USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 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= 0.803 K(o=1.8,f=-2.2) USER MOD Set 1.2: A 27 THR OG1 : rot -69:sc= 0.964 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 178:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.07 K(o=3.3,f=-5.3!) USER MOD Set 2.3: A 18 LYS NZ :NH3+ 145:sc= 0.978 (180deg=-0.444!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.626 K(o=1.2,f=0.64) USER MOD Set 3.2: A 6 THR OG1 : rot -177:sc= 0.617 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.0715 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.161 K(o=-0.16,f=-0.9) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 21 THR OG1 : rot 36:sc= 0.996 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.214 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0615 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.581 30.023 24.848 1.00 0.00 N ATOM 2 CA CYS A 1 43.243 28.699 24.808 1.00 0.00 C ATOM 3 C CYS A 1 44.722 28.886 25.121 1.00 0.00 C ATOM 4 O CYS A 1 45.290 29.867 24.657 1.00 0.00 O ATOM 5 CB CYS A 1 43.079 28.001 23.441 1.00 0.00 C ATOM 6 SG CYS A 1 44.074 26.498 23.204 1.00 0.00 S ATOM 0 H1 CYS A 1 41.831 30.058 24.128 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.165 30.175 25.789 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.281 30.767 24.655 1.00 0.00 H new ATOM 0 HA CYS A 1 42.768 28.057 25.550 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.028 27.745 23.308 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.335 28.713 22.656 1.00 0.00 H new ATOM 11 N SER A 2 45.317 27.956 25.876 1.00 0.00 N ATOM 12 CA SER A 2 46.742 27.950 26.240 1.00 0.00 C ATOM 13 C SER A 2 47.346 26.570 25.984 1.00 0.00 C ATOM 14 O SER A 2 48.079 26.381 25.019 1.00 0.00 O ATOM 15 CB SER A 2 46.946 28.450 27.682 1.00 0.00 C ATOM 16 OG SER A 2 46.317 29.707 27.832 1.00 0.00 O ATOM 0 H SER A 2 44.807 27.162 26.263 1.00 0.00 H new ATOM 0 HA SER A 2 47.281 28.652 25.603 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.528 27.734 28.390 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.010 28.534 27.903 1.00 0.00 H new ATOM 0 HG SER A 2 46.443 30.028 28.749 1.00 0.00 H new ATOM 22 N ASN A 3 47.029 25.559 26.799 1.00 0.00 N ATOM 23 CA ASN A 3 47.529 24.186 26.577 1.00 0.00 C ATOM 24 C ASN A 3 46.676 23.510 25.482 1.00 0.00 C ATOM 25 O ASN A 3 45.608 22.958 25.771 1.00 0.00 O ATOM 26 CB ASN A 3 47.552 23.404 27.893 1.00 0.00 C ATOM 27 CG ASN A 3 48.349 22.115 27.705 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.419 22.118 27.115 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.844 20.975 28.121 1.00 0.00 N ATOM 0 H ASN A 3 46.430 25.659 27.619 1.00 0.00 H new ATOM 0 HA ASN A 3 48.560 24.209 26.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.000 24.010 28.681 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.535 23.172 28.209 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.345 20.103 27.950 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.951 20.962 28.614 1.00 0.00 H new ATOM 36 N LEU A 4 47.166 23.513 24.225 1.00 0.00 N ATOM 37 CA LEU A 4 46.538 22.948 23.029 1.00 0.00 C ATOM 38 C LEU A 4 45.849 21.591 23.180 1.00 0.00 C ATOM 39 O LEU A 4 44.687 21.458 22.796 1.00 0.00 O ATOM 40 CB LEU A 4 47.501 23.024 21.833 1.00 0.00 C ATOM 41 CG LEU A 4 46.849 22.793 20.462 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.713 23.775 20.149 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.912 22.955 19.370 1.00 0.00 C ATOM 0 H LEU A 4 48.068 23.939 24.013 1.00 0.00 H new ATOM 0 HA LEU A 4 45.679 23.590 22.834 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.979 24.004 21.831 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.290 22.285 21.973 1.00 0.00 H new ATOM 0 HG LEU A 4 46.426 