USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 252 hydrogens (2 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 ASP N :NH3+ -156:sc= 1.38 (180deg=0.407) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= -0.0486 (180deg=-0.0926) USER MOD Single : A 16 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.0477 (180deg=-0.878) USER MOD Single : A 27 ASN : amide:sc= -0.368 K(o=-0.37,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -0.0931 (180deg=-1.33!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.793 23.557 3.210 1.00 0.00 N ATOM 2 CA ASP A 1 -6.179 24.179 1.933 1.00 0.00 C ATOM 3 C ASP A 1 -5.532 23.504 0.767 1.00 0.00 C ATOM 4 O ASP A 1 -4.689 22.678 1.017 1.00 0.00 O ATOM 5 CB ASP A 1 -5.803 25.667 1.904 1.00 0.00 C ATOM 6 CG ASP A 1 -4.278 25.851 1.856 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.534 24.961 2.318 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.835 26.896 1.325 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.524 23.749 3.924 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.696 22.530 3.081 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.885 23.953 3.529 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.261 24.070 1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.257 26.143 1.035 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.205 26.164 2.787 1.00 0.00 H new ATOM 15 N VAL A 2 -5.885 23.804 -0.487 1.00 0.00 N ATOM 16 CA VAL A 2 -5.430 22.993 -1.619 1.00 0.00 C ATOM 17 C VAL A 2 -3.907 22.799 -1.613 1.00 0.00 C ATOM 18 O VAL A 2 -3.444 21.736 -1.991 1.00 0.00 O ATOM 19 CB VAL A 2 -5.979 23.554 -2.952 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.553 22.721 -4.171 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.518 23.598 -2.947 1.00 0.00 C ATOM 0 H VAL A 2 -6.478 24.594 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.844 21.991 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.559 24.556 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.968 23.163 -5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.465 22.707 -4.240 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.923 21.702 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.874 23.997 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.910 22.591 -2.807 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.861 24.238 -2.134 1.00 0.00 H new ATOM 31 N ALA A 3 -3.125 23.753 -1.114 1.00 0.00 N ATOM 32 CA ALA A 3 -1.689 23.583 -0.950 1.00 0.00 C ATOM 33 C ALA A 3 -1.362 22.480 0.069 1.00 0.00 C ATOM 34 O ALA A 3 -0.677 21.509 -0.268 1.00 0.00 O ATOM 35 CB ALA A 3 -1.044 24.914 -0.567 1.00 0.00 C ATOM 0 H ALA A 3 -3.471 24.664 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.270 23.261 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.031 24.776 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.230 25.648 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.472 25.269 0.371 1.00 0.00 H new ATOM 41 N SER A 4 -1.827 22.645 1.308 1.00 0.00 N ATOM 42 CA SER A 4 -1.677 21.694 2.407 1.00 0.00 C ATOM 43 C SER A 4 -2.323 20.352 2.042 1.00 0.00 C ATOM 44 O SER A 4 -1.694 19.296 2.140 1.00 0.00 O ATOM 45 CB SER A 4 -2.302 22.326 3.656 1.00 0.00 C ATOM 46 OG SER A 4 -2.166 21.558 4.838 1.00 0.00 O ATOM 0 H SER A 4 -2.341 23.482 1.584 1.00 0.00 H new ATOM 0 HA SER A 4 -0.626 21.482 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.847 23.303 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.362 22.496 3.469 1.00 0.00 H new ATOM 0 HG SER A 4 -2.588 22.031 5.586 1.00 0.00 H new ATOM 52 N ASP A 5 -3.579 20.381 1.611 1.00 0.00 N ATOM 53 CA ASP A 5 -4.392 19.245 1.246 1.00 0.00 C ATOM 54 C ASP A 5 -3.780 18.470 0.082 1.00 0.00 C ATOM 55 O ASP A 5 -3.679 17.251 0.173 1.00 0.00 O