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 17 HIS : no HE2:sc= 1.03 K(o=1.9,f=-6.2!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.924 K(o=1.9,f=-2.6) USER MOD Set 2.1: A 3 ASN : amide:sc= -0.332 K(o=-0.33,f=-3.4!) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0555 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00381 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00266 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 66:sc= 1.33 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 85:sc= 1.24 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 169:sc= 1.21 USER MOD Single : A 26 ASN : amide:sc= 0.299 K(o=0.3,f=-3.5!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0377 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 43.987 29.996 22.211 1.00 0.00 N ATOM 2 CA CYS A 1 44.256 28.607 22.648 1.00 0.00 C ATOM 3 C CYS A 1 45.638 28.580 23.280 1.00 0.00 C ATOM 4 O CYS A 1 46.545 29.161 22.695 1.00 0.00 O ATOM 5 CB CYS A 1 44.208 27.610 21.473 1.00 0.00 C ATOM 6 SG CYS A 1 44.916 25.978 21.842 1.00 0.00 S ATOM 0 H1 CYS A 1 43.520 29.983 21.282 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.368 30.464 22.903 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.884 30.518 22.141 1.00 0.00 H new ATOM 0 HA CYS A 1 43.486 28.304 23.357 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.171 27.481 21.164 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.741 28.040 20.625 1.00 0.00 H new ATOM 11 N SER A 2 45.787 27.954 24.451 1.00 0.00 N ATOM 12 CA SER A 2 47.060 27.836 25.181 1.00 0.00 C ATOM 13 C SER A 2 47.738 26.470 24.995 1.00 0.00 C ATOM 14 O SER A 2 48.840 26.404 24.465 1.00 0.00 O ATOM 15 CB SER A 2 46.818 28.151 26.662 1.00 0.00 C ATOM 16 OG SER A 2 45.786 27.323 27.180 1.00 0.00 O ATOM 0 H SER A 2 45.009 27.503 24.932 1.00 0.00 H new ATOM 0 HA SER A 2 47.758 28.561 24.762 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.736 27.996 27.228 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.545 29.200 26.778 1.00 0.00 H new ATOM 0 HG SER A 2 45.642 27.533 28.126 1.00 0.00 H new ATOM 22 N ASN A 3 47.082 25.373 25.388 1.00 0.00 N ATOM 23 CA ASN A 3 47.580 23.994 25.280 1.00 0.00 C ATOM 24 C ASN A 3 46.682 23.190 24.327 1.00 0.00 C ATOM 25 O ASN A 3 45.521 22.947 24.647 1.00 0.00 O ATOM 26 CB ASN A 3 47.656 23.376 26.689 1.00 0.00 C ATOM 27 CG ASN A 3 48.238 21.966 26.716 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.364 21.279 25.714 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.641 21.498 27.875 1.00 0.00 N ATOM 0 H ASN A 3 46.153 25.421 25.807 1.00 0.00 H new ATOM 0 HA ASN A 3 48.584 23.978 24.857 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.262 24.021 27.325 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.655 23.353 27.119 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.055 20.568 27.933 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.540 22.065 28.717 1.00 0.00 H new ATOM 36 N LEU A 4 47.208 22.795 23.162 1.00 0.00 N ATOM 37 CA LEU A 4 46.511 22.066 22.093 1.00 0.00 C ATOM 38 C LEU A 4 45.570 20.955 22.582 1.00 0.00 C ATOM 39 O LEU A 4 44.378 21.008 22.277 1.00 0.00 O ATOM 40 CB LEU A 4 47.524 21.509 21.070 1.00 0.00 C ATOM 41 CG LEU A 4 48.320 22.572 20.291 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.367 21.879 19.419 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.429 23.419 19.380 1.00 0.00 C ATOM 0 H LEU A 4 48.182 22.984 22.926 1.00 0.00 H new ATOM 0 HA LEU A 4 45.864 22.801 21.614 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.228 20.863 21.595 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.988 20.883 20.356 1.00 0.00 H new ATOM 0 HG LEU A 4 48.782 23.230 21.027 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.933 22.628 