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= 0.357 K(o=0.96,f=-3.4!) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 0.604 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 176:sc= 1.23 (180deg=0.0572) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.03 K(o=2.3,f=-2.7) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.936 X(o=1.8,f=1.4) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.815 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.158 K(o=-0.16,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= 1.21 (180deg=-0.285!) USER MOD Single : A 20 GLN : amide:sc= 0.492 X(o=0.49,f=0) USER MOD Single : A 21 THR OG1 : rot 1:sc= 0.924 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.622 29.926 26.918 1.00 0.00 N ATOM 2 CA CYS A 1 43.077 28.574 26.563 1.00 0.00 C ATOM 3 C CYS A 1 44.582 28.543 26.786 1.00 0.00 C ATOM 4 O CYS A 1 45.293 29.223 26.056 1.00 0.00 O ATOM 5 CB CYS A 1 42.731 28.177 25.099 1.00 0.00 C ATOM 6 SG CYS A 1 43.578 26.697 24.465 1.00 0.00 S ATOM 0 H1 CYS A 1 41.593 29.993 26.780 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.851 30.119 27.914 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.099 30.623 26.311 1.00 0.00 H new ATOM 0 HA CYS A 1 42.560 27.846 27.188 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.655 28.016 25.030 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.970 29.018 24.447 1.00 0.00 H new ATOM 11 N SER A 2 45.068 27.724 27.723 1.00 0.00 N ATOM 12 CA SER A 2 46.504 27.647 28.063 1.00 0.00 C ATOM 13 C SER A 2 47.261 26.377 27.629 1.00 0.00 C ATOM 14 O SER A 2 48.479 26.381 27.653 1.00 0.00 O ATOM 15 CB SER A 2 46.663 27.861 29.568 1.00 0.00 C ATOM 16 OG SER A 2 45.998 29.046 29.958 1.00 0.00 O ATOM 0 H SER A 2 44.483 27.093 28.271 1.00 0.00 H new ATOM 0 HA SER A 2 46.973 28.435 27.474 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.254 27.009 30.111 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.720 27.925 29.825 1.00 0.00 H new ATOM 0 HG SER A 2 46.102 29.177 30.924 1.00 0.00 H new ATOM 22 N ASN A 3 46.573 25.317 27.210 1.00 0.00 N ATOM 23 CA ASN A 3 47.191 24.064 26.732 1.00 0.00 C ATOM 24 C ASN A 3 46.334 23.475 25.602 1.00 0.00 C ATOM 25 O ASN A 3 45.240 22.974 25.859 1.00 0.00 O ATOM 26 CB ASN A 3 47.360 23.104 27.918 1.00 0.00 C ATOM 27 CG ASN A 3 48.106 21.837 27.522 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.163 21.863 26.914 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.581 20.679 27.832 1.00 0.00 N ATOM 0 H ASN A 3 45.553 25.296 27.189 1.00 0.00 H new ATOM 0 HA ASN A 3 48.183 24.248 26.319 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.901 23.608 28.719 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.379 22.839 28.313 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.055 19.816 27.565 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.698 20.639 28.340 1.00 0.00 H new ATOM 36 N LEU A 4 46.815 23.563 24.354 1.00 0.00 N ATOM 37 CA LEU A 4 46.125 23.100 23.138 1.00 0.00 C ATOM 38 C LEU A 4 45.457 21.726 23.242 1.00 0.00 C ATOM 39 O LEU A 4 44.267 21.629 22.945 1.00 0.00 O ATOM 40 CB LEU A 4 47.060 23.179 21.912 1.00 0.00 C ATOM 41 CG LEU A 4 47.407 24.604 21.444 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.447 24.531 20.331 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.191 25.356 20.893 1.00 0.00 C ATOM 0 H LEU A 4 47.728 23.973 24.155 1.00 0.00 H new ATOM 0 HA LEU A 4 45.294 23.793 23.008 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.986 22.655 22.147 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.593 22.645 21.084 1.00 0.00 H new ATOM 0 HG LEU A 4 47.781 25.140 22.316 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.695 