USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 THR OG1 : rot 180:sc= -0.305 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0253 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0847 USER MOD Single : A 14 GLN : amide:sc= -0.027 K(o=-0.027,f=-0.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -1.1 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.93) USER MOD Single : A 31 LYS NZ :NH3+ 145:sc= 0.77 (180deg=-0.313) USER MOD Single : A 32 SER OG : rot 140:sc= -0.682 USER MOD Single : A 36 SER OG : rot -62:sc= 0.42 USER MOD Single : A 38 SER OG : rot 21:sc= -4.26! USER MOD Single : A 40 GLN : amide:sc= -1.28 K(o=-1.3,f=-2.1!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 79:sc= 0.3! USER MOD Single : A 48 HIS : no HD1:sc= -17.1! C(o=-17!,f=-22!) USER MOD Single : A 50 ASN : amide:sc= -0.085 K(o=-0.085,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 6.180 8.122 2.422 1.00 0.00 N ATOM 2 CA THR A 2 7.126 8.081 1.276 1.00 0.00 C ATOM 3 C THR A 2 7.047 6.747 0.542 1.00 0.00 C ATOM 4 O THR A 2 6.315 5.844 0.950 1.00 0.00 O ATOM 5 CB THR A 2 8.543 8.309 1.805 1.00 0.00 C ATOM 6 OG1 THR A 2 9.479 8.325 0.742 1.00 0.00 O ATOM 7 CG2 THR A 2 8.989 7.254 2.794 1.00 0.00 C ATOM 0 HA THR A 2 6.859 8.863 0.565 1.00 0.00 H new ATOM 0 HB THR A 2 8.509 9.272 2.315 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.379 8.474 1.101 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.002 7.475 3.130 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.315 7.251 3.651 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.971 6.275 2.315 1.00 0.00 H new ATOM 17 N ASP A 3 7.804 6.627 -0.543 1.00 0.00 N ATOM 18 CA ASP A 3 7.817 5.400 -1.328 1.00 0.00 C ATOM 19 C ASP A 3 8.940 4.475 -0.873 1.00 0.00 C ATOM 20 O ASP A 3 10.107 4.862 -0.854 1.00 0.00 O ATOM 21 CB ASP A 3 7.974 5.723 -2.814 1.00 0.00 C ATOM 22 CG ASP A 3 6.692 6.246 -3.432 1.00 0.00 C ATOM 23 OD1 ASP A 3 6.245 7.342 -3.032 1.00 0.00 O ATOM 24 OD2 ASP A 3 6.135 5.561 -4.315 1.00 0.00 O ATOM 0 H ASP A 3 8.415 7.363 -0.898 1.00 0.00 H new ATOM 0 HA ASP A 3 6.867 4.889 -1.174 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.763 6.464 -2.940 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.291 4.826 -3.346 1.00 0.00 H new ATOM 29 N VAL A 4 8.576 3.248 -0.519 1.00 0.00 N ATOM 30 CA VAL A 4 9.545 2.260 -0.072 1.00 0.00 C ATOM 31 C VAL A 4 9.173 0.882 -0.610 1.00 0.00 C ATOM 32 O VAL A 4 8.094 0.705 -1.168 1.00 0.00 O ATOM 33 CB VAL A 4 9.625 2.218 1.472 1.00 0.00 C ATOM 34 CG1 VAL A 4 8.370 1.594 2.066 1.00 0.00 C ATOM 35 CG2 VAL A 4 10.869 1.472 1.930 1.00 0.00 C ATOM 0 H VAL A 4 7.612 2.915 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 4 10.524 2.546 -0.458 1.00 0.00 H new ATOM 0 HB VAL A 4 9.694 3.244 1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.452 1.576 3.153 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.499 2.183 1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.259 0.575 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.903 1.456 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.840 0.450 1.553 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.757 1.975 1.547 1.00 0.00 H new ATOM 45 N THR A 5 10.057 -0.090 -0.452 1.00 0.00 N ATOM 46 CA THR A 5 9.773 -1.430 -0.938 1.00 0.00 C ATOM 47 C THR A 5 8.741 -2.103 -0.046 1.00 0.00 C ATOM 48 O THR A 5 8.922 -2.197 1.166 1.00 0.00 O ATOM 49 CB THR A 5 11.054 -2.264 -0.992 1.00 0.00 C ATOM 50 OG1 THR A 5 11.460 -2.644 0.310 1.00 0.00 O ATOM 51 CG2 THR A 5 12.215 -1.541 -1.641 1.00 0.00 C ATOM 0 H THR A 5 10.964 0.020 0.002 1.00 0.00 H new ATOM 0 HA THR A 5 9.369 -1.355 -1.948 1.00 0.00 H new ATOM 0 HB THR A 5 10.805 -3.134 -1.599 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.280 -3.178 0.254 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.091 -2.190 -1.646 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.953 -1.278 -2.666 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.439 -0.634 -1.079 1.00 0.00 H new ATOM 59 N ILE A 6 7.651 -2.558 -0.656 1.00 0.00 N ATOM 60 CA ILE A 6 6.583 -3.209 0.086 1.00 0.00 C ATOM 61 C ILE A 6 6.752 -4.720 0.172 1.00 0.00 C ATOM 62 O ILE A 6 7.740 -5.292 -0.311 1.00 0.00 O ATOM 63 CB ILE A 6 5.189 -2.895 -0.485 1.00 0.00 C ATOM 64 CG1 ILE A 6 5.115 -3.254 -1.970 1.00 0.00 C ATOM 65 CG2 ILE A 6 4.849 -1.430 -0.254 1.00 0.00 C ATOM 66 CD1 ILE A 6 5.278 -4.729 -2.256 1.00 0.00 C ATOM 0 H ILE A 6 7.486 -2.487 -1.660 1.00 0.00 H new ATOM 0 HA ILE A 6 6.657 -2.794 1.091 1.00 0.00 H new ATOM 0 HB ILE A 6 4.451 -3.505 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.155 -2.922 -2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.889 -2.703 -2.505 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.861 -1.217 -0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.854 -1.220 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.589 -0.802 -0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.213 -4.901 -3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.249 -5.065 -1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.489 -5.287 -1.751 1.00 0.00 H new ATOM 78 N LYS A 7 5.754 -5.325 0.818 1.00 0.00 N ATOM 79 CA LYS A 7 5.675 -6.767 1.085 1.00 0.00 C ATOM 80 C LYS A 7 6.118 -7.003 2.523 1.00 0.00 C ATOM 81 O LYS A 7 5.281 -7.134 3.418 1.00 0.00 O ATOM 82 CB LYS A 7 6.503 -7.596 0.114 1.00 0.00 C ATOM 83 CG LYS A 7 5.848 -8.917 -0.256 1.00 0.00 C ATOM 84 CD LYS A 7 5.896 -9.908 0.896 1.00 0.00 C ATOM 85 CE LYS A 7 4.573 -10.641 1.054 1.00 0.00 C ATOM 86 NZ LYS A 7 3.528 -9.777 1.670 1.00 0.00 N ATOM 0 H LYS A 7 4.952 -4.811 1.182 1.00 0.00 H new ATOM 0 HA LYS A 7 4.645 -7.094 0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.675 -7.017 -0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.480 -7.793 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.811 -8.742 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.351 -9.343 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.695 -10.629 0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.135 -9.382 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.230 -10.985 0.078 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.721 -11.527 1.