ATOM 56 CB ASP A 5 -5.817 19.737 0.947 1.00 0.00 C ATOM 57 CG ASP A 5 -6.583 20.180 2.202 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.981 20.752 3.145 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.819 20.015 2.255 1.00 0.00 O ATOM 0 H ASP A 5 -4.082 21.261 1.503 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.435 18.539 2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.766 20.571 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.373 18.940 0.453 1.00 0.00 H new ATOM 64 N ALA A 6 -3.300 19.130 -0.979 1.00 0.00 N ATOM 65 CA ALA A 6 -2.613 18.449 -2.075 1.00 0.00 C ATOM 66 C ALA A 6 -1.280 17.860 -1.610 1.00 0.00 C ATOM 67 O ALA A 6 -0.860 16.818 -2.119 1.00 0.00 O ATOM 68 CB ALA A 6 -2.373 19.370 -3.274 1.00 0.00 C ATOM 0 H ALA A 6 -3.377 20.140 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.273 17.642 -2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.860 18.817 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.329 19.734 -3.650 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.759 20.216 -2.966 1.00 0.00 H new ATOM 74 N LYS A 7 -0.578 18.511 -0.673 1.00 0.00 N ATOM 75 CA LYS A 7 0.640 17.943 -0.097 1.00 0.00 C ATOM 76 C LYS A 7 0.297 16.625 0.570 1.00 0.00 C ATOM 77 O LYS A 7 0.892 15.601 0.256 1.00 0.00 O ATOM 78 CB LYS A 7 1.283 18.897 0.915 1.00 0.00 C ATOM 79 CG LYS A 7 2.684 18.443 1.353 1.00 0.00 C ATOM 80 CD LYS A 7 3.782 18.545 0.282 1.00 0.00 C ATOM 81 CE LYS A 7 4.545 19.874 0.305 1.00 0.00 C ATOM 82 NZ LYS A 7 3.698 21.073 0.122 1.00 0.00 N ATOM 0 H LYS A 7 -0.834 19.426 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 7 1.364 17.782 -0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.349 19.893 0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.641 18.976 1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.986 19.038 2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.623 17.407 1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.490 17.728 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.331 18.412 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.072 19.959 1.255 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.302 19.857 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.300 21.920 0.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.162 20.987 -0.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.036 21.155 0.920 1.00 0.00 H new ATOM 96 N ALA A 8 -0.682 16.668 1.467 1.00 0.00 N ATOM 97 CA ALA A 8 -1.207 15.499 2.157 1.00 0.00 C ATOM 98 C ALA A 8 -1.692 14.442 1.165 1.00 0.00 C ATOM 99 O ALA A 8 -1.519 13.254 1.417 1.00 0.00 O ATOM 100 CB ALA A 8 -2.338 15.926 3.093 1.00 0.00 C ATOM 0 H ALA A 8 -1.142 17.537 1.740 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.406 15.049 2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.732 15.051 3.610 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.956 16.638 3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.134 16.393 2.513 1.00 0.00 H new ATOM 106 N ALA A 9 -2.301 14.831 0.044 1.00 0.00 N ATOM 107 CA ALA A 9 -2.753 13.932 -0.989 1.00 0.00 C ATOM 108 C ALA A 9 -1.583 13.218 -1.673 1.00 0.00 C ATOM 109 O ALA A 9 -1.714 12.046 -2.036 1.00 0.00 O ATOM 110 CB ALA A 9 -3.596 14.698 -2.017 1.00 0.00 C ATOM 0 H ALA A 9 -2.493 15.811 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.370 13.165 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.934 14.012 -2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.461 15.140 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.993 15.487 -2.466 1.00 0.00 H new ATOM 116 N ALA A 10 -0.462 13.910 -1.893 1.00 0.00 N ATOM 117 CA ALA A 10 0.754 13.317 -2.434 1.00 0.00 C ATOM 118 C ALA A 10 1.410 12.422 -1.389 1.00 0.00 C ATOM 119 O ALA A 10 1.777 11.297 -1.709 1.00 0.00 O ATOM 120 CB ALA A 10 1.719 14.403 -2.914 1.00 0.00 C ATOM 0 H ALA A 10 -0.377 14.907 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 10 0.491 12.703 -3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.620 13.938 -3.314 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.240 14.997 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.985 15.049 -2.077 1.00 0.00 H new ATOM 126 N GLU A 11 1.551 12.898 -0.154 1.00 0.00 N ATOM 127 CA GLU A 11 2.137 12.179 0.964 1.00 0.00 C ATOM 128 C GLU A 11 1.363 10.889 1.266 1.00 0.00 C ATOM 129 O GLU A 11 1.976 9.856 1.520 1.00 0.00 O ATOM 130 CB GLU A 11 2.218 13.118 2.175 1.00 0.00 C ATOM 131 CG GLU A 11 3.440 14.052 2.082 1.00 0.00 C ATOM 132 CD GLU A 11 3.646 14.896 3.345 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.439 14.391 4.469 1.00 0.00 O ATOM 134 OE2 GLU A 11 4.038 16.082 3.246 1.00 0.00 O ATOM 0 H GLU A 11 1.245 13.837 0.101 1.00 0.00 H new ATOM 0 HA GLU A 11 3.149 11.864 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.307 13.713 2.237 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.277 12.529 3.090 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.334 13.455 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.320 14.714 1.225 1.00 0.00 H new ATOM 141 N LEU A 12 0.033 10.910 1.162 1.00 0.00 N ATOM 142 CA LEU A 12 -0.825 9.741 1.292 1.00 0.00 C ATOM 143 C LEU A 12 -0.410 8.687 0.280 1.00 0.00 C ATOM 144 O LEU A 12 -0.114 7.556 0.651 1.00 0.00 O ATOM 145 CB LEU A 12 -2.288 10.180 1.156 1.00 0.00 C ATOM 146 CG LEU A 12 -3.315 9.034 1.194 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.627 9.542 1.798 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.631 8.517 -0.213 1.00 0.00 C ATOM 0 H LEU A 12 -0.488 11.768 0.980 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.719 9.281 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.518 10.881 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.404 10.721 0.217 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.884 8.230 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.354 8.730 1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.446 9.901 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.016 10.358 1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.359 7.709 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.041 9.328 -0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.718 8.146 -0.678 1.00 0.00 H new ATOM 160 N VAL A 13 -0.364 9.059 -0.996 1.00 0.00 N ATOM 161 CA VAL A 13 0.111 8.219 -2.079 1.00 0.00 C ATOM 162 C VAL A 13 1.567 7.785 -1.838 1.00 0.00 C ATOM 163 O VAL A 13 1.908 6.649 -2.155 1.00 0.00 O ATOM 164 CB VAL A 13 -0.133 8.946 -3.402 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.532 8.291 -4.614 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.638 9.055 -3.685 1.00 0.00 C ATOM 0 H VAL A 13 -0.666 9.982 -1.309 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.446 7.283 -2.125 1.00 0.00 H new ATOM 0 HB VAL A 13 0.322 9.928 -3.271 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.308 8.871 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.611 8.258 -4.464 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.152 7.277 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.794 9.575 -4.630 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.070 8.056 -3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.120 9.611 -2.881 1.00 0.00 H new ATOM 176 N ALA A 14 2.415 8.636 -1.253 1.00 0.00 N ATOM 177 CA ALA A 14 3.801 8.311 -0.948 1.00 0.00 C ATOM 178 C ALA A 14 3.865 7.153 0.047 1.00 0.00 C ATOM 179 O ALA A 14 4.571 6.176 -0.206 1.00 0.00 O ATOM 180 CB ALA A 14 4.572 9.524 -0.408 1.00 0.00 C ATOM 0 H ALA A 14 2.149 9.581 