USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 ARG N :NH3+ -167:sc= -0.0176 (180deg=-0.185) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -84:sc= 0.932 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.243 K(o=-0.24,f=-1.9) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.672 2.970 -9.203 1.00 0.00 N ATOM 2 CA ARG A 1 -21.111 2.667 -8.985 1.00 0.00 C ATOM 3 C ARG A 1 -21.383 2.306 -7.529 1.00 0.00 C ATOM 4 O ARG A 1 -22.460 2.583 -7.001 1.00 0.00 O ATOM 5 CB ARG A 1 -21.509 1.507 -9.902 1.00 0.00 C ATOM 6 CG ARG A 1 -22.989 1.480 -10.241 1.00 0.00 C ATOM 7 CD ARG A 1 -23.786 0.721 -9.194 1.00 0.00 C ATOM 8 NE ARG A 1 -25.193 1.118 -9.182 1.00 0.00 N ATOM 9 CZ ARG A 1 -26.021 0.879 -8.167 1.00 0.00 C ATOM 10 NH1 ARG A 1 -25.588 0.250 -7.082 1.00 0.00 N ATOM 11 NH2 ARG A 1 -27.285 1.276 -8.235 1.00 0.00 N ATOM 0 H1 ARG A 1 -19.549 3.420 -10.132 1.00 0.00 H new ATOM 0 H2 ARG A 1 -19.336 3.614 -8.459 1.00 0.00 H new ATOM 0 H3 ARG A 1 -19.123 2.088 -9.171 1.00 0.00 H new ATOM 0 HA ARG A 1 -21.704 3.551 -9.219 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.934 1.572 -10.826 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -21.237 0.566 -9.423 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -23.365 2.500 -10.317 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -23.132 1.015 -11.216 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -23.713 -0.349 -9.388 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -23.351 0.897 -8.210 1.00 0.00 H new ATOM 0 HE ARG A 1 -25.562 1.606 -9.998 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -24.616 -0.053 -7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -26.227 0.070 -6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -27.622 1.764 -9.065 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -27.920 1.093 -7.458 1.00 0.00 H new ATOM 27 N VAL A 2 -20.399 1.687 -6.886 1.00 0.00 N ATOM 28 CA VAL A 2 -20.529 1.287 -5.490 1.00 0.00 C ATOM 29 C VAL A 2 -19.300 1.692 -4.685 1.00 0.00 C ATOM 30 O VAL A 2 -19.416 2.216 -3.577 1.00 0.00 O ATOM 31 CB VAL A 2 -20.739 -0.233 -5.357 1.00 0.00 C ATOM 32 CG1 VAL A 2 -22.086 -0.640 -5.931 1.00 0.00 C ATOM 33 CG2 VAL A 2 -19.608 -0.988 -6.038 1.00 0.00 C ATOM 0 H VAL A 2 -19.502 1.451 -7.310 1.00 0.00 H new ATOM 0 HA VAL A 2 -21.404 1.802 -5.095 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.732 -0.492 -4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.215 -1.717 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -22.882 -0.126 -5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -22.129 -0.369 -6.986 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.772 -2.061 -5.934 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -19.580 -0.726 -7.096 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -18.659 -0.720 -5.573 1.00 0.00 H new ATOM 43 N LYS A 3 -18.120 1.444 -5.249 1.00 0.00 N ATOM 44 CA LYS A 3 -16.867 1.785 -4.584 1.00 0.00 C ATOM 45 C LYS A 3 -16.699 0.980 -3.297 1.00 0.00 C ATOM 46 O LYS A 3 -17.546 1.033 -2.405 1.00 0.00 O ATOM 47 CB LYS A 3 -16.818 3.283 -4.274 1.00 0.00 C ATOM 48 CG LYS A 3 -15.454 3.910 -4.510 1.00 0.00 C ATOM 49 CD LYS A 3 -14.521 3.676 -3.333 1.00 0.00 C ATOM 50 CE LYS A 3 -13.122 4.199 -3.618 1.00 0.00 C ATOM 51 NZ LYS A 3 -12.929 5.583 -3.102 1.00 0.00 N ATOM 0 H LYS A 3 -18.006 1.008 -6.164 1.00 0.00 H new ATOM 0 HA LYS A 3 -16.047 1.536 -5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -17.556 3.797 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -17.105 3.440 -3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.012 3.492 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.569 4.981 