USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.682 K(o=1.7,f=-3.2!) USER MOD Set 1.2: A 27 THR OG1 : rot -71:sc= 1.05 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -159:sc= 2.23 (180deg=-0.0233) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.875 K(o=3.1,f=-1.4) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.968 X(o=2,f=2.2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.144 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.851 USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.00849 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= 0.0102 K(o=0.01,f=-0.54) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 1.21 (180deg=0.364) USER MOD Single : A 20 GLN : amide:sc= 0.0801 X(o=0.08,f=0) USER MOD Single : A 21 THR OG1 : rot -74:sc= 0.0484 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -105:sc= 0.067 USER MOD Single : A 29 SER OG : rot 17:sc= 0.716 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.159 29.937 24.905 1.00 0.00 N ATOM 2 CA CYS A 1 43.551 28.518 25.065 1.00 0.00 C ATOM 3 C CYS A 1 44.887 28.456 25.797 1.00 0.00 C ATOM 4 O CYS A 1 45.819 29.139 25.378 1.00 0.00 O ATOM 5 CB CYS A 1 43.633 27.774 23.734 1.00 0.00 C ATOM 6 SG CYS A 1 44.470 26.156 23.789 1.00 0.00 S ATOM 0 H1 CYS A 1 42.697 30.068 23.982 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.499 30.202 25.664 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.006 30.539 24.956 1.00 0.00 H new ATOM 0 HA CYS A 1 42.777 28.017 25.646 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.621 27.627 23.357 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.152 28.408 23.015 1.00 0.00 H new ATOM 11 N SER A 2 44.997 27.677 26.879 1.00 0.00 N ATOM 12 CA SER A 2 46.209 27.583 27.716 1.00 0.00 C ATOM 13 C SER A 2 47.106 26.362 27.493 1.00 0.00 C ATOM 14 O SER A 2 48.294 26.417 27.759 1.00 0.00 O ATOM 15 CB SER A 2 45.792 27.618 29.198 1.00 0.00 C ATOM 16 OG SER A 2 44.950 28.732 29.437 1.00 0.00 O ATOM 0 H SER A 2 44.236 27.082 27.207 1.00 0.00 H new ATOM 0 HA SER A 2 46.817 28.437 27.416 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.273 26.696 29.460 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.677 27.677 29.832 1.00 0.00 H new ATOM 0 HG SER A 2 44.687 28.747 30.381 1.00 0.00 H new ATOM 22 N ASN A 3 46.565 25.251 27.006 1.00 0.00 N ATOM 23 CA ASN A 3 47.314 24.016 26.670 1.00 0.00 C ATOM 24 C ASN A 3 46.550 23.274 25.562 1.00 0.00 C ATOM 25 O ASN A 3 45.490 22.712 25.839 1.00 0.00 O ATOM 26 CB ASN A 3 47.485 23.144 27.935 1.00 0.00 C ATOM 27 CG ASN A 3 48.162 21.827 27.595 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.278 21.782 27.100 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.513 20.714 27.818 1.00 0.00 N ATOM 0 H ASN A 3 45.565 25.168 26.824 1.00 0.00 H new ATOM 0 HA ASN A 3 48.313 24.256 26.307 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.077 23.682 28.676 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.511 22.952 28.384 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.939 19.819 27.579 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.581 20.741 28.231 1.00 0.00 H new ATOM 36 N LEU A 4 47.078 23.268 24.333 1.00 0.00 N ATOM 37 CA LEU A 4 46.441 22.667 23.149 1.00 0.00 C ATOM 38 C LEU A 4 45.766 21.305 23.366 1.00 0.00 C ATOM 39 O LEU A 4 44.587 21.182 23.047 1.00 0.00 O ATOM 40 CB LEU A 4 47.427 22.656 21.970 1.00 0.00 C ATOM 41 CG LEU A 4 46.760 22.407 20.597 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.824 23.553 20.186 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.835 22.279 19.516 1.00 0.00 C ATOM 0 H LEU A 4 47.983 23.691 24.126 1.00 0.00 H new ATOM 0 HA LEU A 4 45.596 23.314 22.912 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.953 23.610 21.940 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.177 