21.789 20.489 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.300 23.552 19.165 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.931 23.678 20.902 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.100 24.794 20.157 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.457 22.793 18.393 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.328 23.961 19.414 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.708 22.226 19.526 1.00 0.00 H new ATOM 55 N SER A 5 46.519 20.589 23.776 1.00 0.00 N ATOM 56 CA SER A 5 45.944 19.247 24.007 1.00 0.00 C ATOM 57 C SER A 5 44.673 19.351 24.860 1.00 0.00 C ATOM 58 O SER A 5 43.613 18.847 24.474 1.00 0.00 O ATOM 59 CB SER A 5 46.957 18.272 24.622 1.00 0.00 C ATOM 60 OG SER A 5 47.565 18.850 25.767 1.00 0.00 O ATOM 0 H SER A 5 47.477 20.685 24.113 1.00 0.00 H new ATOM 0 HA SER A 5 45.676 18.834 23.035 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.457 17.343 24.897 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.720 18.018 23.886 1.00 0.00 H new ATOM 0 HG SER A 5 48.208 18.217 26.151 1.00 0.00 H new ATOM 66 N THR A 6 44.730 20.104 25.975 1.00 0.00 N ATOM 67 CA THR A 6 43.586 20.335 26.865 1.00 0.00 C ATOM 68 C THR A 6 42.487 21.115 26.130 1.00 0.00 C ATOM 69 O THR A 6 41.315 20.827 26.354 1.00 0.00 O ATOM 70 CB THR A 6 44.010 21.103 28.133 1.00 0.00 C ATOM 71 OG1 THR A 6 45.083 20.450 28.783 1.00 0.00 O ATOM 72 CG2 THR A 6 42.893 21.215 29.174 1.00 0.00 C ATOM 0 H THR A 6 45.582 20.572 26.283 1.00 0.00 H new ATOM 0 HA THR A 6 43.198 19.362 27.166 1.00 0.00 H new ATOM 0 HB THR A 6 44.285 22.096 27.778 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.305 20.929 29.609 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.257 21.766 30.041 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.043 21.741 28.740 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.582 20.217 29.483 1.00 0.00 H new ATOM 80 N CYS A 7 42.823 22.063 25.240 1.00 0.00 N ATOM 81 CA CYS A 7 41.843 22.817 24.456 1.00 0.00 C ATOM 82 C CYS A 7 41.069 21.891 23.502 1.00 0.00 C ATOM 83 O CYS A 7 39.839 21.947 23.454 1.00 0.00 O ATOM 84 CB CYS A 7 42.523 23.949 23.663 1.00 0.00 C ATOM 85 SG CYS A 7 43.421 25.194 24.628 1.00 0.00 S ATOM 0 H CYS A 7 43.789 22.326 25.046 1.00 0.00 H new ATOM 0 HA CYS A 7 41.135 23.262 25.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.220 23.498 22.957 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.759 24.459 23.076 1.00 0.00 H new ATOM 90 N VAL A 8 41.774 21.030 22.747 1.00 0.00 N ATOM 91 CA VAL A 8 41.160 20.051 21.831 1.00 0.00 C ATOM 92 C VAL A 8 40.309 19.049 22.615 1.00 0.00 C ATOM 93 O VAL A 8 39.160 18.823 22.243 1.00 0.00 O ATOM 94 CB VAL A 8 42.218 19.367 20.942 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.615 18.267 20.059 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.866 20.393 20.002 1.00 0.00 C ATOM 0 H VAL A 8 42.793 20.993 22.755 1.00 0.00 H new ATOM 0 HA VAL A 8 40.493 20.581 21.151 1.00 0.00 H new ATOM 0 HB VAL A 8 42.948 18.928 21.622 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.400 17.816 19.452 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.160 17.503 20.689 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.856 18.699 19.407 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.611 19.897 19.380 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.101 20.838 19.366 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.347 21.174 20.591 1.00 0.00 H new ATOM 106 N LEU A 9 40.830 18.480 23.712 1.00 0.00 N ATOM 107 CA LEU A 9 40.076 17.550 24.569 1.00 0.00 C ATOM 108 C LEU A 9 38.830 18.246 25.134 1.00 0.00 C ATOM 109 O LEU A 9 37.739 17.690 25.045 1.00 0.00 O ATOM 110 CB LEU A 9 40.976 17.033 25.712 1.00 0.00 C ATOM 111 CG LEU A 9 41.802 15.799 25.330 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.932 15.591 26.339 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.936 14.538 25.330 1.00 0.00 C ATOM 0 H LEU A 9 41.784 18.650 24.031 1.00 0.00 H new ATOM 0 HA LEU A 9 39.754 16.698 23.971 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.651 17.831 26.