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.642 -10.314 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.843 -9.469 2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.368 -8.944 1.069 1.00 0.00 H new ATOM 100 N THR A 8 7.427 -6.968 2.773 1.00 0.00 N ATOM 101 CA THR A 8 7.910 -7.081 4.143 1.00 0.00 C ATOM 102 C THR A 8 7.353 -5.865 4.874 1.00 0.00 C ATOM 103 O THR A 8 6.849 -5.945 5.994 1.00 0.00 O ATOM 104 CB THR A 8 9.440 -7.093 4.191 1.00 0.00 C ATOM 105 OG1 THR A 8 9.968 -5.876 3.694 1.00 0.00 O ATOM 106 CG2 THR A 8 10.054 -8.221 3.391 1.00 0.00 C ATOM 0 H THR A 8 8.153 -6.865 2.064 1.00 0.00 H new ATOM 0 HA THR A 8 7.585 -8.013 4.604 1.00 0.00 H new ATOM 0 HB THR A 8 9.695 -7.233 5.242 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.947 -5.903 3.735 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.140 -8.172 3.467 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.706 -9.177 3.783 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.759 -8.128 2.346 1.00 0.00 H new ATOM 114 N LEU A 9 7.387 -4.756 4.140 1.00 0.00 N ATOM 115 CA LEU A 9 6.835 -3.482 4.561 1.00 0.00 C ATOM 116 C LEU A 9 5.316 -3.591 4.555 1.00 0.00 C ATOM 117 O LEU A 9 4.634 -3.125 5.469 1.00 0.00 O ATOM 118 CB LEU A 9 7.298 -2.356 3.637 1.00 0.00 C ATOM 119 CG LEU A 9 7.659 -1.048 4.342 1.00 0.00 C ATOM 120 CD1 LEU A 9 6.505 -0.572 5.211 1.00 0.00 C ATOM 121 CD2 LEU A 9 8.919 -1.222 5.176 1.00 0.00 C ATOM 0 H LEU A 9 7.811 -4.723 3.213 1.00 0.00 H new ATOM 0 HA LEU A 9 7.186 -3.244 5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.167 -2.701 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.510 -2.155 2.912 1.00 0.00 H new ATOM 0 HG LEU A 9 7.851 -0.290 3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.781 0.360 5.704 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.625 -0.406 4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.280 -1.328 5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.161 -0.281 5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.754 -1.995 5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.746 -1.515 4.529 1.00 0.00 H new ATOM 133 N ALA A 10 4.799 -4.200 3.479 1.00 0.00 N ATOM 134 CA ALA A 10 3.360 -4.370 3.288 1.00 0.00 C ATOM 135 C ALA A 10 2.724 -4.846 4.583 1.00 0.00 C ATOM 136 O ALA A 10 1.756 -4.260 5.069 1.00 0.00 O ATOM 137 CB ALA A 10 3.086 -5.395 2.200 1.00 0.00 C ATOM 0 H ALA A 10 5.366 -4.585 2.723 1.00 0.00 H new ATOM 0 HA ALA A 10 2.935 -3.410 2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.010 -5.509 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.530 -5.059 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.521 -6.353 2.485 1.00 0.00 H new ATOM 143 N ALA A 11 3.305 -5.886 5.159 1.00 0.00 N ATOM 144 CA ALA A 11 2.834 -6.418 6.424 1.00 0.00 C ATOM 145 C ALA A 11 3.081 -5.394 7.522 1.00 0.00 C ATOM 146 O ALA A 11 2.197 -5.091 8.321 1.00 0.00 O ATOM 147 CB ALA A 11 3.531 -7.731 6.746 1.00 0.00 C ATOM 0 H ALA A 11 4.107 -6.379 4.767 1.00 0.00 H new ATOM 0 HA ALA A 11 1.765 -6.618 6.354 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.164 -8.114 7.698 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.323 -8.456 5.959 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.606 -7.566 6.812 1.00 0.00 H new ATOM 153 N GLU A 12 4.311 -4.874 7.542 1.00 0.00 N ATOM 154 CA GLU A 12 4.747 -3.879 8.524 1.00 0.00 C ATOM 155 C GLU A 12 3.601 -3.013 9.043 1.00 0.00 C ATOM 156 O GLU A 12 3.351 -2.987 10.249 1.00 0.00 O ATOM 157 CB GLU A 12 5.834 -2.985 7.926 1.00 0.00 C ATOM 158 CG GLU A 12 6.714 -2.318 8.971 1.00 0.00 C ATOM 159 CD GLU A 12 8.006 -1.784 8.389 1.00 0.00 C ATOM 160 OE1 GLU A 12 7.982 -0.685 7.796 1.00 0.00 O ATOM 161 OE2 GLU A 12 9.046 -2.464 8.527 1.00 0.00 O ATOM 0 H GLU A 12 5.036 -5.133 6.873 1.00 0.00 H new ATOM 0 HA GLU A 12 5.144 -4.435 9.374 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.460 -3.582 7.263 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.364 -2.215 7.314 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.164 -1.500 9.436 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.944 -3.035 9.759 1.00 0.00 H new ATOM 168 N ARG A 13 2.901 -2.297 8.156 1.00 0.00 N ATOM 169 CA ARG A 13 1.805 -1.455 8.617 1.00 0.00 C ATOM 170 C ARG A 13 0.697 -2.295 9.217 1.00 0.00 C ATOM 171 O ARG A 13 0.195 -2.011 10.306 1.00 0.00 O ATOM 172 CB ARG A 13 1.273 -0.568 7.493 1.00 0.00 C ATOM 173 CG ARG A 13 0.909 0.837 7.950 1.00 0.00 C ATOM 174 CD ARG A 13 2.062 1.501 8.690 1.00 0.00 C ATOM 175 NE ARG A 13 2.379 2.821 8.146 1.00 0.00 N ATOM 176 CZ ARG A 13 1.801 3.951 8.549 1.00 0.00 C ATOM 177 NH1 ARG A 13 0.860 3.929 9.486 1.00 0.00 N ATOM 178 NH2 ARG A 13 2.161 5.106 8.010 1.00 0.00 N ATOM 0 H ARG A 13 3.069 -2.285 7.150 1.00 0.00 H new ATOM 0 HA ARG A 13 2.194 -0.800 9.396 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.024 -0.502 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.393 -1.039 7.055 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.634 1.442 7.086 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.035 0.794 8.600 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.807 1.596 9.746 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.944 0.864 8.631 1.00 0.00 H new