18.865 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.045 21.306 20.051 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.870 21.208 18.718 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.040 24.153 18.854 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.932 22.774 18.655 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.680 23.934 19.981 1.00 0.00 H new ATOM 55 N SER A 5 46.069 19.972 23.341 1.00 0.00 N ATOM 56 CA SER A 5 45.245 18.879 23.900 1.00 0.00 C ATOM 57 C SER A 5 44.055 19.416 24.712 1.00 0.00 C ATOM 58 O SER A 5 42.913 19.016 24.474 1.00 0.00 O ATOM 59 CB SER A 5 46.089 17.875 24.698 1.00 0.00 C ATOM 60 OG SER A 5 46.992 18.500 25.596 1.00 0.00 O ATOM 0 H SER A 5 47.056 19.907 23.589 1.00 0.00 H new ATOM 0 HA SER A 5 44.825 18.331 23.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.426 17.216 25.258 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.650 17.248 24.005 1.00 0.00 H new ATOM 0 HG SER A 5 47.501 17.815 26.078 1.00 0.00 H new ATOM 66 N THR A 6 44.292 20.353 25.629 1.00 0.00 N ATOM 67 CA THR A 6 43.253 20.995 26.462 1.00 0.00 C ATOM 68 C THR A 6 42.258 21.788 25.593 1.00 0.00 C ATOM 69 O THR A 6 41.057 21.746 25.848 1.00 0.00 O ATOM 70 CB THR A 6 43.883 21.920 27.511 1.00 0.00 C ATOM 71 OG1 THR A 6 45.022 21.325 28.095 1.00 0.00 O ATOM 72 CG2 THR A 6 42.921 22.238 28.652 1.00 0.00 C ATOM 0 H THR A 6 45.231 20.701 25.825 1.00 0.00 H new ATOM 0 HA THR A 6 42.710 20.202 26.977 1.00 0.00 H new ATOM 0 HB THR A 6 44.145 22.833 26.977 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.406 21.935 28.759 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.412 22.896 29.369 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.035 22.732 28.254 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.628 21.313 29.149 1.00 0.00 H new ATOM 80 N CYS A 7 42.727 22.487 24.555 1.00 0.00 N ATOM 81 CA CYS A 7 41.888 23.252 23.620 1.00 0.00 C ATOM 82 C CYS A 7 40.947 22.310 22.840 1.00 0.00 C ATOM 83 O CYS A 7 39.752 22.587 22.765 1.00 0.00 O ATOM 84 CB CYS A 7 42.757 24.051 22.649 1.00 0.00 C ATOM 85 SG CYS A 7 43.812 25.309 23.413 1.00 0.00 S ATOM 0 H CYS A 7 43.721 22.540 24.334 1.00 0.00 H new ATOM 0 HA CYS A 7 41.282 23.949 24.199 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.390 23.356 22.097 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.107 24.538 21.922 1.00 0.00 H new ATOM 90 N VAL A 8 41.488 21.225 22.269 1.00 0.00 N ATOM 91 CA VAL A 8 40.701 20.206 21.532 1.00 0.00 C ATOM 92 C VAL A 8 39.648 19.647 22.499 1.00 0.00 C ATOM 93 O VAL A 8 38.481 19.608 22.121 1.00 0.00 O ATOM 94 CB VAL A 8 41.597 19.120 20.923 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.791 17.934 20.371 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.409 19.705 19.759 1.00 0.00 C ATOM 0 H VAL A 8 42.487 21.022 22.301 1.00 0.00 H new ATOM 0 HA VAL A 8 40.199 20.658 20.677 1.00 0.00 H new ATOM 0 HB VAL A 8 42.243 18.766 21.726 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.473 17.194 19.952 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.214 17.480 21.177 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.114 18.285 19.593 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.043 18.928 19.331 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.730 20.081 18.994 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.032 20.522 20.124 1.00 0.00 H new ATOM 106 N LEU A 9 40.033 19.276 23.728 1.00 0.00 N ATOM 107 CA LEU A 9 39.114 18.730 24.729 1.00 0.00 C ATOM 108 C LEU A 9 37.991 19.763 25.029 1.00 0.00 C ATOM 109 O LEU A 9 36.840 19.380 25.212 1.00 0.00 O ATOM 110 CB LEU A 9 39.927 18.362 25.987 1.00 0.00 C ATOM 111 CG LEU A 9 39.105 17.773 27.146 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.407 16.467 26.765 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.041 17.492 28.323 1.00 0.00 C ATOM 0 H LEU A 9 40.997 19.348 24.055 1.00 0.00 H new ATOM 0 HA LEU A 9 38.625 17.828 24.362 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.697 17.643 25.