USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.6 K(o=1.7,f=-3.6!) USER MOD Set 1.2: A 27 THR OG1 : rot -66:sc= 1.11 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.08 K(o=2,f=0.75) USER MOD Set 2.2: A 6 THR OG1 : rot 180:sc= 0.93 USER MOD Single : A 1 CYS N :NH3+ 132:sc= 0.148 (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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 68:sc= 1.33 USER MOD Single : A 14 GLN : amide:sc= 0.896 K(o=0.9,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= 0.996 (180deg=0.128) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -68:sc= 1.17 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 96:sc= 0.0195 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 46.772 29.153 24.407 1.00 0.00 N ATOM 2 CA CYS A 1 46.660 27.722 24.778 1.00 0.00 C ATOM 3 C CYS A 1 47.909 27.324 25.555 1.00 0.00 C ATOM 4 O CYS A 1 48.951 27.939 25.346 1.00 0.00 O ATOM 5 CB CYS A 1 46.468 26.841 23.519 1.00 0.00 C ATOM 6 SG CYS A 1 46.654 25.039 23.735 1.00 0.00 S ATOM 0 H1 CYS A 1 46.542 29.269 23.399 1.00 0.00 H new ATOM 0 H2 CYS A 1 46.109 29.713 24.980 1.00 0.00 H new ATOM 0 H3 CYS A 1 47.743 29.482 24.581 1.00 0.00 H new ATOM 0 HA CYS A 1 45.783 27.568 25.407 1.00 0.00 H new ATOM 0 HB2 CYS A 1 45.472 27.034 23.119 1.00 0.00 H new ATOM 0 HB3 CYS A 1 47.183 27.168 22.764 1.00 0.00 H new ATOM 11 N SER A 2 47.823 26.300 26.423 1.00 0.00 N ATOM 12 CA SER A 2 48.960 25.801 27.233 1.00 0.00 C ATOM 13 C SER A 2 49.263 24.323 26.935 1.00 0.00 C ATOM 14 O SER A 2 50.283 24.021 26.319 1.00 0.00 O ATOM 15 CB SER A 2 48.740 26.050 28.727 1.00 0.00 C ATOM 16 OG SER A 2 48.349 27.397 28.943 1.00 0.00 O ATOM 0 H SER A 2 46.956 25.788 26.587 1.00 0.00 H new ATOM 0 HA SER A 2 49.842 26.372 26.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.973 25.375 29.107 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.656 25.836 29.278 1.00 0.00 H new ATOM 0 HG SER A 2 48.209 27.547 29.901 1.00 0.00 H new ATOM 22 N ASN A 3 48.355 23.408 27.300 1.00 0.00 N ATOM 23 CA ASN A 3 48.488 21.971 27.019 1.00 0.00 C ATOM 24 C ASN A 3 47.633 21.629 25.786 1.00 0.00 C ATOM 25 O ASN A 3 46.411 21.486 25.892 1.00 0.00 O ATOM 26 CB ASN A 3 48.113 21.161 28.272 1.00 0.00 C ATOM 27 CG ASN A 3 48.636 19.735 28.169 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.822 19.512 27.986 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.792 18.737 28.267 1.00 0.00 N ATOM 0 H ASN A 3 47.500 23.646 27.803 1.00 0.00 H new ATOM 0 HA ASN A 3 49.519 21.706 26.782 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.526 21.642 29.159 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.030 21.148 28.392 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.127 17.777 28.190 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.800 18.921 28.420 1.00 0.00 H new ATOM 36 N LEU A 4 48.268 21.537 24.611 1.00 0.00 N ATOM 37 CA LEU A 4 47.642 21.281 23.311 1.00 0.00 C ATOM 38 C LEU A 4 46.535 20.207 23.274 1.00 0.00 C ATOM 39 O LEU A 4 45.427 20.513 22.825 1.00 0.00 O ATOM 40 CB LEU A 4 48.743 21.013 22.265 1.00 0.00 C ATOM 41 CG LEU A 4 48.352 21.394 20.815 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.218 22.912 20.640 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.437 20.914 19.850 1.00 0.00 C ATOM 0 H LEU A 4 49.280 21.644 24.539 1.00 0.00 H new ATOM 0 HA LEU A 4 47.089 22.189 23.070 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.637 21.569 22.546 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.004 19.955 22.292 1.00 0.00 H new ATOM 0 HG LEU A 4 47.392 20.922 20.606 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.943 23.137 19.609 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.447 23.289 21.312 