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.353 16.791 26.573 1.00 0.00 H new ATOM 0 HG LEU A 9 42.204 15.970 24.331 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.513 14.712 26.059 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.580 16.467 26.345 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.510 15.445 27.333 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.546 13.678 25.056 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.518 14.384 26.325 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.126 14.653 24.610 1.00 0.00 H new ATOM 125 N GLY A 10 38.977 19.474 25.652 1.00 0.00 N ATOM 126 CA GLY A 10 37.882 20.290 26.174 1.00 0.00 C ATOM 127 C GLY A 10 36.791 20.496 25.124 1.00 0.00 C ATOM 128 O GLY A 10 35.612 20.329 25.443 1.00 0.00 O ATOM 0 H GLY A 10 39.885 19.934 25.719 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.456 19.809 27.054 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.268 21.258 26.495 1.00 0.00 H new ATOM 132 N LYS A 11 37.172 20.769 23.858 1.00 0.00 N ATOM 133 CA LYS A 11 36.230 20.923 22.738 1.00 0.00 C ATOM 134 C LYS A 11 35.550 19.601 22.425 1.00 0.00 C ATOM 135 O LYS A 11 34.340 19.608 22.291 1.00 0.00 O ATOM 136 CB LYS A 11 36.924 21.513 21.492 1.00 0.00 C ATOM 137 CG LYS A 11 36.785 23.039 21.419 1.00 0.00 C ATOM 138 CD LYS A 11 35.357 23.482 21.041 1.00 0.00 C ATOM 139 CE LYS A 11 35.252 25.012 21.020 1.00 0.00 C ATOM 140 NZ LYS A 11 33.856 25.444 20.803 1.00 0.00 N ATOM 0 H LYS A 11 38.148 20.889 23.587 1.00 0.00 H new ATOM 0 HA LYS A 11 35.460 21.633 23.040 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.981 21.246 21.507 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.495 21.068 20.594 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.054 23.472 22.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.490 23.431 20.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.094 23.081 20.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.643 23.073 21.756 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.620 25.418 21.962 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.887 25.413 20.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.806 26.483 20.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.527 25.103 19.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.251 25.051 21.552 1.00 0.00 H new ATOM 154 N LEU A 12 36.277 18.471 22.361 1.00 0.00 N ATOM 155 CA LEU A 12 35.681 17.150 22.120 1.00 0.00 C ATOM 156 C LEU A 12 34.644 16.858 23.207 1.00 0.00 C ATOM 157 O LEU A 12 33.508 16.489 22.898 1.00 0.00 O ATOM 158 CB LEU A 12 36.787 16.076 22.021 1.00 0.00 C ATOM 159 CG LEU A 12 37.602 16.173 20.725 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.912 15.401 20.864 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.840 15.607 19.527 1.00 0.00 C ATOM 0 H LEU A 12 37.290 18.450 22.475 1.00 0.00 H new ATOM 0 HA LEU A 12 35.157 17.134 21.