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.921 4.169 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.474 2.610 -3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.387 3.536 -3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.941 4.184 -4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.963 5.902 -3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.613 6.221 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.076 5.593 -2.073 1.00 0.00 H new ATOM 65 N ARG A 4 -15.603 0.235 -3.210 1.00 0.00 N ATOM 66 CA ARG A 4 -15.326 -0.582 -2.034 1.00 0.00 C ATOM 67 C ARG A 4 -13.834 -0.592 -1.715 1.00 0.00 C ATOM 68 O ARG A 4 -13.083 -1.416 -2.238 1.00 0.00 O ATOM 69 CB ARG A 4 -15.817 -2.014 -2.253 1.00 0.00 C ATOM 70 CG ARG A 4 -17.261 -2.234 -1.834 1.00 0.00 C ATOM 71 CD ARG A 4 -17.626 -3.709 -1.851 1.00 0.00 C ATOM 72 NE ARG A 4 -16.818 -4.483 -0.911 1.00 0.00 N ATOM 73 CZ ARG A 4 -17.058 -5.756 -0.601 1.00 0.00 C ATOM 74 NH1 ARG A 4 -18.078 -6.400 -1.152 1.00 0.00 N ATOM 75 NH2 ARG A 4 -16.273 -6.386 0.263 1.00 0.00 N ATOM 0 H ARG A 4 -14.892 0.180 -3.939 1.00 0.00 H new ATOM 0 HA ARG A 4 -15.859 -0.145 -1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.711 -2.268 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.177 -2.698 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -17.416 -1.831 -0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -17.923 -1.686 -2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -18.681 -3.824 -1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -17.490 -4.105 -2.858 1.00 0.00 H new ATOM 0 HE ARG A 4 -16.024 -4.022 -0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -18.684 -5.921 -1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -18.256 -7.375 -0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.487 -5.896 0.689 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.456 -7.361 0.501 1.00 0.00 H new ATOM 89 N VAL A 5 -13.410 0.327 -0.852 1.00 0.00 N ATOM 90 CA VAL A 5 -12.009 0.418 -0.463 1.00 0.00 C ATOM 91 C VAL A 5 -11.616 -0.749 0.436 1.00 0.00 C ATOM 92 O VAL A 5 -12.466 -1.350 1.094 1.00 0.00 O ATOM 93 CB VAL A 5 -11.707 1.738 0.272 1.00 0.00 C ATOM 94 CG1 VAL A 5 -10.209 2.002 0.297 1.00 0.00 C ATOM 95 CG2 VAL A 5 -12.449 2.900 -0.373 1.00 0.00 C ATOM 0 H VAL A 5 -14.017 1.018 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.425 0.385 -1.383 1.00 0.00 H new ATOM 0 HB VAL A 5 -12.057 1.645 1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.013 2.938 0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.704 1.186 0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.835 2.072 -0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.220 3.821 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.137 2.999 -1.413 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.522 2.714 -0.332 1.00 0.00 H new ATOM 105 N TRP A 6 -10.326 -1.068 0.459 1.00 0.00 N ATOM 106 CA TRP A 6 -9.828 -2.168 1.278 1.00 0.00 C ATOM 107 C TRP A 6 -8.971 -1.637 2.430 1.00 0.00 C ATOM 108 O TRP A 6 -8.001 -0.914 2.206 1.00 0.00 O ATOM 109 CB TRP A 6 -9.019 -3.150 0.426 1.00 0.00 C ATOM 110 CG TRP A 6 -9.515 -3.278 -0.985 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.799 -3.124 -1.420 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.733 -3.591 -2.143 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.863 -3.317 -2.779 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.608 -3.607 -3.246 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.378 -3.858 -2.358 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.173 -3.878 -4.539 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.947 -4.129 -3.643 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.842 -4.136 -4.720 1.00 0.00 C ATOM 0 H TRP A 6 -9.608 -0.582 -0.078 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.685 -2.695 1.697 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.978 -2.828 0.408 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.041 -4.131 0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.642 -2.885 -0.788 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.707 -3.255 -3.348 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.680 -3.853 -1.