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= 0.507 K(o=1.1,f=-1.9!) USER MOD Set 1.2: A 27 THR OG1 : rot -70:sc= 0.553 USER MOD Set 2.1: A 13 SER OG : rot -75:sc= 0.618 USER MOD Set 2.2: A 17 HIS : no HE2:sc= 1.24 K(o=2.5,f=-4.5!) USER MOD Set 2.3: A 20 GLN : amide:sc= 0.614 K(o=2.5,f=-1.4!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.22 K(o=2.4,f=1.7) USER MOD Set 3.2: A 5 SER OG : rot -94:sc= 0.521 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.645 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0448) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 1.1 (180deg=0.597) USER MOD Single : A 21 THR OG1 : rot 82:sc= 1.22 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -132:sc= 1.19 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 43.067 30.766 23.750 1.00 0.00 N ATOM 2 CA CYS A 1 43.505 29.374 24.003 1.00 0.00 C ATOM 3 C CYS A 1 44.945 29.390 24.501 1.00 0.00 C ATOM 4 O CYS A 1 45.804 29.879 23.775 1.00 0.00 O ATOM 5 CB CYS A 1 43.389 28.480 22.753 1.00 0.00 C ATOM 6 SG CYS A 1 44.118 26.820 22.931 1.00 0.00 S ATOM 0 H1 CYS A 1 42.084 30.764 23.409 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.127 31.314 24.632 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.682 31.198 23.031 1.00 0.00 H new ATOM 0 HA CYS A 1 42.844 28.948 24.757 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.335 28.373 22.497 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.871 28.985 21.916 1.00 0.00 H new ATOM 11 N SER A 2 45.222 28.851 25.695 1.00 0.00 N ATOM 12 CA SER A 2 46.560 28.854 26.328 1.00 0.00 C ATOM 13 C SER A 2 47.272 27.493 26.325 1.00 0.00 C ATOM 14 O SER A 2 48.498 27.462 26.228 1.00 0.00 O ATOM 15 CB SER A 2 46.462 29.374 27.769 1.00 0.00 C ATOM 16 OG SER A 2 45.451 28.670 28.469 1.00 0.00 O ATOM 0 H SER A 2 44.513 28.390 26.265 1.00 0.00 H new ATOM 0 HA SER A 2 47.169 29.517 25.713 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.420 29.251 28.275 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.238 30.441 27.765 1.00 0.00 H new ATOM 0 HG SER A 2 45.395 29.006 29.388 1.00 0.00 H new ATOM 22 N ASN A 3 46.524 26.381 26.403 1.00 0.00 N ATOM 23 CA ASN A 3 47.028 25.004 26.364 1.00 0.00 C ATOM 24 C ASN A 3 46.175 24.181 25.386 1.00 0.00 C ATOM 25 O ASN A 3 45.016 23.875 25.670 1.00 0.00 O ATOM 26 CB ASN A 3 47.064 24.367 27.762 1.00 0.00 C ATOM 27 CG ASN A 3 47.489 22.913 27.623 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.480 22.600 26.983 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.709 21.978 28.111 1.00 0.00 N ATOM 0 H ASN A 3 45.509 26.421 26.499 1.00 0.00 H new ATOM 0 HA ASN A 3 48.059 25.017 26.011 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.761 24.905 28.405 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.083 24.431 28.232 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.932 20.995 27.955 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.880 22.234 28.647 1.00 0.00 H new ATOM 36 N LEU A 4 46.743 23.842 24.231 1.00 0.00 N ATOM 37 CA LEU A 4 46.061 23.105 23.168 1.00 0.00 C ATOM 38 C LEU A 4 45.313 21.831 23.581 1.00 0.00 C ATOM 39 O LEU A 4 44.169 21.668 23.163 1.00 0.00 O ATOM 40 CB LEU A 4 47.013 22.875 21.981 1.00 0.00 C ATOM 41 CG LEU A 4 46.281 22.543 20.661 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.479 23.735 20.127 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.292 22.143 19.590 1.00 0.00 C ATOM 0 H LEU A 4 47.709 24.076 24.003 1.00 0.00 H new ATOM 0 HA LEU A 4 45.243 23.757 22.860 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.622 23.767 21.835 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.695 22.060 22.224 1.00 0.00 H new ATOM 0 HG LEU A 4 45.595 21.725 20.881 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.983 23.453 19.198 