USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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 4 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0347 K(o=-0.035,f=-2!) USER MOD Single : A 16 ASN : amide:sc= -6.22 K(o=-6.2,f=-11!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.324 K(o=-0.32,f=-2.1!) USER MOD Single : A 28 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.12) USER MOD Single : B 3 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.5!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ -163:sc=-0.00367 (180deg=-0.0825) USER MOD Single : B 10 GLN : amide:sc= -0.02 K(o=-0.02,f=-1.4) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -5.34! C(o=-5.3!,f=-13!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ -170:sc= -1.57 (180deg=-1.93) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : B 28 HIS : no HD1:sc= -3.35 X(o=-3.3,f=-3!) USER MOD Single : B 29 LYS NZ :NH3+ -129:sc= 0.868 (180deg=-1.08) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.298 5.816 -5.782 1.00 0.00 C HETATM 2 O ACE A 0 -20.433 5.549 -5.389 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.695 7.196 -5.551 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.786 7.101 -4.956 1.00 0.00 H new HETATM 0 H2 ACE A 0 -18.455 7.653 -6.511 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.412 7.822 -5.020 1.00 0.00 H new ATOM 7 N GLU A 1 -18.529 4.940 -6.422 1.00 0.00 N ATOM 8 CA GLU A 1 -18.986 3.585 -6.706 1.00 0.00 C ATOM 9 C GLU A 1 -18.620 2.639 -5.566 1.00 0.00 C ATOM 10 O GLU A 1 -17.483 2.629 -5.094 1.00 0.00 O ATOM 11 CB GLU A 1 -18.379 3.083 -8.017 1.00 0.00 C ATOM 12 CG GLU A 1 -19.316 2.197 -8.821 1.00 0.00 C ATOM 13 CD GLU A 1 -18.583 1.102 -9.571 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.807 0.361 -8.930 1.00 0.00 O ATOM 15 OE2 GLU A 1 -18.783 0.986 -10.798 1.00 0.00 O ATOM 0 H GLU A 1 -17.586 5.145 -6.754 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.071 3.606 -6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.091 3.940 -8.626 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -17.467 2.528 -7.796 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.048 1.746 -8.151 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.870 2.811 -9.531 1.00 0.00 H new ATOM 22 N VAL A 2 -19.593 1.847 -5.129 1.00 0.00 N ATOM 23 CA VAL A 2 -19.376 0.897 -4.045 1.00 0.00 C ATOM 24 C VAL A 2 -18.392 -0.192 -4.458 1.00 0.00 C ATOM 25 O VAL A 2 -17.454 -0.506 -3.724 1.00 0.00 O ATOM 26 CB VAL A 2 -20.697 0.241 -3.602 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.487 -0.595 -2.349 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.768 1.297 -3.374 1.00 0.00 C ATOM 0 H VAL A 2 -20.540 1.844 -5.509 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.960 1.459 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.036 -0.421 -4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.432 -1.050 -2.052 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.756 -1.377 -2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.122 0.042 -1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.694 0.814 -3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.439 1.987 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.940 1.847 -4.299 1.00 0.00 H new ATOM 38 N ALA A 3 -18.614 -0.769 -5.635 1.00 0.00 N ATOM 39 CA ALA A 3 -17.746 -1.823 -6.144 1.00 0.00 C ATOM 40 C ALA A 3 -16.311 -1.331 -6.293 1.00 0.00 C ATOM 41 O ALA A 3 -15.361 -2.095 -6.122 1.00 0.00 O ATOM 42 CB ALA A 3 -18.268 -2.340 -7.476 1.00 0.00 C ATOM 0 H ALA A 3 -19.387 -0.524 -6.253 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.749 -2.640 -5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.610 -3.127 -7.844 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.273 -2.741 -7.342 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.296 -1.523 -8.197 1.00 0.00 H new ATOM 48 N GLN A 4 -16.158 -0.050 -6.611 1.00 0.00 N ATOM 49 CA GLN A 4 -14.838 0.544 -6.783 1.00 0.00 C ATOM 50 C GLN A 4 -14.008 0.408 -5.511 1.00 0.00 C ATOM 51 O GLN A 4 -12.820 0.088 -5.564 1.00 0.00 O ATOM 52 CB GLN A 4 -14.965 2.020 -7.167 1.00 0.00 C ATOM 53 CG GLN A 4 -15.116 2.248 -8.662 1.00 0.00 C ATOM 54 CD GLN A 4 -15.124 3.719 -9.029 1.00 0.00 C ATOM 55 OE1 GLN A 4 -14.939 4.586 -8.174 1.00 0.00 O ATOM 56 NE2 GLN A 4 -15.340 4.009 -10.306 1.00 0.00 N ATOM 0 H GLN A 4 -16.933 0.597 -6.755 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.330 0.009 -7.585 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -15.826 2.448 -6.654 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -14.084 2.556 -6.813 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -14.300 1.751 -9.186 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.042 1.787 -9.005 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.489 3.259 -10.981 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.357 4.982 -10.612 1.00 0.00 H new ATOM 65 N LEU A 5 -14.640 0.655 -4.368 1.00 0.00 N ATOM 66 CA LEU A 5 -13.959 0.561 -3.082 1.00 0.00 C ATOM 67 C LEU A 5 -13.678 -0.893 -2.716 1.00 0.00 C ATOM 68 O LEU A 5 -12.672 -1.199 -2.077 1.00 0.00 O ATOM 69 CB LEU A 5 -14.801 1.222 -1.988 1.00 0.00 C ATOM 70 CG LEU A 5 -15.047 2.719 -2.179 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.032 3.234 -1.143 1.00 0.00 C ATOM 72 CD2 LEU A 5 -13.735 3.486 -2.101 1.00 0.00 C ATOM 0 H LEU A 5 -15.623 0.922 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.006 1.084 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.764 0.714 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.307 1.070 -1.028 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.479 2.876 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.195 4.301 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.979 2.704 -1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -15.630 3.067 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.927 4.550 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.276 3.323 -1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.061 3.135 -2.882 1.00 0.00 H new ATOM 84 N GLU A 6 -14.574 -1.785 -3.126 1.00 0.00 N ATOM 85 CA GLU A 6 -14.421 -3.209 -2.844 1.00 0.00 C ATOM 86 C GLU A 6 -13.103 -3.735 -3.395 1.00 0.00 C ATOM 87 O GLU A 6 -12.350 -4.413 -2.694 1.00 0.00 O ATOM 88 CB GLU A 6 -15.581 -3.997 -3.453 1.00 0.00 C ATOM 89 CG GLU A 6 -16.782 -4.129 -2.529 1.00 0.00 C ATOM 90 CD GLU A 6 -17.667 -5.306 -2.889 1.00 0.00 C ATOM 91 OE1 GLU A 6 -17.203 -6.458 -2.762 1.00 0.00 O ATOM 92 OE2 GLU A 6 -18.825 -5.075 -3.297 1.00 0.00 O ATOM 0 H GLU A 6 -15.414 -1.548 -3.654 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.424 -3.339 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.895 -3.509 -4.376 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.230 -4.993 -3.723 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.435 -4.241 -1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.369 -3.212 -2.569 1.00 0.00 H new ATOM 99 N LYS A 7 -12.833 -3.421 -4.655 1.00 0.00 N ATOM 100 CA LYS A 7 -11.607 -3.864 -5.304 1.00 0.00 C ATOM 101 C LYS A 7 -10.427 -2.990 -4.897 1.00 0.00 C ATOM 102 O LYS A 7 -9.281 -3.440 -4.899 1.00 0.00 O ATOM 103 CB LYS A 7 -11.774 -3.850 -6.824 1.00 0.00 C ATOM 104 CG LYS A 7 -12.555 -5.042 -7.356 1.00 0.00 C ATOM 105 CD LYS A 7 -14.051 -4.868 -7.147 1.00 0.00 C ATOM 106 CE LYS A 7 -14.648 -6.032 -6.373 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.307 -7.018 -7.274 1.00 0.00 N ATOM 0 H LYS A 7 -13.446 -2.861 -5.248 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.404 -4.885 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.282 -2.932 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.789 -3.833 -7.290 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.348 -5.169 -8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.220 -5.950 -6.855 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.238 -3.939 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.546 -4.781 -8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.863 -6.529 -5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.375 -5.655 -5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.701 -7.796 -6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.072 -6.550 -7.