21.884 22.144 1.00 0.00 H new ATOM 0 HG LEU A 4 46.177 21.491 20.693 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.381 23.330 19.215 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.034 23.662 20.929 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.392 24.481 20.121 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.361 22.104 18.550 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.418 23.199 19.472 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.493 21.443 19.754 1.00 0.00 H new ATOM 55 N SER A 5 46.442 20.322 23.966 1.00 0.00 N ATOM 56 CA SER A 5 45.831 18.998 24.240 1.00 0.00 C ATOM 57 C SER A 5 44.593 19.110 25.143 1.00 0.00 C ATOM 58 O SER A 5 43.550 18.551 24.821 1.00 0.00 O ATOM 59 CB SER A 5 46.858 17.999 24.778 1.00 0.00 C ATOM 60 OG SER A 5 47.628 18.509 25.855 1.00 0.00 O ATOM 0 H SER A 5 47.410 20.407 24.275 1.00 0.00 H new ATOM 0 HA SER A 5 45.481 18.603 23.286 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.340 17.098 25.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.527 17.706 23.969 1.00 0.00 H new ATOM 0 HG SER A 5 48.263 17.826 26.155 1.00 0.00 H new ATOM 66 N THR A 6 44.661 19.877 26.233 1.00 0.00 N ATOM 67 CA THR A 6 43.509 20.091 27.135 1.00 0.00 C ATOM 68 C THR A 6 42.417 20.897 26.409 1.00 0.00 C ATOM 69 O THR A 6 41.241 20.611 26.601 1.00 0.00 O ATOM 70 CB THR A 6 43.907 20.799 28.444 1.00 0.00 C ATOM 71 OG1 THR A 6 45.021 20.162 29.044 1.00 0.00 O ATOM 72 CG2 THR A 6 42.783 20.800 29.486 1.00 0.00 C ATOM 0 H THR A 6 45.507 20.368 26.521 1.00 0.00 H new ATOM 0 HA THR A 6 43.125 19.108 27.407 1.00 0.00 H new ATOM 0 HB THR A 6 44.139 21.825 28.158 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.258 20.629 29.873 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.122 21.312 30.386 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.912 21.315 29.081 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.514 19.773 29.733 1.00 0.00 H new ATOM 80 N CYS A 7 42.782 21.884 25.585 1.00 0.00 N ATOM 81 CA CYS A 7 41.826 22.675 24.801 1.00 0.00 C ATOM 82 C CYS A 7 41.040 21.754 23.844 1.00 0.00 C ATOM 83 O CYS A 7 39.813 21.862 23.779 1.00 0.00 O ATOM 84 CB CYS A 7 42.541 23.803 24.049 1.00 0.00 C ATOM 85 SG CYS A 7 43.397 25.015 25.096 1.00 0.00 S ATOM 0 H CYS A 7 43.754 22.159 25.442 1.00 0.00 H new ATOM 0 HA CYS A 7 41.112 23.144 25.478 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.267 23.360 23.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.809 24.330 23.436 1.00 0.00 H new ATOM 90 N VAL A 8 41.731 20.861 23.114 1.00 0.00 N ATOM 91 CA VAL A 8 41.101 19.895 22.187 1.00 0.00 C ATOM 92 C VAL A 8 40.189 18.953 22.977 1.00 0.00 C ATOM 93 O VAL A 8 39.071 18.725 22.544 1.00 0.00 O ATOM 94 CB VAL A 8 42.155 19.146 21.356 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.557 17.989 20.543 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.818 20.102 20.345 1.00 0.00 C ATOM 0 H VAL A 8 42.748 20.786 23.148 1.00 0.00 H new ATOM 0 HA VAL A 8 40.484 20.433 21.467 1.00 0.00 H new ATOM 0 HB VAL A 8 42.874 18.752 22.074 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.347 17.496 19.976 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.094 17.271 21.219 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.805 18.378 19.856 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.562 19.558 19.764 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.059 20.507 19.675 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.302 20.919 20.880 1.00 0.00 H new ATOM 106 N LEU A 9 40.626 18.466 24.153 1.00 0.00 N ATOM 107 CA LEU A 9 39.814 17.588 25.028 1.00 0.00 C ATOM 108 C LEU A 9 38.553 18.353 25.509 1.00 0.00 C ATOM 109 O LEU A 9 37.441 17.811 25.448 1.00 0.00 O ATOM 110 CB LEU A 9 40.639 