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.862 -3.884 -5.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.902 -4.339 -3.819 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.474 -4.349 -5.713 1.00 0.00 H new ATOM 129 N PRO A 7 -9.332 -1.972 3.683 1.00 0.00 N ATOM 130 CA PRO A 7 -8.605 -1.506 4.863 1.00 0.00 C ATOM 131 C PRO A 7 -7.371 -2.341 5.205 1.00 0.00 C ATOM 132 O PRO A 7 -6.265 -1.812 5.301 1.00 0.00 O ATOM 133 CB PRO A 7 -9.643 -1.623 5.976 1.00 0.00 C ATOM 134 CG PRO A 7 -10.563 -2.720 5.551 1.00 0.00 C ATOM 135 CD PRO A 7 -10.492 -2.809 4.045 1.00 0.00 C ATOM 0 HA PRO A 7 -8.210 -0.502 4.707 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.170 -1.855 6.930 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.184 -0.686 6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.269 -3.666 6.006 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.583 -2.514 5.876 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.358 -3.839 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.408 -2.441 3.581 1.00 0.00 H new ATOM 143 N LEU A 8 -7.568 -3.639 5.411 1.00 0.00 N ATOM 144 CA LEU A 8 -6.466 -4.527 5.767 1.00 0.00 C ATOM 145 C LEU A 8 -5.790 -5.094 4.529 1.00 0.00 C ATOM 146 O LEU A 8 -4.589 -5.363 4.535 1.00 0.00 O ATOM 147 CB LEU A 8 -6.970 -5.668 6.655 1.00 0.00 C ATOM 148 CG LEU A 8 -8.036 -6.564 6.019 1.00 0.00 C ATOM 149 CD1 LEU A 8 -7.853 -8.008 6.460 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.430 -6.067 6.370 1.00 0.00 C ATOM 0 H LEU A 8 -8.476 -4.098 5.338 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.730 -3.941 6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.120 -6.288 6.941 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.376 -5.242 7.572 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.920 -6.521 4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.620 -8.630 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.868 -8.360 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.940 -8.071 7.545 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.174 -6.716 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.559 -6.079 7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.557 -5.050 6.000 1.00 0.00 H new ATOM 162 N VAL A 9 -6.565 -5.275 3.470 1.00 0.00 N ATOM 163 CA VAL A 9 -6.044 -5.813 2.226 1.00 0.00 C ATOM 164 C VAL A 9 -4.829 -5.028 1.749 1.00 0.00 C ATOM 165 O VAL A 9 -3.716 -5.551 1.704 1.00 0.00 O ATOM 166 CB VAL A 9 -7.116 -5.800 1.126 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.636 -6.564 -0.091 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.425 -6.373 1.644 1.00 0.00 C ATOM 0 H VAL A 9 -7.561 -5.056 3.449 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.746 -6.842 2.425 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.294 -4.766 0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.408 -6.545 -0.860 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.728 -6.101 -0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.427 -7.597 0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.170 -6.354 0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.268 -7.401 1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.776 -5.775 2.485 1.00 0.00 H new ATOM 178 N ILE A 10 -5.054 -3.770 1.397 1.00 0.00 N ATOM 179 CA ILE A 10 -3.986 -2.905 0.922 1.00 0.00 C ATOM 180 C ILE A 10 -2.859 -2.806 1.945 1.00 0.00 C ATOM 181 O ILE A 10 -1.680 -2.822 1.591 1.00 0.00 O ATOM 182 CB ILE A 10 -4.513 -1.489 0.603 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.569 -1.554 -0.500 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.371 -0.567 0.195 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.427 -0.311 -0.588 1.00 0.00 C ATOM 0 H ILE A 10 -5.971 -3.325 1.432 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.596 -3.353 0.008 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.973 -1.082 1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.073 -1.712 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.211 -2.418 -0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.765 0.425 -0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.650 -0.498 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.879 -0.967 -0.692 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.154 -0.427 -1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.951 -0.163 0.356 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.795 0.553 -0.792 1.00 0.00 H new ATOM 197 N ARG A 11 -3.233 -2.703 3.217 1.00 0.00 N ATOM 198 CA ARG A 11 -2.261 -2.594 4.297 1.00 0.00 C ATOM 199 C ARG A 11 -1.254 -3.741 4.268 1.00 0.00 C ATOM 200 O ARG A 11 -0.157 -3.624 4.814 1.00 0.00 O ATOM 201 CB ARG A 11 -2.976 -2.556 5.649 1.00 0.00 C ATOM 202 CG ARG A 11 -2.553 -1.391 6.529 1.00 0.00 C ATOM 203 CD ARG A 11 -3.215 -0.095 6.094 1.00 0.00 C ATOM 204 NE ARG A 11 -3.541 0.762 7.233 1.00 0.00 N ATOM 205 CZ ARG A 11 -4.590 0.565 8.032 1.00 0.00 C ATOM 206 NH1 ARG A 11 -5.414 -0.454 7.818 1.00 0.00 N ATOM 207 NH2 ARG A 11 -4.814 1.391 9.045 1.00 0.00 N ATOM 0 H ARG A 11 -4.206 -2.693 3.524 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.710 -1.664 4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.051 -2.501 5.480 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.784 -3.489 6.179 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.814 -1.604 7.566 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.470 -1.278 6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.552 0.441 5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.125 -0.321 5.538 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.931 1.556 7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.246 -1.091 7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.215 -0.600 8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.184 2.176 9.212 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.616 1.242 9.657 1.00 0.00 H new ATOM 221 N THR A 12 -1.624 -4.841 3.621 1.00 0.00 N ATOM 222 CA THR A 12 -0.738 -5.992 3.517 1.00 0.00 C ATOM 223 C THR A 12 0.224 -5.787 2.361 1.00 0.00 C ATOM 224 O THR A 12 1.436 -5.954 2.503 1.00 0.00 O ATOM 225 CB THR A 12 -1.539 -7.281 3.314 1.00 0.00 C ATOM 226 OG1 THR A 12 -1.939 -7.417 1.962 1.00 0.00 O ATOM 227 CG2 THR A 12 -2.782 -7.356 4.172 1.00 0.00 C ATOM 0 H THR A 12 -2.528 -4.959 3.163 1.00 0.00 H new ATOM 0 HA THR A 12 -0.176 -6.086 4.446 1.00 0.00 H new ATOM 0 HB THR A 12 -0.866 -8.087 3.609 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.765 -6.912 1.813 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.302 -8.294 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.501 -7.307 5.224 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.440 -6.521 3.933 1.00 0.00 H new ATOM 235 N VAL A 13 -0.330 -5.400 1.221 1.00 0.00 N ATOM 236 