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.608 -7.397 -7.944 1.00 0.00 H new ATOM 121 N GLU A 8 -10.713 -1.741 -4.537 1.00 0.00 N ATOM 122 CA GLU A 8 -9.671 -0.812 -4.119 1.00 0.00 C ATOM 123 C GLU A 8 -8.864 -1.394 -2.961 1.00 0.00 C ATOM 124 O GLU A 8 -7.684 -1.087 -2.796 1.00 0.00 O ATOM 125 CB GLU A 8 -10.283 0.527 -3.710 1.00 0.00 C ATOM 126 CG GLU A 8 -9.263 1.647 -3.582 1.00 0.00 C ATOM 127 CD GLU A 8 -9.882 2.950 -3.113 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.735 2.907 -2.202 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.512 4.012 -3.656 1.00 0.00 O ATOM 0 H GLU A 8 -11.656 -1.351 -4.527 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.001 -0.649 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.035 0.813 -4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.799 0.406 -2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.485 1.346 -2.881 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.780 1.805 -4.546 1.00 0.00 H new ATOM 136 N VAL A 9 -9.512 -2.244 -2.168 1.00 0.00 N ATOM 137 CA VAL A 9 -8.858 -2.879 -1.031 1.00 0.00 C ATOM 138 C VAL A 9 -7.920 -3.985 -1.503 1.00 0.00 C ATOM 139 O VAL A 9 -6.718 -3.951 -1.235 1.00 0.00 O ATOM 140 CB VAL A 9 -9.890 -3.463 -0.043 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.210 -4.305 1.028 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.704 -2.346 0.590 1.00 0.00 C ATOM 0 H VAL A 9 -10.489 -2.508 -2.293 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.281 -2.112 -0.515 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.564 -4.114 -0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.962 -4.703 1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.674 -5.129 0.557 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.507 -3.686 1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.428 -2.772 1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.039 -1.671 1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.230 -1.793 -0.188 1.00 0.00 H new ATOM 152 N ALA A 10 -8.475 -4.961 -2.214 1.00 0.00 N ATOM 153 CA ALA A 10 -7.686 -6.073 -2.732 1.00 0.00 C ATOM 154 C ALA A 10 -6.513 -5.558 -3.558 1.00 0.00 C ATOM 155 O ALA A 10 -5.462 -6.194 -3.629 1.00 0.00 O ATOM 156 CB ALA A 10 -8.559 -6.998 -3.566 1.00 0.00 C ATOM 0 H ALA A 10 -9.468 -5.005 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.290 -6.638 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.956 -7.823 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.366 -7.392 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.982 -6.442 -4.403 1.00 0.00 H new ATOM 162 N GLN A 11 -6.703 -4.396 -4.178 1.00 0.00 N ATOM 163 CA GLN A 11 -5.661 -3.787 -4.995 1.00 0.00 C ATOM 164 C GLN A 11 -4.429 -3.470 -4.155 1.00 0.00 C ATOM 165 O GLN A 11 -3.319 -3.887 -4.483 1.00 0.00 O ATOM 166 CB GLN A 11 -6.186 -2.512 -5.657 1.00 0.00 C ATOM 167 CG GLN A 11 -5.167 -1.828 -6.553 1.00 0.00 C ATOM 168 CD GLN A 11 -5.088 -2.455 -7.930 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.840 -3.654 -8.067 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.300 -1.647 -8.963 1.00 0.00 N ATOM 0 H GLN A 11 -7.569 -3.859 -4.129 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.376 -4.499 -5.770 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.070 -2.756 -6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.502 -1.814 -4.882 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.426 -0.774 -6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.186 -1.872 -6.081 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.502 -0.660 -8.805 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.260 -2.014 -9.914 1.00 0.00 H new ATOM 179 N LEU A 12 -4.629 -2.732 -3.065 1.00 0.00 N ATOM 180 CA LEU A 12 -3.527 -2.367 -2.182 1.00 0.00 C ATOM 181 C LEU A 12 -3.026 -3.579 -1.405 1.00 0.00 C ATOM 182 O LEU A 12 -1.854 -3.656 -1.046 1.00 0.00 O ATOM 183 CB LEU A 12 -3.958 -1.272 -1.206 1.00 0.00 C ATOM 184 CG LEU A 12 -4.499 -0.001 -1.856 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.138 0.898 -0.811 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.388 0.737 -2.587 1.00 0.00 C ATOM 0 H LEU A 12 -5.540 -2.377 -2.774 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.715 -1.990 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.724 -1.677 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.105 -1.007 -0.581 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.262 -0.282 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.519 1.800 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.960 0.369 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.394 1.171 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.791 1.641 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.604 1.007 -1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.972 0.093 -3.362 1.00 0.00 H new ATOM 198 N GLU A 13 -3.920 -4.526 -1.145 1.00 0.00 N ATOM 199 CA GLU A 13 -3.555 -5.729 -0.410 1.00 0.00 C ATOM 200 C GLU A 13 -2.509 -6.532 -1.177 1.00 0.00 C ATOM 201 O GLU A 13 -1.708 -7.254 -0.582 1.00 0.00 O ATOM 202 CB GLU A 13 -4.791 -6.590 -0.148 1.00 0.00 C ATOM 203 CG GLU A 13 -5.587 -6.156 1.074 1.00 0.00 C ATOM 204 CD GLU A 13 -6.880 -6.931 1.235 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.048 -7.959 0.546 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.727 -6.509 2.050 1.00 0.00 O ATOM 0 H GLU A 13 -4.898 -4.484 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.128 -5.428 0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.439 -6.557 -1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.481 -7.627 -0.020 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.975 -6.288 1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.813 -5.092 0.997 1.00 0.00 H new ATOM 213 N ALA A 14 -2.518 -6.398 -2.499 1.00 0.00 N ATOM 214 CA ALA A 14 -1.567 -7.106 -3.346 1.00 0.00 C ATOM 215 C ALA A 14 -0.297 -6.283 -3.541 1.00 0.00 C ATOM 216 O ALA A 14 0.792 -6.834 -3.700 1.00 0.00 O ATOM 217 CB ALA A 14 -2.199 -7.435 -4.691 1.00 0.00 C ATOM 0 H ALA A 14 -3.174 -5.805 -3.007 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.296 -8.038 -2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.477 -7.964 -5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.075 -8.065 -4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.499 -6.512 -5.188 1.00 0.00 H new ATOM 223 N GLU A 15 -0.446 -4.962 -3.524 1.00 0.00 N ATOM 224 CA GLU A 15 0.687 -4.061 -3.695 1.00 0.00 C ATOM 225 C GLU A 15 1.359 -3.779 -2.354 1.00 0.00 C ATOM 226 O GLU A 15 2.554 -4.020 -2.183 1.00 0.00 O ATOM 227 CB GLU A 15 0.232 -2.749 -4.338 1.00 0.00 C ATOM 228 CG GLU A 15 1.336 -2.028 -5.095 1.00 0.00 C ATOM 229 CD GLU A 15 1.188 -2.153 -6.599 1.00 0.00 C ATOM 230 OE1 GLU A 15 0.609 -3.160 -7.057 1.00 0.00 O ATOM 231 OE2 GLU A 15 1.652 -1.244 -7.319 1.00 0.00 O ATOM 0 H GLU A 15 -1.342 -4.492 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 15 1.410 -4.545 -4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.591 -2.955 -5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.156 -2.089 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.332 -0.973 -4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.302 -2.432 -4.794 1.00 0.00 H new ATOM 238 N ASN A 16 0.580 -3.270 -1.403 1.00 0.00 N ATOM 239 CA ASN A 16 1.090 -2.958 -0.074 1.00 0.00 C ATOM 240 C ASN A 16 1.847 -4.146 0.517 1.00 0.00 C ATOM 241 O ASN A 16 2.755 -3.975 1.331 1.00 0.00 O ATOM 242 CB ASN A 16 -0.067 -2.560 0.848 1.00 0.00 C ATOM 243 CG ASN A 16 0.396 -2.216 2.250 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.594 -2.126 2.518 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.556 -2.023 3.153 1.00 0.00 N ATOM 0 H ASN A 16 -0.411 -3.065 -1.531 1.00 0.00 H new ATOM 0 HA ASN A 16 1.785 -2.123 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.588 -1.703 0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.785 -3.378 0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.307 -1.790 4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.537 -2.108 2.886 1.00 0.00 H new ATOM 252 N TYR A 17 1.466 -5.350 0.100 1.00 0.00 N ATOM 253 CA TYR A 17 2.107 -6.568 0.586 1.00 0.00 C ATOM 254 C TYR A 17 3.302 -6.945 -0.288 1.00 0.00 C ATOM 255 O TYR A 17 4.305 -7.460 0.206 1.00 0.00 O ATOM 256 CB TYR A 17 1.093 -7.717 0.616 1.00 0.00 C ATOM 257 CG TYR A 17 1.713 -9.081 0.832 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.200 -9.454 2.078 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.810 -9.994 -0.211 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.766 -10.699 2.279 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.375 -11.240 -0.018 1.00 0.00 C ATOM 262 CZ TYR A 17 2.852 -11.588 1.229 1.00 0.00 C ATOM 263 OH TYR A 17 3.414 -12.828 1.425 1.00 0.00 O ATOM 0 H TYR A 17 0.716 -5.508 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 17 2.471 -6.383 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.369 -7.529 1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.541 -7.725 -0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.135 -8.760 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.438 -9.725 -1.189 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.139 -10.974 3.254 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.443 -11.938 -0.839 1.00 0.00 H new ATOM 0 HH TYR A 17 3.396 -13.332 0.585 1.00 0.00 H new ATOM 273 N GLN A 18 3.184 -6.694 -1.586 1.00 0.00 N ATOM 274 CA GLN A 18 4.249 -7.016 -2.530 1.00 0.00 C ATOM 275 C GLN A 18 5.481 -6.141 -2.305 1.00 0.00 C ATOM 276 O GLN A 18 6.594 -6.521 -2.665 1.00 0.00 O ATOM 277 CB GLN A 18 3.748 -6.851 -3.966 1.00 0.00 C ATOM 278 CG GLN A 18 3.298 -8.154 -4.607 1.00 0.00 C ATOM 279 CD GLN A 18 4.259 -8.644 -5.672 1.00 0.00 C ATOM 280 OE1 GLN A 18 4.204 -8.206 -6.822 1.00 0.00 O ATOM 281 NE2 GLN A 18 5.146 -9.557 -5.296 1.00 0.00 N ATOM 0 H GLN A 18 2.360 -6.268 -2.010 1.00 0.00 H new ATOM 0 HA GLN A 18 4.538 -8.054 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.917 -6.146 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.542 -6.413 -4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.197 -8.918 -3.836 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.312 -8.015 -5.050 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.156 -9.892 -4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.818 -9.924 -5.970 1.00 0.00 H new ATOM 290 N LEU A 19 5.278 -4.966 -1.715 1.00 0.00 N ATOM 291 CA LEU A 19 6.377 -4.044 -1.456 1.00 0.00 C ATOM 292 C LEU A 19 6.973 -4.276 -0.073 1.00 0.00 C ATOM 293 O LEU A 19 8.190 -4.346 0.081 1.00 0.00 O ATOM 294 CB LEU A 19 5.895 -2.601 -1.584 1.00 0.00 C ATOM 295 CG LEU A 19 5.318 -2.233 -2.952 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.381 -1.042 -2.835 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.436 -1.941 -3.940 1.00 0.00 C ATOM 0 H LEU A 19 4.364 -4.632 -1.408 1.00 0.00 H new ATOM 0 HA LEU A 19 7.155 -4.228 -2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.135 -2.419 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.729 -1.934 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 19 4.745 -3.082 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.981 -0.796 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.561 -1.289 -2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.928 -0.186 -2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.007 -1.681 -4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.037 -1.109 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.066 -2.824 -4.048 1.00 0.00 H new ATOM 309 N GLU A 20 6.110 -4.391 0.933 1.00 0.00 N ATOM 310 CA GLU A 20 6.554 -4.615 2.306 1.00 0.00 C ATOM 311 C GLU A 20 7.617 -5.709 2.373 1.00 0.00 C ATOM 312 O GLU A 20 8.607 -5.584 3.093 1.00 0.00 O ATOM 313 CB GLU A 20 5.366 -4.995 3.191 1.00 0.00 C ATOM 314 CG GLU A 20 5.562 -4.660 4.662 1.00 0.00 C ATOM 315 CD GLU A 20 6.902 -5.123 5.200 1.00 0.00 C ATOM 316 OE1 GLU A 20 7.203 -6.329 5.083 1.00 0.00 O ATOM 317 OE2 GLU A 20 7.651 -4.280 5.737 1.00 0.00 O ATOM 0 H GLU A 20 5.098 -4.333 0.823 1.00 0.00 H new ATOM 0 HA GLU A 20 6.994 -3.686 2.669 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.476 -4.482 2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.180 -6.065 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.474 -3.582 4.799 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.764 -5.121 5.244 1.00 0.00 H new ATOM 324 N GLN A 21 7.404 -6.780 1.617 1.00 0.00 N ATOM 325 CA GLN A 21 8.343 -7.896 1.591 1.00 0.00 C ATOM 326 C GLN A 21 9.624 -7.515 0.855 1.00 0.00 C ATOM 327 O GLN A 21 10.686 -8.086 1.105 1.00 0.00 O ATOM 328 CB GLN A 21 7.699 -9.116 0.928 1.00 0.00 C ATOM 329 CG GLN A 21 7.962 -10.417 1.667 1.00 0.00 C ATOM 330 CD GLN A 21 7.971 -11.621 0.745 1.00 0.00 C ATOM 331 OE1 GLN A 21 8.944 -12.375 0.700 1.00 0.00 O ATOM 332 NE2 GLN A 21 6.885 -11.809 0.005 1.00 0.00 N ATOM 0 H GLN A 21 6.590 -6.899 1.014 1.00 0.00 H new ATOM 0 HA GLN A 21 8.601 -8.146 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.623 -8.957 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.073 -9.205 -0.092 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.921 -10.351 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.199 -10.556 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.102 -11.159 0.074 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.834 -12.603 -0.633 1.00 0.00 H new ATOM 341 N GLU A 22 9.520 -6.551 -0.054 1.00 0.00 N ATOM 342 CA GLU A 22 10.676 -6.100 -0.823 1.00 0.00 C ATOM 343 C GLU A 22 11.396 -4.961 -0.107 1.00 0.00 C ATOM 344 O GLU A 22 12.603 -4.780 -0.264 1.00 0.00 O ATOM 345 CB GLU A 22 10.242 -5.648 -2.219 1.00 0.00 C ATOM 346 CG GLU A 22 11.185 -6.095 -3.324 1.00 0.00 C ATOM 347 CD GLU A 22 10.723 -7.366 -4.008 1.00 0.00 C ATOM 348 OE1 GLU A 22 10.853 -8.449 -3.399 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.230 -7.279 -5.152 1.00 0.00 O ATOM 0 H GLU A 22 8.650 -6.068 -0.276 1.00 0.00 H new ATOM 0 HA GLU A 22 11.366 -6.938 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.245 -6.037 -2.424 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.169 -4.561 -2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.273 -5.300 -4.065 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.179 -6.253 -2.906 1.00 0.00 H new ATOM 356 N VAL A 23 10.646 -4.196 0.680 1.00 0.00 N ATOM 357 CA VAL A 23 11.207 -3.074 1.419 1.00 0.00 C ATOM 358 C VAL A 23 11.938 -3.551 2.669 1.00 0.00 C ATOM 359 O VAL A 23 12.916 -2.941 3.101 1.00 0.00 O ATOM 360 CB VAL A 23 10.113 -2.069 1.833 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.737 -0.768 2.315 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.148 -1.815 0.681 1.00 0.00 C ATOM 0 H VAL A 23 9.645 -4.335 