0.384 1.00 0.00 O ATOM 426 CB PHE A 28 15.590 6.931 -0.609 1.00 0.00 C ATOM 427 CG PHE A 28 14.815 7.245 -1.838 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.933 6.319 -2.324 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.964 8.446 -2.508 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.203 6.559 -3.449 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.231 8.706 -3.651 1.00 0.00 C ATOM 432 CZ PHE A 28 13.344 7.756 -4.124 1.00 0.00 C ATOM 0 H PHE A 28 16.099 4.492 -0.844 1.00 0.00 H new ATOM 0 HA PHE A 28 17.420 6.919 -1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.035 6.203 -0.017 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.676 7.834 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.813 5.379 -1.806 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.658 9.185 -2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.513 5.812 -3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.350 9.645 -4.171 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.765 7.949 -5.015 1.00 0.00 H new ATOM 442 N ALA A 29 17.746 5.707 1.293 1.00 0.00 N ATOM 443 CA ALA A 29 18.522 5.765 2.513 1.00 0.00 C ATOM 444 C ALA A 29 19.884 5.118 2.304 1.00 0.00 C ATOM 445 O ALA A 29 20.914 5.701 2.643 1.00 0.00 O ATOM 446 CB ALA A 29 17.763 5.078 3.635 1.00 0.00 C ATOM 0 H ALA A 29 17.093 4.924 1.251 1.00 0.00 H new ATOM 0 HA ALA A 29 18.683 6.808 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.350 5.123 4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.808 5.581 3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.585 4.036 3.369 1.00 0.00 H new ATOM 452 N ARG A 30 19.894 3.911 1.752 1.00 0.00 N ATOM 453 CA ARG A 30 21.150 3.232 1.469 1.00 0.00 C ATOM 454 C ARG A 30 21.542 3.437 0.012 1.00 0.00 C ATOM 455 O ARG A 30 21.068 2.671 -0.845 1.00 0.00 O ATOM 456 CB ARG A 30 21.072 1.734 1.790 1.00 0.00 C ATOM 457 CG ARG A 30 20.908 1.429 3.272 1.00 0.00 C ATOM 458 CD ARG A 30 19.453 1.475 3.703 1.00 0.00 C ATOM 459 NE ARG A 30 18.722 0.281 3.283 1.00 0.00 N ATOM 460 CZ ARG A 30 17.755 -0.293 3.999 1.00 0.00 C ATOM 461 NH1 ARG A 30 17.350 0.255 5.137 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.194 -1.417 3.571 1.00 0.00 N ATOM 463 OXT ARG A 30 22.323 4.370 -0.269 1.00 0.00 O ATOM 0 H ARG A 30 19.057 3.388 1.494 1.00 0.00 H new ATOM 0 HA ARG A 30 21.914 3.669 2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.235 1.299 1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.977 1.247 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.319 0.443 3.487 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.482 2.148 3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.398 1.571 4.787 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.977 2.360 3.280 1.00 0.00 H new ATOM 0 HE ARG A 30 18.967 -0.139 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.779 1.119 5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.610 -0.188 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.503 -1.840 2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.454 -1.858 4.117 1.00 0.00 H new TER 477 ARG A 30