ATOM 0 HE ARG A 13 3.086 2.880 7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.575 3.042 9.902 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.422 4.799 9.789 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.880 5.129 7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.719 5.972 8.318 1.00 0.00 H new ATOM 192 N GLN A 14 0.326 -3.322 8.488 1.00 0.00 N ATOM 193 CA GLN A 14 -0.732 -4.245 8.900 1.00 0.00 C ATOM 194 C GLN A 14 -2.093 -3.664 8.552 1.00 0.00 C ATOM 195 O GLN A 14 -2.550 -2.707 9.176 1.00 0.00 O ATOM 196 CB GLN A 14 -0.652 -4.543 10.403 1.00 0.00 C ATOM 197 CG GLN A 14 -0.892 -6.003 10.748 1.00 0.00 C ATOM 198 CD GLN A 14 -0.415 -6.359 12.143 1.00 0.00 C ATOM 199 OE1 GLN A 14 0.656 -5.929 12.573 1.00 0.00 O ATOM 200 NE2 GLN A 14 -1.209 -7.147 12.857 1.00 0.00 N ATOM 0 H GLN A 14 0.745 -3.551 7.587 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.594 -5.183 8.362 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.331 -4.248 10.771 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.386 -3.930 10.926 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.957 -6.222 10.665 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.380 -6.633 10.021 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.088 -7.480 12.460 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.941 -7.420 13.802 1.00 0.00 H new ATOM 209 N THR A 15 -2.728 -4.235 7.536 1.00 0.00 N ATOM 210 CA THR A 15 -4.028 -3.755 7.088 1.00 0.00 C ATOM 211 C THR A 15 -3.900 -2.357 6.489 1.00 0.00 C ATOM 212 O THR A 15 -4.898 -1.667 6.284 1.00 0.00 O ATOM 213 CB THR A 15 -5.027 -3.741 8.247 1.00 0.00 C ATOM 214 OG1 THR A 15 -4.920 -4.925 9.016 1.00 0.00 O ATOM 215 CG2 THR A 15 -6.466 -3.614 7.794 1.00 0.00 C ATOM 0 H THR A 15 -2.365 -5.029 7.008 1.00 0.00 H new ATOM 0 HA THR A 15 -4.397 -4.435 6.320 1.00 0.00 H new ATOM 0 HB THR A 15 -4.771 -2.863 8.839 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.566 -4.896 9.753 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.122 -3.610 8.664 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.592 -2.684 7.240 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.721 -4.456 7.151 1.00 0.00 H new ATOM 223 N SER A 16 -2.662 -1.943 6.208 1.00 0.00 N ATOM 224 CA SER A 16 -2.410 -0.630 5.631 1.00 0.00 C ATOM 225 C SER A 16 -1.594 -0.752 4.341 1.00 0.00 C ATOM 226 O SER A 16 -2.167 -0.964 3.274 1.00 0.00 O ATOM 227 CB SER A 16 -1.708 0.279 6.643 1.00 0.00 C ATOM 228 OG SER A 16 -2.621 1.195 7.223 1.00 0.00 O ATOM 0 H SER A 16 -1.823 -2.500 6.372 1.00 0.00 H new ATOM 0 HA SER A 16 -3.369 -0.176 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.250 -0.327 7.425 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.904 0.825 6.150 1.00 0.00 H new ATOM 0 HG SER A 16 -2.149 1.763 7.867 1.00 0.00 H new ATOM 234 N VAL A 17 -0.266 -0.600 4.417 1.00 0.00 N ATOM 235 CA VAL A 17 0.555 -0.680 3.230 1.00 0.00 C ATOM 236 C VAL A 17 0.322 -1.964 2.422 1.00 0.00 C ATOM 237 O VAL A 17 0.111 -1.875 1.226 1.00 0.00 O ATOM 238 CB VAL A 17 2.045 -0.444 3.529 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.533 -1.343 4.650 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.890 -0.627 2.276 1.00 0.00 C ATOM 0 H VAL A 17 0.246 -0.424 5.281 1.00 0.00 H new ATOM 0 HA VAL A 17 0.229 0.141 2.591 1.00 0.00 H new ATOM 0 HB VAL A 17 2.155 0.588 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.590 -1.151 4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.962 -1.138 5.555 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.399 -2.386 4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.939 -0.454 2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.767 -1.642 1.899 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.570 0.084 1.514 1.00 0.00 H new ATOM 250 N GLU A 18 0.325 -3.155 3.018 1.00 0.00 N ATOM 251 CA GLU A 18 0.063 -4.365 2.215 1.00 0.00 C ATOM 252 C GLU A 18 -1.196 -4.149 1.367 1.00 0.00 C ATOM 253 O GLU A 18 -1.169 -4.152 0.121 1.00 0.00 O ATOM 254 CB GLU A 18 -0.142 -5.585 3.120 1.00 0.00 C ATOM 255 CG GLU A 18 -0.375 -6.876 2.355 1.00 0.00 C ATOM 256 CD GLU A 18 -1.101 -7.919 3.181 1.00 0.00 C ATOM 257 OE1 GLU A 18 -2.204 -7.616 3.684 1.00 0.00 O ATOM 258 OE2 GLU A 18 -0.568 -9.039 3.326 1.00 0.00 O ATOM 0 H GLU A 18 0.497 -3.315 4.011 1.00 0.00 H new ATOM 0 HA GLU A 18 0.923 -4.548 1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.733 -5.704 3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.993 -5.402 3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.953 -6.662 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.584 -7.279 2.029 1.00 0.00 H new ATOM 265 N ARG A 19 -2.292 -3.910 2.071 1.00 0.00 N ATOM 266 CA ARG A 19 -3.564 -3.634 1.441 1.00 0.00 C ATOM 267 C ARG A 19 -3.397 -2.540 0.411 1.00 0.00 C ATOM 268 O ARG A 19 -3.875 -2.641 -0.719 1.00 0.00 O ATOM 269 CB ARG A 19 -4.613 -3.246 2.483 1.00 0.00 C ATOM 270 CG ARG A 19 -4.995 -4.385 3.414 1.00 0.00 C ATOM 271 CD ARG A 19 -6.258 -5.089 2.945 1.00 0.00 C ATOM 272 NE ARG A 19 -6.278 -6.496 3.335 1.00 0.00 N ATOM 273 CZ ARG A 19 -5.626 -7.457 2.684 1.00 0.00 C ATOM 274 NH1 ARG A 19 -4.900 -7.167 1.610 1.00 0.00 N ATOM 275 NH2 ARG A 19 -5.699 -8.711 3.108 1.00 0.00 N ATOM 0 H ARG A 19 -2.320 -3.903 3.091 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.913 -4.537 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.233 -2.414 3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.507 -2.890 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.176 -5.102 3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.146 -3.998 4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.130 -4.585 3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.334 -5.013 1.860 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.824 -6.758 4.155 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.840 -6.204 1.280 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.403 -7.908 1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.254 -8.939 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.200 -9.448 2.610 1.00 0.00 H new ATOM 289 N LEU A 20 -2.702 -1.496 0.822 1.00 0.00 N ATOM 290 CA LEU A 20 -2.441 -0.362 -0.040 1.00 0.00 C ATOM 291 C LEU A 20 -1.891 -0.836 -1.377 1.00 0.00 C ATOM 292 O LEU A 20 -2.354 -0.415 -2.419 1.00 0.00 O ATOM 293 CB LEU A 20 -1.545 0.690 0.659 1.00 0.00 C ATOM 294 CG LEU A 20 -0.023 0.650 0.416 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.319 0.798 -1.062 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.638 1.760 1.215 1.00 0.00 C ATOM 0 H LEU A 20 -2.305 -1.411 1.758 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.380 0.151 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.901 1.676 0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.710 0.602 1.733 1.00 0.00 H new ATOM 0 HG LEU A 20 0.350 -0.321 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.401 0.765 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.138 -0.016 -1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.061 1.751 -1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.715 1.737 1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.241 2.724 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.433 1.617 2.276 1.00 0.00 H new ATOM 308 N VAL A 21 -0.917 -1.714 -1.356 1.00 0.00 N ATOM 309 CA VAL A 21 -0.329 -2.229 -2.576 1.00 0.00 C ATOM 310 C VAL A 21 -1.389 -2.703 -3.559 1.00 0.00 C ATOM 311 O VAL A 21 -1.344 -2.359 -4.739 1.00 0.00 O ATOM 312 CB VAL A 21 0.630 -3.397 -2.276 1.00 0.00 C ATOM 313 CG1 VAL A 21 1.391 -3.802 -3.527 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.584 -3.033 -1.148 1.00 0.00 C ATOM 0 H VAL A 21 -0.510 -2.092 -0.500 1.00 0.00 H new ATOM 0 HA VAL A 21 0.225 -1.405 -3.026 1.00 0.00 H new ATOM 0 HB VAL A 21 0.038 -4.253 -1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.062 -4.628 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.685 -4.115 -4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.972 -2.954 -3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.252 -3.871 -0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.171 -2.160 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.013 -2.806 -0.248 1.00 0.00 H new ATOM 324 N GLN A 22 -2.327 -3.511 -3.085 1.00 0.00 N ATOM 325 CA GLN A 22 -3.372 -4.038 -3.977 1.00 0.00 C ATOM 326 C GLN A 22 -4.268 -2.948 -4.576 1.00 0.00 C ATOM 327 O GLN A 22 -4.208 -2.658 -5.783 1.00 0.00 O ATOM 328 CB GLN A 22 -4.224 -5.074 -3.242 1.00 0.00 C ATOM 329 CG GLN A 22 -4.076 -6.483 -3.791 1.00 0.00 C ATOM 330 CD GLN A 22 -4.138 -7.543 -2.708 1.00 0.00 C ATOM 331 OE1 GLN A 22 -5.220 -7.937 -2.273 1.00 0.00 O ATOM 332 NE2 GLN A 22 -2.976 -8.008 -2.268 1.00 0.00 N ATOM 0 H GLN A 22 -2.394 -3.815 -2.114 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.854 -4.509 -4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.951 -5.074 -2.187 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.271 -4.778 -3.301 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.864 -6.669 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.126 -6.565 -4.320 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.103 -7.652 -2.658 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.955 -8.722 -1.540 1.00 0.00 H new ATOM 341 N GLN A 23 -5.100 -2.354 -3.742 1.00 0.00 N ATOM 342 CA GLN A 23 -6.011 -1.314 -4.198 1.00 0.00 C ATOM 343 C GLN A 23 -5.263 -0.272 -5.026 1.00 0.00 C ATOM 344 O GLN A 23 -5.690 0.105 -6.116 1.00 0.00 O ATOM 345 CB GLN A 23 -6.697 -0.663 -2.996 1.00 0.00 C ATOM 346 CG GLN A 23 -8.191 -0.938 -2.926 1.00 0.00 C ATOM 347 CD GLN A 23 -8.501 -2.376 -2.558 1.00 0.00 C ATOM 348 OE1 GLN A 23 -8.304 -3.290 -3.357 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.990 -2.583 -1.340 1.00 0.00 N ATOM 0 H GLN A 23 -5.166 -2.571 -2.748 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.773 -1.764 -4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.226 -1.023 -2.081 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.536 0.414 -3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.645 -0.273 -2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.645 -0.707 -3.890 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.138 -1.795 -0.709 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.218 -3.530 -1.036 1.00 0.00 H new ATOM 358 N PHE A 24 -4.145 0.178 -4.487 1.00 0.00 N ATOM 359 CA PHE A 24 -3.296 1.171 -5.122 1.00 0.00 C ATOM 360 C PHE A 24 -2.950 0.789 -6.534 1.00 0.00 C ATOM 361 O PHE A 24 -3.035 1.621 -7.437 1.00 0.00 O ATOM 362 CB PHE A 24 -2.093 1.511 -4.261 1.00 0.00 C ATOM 363 CG PHE A 24 -2.565 2.379 -3.143 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.524 1.906 -2.267 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.138 3.685 -3.023 1.00 0.00 C ATOM 366 CE1 PHE A 24 -4.054 2.708 -1.301 1.00 0.00 C ATOM 367 CE2 PHE A 24 -2.655 4.495 -2.036 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.624 4.001 -1.176 1.00 0.00 C ATOM 0 H PHE A 24 -3.796 -0.140 -3.583 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.865 2.097 -5.206 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.633 0.603 -3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.334 2.026 -4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.859 0.883 -2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.396 4.074 -3.705 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.812 2.324 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.307 