0.822 1.00 0.00 H new ATOM 0 HA VAL A 23 11.913 -2.578 0.753 1.00 0.00 H new ATOM 0 HB VAL A 23 9.546 -2.501 2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.950 -0.071 2.603 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.377 -0.968 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.333 -0.331 1.513 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.385 -1.103 0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.695 -1.408 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.673 -2.752 0.391 1.00 0.00 H new ATOM 372 N ALA A 24 11.456 -4.647 3.245 1.00 0.00 N ATOM 373 CA ALA A 24 12.061 -5.210 4.448 1.00 0.00 C ATOM 374 C ALA A 24 13.534 -5.539 4.225 1.00 0.00 C ATOM 375 O ALA A 24 14.332 -5.521 5.161 1.00 0.00 O ATOM 376 CB ALA A 24 11.302 -6.453 4.887 1.00 0.00 C ATOM 0 H ALA A 24 10.648 -5.164 2.899 1.00 0.00 H new ATOM 0 HA ALA A 24 12.001 -4.461 5.237 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.764 -6.863 5.785 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.266 -6.190 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.332 -7.198 4.092 1.00 0.00 H new ATOM 382 N GLN A 25 13.887 -5.840 2.979 1.00 0.00 N ATOM 383 CA GLN A 25 15.264 -6.175 2.637 1.00 0.00 C ATOM 384 C GLN A 25 15.988 -4.971 2.042 1.00 0.00 C ATOM 385 O GLN A 25 17.172 -4.755 2.303 1.00 0.00 O ATOM 386 CB GLN A 25 15.296 -7.345 1.651 1.00 0.00 C ATOM 387 CG GLN A 25 14.858 -8.667 2.262 1.00 0.00 C ATOM 388 CD GLN A 25 13.587 -9.208 1.636 1.00 0.00 C ATOM 389 OE1 GLN A 25 13.259 -8.888 0.493 1.00 0.00 O ATOM 390 NE2 GLN A 25 12.863 -10.032 2.385 1.00 0.00 N ATOM 0 H GLN A 25 13.239 -5.859 2.191 1.00 0.00 H new ATOM 0 HA GLN A 25 15.778 -6.466 3.553 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.650 -7.114 0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 25 16.308 -7.452 1.260 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.657 -9.399 2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.703 -8.534 3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.173 -10.270 3.327 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.997 -10.427 2.018 1.00 0.00 H new ATOM 399 N LEU A 26 15.271 -4.190 1.240 1.00 0.00 N ATOM 400 CA LEU A 26 15.849 -3.009 0.608 1.00 0.00 C ATOM 401 C LEU A 26 16.323 -2.006 1.656 1.00 0.00 C ATOM 402 O LEU A 26 17.392 -1.411 1.521 1.00 0.00 O ATOM 403 CB LEU A 26 14.827 -2.352 -0.321 1.00 0.00 C ATOM 404 CG LEU A 26 14.486 -3.154 -1.578 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.113 -2.764 -2.103 1.00 0.00 C ATOM 406 CD2 LEU A 26 15.548 -2.945 -2.648 1.00 0.00 C ATOM 0 H LEU A 26 14.290 -4.353 1.013 1.00 0.00 H new ATOM 0 HA LEU A 26 16.711 -3.326 0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.909 -2.176 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.208 -1.376 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 26 14.465 -4.212 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.887 -3.345 -2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.361 -2.966 -1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.105 -1.702 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.289 -3.523 -3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.601 -1.887 -2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.516 -3.275 -2.270 1.00 0.00 H new ATOM 418 N GLU A 27 15.520 -1.822 2.700 1.00 0.00 N ATOM 419 CA GLU A 27 15.860 -0.890 3.771 1.00 0.00 C ATOM 420 C GLU A 27 16.774 -1.544 4.806 1.00 0.00 C ATOM 421 O GLU A 27 17.413 -0.857 5.602 1.00 0.00 O ATOM 422 CB GLU A 27 14.588 -0.374 4.449 1.00 0.00 C ATOM 423 CG GLU A 27 13.823 -1.447 5.207 1.00 0.00 C ATOM 424 CD GLU A 27 13.747 -1.170 6.696 1.00 0.00 C ATOM 425 OE1 GLU A 27 12.922 -0.324 7.100 1.00 0.00 O ATOM 426 OE2 GLU A 27 14.511 -1.800 7.456 1.00 0.00 O ATOM 0 H GLU A 27 14.631 -2.305 2.827 1.00 0.00 H new ATOM 0 HA GLU A 27 16.395 -0.051 3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.854 0.427 5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.934 0.061 3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.813 -1.521 4.803 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.303 -2.412 5.045 1.00 0.00 H new ATOM 433 N HIS A 28 16.829 -2.874 4.795 1.00 0.00 N ATOM 434 CA HIS A 28 17.662 -3.615 5.736 1.00 0.00 C ATOM 435 C HIS A 28 19.107 -3.125 5.695 1.00 0.00 C ATOM 436 O HIS A 28 19.616 -2.580 6.675 1.00 0.00 O ATOM 437 CB HIS A 28 17.612 -5.111 5.423 1.00 0.00 C ATOM 438 CG HIS A 28 18.104 -5.975 6.543 1.00 0.00 C ATOM 439 ND1 HIS A 28 17.690 -5.844 7.850 1.00 0.00 N ATOM 440 CD2 HIS A 28 18.993 -6.999 6.532 1.00 0.00 C ATOM 441 CE1 HIS A 28 18.327 -6.772 8.577 1.00 0.00 C ATOM 442 NE2 HIS A 28 19.130 -7.500 7.824 1.00 0.00 N ATOM 0 H HIS A 28 16.306 -3.460 4.144 1.00 0.00 H new ATOM 0 HA HIS A 28 17.270 -3.444 6.739 1.00 0.00 H new ATOM 0 HB2 HIS A 28 16.586 -5.390 5.184 1.00 0.00 H new ATOM 0 HB3 HIS A 28 18.211 -5.308 4.534 1.00 0.00 H new ATOM 0 HD2 HIS A 28 19.512 -7.367 5.660 1.00 0.00 H new ATOM 0 HE1 HIS A 28 18.200 -6.907 9.641 1.00 0.00 H new ATOM 0 HE2 HIS A 28 19.727 -8.270 8.126 1.00 0.00 H new ATOM 450 N GLU A 29 19.762 -3.320 4.555 1.00 0.00 N ATOM 451 CA GLU A 29 21.147 -2.897 4.388 1.00 0.00 C ATOM 452 C GLU A 29 21.220 -1.441 3.937 1.00 0.00 C ATOM 453 O GLU A 29 21.113 -1.144 2.748 1.00 0.00 O ATOM 454 CB GLU A 29 21.858 -3.795 3.374 1.00 0.00 C ATOM 455 CG GLU A 29 23.307 -4.088 3.731 1.00 0.00 C ATOM 456 CD GLU A 29 23.492 -5.466 4.333 1.00 0.00 C ATOM 457 OE1 GLU A 29 23.084 -5.666 5.497 1.00 0.00 O ATOM 458 OE2 GLU A 29 24.045 -6.347 3.640 1.00 0.00 O ATOM 0 H GLU A 29 19.356 -3.768 3.734 1.00 0.00 H new ATOM 0 HA GLU A 29 21.647 -2.985 5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.315 -4.737 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.823 -3.320 2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.923 -4.001 2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.663 -3.337 4.436 1.00 0.00 H new ATOM 465 N GLY A 30 21.405 -0.540 4.895 1.00 0.00 N ATOM 466 CA GLY A 30 21.491 0.874 4.576 1.00 0.00 C ATOM 467 C GLY A 30 21.815 1.724 5.790 1.00 0.00 C ATOM 468 O GLY A 30 22.957 2.139 5.978 1.00 0.00 O ATOM 0 H GLY A 30 21.497 -0.762 5.886 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.257 1.026 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.545 1.205 4.147 1.00 0.00 H new HETATM 472 N NH2 A 31 20.810 1.984 6.618 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -19.135 -2.380 2.606 1.00 0.00 C HETATM 477 O ACE B 0 -19.106 -2.527 1.384 1.00 0.00 O HETATM 478 CH3 ACE B 0 -18.580 -3.453 3.536 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.774 -3.032 4.137 1.00 0.00 H new HETATM 0 H2 ACE B 0 -19.373 -3.811 4.193 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.196 -4.284 2.944 1.00 0.00 H new ATOM 482 N GLU B 1 -19.642 -1.301 3.190 1.00 0.00 N ATOM 483 CA GLU B 1 -20.204 -0.203 2.411 1.00 0.00 C ATOM 484 C GLU B 1 -19.140 0.833 2.078 1.00 0.00 C ATOM 485 O GLU B 1 -17.968 0.659 2.409 1.00 0.00 O ATOM 486 CB GLU B 1 -21.355 0.458 3.174 1.00 0.00 C ATOM 487 CG GLU B 1 -22.605 -0.402 3.252 1.00 0.00 C ATOM 488 CD GLU B 1 -23.253 -0.368 4.622 1.00 0.00 C ATOM 489 OE1 GLU B 1 -22.515 -0.311 5.628 1.00 0.00 O ATOM 490 OE2 GLU B 1 -24.500 -0.398 4.691 1.00 0.00 O ATOM 0 H GLU B 1 -19.676 -1.162 4.200 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.586 -0.616 1.477 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.022 0.693 4.185 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.604 1.404 2.692 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -23.323 -0.061 2.506 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -22.349 -1.431 3.001 1.00 