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.731 24.030 20.863 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.152 24.571 19.939 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.767 21.911 18.663 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.985 22.967 19.418 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.847 21.266 19.923 1.00 0.00 H new ATOM 55 N SER A 5 45.883 20.942 24.415 1.00 0.00 N ATOM 56 CA SER A 5 45.169 19.720 24.843 1.00 0.00 C ATOM 57 C SER A 5 43.854 20.054 25.549 1.00 0.00 C ATOM 58 O SER A 5 42.811 19.503 25.190 1.00 0.00 O ATOM 59 CB SER A 5 46.051 18.774 25.678 1.00 0.00 C ATOM 60 OG SER A 5 46.624 19.412 26.806 1.00 0.00 O ATOM 0 H SER A 5 46.821 21.042 24.802 1.00 0.00 H new ATOM 0 HA SER A 5 44.920 19.173 23.934 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.453 17.926 26.011 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.846 18.376 25.048 1.00 0.00 H new ATOM 0 HG SER A 5 47.519 19.739 26.577 1.00 0.00 H new ATOM 66 N THR A 6 43.861 21.018 26.480 1.00 0.00 N ATOM 67 CA THR A 6 42.630 21.465 27.167 1.00 0.00 C ATOM 68 C THR A 6 41.663 22.093 26.165 1.00 0.00 C ATOM 69 O THR A 6 40.460 21.836 26.226 1.00 0.00 O ATOM 70 CB THR A 6 42.898 22.455 28.322 1.00 0.00 C ATOM 71 OG1 THR A 6 44.010 22.082 29.112 1.00 0.00 O ATOM 72 CG2 THR A 6 41.710 22.512 29.287 1.00 0.00 C ATOM 0 H THR A 6 44.705 21.507 26.779 1.00 0.00 H new ATOM 0 HA THR A 6 42.187 20.573 27.610 1.00 0.00 H new ATOM 0 HB THR A 6 43.078 23.413 27.835 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.139 22.740 29.827 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.927 23.217 30.090 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.820 22.837 28.749 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.537 21.522 29.710 1.00 0.00 H new ATOM 80 N CYS A 7 42.170 22.866 25.178 1.00 0.00 N ATOM 81 CA CYS A 7 41.352 23.478 24.135 1.00 0.00 C ATOM 82 C CYS A 7 40.673 22.428 23.240 1.00 0.00 C ATOM 83 O CYS A 7 39.489 22.580 22.915 1.00 0.00 O ATOM 84 CB CYS A 7 42.188 24.454 23.307 1.00 0.00 C ATOM 85 SG CYS A 7 42.932 25.828 24.256 1.00 0.00 S ATOM 0 H CYS A 7 43.164 23.077 25.092 1.00 0.00 H new ATOM 0 HA CYS A 7 40.553 24.034 24.626 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.986 23.899 22.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.559 24.873 22.522 1.00 0.00 H new ATOM 90 N VAL A 8 41.363 21.339 22.845 1.00 0.00 N ATOM 91 CA VAL A 8 40.762 20.239 22.037 1.00 0.00 C ATOM 92 C VAL A 8 39.722 19.516 22.872 1.00 0.00 C ATOM 93 O VAL A 8 38.631 19.247 22.359 1.00 0.00 O ATOM 94 CB VAL A 8 41.817 19.269 21.471 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.167 18.133 20.673 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.760 19.983 20.502 1.00 0.00 C ATOM 0 H VAL A 8 42.346 21.190 23.071 1.00 0.00 H new ATOM 0 HA VAL A 8 40.279 20.682 21.166 1.00 0.00 H new ATOM 0 HB VAL A 8 42.357 18.879 22.334 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.941 17.469 20.289 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.495 17.571 21.322 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.602 18.551 19.840 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.493 19.274 20.119 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.186 20.395 19.672 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.274 20.790 21.023 1.00 0.00 H new ATOM 106 N LEU A 9 39.980 19.219 24.164 1.00 0.00 N ATOM 107 CA LEU A 9 38.993 18.588 25.038 1.00 0.00 C ATOM 108 C LEU A 9 37.755 19.515 25.183 1.00 0.00 C ATOM 109 O LEU A 9 36.610 19.036 25.152 1.00 0.00 O ATOM 110 CB LEU A 9 39.582 18.243 26.401 1.00 0.00 C ATOM 111 CG LEU A 9 40.543 17.049 26.396 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.158 16.887 27.786 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.844 15.733 26.050 1.00 0.00 C ATOM 0 H LEU A 9 40.873 19.412 24.618 1.00 0.00 H new ATOM 0 HA LEU A 9 38.683 17.648 24.582 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.109 19.116 26.786 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.766 18.033 27.092 1.00 0.00 H new ATOM 0 HG LEU A 9 41.297 17.256 25.637 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.842 16.038 27.