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 14 4.280 8.011 -1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.601 9.235 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.566 10.320 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.097 9.879 0.507 1.00 0.00 H new ATOM 186 N ALA A 15 3.130 7.246 1.158 1.00 0.00 N ATOM 187 CA ALA A 15 3.041 6.186 2.143 1.00 0.00 C ATOM 188 C ALA A 15 2.433 4.941 1.505 1.00 0.00 C ATOM 189 O ALA A 15 2.944 3.828 1.652 1.00 0.00 O ATOM 190 CB ALA A 15 2.187 6.667 3.317 1.00 0.00 C ATOM 0 H ALA A 15 2.578 8.071 1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 4.035 5.931 2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.115 5.875 4.063 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.648 7.547 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.189 6.922 2.961 1.00 0.00 H new ATOM 196 N ASN A 16 1.343 5.149 0.765 1.00 0.00 N ATOM 197 CA ASN A 16 0.561 4.109 0.124 1.00 0.00 C ATOM 198 C ASN A 16 1.353 3.363 -0.938 1.00 0.00 C ATOM 199 O ASN A 16 1.042 2.207 -1.188 1.00 0.00 O ATOM 200 CB ASN A 16 -0.737 4.678 -0.462 1.00 0.00 C ATOM 201 CG ASN A 16 -1.801 4.936 0.599 1.00 0.00 C ATOM 202 OD1 ASN A 16 -1.626 4.668 1.790 1.00 0.00 O ATOM 203 ND2 ASN A 16 -2.959 5.417 0.198 1.00 0.00 N ATOM 0 H ASN A 16 0.973 6.084 0.594 1.00 0.00 H new ATOM 0 HA ASN A 16 0.302 3.386 0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.517 5.610 -0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.131 3.983 -1.203 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.710 5.567 0.872 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.106 5.639 -0.787 1.00 0.00 H new ATOM 210 N ALA A 17 2.383 3.961 -1.536 1.00 0.00 N ATOM 211 CA ALA A 17 3.263 3.267 -2.463 1.00 0.00 C ATOM 212 C ALA A 17 3.981 2.126 -1.735 1.00 0.00 C ATOM 213 O ALA A 17 4.130 1.034 -2.289 1.00 0.00 O ATOM 214 CB ALA A 17 4.272 4.256 -3.051 1.00 0.00 C ATOM 0 H ALA A 17 2.627 4.940 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 17 2.677 2.843 -3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.931 3.734 -3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.740 5.047 -3.580 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.865 4.692 -2.247 1.00 0.00 H new ATOM 220 N LYS A 18 4.420 2.359 -0.493 1.00 0.00 N ATOM 221 CA LYS A 18 5.011 1.319 0.339 1.00 0.00 C ATOM 222 C LYS A 18 3.926 0.366 0.803 1.00 0.00 C ATOM 223 O LYS A 18 4.091 -0.844 0.709 1.00 0.00 O ATOM 224 CB LYS A 18 5.743 1.926 1.535 1.00 0.00 C ATOM 225 CG LYS A 18 6.771 0.919 2.088 1.00 0.00 C ATOM 226 CD LYS A 18 7.861 1.518 2.988 1.00 0.00 C ATOM 227 CE LYS A 18 7.348 2.104 4.309 1.00 0.00 C ATOM 228 NZ LYS A 18 6.770 3.451 4.136 1.00 0.00 N ATOM 0 H LYS A 18 4.373 3.273 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 18 5.743 0.768 -0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.246 2.845 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.028 2.193 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.238 0.154 2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.252 0.418 1.248 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.596 0.744 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.380 2.301 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.594 1.439 4.731 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.168 2.152 5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.948 4.017 4.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.209 3.914 3.