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.458 16.174 22.874 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.333 15.087 22.085 1.00 0.00 H new ATOM 0 HG LEU A 12 37.796 17.232 20.554 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.480 15.478 19.937 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.496 15.820 21.684 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.696 14.353 21.071 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.454 15.696 18.631 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.609 14.557 19.706 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.913 16.164 19.389 1.00 0.00 H new ATOM 173 N SER A 13 34.970 17.080 24.497 1.00 0.00 N ATOM 174 CA SER A 13 34.034 16.889 25.616 1.00 0.00 C ATOM 175 C SER A 13 32.852 17.848 25.512 1.00 0.00 C ATOM 176 O SER A 13 31.727 17.463 25.801 1.00 0.00 O ATOM 177 CB SER A 13 34.734 17.087 26.960 1.00 0.00 C ATOM 178 OG SER A 13 35.576 15.997 27.272 1.00 0.00 O ATOM 0 H SER A 13 35.894 17.398 24.789 1.00 0.00 H new ATOM 0 HA SER A 13 33.666 15.865 25.557 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.321 18.005 26.934 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.988 17.208 27.745 1.00 0.00 H new ATOM 0 HG SER A 13 36.010 16.156 28.136 1.00 0.00 H new ATOM 184 N GLN A 14 33.067 19.090 25.043 1.00 0.00 N ATOM 185 CA GLN A 14 32.009 20.096 24.835 1.00 0.00 C ATOM 186 C GLN A 14 31.053 19.649 23.721 1.00 0.00 C ATOM 187 O GLN A 14 29.839 19.738 23.933 1.00 0.00 O ATOM 188 CB GLN A 14 32.650 21.461 24.515 1.00 0.00 C ATOM 189 CG GLN A 14 31.619 22.595 24.303 1.00 0.00 C ATOM 190 CD GLN A 14 32.269 23.936 23.954 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.267 24.384 22.812 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.885 24.611 24.902 1.00 0.00 N ATOM 0 H GLN A 14 33.996 19.429 24.794 1.00 0.00 H new ATOM 0 HA GLN A 14 31.421 20.197 25.747 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.320 21.738 25.329 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.261 21.365 23.618 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.934 22.311 23.504 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.023 22.711 25.208 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.897 24.254 25.857 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.350 25.491 24.681 1.00 0.00 H new ATOM 201 N GLU A 15 31.548 19.162 22.561 1.00 0.00 N ATOM 202 CA GLU A 15 30.687 18.670 21.511 1.00 0.00 C ATOM 203 C GLU A 15 29.937 17.407 22.002 1.00 0.00 C ATOM 204 O GLU A 15 28.743 17.284 21.737 1.00 0.00 O ATOM 205 CB GLU A 15 31.474 18.418 20.199 1.00 0.00 C ATOM 206 CG GLU A 15 32.199 19.655 19.629 1.00 0.00 C ATOM 207 CD GLU A 15 31.415 20.974 19.687 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.288 21.044 19.153 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.910 21.985 20.241 1.00 0.00 O ATOM 0 H GLU A 15 32.544 19.108 22.347 1.00 0.00 H new ATOM 0 HA GLU A 15 29.945 19.433 21.274 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.210 17.634 20.379 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.783 18.040 19.445 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.135 19.786 20.172 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.459 19.454 18.590 1.00 0.00 H new ATOM 216 N LEU A 16 30.568 16.495 22.768 1.00 0.00 N ATOM 217 CA LEU A 16 29.911 15.294 23.321 1.00 0.00 C ATOM 218 C LEU A 16 28.763 15.703 24.257 1.00 0.00 C ATOM 219 O LEU A 16 27.671 15.136 24.195 1.00 0.00 O ATOM 220 CB LEU A 16 30.960 14.410 24.047 1.00 0.00 C ATOM 221 CG LEU A 16 31.849 13.594 23.091 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.081 13.084 23.834 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.106 12.382 22.532 1.00 0.00 C ATOM 0 H LEU A 16 31.553 16.571 23.022 1.00 0.00 H new ATOM 0 HA LEU A 16 29.480 14.706 22.511 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.594 15.047 24.