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.704 17.793 28.050 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.367 16.714 28.516 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.571 14.921 26.061 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.064 15.531 26.784 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.398 15.808 25.058 1.00 0.00 H new ATOM 125 N GLY A 10 37.976 20.847 25.153 1.00 0.00 N ATOM 126 CA GLY A 10 36.917 21.854 25.215 1.00 0.00 C ATOM 127 C GLY A 10 36.068 21.746 23.946 1.00 0.00 C ATOM 128 O GLY A 10 34.843 21.741 24.051 1.00 0.00 O ATOM 0 H GLY A 10 38.911 21.249 25.084 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.298 21.699 26.099 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.348 22.852 25.299 1.00 0.00 H new ATOM 132 N LYS A 11 36.687 21.621 22.753 1.00 0.00 N ATOM 133 CA LYS A 11 35.991 21.447 21.469 1.00 0.00 C ATOM 134 C LYS A 11 35.175 20.152 21.513 1.00 0.00 C ATOM 135 O LYS A 11 34.002 20.169 21.164 1.00 0.00 O ATOM 136 CB LYS A 11 36.964 21.418 20.277 1.00 0.00 C ATOM 137 CG LYS A 11 37.591 22.773 19.928 1.00 0.00 C ATOM 138 CD LYS A 11 36.574 23.771 19.346 1.00 0.00 C ATOM 139 CE LYS A 11 37.254 25.019 18.757 1.00 0.00 C ATOM 140 NZ LYS A 11 38.107 25.701 19.758 1.00 0.00 N ATOM 0 H LYS A 11 37.702 21.639 22.658 1.00 0.00 H new ATOM 0 HA LYS A 11 35.333 22.304 21.323 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.763 20.709 20.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.434 21.042 19.402 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.041 23.201 20.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.396 22.621 19.209 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.988 23.279 18.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.877 24.074 20.128 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.860 24.732 17.897 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.494 25.711 18.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.426 26.615 19.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.561 25.861 20.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.934 25.107 19.972 1.00 0.00 H new ATOM 154 N LEU A 12 35.755 19.040 21.978 1.00 0.00 N ATOM 155 CA LEU A 12 35.031 17.765 22.111 1.00 0.00 C ATOM 156 C LEU A 12 33.821 17.933 23.043 1.00 0.00 C ATOM 157 O LEU A 12 32.737 17.471 22.706 1.00 0.00 O ATOM 158 CB LEU A 12 35.978 16.663 22.601 1.00 0.00 C ATOM 159 CG LEU A 12 36.944 16.163 21.514 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.118 15.411 22.141 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.245 15.218 20.535 1.00 0.00 C ATOM 0 H LEU A 12 36.731 18.995 22.271 1.00 0.00 H new ATOM 0 HA LEU A 12 34.654 17.465 21.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.556 17.039 23.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.388 15.823 22.967 1.00 0.00 H new ATOM 0 HG LEU A 12 37.300 17.043 20.979 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.790 15.065 21.355 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.659 16.076 22.814 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.744 14.554 22.701 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.957 14.884 19.