25.539 19.998 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.346 24.041 20.705 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.045 23.961 19.494 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.493 26.355 20.578 1.00 0.00 H new ATOM 0 HD22 LEU A 4 45.784 24.814 20.040 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.430 25.435 21.669 1.00 0.00 H new ATOM 55 N SER A 5 46.176 20.680 23.681 1.00 0.00 N ATOM 56 CA SER A 5 45.601 19.339 23.855 1.00 0.00 C ATOM 57 C SER A 5 44.376 19.356 24.780 1.00 0.00 C ATOM 58 O SER A 5 43.322 18.830 24.422 1.00 0.00 O ATOM 59 CB SER A 5 46.658 18.332 24.325 1.00 0.00 C ATOM 60 OG SER A 5 47.304 18.754 25.515 1.00 0.00 O ATOM 0 H SER A 5 47.165 20.740 23.923 1.00 0.00 H new ATOM 0 HA SER A 5 45.251 19.009 22.877 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.186 17.364 24.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.401 18.193 23.539 1.00 0.00 H new ATOM 0 HG SER A 5 47.968 18.085 25.782 1.00 0.00 H new ATOM 66 N THR A 6 44.469 20.000 25.951 1.00 0.00 N ATOM 67 CA THR A 6 43.344 20.133 26.896 1.00 0.00 C ATOM 68 C THR A 6 42.193 20.921 26.266 1.00 0.00 C ATOM 69 O THR A 6 41.037 20.542 26.467 1.00 0.00 O ATOM 70 CB THR A 6 43.780 20.788 28.212 1.00 0.00 C ATOM 71 OG1 THR A 6 44.934 20.150 28.712 1.00 0.00 O ATOM 72 CG2 THR A 6 42.729 20.663 29.310 1.00 0.00 C ATOM 0 H THR A 6 45.328 20.446 26.274 1.00 0.00 H new ATOM 0 HA THR A 6 42.995 19.126 27.125 1.00 0.00 H new ATOM 0 HB THR A 6 43.950 21.838 27.976 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.206 20.576 29.552 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.092 21.145 30.218 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.807 21.146 28.987 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.536 19.609 29.511 1.00 0.00 H new ATOM 80 N CYS A 7 42.457 21.979 25.490 1.00 0.00 N ATOM 81 CA CYS A 7 41.420 22.751 24.807 1.00 0.00 C ATOM 82 C CYS A 7 40.714 21.891 23.733 1.00 0.00 C ATOM 83 O CYS A 7 39.486 21.930 23.648 1.00 0.00 O ATOM 84 CB CYS A 7 42.022 24.051 24.236 1.00 0.00 C ATOM 85 SG CYS A 7 42.813 25.115 25.491 1.00 0.00 S ATOM 0 H CYS A 7 43.402 22.323 25.319 1.00 0.00 H new ATOM 0 HA CYS A 7 40.650 23.040 25.523 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.759 23.795 23.475 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.234 24.617 23.739 1.00 0.00 H new ATOM 90 N VAL A 8 41.456 21.041 22.998 1.00 0.00 N ATOM 91 CA VAL A 8 40.927 20.103 21.991 1.00 0.00 C ATOM 92 C VAL A 8 40.042 19.072 22.685 1.00 0.00 C ATOM 93 O VAL A 8 38.911 18.844 22.246 1.00 0.00 O ATOM 94 CB VAL A 8 42.069 19.458 21.172 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.629 18.222 20.378 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.632 20.480 20.174 1.00 0.00 C ATOM 0 H VAL A 8 42.470 20.987 23.092 1.00 0.00 H new ATOM 0 HA VAL A 8 40.314 20.644 21.270 1.00 0.00 H new ATOM 0 HB VAL A 8 42.819 19.143 21.898 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.480 17.821 19.827 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.251 17.464 21.064 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.842 18.501 19.677 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.437 20.022 19.599 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.840 20.802 19.498 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.019 21.343 20.716 1.00 0.00 H new ATOM 106 N LEU A 9 40.499 18.488 23.806 1.00 0.00 N ATOM 107 CA LEU A 9 39.711 17.525 24.595 1.00 0.00 C ATOM 108 C LEU A 9 38.447 18.203 25.120 1.00 0.00 C ATOM 109 O LEU A 9 37.360 17.639 25.048 1.00 0.00 O ATOM 110 CB LEU A 9 40.543 16.975 25.768 1.00 0.00 C ATOM 111 CG LEU A 9 41.698 16.040 