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.745 3.372 3.981 1.00 0.00 H new ATOM 242 N ALA A 19 2.812 0.913 1.287 1.00 0.00 N ATOM 243 CA ALA A 19 1.680 0.132 1.754 1.00 0.00 C ATOM 244 C ALA A 19 1.166 -0.844 0.683 1.00 0.00 C ATOM 245 O ALA A 19 0.701 -1.933 1.016 1.00 0.00 O ATOM 246 CB ALA A 19 0.542 1.021 2.255 1.00 0.00 C ATOM 0 H ALA A 19 2.674 1.921 1.364 1.00 0.00 H new ATOM 0 HA ALA A 19 2.045 -0.458 2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.285 0.397 2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.897 1.635 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.201 1.666 1.445 1.00 0.00 H new ATOM 252 N ALA A 20 1.251 -0.472 -0.596 1.00 0.00 N ATOM 253 CA ALA A 20 0.926 -1.310 -1.737 1.00 0.00 C ATOM 254 C ALA A 20 1.908 -2.473 -1.821 1.00 0.00 C ATOM 255 O ALA A 20 1.485 -3.619 -1.936 1.00 0.00 O ATOM 256 CB ALA A 20 0.983 -0.475 -3.019 1.00 0.00 C ATOM 0 H ALA A 20 1.561 0.460 -0.869 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.081 -1.710 -1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.739 -1.105 -3.875 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.265 0.342 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.986 -0.067 -3.143 1.00 0.00 H new ATOM 262 N ALA A 21 3.210 -2.196 -1.731 1.00 0.00 N ATOM 263 CA ALA A 21 4.235 -3.229 -1.735 1.00 0.00 C ATOM 264 C ALA A 21 4.067 -4.188 -0.558 1.00 0.00 C ATOM 265 O ALA A 21 4.202 -5.396 -0.726 1.00 0.00 O ATOM 266 CB ALA A 21 5.620 -2.585 -1.739 1.00 0.00 C ATOM 0 H ALA A 21 3.579 -1.248 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 21 4.126 -3.822 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.383 -3.363 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.730 -1.965 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.736 -1.966 -0.849 1.00 0.00 H new ATOM 272 N GLU A 22 3.746 -3.660 0.617 1.00 0.00 N ATOM 273 CA GLU A 22 3.425 -4.394 1.828 1.00 0.00 C ATOM 274 C GLU A 22 2.215 -5.301 1.586 1.00 0.00 C ATOM 275 O GLU A 22 2.188 -6.461 2.000 1.00 0.00 O ATOM 276 CB GLU A 22 3.136 -3.383 2.939 1.00 0.00 C ATOM 277 CG GLU A 22 4.421 -2.773 3.507 1.00 0.00 C ATOM 278 CD GLU A 22 4.946 -3.526 4.728 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.895 -4.775 4.734 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.422 -2.848 5.670 1.00 0.00 O ATOM 0 H GLU A 22 3.701 -2.650 0.755 1.00 0.00 H new ATOM 0 HA GLU A 22 4.262 -5.028 2.121 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.499 -2.589 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.582 -3.873 3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.188 -2.767 2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.235 -1.734 3.779 1.00 0.00 H new ATOM 287 N LEU A 23 1.186 -4.774 0.921 1.00 0.00 N ATOM 288 CA LEU A 23 -0.019 -5.499 0.585 1.00 0.00 C ATOM 289 C LEU A 23 0.305 -6.642 -0.374 1.00 0.00 C ATOM 290 O LEU A 23 -0.092 -7.772 -0.123 1.00 0.00 O ATOM 291 CB LEU A 23 -1.092 -4.527 0.080 1.00 0.00 C ATOM 292 CG LEU A 23 -2.472 -5.191 -0.071 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.580 -4.202 0.306 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.690 -5.639 -1.514 1.00 0.00 C ATOM 0 H LEU A 23 1.177 -3.807 0.598 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.442 -5.972 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.171 -3.688 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.783 -4.119 -0.882 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.506 -6.055 0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.551 -4.684 0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.448 -3.885 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.530 -3.332 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.670 -6.107 -1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.637 -4.774 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.918 -6.356 -1.793 1.00 0.00 H new ATOM 306 N VAL A 24 1.068 -6.379 -1.434 1.00 0.00 N ATOM 307 CA VAL A 24 1.566 -7.377 -2.376 1.00 0.00 C ATOM 308 C VAL A 24 2.424 -8.428 -1.653 1.00 0.00 C ATOM 309 