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= 0.78 K(o=1.9,f=-3.4!) USER MOD Set 1.2: A 27 THR OG1 : rot -61:sc= 1.1 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.851 K(o=1.6,f=-5.3!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.772 K(o=1.6,f=-2.6!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 4.1: A 3 ASN : amide:sc= 1 X(o=2,f=1.9) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0.164 USER MOD Set 4.3: A 6 THR OG1 : rot 180:sc= 0.825 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.0101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 76:sc= 0.0102 USER MOD Single : A 18 LYS NZ :NH3+ -103:sc= 1.17 (180deg=-0.631) USER MOD Single : A 21 THR OG1 : rot 5:sc= 0.0687 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 58:sc= 0.0563 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.148 30.028 26.130 1.00 0.00 N ATOM 2 CA CYS A 1 42.858 28.726 26.027 1.00 0.00 C ATOM 3 C CYS A 1 44.325 28.890 26.428 1.00 0.00 C ATOM 4 O CYS A 1 44.946 29.836 25.957 1.00 0.00 O ATOM 5 CB CYS A 1 42.780 28.191 24.585 1.00 0.00 C ATOM 6 SG CYS A 1 43.966 26.873 24.167 1.00 0.00 S ATOM 0 H1 CYS A 1 41.472 30.118 25.345 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.637 30.074 27.035 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.838 30.805 26.082 1.00 0.00 H new ATOM 0 HA CYS A 1 42.378 28.017 26.702 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.772 27.816 24.410 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.934 29.024 23.899 1.00 0.00 H new ATOM 11 N SER A 2 44.870 28.019 27.295 1.00 0.00 N ATOM 12 CA SER A 2 46.270 28.107 27.781 1.00 0.00 C ATOM 13 C SER A 2 47.108 26.810 27.759 1.00 0.00 C ATOM 14 O SER A 2 48.313 26.884 27.974 1.00 0.00 O ATOM 15 CB SER A 2 46.319 28.728 29.196 1.00 0.00 C ATOM 16 OG SER A 2 45.687 30.002 29.218 1.00 0.00 O ATOM 0 H SER A 2 44.355 27.229 27.684 1.00 0.00 H new ATOM 0 HA SER A 2 46.746 28.749 27.040 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.828 28.063 29.906 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.356 28.827 29.517 1.00 0.00 H new ATOM 0 HG SER A 2 45.730 30.373 30.124 1.00 0.00 H new ATOM 22 N ASN A 3 46.512 25.632 27.512 1.00 0.00 N ATOM 23 CA ASN A 3 47.244 24.357 27.409 1.00 0.00 C ATOM 24 C ASN A 3 46.684 23.551 26.231 1.00 0.00 C ATOM 25 O ASN A 3 45.527 23.133 26.284 1.00 0.00 O ATOM 26 CB ASN A 3 47.175 23.567 28.733 1.00 0.00 C ATOM 27 CG ASN A 3 47.852 22.203 28.564 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.028 22.111 28.243 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.123 21.116 28.694 1.00 0.00 N ATOM 0 H ASN A 3 45.505 25.536 27.378 1.00 0.00 H new ATOM 0 HA ASN A 3 48.299 24.558 27.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.665 24.130 29.528 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.136 23.432 29.032 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.539 20.200 28.527 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.141 21.189 28.962 1.00 0.00 H new ATOM 36 N LEU A 4 47.486 23.352 25.188 1.00 0.00 N ATOM 37 CA LEU A 4 47.161 22.650 23.941 1.00 0.00 C ATOM 38 C LEU A 4 46.295 21.389 24.102 1.00 0.00 C ATOM 39 O LEU A 4 45.170 21.374 23.594 1.00 0.00 O ATOM 40 CB LEU A 4 48.462 22.427 23.141 1.00 0.00 C ATOM 41 CG LEU A 4 48.276 22.397 21.610 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.610 22.675 20.913 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.753 21.055 21.094 1.00 0.00 C ATOM 0 H LEU A 4 48.445 23.699 25.188 1.00 0.00 H new ATOM 0 HA LEU A 4 46.497 23.293 23.