5.512 -1.932 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.039 4.637 -0.408 1.00 0.00 H new ATOM 378 N ALA A 25 -2.595 -0.471 -6.749 1.00 0.00 N ATOM 379 CA ALA A 25 -2.301 -0.912 -8.094 1.00 0.00 C ATOM 380 C ALA A 25 -3.411 -0.353 -8.960 1.00 0.00 C ATOM 381 O ALA A 25 -3.168 0.288 -9.981 1.00 0.00 O ATOM 382 CB ALA A 25 -2.261 -2.432 -8.177 1.00 0.00 C ATOM 0 H ALA A 25 -2.507 -1.185 -6.026 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.322 -0.563 -8.421 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.038 -2.735 -9.200 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.488 -2.813 -7.509 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.228 -2.838 -7.881 1.00 0.00 H new ATOM 388 N ASP A 26 -4.635 -0.532 -8.477 1.00 0.00 N ATOM 389 CA ASP A 26 -5.797 0.033 -9.148 1.00 0.00 C ATOM 390 C ASP A 26 -5.720 1.570 -9.078 1.00 0.00 C ATOM 391 O ASP A 26 -5.875 2.256 -10.090 1.00 0.00 O ATOM 392 CB ASP A 26 -7.095 -0.461 -8.501 1.00 0.00 C ATOM 393 CG ASP A 26 -7.028 -1.922 -8.099 1.00 0.00 C ATOM 394 OD1 ASP A 26 -6.170 -2.648 -8.644 1.00 0.00 O ATOM 395 OD2 ASP A 26 -7.832 -2.339 -7.239 1.00 0.00 O ATOM 0 H ASP A 26 -4.847 -1.060 -7.630 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.798 -0.289 -10.189 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.311 0.144 -7.621 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.921 -0.317 -9.197 1.00 0.00 H new ATOM 400 N ALA A 27 -5.466 2.096 -7.868 1.00 0.00 N ATOM 401 CA ALA A 27 -5.348 3.550 -7.633 1.00 0.00 C ATOM 402 C ALA A 27 -4.575 4.254 -8.748 1.00 0.00 C ATOM 403 O ALA A 27 -5.141 4.992 -9.554 1.00 0.00 O ATOM 404 CB ALA A 27 -4.641 3.829 -6.321 1.00 0.00 C ATOM 0 H ALA A 27 -5.337 1.532 -7.028 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.366 3.938 -7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.566 4.906 -6.170 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.207 3.386 -5.501 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.641 3.396 -6.347 1.00 0.00 H new ATOM 410 N GLY A 28 -3.261 4.028 -8.752 1.00 0.00 N ATOM 411 CA GLY A 28 -2.376 4.646 -9.728 1.00 0.00 C ATOM 412 C GLY A 28 -1.011 4.948 -9.124 1.00 0.00 C ATOM 413 O GLY A 28 -0.380 5.955 -9.446 1.00 0.00 O ATOM 0 H GLY A 28 -2.788 3.418 -8.085 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.258 3.984 -10.586 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.825 5.568 -10.097 1.00 0.00 H new ATOM 417 N ILE A 29 -0.574 4.060 -8.236 1.00 0.00 N ATOM 418 CA ILE A 29 0.705 4.176 -7.540 1.00 0.00 C ATOM 419 C ILE A 29 1.513 2.897 -7.751 1.00 0.00 C ATOM 420 O ILE A 29 1.046 1.985 -8.433 1.00 0.00 O ATOM 421 CB ILE A 29 0.505 4.439 -6.027 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.549 5.525 -5.813 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.812 4.848 -5.366 1.00 0.00 C ATOM 424 CD1 ILE A 29 -1.968 5.018 -5.906 1.00 0.00 C ATOM 0 H ILE A 29 -1.104 3.229 -7.976 1.00 0.00 H new ATOM 0 HA ILE A 29 1.247 5.027 -7.953 1.00 0.00 H new ATOM 0 HB ILE A 29 0.163 3.512 -5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.398 5.978 -4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.404 6.311 -6.554 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.642 5.026 -4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.546 4.051 -5.487 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.186 5.760 -5.832 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.661 5.844 -5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.138 4.591 -6.894 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.131 4.253 -5.147 1.00 0.00 H new ATOM 436 N ARG A 30 2.731 2.829 -7.218 1.00 0.00 N ATOM 437 CA ARG A 30 3.554 1.643 -7.406 1.00 0.00 C ATOM 438 C ARG A 30 2.964 0.470 -6.633 1.00 0.00 C ATOM 439 O ARG A 30 2.752 0.555 -5.424 1.00 0.00 O ATOM 440 CB ARG A 30 4.991 1.912 -6.954 1.00 0.00 C ATOM 441 CG ARG A 30 5.866 2.511 -8.043 1.00 0.00 C ATOM 442 CD ARG A 30 5.465 3.943 -8.357 1.00 0.00 C ATOM 443 NE ARG A 30 5.997 4.392 -9.642 1.00 0.00 N ATOM 444 CZ ARG A 30 5.666 5.544 -10.218 1.00 0.00 C ATOM 445 NH1 ARG A 30 4.808 6.368 -9.628 1.00 0.00 N ATOM 446 NH2 ARG A 30 6.194 5.875 -11.389 1.00 0.00 N ATOM 0 H ARG A 30 3.162 3.568 -6.663 1.00 0.00 H new ATOM 0 HA ARG A 30 3.569 1.392 -8.467 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.974 2.588 -6.099 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.437 0.978 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.909 2.485 -7.728 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.791 1.905 -8.946 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.378 4.021 -8.368 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.824 4.602 -7.566 1.00 0.00 H new ATOM 0 HE ARG A 30 6.661 3.787 -10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.399 6.119 -8.728 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.558 7.250 -10.075 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.853 5.246 -11.847 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.940 6.758 -11.831 1.00 0.00 H new ATOM 460 N LYS A 31 2.713 -0.614 -7.359 1.00 0.00 N ATOM 461 CA LYS A 31 2.131 -1.835 -6.807 1.00 0.00 C ATOM 462 C LYS A 31 3.014 -3.045 -7.099 1.00 0.00 C ATOM 463 O LYS A 31 3.322 -3.344 -8.251 1.00 0.00 O ATOM 464 CB LYS A 31 0.746 -2.064 -7.410 1.00 0.00 C ATOM 465 CG LYS A 31 0.762 -2.247 -8.923 1.00 0.00 C ATOM 466 CD LYS A 31 0.675 -0.915 -9.652 1.00 0.00 C ATOM 467 CE LYS A 31 1.841 -0.723 -10.609 1.00 0.00 C ATOM 468 NZ LYS A 31 2.133 0.717 -10.850 1.00 0.00 N ATOM 0 H LYS A 31 2.910 -0.672 -8.358 1.00 0.00 H new ATOM 0 HA LYS A 31 2.052 -1.715 -5.726 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.300 -2.946 -6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.106 -1.217 -7.162 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.675 -2.764 -9.217 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.073 -2.881 -9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.263 -0.863 -10.205 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.662 -0.102 -8.926 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.728 -1.210 -10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.616 -1.211 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.158 0.849 -10.