CA VAL A 13 0.461 -5.139 0.038 1.00 0.00 C ATOM 237 C VAL A 13 1.412 -3.980 0.289 1.00 0.00 C ATOM 238 O VAL A 13 2.535 -3.959 -0.214 1.00 0.00 O ATOM 239 CB VAL A 13 -0.430 -4.805 -1.172 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.400 -4.722 -2.443 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.543 -5.832 -1.318 1.00 0.00 C ATOM 0 H VAL A 13 -1.333 -5.260 1.095 1.00 0.00 H new ATOM 0 HA VAL A 13 1.027 -6.044 -0.185 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.888 -3.830 -1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.249 -4.485 -3.286 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.154 -3.942 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.891 -5.679 -2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.162 -5.578 -2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.109 -6.821 -1.462 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.157 -5.833 -0.418 1.00 0.00 H new ATOM 251 N ILE A 14 0.947 -3.013 1.077 1.00 0.00 N ATOM 252 CA ILE A 14 1.746 -1.848 1.403 1.00 0.00 C ATOM 253 C ILE A 14 2.811 -2.186 2.443 1.00 0.00 C ATOM 254 O ILE A 14 3.939 -1.697 2.373 1.00 0.00 O ATOM 255 CB ILE A 14 0.869 -0.688 1.923 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.147 -0.272 0.856 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.732 0.500 2.328 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.483 0.354 -0.370 1.00 0.00 C ATOM 0 H ILE A 14 0.018 -3.019 1.499 1.00 0.00 H new ATOM 0 HA ILE A 14 2.235 -1.530 0.482 1.00 0.00 H new ATOM 0 HB ILE A 14 0.329 -1.033 2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.721 -1.147 0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.852 0.435 1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.094 1.306 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.420 0.198 3.118 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.300 0.848 1.465 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.297 0.623 -1.082 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.034 1.249 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.166 -0.359 -0.832 1.00 0.00 H new ATOM 270 N ALA A 15 2.443 -3.023 3.405 1.00 0.00 N ATOM 271 CA ALA A 15 3.363 -3.428 4.462 1.00 0.00 C ATOM 272 C ALA A 15 4.390 -4.436 3.952 1.00 0.00 C ATOM 273 O ALA A 15 5.393 -4.700 4.616 1.00 0.00 O ATOM 274 CB ALA A 15 2.590 -4.011 5.635 1.00 0.00 C ATOM 0 H ALA A 15 1.513 -3.435 3.476 1.00 0.00 H new ATOM 0 HA ALA A 15 3.903 -2.541 4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.287 -4.310 6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.904 -3.261 6.027 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.024 -4.881 5.302 1.00 0.00 H new ATOM 280 N GLY A 16 4.138 -5.000 2.774 1.00 0.00 N ATOM 281 CA GLY A 16 5.054 -5.974 2.208 1.00 0.00 C ATOM 282 C GLY A 16 5.921 -5.394 1.107 1.00 0.00 C ATOM 283 O GLY A 16 6.998 -5.915 0.819 1.00 0.00 O ATOM 0 H GLY A 16 3.317 -4.800 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.693 -6.367 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.484 -6.814 1.811 1.00 0.00 H new ATOM 287 N TYR A 17 5.452 -4.315 0.487 1.00 0.00 N ATOM 288 CA TYR A 17 6.195 -3.672 -0.591 1.00 0.00 C ATOM 289 C TYR A 17 6.986 -2.477 -0.072 1.00 0.00 C ATOM 290 O TYR A 17 8.149 -2.289 -0.426 1.00 0.00 O ATOM 291 CB TYR A 17 5.243 -3.226 -1.703 1.00 0.00 C ATOM 292 CG TYR A 17 5.062 -4.255 -2.794 1.00 0.00 C ATOM 293 CD1 TYR A 17 4.164 -5.304 -2.646 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.788 -4.175 -3.976 1.00 0.00 C ATOM 295 CE1 TYR A 17 3.996 -6.246 -3.644 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.625 -5.112 -4.979 1.00 0.00 C ATOM 297 CZ TYR A 17 