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.443 13.727 24.720 1.00 0.00 H new ATOM 0 HG LEU A 16 32.133 14.254 22.271 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.705 12.508 23.151 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.650 13.930 24.219 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.769 12.449 24.663 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.764 11.829 21.861 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.797 11.734 23.352 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.226 12.716 21.983 1.00 0.00 H new ATOM 235 N HIS A 17 28.973 16.726 25.089 1.00 0.00 N ATOM 236 CA HIS A 17 27.980 17.281 26.000 1.00 0.00 C ATOM 237 C HIS A 17 26.824 17.955 25.236 1.00 0.00 C ATOM 238 O HIS A 17 25.652 17.800 25.598 1.00 0.00 O ATOM 239 CB HIS A 17 28.705 18.303 26.937 1.00 0.00 C ATOM 240 CG HIS A 17 27.872 18.830 28.078 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.621 19.405 28.003 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.302 18.954 29.366 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.310 19.865 29.229 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.308 19.627 30.091 1.00 0.00 N ATOM 0 H HIS A 17 29.872 17.204 25.146 1.00 0.00 H new ATOM 0 HA HIS A 17 27.535 16.480 26.589 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.595 17.827 27.348 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.043 19.147 26.335 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.243 18.597 29.759 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.383 20.358 29.483 1.00 0.00 H new ATOM 0 HE2 HIS A 17 27.339 19.884 31.078 1.00 0.00 H new ATOM 252 N LYS A 18 27.109 18.631 24.100 1.00 0.00 N ATOM 253 CA LYS A 18 26.096 19.214 23.208 1.00 0.00 C ATOM 254 C LYS A 18 25.231 18.169 22.543 1.00 0.00 C ATOM 255 O LYS A 18 24.008 18.346 22.476 1.00 0.00 O ATOM 256 CB LYS A 18 26.730 20.075 22.114 1.00 0.00 C ATOM 257 CG LYS A 18 27.291 21.426 22.545 1.00 0.00 C ATOM 258 CD LYS A 18 28.050 21.953 21.325 1.00 0.00 C ATOM 259 CE LYS A 18 28.800 23.261 21.537 1.00 0.00 C ATOM 260 NZ LYS A 18 29.624 23.523 20.337 1.00 0.00 N ATOM 0 H LYS A 18 28.064 18.786 23.778 1.00 0.00 H new ATOM 0 HA LYS A 18 25.472 19.832 23.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.536 19.503 21.655 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.982 20.248 21.341 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.493 22.109 22.837 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.952 21.322 23.405 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.763 21.193 21.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.341 22.089 20.508 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.098 24.079 21.702 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.430 23.198 22.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.659 24.547 20.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.588 23.166 20.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.205 23.041 19.516 1.00 0.00 H new ATOM 274 N LEU A 19 25.831 17.075 22.057 1.00 0.00 N ATOM 275 CA LEU A 19 25.147 15.944 21.396 1.00 0.00 C ATOM 276 C LEU A 19 24.056 15.321 22.282 1.00 0.00 C ATOM 277 O LEU A 19 23.082 14.806 21.739 1.00 0.00 O ATOM 278 CB LEU A 19 26.175 14.867 20.972 1.00 0.00 C ATOM 279 CG LEU A 19 27.019 15.219 19.737 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.169 14.219 19.597 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.204 15.167 18.446 1.00 0.00 C ATOM 0 H LEU A 19 26.841 16.943 22.113 1.00 0.00 H new ATOM 0 HA LEU A 19 24.653 16.341 20.509 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.847 14.679 21.810 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.642 13.937 20.775 1.00 0.00 H new ATOM 0 HG LEU A 19 27.386 16.235 19.884 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.766 14.471 18.720 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.797 14.259 20.487 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.765 13.213 19.484 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.844 15.423 17.