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.645 1.030 -11.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.800 1.279 -10.041 1.00 0.00 H new ATOM 482 N SER A 32 3.403 -3.754 -6.054 1.00 0.00 N ATOM 483 CA SER A 32 4.241 -4.924 -6.205 1.00 0.00 C ATOM 484 C SER A 32 3.949 -5.971 -5.138 1.00 0.00 C ATOM 485 O SER A 32 3.135 -5.767 -4.239 1.00 0.00 O ATOM 486 CB SER A 32 5.713 -4.522 -6.147 1.00 0.00 C ATOM 487 OG SER A 32 6.268 -4.427 -7.447 1.00 0.00 O ATOM 0 H SER A 32 3.150 -3.537 -5.090 1.00 0.00 H new ATOM 0 HA SER A 32 4.019 -5.367 -7.176 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.812 -3.565 -5.635 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.270 -5.254 -5.563 1.00 0.00 H new ATOM 0 HG SER A 32 6.864 -3.650 -7.492 1.00 0.00 H new ATOM 493 N ALA A 33 4.649 -7.084 -5.253 1.00 0.00 N ATOM 494 CA ALA A 33 4.558 -8.183 -4.308 1.00 0.00 C ATOM 495 C ALA A 33 5.984 -8.520 -3.920 1.00 0.00 C ATOM 496 O ALA A 33 6.626 -9.348 -4.567 1.00 0.00 O ATOM 497 CB ALA A 33 3.855 -9.384 -4.923 1.00 0.00 C ATOM 0 H ALA A 33 5.306 -7.253 -6.015 1.00 0.00 H new ATOM 0 HA ALA A 33 3.967 -7.905 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.803 -10.190 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.846 -9.101 -5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.412 -9.723 -5.797 1.00 0.00 H new ATOM 503 N ASP A 34 6.518 -7.807 -2.923 1.00 0.00 N ATOM 504 CA ASP A 34 7.920 -7.986 -2.545 1.00 0.00 C ATOM 505 C ASP A 34 8.764 -7.224 -3.558 1.00 0.00 C ATOM 506 O ASP A 34 9.493 -7.817 -4.354 1.00 0.00 O ATOM 507 CB ASP A 34 8.315 -9.472 -2.523 1.00 0.00 C ATOM 508 CG ASP A 34 9.085 -9.852 -1.272 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.094 -9.053 -0.312 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.681 -10.949 -1.254 1.00 0.00 O ATOM 0 H ASP A 34 6.011 -7.114 -2.373 1.00 0.00 H new ATOM 0 HA ASP A 34 8.083 -7.605 -1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.416 -10.084 -2.592 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.921 -9.696 -3.401 1.00 0.00 H new ATOM 515 N ASP A 35 8.633 -5.898 -3.540 1.00 0.00 N ATOM 516 CA ASP A 35 9.361 -5.047 -4.481 1.00 0.00 C ATOM 517 C ASP A 35 9.154 -3.560 -4.160 1.00 0.00 C ATOM 518 O ASP A 35 9.456 -3.141 -3.045 1.00 0.00 O ATOM 519 CB ASP A 35 8.949 -5.370 -5.921 1.00 0.00 C ATOM 520 CG ASP A 35 10.020 -4.995 -6.926 1.00 0.00 C ATOM 521 OD1 ASP A 35 10.584 -3.887 -6.807 1.00 0.00 O ATOM 522 OD2 ASP A 35 10.295 -5.809 -7.833 1.00 0.00 O ATOM 0 H ASP A 35 8.033 -5.392 -2.888 1.00 0.00 H new ATOM 0 HA ASP A 35 10.426 -5.255 -4.378 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.733 -6.435 -6.004 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.028 -4.839 -6.160 1.00 0.00 H new ATOM 527 N SER A 36 8.661 -2.741 -5.105 1.00 0.00 N ATOM 528 CA SER A 36 8.489 -1.311 -4.816 1.00 0.00 C ATOM 529 C SER A 36 7.058 -0.779 -5.015 1.00 0.00 C ATOM 530 O SER A 36 6.480 -0.847 -6.099 1.00 0.00 O ATOM 531 CB SER A 36 9.464 -0.487 -5.656 1.00 0.00 C ATOM 532 OG SER A 36 9.711 -1.106 -6.907 1.00 0.00 O ATOM 0 H SER A 36 8.384 -3.032 -6.042 1.00 0.00 H new ATOM 0 HA SER A 36 8.701 -1.203 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.057 0.512 -5.815 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.403 -0.366 -5.115 1.00 0.00 H new ATOM 0 HG SER A 36 10.133 -1.978 -6.763 1.00 0.00 H new ATOM 538 N VAL A 37 6.548 -0.212 -3.924 1.00 0.00 N ATOM 539 CA VAL A 37 5.232 0.404 -3.817 1.00 0.00 C ATOM 540 C VAL A 37 5.336 1.600 -2.857 1.00 0.00 C ATOM 541 O VAL A 37 6.395 1.824 -2.274 1.00 0.00 O ATOM 542 CB VAL A 37 4.244 -0.634 -3.262 1.00 0.00 C ATOM 543 CG1 VAL A 37 2.963 -0.015 -2.712 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.930 -1.660 -4.323 1.00 0.00 C ATOM 0 H VAL A 37 7.069 -0.169 -3.048 1.00 0.00 H new ATOM 0 HA VAL A 37 4.882 0.746 -4.791 1.00 0.00 H new ATOM 0 HB VAL A 37 4.731 -1.117 -2.415 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.310 -0.803 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.209 0.670 -1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.453 0.531 -3.506 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.229 -2.393 -3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.485 -1.166 -5.187 1.00 0.00 H new ATOM 0 HG23 VAL A 37 4.848 -2.163 -4.626 1.00 0.00 H new ATOM 554 N SER A 38 4.264 2.367 -2.676 1.00 0.00 N ATOM 555 CA SER A 38 4.310 3.494 -1.756 1.00 0.00 C ATOM 556 C SER A 38 3.749 3.077 -0.393 1.00 0.00 C ATOM 557 O SER A 38 2.625 2.604 -0.310 1.00 0.00 O ATOM 558 CB SER A 38 3.507 4.672 -2.312 1.00 0.00 C ATOM 559 OG SER A 38 2.139 4.331 -2.466 1.00 0.00 O ATOM 0 H SER A 38 3.369 2.231 -3.146 1.00 0.00 H new ATOM 0 HA SER A 38 5.348 3.805 -1.637 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.599 5.527 -1.642 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.920 4.975 -3.274 1.00 0.00 H new ATOM 0 HG SER A 38 1.929 3.559 -1.900 1.00 0.00 H new ATOM 565 N ALA A 39 4.532 3.252 0.674 1.00 0.00 N ATOM 566 CA ALA A 39 4.098 2.893 2.015 1.00 0.00 C ATOM 567 C ALA A 39 3.359 4.055 2.659 1.00 0.00 C ATOM 568 O ALA A 39 3.556 5.210 2.282 1.00 0.00 O