USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 214 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc=-0.00883 X(o=-0.0088,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.741 0.346 -2.454 1.00 0.00 N ATOM 2 CA PRO A 1 9.883 1.538 -2.358 1.00 0.00 C ATOM 3 C PRO A 1 10.264 2.438 -1.134 1.00 0.00 C ATOM 4 O PRO A 1 11.380 2.319 -0.608 1.00 0.00 O ATOM 5 CB PRO A 1 8.429 1.122 -2.195 1.00 0.00 C ATOM 6 CG PRO A 1 8.595 -0.239 -1.499 1.00 0.00 C ATOM 7 CD PRO A 1 9.780 -0.877 -2.230 1.00 0.00 C ATOM 0 H2 PRO A 1 11.480 0.367 -1.751 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.197 0.293 -3.365 1.00 0.00 H new ATOM 0 HA PRO A 1 10.028 2.106 -3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 1 7.862 1.829 -1.590 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.914 1.037 -3.152 1.00 0.00 H new ATOM 0 HG2 PRO A 1 8.797 -0.122 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 1 7.695 -0.847 -1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.251 -1.659 -1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 1 9.477 -1.333 -3.173 1.00 0.00 H new ATOM 16 N GLN A 2 9.222 3.002 -0.492 1.00 0.00 N ATOM 17 CA GLN A 2 9.208 3.346 0.960 1.00 0.00 C ATOM 18 C GLN A 2 8.578 2.132 1.720 1.00 0.00 C ATOM 19 O GLN A 2 7.408 2.148 2.129 1.00 0.00 O ATOM 20 CB GLN A 2 8.442 4.684 1.207 1.00 0.00 C ATOM 21 CG GLN A 2 9.133 6.001 0.789 1.00 0.00 C ATOM 22 CD GLN A 2 8.255 7.223 1.081 1.00 0.00 C ATOM 23 OE1 GLN A 2 7.339 7.534 0.322 1.00 0.00 O ATOM 24 NE2 GLN A 2 8.504 7.936 2.170 1.00 0.00 N ATOM 0 H GLN A 2 8.350 3.238 -0.966 1.00 0.00 H new ATOM 0 HA GLN A 2 10.217 3.517 1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.489 4.625 0.682 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.216 4.748 2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.080 6.099 1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.366 5.967 -0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.267 7.668 2.792 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.933 8.753 2.386 1.00 0.00 H new ATOM 33 N ASN A 3 9.381 1.045 1.892 1.00 0.00 N ATOM 34 CA ASN A 3 9.026 -0.201 2.649 1.00 0.00 C ATOM 35 C ASN A 3 8.057 -1.092 1.819 1.00 0.00 C ATOM 36 O ASN A 3 6.864 -0.778 1.726 1.00 0.00 O ATOM 37 CB ASN A 3 8.550 -0.087 4.132 1.00 0.00 C ATOM 38 CG ASN A 3 9.541 0.605 5.084 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.517 1.825 5.239 1.00 0.00 O ATOM 40 ND2 ASN A 3 10.422 -0.143 5.733 1.00 0.00 N ATOM 0 H ASN A 3 10.321 1.005 1.499 1.00 0.00 H new ATOM 0 HA ASN A 3 10.003 -0.669 2.774 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.607 0.460 4.154 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.346 -1.089 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.090 0.292 6.369 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.432 -1.154 5.596 1.00 0.00 H new ATOM 47 N ALA A 4 8.574 -2.208 1.238 1.00 0.00 N ATOM 48 CA ALA A 4 7.779 -3.359 0.698 1.00 0.00 C ATOM 49 C ALA A 4 6.952 -3.027 -0.592 1.00 0.00 C ATOM 50 O ALA A 4 5.737 -2.803 -0.532 1.00 0.00 O ATOM 51 CB ALA A 4 7.030 -4.179 1.784 1.00 0.00 C ATOM 0 H ALA A 4 9.579 -2.341 1.127 1.00 0.00 H new ATOM 0 HA ALA A 4 8.526 -4.062 0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.480 -4.992 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.751 -4.591 2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.333 -3.530 2.314 1.00 0.00 H new ATOM 57 N LYS A 5 7.652 -2.975 -1.754 1.00 0.00 N ATOM 58 CA LYS A 5 7.119 -2.666 -3.117 1.00 0.00 C ATOM 59 C LYS A 5 7.113 -1.117 -3.333 1.00 0.00 C ATOM 60 O LYS A 5 8.121 -0.611 -3.839 1.00 0.00 O ATOM 61 CB LYS A 5 5.862 -3.454 -3.694 1.00 0.00 C ATOM 62 CG LYS A 5 5.865 -3.696 -5.232 1.00 0.00 C ATOM 63 CD LYS A 5 4.507 -4.097 -5.858 1.00 0.00 C ATOM 64 CE LYS A 5 4.523 -4.409 -7.369 1.00 0.00 C ATOM 65 NZ LYS A 5 5.028 -5.760 -7.695 1.00 0.00 N ATOM 0 H LYS A 5 8.656 -3.156 -1.773 1.00 0.00 H new ATOM 0 HA LYS A 5 7.835 -3.139 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.801 -4.420 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.959 -2.902 -3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.214 -2.787 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.591 -4.478 -5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.131 -4.974 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.796 -3.290 -5.682 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.512 -4.305 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.141 -3.668 -7.