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.440 19.255 26.343 1.00 0.00 H new ATOM 0 HG LEU A 9 38.337 18.502 27.406 1.00 0.00 H new ATOM 0 HD11 LEU A 9 37.841 16.094 27.619 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.729 16.647 25.931 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.153 15.727 26.473 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.469 17.074 29.151 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.808 16.781 28.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.514 18.421 28.641 1.00 0.00 H new ATOM 125 N GLY A 10 38.311 21.066 25.038 1.00 0.00 N ATOM 126 CA GLY A 10 37.348 22.159 25.262 1.00 0.00 C ATOM 127 C GLY A 10 36.341 22.235 24.123 1.00 0.00 C ATOM 128 O GLY A 10 35.138 22.183 24.373 1.00 0.00 O ATOM 0 H GLY A 10 39.264 21.397 24.887 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.825 22.001 26.205 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.880 23.107 25.347 1.00 0.00 H new ATOM 132 N LYS A 11 36.800 22.293 22.867 1.00 0.00 N ATOM 133 CA LYS A 11 35.906 22.317 21.683 1.00 0.00 C ATOM 134 C LYS A 11 35.072 21.022 21.654 1.00 0.00 C ATOM 135 O LYS A 11 33.864 21.097 21.433 1.00 0.00 O ATOM 136 CB LYS A 11 36.666 22.515 20.360 1.00 0.00 C ATOM 137 CG LYS A 11 37.552 23.771 20.244 1.00 0.00 C ATOM 138 CD LYS A 11 36.854 25.137 20.387 1.00 0.00 C ATOM 139 CE LYS A 11 35.942 25.583 19.227 1.00 0.00 C ATOM 140 NZ LYS A 11 36.653 25.809 17.941 1.00 0.00 N ATOM 0 H LYS A 11 37.793 22.325 22.634 1.00 0.00 H new ATOM 0 HA LYS A 11 35.248 23.180 21.779 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.295 21.640 20.196 1.00 0.00 H new ATOM 0 HB3 LYS A 11 35.937 22.539 19.550 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.330 23.707 21.004 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.050 23.745 19.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.257 25.118 21.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.623 25.897 20.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.172 24.827 19.075 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.433 26.503 19.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.971 26.106 17.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.370 26.552 18.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.117 24.928 17.641 1.00 0.00 H new ATOM 154 N LEU A 12 35.681 19.866 21.942 1.00 0.00 N ATOM 155 CA LEU A 12 35.025 18.551 21.994 1.00 0.00 C ATOM 156 C LEU A 12 33.964 18.521 23.128 1.00 0.00 C ATOM 157 O LEU A 12 32.921 17.907 22.933 1.00 0.00 O ATOM 158 CB LEU A 12 36.083 17.457 22.192 1.00 0.00 C ATOM 159 CG LEU A 12 35.537 16.020 22.173 1.00 0.00 C ATOM 160 CD1 LEU A 12 34.905 15.645 20.830 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.683 15.040 22.447 1.00 0.00 C ATOM 0 H LEU A 12 36.678 19.817 22.153 1.00 0.00 H new ATOM 0 HA LEU A 12 34.508 18.366 21.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.837 17.555 21.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.587 17.627 23.144 1.00 0.00 H new ATOM 0 HG LEU A 12 34.765 15.964 22.940 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.537 14.620 20.875 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.076 16.319 20.617 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.652 15.728 20.041 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.300 14.020 22.434 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.448 15.150 21.678 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.118 15.252 23.424 1.00 0.00 H new ATOM 173 N SER A 13 34.170 19.231 24.240 1.00 0.00 N ATOM 174 CA SER A 13 33.189 19.322 25.333 1.00 0.00 C ATOM 175 C SER A 13 31.949 20.051 24.804 1.00 0.00 C ATOM 176 O SER A 13 30.822 19.614 25.049 1.00 0.00 O ATOM 177 CB SER A 13 33.763 20.023 26.561 1.00 0.00 C ATOM 178 OG SER A 13 34.868 19.299 27.068 1.00 0.00 O ATOM 0 H SER A 13 35.024 19.762 24.412 1.00 0.00 H new ATOM 0 HA SER A 13 32.920 18.317 25.