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.168 23.218 23.393 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.911 21.486 23.458 1.00 0.00 H new ATOM 0 HG LEU A 4 47.537 23.165 21.383 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.468 22.652 19.833 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.978 23.657 21.209 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.336 21.914 21.200 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.644 21.099 20.010 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.457 20.265 21.356 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.785 20.843 21.548 1.00 0.00 H new ATOM 55 N SER A 5 46.762 20.365 24.830 1.00 0.00 N ATOM 56 CA SER A 5 45.990 19.121 25.043 1.00 0.00 C ATOM 57 C SER A 5 44.620 19.356 25.696 1.00 0.00 C ATOM 58 O SER A 5 43.630 18.782 25.244 1.00 0.00 O ATOM 59 CB SER A 5 46.809 18.091 25.833 1.00 0.00 C ATOM 60 OG SER A 5 47.303 18.613 27.060 1.00 0.00 O ATOM 0 H SER A 5 47.675 20.369 25.286 1.00 0.00 H new ATOM 0 HA SER A 5 45.786 18.719 24.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.189 17.218 26.037 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.646 17.752 25.223 1.00 0.00 H new ATOM 0 HG SER A 5 47.816 17.921 27.527 1.00 0.00 H new ATOM 66 N THR A 6 44.534 20.231 26.706 1.00 0.00 N ATOM 67 CA THR A 6 43.262 20.577 27.366 1.00 0.00 C ATOM 68 C THR A 6 42.321 21.288 26.387 1.00 0.00 C ATOM 69 O THR A 6 41.127 21.003 26.377 1.00 0.00 O ATOM 70 CB THR A 6 43.482 21.463 28.605 1.00 0.00 C ATOM 71 OG1 THR A 6 44.391 20.848 29.485 1.00 0.00 O ATOM 72 CG2 THR A 6 42.208 21.687 29.415 1.00 0.00 C ATOM 0 H THR A 6 45.342 20.720 27.091 1.00 0.00 H new ATOM 0 HA THR A 6 42.807 19.642 27.693 1.00 0.00 H new ATOM 0 HB THR A 6 43.846 22.415 28.219 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.525 21.420 30.269 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.430 22.319 30.275 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.460 22.175 28.790 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.823 20.727 29.760 1.00 0.00 H new ATOM 80 N CYS A 7 42.837 22.185 25.534 1.00 0.00 N ATOM 81 CA CYS A 7 42.023 22.870 24.529 1.00 0.00 C ATOM 82 C CYS A 7 41.502 21.873 23.472 1.00 0.00 C ATOM 83 O CYS A 7 40.346 21.985 23.054 1.00 0.00 O ATOM 84 CB CYS A 7 42.802 24.058 23.946 1.00 0.00 C ATOM 85 SG CYS A 7 43.337 25.249 25.211 1.00 0.00 S ATOM 0 H CYS A 7 43.821 22.452 25.524 1.00 0.00 H new ATOM 0 HA CYS A 7 41.130 23.289 24.994 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.677 23.685 23.413 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.178 24.570 23.214 1.00 0.00 H new ATOM 90 N VAL A 8 42.316 20.881 23.069 1.00 0.00 N ATOM 91 CA VAL A 8 41.900 19.826 22.110 1.00 0.00 C ATOM 92 C VAL A 8 40.765 19.031 22.762 1.00 0.00 C ATOM 93 O VAL A 8 39.722 18.867 22.135 1.00 0.00 O ATOM 94 CB VAL A 8 43.079 18.934 21.675 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.614 17.707 20.866 1.00 0.00 C ATOM 96 CG2 VAL A 8 44.051 19.721 20.780 1.00 0.00 C ATOM 0 H VAL A 8 43.278 20.783 23.394 1.00 0.00 H new ATOM 0 HA VAL A 8 41.544 20.280 21.185 1.00 0.00 H new ATOM 0 HB VAL A 8 43.564 18.606 22.594 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.480 17.109 20.582 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.940 17.104 21.475 1.00 0.00 H new ATOM 0 HG13 VAL A 8 42.092 18.039 19.968 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.877 19.074 20.483 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.526 20.070 19.891 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.441 20.577 21.331 1.00 0.00 H new ATOM 106 N LEU A 9 40.953 18.585 24.017 1.00 0.00 N ATOM 107 CA LEU A 9 39.936 17.853 24.774 1.00 0.00 C ATOM 108 C LEU A 9 38.652 18.700 24.822 1.00 0.00 C ATOM 109 O LEU A 9 37.562 18.189 24.589 1.00 0.00 O ATOM 110 CB LEU A 9 40.463 17.519 26.177 1.00 0.00 C ATOM 111 CG LEU A 9 41.398 16.299 26.225 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.200 16.315 27.521 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.600 15.000 26.163 1.00 0.00 C ATOM 0 H LEU A 9 41.822 18.726 24.533 1.00 0.00 H new ATOM 0 HA LEU A 9 39.704 16.906 24.