4.729 -6.145 -4.808 1.00 0.00 C ATOM 298 OH TYR A 17 4.562 -7.079 -5.804 1.00 0.00 O ATOM 0 H TYR A 17 4.563 -3.869 0.712 1.00 0.00 H new ATOM 0 HA TYR A 17 6.898 -4.400 -0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.271 -2.996 -1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.620 -2.303 -2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.587 -5.385 -1.736 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.491 -3.367 -4.113 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.295 -7.057 -3.513 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.197 -5.035 -5.892 1.00 0.00 H new ATOM 0 HH TYR A 17 5.151 -6.863 -6.557 1.00 0.00 H new ATOM 308 N ASN A 18 6.346 -1.670 0.764 1.00 0.00 N ATOM 309 CA ASN A 18 6.989 -0.489 1.331 1.00 0.00 C ATOM 310 C ASN A 18 7.982 -0.866 2.430 1.00 0.00 C ATOM 311 O ASN A 18 8.717 -0.015 2.928 1.00 0.00 O ATOM 312 CB ASN A 18 5.935 0.473 1.882 1.00 0.00 C ATOM 313 CG ASN A 18 6.544 1.746 2.436 1.00 0.00 C ATOM 314 OD1 ASN A 18 7.384 2.378 1.795 1.00 0.00 O ATOM 315 ND2 ASN A 18 6.121 2.131 3.635 1.00 0.00 N ATOM 0 H ASN A 18 5.382 -1.811 1.065 1.00 0.00 H new ATOM 0 HA ASN A 18 7.544 0.004 0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.230 0.726 1.091 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.367 -0.026 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.494 2.980 4.059 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.423 1.577 4.132 1.00 0.00 H new ATOM 322 N LEU A 19 8.004 -2.143 2.803 1.00 0.00 N ATOM 323 CA LEU A 19 8.916 -2.616 3.838 1.00 0.00 C ATOM 324 C LEU A 19 10.115 -3.325 3.215 1.00 0.00 C ATOM 325 O LEU A 19 11.197 -3.365 3.798 1.00 0.00 O ATOM 326 CB LEU A 19 8.190 -3.558 4.799 1.00 0.00 C ATOM 327 CG LEU A 19 7.369 -2.868 5.890 1.00 0.00 C ATOM 328 CD1 LEU A 19 6.774 -3.893 6.843 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.227 -1.866 6.649 1.00 0.00 C ATOM 0 H LEU A 19 7.403 -2.865 2.405 1.00 0.00 H new ATOM 0 HA LEU A 19 9.275 -1.752 4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.528 -4.202 4.220 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.927 -4.205 5.275 1.00 0.00 H new ATOM 0 HG LEU A 19 6.550 -2.329 5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.194 -3.382 7.611 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.125 -4.571 6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.576 -4.462 7.313 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.627 -1.385 7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.067 -2.384 7.112 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.602 -1.111 5.958 1.00 0.00 H new ATOM 341 N TYR A 20 9.913 -3.878 2.023 1.00 0.00 N ATOM 342 CA TYR A 20 10.975 -4.580 1.314 1.00 0.00 C ATOM 343 C TYR A 20 11.269 -3.900 -0.020 1.00 0.00 C ATOM 344 O TYR A 20 12.405 -3.519 -0.297 1.00 0.00 O ATOM 345 CB TYR A 20 10.584 -6.041 1.083 1.00 0.00 C ATOM 346 CG TYR A 20 11.688 -7.023 1.405 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.377 -6.952 2.608 1.00 0.00 C ATOM 348 CD2 TYR A 20 12.038 -8.022 0.505 1.00 0.00 C ATOM 349 CE1 TYR A 20 13.385 -7.848 2.907 1.00 0.00 C ATOM 350 CE2 TYR A 20 13.047 -8.921 0.797 1.00 0.00 C ATOM 351 CZ TYR A 20 13.716 -8.831 1.998 1.00 0.00 C ATOM 352 OH TYR A 20 14.720 -9.724 2.293 1.00 0.00 O ATOM 0 H TYR A 20 9.022 -3.853 1.528 1.00 0.00 H new ATOM 0 HA TYR A 20 11.876 -4.549 1.927 1.00 0.00 H new ATOM 0 HB2 TYR A 20 9.712 -6.275 1.693 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.288 -6.169 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 20 12.121 -6.183 3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.514 -8.097 -0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 