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.072 21.035 26.299 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.995 20.113 27.329 1.00 0.00 H new ATOM 0 HG SER A 13 35.602 19.326 26.419 1.00 0.00 H new ATOM 184 N GLN A 14 32.132 21.149 24.049 1.00 0.00 N ATOM 185 CA GLN A 14 31.028 21.907 23.443 1.00 0.00 C ATOM 186 C GLN A 14 30.331 21.015 22.398 1.00 0.00 C ATOM 187 O GLN A 14 29.111 20.990 22.312 1.00 0.00 O ATOM 188 CB GLN A 14 31.549 23.192 22.788 1.00 0.00 C ATOM 189 CG GLN A 14 32.189 24.188 23.770 1.00 0.00 C ATOM 190 CD GLN A 14 32.752 25.429 23.070 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.927 25.528 22.731 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.943 26.441 22.847 1.00 0.00 N ATOM 0 H GLN A 14 33.053 21.535 23.843 1.00 0.00 H new ATOM 0 HA GLN A 14 30.316 22.194 24.217 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.284 22.926 22.028 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.723 23.685 22.275 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.445 24.496 24.505 1.00 0.00 H new ATOM 0 HG3 GLN A 14 32.990 23.690 24.317 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.962 26.380 23.121 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.296 27.287 22.400 1.00 0.00 H new ATOM 201 N GLU A 15 31.106 20.240 21.626 1.00 0.00 N ATOM 202 CA GLU A 15 30.634 19.280 20.618 1.00 0.00 C ATOM 203 C GLU A 15 29.796 18.130 21.230 1.00 0.00 C ATOM 204 O GLU A 15 28.756 17.777 20.662 1.00 0.00 O ATOM 205 CB GLU A 15 31.846 18.771 19.824 1.00 0.00 C ATOM 206 CG GLU A 15 31.526 18.221 18.419 1.00 0.00 C ATOM 207 CD GLU A 15 32.582 18.664 17.379 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.656 18.036 17.268 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.309 19.679 16.687 1.00 0.00 O ATOM 0 H GLU A 15 32.124 20.266 21.690 1.00 0.00 H new ATOM 0 HA GLU A 15 29.948 19.787 19.939 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.563 19.586 19.723 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.335 17.986 20.401 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.484 17.132 18.455 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.541 18.568 18.108 1.00 0.00 H new ATOM 216 N LEU A 16 30.181 17.629 22.403 1.00 0.00 N ATOM 217 CA LEU A 16 29.455 16.609 23.150 1.00 0.00 C ATOM 218 C LEU A 16 28.184 17.202 23.792 1.00 0.00 C ATOM 219 O LEU A 16 27.111 16.619 23.704 1.00 0.00 O ATOM 220 CB LEU A 16 30.404 16.004 24.199 1.00 0.00 C ATOM 221 CG LEU A 16 29.844 14.774 24.941 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.693 13.554 24.025 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.786 14.382 26.084 1.00 0.00 C ATOM 0 H LEU A 16 31.034 17.933 22.872 1.00 0.00 H new ATOM 0 HA LEU A 16 29.122 15.817 22.479 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.335 15.722 23.707 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.651 16.772 24.932 1.00 0.00 H new ATOM 0 HG LEU A 16 28.860 15.058 25.313 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.295 12.716 24.598 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.010 13.793 23.210 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.666 13.284 23.615 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.385 13.512 26.604 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.769 14.141 25.679 