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.995 18.386 26.569 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.615 17.339 26.838 1.00 0.00 H new ATOM 0 HG LEU A 9 42.066 16.352 25.365 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.861 15.449 27.551 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.795 17.227 27.570 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.519 16.281 28.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.283 14.151 26.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.917 14.952 27.011 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.029 14.968 25.235 1.00 0.00 H new ATOM 125 N GLY A 10 38.778 20.023 25.023 1.00 0.00 N ATOM 126 CA GLY A 10 37.661 20.979 25.095 1.00 0.00 C ATOM 127 C GLY A 10 36.889 20.984 23.773 1.00 0.00 C ATOM 128 O GLY A 10 35.662 20.924 23.793 1.00 0.00 O ATOM 0 H GLY A 10 39.687 20.469 25.143 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.994 20.710 25.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.040 21.978 25.308 1.00 0.00 H new ATOM 132 N LYS A 11 37.568 21.010 22.617 1.00 0.00 N ATOM 133 CA LYS A 11 36.929 20.933 21.297 1.00 0.00 C ATOM 134 C LYS A 11 36.158 19.622 21.139 1.00 0.00 C ATOM 135 O LYS A 11 35.041 19.633 20.621 1.00 0.00 O ATOM 136 CB LYS A 11 37.939 21.123 20.151 1.00 0.00 C ATOM 137 CG LYS A 11 38.433 22.565 19.957 1.00 0.00 C ATOM 138 CD LYS A 11 37.333 23.524 19.465 1.00 0.00 C ATOM 139 CE LYS A 11 37.944 24.862 19.029 1.00 0.00 C ATOM 140 NZ LYS A 11 36.897 25.849 18.663 1.00 0.00 N ATOM 0 H LYS A 11 38.584 21.086 22.573 1.00 0.00 H new ATOM 0 HA LYS A 11 36.219 21.758 21.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.800 20.481 20.335 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.481 20.783 19.222 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.833 22.935 20.901 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.254 22.567 19.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.796 23.073 18.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.606 23.691 20.259 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.556 25.263 19.837 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.605 24.700 18.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.347 26.741 18.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.329 25.476 17.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.281 26.022 19.483 1.00 0.00 H new ATOM 154 N LEU A 12 36.715 18.483 21.593 1.00 0.00 N ATOM 155 CA LEU A 12 36.017 17.186 21.523 1.00 0.00 C ATOM 156 C LEU A 12 34.765 17.264 22.437 1.00 0.00 C ATOM 157 O LEU A 12 33.672 16.932 21.974 1.00 0.00 O ATOM 158 CB LEU A 12 36.951 16.027 21.914 1.00 0.00 C ATOM 159 CG LEU A 12 38.198 15.877 21.033 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.021 14.681 21.517 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.868 15.663 19.550 1.00 0.00 C ATOM 0 H LEU A 12 37.644 18.435 22.011 1.00 0.00 H new ATOM 0 HA LEU A 12 35.702 16.983 20.499 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.269 16.168 22.947 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.385 15.096 21.879 1.00 0.00 H new ATOM 0 HG LEU A 12 38.754 16.811 21.119 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.908 14.573 20.892 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.324 14.842 22.