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.010 -5.898 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.004 -5.858 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.426 -6.475 -7.239 1.00 0.00 H new ATOM 79 N LEU A 6 6.001 -0.397 -3.025 1.00 0.00 N ATOM 80 CA LEU A 6 5.742 0.988 -3.500 1.00 0.00 C ATOM 81 C LEU A 6 5.766 1.858 -2.217 1.00 0.00 C ATOM 82 O LEU A 6 6.856 2.320 -1.884 1.00 0.00 O ATOM 83 CB LEU A 6 4.537 1.041 -4.511 1.00 0.00 C ATOM 84 CG LEU A 6 4.689 0.353 -5.926 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.340 -0.127 -6.503 1.00 0.00 C ATOM 86 CD2 LEU A 6 5.462 1.195 -6.968 1.00 0.00 C ATOM 0 H LEU A 6 5.254 -0.765 -2.436 1.00 0.00 H new ATOM 0 HA LEU A 6 6.493 1.427 -4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.675 0.592 -4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.296 2.091 -4.680 1.00 0.00 H new ATOM 0 HG LEU A 6 5.305 -0.524 -5.726 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.505 -0.591 -7.475 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.892 -0.854 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.669 0.725 -6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.519 0.647 -7.909 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.943 2.140 -7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.469 1.392 -6.602 1.00 0.00 H new ATOM 98 N LYS A 7 4.622 2.126 -1.539 1.00 0.00 N ATOM 99 CA LYS A 7 4.566 2.875 -0.257 1.00 0.00 C ATOM 100 C LYS A 7 3.750 1.959 0.707 1.00 0.00 C ATOM 101 O LYS A 7 2.515 2.026 0.735 1.00 0.00 O ATOM 102 CB LYS A 7 3.959 4.283 -0.542 1.00 0.00 C ATOM 103 CG LYS A 7 4.040 5.306 0.620 1.00 0.00 C ATOM 104 CD LYS A 7 3.394 6.672 0.303 1.00 0.00 C ATOM 105 CE LYS A 7 3.483 7.676 1.463 1.00 0.00 C ATOM 106 NZ LYS A 7 2.848 8.950 1.088 1.00 0.00 N ATOM 0 H LYS A 7 3.705 1.826 -1.869 1.00 0.00 H new ATOM 0 HA LYS A 7 5.527 3.082 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.466 4.707 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.912 4.157 -0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.554 4.881 1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.087 5.463 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.879 7.099 -0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.346 6.518 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.995 7.265 2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.527 7.846 1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.916 9.619 1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.332 9.348 0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.847 8.785 0.859 1.00 0.00 H new ATOM 120 N ILE A 8 4.443 1.104 1.508 1.00 0.00 N ATOM 121 CA ILE A 8 3.861 0.362 2.694 1.00 0.00 C ATOM 122 C ILE A 8 3.003 -0.848 2.146 1.00 0.00 C ATOM 123 O ILE A 8 1.772 -0.746 2.092 1.00 0.00 O ATOM 124 CB ILE A 8 3.185 1.231 3.875 1.00 0.00 C ATOM 125 CG1 ILE A 8 3.975 2.538 4.323 1.00 0.00 C ATOM 126 CG2 ILE A 8 2.814 0.374 5.137 1.00 0.00 C ATOM 127 CD1 ILE A 8 3.170 3.779 4.779 1.00 0.00 C ATOM 0 H ILE A 8 5.431 0.899 1.359 1.00 0.00 H new ATOM 0 HA ILE A 8 4.701 -0.021 3.273 1.00 0.00 H new ATOM 0 HB ILE A 8 2.271 1.585 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.639 2.258 5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.607 2.843 3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.364 1.017 5.894 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.105 -0.404 4.853 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.715 -0.087 5.542 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.858 4.580 5.050 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.526 4.113 3.966 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.559 3.519 5.643 1.00 0.00 H new ATOM 139 N LYS A 9 3.656 -1.992 1.787 1.00 0.00 N ATOM 140 CA LYS A 9 3.021 -3.323 1.494 1.00 0.00 C ATOM 141 C LYS A 9 2.246 -3.297 0.138 1.00 0.00 C ATOM 142 O LYS A 9 1.068 -2.918 0.113 1.00 0.00 O ATOM 143 CB LYS A 9 2.200 -3.979 2.667 1.00 0.00 C ATOM 144 CG LYS A 9 2.026 -5.522 2.646 1.00 0.00 C ATOM 145 CD LYS A 9 1.027 -6.058 3.693 1.00 0.00 C ATOM 146 CE LYS A 9 0.892 -7.589 3.688 1.00 0.00 C ATOM 147 NZ LYS A 9 -0.081 -8.020 4.704 1.00 0.00 N ATOM 0 H LYS A 9 4.671 -2.019 1.689 1.00 0.00 H new ATOM 0 HA LYS A 9 3.862 -4.009 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.681 -3.708 3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.207 -3.529 2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.693 -5.826 1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.997 -5.989 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.343 -5.733 4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.048 -5.615 3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.574 -7.929 2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.861 -8.047 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.162 -9.057 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.239 -7.711 5.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.009 -7.597 4.498 1.00 0.00 H new ATOM 161 N ARG A 10 2.914 -3.680 -0.991 1.00 0.00 N ATOM 162 CA ARG A 10 2.307 -3.796 -2.372 1.00 0.00 C ATOM 163 C ARG A 10 1.830 -2.347 -2.895 1.00 0.00 C ATOM 164 O ARG A 10 2.711 -1.492 -2.730 1.00 0.00 O ATOM 165 CB ARG A 10 1.379 -5.077 -2.446 1.00 0.00 C ATOM 166 CG ARG A 10 1.960 -6.490 -2.697 1.00 0.00 C ATOM 167 CD ARG A 10 2.753 -7.184 -1.573 1.00 0.00 C ATOM 168 NE ARG A 10 4.193 -6.819 -1.638 1.00 0.00 N ATOM 169 CZ ARG A 10 5.009 -6.530 -0.598 1.00 0.00 C ATOM 170 NH1 ARG A 10 4.654 -6.484 0.694 1.00 0.00 N ATOM 171 NH2 ARG A 10 6.268 -6.267 -0.893 1.00 0.00 N ATOM 0 H ARG A 10 3.905 -3.922 -0.977 1.00 0.00 H new ATOM 0 HA ARG A 10 3.012 -4.040 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.830 -5.124 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.648 -4.892 -3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.130 -7.144 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.612 -6.427 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.344 -6.898 -0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.643 -8.265 -1.659 1.00 0.00 H new ATOM 0 HE ARG A 10 4.611 -6.783 -2.568 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.690 -6.678 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.348 -6.255 1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.579 -6.288 -1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.930 -6.042 -0.150 1.00 0.00 H new ATOM 185 N PRO A 11 0.605 -1.909 -3.407 1.00 0.00 N ATOM 186 CA PRO A 11 0.242 -0.445 -3.519 1.00 0.00 C ATOM 187 C PRO A 11 0.216 0.375 -2.163 1.00 0.00 C ATOM 188 O PRO A 11 0.875 -0.053 -1.209 1.00 0.00 O ATOM 189 CB PRO A 11 -1.067 -0.499 -4.355 1.00 0.00 C ATOM 190 CG PRO A 11 -0.914 -1.700 -5.268 1.00 0.00 C ATOM 191 CD PRO A 11 -0.254 -2.702 -4.336 1.00 0.00 C ATOM 0 HA PRO A 11 1.010 0.157 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.940 -0.604 -3.711 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.204 0.417 -4.930 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.874 -2.057 -5.642 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.296 -1.479 -6.138 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.002 -3.270 -3.784 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.342 -3.421 -4.898 1.00 0.00 H new ATOM 199 N VAL A 12 -0.462 1.559 -2.098 1.00 0.00 N ATOM 200 CA VAL A 12 -0.333 2.605 -1.026 1.00 0.00 C ATOM 201 C VAL A 12 -1.140 2.095 0.219 1.00 0.00 C