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.169 23.391 20.874 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.161 21.182 18.830 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.386 21.386 20.106 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.538 19.831 19.926 1.00 0.00 H new ATOM 55 N SER A 5 46.785 19.003 23.813 1.00 0.00 N ATOM 56 CA SER A 5 45.751 17.953 23.876 1.00 0.00 C ATOM 57 C SER A 5 44.517 18.389 24.672 1.00 0.00 C ATOM 58 O SER A 5 43.401 18.203 24.200 1.00 0.00 O ATOM 59 CB SER A 5 46.309 16.637 24.433 1.00 0.00 C ATOM 60 OG SER A 5 46.893 16.818 25.711 1.00 0.00 O ATOM 0 H SER A 5 47.685 18.732 24.209 1.00 0.00 H new ATOM 0 HA SER A 5 45.434 17.783 22.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.508 15.901 24.499 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.054 16.237 23.745 1.00 0.00 H new ATOM 0 HG SER A 5 47.237 15.961 26.038 1.00 0.00 H new ATOM 66 N THR A 6 44.696 19.034 25.828 1.00 0.00 N ATOM 67 CA THR A 6 43.579 19.547 26.645 1.00 0.00 C ATOM 68 C THR A 6 42.858 20.706 25.933 1.00 0.00 C ATOM 69 O THR A 6 41.644 20.827 26.073 1.00 0.00 O ATOM 70 CB THR A 6 44.018 19.985 28.052 1.00 0.00 C ATOM 71 OG1 THR A 6 44.996 19.119 28.584 1.00 0.00 O ATOM 72 CG2 THR A 6 42.849 19.963 29.033 1.00 0.00 C ATOM 0 H THR A 6 45.616 19.218 26.228 1.00 0.00 H new ATOM 0 HA THR A 6 42.886 18.714 26.767 1.00 0.00 H new ATOM 0 HB THR A 6 44.414 20.994 27.936 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.254 19.427 29.478 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.194 20.278 30.018 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.071 20.643 28.687 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.446 18.952 29.096 1.00 0.00 H new ATOM 80 N CYS A 7 43.561 21.535 25.144 1.00 0.00 N ATOM 81 CA CYS A 7 42.929 22.632 24.379 1.00 0.00 C ATOM 82 C CYS A 7 41.949 22.019 23.358 1.00 0.00 C ATOM 83 O CYS A 7 40.790 22.427 23.305 1.00 0.00 O ATOM 84 CB CYS A 7 44.003 23.513 23.714 1.00 0.00 C ATOM 85 SG CYS A 7 45.084 24.411 24.881 1.00 0.00 S ATOM 0 H CYS A 7 44.571 21.469 25.016 1.00 0.00 H new ATOM 0 HA CYS A 7 42.365 23.286 25.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.624 22.885 23.075 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.509 24.238 23.066 1.00 0.00 H new ATOM 90 N VAL A 8 42.399 20.992 22.610 1.00 0.00 N ATOM 91 CA VAL A 8 41.541 20.273 21.638 1.00 0.00 C ATOM 92 C VAL A 8 40.430 19.532 22.393 1.00 0.00 C ATOM 93 O VAL A 8 39.284 19.614 21.962 1.00 0.00 O ATOM 94 CB VAL A 8 42.367 19.317 20.763 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.478 18.545 19.776 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.405 20.081 19.924 1.00 0.00 C ATOM 0 H VAL A 8 43.355 20.638 22.658 1.00 0.00 H new ATOM 0 HA VAL A 8 41.084 20.997 20.963 1.00 0.00 H new ATOM 0 HB VAL A 8 42.858 18.630 21.452 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.096 17.879 19.174 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.745 17.958 20.329 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.962 19.249 19.124 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.972 19.376 19.317 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.895 20.792 19.274 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.084 20.618 20.586 1.00 0.00 H new ATOM 106 N LEU A 9 40.726 18.928 23.559 1.00 0.00 N ATOM 107 CA LEU A 9 39.744 18.235 24.398 1.00 0.00 C ATOM 108 C LEU A 9 38.629 19.201 24.817 1.00 0.00 C ATOM 109 O LEU A 9 37.476 18.790 24.856 1.00 0.00 O ATOM 110 CB LEU A 9 40.441 17.614 25.620 1.00 0.00 C ATOM 111 CG LEU A 9 39.550 16.675 26.474 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.275 15.349 25.759 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.255 16.380 27.799 1.00 0.00 C ATOM 0 H LEU A 9 41.670 18.910 23.946 1.00 0.00 H new ATOM 0 HA LEU A 9 39.286 17.428 23.826 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.311 17.053 25.278 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.811 18.418 26.257 1.00 0.00 H new ATOM 0 HG LEU A 9 38.598 17.179 26.