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.419 13.775 21.452 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.793 15.564 18.982 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.274 14.756 19.437 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.302 16.516 19.176 1.00 0.00 H new ATOM 173 N SER A 13 34.885 17.789 23.667 1.00 0.00 N ATOM 174 CA SER A 13 33.762 17.970 24.605 1.00 0.00 C ATOM 175 C SER A 13 32.688 18.887 24.004 1.00 0.00 C ATOM 176 O SER A 13 31.503 18.693 24.268 1.00 0.00 O ATOM 177 CB SER A 13 34.249 18.533 25.921 1.00 0.00 C ATOM 178 OG SER A 13 35.068 17.586 26.590 1.00 0.00 O ATOM 0 H SER A 13 35.778 18.105 24.045 1.00 0.00 H new ATOM 0 HA SER A 13 33.318 16.991 24.787 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.811 19.450 25.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.398 18.796 26.549 1.00 0.00 H new ATOM 0 HG SER A 13 35.949 17.556 26.162 1.00 0.00 H new ATOM 184 N GLN A 14 33.060 19.858 23.152 1.00 0.00 N ATOM 185 CA GLN A 14 32.136 20.789 22.479 1.00 0.00 C ATOM 186 C GLN A 14 31.237 19.977 21.520 1.00 0.00 C ATOM 187 O GLN A 14 30.028 20.184 21.517 1.00 0.00 O ATOM 188 CB GLN A 14 32.938 21.880 21.751 1.00 0.00 C ATOM 189 CG GLN A 14 32.100 23.121 21.412 1.00 0.00 C ATOM 190 CD GLN A 14 32.841 24.112 20.506 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.009 24.444 20.670 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.178 24.648 19.507 1.00 0.00 N ATOM 0 H GLN A 14 34.036 20.022 22.906 1.00 0.00 H new ATOM 0 HA GLN A 14 31.495 21.295 23.201 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.782 22.178 22.373 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.351 21.466 20.831 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.178 22.808 20.922 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.815 23.624 22.336 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.204 24.391 19.345 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.637 25.321 18.893 1.00 0.00 H new ATOM 201 N GLU A 15 31.815 19.048 20.749 1.00 0.00 N ATOM 202 CA GLU A 15 31.078 18.163 19.841 1.00 0.00 C ATOM 203 C GLU A 15 30.167 17.221 20.652 1.00 0.00 C ATOM 204 O GLU A 15 28.973 17.125 20.366 1.00 0.00 O ATOM 205 CB GLU A 15 32.016 17.314 18.952 1.00 0.00 C ATOM 206 CG GLU A 15 32.744 18.076 17.830 1.00 0.00 C ATOM 207 CD GLU A 15 31.797 18.586 16.733 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.095 17.777 16.080 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.707 19.820 16.559 1.00 0.00 O ATOM 0 H GLU A 15 32.822 18.888 20.739 1.00 0.00 H new ATOM 0 HA GLU A 15 30.484 18.801 19.187 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.764 16.843 19.591 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.431 16.512 18.501 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.279 18.922 18.262 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.491 17.422 17.381 1.00 0.00 H new ATOM 216 N LEU A 16 30.706 16.568 21.695 1.00 0.00 N ATOM 217 CA LEU A 16 29.944 15.687 22.584 1.00 0.00 C ATOM 218 C LEU A 16 28.728 16.403 23.195 1.00 0.00 C ATOM 219 O LEU A 16 27.605 15.908 23.094 1.00 0.00 O ATOM 220 CB LEU A 16 30.831 15.131 23.720 1.00 0.00 C ATOM 221 CG LEU A 16 31.988 14.205 23.309 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.756 13.779 24.562 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.511 12.943 22.592 1.00 0.00 C ATOM 0 H LEU A 16 31.693 16.640 21.944 1.00 0.00 H new ATOM 0 HA LEU A 16 29.589 14.860 21.969 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.250 15.975 24.267 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.191 14.587 24.415 1.00 0.00 H new ATOM 0 HG LEU A 16 32.617 14.767 22.619 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.578 13.122 24.279 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.153 14.662 25.063 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.085 13.249 25.238 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.371 12.328 22.326 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.851 12.378 23.250 