O VAL A 24 2.320 -9.612 -1.974 1.00 0.00 O ATOM 310 CB VAL A 24 2.286 -6.660 -3.531 1.00 0.00 C ATOM 311 CG1 VAL A 24 3.109 -7.577 -4.447 1.00 0.00 C ATOM 312 CG2 VAL A 24 1.254 -5.932 -4.408 1.00 0.00 C ATOM 0 H VAL A 24 1.366 -5.432 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 24 0.741 -7.938 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 24 2.985 -5.977 -3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.579 -6.982 -5.230 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.879 -8.080 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.454 -8.321 -4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.765 -5.424 -5.226 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.547 -6.655 -4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.717 -5.199 -3.806 1.00 0.00 H new ATOM 322 N ALA A 25 3.239 -8.040 -0.668 1.00 0.00 N ATOM 323 CA ALA A 25 4.056 -8.958 0.110 1.00 0.00 C ATOM 324 C ALA A 25 3.179 -9.925 0.911 1.00 0.00 C ATOM 325 O ALA A 25 3.440 -11.128 0.925 1.00 0.00 O ATOM 326 CB ALA A 25 5.007 -8.179 1.022 1.00 0.00 C ATOM 0 H ALA A 25 3.347 -7.065 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 25 4.658 -9.555 -0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.613 -8.878 1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.658 -7.549 0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.428 -7.554 1.702 1.00 0.00 H new ATOM 332 N ALA A 26 2.131 -9.428 1.573 1.00 0.00 N ATOM 333 CA ALA A 26 1.168 -10.275 2.259 1.00 0.00 C ATOM 334 C ALA A 26 0.398 -11.138 1.256 1.00 0.00 C ATOM 335 O ALA A 26 0.225 -12.336 1.470 1.00 0.00 O ATOM 336 CB ALA A 26 0.228 -9.419 3.109 1.00 0.00 C ATOM 0 H ALA A 26 1.932 -8.430 1.645 1.00 0.00 H new ATOM 0 HA ALA A 26 1.701 -10.952 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.489 -10.063 3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.808 -8.866 3.848 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.306 -8.718 2.467 1.00 0.00 H new ATOM 342 N ASN A 27 -0.008 -10.550 0.130 1.00 0.00 N ATOM 343 CA ASN A 27 -0.699 -11.230 -0.960 1.00 0.00 C ATOM 344 C ASN A 27 0.128 -12.376 -1.524 1.00 0.00 C ATOM 345 O ASN A 27 -0.457 -13.355 -1.973 1.00 0.00 O ATOM 346 CB ASN A 27 -1.051 -10.251 -2.093 1.00 0.00 C ATOM 347 CG ASN A 27 -2.304 -9.433 -1.831 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.982 -9.583 -0.819 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.687 -8.574 -2.758 1.00 0.00 N ATOM 0 H ASN A 27 0.141 -9.557 -0.052 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.619 -11.638 -0.540 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.212 -9.573 -2.248 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.182 -10.813 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.545 -8.037 -2.632 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.125 -8.448 -3.600 1.00 0.00 H new ATOM 356 N ALA A 28 1.461 -12.301 -1.490 1.00 0.00 N ATOM 357 CA ALA A 28 2.314 -13.398 -1.922 1.00 0.00 C ATOM 358 C ALA A 28 2.099 -14.620 -1.035 1.00 0.00 C ATOM 359 O ALA A 28 1.970 -15.741 -1.535 1.00 0.00 O ATOM 360 CB ALA A 28 3.782 -12.969 -1.918 1.00 0.00 C ATOM 0 H ALA A 28 1.972 -11.481 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 28 2.044 -13.668 -2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.405 -13.802 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.917 -12.127 -2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.071 -12.672 -0.910 1.00 0.00 H new ATOM 366 N LYS A 29 2.024 -14.396 0.279 1.00 0.00 N ATOM 367 CA LYS A 29 1.761 -15.441 1.248 1.00 0.00 C ATOM 368 C LYS A 29 0.356 -15.975 1.014 1.00 0.00 C ATOM 369 O LYS A 29 0.179 -17.177 0.854 1.00 0.00 O ATOM 370 CB LYS A 29 1.946 -14.883 2.659 1.00 0.00 C ATOM 371 CG LYS A 29 2.203 -15.949 