ATOM 202 O VAL A 12 -2.371 2.059 0.159 1.00 0.00 O ATOM 203 CB VAL A 12 -0.752 4.059 -1.520 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.670 5.190 -0.442 1.00 0.00 C ATOM 205 CG2 VAL A 12 0.005 4.588 -2.782 1.00 0.00 C ATOM 0 H VAL A 12 -1.138 1.825 -2.814 1.00 0.00 H new ATOM 0 HA VAL A 12 0.713 2.735 -0.748 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.795 3.866 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.977 6.138 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.331 4.948 0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.355 5.274 -0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.357 5.585 -3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.074 4.632 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.174 3.916 -3.622 1.00 0.00 H new ATOM 215 N LYS A 13 -0.446 1.733 1.334 1.00 0.00 N ATOM 216 CA LYS A 13 -1.042 1.418 2.683 1.00 0.00 C ATOM 217 C LYS A 13 -1.994 0.169 2.634 1.00 0.00 C ATOM 218 O LYS A 13 -3.222 0.311 2.611 1.00 0.00 O ATOM 219 CB LYS A 13 -1.618 2.690 3.412 1.00 0.00 C ATOM 220 CG LYS A 13 -1.952 2.572 4.924 1.00 0.00 C ATOM 221 CD LYS A 13 -2.579 3.845 5.532 1.00 0.00 C ATOM 222 CE LYS A 13 -2.981 3.689 7.008 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.541 4.949 7.521 1.00 0.00 N ATOM 0 H LYS A 13 0.570 1.647 1.329 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.228 1.105 3.337 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.898 3.500 3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.527 2.991 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.637 1.737 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.039 2.334 5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.870 4.668 5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.460 4.119 4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.715 2.889 7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.112 3.402 7.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.808 4.829 8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.829 5.703 7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.382 5.207 6.966 1.00 0.00 H new ATOM 237 N VAL A 14 -1.399 -1.053 2.641 1.00 0.00 N ATOM 238 CA VAL A 14 -2.108 -2.377 2.829 1.00 0.00 C ATOM 239 C VAL A 14 -2.876 -2.687 1.487 1.00 0.00 C ATOM 240 O VAL A 14 -4.086 -2.443 1.412 1.00 0.00 O ATOM 241 CB VAL A 14 -2.933 -2.626 4.181 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.487 -4.072 4.371 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.200 -2.223 5.495 1.00 0.00 C ATOM 0 H VAL A 14 -0.393 -1.163 2.515 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.342 -3.129 3.019 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.769 -1.946 4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.028 -4.133 5.315 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.162 -4.314 3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.659 -4.781 4.381 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.844 -2.432 6.349 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.277 -2.796 5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.965 -1.159 5.469 1.00 0.00 H new ATOM 253 N GLN A 15 -2.172 -3.213 0.444 1.00 0.00 N ATOM 254 CA GLN A 15 -2.754 -3.612 -0.896 1.00 0.00 C ATOM 255 C GLN A 15 -3.111 -2.290 -1.764 1.00 0.00 C ATOM 256 O GLN A 15 -2.383 -1.318 -1.522 1.00 0.00 O ATOM 257 CB GLN A 15 -3.806 -4.800 -0.787 1.00 0.00 C ATOM 258 CG GLN A 15 -3.363 -6.185 -0.266 1.00 0.00 C ATOM 259 CD GLN A 15 -2.515 -7.000 -1.253 1.00 0.00 C ATOM 260 OE1 GLN A 15 -3.045 -7.676 -2.133 1.00 0.00 O ATOM 261 NE2 GLN A 15 -1.198 -6.954 -1.131 1.00 0.00 N ATOM 0 H GLN A 15 -1.167 -3.379 0.500 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.011 -4.108 -1.520 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.616 -4.456 -0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.230 -4.949 -1.780 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.794 -6.047 0.653 