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.970 13.221 21.687 1.00 0.00 H new ATOM 235 N HIS A 17 28.923 17.574 23.819 1.00 0.00 N ATOM 236 CA HIS A 17 27.826 18.300 24.476 1.00 0.00 C ATOM 237 C HIS A 17 26.740 18.754 23.495 1.00 0.00 C ATOM 238 O HIS A 17 25.561 18.589 23.821 1.00 0.00 O ATOM 239 CB HIS A 17 28.371 19.427 25.356 1.00 0.00 C ATOM 240 CG HIS A 17 27.418 19.797 26.463 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.859 18.922 27.369 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.944 21.048 26.751 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.070 19.633 28.195 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.096 20.935 27.861 1.00 0.00 N ATOM 0 H HIS A 17 29.829 18.038 23.883 1.00 0.00 H new ATOM 0 HA HIS A 17 27.316 17.601 25.139 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.324 19.120 25.787 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.567 20.304 24.740 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.015 17.915 27.407 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.181 21.958 26.219 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.497 19.217 29.011 1.00 0.00 H new ATOM 252 N LYS A 18 27.073 19.297 22.302 1.00 0.00 N ATOM 253 CA LYS A 18 26.020 19.679 21.338 1.00 0.00 C ATOM 254 C LYS A 18 25.234 18.440 20.865 1.00 0.00 C ATOM 255 O LYS A 18 24.023 18.536 20.663 1.00 0.00 O ATOM 256 CB LYS A 18 26.542 20.546 20.173 1.00 0.00 C ATOM 257 CG LYS A 18 27.414 19.813 19.166 1.00 0.00 C ATOM 258 CD LYS A 18 27.832 20.712 17.992 1.00 0.00 C ATOM 259 CE LYS A 18 28.764 19.885 17.114 1.00 0.00 C ATOM 260 NZ LYS A 18 29.234 20.600 15.915 1.00 0.00 N ATOM 0 H LYS A 18 28.028 19.475 21.992 1.00 0.00 H new ATOM 0 HA LYS A 18 25.321 20.326 21.867 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.688 20.974 19.648 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.112 21.378 20.586 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.306 19.436 19.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.874 18.947 18.783 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.960 21.041 17.427 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.335 21.609 18.352 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.627 19.577 17.704 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.247 18.976 16.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.709 20.264 15.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.076 21.621 16.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.249 20.421 15.780 1.00 0.00 H new ATOM 274 N LEU A 19 25.861 17.262 20.800 1.00 0.00 N ATOM 275 CA LEU A 19 25.185 16.008 20.431 1.00 0.00 C ATOM 276 C LEU A 19 24.229 15.576 21.564 1.00 0.00 C ATOM 277 O LEU A 19 23.232 14.892 21.310 1.00 0.00 O ATOM 278 CB LEU A 19 26.201 14.912 20.075 1.00 0.00 C ATOM 279 CG LEU A 19 26.914 15.132 18.736 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.074 14.146 18.611 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.982 14.918 17.539 1.00 0.00 C ATOM 0 H LEU A 19 26.854 17.147 21.002 1.00 0.00 H new ATOM 0 HA LEU A 19 24.588 16.176 19.535 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.948 14.853 20.867 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.688 13.951 20.048 1.00 0.00 H new ATOM 0 HG LEU A 19 27.263 16.164 18.724 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.582 14.301 17.659 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.777 14.306 19.428 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.691 13.126 18.656 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.534 15.085 16.614 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.599 13.897 17.554 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.149 15.619 17.597 1.00 0.00 H new ATOM 293 N GLN A 20 24.489 