25.379 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.535 15.738 26.622 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.201 14.717 24.793 1.00 0.00 C ATOM 0 H LEU A 9 41.426 18.670 24.191 1.00 0.00 H new ATOM 0 HA LEU A 9 39.432 16.690 23.952 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.953 17.817 26.326 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.876 16.439 26.443 1.00 0.00 H new ATOM 0 HG LEU A 9 42.289 16.547 24.616 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.357 15.075 26.354 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.936 16.668 27.026 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.910 15.256 27.373 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.054 14.091 24.534 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.583 14.202 25.529 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.611 14.914 23.898 1.00 0.00 H new ATOM 125 N GLY A 10 38.552 19.465 25.551 1.00 0.00 N ATOM 126 CA GLY A 10 37.439 20.289 26.020 1.00 0.00 C ATOM 127 C GLY A 10 36.402 20.440 24.907 1.00 0.00 C ATOM 128 O GLY A 10 35.213 20.232 25.140 1.00 0.00 O ATOM 0 H GLY A 10 39.446 19.955 25.583 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.981 19.832 26.897 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.804 21.270 26.325 1.00 0.00 H new ATOM 132 N LYS A 11 36.846 20.748 23.672 1.00 0.00 N ATOM 133 CA LYS A 11 35.962 20.847 22.504 1.00 0.00 C ATOM 134 C LYS A 11 35.315 19.497 22.209 1.00 0.00 C ATOM 135 O LYS A 11 34.101 19.452 22.049 1.00 0.00 O ATOM 136 CB LYS A 11 36.689 21.400 21.264 1.00 0.00 C ATOM 137 CG LYS A 11 36.568 22.927 21.131 1.00 0.00 C ATOM 138 CD LYS A 11 35.094 23.356 21.000 1.00 0.00 C ATOM 139 CE LYS A 11 34.896 24.774 20.475 1.00 0.00 C ATOM 140 NZ LYS A 11 33.444 25.038 20.376 1.00 0.00 N ATOM 0 H LYS A 11 37.827 20.934 23.461 1.00 0.00 H new ATOM 0 HA LYS A 11 35.177 21.563 22.749 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.743 21.127 21.315 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.281 20.929 20.370 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.014 23.408 22.002 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.127 23.265 20.259 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.583 22.660 20.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.616 23.273 21.976 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.368 25.495 21.143 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.369 24.887 19.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.290 26.024 20.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.022 24.398 19.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.998 24.877 21.302 1.00 0.00 H new ATOM 154 N LEU A 12 36.063 18.385 22.190 1.00 0.00 N ATOM 155 CA LEU A 12 35.512 17.039 21.983 1.00 0.00 C ATOM 156 C LEU A 12 34.395 16.766 23.005 1.00 0.00 C ATOM 157 O LEU A 12 33.292 16.387 22.612 1.00 0.00 O ATOM 158 CB LEU A 12 36.641 15.996 22.014 1.00 0.00 C ATOM 159 CG LEU A 12 37.506 16.011 20.736 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.862 15.357 20.994 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.827 15.252 19.591 1.00 0.00 C ATOM 0 H LEU A 12 37.075 18.395 22.319 1.00 0.00 H new ATOM 0 HA LEU A 12 35.054 16.967 20.997 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.277 16.182 22.880 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.209 15.004 22.143 1.00 0.00 H new ATOM 0 HG LEU A 12 37.636 17.056 20.456 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.456 15.378 20.080 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.385 15.902 21.780 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.714 14.323 21.307 