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.805 14.162 18.308 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.381 15.879 18.507 1.00 0.00 H new ATOM 293 N GLN A 20 24.147 15.421 23.616 1.00 0.00 N ATOM 294 CA GLN A 20 23.122 14.947 24.542 1.00 0.00 C ATOM 295 C GLN A 20 21.867 15.841 24.484 1.00 0.00 C ATOM 296 O GLN A 20 20.728 15.372 24.497 1.00 0.00 O ATOM 297 CB GLN A 20 23.737 14.819 25.955 1.00 0.00 C ATOM 298 CG GLN A 20 24.830 13.743 25.989 1.00 0.00 C ATOM 299 CD GLN A 20 25.574 13.704 27.324 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.092 14.701 27.787 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.723 12.560 27.968 1.00 0.00 N ATOM 0 H GLN A 20 24.950 15.841 24.084 1.00 0.00 H new ATOM 0 HA GLN A 20 22.777 13.955 24.250 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.157 15.778 26.260 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.956 14.570 26.673 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.381 12.768 25.799 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.543 13.928 25.185 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.298 11.709 27.600 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.263 12.528 28.833 1.00 0.00 H new ATOM 310 N THR A 21 22.049 17.170 24.412 1.00 0.00 N ATOM 311 CA THR A 21 20.956 18.153 24.357 1.00 0.00 C ATOM 312 C THR A 21 20.352 18.277 22.958 1.00 0.00 C ATOM 313 O THR A 21 19.147 18.484 22.814 1.00 0.00 O ATOM 314 CB THR A 21 21.444 19.567 24.794 1.00 0.00 C ATOM 315 OG1 THR A 21 22.816 19.785 24.523 1.00 0.00 O ATOM 316 CG2 THR A 21 21.260 19.790 26.300 1.00 0.00 C ATOM 0 H THR A 21 22.975 17.598 24.390 1.00 0.00 H new ATOM 0 HA THR A 21 20.195 17.784 25.045 1.00 0.00 H new ATOM 0 HB THR A 21 20.834 20.259 24.213 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.060 19.335 23.687 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.612 20.787 26.566 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.204 19.698 26.555 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.833 19.044 26.851 1.00 0.00 H new ATOM 324 N TYR A 22 21.191 18.202 21.914 1.00 0.00 N ATOM 325 CA TYR A 22 20.853 18.340 20.486 1.00 0.00 C ATOM 326 C TYR A 22 19.496 17.769 20.022 1.00 0.00 C ATOM 327 O TYR A 22 18.742 18.495 19.369 1.00 0.00 O ATOM 328 CB TYR A 22 22.042 17.901 19.618 1.00 0.00 C ATOM 329 CG TYR A 22 22.084 18.496 18.219 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.234 18.008 17.205 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.006 19.520 17.927 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.302 18.542 15.911 1.00 0.00 C ATOM 333 CE2 TYR A 22 23.087 20.049 16.621 1.00 0.00 C ATOM 334 CZ TYR A 22 22.233 19.561 15.609 1.00 0.00 C ATOM 335 OH TYR A 22 22.318 20.059 14.348 1.00 0.00 O ATOM 0 H TYR A 22 22.187 18.033 22.051 1.00 0.00 H new ATOM 0 HA TYR A 22 20.676 19.406 20.339 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.964 18.166 20.135 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.025 16.815 19.532 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.529 17.221 17.426 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.652 19.901 18.704 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.640 18.173 15.142 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.802 20.827 16.396 1.00 0.00 H new ATOM 0 HH TYR A 22 23.009 20.753 14.316 1.00 0.00 H new ATOM 345 N PRO A 23 19.135 16.508 20.351 1.00 0.00 N ATOM 346 CA PRO A 23 17.857 15.901 19.955 1.00 0.00 C ATOM 347 C PRO A 23 16.593 16.612 20.457 1.00 0.00 C ATOM 348 O PRO A 23 15.529 16.390 19.886 1.00 0.00 O ATOM 349 CB PRO A 23 17.884 14.465 20.499 1.00 0.00 C ATOM 350 CG PRO A 23 19.368 14.167 20.681 1.00 0.00 C ATOM 351 CD PRO A 23 19.924 15.530 21.092 1.00 0.00 C ATOM 0 HA PRO A 23 17.784 15.968 18.869 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.342 14.385 21.442 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.419 13.766 19.804 