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.876 15.214 26.783 1.00 0.00 H new ATOM 235 N HIS A 17 28.293 18.388 24.407 1.00 0.00 N ATOM 236 CA HIS A 17 27.140 19.077 25.009 1.00 0.00 C ATOM 237 C HIS A 17 26.057 19.375 23.954 1.00 0.00 C ATOM 238 O HIS A 17 24.898 19.057 24.191 1.00 0.00 O ATOM 239 CB HIS A 17 27.595 20.340 25.744 1.00 0.00 C ATOM 240 CG HIS A 17 28.281 20.076 27.065 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.089 18.997 27.898 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.164 20.916 27.692 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.841 19.179 28.999 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.500 20.346 28.929 1.00 0.00 N ATOM 0 H HIS A 17 29.174 18.894 24.501 1.00 0.00 H new ATOM 0 HA HIS A 17 26.686 18.415 25.746 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.275 20.897 25.099 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.728 20.977 25.919 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.482 18.198 27.713 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.536 21.852 27.302 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.905 18.484 29.823 1.00 0.00 H new ATOM 252 N LYS A 18 26.417 19.935 22.784 1.00 0.00 N ATOM 253 CA LYS A 18 25.416 20.206 21.721 1.00 0.00 C ATOM 254 C LYS A 18 24.771 18.897 21.181 1.00 0.00 C ATOM 255 O LYS A 18 23.674 18.947 20.628 1.00 0.00 O ATOM 256 CB LYS A 18 26.000 21.078 20.589 1.00 0.00 C ATOM 257 CG LYS A 18 26.959 20.375 19.626 1.00 0.00 C ATOM 258 CD LYS A 18 27.536 21.313 18.557 1.00 0.00 C ATOM 259 CE LYS A 18 28.458 20.519 17.613 1.00 0.00 C ATOM 260 NZ LYS A 18 29.265 21.392 16.718 1.00 0.00 N ATOM 0 H LYS A 18 27.372 20.206 22.548 1.00 0.00 H new ATOM 0 HA LYS A 18 24.613 20.783 22.180 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.173 21.489 20.011 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.523 21.921 21.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.778 19.935 20.195 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.435 19.554 19.136 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.728 21.774 17.989 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.093 22.121 19.031 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.129 19.898 18.207 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.854 19.845 17.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.865 20.802 16.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.630 21.967 16.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.865 22.018 17.292 1.00 0.00 H new ATOM 274 N LEU A 19 25.420 17.744 21.385 1.00 0.00 N ATOM 275 CA LEU A 19 24.908 16.419 21.009 1.00 0.00 C ATOM 276 C LEU A 19 23.880 15.943 22.050 1.00 0.00 C ATOM 277 O LEU A 19 22.853 15.381 21.682 1.00 0.00 O ATOM 278 CB LEU A 19 26.072 15.451 20.750 1.00 0.00 C ATOM 279 CG LEU A 19 25.659 14.049 20.296 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.800 14.050 19.033 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.917 13.231 20.004 1.00 0.00 C ATOM 0 H LEU A 19 26.338 17.705 21.827 1.00 0.00 H new ATOM 0 HA LEU A 19 24.366 16.466 20.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.724 15.885 19.991 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.661 15.362 21.663 1.00 0.00 H new ATOM 0 HG LEU A 19 25.065 13.622 21.104 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.543 13.025 18.767 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.887 14.618 19.214 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.356 14.508 18.215 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.633 12.230 19.