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.858 14.355 21.076 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.421 15.741 20.050 1.00 0.00 H new ATOM 173 N SER A 13 33.947 18.670 24.156 1.00 0.00 N ATOM 174 CA SER A 13 32.834 18.957 25.066 1.00 0.00 C ATOM 175 C SER A 13 31.768 19.814 24.354 1.00 0.00 C ATOM 176 O SER A 13 30.571 19.585 24.528 1.00 0.00 O ATOM 177 CB SER A 13 33.345 19.670 26.336 1.00 0.00 C ATOM 178 OG SER A 13 32.635 19.231 27.486 1.00 0.00 O ATOM 0 H SER A 13 34.831 19.085 24.450 1.00 0.00 H new ATOM 0 HA SER A 13 32.376 18.014 25.364 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.409 19.474 26.464 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.231 20.748 26.223 1.00 0.00 H new ATOM 0 HG SER A 13 31.744 19.639 27.496 1.00 0.00 H new ATOM 184 N GLN A 14 32.180 20.815 23.567 1.00 0.00 N ATOM 185 CA GLN A 14 31.311 21.680 22.766 1.00 0.00 C ATOM 186 C GLN A 14 30.504 20.887 21.730 1.00 0.00 C ATOM 187 O GLN A 14 29.347 21.208 21.458 1.00 0.00 O ATOM 188 CB GLN A 14 32.183 22.780 22.131 1.00 0.00 C ATOM 189 CG GLN A 14 31.421 23.877 21.386 1.00 0.00 C ATOM 190 CD GLN A 14 32.337 24.947 20.790 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.525 25.043 21.050 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.828 25.824 19.956 1.00 0.00 N ATOM 0 H GLN A 14 33.167 21.052 23.468 1.00 0.00 H new ATOM 0 HA GLN A 14 30.561 22.146 23.406 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.779 23.245 22.916 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.880 22.311 21.437 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.834 23.424 20.587 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.717 24.350 22.070 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.839 25.780 19.711 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.422 26.549 19.553 1.00 0.00 H new ATOM 201 N GLU A 15 31.081 19.812 21.174 1.00 0.00 N ATOM 202 CA GLU A 15 30.446 18.906 20.209 1.00 0.00 C ATOM 203 C GLU A 15 29.496 17.941 20.936 1.00 0.00 C ATOM 204 O GLU A 15 28.341 17.777 20.535 1.00 0.00 O ATOM 205 CB GLU A 15 31.507 18.107 19.422 1.00 0.00 C ATOM 206 CG GLU A 15 32.422 18.952 18.518 1.00 0.00 C ATOM 207 CD GLU A 15 31.769 19.373 17.197 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.949 20.317 17.193 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.101 18.781 16.146 1.00 0.00 O ATOM 0 H GLU A 15 32.039 19.540 21.393 1.00 0.00 H new ATOM 0 HA GLU A 15 29.875 19.508 19.502 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.128 17.560 20.132 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.998 17.365 18.806 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.729 19.845 19.062 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.327 18.384 18.301 1.00 0.00 H new ATOM 216 N LEU A 16 29.954 17.323 22.030 1.00 0.00 N ATOM 217 CA LEU A 16 29.188 16.385 22.851 1.00 0.00 C ATOM 218 C LEU A 16 27.967 17.034 23.514 1.00 0.00 C ATOM 219 O LEU A 16 26.889 16.453 23.444 1.00 0.00 O ATOM 220 CB LEU A 16 30.137 15.720 23.885 1.00 0.00 C ATOM 221 CG LEU A 16 31.111 14.710 23.242 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.262 14.392 24.201 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.421 13.385 22.895 1.00 0.00 C ATOM 0 H LEU A 16 30.901 17.469 22.378 1.00 0.00 H new ATOM 0 HA LEU A 16 28.778 15.613 22.