17.058 26.191 1.00 0.00 C ATOM 111 CG LEU A 9 41.536 15.887 25.786 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.592 15.641 26.860 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.740 14.590 25.619 1.00 0.00 C ATOM 0 H LEU A 9 41.553 18.668 24.527 1.00 0.00 H new ATOM 0 HA LEU A 9 39.487 16.719 24.457 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.256 17.863 26.591 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.971 16.740 26.991 1.00 0.00 H new ATOM 0 HG LEU A 9 41.995 16.156 24.835 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.226 14.805 26.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.203 16.535 26.981 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.102 15.406 27.805 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.415 13.784 25.331 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.254 14.338 26.561 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.984 14.724 24.845 1.00 0.00 H new ATOM 125 N GLY A 10 38.704 19.644 25.853 1.00 0.00 N ATOM 126 CA GLY A 10 37.586 20.502 26.295 1.00 0.00 C ATOM 127 C GLY A 10 36.618 20.676 25.111 1.00 0.00 C ATOM 128 O GLY A 10 35.410 20.577 25.311 1.00 0.00 O ATOM 0 H GLY A 10 39.604 20.124 25.833 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.072 20.050 27.143 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.958 21.471 26.627 1.00 0.00 H new ATOM 132 N LYS A 11 37.150 20.877 23.890 1.00 0.00 N ATOM 133 CA LYS A 11 36.353 21.006 22.672 1.00 0.00 C ATOM 134 C LYS A 11 35.598 19.692 22.416 1.00 0.00 C ATOM 135 O LYS A 11 34.405 19.766 22.137 1.00 0.00 O ATOM 136 CB LYS A 11 37.217 21.412 21.460 1.00 0.00 C ATOM 137 CG LYS A 11 36.947 22.863 21.039 1.00 0.00 C ATOM 138 CD LYS A 11 35.543 23.031 20.432 1.00 0.00 C ATOM 139 CE LYS A 11 35.292 24.457 19.931 1.00 0.00 C ATOM 140 NZ LYS A 11 33.870 24.621 19.563 1.00 0.00 N ATOM 0 H LYS A 11 38.154 20.954 23.728 1.00 0.00 H new ATOM 0 HA LYS A 11 35.628 21.808 22.812 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.272 21.294 21.708 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.009 20.745 20.624 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.049 23.517 21.905 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.697 23.176 20.312 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.421 22.331 19.605 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.793 22.774 21.180 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.561 25.176 20.705 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.926 24.665 19.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.770 25.427 18.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.530 23.756 19.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.308 24.796 20.420 1.00 0.00 H new ATOM 154 N LEU A 12 36.241 18.517 22.546 1.00 0.00 N ATOM 155 CA LEU A 12 35.601 17.212 22.378 1.00 0.00 C ATOM 156 C LEU A 12 34.417 17.117 23.351 1.00 0.00 C ATOM 157 O LEU A 12 33.320 16.773 22.920 1.00 0.00 O ATOM 158 CB LEU A 12 36.635 16.074 22.568 1.00 0.00 C ATOM 159 CG LEU A 12 37.568 15.885 21.359 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.799 15.075 21.760 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.872 15.137 20.221 1.00 0.00 C ATOM 0 H LEU A 12 37.233 18.453 22.774 1.00 0.00 H new ATOM 0 HA LEU A 12 35.213 17.101 21.365 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.237 16.284 23.452 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.105 15.140 22.758 1.00 0.00 H new ATOM 0 HG LEU A 12 37.852 16.882 21.021 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.450 14.949 20.895 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.340 15.600 22.547 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.488 14.096 22.125 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.562 