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.493 13.718 19.217 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.523 13.161 20.907 1.00 0.00 H new ATOM 293 N GLN A 20 24.103 16.220 23.354 1.00 0.00 N ATOM 294 CA GLN A 20 23.166 15.859 24.440 1.00 0.00 C ATOM 295 C GLN A 20 21.823 16.588 24.265 1.00 0.00 C ATOM 296 O GLN A 20 20.760 15.999 24.489 1.00 0.00 O ATOM 297 CB GLN A 20 23.738 16.247 25.817 1.00 0.00 C ATOM 298 CG GLN A 20 24.942 15.422 26.285 1.00 0.00 C ATOM 299 CD GLN A 20 25.473 15.942 27.620 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.419 16.714 27.691 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.876 15.568 28.731 1.00 0.00 N ATOM 0 H GLN A 20 24.940 16.701 23.683 1.00 0.00 H new ATOM 0 HA GLN A 20 23.020 14.780 24.389 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.028 17.297 25.788 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.945 16.155 26.560 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.654 14.376 26.386 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.731 15.464 25.534 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.085 14.925 28.693 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.204 15.921 29.630 1.00 0.00 H new ATOM 310 N THR A 21 21.868 17.843 23.827 1.00 0.00 N ATOM 311 CA THR A 21 20.697 18.708 23.585 1.00 0.00 C ATOM 312 C THR A 21 20.155 18.665 22.158 1.00 0.00 C ATOM 313 O THR A 21 19.095 19.239 21.915 1.00 0.00 O ATOM 314 CB THR A 21 21.025 20.170 23.914 1.00 0.00 C ATOM 315 OG1 THR A 21 22.104 20.630 23.142 1.00 0.00 O ATOM 316 CG2 THR A 21 21.387 20.361 25.387 1.00 0.00 C ATOM 0 H THR A 21 22.750 18.311 23.620 1.00 0.00 H new ATOM 0 HA THR A 21 19.926 18.307 24.243 1.00 0.00 H new ATOM 0 HB THR A 21 20.124 20.740 23.687 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.775 20.940 22.272 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.611 21.411 25.573 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.548 20.053 26.011 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.260 19.755 25.629 1.00 0.00 H new ATOM 324 N TYR A 22 20.789 17.938 21.231 1.00 0.00 N ATOM 325 CA TYR A 22 20.462 17.831 19.802 1.00 0.00 C ATOM 326 C TYR A 22 18.951 17.932 19.442 1.00 0.00 C ATOM 327 O TYR A 22 18.606 18.897 18.751 1.00 0.00 O ATOM 328 CB TYR A 22 21.269 16.693 19.150 1.00 0.00 C ATOM 329 CG TYR A 22 21.380 16.677 17.637 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.308 16.214 16.845 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.608 17.005 17.018 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.460 16.061 15.451 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.767 16.858 15.623 1.00 0.00 C ATOM 334 CZ TYR A 22 21.697 16.370 14.839 1.00 0.00 C ATOM 335 OH TYR A 22 21.873 16.163 13.502 1.00 0.00 O ATOM 0 H TYR A 22 21.600 17.369 21.475 1.00 0.00 H new ATOM 0 HA TYR A 22 20.803 18.746 19.319 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.279 16.723 19.559 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.826 15.747 19.463 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.363 15.975 17.310 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.430 17.370 17.616 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.633 15.709 14.852 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.705 17.118 15.155 1.00 0.00 H new ATOM 0 HH TYR A 22 22.781 16.430 13.246 1.00 0.00 H new ATOM 345 N PRO A 23 18.023 17.053 19.893 1.00 0.00 N ATOM 346 CA PRO A 23 16.580 17.158 19.597 1.00 0.00 C ATOM 347 C PRO A 23 15.851 18.402 20.165 1.00 0.00 C ATOM 348 O PRO A 23 14.617 18.450 20.090 1.00 0.00 O ATOM 349 CB PRO A 23 15.948 15.877 20.126 1.00 0.00 C ATOM 350 CG PRO A 23 17.112 14.907 20.268 1.00 0.00 C ATOM 351 CD PRO A 23 18.260 15.826 20.637 1.00 0.00 C ATOM 0 HA PRO A 23 16.472 17.287 18.520 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.452 16.045 21.082 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.194 15.494 