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.709 16.494 24.396 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.541 15.211 24.643 1.00 0.00 H new ATOM 0 HG LEU A 16 31.480 15.177 22.329 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.940 13.678 23.732 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.805 15.308 24.435 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.862 13.963 25.120 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.144 12.705 22.445 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.017 12.936 23.803 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.610 13.571 22.190 1.00 0.00 H new ATOM 235 N HIS A 17 28.078 18.218 24.126 1.00 0.00 N ATOM 236 CA HIS A 17 26.953 18.881 24.781 1.00 0.00 C ATOM 237 C HIS A 17 25.801 19.126 23.806 1.00 0.00 C ATOM 238 O HIS A 17 24.668 18.719 24.095 1.00 0.00 O ATOM 239 CB HIS A 17 27.408 20.155 25.507 1.00 0.00 C ATOM 240 CG HIS A 17 28.229 19.888 26.744 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.004 18.894 27.669 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.339 20.584 27.139 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.960 18.990 28.605 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.816 19.986 28.310 1.00 0.00 N ATOM 0 H HIS A 17 28.952 18.741 24.179 1.00 0.00 H new ATOM 0 HA HIS A 17 26.562 18.211 25.547 1.00 0.00 H new ATOM 0 HB2 HIS A 17 27.992 20.766 24.819 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.530 20.738 25.784 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.248 18.209 27.647 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.768 21.439 26.638 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.033 18.355 29.476 1.00 0.00 H new ATOM 252 N LYS A 18 26.062 19.728 22.626 1.00 0.00 N ATOM 253 CA LYS A 18 24.994 19.935 21.633 1.00 0.00 C ATOM 254 C LYS A 18 24.439 18.619 21.084 1.00 0.00 C ATOM 255 O LYS A 18 23.328 18.599 20.549 1.00 0.00 O ATOM 256 CB LYS A 18 25.439 20.935 20.526 1.00 0.00 C ATOM 257 CG LYS A 18 26.538 20.422 19.610 1.00 0.00 C ATOM 258 CD LYS A 18 26.969 21.484 18.573 1.00 0.00 C ATOM 259 CE LYS A 18 28.183 20.907 17.856 1.00 0.00 C ATOM 260 NZ LYS A 18 28.717 21.734 16.753 1.00 0.00 N ATOM 0 H LYS A 18 26.981 20.071 22.345 1.00 0.00 H new ATOM 0 HA LYS A 18 24.153 20.400 22.147 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.571 21.194 19.920 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.781 21.854 21.002 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.401 20.128 20.208 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.190 19.529 19.091 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.163 21.691 17.869 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.216 22.427 19.061 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.976 20.750 18.587 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.918 19.927 17.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.710 21.480 16.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.159 21.566 15.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.658 22.739 17.013 1.00 0.00 H new ATOM 274 N LEU A 19 25.171 17.497 21.220 1.00 0.00 N ATOM 275 CA LEU A 19 24.721 16.162 20.813 1.00 0.00 C ATOM 276 C LEU A 19 23.844 15.546 21.888 1.00 0.00 C ATOM 277 O LEU A 19 22.874 14.850 21.557 1.00 0.00 O ATOM 278 CB LEU A 19 25.933 15.279 20.458 1.00 0.00 C ATOM 279 CG LEU A 19 25.574 13.856 19.981 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.698 13.861 18.723 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.854 13.077 19.659 1.00 0.00 C ATOM 0 H LEU A 19 26.108 17.498 21.624 1.00 0.00 H new ATOM 0 HA LEU A 19 24.108 16.243 19.915 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.511 15.775 19.678 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.579 15.203 21.333 1.00 0.00 H new ATOM 0 HG LEU A 19 25.016 13.387 20.792 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.475 12.835 18.431 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.767 14.390 18.930 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.228 14.362 17.913 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.594 12.073 19.323 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.405 13.592 18.872 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.474 13.011 20.553 1.00 0.00 H