15.023 19.385 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.559 14.153 20.570 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.998 15.701 19.895 1.00 0.00 H new ATOM 173 N SER A 13 34.581 17.518 24.619 1.00 0.00 N ATOM 174 CA SER A 13 33.494 17.530 25.602 1.00 0.00 C ATOM 175 C SER A 13 32.384 18.512 25.220 1.00 0.00 C ATOM 176 O SER A 13 31.206 18.198 25.365 1.00 0.00 O ATOM 177 CB SER A 13 34.021 17.864 27.029 1.00 0.00 C ATOM 178 OG SER A 13 34.896 16.848 27.512 1.00 0.00 O ATOM 0 H SER A 13 35.473 17.843 24.991 1.00 0.00 H new ATOM 0 HA SER A 13 33.073 16.524 25.607 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.546 18.819 27.010 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.179 17.976 27.712 1.00 0.00 H new ATOM 0 HG SER A 13 35.211 17.087 28.409 1.00 0.00 H new ATOM 184 N GLN A 14 32.729 19.694 24.690 1.00 0.00 N ATOM 185 CA GLN A 14 31.775 20.712 24.224 1.00 0.00 C ATOM 186 C GLN A 14 30.936 20.199 23.062 1.00 0.00 C ATOM 187 O GLN A 14 29.708 20.272 23.096 1.00 0.00 O ATOM 188 CB GLN A 14 32.520 22.022 23.856 1.00 0.00 C ATOM 189 CG GLN A 14 31.563 23.155 23.457 1.00 0.00 C ATOM 190 CD GLN A 14 32.314 24.448 23.164 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.415 24.902 22.026 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.841 25.113 24.172 1.00 0.00 N ATOM 0 H GLN A 14 33.702 19.976 24.570 1.00 0.00 H new ATOM 0 HA GLN A 14 31.086 20.932 25.039 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.123 22.343 24.705 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.207 21.826 23.033 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.993 22.857 22.577 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.845 23.325 24.259 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.764 24.747 25.121 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.326 25.994 24.004 1.00 0.00 H new ATOM 201 N GLU A 15 31.569 19.664 22.016 1.00 0.00 N ATOM 202 CA GLU A 15 30.866 19.088 20.866 1.00 0.00 C ATOM 203 C GLU A 15 30.026 17.867 21.318 1.00 0.00 C ATOM 204 O GLU A 15 28.871 17.739 20.902 1.00 0.00 O ATOM 205 CB GLU A 15 31.841 18.755 19.718 1.00 0.00 C ATOM 206 CG GLU A 15 32.704 19.931 19.204 1.00 0.00 C ATOM 207 CD GLU A 15 31.941 21.243 18.929 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.814 21.200 18.394 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.436 22.352 19.255 1.00 0.00 O ATOM 0 H GLU A 15 32.585 19.617 21.942 1.00 0.00 H new ATOM 0 HA GLU A 15 30.175 19.829 20.463 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.507 17.959 20.052 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.265 18.359 18.881 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.486 20.132 19.936 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.200 19.620 18.285 1.00 0.00 H new ATOM 216 N LEU A 16 30.535 17.018 22.240 1.00 0.00 N ATOM 217 CA LEU A 16 29.822 15.861 22.801 1.00 0.00 C ATOM 218 C LEU A 16 28.544 16.325 23.529 1.00 0.00 C ATOM 219 O LEU A 16 27.507 15.655 23.464 1.00 0.00 O ATOM 220 CB LEU A 16 30.782 15.096 23.744 1.00 0.00 C ATOM 221 CG LEU A 16 30.191 13.844 24.406 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.008 12.699 23.410 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.125 13.374 25.522 1.00 0.00 C ATOM 0 H LEU A 16 31.476 17.126 22.620 1.00 0.00 H new ATOM 0 HA LEU A 16 29.508 15.186 22.005 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.666 14.804 23.177 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.116 15.777 24.526 1.00 0.00 H new ATOM 0 HG LEU A 16 29.211 14.113 24.801 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.587 11.834 23.923 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.332 13.013 22.615 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.974 