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.463 15.282 18.707 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.666 14.215 19.887 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.868 15.718 19.364 1.00 0.00 H new ATOM 173 N SER A 13 34.625 17.027 24.302 1.00 0.00 N ATOM 174 CA SER A 13 33.602 16.847 25.355 1.00 0.00 C ATOM 175 C SER A 13 32.418 17.811 25.167 1.00 0.00 C ATOM 176 O SER A 13 31.272 17.409 25.374 1.00 0.00 O ATOM 177 CB SER A 13 34.193 17.076 26.751 1.00 0.00 C ATOM 178 OG SER A 13 35.140 16.079 27.107 1.00 0.00 O ATOM 0 H SER A 13 35.520 17.367 24.653 1.00 0.00 H new ATOM 0 HA SER A 13 33.250 15.819 25.268 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.670 18.055 26.785 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.388 17.088 27.486 1.00 0.00 H new ATOM 0 HG SER A 13 35.491 16.266 28.003 1.00 0.00 H new ATOM 184 N GLN A 14 32.656 19.062 24.765 1.00 0.00 N ATOM 185 CA GLN A 14 31.631 20.075 24.491 1.00 0.00 C ATOM 186 C GLN A 14 30.710 19.654 23.330 1.00 0.00 C ATOM 187 O GLN A 14 29.491 19.658 23.507 1.00 0.00 O ATOM 188 CB GLN A 14 32.324 21.425 24.224 1.00 0.00 C ATOM 189 CG GLN A 14 31.360 22.601 24.017 1.00 0.00 C ATOM 190 CD GLN A 14 32.132 23.913 23.937 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.257 24.540 22.892 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.692 24.366 25.035 1.00 0.00 N ATOM 0 H GLN A 14 33.603 19.411 24.616 1.00 0.00 H new ATOM 0 HA GLN A 14 30.983 20.178 25.362 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.983 21.654 25.062 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.955 21.328 23.340 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.787 22.453 23.102 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.645 22.642 24.838 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.592 23.849 25.909 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.227 25.234 25.014 1.00 0.00 H new ATOM 201 N GLU A 15 31.272 19.302 22.163 1.00 0.00 N ATOM 202 CA GLU A 15 30.494 18.831 21.015 1.00 0.00 C ATOM 203 C GLU A 15 29.767 17.507 21.358 1.00 0.00 C ATOM 204 O GLU A 15 28.592 17.329 21.013 1.00 0.00 O ATOM 205 CB GLU A 15 31.347 18.801 19.752 1.00 0.00 C ATOM 206 CG GLU A 15 32.118 20.092 19.377 1.00 0.00 C ATOM 207 CD GLU A 15 31.304 21.404 19.357 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.181 21.412 18.807 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.769 22.461 19.869 1.00 0.00 O ATOM 0 H GLU A 15 32.277 19.337 21.993 1.00 0.00 H new ATOM 0 HA GLU A 15 29.697 19.540 20.788 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.073 17.994 19.856 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.699 18.541 18.915 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.942 20.213 20.081 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.560 19.950 18.391 1.00 0.00 H new ATOM 216 N LEU A 16 30.390 16.613 22.154 1.00 0.00 N ATOM 217 CA LEU A 16 29.798 15.330 22.622 1.00 0.00 C ATOM 218 C LEU A 16 28.597 15.624 23.559 1.00 0.00 C ATOM 219 O LEU A 16 27.560 14.966 23.472 1.00 0.00 O ATOM 220 CB LEU A 16 30.878 14.508 23.346 1.00 0.00 C ATOM 221 CG LEU A 16 30.461 13.115 23.823 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.416 12.109 22.674 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.463 12.602 24.855 1.00 0.00 C ATOM 0 H LEU A 16 31.338 16.760 22.500 1.00 0.00 H new ATOM 0 HA LEU A 16 29.434 14.752 21.772 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.732 14.400 22.677 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.220 15.078 24.210 1.00 0.00 H new ATOM 0 HG LEU A 16 29.464 13.208 24.253 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.116 11.133 23.056 