0.00 H new ATOM 497 N VAL B 2 -19.559 1.911 1.419 1.00 0.00 N ATOM 498 CA VAL B 2 -18.645 2.982 1.035 1.00 0.00 C ATOM 499 C VAL B 2 -17.694 3.328 2.170 1.00 0.00 C ATOM 500 O VAL B 2 -16.519 2.990 2.127 1.00 0.00 O ATOM 501 CB VAL B 2 -19.406 4.253 0.608 1.00 0.00 C ATOM 502 CG1 VAL B 2 -18.449 5.271 0.008 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.516 3.910 -0.374 1.00 0.00 C ATOM 0 H VAL B 2 -20.528 2.065 1.140 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.071 2.613 0.185 1.00 0.00 H new ATOM 0 HB VAL B 2 -19.863 4.695 1.494 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -19.004 6.162 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -17.695 5.542 0.747 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -17.961 4.840 -0.866 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.041 4.821 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.086 3.442 -1.260 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.217 3.221 0.096 1.00 0.00 H new ATOM 513 N GLN B 3 -18.215 3.994 3.184 1.00 0.00 N ATOM 514 CA GLN B 3 -17.418 4.389 4.340 1.00 0.00 C ATOM 515 C GLN B 3 -16.854 3.171 5.070 1.00 0.00 C ATOM 516 O GLN B 3 -15.723 3.195 5.554 1.00 0.00 O ATOM 517 CB GLN B 3 -18.265 5.225 5.302 1.00 0.00 C ATOM 518 CG GLN B 3 -18.815 6.497 4.678 1.00 0.00 C ATOM 519 CD GLN B 3 -20.201 6.843 5.186 1.00 0.00 C ATOM 520 OE1 GLN B 3 -20.777 6.120 5.999 1.00 0.00 O ATOM 521 NE2 GLN B 3 -20.747 7.956 4.706 1.00 0.00 N ATOM 0 H GLN B 3 -19.194 4.276 3.234 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.581 4.987 3.980 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.096 4.618 5.663 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -17.661 5.488 6.171 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.137 7.324 4.890 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.847 6.381 3.595 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -20.235 8.526 4.033 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -21.678 8.240 5.010 1.00 0.00 H new ATOM 530 N ALA B 4 -17.652 2.109 5.153 1.00 0.00 N ATOM 531 CA ALA B 4 -17.234 0.887 5.835 1.00 0.00 C ATOM 532 C ALA B 4 -16.045 0.225 5.142 1.00 0.00 C ATOM 533 O ALA B 4 -15.314 -0.551 5.758 1.00 0.00 O ATOM 534 CB ALA B 4 -18.402 -0.082 5.930 1.00 0.00 C ATOM 0 H ALA B 4 -18.591 2.070 4.757 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.911 1.161 6.839 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -18.081 -0.990 6.440 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -19.214 0.381 6.490 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.750 -0.332 4.928 1.00 0.00 H new ATOM 540 N LEU B 5 -15.845 0.537 3.865 1.00 0.00 N ATOM 541 CA LEU B 5 -14.733 -0.029 3.107 1.00 0.00 C ATOM 542 C LEU B 5 -13.726 1.060 2.781 1.00 0.00 C ATOM 543 O LEU B 5 -12.523 0.914 2.996 1.00 0.00 O ATOM 544 CB LEU B 5 -15.240 -0.663 1.811 1.00 0.00 C ATOM 545 CG LEU B 5 -15.615 -2.142 1.905 1.00 0.00 C ATOM 546 CD1 LEU B 5 -16.478 -2.548 0.720 1.00 0.00 C ATOM 547 CD2 LEU B 5 -14.366 -3.006 1.975 1.00 0.00 C ATOM 0 H LEU B 5 -16.436 1.177 3.334 1.00 0.00 H new ATOM 0 HA LEU B 5 -14.254 -0.798 3.712 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -16.113 -0.106 1.472 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.472 -0.549 1.046 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.189 -2.294 2.819 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.736 -3.604 0.803 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.390 -1.951 0.713 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.927 -2.380 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.653 -4.055 2.042 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.765 -2.850 1.079 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.783 -2.733 2.855 1.00 0.00 H new ATOM 559 N LYS B 6 -14.256 2.154 2.265 1.00 0.00 N ATOM 560 CA LYS B 6 -13.475 3.321 1.894 1.00 0.00 C ATOM 561 C LYS B 6 -12.419 3.649 2.951 1.00 0.00 C ATOM 562 O LYS B 6 -11.311 4.076 2.624 1.00 0.00 O ATOM 563 CB LYS B 6 -14.434 4.498 1.722 1.00 0.00 C ATOM 564 CG LYS B 6 -13.757 5.845 1.517 1.00 0.00 C ATOM 565 CD LYS B 6 -13.850 6.302 0.070 1.00 0.00 C ATOM 566 CE LYS B 6 -15.238 6.826 -0.259 1.00 0.00 C ATOM 567 NZ LYS B 6 -15.321 8.306 -0.120 1.00 0.00 N ATOM 0 H LYS B 6 -15.255 2.259 2.089 1.00 0.00 H new ATOM 0 HA LYS B 6 -12.945 3.119 0.963 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.082 4.299 0.869 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.075 4.559 2.602 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.221 6.589 2.165 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -12.710 5.775 1.811 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -13.112 7.082 -0.115 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -13.607 5.471 -0.592 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.501 6.542 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.968 6.358 0.401 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.284 8.623 -0.353 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -15.095 8.576 0.859 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -14.642 8.754 -0.768 1.00 0.00 H new ATOM 581 N LYS B 7 -12.775 3.455 4.216 1.00 0.00 N ATOM 582 CA LYS B 7 -11.861 3.740 5.317 1.00 0.00 C ATOM 583 C LYS B 7 -10.866 2.600 5.519 1.00 0.00 C ATOM 584 O LYS B 7 -9.732 2.825 5.940 1.00 0.00 O ATOM 585 CB LYS B 7 -12.646 3.982 6.608 1.00 0.00 C ATOM 586 CG LYS B 7 -12.948 5.450 6.870 1.00 0.00 C ATOM 587 CD LYS B 7 -14.046 5.966 5.952 1.00 0.00 C ATOM 588 CE LYS B 7 -13.481 6.825 4.833 1.00 0.00 C ATOM 589 NZ LYS B 7 -12.987 8.137 5.334 1.00 0.00 N ATOM 0 H LYS B 7 -13.688 3.102 4.505 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.301 4.640 5.063 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.584 3.429 6.562 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.080 3.580 7.448 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.250 5.581 7.909 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.043 6.040 6.724 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.590 5.123 5.525 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.763 6.548 6.532 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.665 6.293 4.344 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.251 6.991 4.079 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.881 8.796 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.668 8.527 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -12.066 8.006 5.800 1.00 0.00 H new ATOM 603 N ARG B 8 -11.296 1.379 5.222 1.00 0.00 N ATOM 604 CA ARG B 8 -10.434 0.213 5.379 1.00 0.00 C ATOM 605 C ARG B 8 -9.333 0.197 4.318 1.00 0.00 C ATOM 606 O ARG B 8 -8.264 -0.374 4.528 1.00 0.00 O ATOM 607 CB ARG B 8 -11.265 -1.078 5.333 1.00 0.00 C ATOM 608 CG ARG B 8 -11.535 -1.618 3.930 1.00 0.00 C ATOM 609 CD ARG B 8 -10.966 -3.019 3.753 1.00 0.00 C ATOM 610 NE ARG B 8 -12.017 -4.015 3.553 1.00 0.00 N ATOM 611 CZ ARG B 8 -12.722 -4.558 4.543 1.00 0.00 C ATOM 612 NH1 ARG B 8 -12.496 -4.203 5.802 1.00 0.00 N ATOM 613 NH2 ARG B 8 -13.660 -5.458 4.272 1.00 0.00 N ATOM 0 H ARG B 8 -12.232 1.171 4.873 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.951 0.273 6.354 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.749 -1.846 5.909 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -12.220 -0.896 5.827 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.609 -1.634 3.746 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.095 -0.949 3.190 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.289 -3.030 2.899 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.377 -3.285 4.631 1.00 0.00 H