20 13.911 -7.779 3.848 1.00 0.00 H new ATOM 0 HE2 TYR A 20 13.310 -9.691 0.086 1.00 0.00 H new ATOM 0 HH TYR A 20 14.828 -10.353 1.549 1.00 0.00 H new ATOM 362 N ARG A 21 10.234 -3.754 -0.840 1.00 0.00 N ATOM 363 CA ARG A 21 10.370 -3.124 -2.142 1.00 0.00 C ATOM 364 C ARG A 21 10.884 -1.694 -2.010 1.00 0.00 C ATOM 365 O ARG A 21 11.820 -1.293 -2.700 1.00 0.00 O ATOM 366 CB ARG A 21 9.031 -3.132 -2.880 1.00 0.00 C ATOM 367 CG ARG A 21 9.169 -3.210 -4.394 1.00 0.00 C ATOM 368 CD ARG A 21 8.548 -2.003 -5.081 1.00 0.00 C ATOM 369 NE ARG A 21 7.617 -2.393 -6.136 1.00 0.00 N ATOM 370 CZ ARG A 21 7.995 -2.777 -7.354 1.00 0.00 C ATOM 371 NH1 ARG A 21 9.281 -2.818 -7.676 1.00 0.00 N ATOM 372 NH2 ARG A 21 7.081 -3.118 -8.252 1.00 0.00 N ATOM 0 H ARG A 21 9.288 -4.066 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 21 11.097 -3.697 -2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.440 -3.980 -2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.477 -2.230 -2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.224 -3.277 -4.660 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.691 -4.120 -4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.025 -1.395 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.337 -1.382 -5.505 1.00 0.00 H new ATOM 0 HE ARG A 21 6.619 -2.370 -5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.987 -2.555 -6.989 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.564 -3.113 -8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.091 -3.086 -8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.368 -3.412 -9.185 1.00 0.00 H new ATOM 386 N ALA A 22 10.260 -0.930 -1.122 1.00 0.00 N ATOM 387 CA ALA A 22 10.650 0.457 -0.899 1.00 0.00 C ATOM 388 C ALA A 22 12.099 0.556 -0.435 1.00 0.00 C ATOM 389 O ALA A 22 12.877 1.350 -0.961 1.00 0.00 O ATOM 390 CB ALA A 22 9.724 1.109 0.114 1.00 0.00 C ATOM 0 H ALA A 22 9.482 -1.247 -0.544 1.00 0.00 H new ATOM 0 HA ALA A 22 10.565 0.987 -1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.027 2.144 0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.700 1.083 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.779 0.568 1.059 1.00 0.00 H new ATOM 396 N ILE A 23 12.454 -0.255 0.557 1.00 0.00 N ATOM 397 CA ILE A 23 13.809 -0.259 1.097 1.00 0.00 C ATOM 398 C ILE A 23 14.846 -0.404 -0.013 1.00 0.00 C ATOM 399 O ILE A 23 15.823 0.341 -0.067 1.00 0.00 O ATOM 400 CB ILE A 23 14.004 -1.397 2.121 1.00 0.00 C ATOM 401 CG1 ILE A 23 12.924 -1.333 3.205 1.00 0.00 C ATOM 402 CG2 ILE A 23 15.390 -1.318 2.745 1.00 0.00 C ATOM 403 CD1 ILE A 23 12.846 0.006 3.904 1.00 0.00 C ATOM 0 H ILE A 23 11.821 -0.919 1.004 1.00 0.00 H new ATOM 0 HA ILE A 23 13.951 0.699 1.598 1.00 0.00 H new ATOM 0 HB ILE A 23 13.913 -2.350 1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.956 -1.556 2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.118 -2.109 3.945 1.00 0.00 H new ATOM 0 HG21 ILE A 23 15.512 -2.127 3.465 1.00 0.00 H new ATOM 0 HG22 ILE A 23 16.146 -1.409 1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 23 15.506 -0.360 3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 23 12.060 -0.023 4.658 1.00 0.00 H new ATOM 0 HD12 ILE A 23 13.801 0.222 4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 23 12.621 0.784 3.175 1.00 0.00 H new ATOM 415 N LYS A 24 14.621 -1.370 -0.894 1.00 0.00 N ATOM 416 CA LYS A 24 15.529 -1.622 -2.005 1.00 0.00 C ATOM 417 C LYS A 24 15.784 -0.350 -2.808 1.00 0.00 C ATOM 418 O LYS A 24 16.876 -0.148 -3.341 1.00 0.00 O ATOM 419 CB LYS A 24 14.959 -2.710 -2.918 1.00 0.00 C ATOM 420 CG LYS A 24 14.699 -4.028 -2.204 1.00 0.00 C ATOM 421 CD LYS A 24 15.816 -5.029 -2.454 1.00 0.00 