new ATOM 293 N GLN A 20 24.103 15.823 23.192 1.00 0.00 N ATOM 294 CA GLN A 20 23.312 15.347 24.343 1.00 0.00 C ATOM 295 C GLN A 20 21.904 15.977 24.293 1.00 0.00 C ATOM 296 O GLN A 20 20.919 15.295 24.568 1.00 0.00 O ATOM 297 CB GLN A 20 24.005 15.728 25.664 1.00 0.00 C ATOM 298 CG GLN A 20 25.244 14.881 25.987 1.00 0.00 C ATOM 299 CD GLN A 20 26.031 15.389 27.203 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.245 16.576 27.419 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.534 14.510 28.044 1.00 0.00 N ATOM 0 H GLN A 20 24.894 16.402 23.474 1.00 0.00 H new ATOM 0 HA GLN A 20 23.230 14.261 24.292 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.297 16.777 25.620 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.288 15.630 26.479 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.934 13.852 26.169 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.902 14.867 25.118 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.376 13.513 27.895 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.082 14.826 28.844 1.00 0.00 H new ATOM 310 N THR A 21 21.793 17.239 23.869 1.00 0.00 N ATOM 311 CA THR A 21 20.524 17.976 23.742 1.00 0.00 C ATOM 312 C THR A 21 19.939 17.989 22.313 1.00 0.00 C ATOM 313 O THR A 21 18.871 18.570 22.107 1.00 0.00 O ATOM 314 CB THR A 21 20.688 19.425 24.207 1.00 0.00 C ATOM 315 OG1 THR A 21 21.721 20.065 23.504 1.00 0.00 O ATOM 316 CG2 THR A 21 21.014 19.491 25.693 1.00 0.00 C ATOM 0 H THR A 21 22.603 17.795 23.596 1.00 0.00 H new ATOM 0 HA THR A 21 19.823 17.436 24.378 1.00 0.00 H new ATOM 0 HB THR A 21 19.740 19.928 24.014 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.382 20.382 22.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.125 20.532 25.995 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.207 19.032 26.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.944 18.956 25.886 1.00 0.00 H new ATOM 324 N TYR A 22 20.562 17.320 21.332 1.00 0.00 N ATOM 325 CA TYR A 22 20.183 17.270 19.907 1.00 0.00 C ATOM 326 C TYR A 22 18.675 17.285 19.578 1.00 0.00 C ATOM 327 O TYR A 22 18.271 18.149 18.801 1.00 0.00 O ATOM 328 CB TYR A 22 20.968 16.151 19.212 1.00 0.00 C ATOM 329 CG TYR A 22 20.933 16.164 17.698 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.818 17.003 16.991 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.079 15.290 16.993 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.854 16.963 15.581 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.120 15.249 15.585 1.00 0.00 C ATOM 334 CZ TYR A 22 21.012 16.081 14.877 1.00 0.00 C ATOM 335 OH TYR A 22 21.069 16.035 13.523 1.00 0.00 O ATOM 0 H TYR A 22 21.396 16.764 21.521 1.00 0.00 H new ATOM 0 HA TYR A 22 20.475 18.232 19.487 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.008 16.209 19.533 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.581 15.192 19.557 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.469 17.677 17.529 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.394 14.653 17.532 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.529 17.610 15.041 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.467 14.579 15.047 1.00 0.00 H new ATOM 0 HH TYR A 22 20.425 15.375 13.191 1.00 0.00 H new ATOM 345 N PRO A 23 17.804 16.427 20.156 1.00 0.00 N ATOM 346 CA PRO A 23 16.350 16.446 19.896 1.00 0.00 C ATOM 347 C PRO A 23 15.583 17.699 20.377 1.00 0.00 C ATOM 348 O PRO A 23 14.373 17.793 20.167 1.00 0.00 O ATOM 349 CB PRO A 23 15.785 15.201 20.607 1.00 0.00 C ATOM 350 CG PRO A 23 16.995 14.302 20.835 1.00 0.00 C ATOM 351 CD PRO A 23 18.115 15.319 21.052 1.00 0.00 C ATOM 0 HA PRO A 23 16.212 16.458 18.815 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.306 15.467 21.549 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.032 