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.540 13.410 21.446 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.825 13.801 19.762 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.832 15.684 22.167 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.983 15.613 20.847 1.00 0.00 H new ATOM 359 N ARG A 24 16.691 17.464 21.492 1.00 0.00 N ATOM 360 CA ARG A 24 15.545 18.193 22.079 1.00 0.00 C ATOM 361 C ARG A 24 15.701 19.718 22.016 1.00 0.00 C ATOM 362 O ARG A 24 14.725 20.454 22.118 1.00 0.00 O ATOM 363 CB ARG A 24 15.241 17.638 23.481 1.00 0.00 C ATOM 364 CG ARG A 24 13.752 17.711 23.826 1.00 0.00 C ATOM 365 CD ARG A 24 13.408 16.837 25.040 1.00 0.00 C ATOM 366 NE ARG A 24 11.978 16.905 25.378 1.00 0.00 N ATOM 367 CZ ARG A 24 10.959 16.329 24.748 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.107 15.531 23.718 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.737 16.569 25.122 1.00 0.00 N ATOM 0 H ARG A 24 17.577 17.671 21.953 1.00 0.00 H new ATOM 0 HA ARG A 24 14.664 18.011 21.464 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.574 16.602 23.539 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.811 18.198 24.222 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.476 18.745 24.032 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.163 17.389 22.967 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.683 15.803 24.832 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.999 17.158 25.898 1.00 0.00 H new ATOM 0 HE ARG A 24 11.739 17.463 26.197 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.041 15.325 23.362 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.289 15.116 23.273 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.557 17.202 25.902 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.958 16.125 24.636 1.00 0.00 H new ATOM 383 N THR A 25 16.916 20.211 21.805 1.00 0.00 N ATOM 384 CA THR A 25 17.274 21.633 21.683 1.00 0.00 C ATOM 385 C THR A 25 18.664 21.746 21.045 1.00 0.00 C ATOM 386 O THR A 25 19.651 21.248 21.575 1.00 0.00 O ATOM 387 CB THR A 25 17.169 22.417 23.008 1.00 0.00 C ATOM 388 OG1 THR A 25 17.516 23.766 22.765 1.00 0.00 O ATOM 389 CG2 THR A 25 18.045 21.905 24.155 1.00 0.00 C ATOM 0 H THR A 25 17.728 19.601 21.708 1.00 0.00 H new ATOM 0 HA THR A 25 16.539 22.108 21.034 1.00 0.00 H new ATOM 0 HB THR A 25 16.138 22.287 23.336 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.452 24.276 23.599 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.892 22.529 25.036 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.774 20.875 24.388 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.093 21.946 23.859 1.00 0.00 H new ATOM 397 N ASN A 26 18.750 22.401 19.883 1.00 0.00 N ATOM 398 CA ASN A 26 20.003 22.657 19.149 1.00 0.00 C ATOM 399 C ASN A 26 20.279 24.160 18.898 1.00 0.00 C ATOM 400 O ASN A 26 21.417 24.579 18.685 1.00 0.00 O ATOM 401 CB ASN A 26 20.007 21.849 17.846 1.00 0.00 C ATOM 402 CG ASN A 26 18.835 22.147 16.916 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.520 23.289 16.601 1.00 0.00 O ATOM 404 ND2 ASN A 26 18.151 21.122 16.459 1.00 0.00 N ATOM 0 H ASN A 26 17.930 22.780 19.410 1.00 0.00 H new ATOM 0 HA ASN A 26 20.826 22.325 19.782 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.937 22.047 17.313 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.999 20.787 18.091 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.355 21.275 15.840 1.00 0.00 H new ATOM 0 HD22 ASN A 26 18.416 20.173 16.723 1.00 0.00 H new ATOM 411 N THR A 27 19.241 24.983 18.996 1.00 0.00 N ATOM 412 CA THR A 27 19.230 26.441 18.823 1.00 0.00 C ATOM 413 C THR A 27 18.234 27.064 19.807 1.00 0.00 C ATOM 414 O THR A 27 17.375 26.370 20.356 1.00 0.00 O ATOM 415 CB THR A 27 18.852 26.833 17.383 1.00 0.00 C ATOM 416 OG1 THR A 27 