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.648 14.719 26.390 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.763 15.543 24.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.218 14.840 25.561 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.633 15.720 28.403 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.212 15.897 27.602 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.424 17.313 28.337 1.00 0.00 H new ATOM 125 N GLY A 10 38.937 20.475 25.082 1.00 0.00 N ATOM 126 CA GLY A 10 37.958 21.498 25.469 1.00 0.00 C ATOM 127 C GLY A 10 36.991 21.757 24.307 1.00 0.00 C ATOM 128 O GLY A 10 35.793 21.900 24.524 1.00 0.00 O ATOM 0 H GLY A 10 39.891 20.831 25.033 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.404 21.170 26.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.471 22.421 25.740 1.00 0.00 H new ATOM 132 N LYS A 11 37.482 21.808 23.058 1.00 0.00 N ATOM 133 CA LYS A 11 36.645 21.991 21.867 1.00 0.00 C ATOM 134 C LYS A 11 35.819 20.707 21.661 1.00 0.00 C ATOM 135 O LYS A 11 34.602 20.788 21.512 1.00 0.00 O ATOM 136 CB LYS A 11 37.482 22.341 20.625 1.00 0.00 C ATOM 137 CG LYS A 11 38.354 23.603 20.763 1.00 0.00 C ATOM 138 CD LYS A 11 37.595 24.947 20.778 1.00 0.00 C ATOM 139 CE LYS A 11 38.656 26.055 20.908 1.00 0.00 C ATOM 140 NZ LYS A 11 38.117 27.437 20.875 1.00 0.00 N ATOM 0 H LYS A 11 38.476 21.723 22.848 1.00 0.00 H new ATOM 0 HA LYS A 11 35.975 22.837 22.017 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.128 21.495 20.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.809 22.473 19.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.932 23.523 21.684 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.068 23.620 19.940 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.014 25.073 19.864 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.892 24.985 21.610 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.197 25.913 21.843 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.380 25.943 20.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.899 28.117 20.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.625 27.596 19.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.449 27.568 21.661 1.00 0.00 H new ATOM 154 N LEU A 12 36.445 19.529 21.729 1.00 0.00 N ATOM 155 CA LEU A 12 35.780 18.219 21.598 1.00 0.00 C ATOM 156 C LEU A 12 34.703 18.036 22.691 1.00 0.00 C ATOM 157 O LEU A 12 33.668 17.451 22.397 1.00 0.00 O ATOM 158 CB LEU A 12 36.792 17.082 21.654 1.00 0.00 C ATOM 159 CG LEU A 12 37.674 16.929 20.398 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.756 15.874 20.660 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.870 16.472 19.176 1.00 0.00 C ATOM 0 H LEU A 12 37.451 19.452 21.880 1.00 0.00 H new ATOM 0 HA LEU A 12 35.291 18.192 20.624 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.440 17.235 22.517 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.256 16.147 21.819 1.00 0.00 H new ATOM 0 HG LEU A 12 38.106 17.908 20.191 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.380 15.765 19.773 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.373 16.187 21.502 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.284 14.919 20.892 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.535 16.379 18.317 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.409 15.507 19.384 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.094 17.205 18.956 1.00 0.00 H