14.704 19.996 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.862 13.652 21.700 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.191 13.657 19.978 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.151 15.650 22.090 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.089 14.887 20.821 1.00 0.00 H new ATOM 359 N ARG A 24 16.244 18.637 21.062 1.00 0.00 N ATOM 360 CA ARG A 24 15.669 19.865 21.632 1.00 0.00 C ATOM 361 C ARG A 24 16.449 21.125 21.243 1.00 0.00 C ATOM 362 O ARG A 24 15.838 22.156 20.993 1.00 0.00 O ATOM 363 CB ARG A 24 15.587 19.703 23.166 1.00 0.00 C ATOM 364 CG ARG A 24 14.815 20.802 23.920 1.00 0.00 C ATOM 365 CD ARG A 24 13.303 20.788 23.634 1.00 0.00 C ATOM 366 NE ARG A 24 12.509 20.991 24.868 1.00 0.00 N ATOM 367 CZ ARG A 24 11.391 20.368 25.236 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.815 19.470 24.481 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.823 20.625 26.386 1.00 0.00 N ATOM 0 H ARG A 24 17.245 18.559 21.245 1.00 0.00 H new ATOM 0 HA ARG A 24 14.670 20.003 21.217 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.120 18.743 23.386 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.602 19.662 23.562 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.976 20.680 24.991 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.221 21.776 23.645 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.062 21.570 22.914 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.028 19.837 23.177 1.00 0.00 H new ATOM 0 HE ARG A 24 12.862 21.695 25.516 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.221 19.226 23.578 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.959 19.013 24.795 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.236 21.312 27.017 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.967 20.139 26.652 1.00 0.00 H new ATOM 383 N THR A 25 17.782 21.062 21.201 1.00 0.00 N ATOM 384 CA THR A 25 18.658 22.167 20.784 1.00 0.00 C ATOM 385 C THR A 25 20.057 21.693 20.394 1.00 0.00 C ATOM 386 O THR A 25 20.704 20.929 21.109 1.00 0.00 O ATOM 387 CB THR A 25 18.759 23.279 21.855 1.00 0.00 C ATOM 388 OG1 THR A 25 19.542 24.309 21.305 1.00 0.00 O ATOM 389 CG2 THR A 25 19.363 22.886 23.199 1.00 0.00 C ATOM 0 H THR A 25 18.298 20.222 21.462 1.00 0.00 H new ATOM 0 HA THR A 25 18.184 22.589 19.898 1.00 0.00 H new ATOM 0 HB THR A 25 17.732 23.561 22.089 1.00 0.00 H new ATOM 0 HG1 THR A 25 20.224 24.583 21.953 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.377 23.753 23.859 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.763 22.096 23.650 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.381 22.528 23.049 1.00 0.00 H new ATOM 397 N ASN A 26 20.520 22.175 19.245 1.00 0.00 N ATOM 398 CA ASN A 26 21.842 21.931 18.662 1.00 0.00 C ATOM 399 C ASN A 26 22.482 23.235 18.111 1.00 0.00 C ATOM 400 O ASN A 26 23.671 23.271 17.798 1.00 0.00 O ATOM 401 CB ASN A 26 21.708 20.856 17.542 1.00 0.00 C ATOM 402 CG ASN A 26 21.077 21.386 16.251 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.217 22.263 16.252 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.532 20.917 15.110 1.00 0.00 N ATOM 0 H ASN A 26 19.950 22.784 18.658 1.00 0.00 H new ATOM 0 HA ASN A 26 22.508 21.566 19.443 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.696 20.456 17.315 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.107 20.027 17.916 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.171 21.281 14.228 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.246 20.189 15.106 1.00 0.00 H new ATOM 411 N THR A 27 21.667 24.282 17.964 1.00 0.00 N ATOM 412 CA THR A 27 21.990 25.606 17.429 1.00 0.00 C ATOM 413 C THR A 27 21.294 26.695 18.238 1.00 0.00 C ATOM 414 O THR A 27 20.222 26.483 18.807 1.00 0.00 O ATOM 415 CB THR A 