12.432 22.981 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.708 12.485 25.995 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.103 13.138 25.103 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.230 14.164 26.265 1.00 0.00 H new ATOM 235 N HIS A 17 28.577 17.499 24.176 1.00 0.00 N ATOM 236 CA HIS A 17 27.416 18.068 24.855 1.00 0.00 C ATOM 237 C HIS A 17 26.350 18.428 23.818 1.00 0.00 C ATOM 238 O HIS A 17 25.169 18.148 24.033 1.00 0.00 O ATOM 239 CB HIS A 17 27.852 19.282 25.687 1.00 0.00 C ATOM 240 CG HIS A 17 26.843 19.681 26.736 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.482 19.845 26.563 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.129 19.957 28.047 1.00 0.00 C ATOM 243 CE1 HIS A 17 24.966 20.214 27.753 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.932 20.317 28.678 1.00 0.00 N ATOM 0 H HIS A 17 29.414 18.078 24.240 1.00 0.00 H new ATOM 0 HA HIS A 17 26.980 17.342 25.540 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.802 19.058 26.173 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.026 20.127 25.021 1.00 0.00 H new ATOM 0 HD1 HIS A 17 24.963 19.712 25.695 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.103 19.906 28.511 1.00 0.00 H new ATOM 0 HE1 HIS A 17 23.918 20.401 27.936 1.00 0.00 H new ATOM 252 N LYS A 18 26.731 19.011 22.662 1.00 0.00 N ATOM 253 CA LYS A 18 25.807 19.356 21.557 1.00 0.00 C ATOM 254 C LYS A 18 25.179 18.092 20.976 1.00 0.00 C ATOM 255 O LYS A 18 23.960 18.046 20.829 1.00 0.00 O ATOM 256 CB LYS A 18 26.518 20.125 20.432 1.00 0.00 C ATOM 257 CG LYS A 18 27.161 21.451 20.856 1.00 0.00 C ATOM 258 CD LYS A 18 27.903 22.064 19.661 1.00 0.00 C ATOM 259 CE LYS A 18 28.822 23.202 20.109 1.00 0.00 C ATOM 260 NZ LYS A 18 29.707 23.632 19.003 1.00 0.00 N ATOM 0 H LYS A 18 27.701 19.259 22.466 1.00 0.00 H new ATOM 0 HA LYS A 18 25.033 19.999 21.977 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.290 19.484 20.007 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.798 20.326 19.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.396 22.140 21.215 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.853 21.284 21.681 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.490 21.294 19.160 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.182 22.439 18.935 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.223 24.046 20.450 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.425 22.876 20.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.535 24.125 19.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.021 22.799 18.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.187 24.274 18.372 1.00 0.00 H new ATOM 274 N LEU A 19 25.987 17.064 20.681 1.00 0.00 N ATOM 275 CA LEU A 19 25.533 15.760 20.162 1.00 0.00 C ATOM 276 C LEU A 19 24.448 15.122 21.051 1.00 0.00 C ATOM 277 O LEU A 19 23.512 14.524 20.533 1.00 0.00 O ATOM 278 CB LEU A 19 26.724 14.788 20.014 1.00 0.00 C ATOM 279 CG LEU A 19 27.792 15.137 18.962 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.930 14.114 19.035 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.248 15.127 17.532 1.00 0.00 C ATOM 0 H LEU A 19 26.999 17.114 20.798 1.00 0.00 H new ATOM 0 HA LEU A 19 25.092 15.947 19.183 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.218 14.709 20.983 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.327 13.801 19.777 1.00 0.00 H new ATOM 0 HG LEU A 19 28.135 16.146 19.190 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.688 14.359 18.291 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.377 14.137 20.029 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.536 13.117 18.837 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.048 15.381 16.837 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.863 14.135 