ATOM 569 CB ALA A 39 5.288 2.482 2.867 1.00 0.00 C ATOM 0 H ALA A 39 5.473 3.642 0.629 1.00 0.00 H new ATOM 0 HA ALA A 39 3.417 2.045 1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.945 2.217 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.781 1.623 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.992 3.312 2.933 1.00 0.00 H new ATOM 575 N GLN A 40 2.488 3.746 3.612 1.00 0.00 N ATOM 576 CA GLN A 40 1.699 4.773 4.283 1.00 0.00 C ATOM 577 C GLN A 40 0.641 5.323 3.340 1.00 0.00 C ATOM 578 O GLN A 40 -0.115 6.226 3.699 1.00 0.00 O ATOM 579 CB GLN A 40 2.592 5.908 4.793 1.00 0.00 C ATOM 580 CG GLN A 40 1.896 6.835 5.775 1.00 0.00 C ATOM 581 CD GLN A 40 1.444 8.133 5.134 1.00 0.00 C ATOM 582 OE1 GLN A 40 0.251 8.356 4.931 1.00 0.00 O ATOM 583 NE2 GLN A 40 2.398 8.997 4.813 1.00 0.00 N ATOM 0 H GLN A 40 2.310 2.796 3.937 1.00 0.00 H new ATOM 0 HA GLN A 40 1.207 4.315 5.141 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.472 5.479 5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 40 2.945 6.492 3.943 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.032 6.324 6.201 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.573 7.058 6.600 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.375 8.771 5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.155 9.888 4.380 1.00 0.00 H new ATOM 592 N GLU A 41 0.577 4.763 2.134 1.00 0.00 N ATOM 593 CA GLU A 41 -0.403 5.193 1.162 1.00 0.00 C ATOM 594 C GLU A 41 -1.794 4.759 1.594 1.00 0.00 C ATOM 595 O GLU A 41 -2.788 5.249 1.063 1.00 0.00 O ATOM 596 CB GLU A 41 -0.063 4.663 -0.232 1.00 0.00 C ATOM 597 CG GLU A 41 -0.002 5.753 -1.288 1.00 0.00 C ATOM 598 CD GLU A 41 1.272 6.572 -1.207 1.00 0.00 C ATOM 599 OE1 GLU A 41 1.911 6.571 -0.134 1.00 0.00 O ATOM 600 OE2 GLU A 41 1.630 7.215 -2.217 1.00 0.00 O ATOM 0 H GLU A 41 1.193 4.015 1.815 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.385 6.282 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.897 4.149 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.809 3.924 -0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.077 5.300 -2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.862 6.413 -1.174 1.00 0.00 H new ATOM 607 N LYS A 42 -1.861 3.849 2.580 1.00 0.00 N ATOM 608 CA LYS A 42 -3.144 3.365 3.103 1.00 0.00 C ATOM 609 C LYS A 42 -4.219 4.460 3.073 1.00 0.00 C ATOM 610 O LYS A 42 -5.391 4.179 2.822 1.00 0.00 O ATOM 611 CB LYS A 42 -2.967 2.847 4.534 1.00 0.00 C ATOM 612 CG LYS A 42 -4.277 2.515 5.235 1.00 0.00 C ATOM 613 CD LYS A 42 -4.597 3.522 6.331 1.00 0.00 C ATOM 614 CE LYS A 42 -5.507 2.923 7.390 1.00 0.00 C ATOM 615 NZ LYS A 42 -6.564 3.878 7.822 1.00 0.00 N ATOM 0 H LYS A 42 -1.043 3.436 3.028 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.478 2.551 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.341 1.955 4.512 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.433 3.597 5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.087 2.500 4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.217 1.515 5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.671 3.862 6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.075 4.398 5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.973 2.019 6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.912 2.626 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.163 3.430 8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.120 4.730 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.149 4.142 7.004 1.00 0.00 H new ATOM 629 N GLN A 43 -3.810 5.709 3.322 1.00 0.00 N ATOM 630 CA GLN A 43 -4.739 6.844 3.312 1.00 0.00 C ATOM 631 C GLN A 43 -5.664 6.772 2.100 1.00 0.00 C ATOM 632 O GLN A 43 -6.880 6.925 2.222 1.00 0.00 O ATOM 633 CB GLN A 43 -3.964 8.163 3.299 1.00 0.00 C ATOM 634 CG GLN A 43 -3.284 8.484 4.621 1.00 0.00 C ATOM 635 CD GLN A 43 -4.022 9.546 5.413 1.00 0.00 C ATOM 636 OE1 GLN A 43 -5.038 9.269 6.051 1.00 0.00 O ATOM 637 NE2 GLN A 43 -3.512 10.772 5.376 1.00 0.00 N ATOM 0 H GLN A 43 -2.844 5.959 3.532 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.346 6.797 4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.210 8.124 2.513 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.647 8.974 3.045 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.212 7.575 5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.265 8.821 4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.668 10.957 4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.965 11.528 5.889 1.00 0.00 H new ATOM 646 N THR A 44 -5.079 6.497 0.940 1.00 0.00 N ATOM 647 CA THR A 44 -5.829 6.354 -0.293 1.00 0.00 C ATOM 648 C THR A 44 -6.652 5.067 -0.243 1.00 0.00 C ATOM 649 O THR A 44 -7.785 5.040 -0.700 1.00 0.00 O ATOM 650 CB THR A 44 -4.957 6.454 -1.548 1.00 0.00 C ATOM 651 OG1 THR A 44 -3.667 6.949 -1.231 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.544 7.372 -2.598 1.00 0.00 C ATOM 0 H THR A 44 -4.073 6.368 0.832 1.00 0.00 H new ATOM 0 HA THR A 44 -6.512 7.199 -0.372 1.00 0.00 H new ATOM 0 HB THR A 44 -4.903 5.440 -1.945 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.124 6.227 -0.851 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.883 7.404 -3.464 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.522 6.999 -2.901 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.650 8.375 -2.186 1.00 0.00 H new ATOM 660 N LEU A 45 -6.069 3.983 0.287 1.00 0.00 N ATOM 661 CA LEU A 45 -6.772 2.697 0.365 1.00 0.00 C ATOM 662 C LEU A 45 -8.187 2.939 0.858 1.00 0.00 C ATOM 663 O LEU A 45 -9.153 2.515 0.223 1.00 0.00 O ATOM 664 CB LEU A 45 -6.048 1.762 1.337 1.00 0.00 C ATOM 665 CG LEU A 45 -6.329 0.270 1.155 1.00 0.00 C ATOM 666 CD1 LEU A 45 -5.841 -0.501 2.368 1.00 0.00 