15.966 22.833 1.00 0.00 N ATOM 294 CA GLN A 20 23.627 15.658 24.009 1.00 0.00 C ATOM 295 C GLN A 20 22.377 16.584 23.990 1.00 0.00 C ATOM 296 O GLN A 20 21.299 16.120 24.358 1.00 0.00 O ATOM 297 CB GLN A 20 24.342 15.831 25.319 1.00 0.00 C ATOM 298 CG GLN A 20 25.444 14.813 25.610 1.00 0.00 C ATOM 299 CD GLN A 20 26.081 15.055 26.978 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.719 16.065 27.234 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.912 14.156 27.926 1.00 0.00 N ATOM 0 H GLN A 20 25.315 16.512 23.078 1.00 0.00 H new ATOM 0 HA GLN A 20 23.340 14.610 23.928 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.779 16.829 25.345 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.607 15.784 26.123 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.029 13.806 25.573 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.209 14.871 24.836 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.383 13.306 27.734 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.310 14.310 28.852 1.00 0.00 H new ATOM 310 N THR A 21 22.521 17.852 23.589 1.00 0.00 N ATOM 311 CA THR A 21 21.403 18.813 23.573 1.00 0.00 C ATOM 312 C THR A 21 20.564 18.646 22.272 1.00 0.00 C ATOM 313 O THR A 21 19.339 18.781 22.341 1.00 0.00 O ATOM 314 CB THR A 21 21.836 20.275 23.690 1.00 0.00 C ATOM 315 OG1 THR A 21 22.849 20.641 22.768 1.00 0.00 O ATOM 316 CG2 THR A 21 22.374 20.537 25.090 1.00 0.00 C ATOM 0 H THR A 21 23.407 18.243 23.268 1.00 0.00 H new ATOM 0 HA THR A 21 20.809 18.580 24.457 1.00 0.00 H new ATOM 0 HB THR A 21 20.949 20.870 23.472 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.034 19.888 22.169 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.682 21.579 25.172 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.595 20.330 25.824 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.230 19.889 25.278 1.00 0.00 H new ATOM 324 N TYR A 22 21.169 18.260 21.139 1.00 0.00 N ATOM 325 CA TYR A 22 20.511 18.075 19.825 1.00 0.00 C ATOM 326 C TYR A 22 19.130 17.358 19.837 1.00 0.00 C ATOM 327 O TYR A 22 18.188 17.907 19.262 1.00 0.00 O ATOM 328 CB TYR A 22 21.507 17.413 18.859 1.00 0.00 C ATOM 329 CG TYR A 22 20.959 17.006 17.501 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.845 17.970 16.483 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.590 15.666 17.242 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.356 17.607 15.215 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.109 15.296 15.970 1.00 0.00 C ATOM 334 CZ TYR A 22 19.992 16.270 14.954 1.00 0.00 C ATOM 335 OH TYR A 22 19.527 15.930 13.722 1.00 0.00 O ATOM 0 H TYR A 22 22.168 18.059 21.105 1.00 0.00 H new ATOM 0 HA TYR A 22 20.244 19.073 19.478 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.338 18.100 18.701 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.915 16.526 19.343 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.134 18.993 16.676 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.677 14.924 18.021 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.259 18.353 14.440 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.831 14.271 15.773 1.00 0.00 H new ATOM 0 HH TYR A 22 19.321 14.972 13.703 1.00 0.00 H new ATOM 345 N PRO A 23 18.917 16.208 20.519 1.00 0.00 N ATOM 346 CA PRO A 23 17.617 15.531 20.636 1.00 0.00 C ATOM 347 C PRO A 23 16.517 16.287 21.415 1.00 0.00 C ATOM 348 O PRO A 23 15.410 15.763 21.577 1.00 0.00 O ATOM 349 CB PRO A 23 17.886 14.189 21.331 1.00 0.00 C ATOM 350 CG PRO A 23 19.391 13.975 21.186 1.00 0.00 C ATOM 351 CD PRO A 23 19.908 15.419 21.222 1.00 0.00 C ATOM 0 HA PRO A 23 17.217 15.444 19.626 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.589 14.219 22.379 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.324 13.381 20.863 