new ATOM 0 HE ARG B 8 -12.222 -4.311 2.599 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -11.779 -3.510 6.016 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -13.040 -4.623 6.556 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -13.840 -5.732 3.306 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -14.201 -5.875 5.030 1.00 0.00 H new ATOM 627 N VAL B 9 -9.603 0.832 3.180 1.00 0.00 N ATOM 628 CA VAL B 9 -8.635 0.894 2.091 1.00 0.00 C ATOM 629 C VAL B 9 -7.434 1.749 2.484 1.00 0.00 C ATOM 630 O VAL B 9 -6.291 1.411 2.180 1.00 0.00 O ATOM 631 CB VAL B 9 -9.271 1.468 0.807 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.252 1.543 -0.322 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.470 0.633 0.391 1.00 0.00 C ATOM 0 H VAL B 9 -10.484 1.310 2.989 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.304 -0.126 1.893 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.610 2.482 1.020 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.727 1.951 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.425 2.188 -0.024 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.873 0.544 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.907 1.051 -0.516 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.151 -0.392 0.201 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.213 0.640 1.189 1.00 0.00 H new ATOM 643 N GLN B 10 -7.703 2.860 3.162 1.00 0.00 N ATOM 644 CA GLN B 10 -6.647 3.766 3.598 1.00 0.00 C ATOM 645 C GLN B 10 -5.610 3.030 4.440 1.00 0.00 C ATOM 646 O GLN B 10 -4.430 3.372 4.428 1.00 0.00 O ATOM 647 CB GLN B 10 -7.240 4.926 4.400 1.00 0.00 C ATOM 648 CG GLN B 10 -8.355 5.662 3.674 1.00 0.00 C ATOM 649 CD GLN B 10 -8.682 6.999 4.309 1.00 0.00 C ATOM 650 OE1 GLN B 10 -7.998 7.445 5.233 1.00 0.00 O ATOM 651 NE2 GLN B 10 -9.731 7.647 3.817 1.00 0.00 N ATOM 0 H GLN B 10 -8.644 3.155 3.422 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.154 4.161 2.710 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.624 4.544 5.346 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -6.446 5.633 4.641 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.065 5.819 2.635 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -9.250 5.040 3.665 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.269 7.240 3.052 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.999 8.552 4.204 1.00 0.00 H new ATOM 660 N ALA B 11 -6.063 2.018 5.173 1.00 0.00 N ATOM 661 CA ALA B 11 -5.177 1.233 6.025 1.00 0.00 C ATOM 662 C ALA B 11 -4.155 0.449 5.204 1.00 0.00 C ATOM 663 O ALA B 11 -3.143 -0.009 5.735 1.00 0.00 O ATOM 664 CB ALA B 11 -5.988 0.288 6.898 1.00 0.00 C ATOM 0 H ALA B 11 -7.039 1.722 5.194 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.628 1.927 6.662 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.315 -0.292 7.529 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.667 0.865 7.526 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.564 -0.387 6.266 1.00 0.00 H new ATOM 670 N LEU B 12 -4.421 0.292 3.909 1.00 0.00 N ATOM 671 CA LEU B 12 -3.515 -0.441 3.032 1.00 0.00 C ATOM 672 C LEU B 12 -2.561 0.512 2.317 1.00 0.00 C ATOM 673 O LEU B 12 -1.356 0.271 2.256 1.00 0.00 O ATOM 674 CB LEU B 12 -4.299 -1.257 1.996 1.00 0.00 C ATOM 675 CG LEU B 12 -5.680 -1.745 2.446 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.580 -1.973 1.244 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.557 -3.021 3.264 1.00 0.00 C ATOM 0 H LEU B 12 -5.252 0.661 3.447 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.934 -1.123 3.653 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.422 -0.650 1.099 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.701 -2.124 1.714 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.127 -0.975 3.074 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.557 -2.319 1.581 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.696 -1.039 0.694 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.134 -2.724 0.593 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.548 -3.351 3.574 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -5.089 -3.797 2.659 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.946 -2.830 4.146 1.00 0.00 H new ATOM 689 N LYS B 13 -3.113 1.589 1.770 1.00 0.00 N ATOM 690 CA LYS B 13 -2.318 2.577 1.050 1.00 0.00 C ATOM 691 C LYS B 13 -1.603 3.529 2.006 1.00 0.00 C ATOM 692 O LYS B 13 -0.642 4.196 1.622 1.00 0.00 O ATOM 693 CB LYS B 13 -3.199 3.370 0.083 1.00 0.00 C ATOM 694 CG LYS B 13 -4.401 4.022 0.746 1.00 0.00 C ATOM 695 CD LYS B 13 -4.145 5.495 1.024 1.00 0.00 C ATOM 696 CE LYS B 13 -5.178 6.386 0.351 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.547 7.369 -0.572 1.00 0.00 N ATOM 0 H LYS B 13 -4.110 1.801 1.812 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.559 2.037 0.483 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.596 4.142 -0.394 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.547 2.704 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.275 3.917 0.103 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.628 3.507 1.680 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.160 5.670 2.100 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.149 5.763 0.672 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.884 5.768 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.750 6.918 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.285 7.957 -1.010 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -3.892 7.976 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.023 6.862 -1.313 1.00 0.00 H new ATOM 711 N ALA B 14 -2.070 3.592 3.250 1.00 0.00 N ATOM 712 CA ALA B 14 -1.462 4.467 4.247 1.00 0.00 C ATOM 713 C ALA B 14 0.018 4.149 4.424 1.00 0.00 C ATOM 714 O ALA B 14 0.872 5.030 4.313 1.00 0.00 O ATOM 715 CB ALA B 14 -2.190 4.344 5.577 1.00 0.00 C ATOM 0 H ALA B 14 -2.864 3.050 3.590 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.550 5.494 3.892 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.724 5.003 6.309 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.235 4.627 5.447 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.134 3.314 5.929 1.00 0.00 H new ATOM 721 N ARG B 15 0.316 2.883 4.697 1.00 0.00 N ATOM 722 CA ARG B 15 1.693 2.445 4.888 1.00 0.00 C ATOM 723 C ARG B 15 2.357 2.140 3.551 1.00 0.00 C ATOM 724 O ARG B 15 3.557 2.351 3.384 1.00 0.00 O ATOM 725 CB ARG B 15 1.739 1.214 5.792 1.00 0.00 C ATOM 726 CG ARG B 15 3.150 0.754 6.112 1.00 0.00 C ATOM 727 CD ARG B 15 3.681 -0.178 5.044 1.00 0.00 C ATOM 728 NE ARG B 15 3.896 -1.528 5.565 1.00 0.00 N ATOM 729 CZ ARG B 15 2.959 -2.474 5.605 1.00 0.00 C ATOM 730 NH1 ARG B 15 1.753 -2.250 5.099 1.00 0.00 N ATOM 731 NH2 ARG B 15 3.233 -3.653 6.147 1.00 0.00 N ATOM 0 H ARG B 15 -0.379 2.142 4.791 1.00 0.00 H new ATOM 0 HA ARG B 15 2.243 3.255 5.367 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.217 1.436 6.723 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.199 0.398 5.311 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.806 1.620 6.200 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.159 0.247 7.077 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.978 -0.216 4.212 1.00 0.00 H new ATOM 0 HD3 ARG B 15 4.619 0.215 4.651 1.00 0.00 H new ATOM 0 HE ARG B 15 4.823 -1.760 5.921 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.537 -1.348 4.675 1.00 0.00 H new ATOM 0 HH12 ARG B 15 1.042 -2.980 5.134 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.160 -3.834 6.532 1.00 0.00 H new ATOM 0 HH22 ARG B 15 2.517 -4.379 6.179 1.00 0.00 H new ATOM 745 N ASN B 16 1.572 1.649 2.598 1.00 0.00 N ATOM 746 CA ASN B 16 2.092 1.323 1.277 1.00 