C ATOM 667 CD2 LEU A 45 -7.812 0.016 0.926 1.00 0.00 C ATOM 0 H LEU A 45 -5.122 3.971 0.665 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.793 2.235 -0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.975 1.926 1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.321 2.043 2.354 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.790 -0.076 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.045 -1.563 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.768 -0.350 2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.359 -0.144 3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.983 -1.053 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.379 0.375 1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.137 0.544 0.029 1.00 0.00 H new ATOM 679 N ILE A 46 -8.309 3.691 1.943 1.00 0.00 N ATOM 680 CA ILE A 46 -9.616 4.064 2.449 1.00 0.00 C ATOM 681 C ILE A 46 -10.407 4.644 1.280 1.00 0.00 C ATOM 682 O ILE A 46 -11.566 4.301 1.047 1.00 0.00 O ATOM 683 CB ILE A 46 -9.523 5.075 3.625 1.00 0.00 C ATOM 684 CG1 ILE A 46 -10.510 4.689 4.727 1.00 0.00 C ATOM 685 CG2 ILE A 46 -9.775 6.508 3.167 1.00 0.00 C ATOM 686 CD1 ILE A 46 -10.223 5.354 6.056 1.00 0.00 C ATOM 0 H ILE A 46 -7.523 4.051 2.484 1.00 0.00 H new ATOM 0 HA ILE A 46 -10.118 3.186 2.855 1.00 0.00 H new ATOM 0 HB ILE A 46 -8.507 5.033 4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.519 4.952 4.409 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.490 3.607 4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -9.700 7.181 4.021 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -9.033 6.787 2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -10.772 6.581 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.963 5.034 6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.227 5.071 6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.272 6.437 5.939 1.00 0.00 H new ATOM 698 N ASP A 47 -9.730 5.527 0.541 1.00 0.00 N ATOM 699 CA ASP A 47 -10.297 6.182 -0.627 1.00 0.00 C ATOM 700 C ASP A 47 -10.952 5.169 -1.566 1.00 0.00 C ATOM 701 O ASP A 47 -12.096 5.352 -1.987 1.00 0.00 O ATOM 702 CB ASP A 47 -9.226 6.973 -1.383 1.00 0.00 C ATOM 703 CG ASP A 47 -9.778 8.235 -2.014 1.00 0.00 C ATOM 704 OD1 ASP A 47 -10.106 9.180 -1.266 1.00 0.00 O ATOM 705 OD2 ASP A 47 -9.885 8.280 -3.258 1.00 0.00 O ATOM 0 H ASP A 47 -8.769 5.805 0.742 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.063 6.873 -0.274 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.420 7.235 -0.697 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.792 6.342 -2.159 1.00 0.00 H new ATOM 710 N HIS A 48 -10.228 4.095 -1.884 1.00 0.00 N ATOM 711 CA HIS A 48 -10.746 3.051 -2.765 1.00 0.00 C ATOM 712 C HIS A 48 -12.135 2.627 -2.304 1.00 0.00 C ATOM 713 O HIS A 48 -13.075 2.558 -3.096 1.00 0.00 O ATOM 714 CB HIS A 48 -9.826 1.824 -2.758 1.00 0.00 C ATOM 715 CG HIS A 48 -8.504 2.017 -3.442 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.449 2.698 -2.869 1.00 0.00 N ATOM 717 CD2 HIS A 48 -8.046 1.566 -4.637 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.405 2.649 -3.679 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.748 1.976 -4.756 1.00 0.00 N ATOM 0 H HIS A 48 -9.281 3.927 -1.544 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.794 3.455 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.643 1.532 -1.724 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.348 0.995 -3.236 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.604 0.990 -5.360 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.436 3.087 -3.489 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.141 1.790 -5.554 1.00 0.00 H new ATOM 728 N LEU A 49 -12.249 2.344 -1.009 1.00 0.00 N ATOM 729 CA LEU A 49 -13.514 1.922 -0.420 1.00 0.00 C ATOM 730 C LEU A 49 -14.635 2.897 -0.765 1.00 0.00 C ATOM 731 O LEU A 49 -15.576 2.549 -1.479 1.00 0.00 O ATOM 732 CB LEU A 49 -13.377 1.801 1.100 1.00 0.00 C ATOM 733 CG LEU A 49 -14.353 0.827 1.763 1.00 0.00 C ATOM 734 CD1 LEU A 49 -14.032 -0.604 1.364 1.00 0.00 C ATOM 735 CD2 LEU A 49 -14.313 0.983 3.275 1.00 0.00 C ATOM 0 H LEU A 49 -11.476 2.400 -0.346 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.769 0.947 -0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.360 1.488 1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -13.516 2.788 1.542 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.361 1.060 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.736 -1.283 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.111 -0.706 0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.018 -0.851 1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.013 0.283 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.305 0.776 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -14.592 2.002 3.543 1.00 0.00 H new ATOM 747 N ASN A 50 -14.531 4.119 -0.252 1.00 0.00 N ATOM 748 CA ASN A 50 -15.537 5.144 -0.505 1.00 0.00 C ATOM 749 C ASN A 50 -15.635 5.454 -1.995 1.00 0.00 C ATOM 750 O ASN A 50 -16.605 4.995 -2.633 1.00 0.00 O ATOM 751 CB ASN A 50 -15.206 6.417 0.273 1.00 0.00 C ATOM 752 CG ASN A 50 -15.774 6.400 1.678 1.00 0.00 C ATOM 753 OD1 ASN A 50 -16.397 5.424 2.098 1.00 0.00 O ATOM 754 ND2 ASN A 50 -15.562 7.485 2.416 1.00 0.00 N ATOM 755 OXT ASN A 50 -14.740 6.156 -2.512 1.00 0.00 O ATOM 0 H ASN A 50 -13.760 4.423 0.342 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.501 4.762 -0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.124 6.538 0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.599 7.280 -0.264 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -15.921 7.531 3.370 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.040 8.271 2.029 1.00 0.00 H new