new ATOM 173 N SER A 13 34.899 18.565 23.900 1.00 0.00 N ATOM 174 CA SER A 13 33.926 18.501 25.014 1.00 0.00 C ATOM 175 C SER A 13 32.695 19.339 24.616 1.00 0.00 C ATOM 176 O SER A 13 31.580 18.897 24.877 1.00 0.00 O ATOM 177 CB SER A 13 34.525 19.027 26.318 1.00 0.00 C ATOM 178 OG SER A 13 35.605 18.206 26.709 1.00 0.00 O ATOM 0 H SER A 13 35.754 19.063 24.147 1.00 0.00 H new ATOM 0 HA SER A 13 33.646 17.462 25.190 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.865 20.054 26.185 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.765 19.042 27.099 1.00 0.00 H new ATOM 0 HG SER A 13 36.344 18.313 26.074 1.00 0.00 H new ATOM 184 N GLN A 14 32.880 20.501 23.982 1.00 0.00 N ATOM 185 CA GLN A 14 31.786 21.352 23.527 1.00 0.00 C ATOM 186 C GLN A 14 31.052 20.607 22.387 1.00 0.00 C ATOM 187 O GLN A 14 29.818 20.593 22.379 1.00 0.00 O ATOM 188 CB GLN A 14 32.324 22.753 23.130 1.00 0.00 C ATOM 189 CG GLN A 14 32.689 23.539 24.401 1.00 0.00 C ATOM 190 CD GLN A 14 33.554 24.771 24.137 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.082 25.901 24.021 1.00 0.00 O ATOM 192 NE2 GLN A 14 34.864 24.609 24.130 1.00 0.00 N ATOM 0 H GLN A 14 33.804 20.877 23.770 1.00 0.00 H new ATOM 0 HA GLN A 14 31.062 21.541 24.319 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.199 22.650 22.489 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.571 23.295 22.558 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.772 23.851 24.900 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.216 22.877 25.088 1.00 0.00 H new ATOM 0 HE21 GLN A 14 35.263 23.675 24.226 1.00 0.00 H new ATOM 0 HE22 GLN A 14 35.477 25.418 24.029 1.00 0.00 H new ATOM 201 N GLU A 15 31.768 19.887 21.507 1.00 0.00 N ATOM 202 CA GLU A 15 31.152 19.092 20.425 1.00 0.00 C ATOM 203 C GLU A 15 30.402 17.894 21.034 1.00 0.00 C ATOM 204 O GLU A 15 29.324 17.543 20.558 1.00 0.00 O ATOM 205 CB GLU A 15 32.180 18.651 19.375 1.00 0.00 C ATOM 206 CG GLU A 15 32.804 19.806 18.571 1.00 0.00 C ATOM 207 CD GLU A 15 31.765 20.682 17.848 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.936 20.150 17.077 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.709 21.914 18.078 1.00 0.00 O ATOM 0 H GLU A 15 32.787 19.838 21.523 1.00 0.00 H new ATOM 0 HA GLU A 15 30.437 19.721 19.896 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.977 18.100 19.874 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.700 17.960 18.682 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.390 20.432 19.244 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.495 19.394 17.836 1.00 0.00 H new ATOM 216 N LEU A 16 30.874 17.286 22.136 1.00 0.00 N ATOM 217 CA LEU A 16 30.209 16.183 22.830 1.00 0.00 C ATOM 218 C LEU A 16 28.937 16.727 23.501 1.00 0.00 C ATOM 219 O LEU A 16 27.884 16.098 23.399 1.00 0.00 O ATOM 220 CB LEU A 16 31.161 15.518 23.854 1.00 0.00 C ATOM 221 CG LEU A 16 31.650 14.146 23.365 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.870 13.695 24.173 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.559 13.078 23.521 1.00 0.00 C ATOM 0 H LEU A 16 31.753 17.560 22.576 1.00 0.00 H new ATOM 0 HA LEU A 16 29.932 15.407 22.117 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.018 16.168 24.031 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.647 15.403 24.808 1.00 0.00 H new ATOM 0 HG LEU A 16 31.908 14.254 22.312 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.204 12.721 23.814 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.674 14.421 24.054 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.601 13.621 25.227 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.936 12.119 23.166 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.281 12.993 24.571 