17.296 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.445 15.858 17.443 1.00 0.00 H new ATOM 293 N GLN A 20 24.556 15.261 22.372 1.00 0.00 N ATOM 294 CA GLN A 20 23.577 14.727 23.317 1.00 0.00 C ATOM 295 C GLN A 20 22.283 15.564 23.443 1.00 0.00 C ATOM 296 O GLN A 20 21.227 14.992 23.735 1.00 0.00 O ATOM 297 CB GLN A 20 24.256 14.546 24.687 1.00 0.00 C ATOM 298 CG GLN A 20 25.270 13.384 24.686 1.00 0.00 C ATOM 299 CD GLN A 20 26.043 13.313 25.998 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.869 12.419 26.810 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.938 14.244 26.238 1.00 0.00 N ATOM 0 H GLN A 20 25.331 15.751 22.819 1.00 0.00 H new ATOM 0 HA GLN A 20 23.244 13.767 22.922 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.765 15.470 24.963 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.496 14.362 25.446 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.746 12.443 24.521 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.968 13.510 23.858 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.088 14.994 25.563 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.483 14.217 27.100 1.00 0.00 H new ATOM 310 N THR A 21 22.329 16.888 23.237 1.00 0.00 N ATOM 311 CA THR A 21 21.153 17.774 23.363 1.00 0.00 C ATOM 312 C THR A 21 20.401 17.953 22.045 1.00 0.00 C ATOM 313 O THR A 21 19.174 17.981 22.081 1.00 0.00 O ATOM 314 CB THR A 21 21.511 19.165 23.934 1.00 0.00 C ATOM 315 OG1 THR A 21 22.515 19.816 23.181 1.00 0.00 O ATOM 316 CG2 THR A 21 21.999 19.089 25.385 1.00 0.00 C ATOM 0 H THR A 21 23.184 17.380 22.977 1.00 0.00 H new ATOM 0 HA THR A 21 20.499 17.264 24.070 1.00 0.00 H new ATOM 0 HB THR A 21 20.583 19.734 23.882 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.382 19.394 23.358 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.238 20.091 25.741 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.216 18.659 26.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.890 18.463 25.437 1.00 0.00 H new ATOM 324 N TYR A 22 21.094 18.010 20.903 1.00 0.00 N ATOM 325 CA TYR A 22 20.504 18.226 19.562 1.00 0.00 C ATOM 326 C TYR A 22 19.292 17.308 19.241 1.00 0.00 C ATOM 327 O TYR A 22 18.269 17.837 18.801 1.00 0.00 O ATOM 328 CB TYR A 22 21.603 18.205 18.496 1.00 0.00 C ATOM 329 CG TYR A 22 21.173 18.589 17.087 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.803 19.919 16.811 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.211 17.640 16.046 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.473 20.306 15.498 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.898 18.029 14.728 1.00 0.00 C ATOM 334 CZ TYR A 22 20.523 19.361 14.448 1.00 0.00 C ATOM 335 OH TYR A 22 20.245 19.726 13.165 1.00 0.00 O ATOM 0 H TYR A 22 22.108 17.905 20.877 1.00 0.00 H new ATOM 0 HA TYR A 22 20.058 19.221 19.558 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.398 18.882 18.809 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.031 17.203 18.464 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.772 20.645 17.610 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.480 16.616 16.258 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.181 21.326 15.293 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.945 17.305 13.928 1.00 0.00 H new ATOM 0 HH TYR A 22 20.330 18.946 12.577 1.00 0.00 H new ATOM 345 N PRO A 23 19.312 15.983 19.543 1.00 0.00 N ATOM 346 CA PRO A 23 18.174 15.080 19.296 1.00 0.00 C ATOM 347 C PRO A 23 16.905 15.413 20.116 1.00 0.00 C ATOM 348 O PRO A 23 15.861 14.820 19.849 1.00 0.00 O ATOM 349 CB PRO A 23 18.669 13.676 19.674 1.00 0.00 C ATOM 350 CG PRO A 23 20.191 13.766 19.587 1.00 0.00 C ATOM 351 CD PRO A 23 20.444 15.202 20.049 1.00 0.00 C ATOM 0 HA PRO A 23 17.871 15.175 18.253 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.345 