0.00 C ATOM 747 C ASN B 16 2.642 2.568 0.591 1.00 0.00 C ATOM 748 O ASN B 16 3.768 2.568 0.094 1.00 0.00 O ATOM 749 CB ASN B 16 0.998 0.697 0.413 1.00 0.00 C ATOM 750 CG ASN B 16 1.516 0.247 -0.939 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.688 0.439 -1.262 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.642 -0.352 -1.738 1.00 0.00 N ATOM 0 H ASN B 16 0.575 1.469 2.716 1.00 0.00 H new ATOM 0 HA ASN B 16 2.903 0.605 1.401 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.569 -0.157 0.937 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.195 1.419 0.269 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.932 -0.674 -2.661 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.320 -0.490 -1.429 1.00 0.00 H new ATOM 759 N TYR B 17 1.839 3.628 0.567 1.00 0.00 N ATOM 760 CA TYR B 17 2.242 4.883 -0.062 1.00 0.00 C ATOM 761 C TYR B 17 3.619 5.324 0.429 1.00 0.00 C ATOM 762 O TYR B 17 4.382 5.947 -0.309 1.00 0.00 O ATOM 763 CB TYR B 17 1.209 5.974 0.225 1.00 0.00 C ATOM 764 CG TYR B 17 1.575 7.325 -0.352 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.262 7.648 -1.667 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.234 8.274 0.419 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.597 8.879 -2.197 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.570 9.508 -0.104 1.00 0.00 C ATOM 769 CZ TYR B 17 2.250 9.805 -1.412 1.00 0.00 C ATOM 770 OH TYR B 17 2.585 11.032 -1.936 1.00 0.00 O ATOM 0 H TYR B 17 0.905 3.643 0.976 1.00 0.00 H new ATOM 0 HA TYR B 17 2.299 4.720 -1.138 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.245 5.665 -0.180 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.086 6.071 1.304 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.749 6.925 -2.284 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.488 8.044 1.443 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.349 9.115 -3.221 1.00 0.00 H new ATOM 0 HE2 TYR B 17 3.081 10.236 0.509 1.00 0.00 H new ATOM 0 HH TYR B 17 3.039 11.567 -1.252 1.00 0.00 H new ATOM 780 N ALA B 18 3.930 4.995 1.679 1.00 0.00 N ATOM 781 CA ALA B 18 5.214 5.358 2.263 1.00 0.00 C ATOM 782 C ALA B 18 6.343 4.533 1.657 1.00 0.00 C ATOM 783 O ALA B 18 7.321 5.082 1.151 1.00 0.00 O ATOM 784 CB ALA B 18 5.176 5.180 3.773 1.00 0.00 C ATOM 0 H ALA B 18 3.311 4.479 2.305 1.00 0.00 H new ATOM 0 HA ALA B 18 5.406 6.407 2.038 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.142 5.455 4.196 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.400 5.818 4.195 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.959 4.139 4.011 1.00 0.00 H new ATOM 790 N LEU B 19 6.200 3.212 1.700 1.00 0.00 N ATOM 791 CA LEU B 19 7.214 2.325 1.140 1.00 0.00 C ATOM 792 C LEU B 19 7.269 2.503 -0.371 1.00 0.00 C ATOM 793 O LEU B 19 8.331 2.755 -0.940 1.00 0.00 O ATOM 794 CB LEU B 19 6.921 0.858 1.478 1.00 0.00 C ATOM 795 CG LEU B 19 6.173 0.622 2.795 1.00 0.00 C ATOM 796 CD1 LEU B 19 6.036 -0.867 3.082 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.881 1.323 3.944 1.00 0.00 C ATOM 0 H LEU B 19 5.399 2.735 2.113 1.00 0.00 H new ATOM 0 HA LEU B 19 8.176 2.587 1.580 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.337 0.426 0.666 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.866 0.316 1.515 1.00 0.00 H new ATOM 0 HG LEU B 19 5.172 1.043 2.697 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.502 -1.009 4.022 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.481 -1.344 2.274 1.00 0.00 H new ATOM 0 HD13 LEU B 19 7.027 -1.316 3.156 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.336 1.144 4.871 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.895 0.934 4.039 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.921 2.394 3.747 1.00 0.00 H new ATOM 809 N LYS B 20 6.105 2.386 -1.010 1.00 0.00 N ATOM 810 CA LYS B 20 5.988 2.542 -2.458 1.00 0.00 C ATOM 811 C LYS B 20 6.765 3.762 -2.945 1.00 0.00 C ATOM 812 O LYS B 20 7.254 3.794 -4.073 1.00 0.00 O ATOM 813 CB LYS B 20 4.518 2.686 -2.851 1.00 0.00 C ATOM 814 CG LYS B 20 4.175 2.040 -4.183 1.00 0.00 C ATOM 815 CD LYS B 20 2.710 1.641 -4.247 1.00 0.00 C ATOM 816 CE LYS B 20 2.124 1.893 -5.627 1.00 0.00 C ATOM 817 NZ LYS B 20 1.430 3.208 -5.702 1.00 0.00 N ATOM 0 H LYS B 20 5.222 2.182 -0.541 1.00 0.00 H new ATOM 0 HA LYS B 20 6.409 1.653 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.898 2.243 -2.072 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.265 3.745 -2.895 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.400 2.733 -4.994 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.800 1.160 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.608 0.586 -3.994 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.146 2.203 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.920 1.859 -6.371 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.422 1.097 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.044 3.343 -6.658 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.655 3.231 -5.009 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.106 3.970 -5.491 1.00 0.00 H new ATOM 831 N GLN B 21 6.862 4.764 -2.083 1.00 0.00 N ATOM 832 CA GLN B 21 7.565 5.996 -2.414 1.00 0.00 C ATOM 833 C GLN B 21 9.074 5.854 -2.225 1.00 0.00 C ATOM 834 O GLN B 21 9.857 6.318 -3.053 1.00 0.00 O ATOM 835 CB GLN B 21 7.042 7.140 -1.545 1.00 0.00 C ATOM 836 CG GLN B 21 7.718 8.475 -1.818 1.00 0.00 C ATOM 837 CD GLN B 21 7.470 9.489 -0.719 1.00 0.00 C ATOM 838 OE1 GLN B 21 7.949 9.335 0.405 1.00 0.00 O ATOM 839 NE2 GLN B 21 6.717 10.536 -1.039 1.00 0.00 N ATOM 0 H GLN B 21 6.461 4.748 -1.145 1.00 0.00 H new ATOM 0 HA GLN B 21 7.378 6.214 -3.466 1.00 0.00 H new ATOM 0 HB2 GLN B 21 5.969 7.246 -1.707 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.182 6.880 -0.496 1.00 0.00 H new ATOM 0 HG2 GLN B 21 8.791 8.319 -1.928 1.00 0.00 H new ATOM 0 HG3 GLN B 21 7.355 8.875 -2.765 1.00 0.00 H new ATOM 0 HE21 GLN B 21 6.340 10.624 -1.983 1.00 0.00 H new ATOM 0 HE22 GLN B 21 6.516 11.252 -0.341 1.00 0.00 H new ATOM 848 N LYS B 22 9.475 5.238 -1.118 1.00 0.00 N ATOM 849 CA LYS B 22 10.892 5.068 -0.809 1.00 0.00 C ATOM 850 C LYS B 22 11.472 3.764 -1.361 1.00 0.00 C ATOM 851 O LYS B 22 12.655 3.486 -1.162 1.00 0.00 O ATOM 852 CB LYS B 22 11.107 5.123 0.703 1.00 0.00 C ATOM 853 CG LYS B 22 10.284 4.101 1.469 1.00 0.00 C ATOM 854 CD LYS B 22 11.156 2.991 2.036 1.00 0.00 C ATOM 855 CE LYS B 22 11.801 3.398 3.352 1.00 0.00 C ATOM 856 NZ LYS B 22 12.631 4.625 3.211 1.00 0.00 N ATOM 0 H LYS B 22 8.841 4.848 -0.420 1.00 0.00 H new ATOM 0 HA LYS B 22 11.420 5.887 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.163 4.962 0.918 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.857 6.122 1.062 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.751 4.597 2.281 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.531 3.671 0.809 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.553 2.096 2.188 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.932 2.734 1.315 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.025 3.569 4.098 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.422 2.581 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 13.184 4.772 4.079 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 13.277 4.516 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 12.013 5.446 3.052 1.00 0.00 H new ATOM 870 N VAL B 23 10.659 2.960 -2.047 1.00 0.00 N ATOM 871 CA VAL B 23 11.149 1.695 -2.601 1.00 0.00 C ATOM 872 C VAL B 23 12.451 1.906 -3.370 1.00 0.00 C ATOM 873 O VAL B 23 13.492 1.354 -3.015 1.00 0.00 O ATOM 874 CB VAL B 23 10.127 1.032 -3.545 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.618 -0.340 -3.983 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.771 0.926 -2.876 1.00 0.00 C ATOM 0 H VAL B 23 9.675 3.156 -2.231 1.00 0.00 H new ATOM 0 HA VAL B 23 11.316 1.036 -1.749 1.00 0.00 H new ATOM 0 HB VAL B 23 10.022 1.658 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.884 -0.794 -4.649 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.568 -0.236 -4.507 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.754 -0.974 -3.107 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.064 0.455 -3.559 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.858 0.324 -1.972 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.415 1.923 -2.615 1.00 0.00 H new ATOM 886 N GLN B 24 12.380 2.712 -4.424 1.00 0.00 N ATOM 887 CA GLN B 24 13.547 3.005 -5.247 1.00 0.00 C ATOM 888 C GLN B 24 14.625 3.707 -4.429 1.00 0.00 C ATOM 889 O GLN B 24 15.818 3.517 -4.661 1.00 0.00 O ATOM 890 CB GLN B 24 13.150 3.873 -6.442 1.00 0.00 C ATOM 891 CG GLN B 24 12.249 5.041 -6.074 1.00 0.00 C ATOM 892 CD GLN B 24 12.201 6.102 -7.155 1.00 0.00 C ATOM 893 OE1 GLN B 24 12.193 5.792 -8.345 1.00 0.00 O ATOM 894 NE2 GLN B 24 12.170 7.365 -6.743 1.00 0.00 N ATOM 0 H GLN B 24 11.524 3.175 -4.729 1.00 0.00 H new ATOM 0 HA GLN B 24 13.950 2.060 -5.612 1.00 0.00 H new ATOM 0 HB2 GLN B 24 14.053 4.257 -6.917 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.642 3.251 -7.179 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.240 4.672 -5.887 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.602 5.489 -5.145 1.00 0.00 H new ATOM 0 HE21 GLN B 24 12.178 7.576 -5.745 1.00 0.00 H new ATOM 0 HE22 GLN B 24 12.138 8.123 -7.425 1.00 0.00 H new ATOM 903 N ALA B 25 14.195 4.519 -3.468 1.00 0.00 N ATOM 904 CA ALA B 25 15.124 5.249 -2.615 1.00 0.00 C ATOM 905 C ALA B 25 15.993 4.291 -1.805 1.00 0.00 C ATOM 906 O ALA B 25 17.134 4.607 -1.468 1.00 0.00 O ATOM 907 CB ALA B 25 14.363 6.186 -1.687 1.00 0.00 C ATOM 0 H ALA B 25 13.210 4.687 -3.261 1.00 0.00 H new ATOM 0 HA ALA B 25 15.779 5.841 -3.255 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.069 6.725 -1.055 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.789 6.898 -2.280 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.685 5.606 -1.061 1.00 0.00 H new ATOM 913 N LEU B 26 15.445 3.119 -1.498 1.00 0.00 N ATOM 914 CA LEU B 26 16.170 2.115 -0.730 1.00 0.00 C ATOM 915 C LEU B 26 17.232 1.434 -1.589 1.00 0.00 C ATOM 916 O LEU B 26 18.391 1.328 -1.191 1.00 0.00 O ATOM 917 CB LEU B 26 15.203 1.070 -0.171 1.00 0.00 C ATOM 918 CG LEU B 26 14.229 1.588 0.885 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.247 0.499 1.285 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.987 2.099 2.102 1.00 0.00 C ATOM 0 H LEU B 26 14.502 2.842 -1.770 1.00 0.00 H new ATOM 0 HA LEU B 26 16.667 2.619 0.099 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.629 0.650 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.783 0.255 0.261 1.00 0.00 H new ATOM 0 HG LEU B 26 13.665 2.417 0.458 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.561 0.886 2.038 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.682 0.179 0.410 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.793 -0.351 1.695 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.278 2.465 2.845 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.576 1.288 2.531 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.650 2.911 1.803 1.00 0.00 H new ATOM 932 N ARG B 27 16.825 0.973 -2.767 1.00 0.00 N ATOM 933 CA ARG B 27 17.743 0.300 -3.681 1.00 0.00 C ATOM 934 C ARG B 27 18.680 1.299 -4.352 1.00 0.00 C ATOM 935 O ARG B 27 19.815 0.968 -4.694 1.00 0.00 O ATOM 936 CB ARG B 27 16.964 -0.479 -4.743 1.00 0.00 C ATOM 937 CG ARG B 27 15.940 0.361 -5.491 1.00 0.00 C ATOM 938 CD ARG B 27 14.591 -0.337 -5.560 1.00 0.00 C ATOM 939 NE ARG B 27 13.901 -0.072 -6.819 1.00 0.00 N ATOM 940 CZ ARG B 27 14.179 -0.694 -7.963 1.00 0.00 C ATOM 941 NH1 ARG B 27 15.132 -1.617 -8.010 1.00 0.00 N ATOM 942 NH2 ARG B 27 13.502 -0.394 -9.062 1.00 0.00 N ATOM 0 H ARG B 27 15.868 1.052 -3.111 1.00 0.00 H new ATOM 0 HA ARG B 27 18.344 -0.397 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.668 -0.901 -5.460 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.455 -1.316 -4.266 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.827 1.325 -4.996 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.299 0.561 -6.500 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.733 -1.411 -5.444 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.969 -0.006 -4.729 1.00 0.00 H new ATOM 0 HE ARG B 27 13.162 0.631 -6.822 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.656 -1.853 -7.167 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.341 -2.090 -8.889 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.768 0.313 -9.032 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.715 -0.871 -9.938 1.00 0.00 H new ATOM 956 N HIS B 28 18.198 2.525 -4.540 1.00 0.00 N ATOM 957 CA HIS B 28 18.995 3.571 -5.174 1.00 0.00 C ATOM 958 C HIS B 28 19.794 4.366 -4.141 1.00 0.00 C ATOM 959 O HIS B 28 20.250 5.475 -4.421 1.00 0.00 O ATOM 960 CB HIS B 28 18.091 4.515 -5.968 1.00 0.00 C ATOM 961 CG HIS B 28 17.314 3.831 -7.049 1.00 0.00 C ATOM 962 ND1 HIS B 28 16.328 4.442 -7.791 1.00 0.00 N ATOM 963 CD2 HIS B 28 17.394 2.556 -7.510 1.00 0.00 C ATOM 964 CE1 HIS B 28 15.851 3.542 -8.660 1.00 0.00 C ATOM 965 NE2 HIS B 28 16.463 2.381 -8.531 1.00 0.00 N ATOM 0 H HIS B 28 17.261 2.818 -4.263 1.00 0.00 H new ATOM 0 HA HIS B 28 19.700 3.089 -5.851 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.395 5.000 -5.283 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.701 5.301 -6.412 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.071 1.799 -7.143 1.00 0.00 H new ATOM 0 HE1 HIS B 28 15.066 3.741 -9.375 1.00 0.00 H new ATOM 0 HE2 HIS B 28 16.290 1.531 -9.068 1.00 0.00 H new ATOM 973 N LYS B 29 19.962 3.798 -2.950 1.00 0.00 N ATOM 974 CA LYS B 29 20.707 4.461 -1.887 1.00 0.00 C ATOM 975 C LYS B 29 22.140 4.754 -2.326 1.00 0.00 C ATOM 976 O LYS B 29 22.748 5.729 -1.886 1.00 0.00 O ATOM 977 CB LYS B 29 20.710 3.596 -0.625 1.00 0.00 C ATOM 978 CG LYS B 29 20.207 4.321 0.613 1.00 0.00 C ATOM 979 CD LYS B 29 20.208 3.411 1.830 1.00 0.00 C ATOM 980 CE LYS B 29 19.296 2.211 1.628 1.00 0.00 C ATOM 981 NZ LYS B 29 20.038 1.027 1.112 1.00 0.00 N ATOM 0 H LYS B 29 19.592 2.881 -2.698 1.00 0.00 H new ATOM 0 HA LYS B 29 20.216 5.409 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS B 29 20.090 2.716 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS B 29 21.724 3.241 -0.441 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.835 5.191 0.807 1.00 0.00 H new ATOM 0 HG3 LYS B 29 19.197 4.691 0.434 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.223 3.068 2.029 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.884 3.973 2.706 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.818 1.955 2.574 1.00 0.00 H new ATOM 0 HE3 LYS B 29 18.501 2.473 0.930 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 19.550 0.649 0.275 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.004 1.309 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.079 0.294 1.849 1.00 0.00 H new ATOM 995 N GLY B 30 22.672 3.901 -3.196 1.00 0.00 N ATOM 996 CA GLY B 30 24.027 4.085 -3.681 1.00 0.00 C ATOM 997 C GLY B 30 24.787 2.777 -3.789 1.00 0.00 C ATOM 998 O GLY B 30 24.884 2.024 -2.821 1.00 0.00 O ATOM 0 H GLY B 30 22.189 3.086 -3.573 1.00 0.00 H new ATOM 0 HA2 GLY B 30 23.997 4.566 -4.659 1.00 0.00 H new ATOM 0 HA3 GLY B 30 24.561 4.758 -3.010 1.00 0.00 H new HETATM 1002 N NH2 B 31 25.330 2.503 -4.970 1.00 0.00 N TER 1005 NH2 B 31