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.685 13.363 22.936 1.00 0.00 H new ATOM 235 N HIS A 17 28.990 17.921 24.102 1.00 0.00 N ATOM 236 CA HIS A 17 27.829 18.581 24.704 1.00 0.00 C ATOM 237 C HIS A 17 26.772 18.835 23.617 1.00 0.00 C ATOM 238 O HIS A 17 25.566 18.708 23.859 1.00 0.00 O ATOM 239 CB HIS A 17 28.304 19.870 25.395 1.00 0.00 C ATOM 240 CG HIS A 17 27.265 20.499 26.294 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.461 21.577 25.983 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.007 20.145 27.593 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.730 21.863 27.077 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.044 21.036 28.084 1.00 0.00 N ATOM 0 H HIS A 17 29.851 18.461 24.184 1.00 0.00 H new ATOM 0 HA HIS A 17 27.360 17.954 25.462 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.194 19.649 25.984 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.597 20.593 24.633 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.462 19.330 28.137 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.993 22.650 27.135 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.656 21.052 29.027 1.00 0.00 H new ATOM 252 N LYS A 18 27.216 19.142 22.379 1.00 0.00 N ATOM 253 CA LYS A 18 26.395 19.356 21.175 1.00 0.00 C ATOM 254 C LYS A 18 25.691 18.024 20.868 1.00 0.00 C ATOM 255 O LYS A 18 24.469 18.004 20.788 1.00 0.00 O ATOM 256 CB LYS A 18 27.317 19.762 20.013 1.00 0.00 C ATOM 257 CG LYS A 18 27.079 21.111 19.322 1.00 0.00 C ATOM 258 CD LYS A 18 28.224 21.241 18.303 1.00 0.00 C ATOM 259 CE LYS A 18 28.269 22.500 17.441 1.00 0.00 C ATOM 260 NZ LYS A 18 29.465 22.416 16.571 1.00 0.00 N ATOM 0 H LYS A 18 28.211 19.252 22.186 1.00 0.00 H new ATOM 0 HA LYS A 18 25.657 20.145 21.320 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.341 19.758 20.386 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.252 18.984 19.252 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.107 21.137 18.829 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.094 21.931 20.040 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.166 21.174 18.847 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.179 20.380 17.636 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.364 22.582 16.838 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.316 23.390 18.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.295 22.951 15.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.285 22.818 17.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.655 21.421 16.338 1.00 0.00 H new ATOM 274 N LEU A 19 26.432 16.907 20.768 1.00 0.00 N ATOM 275 CA LEU A 19 25.887 15.560 20.535 1.00 0.00 C ATOM 276 C LEU A 19 24.885 15.140 21.626 1.00 0.00 C ATOM 277 O LEU A 19 23.948 14.395 21.350 1.00 0.00 O ATOM 278 CB LEU A 19 27.024 14.521 20.447 1.00 0.00 C ATOM 279 CG LEU A 19 27.998 14.656 19.263 1.00 0.00 C ATOM 280 CD1 LEU A 19 29.141 13.656 19.435 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.321 14.381 17.920 1.00 0.00 C ATOM 0 H LEU A 19 27.449 16.917 20.849 1.00 0.00 H new ATOM 0 HA LEU A 19 25.352 15.596 19.586 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.602 14.571 21.370 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.575 13.529 20.406 1.00 0.00 H new ATOM 0 HG LEU A 19 28.363 15.683 19.259 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.834 13.748 18.598 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.668 13.862 20.367 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.738 12.644 19.463 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.050 14.489 17.116 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.922 13.367 17.915 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.508 15.091 17.770 1.00 0.00 H new ATOM 293 N