3.729 1.00 0.00 C ATOM 372 CD LYS A 29 3.530 -16.723 3.620 1.00 0.00 C ATOM 373 CE LYS A 29 4.778 -15.954 4.083 1.00 0.00 C ATOM 374 NZ LYS A 29 5.246 -14.914 3.144 1.00 0.00 N ATOM 0 H LYS A 29 2.146 -13.473 0.695 1.00 0.00 H new ATOM 0 HA LYS A 29 2.461 -16.269 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.780 -14.182 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.056 -14.317 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.168 -15.468 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.385 -16.668 3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.448 -17.637 4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.673 -17.023 2.582 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.564 -15.487 5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.587 -16.666 4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.281 -14.831 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.977 -15.176 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.810 -14.002 3.390 1.00 0.00 H new ATOM 388 N ALA A 30 -0.631 -15.080 0.947 1.00 0.00 N ATOM 389 CA ALA A 30 -2.018 -15.398 0.687 1.00 0.00 C ATOM 390 C ALA A 30 -2.205 -16.192 -0.615 1.00 0.00 C ATOM 391 O ALA A 30 -3.098 -17.036 -0.697 1.00 0.00 O ATOM 392 CB ALA A 30 -2.856 -14.115 0.666 1.00 0.00 C ATOM 0 H ALA A 30 -0.471 -14.081 1.078 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.363 -16.040 1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.899 -14.365 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.778 -13.614 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.488 -13.453 -0.117 1.00 0.00 H new ATOM 398 N ALA A 31 -1.385 -15.941 -1.639 1.00 0.00 N ATOM 399 CA ALA A 31 -1.392 -16.687 -2.885 1.00 0.00 C ATOM 400 C ALA A 31 -0.877 -18.102 -2.639 1.00 0.00 C ATOM 401 O ALA A 31 -1.543 -19.060 -3.015 1.00 0.00 O ATOM 402 CB ALA A 31 -0.558 -15.972 -3.954 1.00 0.00 C ATOM 0 H ALA A 31 -0.687 -15.198 -1.618 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.415 -16.748 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.578 -16.550 -4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.973 -14.981 -4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.471 -15.876 -3.609 1.00 0.00 H new ATOM 408 N ALA A 32 0.294 -18.257 -2.012 1.00 0.00 N ATOM 409 CA ALA A 32 0.854 -19.557 -1.677 1.00 0.00 C ATOM 410 C ALA A 32 -0.076 -20.376 -0.774 1.00 0.00 C ATOM 411 O ALA A 32 -0.125 -21.603 -0.878 1.00 0.00 O ATOM 412 CB ALA A 32 2.217 -19.375 -1.013 1.00 0.00 C ATOM 0 H ALA A 32 0.879 -17.473 -1.723 1.00 0.00 H new ATOM 0 HA ALA A 32 0.970 -20.117 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.633 -20.351 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.889 -18.858 -1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.103 -18.786 -0.103 1.00 0.00 H new ATOM 418 N GLU A 33 -0.802 -19.712 0.120 1.00 0.00 N ATOM 419 CA GLU A 33 -1.817 -20.285 0.976 1.00 0.00 C ATOM 420 C GLU A 33 -2.976 -20.768 0.109 1.00 0.00 C ATOM 421 O GLU A 33 -3.311 -21.949 0.162 1.00 0.00 O ATOM 422 CB GLU A 33 -2.194 -19.236 2.038 1.00 0.00 C ATOM 423 CG GLU A 33 -1.102 -19.256 3.121 1.00 0.00 C ATOM 424 CD GLU A 33 -1.223 -18.247 4.263 1.00 0.00 C ATOM 425 OE1 GLU A 33 -2.255 -17.550 4.416 1.00 0.00 O ATOM 426 OE2 GLU A 33 -0.262 -18.203 5.071 1.00 0.00 O ATOM 0 H GLU A 33 -0.687 -18.710 0.269 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.468 -21.163 1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.269 -18.246 1.588 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.168 -19.464 2.472 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.078 -20.255 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.141 -19.098 2.632 1.00 0.00 H new ATOM 433 N ALA A 34 -3.528 -19.915 -0.754 1.00 0.00 N ATOM 434 CA ALA A 34 -4.629 -20.279 -1.636 1.00 0.00 C ATOM 435 C ALA A 34 -4.265 -21.435 -2.574 1.00 0.00 C ATOM 436 O ALA A 34 -5.118 -22.287 -2.847 1.00 0.00 O ATOM 437 CB ALA A 34 -5.062 -19.049 -2.426 1.00 0.00 C ATOM 0 H ALA A 34 -3.220 -18.948 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.458 -20.632 -1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.886 -19.314 -3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.387 -18.270 -1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.223 -18.683 -3.018 1.00 0.00 H new ATOM 443 N VAL A 35 -3.022 -21.472 -3.056 1.00 0.00 N ATOM 444 CA VAL A 35 -2.448 -22.547 -3.855 1.00 0.00 C ATOM 445 C VAL A 35 -2.539 -23.848 -3.060 1.00 0.00 C ATOM 446 O VAL A 35 -3.190 -24.795 -3.506 1.00 0.00 O ATOM 447 CB VAL A 35 -1.011 -22.148 -4.272 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.107 -23.319 -4.675 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.061 -21.162 -5.448 1.00 0.00 C ATOM 0 H VAL A 35 -2.359 -20.715 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.998 -22.713 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.575 -21.702 -3.378 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.877 -22.941 -4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.009 -24.009 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.546 -23.841 -5.525 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.046 -20.886 -5.735 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.563 -21.630 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.609 -20.268 -5.150 1.00 0.00 H new ATOM 459 N ALA A 36 -1.931 -23.885 -1.874 1.00 0.00 N ATOM 460 CA ALA A 36 -1.881 -25.077 -1.033 1.00 0.00 C ATOM 461 C ALA A 36 -3.285 -25.535 -0.623 1.00 0.00 C ATOM 462 O ALA A 36 -3.565 -26.729 -0.563 1.00 0.00 O ATOM 463 CB ALA A 36 -1.022 -24.790 0.199 1.00 0.00 C ATOM 0 H ALA A 36 -1.455 -23.079 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.434 -25.890 -1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.982 -25.678 0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.013 -24.523 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.457 -23.964 0.762 1.00 0.00 H new ATOM 469 N ARG A 37 -4.193 -24.589 -0.376 1.00 0.00 N ATOM 470 CA ARG A 37 -5.587 -24.856 -0.028 1.00 0.00 C ATOM 471 C ARG A 37 -6.386 -25.431 -1.206 1.00 0.00 C ATOM 472 O ARG A 37 -7.529 -25.844 -0.993 1.00 0.00 O ATOM 473 CB ARG A 37 -6.228 -23.556 0.496 1.00 0.00 C ATOM 474 CG ARG A 37 -5.643 -23.099 1.844 1.00 0.00 C ATOM 475 CD ARG A 37 -6.289 -23.782 3.055 1.00 0.00 C ATOM 476 NE ARG A 37 -5.429 -23.674 4.244 1.00 0.00 N ATOM 477 CZ ARG A 37 -5.167 -22.575 4.963 1.00 0.00 C ATOM 478 NH1 ARG A 37 -5.762 -21.409 4.714 1.00 0.00 N ATOM 479 NH2 ARG A 37 -4.280 -22.655 5.943 1.00 0.00 N ATOM 0 H ARG A 37 -3.973 -23.594 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.608 -25.618 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.088 -22.765 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.302 -23.705 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.572 -23.300 1.853 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.766 -22.020 1.937 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.258 -23.326 3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.473 -24.832 2.829 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.981 -24.535 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.440 -21.334 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.539 -20.591 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.813 -23.541 6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.064 -21.831 6.504 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.851 -25.467 -2.422 1.00 0.00 N TER 496 NH2 A 38