13.399 20.677 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.277 12.921 18.992 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.682 13.036 20.231 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.554 13.592 18.574 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.505 15.259 21.136 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.388 15.580 19.656 1.00 0.00 H new ATOM 359 N ARG A 24 16.988 16.316 21.102 1.00 0.00 N ATOM 360 CA ARG A 24 15.881 16.738 21.976 1.00 0.00 C ATOM 361 C ARG A 24 15.527 18.222 21.821 1.00 0.00 C ATOM 362 O ARG A 24 14.353 18.570 21.908 1.00 0.00 O ATOM 363 CB ARG A 24 16.209 16.335 23.426 1.00 0.00 C ATOM 364 CG ARG A 24 14.945 16.271 24.297 1.00 0.00 C ATOM 365 CD ARG A 24 15.222 15.656 25.674 1.00 0.00 C ATOM 366 NE ARG A 24 13.957 15.288 26.340 1.00 0.00 N ATOM 367 CZ ARG A 24 13.666 14.144 26.939 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.567 13.236 27.204 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.429 13.898 27.262 1.00 0.00 N ATOM 0 H ARG A 24 17.862 16.793 21.323 1.00 0.00 H new ATOM 0 HA ARG A 24 14.972 16.219 21.671 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.704 15.364 23.431 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.910 17.052 23.854 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.542 17.276 24.424 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.182 15.684 23.785 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.852 14.773 25.564 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.772 16.366 26.292 1.00 0.00 H new ATOM 0 HE ARG A 24 13.223 15.996 26.338 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.541 13.394 26.947 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.296 12.369 27.667 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.702 14.582 27.053 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.187 13.021 27.724 1.00 0.00 H new ATOM 383 N THR A 25 16.514 19.099 21.618 1.00 0.00 N ATOM 384 CA THR A 25 16.323 20.540 21.390 1.00 0.00 C ATOM 385 C THR A 25 17.395 21.082 20.444 1.00 0.00 C ATOM 386 O THR A 25 18.591 20.863 20.631 1.00 0.00 O ATOM 387 CB THR A 25 16.255 21.365 22.687 1.00 0.00 C ATOM 388 OG1 THR A 25 15.903 22.684 22.326 1.00 0.00 O ATOM 389 CG2 THR A 25 17.536 21.423 23.520 1.00 0.00 C ATOM 0 H THR A 25 17.496 18.822 21.607 1.00 0.00 H new ATOM 0 HA THR A 25 15.346 20.650 20.919 1.00 0.00 H new ATOM 0 HB THR A 25 15.527 20.863 23.324 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.691 23.263 22.394 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.365 22.032 24.408 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.820 20.415 23.821 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.337 21.864 22.926 1.00 0.00 H new ATOM 397 N ASN A 26 16.966 21.806 19.412 1.00 0.00 N ATOM 398 CA ASN A 26 17.842 22.352 18.363 1.00 0.00 C ATOM 399 C ASN A 26 18.441 23.735 18.697 1.00 0.00 C ATOM 400 O ASN A 26 19.448 24.102 18.105 1.00 0.00 O ATOM 401 CB ASN A 26 17.060 22.394 17.043 1.00 0.00 C ATOM 402 CG ASN A 26 15.785 23.226 17.117 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.792 24.407 17.422 1.00 0.00 O ATOM 404 ND2 ASN A 26 14.636 22.626 16.910 1.00 0.00 N ATOM 0 H ASN A 26 15.982 22.037 19.274 1.00 0.00 H new ATOM 0 HA ASN A 26 18.703 21.689 18.280 1.00 0.00 H new ATOM 0 HB2 ASN A 26 17.703 22.799 16.262 1.00 0.00 H new ATOM 0 HB3 ASN A 26 16.803 21.376 16.749 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.764 23.147 17.005 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.615 21.639 16.654 1.00 0.00 H new ATOM 411 N THR A 27 17.856 24.491 19.631 1.00 0.00 N ATOM 412 CA THR A 27 18.282 25.857 19.987 1.00 0.00 C ATOM 413 C THR A 27 18.108 26.139 21.492 1.00 0.00 C ATOM 414 O THR A 27 17.504 25.361 22.230 