GLN A 20 25.083 15.584 22.872 1.00 0.00 N ATOM 294 CA GLN A 20 24.229 15.312 24.037 1.00 0.00 C ATOM 295 C GLN A 20 22.946 16.174 24.093 1.00 0.00 C ATOM 296 O GLN A 20 21.915 15.735 24.613 1.00 0.00 O ATOM 297 CB GLN A 20 25.096 15.499 25.295 1.00 0.00 C ATOM 298 CG GLN A 20 24.508 14.923 26.590 1.00 0.00 C ATOM 299 CD GLN A 20 25.525 15.025 27.731 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.991 16.097 28.079 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.905 13.932 28.362 1.00 0.00 N ATOM 0 H GLN A 20 25.882 16.172 23.109 1.00 0.00 H new ATOM 0 HA GLN A 20 23.857 14.290 23.965 1.00 0.00 H new ATOM 0 HB2 GLN A 20 26.067 15.036 25.119 1.00 0.00 H new ATOM 0 HB3 GLN A 20 25.273 16.565 25.439 1.00 0.00 H new ATOM 0 HG2 GLN A 20 23.599 15.463 26.855 1.00 0.00 H new ATOM 0 HG3 GLN A 20 24.227 13.881 26.437 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.527 13.026 28.086 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.577 13.992 29.127 1.00 0.00 H new ATOM 310 N THR A 21 22.977 17.389 23.530 1.00 0.00 N ATOM 311 CA THR A 21 21.854 18.354 23.469 1.00 0.00 C ATOM 312 C THR A 21 21.011 18.226 22.200 1.00 0.00 C ATOM 313 O THR A 21 19.785 18.154 22.285 1.00 0.00 O ATOM 314 CB THR A 21 22.324 19.818 23.611 1.00 0.00 C ATOM 315 OG1 THR A 21 23.467 20.082 22.834 1.00 0.00 O ATOM 316 CG2 THR A 21 22.699 20.173 25.047 1.00 0.00 C ATOM 0 H THR A 21 23.820 17.749 23.083 1.00 0.00 H new ATOM 0 HA THR A 21 21.228 18.093 24.323 1.00 0.00 H new ATOM 0 HB THR A 21 21.474 20.413 23.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.232 19.590 23.199 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.022 21.213 25.092 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.833 20.034 25.694 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.510 19.526 25.382 1.00 0.00 H new ATOM 324 N TYR A 22 21.650 18.131 21.029 1.00 0.00 N ATOM 325 CA TYR A 22 21.047 18.050 19.685 1.00 0.00 C ATOM 326 C TYR A 22 19.846 17.080 19.558 1.00 0.00 C ATOM 327 O TYR A 22 18.838 17.485 18.968 1.00 0.00 O ATOM 328 CB TYR A 22 22.161 17.784 18.667 1.00 0.00 C ATOM 329 CG TYR A 22 21.800 17.793 17.191 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.242 18.947 16.603 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.126 16.687 16.373 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.014 19.007 15.214 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.898 16.738 14.983 1.00 0.00 C ATOM 334 CZ TYR A 22 21.356 17.902 14.401 1.00 0.00 C ATOM 335 OH TYR A 22 21.173 17.953 13.056 1.00 0.00 O ATOM 0 H TYR A 22 22.669 18.107 20.987 1.00 0.00 H new ATOM 0 HA TYR A 22 20.581 19.012 19.472 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.941 18.529 18.824 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.598 16.812 18.897 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.987 19.793 17.224 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.552 15.799 16.815 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.580 19.892 14.773 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.138 15.886 14.364 1.00 0.00 H new ATOM 0 HH TYR A 22 21.463 17.107 12.654 1.00 0.00 H new ATOM 345 N PRO A 23 19.863 15.843 20.116 1.00 0.00 N ATOM 346 CA PRO A 23 18.727 14.909 20.076 1.00 0.00 C ATOM 347 C PRO A 23 17.463 15.369 20.831 1.00 0.00 C ATOM 348 O PRO A 23 16.416 14.732 20.691 1.00 0.00 O ATOM 349 CB PRO A 23 19.242 13.599 20.691 1.00 0.00 C ATOM 350 CG PRO A 23 20.760 13.693 20.601 1.00 0.00 C ATOM 351 CD PRO A 23 20.982 15.194 20.778 1.00 0.00 C ATOM 0 HA PRO A 23 18.402 14.818 19.040 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.914 13.492 21.725 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.867 12.733 20.146 1.00 0.00 H new ATOM 0 HG2 