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.800 13.372 21.997 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.646 13.471 20.254 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.029 15.766 22.248 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.883 15.498 20.742 1.00 0.00 H new ATOM 359 N ARG A 24 16.810 17.489 21.928 1.00 0.00 N ATOM 360 CA ARG A 24 15.909 18.317 22.741 1.00 0.00 C ATOM 361 C ARG A 24 15.844 19.782 22.299 1.00 0.00 C ATOM 362 O ARG A 24 14.755 20.289 22.049 1.00 0.00 O ATOM 363 CB ARG A 24 16.339 18.181 24.213 1.00 0.00 C ATOM 364 CG ARG A 24 15.296 18.707 25.207 1.00 0.00 C ATOM 365 CD ARG A 24 15.737 18.444 26.657 1.00 0.00 C ATOM 366 NE ARG A 24 14.686 18.812 27.624 1.00 0.00 N ATOM 367 CZ ARG A 24 13.769 18.013 28.157 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.704 16.730 27.916 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.843 18.489 28.940 1.00 0.00 N ATOM 0 H ARG A 24 17.718 17.929 21.782 1.00 0.00 H new ATOM 0 HA ARG A 24 14.891 17.952 22.604 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.538 17.131 24.429 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.275 18.720 24.361 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.150 19.777 25.055 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.336 18.225 25.022 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.987 17.390 26.775 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.642 19.012 26.870 1.00 0.00 H new ATOM 0 HE ARG A 24 14.661 19.789 27.916 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.381 16.294 27.290 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.977 16.165 28.354 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.816 19.487 29.150 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.145 17.864 29.343 1.00 0.00 H new ATOM 383 N THR A 25 16.993 20.449 22.171 1.00 0.00 N ATOM 384 CA THR A 25 17.148 21.847 21.724 1.00 0.00 C ATOM 385 C THR A 25 18.440 22.126 20.954 1.00 0.00 C ATOM 386 O THR A 25 19.523 21.706 21.355 1.00 0.00 O ATOM 387 CB THR A 25 17.082 22.785 22.942 1.00 0.00 C ATOM 388 OG1 THR A 25 17.337 24.109 22.542 1.00 0.00 O ATOM 389 CG2 THR A 25 18.088 22.495 24.054 1.00 0.00 C ATOM 0 H THR A 25 17.889 20.012 22.386 1.00 0.00 H new ATOM 0 HA THR A 25 16.329 22.030 21.029 1.00 0.00 H new ATOM 0 HB THR A 25 16.079 22.624 23.337 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.682 24.378 21.864 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.954 23.214 24.862 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.928 21.487 24.435 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.101 22.577 23.659 1.00 0.00 H new ATOM 397 N ASN A 26 18.301 22.837 19.830 1.00 0.00 N ATOM 398 CA ASN A 26 19.405 23.196 18.916 1.00 0.00 C ATOM 399 C ASN A 26 19.590 24.722 18.890 1.00 0.00 C ATOM 400 O ASN A 26 20.668 25.220 18.609 1.00 0.00 O ATOM 401 CB ASN A 26 19.158 22.584 17.525 1.00 0.00 C ATOM 402 CG ASN A 26 17.831 22.985 16.892 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.467 24.151 16.872 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.066 22.032 16.409 1.00 0.00 N ATOM 0 H ASN A 26 17.397 23.191 19.517 1.00 0.00 H new ATOM 0 HA ASN A 26 20.344 22.776 19.276 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.969 22.882 16.860 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.195 21.498 17.607 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.155 22.262 16.011 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.383 21.063 16.432 1.00 0.00 H new ATOM 411 N THR A 27 18.533 25.462 19.223 1.00 0.00 N ATOM 412 CA THR A 27 18.373 26.924 19.313 1.00 0.00 C ATOM 413 C THR A 27 17.272 27.266 20.348 1.00 0.00 C ATOM 414 O THR A 27 16.541 26.370 20.783 1.00 0.00 O ATOM 415 CB THR A 27 17.993 27.543 17.946 1.00 