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.697 12.443 21.926 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.403 12.032 22.219 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.162 11.610 25.192 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.454 12.547 24.404 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.489 13.282 25.706 1.00 0.00 H new ATOM 235 N HIS A 17 28.685 16.646 24.416 1.00 0.00 N ATOM 236 CA HIS A 17 27.604 17.077 25.315 1.00 0.00 C ATOM 237 C HIS A 17 26.499 17.725 24.491 1.00 0.00 C ATOM 238 O HIS A 17 25.316 17.480 24.731 1.00 0.00 O ATOM 239 CB HIS A 17 28.158 18.003 26.402 1.00 0.00 C ATOM 240 CG HIS A 17 27.172 18.335 27.501 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.898 18.838 27.341 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.398 18.208 28.849 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.369 19.009 28.563 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.244 18.642 29.515 1.00 0.00 N ATOM 0 H HIS A 17 29.529 17.211 24.508 1.00 0.00 H new ATOM 0 HA HIS A 17 27.172 16.219 25.830 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.036 17.536 26.847 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.491 18.931 25.937 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.302 17.840 29.312 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.377 19.389 28.755 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.097 18.673 30.524 1.00 0.00 H new ATOM 252 N LYS A 18 26.836 18.565 23.490 1.00 0.00 N ATOM 253 CA LYS A 18 25.846 19.200 22.591 1.00 0.00 C ATOM 254 C LYS A 18 25.025 18.114 21.921 1.00 0.00 C ATOM 255 O LYS A 18 23.800 18.175 21.985 1.00 0.00 O ATOM 256 CB LYS A 18 26.504 20.056 21.515 1.00 0.00 C ATOM 257 CG LYS A 18 26.993 21.443 21.971 1.00 0.00 C ATOM 258 CD LYS A 18 27.767 22.019 20.781 1.00 0.00 C ATOM 259 CE LYS A 18 28.407 23.385 20.997 1.00 0.00 C ATOM 260 NZ LYS A 18 29.109 23.761 19.751 1.00 0.00 N ATOM 0 H LYS A 18 27.801 18.823 23.281 1.00 0.00 H new ATOM 0 HA LYS A 18 25.219 19.854 23.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.354 19.507 21.109 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.793 20.192 20.700 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.154 22.085 22.241 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.630 21.364 22.852 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.550 21.312 20.506 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.088 22.088 19.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.648 24.127 21.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.106 23.351 21.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.990 24.261 19.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.333 22.904 19.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.499 24.383 19.183 1.00 0.00 H new ATOM 274 N LEU A 19 25.674 17.103 21.324 1.00 0.00 N ATOM 275 CA LEU A 19 25.032 15.953 20.647 1.00 0.00 C ATOM 276 C LEU A 19 24.017 15.214 21.554 1.00 0.00 C ATOM 277 O LEU A 19 23.039 14.688 21.023 1.00 0.00 O ATOM 278 CB LEU A 19 26.119 14.976 20.169 1.00 0.00 C ATOM 279 CG LEU A 19 26.831 15.398 18.871 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.119 14.582 18.687 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.945 15.155 17.642 1.00 0.00 C ATOM 0 H LEU A 19 26.693 17.057 21.295 1.00 0.00 H new ATOM 0 HA LEU A 19 24.470 16.342 19.798 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.863 14.866 20.958 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.668 13.995 20.018 1.00 0.00 H new ATOM 0 HG LEU A 19 27.053 16.462 18.957 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.615 14.888 17.766 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.784 14.756 19.533 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.873 13.522 18.