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.251 -6.762 -0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.773 -6.389 -0.396 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.608 -7.484 -1.772 1.00 0.00 H new ATOM 270 N PRO A 16 -4.232 -2.101 -2.573 1.00 0.00 N ATOM 271 CA PRO A 16 -4.684 -0.739 -3.070 1.00 0.00 C ATOM 272 C PRO A 16 -5.070 0.303 -1.954 1.00 0.00 C ATOM 273 O PRO A 16 -4.881 0.015 -0.767 1.00 0.00 O ATOM 274 CB PRO A 16 -5.924 -1.187 -3.932 1.00 0.00 C ATOM 275 CG PRO A 16 -5.842 -2.695 -4.167 1.00 0.00 C ATOM 276 CD PRO A 16 -4.419 -2.999 -3.760 1.00 0.00 C ATOM 0 HA PRO A 16 -3.902 -0.186 -3.590 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.852 -0.935 -3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.933 -0.657 -4.884 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.565 -3.242 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.034 -2.957 -5.208 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.285 -4.049 -3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.710 -2.774 -4.557 1.00 0.00 H new ATOM 284 N ILE A 17 -5.487 1.548 -2.333 1.00 0.00 N ATOM 285 CA ILE A 17 -5.197 2.813 -1.571 1.00 0.00 C ATOM 286 C ILE A 17 -6.076 2.847 -0.269 1.00 0.00 C ATOM 287 O ILE A 17 -7.294 3.011 -0.369 1.00 0.00 O ATOM 288 CB ILE A 17 -5.331 4.164 -2.436 1.00 0.00 C ATOM 289 CG1 ILE A 17 -5.039 4.172 -3.996 1.00 0.00 C ATOM 290 CG2 ILE A 17 -4.692 5.422 -1.748 1.00 0.00 C ATOM 291 CD1 ILE A 17 -3.682 3.698 -4.568 1.00 0.00 C ATOM 0 H ILE A 17 -6.036 1.708 -3.178 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.142 2.787 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.420 4.217 -2.424 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.811 3.562 -4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.188 5.195 -4.341 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.822 6.293 -2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.181 5.601 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.629 5.247 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.694 3.786 -5.654 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.881 4.316 -4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.513 2.658 -4.290 1.00 0.00 H new ATOM 303 N ALA A 18 -5.433 2.733 0.923 1.00 0.00 N ATOM 304 CA ALA A 18 -6.040 2.969 2.278 1.00 0.00 C ATOM 305 C ALA A 18 -7.001 1.816 2.717 1.00 0.00 C ATOM 306 O ALA A 18 -8.229 1.965 2.683 1.00 0.00 O ATOM 307 CB ALA A 18 -6.569 4.400 2.563 1.00 0.00 C ATOM 0 H ALA A 18 -4.450 2.467 0.979 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.186 2.926 2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.982 4.441 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.750 5.114 2.476 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.347 4.651 1.842 1.00 0.00 H new ATOM 313 N ARG A 19 -6.424 0.643 3.098 1.00 0.00 N ATOM 314 CA ARG A 19 -7.156 -0.590 3.564 1.00 0.00 C ATOM 315 C ARG A 19 -7.854 -1.368 2.381 1.00 0.00 C ATOM 316 O ARG A 19 -9.065 -1.614 2.419 1.00 0.00 O ATOM 317 CB ARG A 19 -7.939 -0.430 4.919 1.00 0.00 C ATOM 318 CG ARG A 19 -8.271 -1.731 5.696 1.00 0.00 C ATOM 319 CD ARG A 19 -8.917 -1.498 7.067 1.00 0.00 C ATOM 320 NE ARG A 19 -9.228 -2.800 7.718 1.00 0.00 N ATOM 321 CZ ARG A 19 -8.523 -3.405 8.711 1.00 0.00 C ATOM 322 NH1 ARG A 19 -7.407 -2.933 9.287 1.00 0.00 N ATOM 323 NH2 ARG A 19 -8.978 -4.565 9.149 1.00 0.00 N ATOM 0 H ARG A 19 -5.412 0.516 3.093 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.398 -1.301 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.355 0.217 5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.875 0.089 4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.941 -2.341 5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.354 -2.304 5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.245 -0.918 7.700 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.830 -0.914 6.952 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.058 -3.290 7.384 