0.00 C ATOM 416 OG1 THR A 27 16.924 26.849 17.340 1.00 0.00 O ATOM 417 CG2 THR A 27 19.149 27.552 16.944 1.00 0.00 C ATOM 0 H THR A 27 17.658 24.999 19.467 1.00 0.00 H new ATOM 0 HA THR A 27 19.330 27.343 19.625 1.00 0.00 H new ATOM 0 HB THR A 27 17.711 28.570 18.179 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.189 25.921 17.173 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.815 27.999 16.007 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.977 28.134 17.349 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.480 26.530 16.761 1.00 0.00 H new ATOM 425 N GLY A 28 17.182 28.532 20.789 1.00 0.00 N ATOM 426 CA GLY A 28 16.153 29.012 21.720 1.00 0.00 C ATOM 427 C GLY A 28 16.650 30.027 22.754 1.00 0.00 C ATOM 428 O GLY A 28 16.070 31.101 22.887 1.00 0.00 O ATOM 0 H GLY A 28 17.835 29.261 20.502 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.345 29.465 21.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.730 28.156 22.245 1.00 0.00 H new ATOM 432 N SER A 29 17.725 29.686 23.467 1.00 0.00 N ATOM 433 CA SER A 29 18.368 30.504 24.507 1.00 0.00 C ATOM 434 C SER A 29 19.866 30.682 24.248 1.00 0.00 C ATOM 435 O SER A 29 20.531 29.734 23.846 1.00 0.00 O ATOM 436 CB SER A 29 18.180 29.857 25.890 1.00 0.00 C ATOM 437 OG SER A 29 16.848 30.017 26.336 1.00 0.00 O ATOM 0 H SER A 29 18.196 28.791 23.332 1.00 0.00 H new ATOM 0 HA SER A 29 17.890 31.483 24.481 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.427 28.797 25.838 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.866 30.310 26.606 1.00 0.00 H new ATOM 0 HG SER A 29 16.745 29.598 27.216 1.00 0.00 H new ATOM 443 N GLY A 30 20.403 31.864 24.570 1.00 0.00 N ATOM 444 CA GLY A 30 21.818 32.214 24.445 1.00 0.00 C ATOM 445 C GLY A 30 22.273 32.471 23.007 1.00 0.00 C ATOM 446 O GLY A 30 21.499 32.367 22.056 1.00 0.00 O ATOM 0 H GLY A 30 19.840 32.631 24.939 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.015 33.105 25.042 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.419 31.408 24.867 1.00 0.00 H new ATOM 450 N THR A 31 23.560 32.823 22.857 1.00 0.00 N ATOM 451 CA THR A 31 24.253 33.084 21.588 1.00 0.00 C ATOM 452 C THR A 31 25.196 31.892 21.274 1.00 0.00 C ATOM 453 O THR A 31 26.196 31.731 21.965 1.00 0.00 O ATOM 454 CB THR A 31 24.923 34.457 21.590 1.00 0.00 C ATOM 455 OG1 THR A 31 25.596 34.647 20.368 1.00 0.00 O ATOM 456 CG2 THR A 31 25.918 34.765 22.720 1.00 0.00 C ATOM 0 H THR A 31 24.177 32.939 23.661 1.00 0.00 H new ATOM 0 HA THR A 31 23.540 33.142 20.766 1.00 0.00 H new ATOM 0 HB THR A 31 24.090 35.140 21.753 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.026 35.528 20.365 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.313 35.773 22.592 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.410 34.694 23.682 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.738 34.047 22.689 1.00 0.00 H new ATOM 464 N PRO A 32 24.927 31.081 20.241 1.00 0.00 N ATOM 465 CA PRO A 32 25.782 29.955 19.859 1.00 0.00 C ATOM 466 C PRO A 32 27.279 30.226 19.578 1.00 0.00 C ATOM 467 O PRO A 32 28.072 29.301 19.731 1.00 0.00 O ATOM 468 CB PRO A 32 25.149 29.362 18.599 1.00 0.00 C ATOM 469 CG PRO A 32 23.697 29.821 18.669 1.00 0.00 C ATOM 470 CD PRO A 32 23.808 31.197 19.325 1.00 0.00 C ATOM 0 HA PRO A 32 25.817 29.303 20.732 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.640 29.725 17.696 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.224 28.275 18.587 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.243 29.880 17.680 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.085 29.139 19.260 1.00 0.00 H new ATOM 0 HD2 PRO A 32 23.983 31.976 18.583 1.00 0.00 H new ATOM 0 HD3 PRO A 32 22.891 31.459 19.852 1.00 0.00 H new HETATM 478 N NH2 A 33 27.670 31.445 19.206 1.00 0.00 N TER 481 NH2 A 33