27 21.529 25.688 15.943 1.00 0.00 C ATOM 416 OG1 THR A 27 20.217 25.194 15.781 1.00 0.00 O ATOM 417 CG2 THR A 27 22.413 24.876 14.997 1.00 0.00 C ATOM 0 H THR A 27 20.686 24.221 18.238 1.00 0.00 H new ATOM 0 HA THR A 27 23.067 25.758 17.493 1.00 0.00 H new ATOM 0 HB THR A 27 21.592 26.747 15.694 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.216 24.222 15.902 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.040 24.974 13.977 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.436 25.248 15.046 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.393 23.827 15.292 1.00 0.00 H new ATOM 425 N GLY A 28 21.905 27.881 18.309 1.00 0.00 N ATOM 426 CA GLY A 28 21.416 29.024 19.076 1.00 0.00 C ATOM 427 C GLY A 28 21.499 28.839 20.598 1.00 0.00 C ATOM 428 O GLY A 28 22.391 29.384 21.242 1.00 0.00 O ATOM 0 H GLY A 28 22.778 28.075 17.819 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.989 29.908 18.796 1.00 0.00 H new ATOM 0 HA3 GLY A 28 20.379 29.216 18.800 1.00 0.00 H new ATOM 432 N SER A 29 20.542 28.116 21.181 1.00 0.00 N ATOM 433 CA SER A 29 20.431 27.842 22.623 1.00 0.00 C ATOM 434 C SER A 29 21.461 26.835 23.138 1.00 0.00 C ATOM 435 O SER A 29 21.286 25.629 22.945 1.00 0.00 O ATOM 436 CB SER A 29 19.010 27.361 22.947 1.00 0.00 C ATOM 437 OG SER A 29 18.068 28.390 22.704 1.00 0.00 O ATOM 0 H SER A 29 19.790 27.685 20.643 1.00 0.00 H new ATOM 0 HA SER A 29 20.642 28.779 23.138 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.768 26.489 22.340 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.955 27.049 23.990 1.00 0.00 H new ATOM 0 HG SER A 29 17.168 28.065 22.914 1.00 0.00 H new ATOM 443 N GLY A 30 22.494 27.341 23.813 1.00 0.00 N ATOM 444 CA GLY A 30 23.607 26.567 24.365 1.00 0.00 C ATOM 445 C GLY A 30 24.934 27.200 23.947 1.00 0.00 C ATOM 446 O GLY A 30 25.475 26.843 22.902 1.00 0.00 O ATOM 0 H GLY A 30 22.582 28.340 23.997 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.535 26.534 25.452 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.557 25.537 24.011 1.00 0.00 H new ATOM 450 N THR A 31 25.451 28.134 24.755 1.00 0.00 N ATOM 451 CA THR A 31 26.723 28.832 24.491 1.00 0.00 C ATOM 452 C THR A 31 27.828 28.442 25.491 1.00 0.00 C ATOM 453 O THR A 31 27.557 28.400 26.696 1.00 0.00 O ATOM 454 CB THR A 31 26.501 30.348 24.433 1.00 0.00 C ATOM 455 OG1 THR A 31 27.661 30.973 23.940 1.00 0.00 O ATOM 456 CG2 THR A 31 26.156 31.028 25.760 1.00 0.00 C ATOM 0 H THR A 31 24.997 28.432 25.619 1.00 0.00 H new ATOM 0 HA THR A 31 27.081 28.508 23.514 1.00 0.00 H new ATOM 0 HB THR A 31 25.632 30.465 23.785 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.519 31.942 23.901 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.022 32.097 25.597 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.234 30.603 26.158 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.966 30.869 26.472 1.00 0.00 H new ATOM 464 N PRO A 32 29.083 28.167 25.047 1.00 0.00 N ATOM 465 CA PRO A 32 30.205 27.826 25.936 1.00 0.00 C ATOM 466 C PRO A 32 30.595 28.912 26.966 1.00 0.00 C ATOM 467 O PRO A 32 31.192 28.586 27.988 1.00 0.00 O ATOM 468 CB PRO A 32 31.401 27.548 25.015 1.00 0.00 C ATOM 469 CG PRO A 32 30.771 27.243 23.657 1.00 0.00 C ATOM 470 CD PRO A 32 29.532 28.134 23.659 1.00 0.00 C ATOM 0 HA PRO A 32 29.901 26.975 26.545 1.00 0.00 H new ATOM 0 HB2 PRO A 32 32.068 28.408 24.959 1.00 0.00 H new ATOM 0 HB3 PRO A 32 31.994 26.708 25.376 1.00 0.00 H new ATOM 0 HG2 PRO A 32 31.444 27.485 22.834 1.00 0.00 H new ATOM 0 HG3 PRO A 32 30.512 26.189 23.557 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.767 29.135 23.298 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.758 27.733 23.005 1.00 0.00 H new HETATM 478 N NH2 A 33 30.291 30.193 26.724 1.00 0.00 N TER 481 NH2 A 33