PRO A 23 21.254 13.111 21.379 1.00 0.00 H new ATOM 0 HG3 PRO A 23 21.138 13.332 19.644 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.020 15.461 21.834 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.930 15.503 20.337 1.00 0.00 H new ATOM 359 N ARG A 24 17.555 16.447 21.631 1.00 0.00 N ATOM 360 CA ARG A 24 16.456 17.037 22.419 1.00 0.00 C ATOM 361 C ARG A 24 16.153 18.477 22.003 1.00 0.00 C ATOM 362 O ARG A 24 14.982 18.834 21.908 1.00 0.00 O ATOM 363 CB ARG A 24 16.788 16.927 23.929 1.00 0.00 C ATOM 364 CG ARG A 24 15.524 16.980 24.808 1.00 0.00 C ATOM 365 CD ARG A 24 15.850 16.903 26.309 1.00 0.00 C ATOM 366 NE ARG A 24 14.627 16.732 27.126 1.00 0.00 N ATOM 367 CZ ARG A 24 14.537 16.293 28.373 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.584 15.959 29.080 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.378 16.186 28.956 1.00 0.00 N ATOM 0 H ARG A 24 18.433 16.952 21.751 1.00 0.00 H new ATOM 0 HA ARG A 24 15.545 16.473 22.218 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.319 15.994 24.115 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.459 17.738 24.212 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.981 17.903 24.604 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.863 16.156 24.540 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.529 16.070 26.492 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.369 17.811 26.616 1.00 0.00 H new ATOM 0 HE ARG A 24 13.747 16.982 26.674 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.517 16.032 28.675 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.468 15.626 30.037 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.528 16.441 28.453 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.319 15.847 29.916 1.00 0.00 H new ATOM 383 N THR A 25 17.175 19.295 21.733 1.00 0.00 N ATOM 384 CA THR A 25 17.028 20.687 21.296 1.00 0.00 C ATOM 385 C THR A 25 18.177 21.174 20.409 1.00 0.00 C ATOM 386 O THR A 25 19.325 20.783 20.585 1.00 0.00 O ATOM 387 CB THR A 25 16.836 21.625 22.500 1.00 0.00 C ATOM 388 OG1 THR A 25 16.804 22.962 22.034 1.00 0.00 O ATOM 389 CG2 THR A 25 17.943 21.545 23.566 1.00 0.00 C ATOM 0 H THR A 25 18.149 19.002 21.814 1.00 0.00 H new ATOM 0 HA THR A 25 16.131 20.713 20.677 1.00 0.00 H new ATOM 0 HB THR A 25 15.908 21.306 22.974 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.873 23.242 21.907 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.721 22.241 24.374 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.993 20.531 23.964 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.901 21.805 23.116 1.00 0.00 H new ATOM 397 N ASN A 26 17.838 22.044 19.453 1.00 0.00 N ATOM 398 CA ASN A 26 18.747 22.689 18.500 1.00 0.00 C ATOM 399 C ASN A 26 18.573 24.239 18.518 1.00 0.00 C ATOM 400 O ASN A 26 19.389 24.973 17.959 1.00 0.00 O ATOM 401 CB ASN A 26 18.540 22.082 17.092 1.00 0.00 C ATOM 402 CG ASN A 26 17.155 22.315 16.520 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.568 23.381 16.610 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.574 21.324 15.896 1.00 0.00 N ATOM 0 H ASN A 26 16.870 22.333 19.316 1.00 0.00 H new ATOM 0 HA ASN A 26 19.778 22.496 18.796 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.279 22.506 16.412 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.728 21.009 17.138 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.645 21.449 15.494 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.050 20.426 15.811 1.00 0.00 H new ATOM 411 N THR A 27 17.509 24.735 19.169 1.00 0.00 N ATOM 412 CA THR A 27 17.097 26.142 19.320 1.00 0.00 C ATOM 413 C THR A 27 16.394 26.313 20.668 1.00 0.00 C ATOM 414 O THR A 27 15.671 25.428 21.123 1.00 0.00 O ATOM 415 CB THR A 27 16.157 26.583 18.180 1.00 