19.439 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.926 14.160 21.039 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.306 14.367 19.341 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.283 16.015 21.710 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.220 15.383 20.370 1.00 0.00 H new ATOM 359 N ARG A 24 16.549 19.352 20.819 1.00 0.00 N ATOM 360 CA ARG A 24 16.030 20.597 21.420 1.00 0.00 C ATOM 361 C ARG A 24 16.798 21.826 20.882 1.00 0.00 C ATOM 362 O ARG A 24 16.162 22.863 20.670 1.00 0.00 O ATOM 363 CB ARG A 24 16.072 20.562 22.955 1.00 0.00 C ATOM 364 CG ARG A 24 14.938 19.779 23.635 1.00 0.00 C ATOM 365 CD ARG A 24 15.120 18.250 23.722 1.00 0.00 C ATOM 366 NE ARG A 24 16.237 17.862 24.611 1.00 0.00 N ATOM 367 CZ ARG A 24 16.959 16.754 24.569 1.00 0.00 C ATOM 368 NH1 ARG A 24 16.640 15.745 23.814 1.00 0.00 N ATOM 369 NH2 ARG A 24 18.028 16.643 25.302 1.00 0.00 N ATOM 0 H ARG A 24 17.557 19.264 20.950 1.00 0.00 H new ATOM 0 HA ARG A 24 14.983 20.682 21.128 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.024 20.130 23.264 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.053 21.587 23.324 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.813 20.167 24.646 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.012 19.983 23.098 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.197 17.798 24.085 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.299 17.851 22.724 1.00 0.00 H new ATOM 0 HE ARG A 24 16.480 18.528 25.344 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.807 15.791 23.226 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.222 14.908 23.809 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.311 17.411 25.911 1.00 0.00 H new ATOM 0 HH22 ARG A 24 18.583 15.788 25.268 1.00 0.00 H new ATOM 383 N THR A 25 18.120 21.715 20.665 1.00 0.00 N ATOM 384 CA THR A 25 19.024 22.735 20.108 1.00 0.00 C ATOM 385 C THR A 25 20.450 22.192 19.976 1.00 0.00 C ATOM 386 O THR A 25 20.906 21.419 20.823 1.00 0.00 O ATOM 387 CB THR A 25 19.028 24.040 20.941 1.00 0.00 C ATOM 388 OG1 THR A 25 19.878 24.984 20.333 1.00 0.00 O ATOM 389 CG2 THR A 25 19.468 23.872 22.399 1.00 0.00 C ATOM 0 H THR A 25 18.618 20.853 20.889 1.00 0.00 H new ATOM 0 HA THR A 25 18.642 22.979 19.117 1.00 0.00 H new ATOM 0 HB THR A 25 17.989 24.370 20.962 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.743 25.861 20.749 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.439 24.839 22.902 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.795 23.180 22.905 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.484 23.478 22.429 1.00 0.00 H new ATOM 397 N ASN A 26 21.158 22.579 18.914 1.00 0.00 N ATOM 398 CA ASN A 26 22.534 22.148 18.614 1.00 0.00 C ATOM 399 C ASN A 26 23.393 23.195 17.881 1.00 0.00 C ATOM 400 O ASN A 26 24.550 23.420 18.254 1.00 0.00 O ATOM 401 CB ASN A 26 22.500 20.835 17.814 1.00 0.00 C ATOM 402 CG ASN A 26 21.842 20.909 16.438 1.00 0.00 C ATOM 403 OD1 ASN A 26 21.016 21.759 16.138 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.222 20.048 15.525 1.00 0.00 N ATOM 0 H ASN A 26 20.783 23.220 18.215 1.00 0.00 H new ATOM 0 HA ASN A 26 23.019 22.003 19.579 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.524 20.483 17.687 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.976 20.085 18.406 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.830 20.095 14.585 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.910 19.331 15.755 1.00 0.00 H new ATOM 411 N THR A 27 22.854 23.849 16.844 1.00 0.00 N ATOM 412 CA THR A 27 23.521 24.842 16.004 1.00 0.00 C ATOM 413 C THR A 27 23.401 26.309 16.452 1.00 0.00 C ATOM 414 O THR A 27 24.400 27.026 16.390 1.00 0.00 O ATOM 415 CB THR A 27 22.933 24.776 14.574 1.00 0.00 C ATOM 416 OG1 THR