C ATOM 422 CE LYS A 24 16.962 -4.842 -1.474 1.00 0.00 C ATOM 423 NZ LYS A 24 16.890 -5.807 -0.342 1.00 0.00 N ATOM 0 H LYS A 24 13.815 -1.994 -0.860 1.00 0.00 H new ATOM 0 HA LYS A 24 16.479 -1.961 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.027 -2.354 -3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.653 -2.883 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.602 -3.850 -1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.752 -4.446 -2.544 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.424 -6.042 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.186 -4.916 -3.473 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.910 -4.966 -1.997 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.944 -3.824 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.690 -5.646 0.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.997 -5.672 0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.933 -6.778 -0.711 1.00 0.00 H new ATOM 437 N LYS A 25 14.770 0.505 -2.890 1.00 0.00 N ATOM 438 CA LYS A 25 14.885 1.758 -3.628 1.00 0.00 C ATOM 439 C LYS A 25 15.505 2.846 -2.757 1.00 0.00 C ATOM 440 O LYS A 25 16.219 3.719 -3.251 1.00 0.00 O ATOM 441 CB LYS A 25 13.511 2.211 -4.125 1.00 0.00 C ATOM 442 CG LYS A 25 12.899 1.275 -5.155 1.00 0.00 C ATOM 443 CD LYS A 25 13.154 1.764 -6.573 1.00 0.00 C ATOM 444 CE LYS A 25 11.948 1.530 -7.466 1.00 0.00 C ATOM 445 NZ LYS A 25 11.071 2.731 -7.541 1.00 0.00 N ATOM 0 H LYS A 25 13.860 0.353 -2.455 1.00 0.00 H new ATOM 0 HA LYS A 25 15.536 1.586 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.835 2.294 -3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.601 3.207 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.316 0.275 -5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.825 1.196 -4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.394 2.827 -6.555 1.00 0.00 H new ATOM 0 HD3 LYS A 25 14.020 1.248 -6.987 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.284 1.263 -8.468 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.374 0.685 -7.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.260 2.530 -8.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.729 2.971 -6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.611 3.532 -7.927 1.00 0.00 H new ATOM 459 N LYS A 26 15.226 2.789 -1.459 1.00 0.00 N ATOM 460 CA LYS A 26 15.754 3.771 -0.520 1.00 0.00 C ATOM 461 C LYS A 26 15.618 3.277 0.917 1.00 0.00 C ATOM 462 O LYS A 26 16.652 2.931 1.524 1.00 0.00 O ATOM 463 CB LYS A 26 15.028 5.108 -0.687 1.00 0.00 C ATOM 464 CG LYS A 26 15.791 6.114 -1.532 1.00 0.00 C ATOM 465 CD LYS A 26 15.599 7.532 -1.019 1.00 0.00 C ATOM 466 CE LYS A 26 16.194 8.555 -1.972 1.00 0.00 C ATOM 467 NZ LYS A 26 17.672 8.661 -1.823 1.00 0.00 N ATOM 468 OXT LYS A 26 14.476 3.243 1.423 1.00 0.00 O ATOM 0 H LYS A 26 14.637 2.073 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 26 16.813 3.913 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.054 4.928 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.845 5.538 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.852 5.865 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.454 6.052 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.536 7.731 -0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.066 7.632 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.952 8.279 -2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.740 9.529 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.038 9.369 -2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.903 8.950 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.108 7.738 -2.023 1.00 0.00 H new TER 482 LYS A 26