1.00 0.00 O ATOM 415 CB THR A 27 17.523 26.913 19.168 1.00 0.00 C ATOM 416 OG1 THR A 27 16.151 26.634 19.099 1.00 0.00 O ATOM 417 CG2 THR A 27 18.024 27.034 17.728 1.00 0.00 C ATOM 0 H THR A 27 17.056 24.168 20.175 1.00 0.00 H new ATOM 0 HA THR A 27 19.343 25.924 19.747 1.00 0.00 H new ATOM 0 HB THR A 27 17.705 27.848 19.698 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.004 25.860 18.517 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.447 27.796 17.205 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.077 27.315 17.732 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.906 26.077 17.220 1.00 0.00 H new ATOM 425 N GLY A 28 18.657 27.275 21.961 1.00 0.00 N ATOM 426 CA GLY A 28 18.568 27.769 23.340 1.00 0.00 C ATOM 427 C GLY A 28 19.345 29.062 23.571 1.00 0.00 C ATOM 428 O GLY A 28 18.782 30.080 23.971 1.00 0.00 O ATOM 0 H GLY A 28 19.197 27.898 21.360 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.520 27.933 23.593 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.943 27.002 24.018 1.00 0.00 H new ATOM 432 N SER A 29 20.651 29.053 23.312 1.00 0.00 N ATOM 433 CA SER A 29 21.571 30.194 23.405 1.00 0.00 C ATOM 434 C SER A 29 22.818 29.912 22.568 1.00 0.00 C ATOM 435 O SER A 29 23.082 28.760 22.236 1.00 0.00 O ATOM 436 CB SER A 29 21.972 30.466 24.876 1.00 0.00 C ATOM 437 OG SER A 29 20.872 31.013 25.583 1.00 0.00 O ATOM 0 H SER A 29 21.127 28.202 23.014 1.00 0.00 H new ATOM 0 HA SER A 29 21.065 31.081 23.023 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.296 29.540 25.351 1.00 0.00 H new ATOM 0 HB3 SER A 29 22.816 31.155 24.910 1.00 0.00 H new ATOM 0 HG SER A 29 20.047 30.852 25.080 1.00 0.00 H new ATOM 443 N GLY A 30 23.560 30.953 22.184 1.00 0.00 N ATOM 444 CA GLY A 30 24.752 30.849 21.351 1.00 0.00 C ATOM 445 C GLY A 30 25.565 32.151 21.349 1.00 0.00 C ATOM 446 O GLY A 30 25.296 33.055 22.134 1.00 0.00 O ATOM 0 H GLY A 30 23.341 31.912 22.452 1.00 0.00 H new ATOM 0 HA2 GLY A 30 25.377 30.032 21.712 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.461 30.601 20.330 1.00 0.00 H new ATOM 450 N THR A 31 26.575 32.240 20.476 1.00 0.00 N ATOM 451 CA THR A 31 27.425 33.438 20.342 1.00 0.00 C ATOM 452 C THR A 31 26.938 34.361 19.212 1.00 0.00 C ATOM 453 O THR A 31 26.992 33.973 18.044 1.00 0.00 O ATOM 454 CB THR A 31 28.916 33.074 20.204 1.00 0.00 C ATOM 455 OG1 THR A 31 29.670 34.264 20.144 1.00 0.00 O ATOM 456 CG2 THR A 31 29.308 32.192 19.014 1.00 0.00 C ATOM 0 H THR A 31 26.830 31.485 19.840 1.00 0.00 H new ATOM 0 HA THR A 31 27.331 34.004 21.268 1.00 0.00 H new ATOM 0 HB THR A 31 29.129 32.466 21.083 1.00 0.00 H new ATOM 0 HG1 THR A 31 30.621 34.045 20.058 1.00 0.00 H new ATOM 0 HG21 THR A 31 30.383 32.011 19.034 1.00 0.00 H new ATOM 0 HG22 THR A 31 28.779 31.241 19.076 1.00 0.00 H new ATOM 0 HG23 THR A 31 29.042 32.696 18.085 1.00 0.00 H new ATOM 464 N PRO A 32 26.430 35.579 19.504 1.00 0.00 N ATOM 465 CA PRO A 32 25.975 36.544 18.486 1.00 0.00 C ATOM 466 C PRO A 32 27.036 36.960 17.437 1.00 0.00 C ATOM 467 O PRO A 32 26.677 37.533 16.413 1.00 0.00 O ATOM 468 CB PRO A 32 25.516 37.791 19.257 1.00 0.00 C ATOM 469 CG PRO A 32 25.212 37.261 20.654 1.00 0.00 C ATOM 470 CD PRO A 32 26.252 36.159 20.826 1.00 0.00 C ATOM 0 HA PRO A 32 25.189 36.062 17.904 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.292 38.556 19.279 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.636 38.243 18.800 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.314 38.037 21.413 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.196 36.874 20.728 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.191 36.562 21.207 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.914 35.409 21.541 1.00 0.00 H new HETATM 478 N NH2 A 33 28.327 36.678 17.636 1.00 0.00 N TER 481 NH2 A 33