0.00 C ATOM 416 OG1 THR A 27 15.271 25.569 17.765 1.00 0.00 O ATOM 417 CG2 THR A 27 16.912 27.049 16.938 1.00 0.00 C ATOM 0 H THR A 27 16.858 24.109 19.644 1.00 0.00 H new ATOM 0 HA THR A 27 17.987 26.770 19.276 1.00 0.00 H new ATOM 0 HB THR A 27 15.596 27.410 18.615 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.779 24.839 17.354 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.199 27.347 16.169 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.545 27.898 17.194 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.532 26.235 16.562 1.00 0.00 H new ATOM 425 N GLY A 28 16.623 27.444 21.342 1.00 0.00 N ATOM 426 CA GLY A 28 16.040 27.754 22.659 1.00 0.00 C ATOM 427 C GLY A 28 17.044 28.400 23.623 1.00 0.00 C ATOM 428 O GLY A 28 16.782 29.471 24.166 1.00 0.00 O ATOM 0 H GLY A 28 17.228 28.184 20.986 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.191 28.424 22.525 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.655 26.837 23.105 1.00 0.00 H new ATOM 432 N SER A 29 18.199 27.758 23.829 1.00 0.00 N ATOM 433 CA SER A 29 19.296 28.244 24.678 1.00 0.00 C ATOM 434 C SER A 29 20.462 28.700 23.795 1.00 0.00 C ATOM 435 O SER A 29 21.034 27.887 23.073 1.00 0.00 O ATOM 436 CB SER A 29 19.766 27.144 25.649 1.00 0.00 C ATOM 437 OG SER A 29 18.764 26.850 26.611 1.00 0.00 O ATOM 0 H SER A 29 18.404 26.857 23.397 1.00 0.00 H new ATOM 0 HA SER A 29 18.935 29.086 25.269 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.013 26.242 25.089 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.677 27.465 26.154 1.00 0.00 H new ATOM 0 HG SER A 29 19.086 26.148 27.214 1.00 0.00 H new ATOM 443 N GLY A 30 20.784 30.000 23.790 1.00 0.00 N ATOM 444 CA GLY A 30 21.858 30.579 22.972 1.00 0.00 C ATOM 445 C GLY A 30 21.633 32.063 22.664 1.00 0.00 C ATOM 446 O GLY A 30 20.945 32.762 23.409 1.00 0.00 O ATOM 0 H GLY A 30 20.298 30.690 24.363 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.809 30.460 23.491 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.935 30.026 22.036 1.00 0.00 H new ATOM 450 N THR A 31 22.303 32.577 21.625 1.00 0.00 N ATOM 451 CA THR A 31 22.177 33.979 21.172 1.00 0.00 C ATOM 452 C THR A 31 20.743 34.291 20.675 1.00 0.00 C ATOM 453 O THR A 31 20.228 33.528 19.852 1.00 0.00 O ATOM 454 CB THR A 31 23.227 34.322 20.095 1.00 0.00 C ATOM 455 OG1 THR A 31 23.090 35.673 19.728 1.00 0.00 O ATOM 456 CG2 THR A 31 23.192 33.493 18.807 1.00 0.00 C ATOM 0 H THR A 31 22.957 32.030 21.065 1.00 0.00 H new ATOM 0 HA THR A 31 22.371 34.615 22.036 1.00 0.00 H new ATOM 0 HB THR A 31 24.178 34.088 20.574 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.757 35.896 19.045 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.979 33.833 18.134 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.349 32.441 19.047 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.223 33.614 18.323 1.00 0.00 H new ATOM 464 N PRO A 32 20.070 35.367 21.149 1.00 0.00 N ATOM 465 CA PRO A 32 18.694 35.726 20.765 1.00 0.00 C ATOM 466 C PRO A 32 18.412 36.044 19.272 1.00 0.00 C ATOM 467 O PRO A 32 17.251 36.236 18.913 1.00 0.00 O ATOM 468 CB PRO A 32 18.336 36.975 21.584 1.00 0.00 C ATOM 469 CG PRO A 32 19.299 36.934 22.762 1.00 0.00 C ATOM 470 CD PRO A 32 20.547 36.301 22.160 1.00 0.00 C ATOM 0 HA PRO A 32 18.096 34.835 20.958 1.00 0.00 H new ATOM 0 HB2 PRO A 32 18.461 37.886 20.998 1.00 0.00 H new ATOM 0 HB3 PRO A 32 17.298 36.950 21.916 1.00 0.00 H new ATOM 0 HG2 PRO A 32 19.501 37.931 23.154 1.00 0.00 H new ATOM 0 HG3 PRO A 32 18.903 36.341 23.587 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.195 37.058 21.718 1.00 0.00 H new ATOM 0 HD3 PRO A 32 21.131 35.787 22.923 1.00 0.00 H new HETATM 478 N NH2 A 33 19.418 36.145 18.401 1.00 0.00 N TER 481 NH2 A 33