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.015 -2.042 8.984 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.951 -3.466 10.028 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.823 -4.967 8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.484 -5.058 9.893 1.00 0.00 H new ATOM 337 N ARG A 20 -7.070 -1.751 1.332 1.00 0.00 N ATOM 338 CA ARG A 20 -7.493 -2.494 0.105 1.00 0.00 C ATOM 339 C ARG A 20 -8.346 -1.576 -0.840 1.00 0.00 C ATOM 340 O ARG A 20 -7.756 -0.600 -1.303 1.00 0.00 O ATOM 341 CB ARG A 20 -7.856 -4.001 0.382 1.00 0.00 C ATOM 342 CG ARG A 20 -7.933 -4.934 -0.853 1.00 0.00 C ATOM 343 CD ARG A 20 -8.314 -6.402 -0.573 1.00 0.00 C ATOM 344 NE ARG A 20 -7.183 -7.227 -0.057 1.00 0.00 N ATOM 345 CZ ARG A 20 -7.234 -8.541 0.279 1.00 0.00 C ATOM 346 NH1 ARG A 20 -8.313 -9.335 0.206 1.00 0.00 N ATOM 347 NH2 ARG A 20 -6.117 -9.090 0.719 1.00 0.00 N ATOM 0 H ARG A 20 -6.072 -1.539 1.318 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.659 -2.706 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.116 -4.408 1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.819 -4.031 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.659 -4.519 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.965 -4.921 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.129 -6.425 0.151 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.691 -6.852 -1.492 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.284 -6.758 0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.201 -8.960 -0.128 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.246 -10.314 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.268 -8.529 0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.103 -10.075 0.985 1.00 0.00 H new ATOM 361 N VAL A 21 -9.660 -1.795 -1.112 1.00 0.00 N ATOM 362 CA VAL A 21 -10.338 -1.274 -2.356 1.00 0.00 C ATOM 363 C VAL A 21 -10.791 0.220 -2.162 1.00 0.00 C ATOM 364 O VAL A 21 -11.972 0.488 -1.904 1.00 0.00 O ATOM 365 CB VAL A 21 -11.461 -2.216 -2.984 1.00 0.00 C ATOM 366 CG1 VAL A 21 -10.924 -3.517 -3.642 1.00 0.00 C ATOM 367 CG2 VAL A 21 -12.687 -2.559 -2.086 1.00 0.00 C ATOM 0 H VAL A 21 -10.278 -2.325 -0.497 1.00 0.00 H new ATOM 0 HA VAL A 21 -9.575 -1.293 -3.134 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.835 -1.551 -3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.758 -4.094 -4.041 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -10.240 -3.260 -4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.396 -4.111 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -13.371 -3.205 -2.636 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.347 -3.072 -1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -13.202 -1.640 -1.807 1.00 0.00 H new ATOM 377 N TYR A 22 -9.839 1.188 -2.277 1.00 0.00 N ATOM 378 CA TYR A 22 -10.058 2.671 -2.234 1.00 0.00 C ATOM 379 C TYR A 22 -10.366 3.139 -3.660 1.00 0.00 C ATOM 380 O TYR A 22 -11.453 2.876 -4.172 1.00 0.00 O ATOM 381 CB TYR A 22 -8.936 3.698 -1.902 1.00 0.00 C ATOM 382 CG TYR A 22 -9.209 5.160 -2.274 1.00 0.00 C ATOM 383 CD1 TYR A 22 -8.859 5.653 -3.534 1.00 0.00 C ATOM 384 CD2 TYR A 22 -9.815 6.011 -1.344 1.00 0.00 C ATOM 385 CE1 TYR A 22 -9.120 6.982 -3.861 1.00 0.00 C ATOM 386 CE2 TYR A 22 -10.074 7.338 -1.673 1.00 0.00 C ATOM 387 CZ TYR A 22 -9.726 7.822 -2.932 1.00 0.00 C ATOM 388 OH TYR A 22 -9.982 9.124 -3.258 1.00 0.00 O ATOM 0 H TYR A 22 -8.856 0.951 -2.408 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.783 2.697 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.737 3.651 -0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.025 3.382 -2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.386 5.003 -4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.083 5.637 -0.367 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.852 7.360 -4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.544 7.992 -0.953 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.409 9.573 -2.499 1.00 0.00 H new TER 398 TYR A 22