A 27 21.520 24.797 14.637 1.00 0.00 O ATOM 417 CG2 THR A 27 23.338 23.499 13.848 1.00 0.00 C ATOM 0 H THR A 27 21.889 23.688 16.556 1.00 0.00 H new ATOM 0 HA THR A 27 24.576 24.575 16.071 1.00 0.00 H new ATOM 0 HB THR A 27 23.323 25.637 14.031 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.151 24.757 13.730 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.903 23.495 12.849 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.424 23.453 13.771 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.977 22.634 14.404 1.00 0.00 H new ATOM 425 N GLY A 28 22.219 26.724 16.914 1.00 0.00 N ATOM 426 CA GLY A 28 21.924 28.089 17.372 1.00 0.00 C ATOM 427 C GLY A 28 21.784 28.243 18.872 1.00 0.00 C ATOM 428 O GLY A 28 22.532 27.654 19.662 1.00 0.00 O ATOM 0 H GLY A 28 21.414 26.102 16.983 1.00 0.00 H new ATOM 0 HA2 GLY A 28 22.717 28.752 17.026 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.000 28.423 16.899 1.00 0.00 H new ATOM 432 N SER A 29 20.840 29.099 19.300 1.00 0.00 N ATOM 433 CA SER A 29 20.554 29.463 20.695 1.00 0.00 C ATOM 434 C SER A 29 20.390 28.246 21.609 1.00 0.00 C ATOM 435 O SER A 29 19.450 27.461 21.497 1.00 0.00 O ATOM 436 CB SER A 29 19.305 30.337 20.761 1.00 0.00 C ATOM 437 OG SER A 29 19.528 31.540 20.047 1.00 0.00 O ATOM 0 H SER A 29 20.224 29.580 18.645 1.00 0.00 H new ATOM 0 HA SER A 29 21.418 30.018 21.060 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.453 29.804 20.338 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.059 30.559 21.799 1.00 0.00 H new ATOM 0 HG SER A 29 18.724 32.099 20.089 1.00 0.00 H new ATOM 443 N GLY A 30 21.327 28.078 22.542 1.00 0.00 N ATOM 444 CA GLY A 30 21.366 26.964 23.491 1.00 0.00 C ATOM 445 C GLY A 30 22.636 26.982 24.343 1.00 0.00 C ATOM 446 O GLY A 30 23.448 26.055 24.298 1.00 0.00 O ATOM 0 H GLY A 30 22.101 28.731 22.662 1.00 0.00 H new ATOM 0 HA2 GLY A 30 20.492 27.011 24.141 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.308 26.022 22.946 1.00 0.00 H new ATOM 450 N THR A 31 22.821 28.053 25.127 1.00 0.00 N ATOM 451 CA THR A 31 24.009 28.229 25.999 1.00 0.00 C ATOM 452 C THR A 31 23.635 28.902 27.335 1.00 0.00 C ATOM 453 O THR A 31 22.985 29.949 27.318 1.00 0.00 O ATOM 454 CB THR A 31 25.099 29.009 25.268 1.00 0.00 C ATOM 455 OG1 THR A 31 26.274 28.999 26.029 1.00 0.00 O ATOM 456 CG2 THR A 31 24.787 30.465 24.917 1.00 0.00 C ATOM 0 H THR A 31 22.157 28.825 25.180 1.00 0.00 H new ATOM 0 HA THR A 31 24.401 27.240 26.237 1.00 0.00 H new ATOM 0 HB THR A 31 25.193 28.488 24.315 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.973 29.499 25.558 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.640 30.906 24.401 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.912 30.503 24.269 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.586 31.025 25.831 1.00 0.00 H new ATOM 464 N PRO A 32 23.999 28.338 28.508 1.00 0.00 N ATOM 465 CA PRO A 32 23.723 28.977 29.808 1.00 0.00 C ATOM 466 C PRO A 32 24.410 30.345 29.922 1.00 0.00 C ATOM 467 O PRO A 32 25.405 30.620 29.262 1.00 0.00 O ATOM 468 CB PRO A 32 24.259 28.005 30.879 1.00 0.00 C ATOM 469 CG PRO A 32 24.384 26.669 30.145 1.00 0.00 C ATOM 470 CD PRO A 32 24.739 27.095 28.714 1.00 0.00 C ATOM 0 HA PRO A 32 22.656 29.164 29.931 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.221 28.335 31.271 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.578 27.931 31.727 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.158 26.039 30.583 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.454 26.101 30.178 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.812 27.248 28.600 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.447 26.335 27.990 1.00 0.00 H new HETATM 478 N NH2 A 33 23.922 31.215 30.796 1.00 0.00 N TER 481 NH2 A 33