17.825 26.015 16.861 1.00 0.00 O ATOM 417 CG2 THR A 27 20.044 26.733 16.426 1.00 0.00 C ATOM 0 H THR A 27 18.311 24.626 19.215 1.00 0.00 H new ATOM 0 HA THR A 27 20.234 26.816 19.021 1.00 0.00 H new ATOM 0 HB THR A 27 18.511 27.866 17.451 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.167 25.107 16.726 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.730 27.019 15.422 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.837 27.401 16.762 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.414 25.708 16.412 1.00 0.00 H new ATOM 425 N GLY A 28 18.339 28.378 20.040 1.00 0.00 N ATOM 426 CA GLY A 28 17.443 29.114 20.927 1.00 0.00 C ATOM 427 C GLY A 28 17.919 30.527 21.264 1.00 0.00 C ATOM 428 O GLY A 28 17.195 31.498 21.044 1.00 0.00 O ATOM 0 H GLY A 28 19.057 28.962 19.612 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.459 29.175 20.462 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.324 28.552 21.853 1.00 0.00 H new ATOM 432 N SER A 29 19.113 30.674 21.853 1.00 0.00 N ATOM 433 CA SER A 29 19.655 31.987 22.260 1.00 0.00 C ATOM 434 C SER A 29 21.170 31.940 22.481 1.00 0.00 C ATOM 435 O SER A 29 21.693 30.901 22.883 1.00 0.00 O ATOM 436 CB SER A 29 19.040 32.453 23.590 1.00 0.00 C ATOM 437 OG SER A 29 17.661 32.138 23.717 1.00 0.00 O ATOM 0 H SER A 29 19.733 29.891 22.062 1.00 0.00 H new ATOM 0 HA SER A 29 19.409 32.670 21.447 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.587 31.995 24.414 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.168 33.531 23.683 1.00 0.00 H new ATOM 0 HG SER A 29 17.331 32.458 24.582 1.00 0.00 H new ATOM 443 N GLY A 30 21.862 33.059 22.263 1.00 0.00 N ATOM 444 CA GLY A 30 23.315 33.166 22.473 1.00 0.00 C ATOM 445 C GLY A 30 24.175 33.450 21.241 1.00 0.00 C ATOM 446 O GLY A 30 24.236 34.588 20.781 1.00 0.00 O ATOM 0 H GLY A 30 21.432 33.924 21.934 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.495 33.957 23.201 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.662 32.235 22.921 1.00 0.00 H new ATOM 450 N THR A 31 24.935 32.448 20.784 1.00 0.00 N ATOM 451 CA THR A 31 25.880 32.528 19.654 1.00 0.00 C ATOM 452 C THR A 31 25.457 31.656 18.446 1.00 0.00 C ATOM 453 O THR A 31 24.844 30.624 18.692 1.00 0.00 O ATOM 454 CB THR A 31 27.279 32.157 20.184 1.00 0.00 C ATOM 455 OG1 THR A 31 28.294 32.419 19.251 1.00 0.00 O ATOM 456 CG2 THR A 31 27.438 30.700 20.630 1.00 0.00 C ATOM 0 H THR A 31 24.911 31.520 21.206 1.00 0.00 H new ATOM 0 HA THR A 31 25.887 33.545 19.263 1.00 0.00 H new ATOM 0 HB THR A 31 27.377 32.797 21.061 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.161 32.169 19.633 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.455 30.537 20.986 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.734 30.487 21.434 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.238 30.038 19.788 1.00 0.00 H new ATOM 464 N PRO A 32 25.794 32.019 17.186 1.00 0.00 N ATOM 465 CA PRO A 32 25.379 31.263 15.981 1.00 0.00 C ATOM 466 C PRO A 32 25.714 29.741 15.956 1.00 0.00 C ATOM 467 O PRO A 32 25.196 29.033 15.097 1.00 0.00 O ATOM 468 CB PRO A 32 26.062 31.988 14.803 1.00 0.00 C ATOM 469 CG PRO A 32 26.221 33.427 15.307 1.00 0.00 C ATOM 470 CD PRO A 32 26.503 33.250 16.800 1.00 0.00 C ATOM 0 HA PRO A 32 24.290 31.259 15.942 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.025 31.539 14.561 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.454 31.945 13.899 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.038 33.942 14.802 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.319 34.015 15.135 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.573 33.164 16.991 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.145 34.106 17.372 1.00 0.00 H new HETATM 478 N NH2 A 33 26.620 29.247 16.807 1.00 0.00 N TER 481 NH2 A 33