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.478 15.464 16.743 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.701 14.095 17.573 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.026 15.734 17.736 1.00 0.00 H new ATOM 293 N GLN A 20 24.191 15.222 22.875 1.00 0.00 N ATOM 294 CA GLN A 20 23.264 14.596 23.818 1.00 0.00 C ATOM 295 C GLN A 20 22.037 15.509 24.095 1.00 0.00 C ATOM 296 O GLN A 20 20.939 15.009 24.340 1.00 0.00 O ATOM 297 CB GLN A 20 24.022 14.196 25.097 1.00 0.00 C ATOM 298 CG GLN A 20 24.912 12.965 24.809 1.00 0.00 C ATOM 299 CD GLN A 20 25.917 12.676 25.919 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.757 11.782 26.742 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.032 13.375 25.938 1.00 0.00 N ATOM 0 H GLN A 20 24.989 15.669 23.326 1.00 0.00 H new ATOM 0 HA GLN A 20 22.858 13.685 23.379 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.635 15.028 25.443 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.315 13.968 25.894 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.277 12.091 24.667 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.449 13.124 23.874 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.177 14.122 25.259 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.751 13.170 26.632 1.00 0.00 H new ATOM 310 N THR A 21 22.178 16.843 23.968 1.00 0.00 N ATOM 311 CA THR A 21 21.084 17.821 24.161 1.00 0.00 C ATOM 312 C THR A 21 20.317 18.108 22.849 1.00 0.00 C ATOM 313 O THR A 21 19.112 18.333 22.859 1.00 0.00 O ATOM 314 CB THR A 21 21.569 19.164 24.740 1.00 0.00 C ATOM 315 OG1 THR A 21 22.656 19.735 24.027 1.00 0.00 O ATOM 316 CG2 THR A 21 22.014 19.013 26.198 1.00 0.00 C ATOM 0 H THR A 21 23.067 17.280 23.725 1.00 0.00 H new ATOM 0 HA THR A 21 20.417 17.347 24.881 1.00 0.00 H new ATOM 0 HB THR A 21 20.706 19.825 24.654 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.887 19.161 23.267 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.350 19.978 26.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.177 18.659 26.799 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.832 18.295 26.256 1.00 0.00 H new ATOM 324 N TYR A 22 21.020 18.022 21.730 1.00 0.00 N ATOM 325 CA TYR A 22 20.560 18.203 20.333 1.00 0.00 C ATOM 326 C TYR A 22 19.232 17.482 19.998 1.00 0.00 C ATOM 327 O TYR A 22 18.339 18.158 19.479 1.00 0.00 O ATOM 328 CB TYR A 22 21.707 17.831 19.404 1.00 0.00 C ATOM 329 CG TYR A 22 21.589 18.225 17.940 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.457 19.584 17.586 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.756 17.258 16.921 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.508 19.983 16.236 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.811 17.649 15.566 1.00 0.00 C ATOM 334 CZ TYR A 22 21.700 19.014 15.222 1.00 0.00 C ATOM 335 OH TYR A 22 21.848 19.401 13.926 1.00 0.00 O ATOM 0 H TYR A 22 22.016 17.805 21.763 1.00 0.00 H new ATOM 0 HA TYR A 22 20.301 19.252 20.187 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.618 18.280 19.800 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.839 16.750 19.451 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.315 20.326 18.358 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.842 16.213 17.182 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.401 21.026 15.975 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.938 16.905 14.793 1.00 0.00 H new ATOM 0 HH TYR A 22 21.971 18.610 13.360 1.00 0.00 H new ATOM 345 N PRO A 23 19.020 16.179 20.333 1.00 0.00 N ATOM 346 CA PRO A 23 17.757 15.471 20.059 1.00 0.00 C ATOM 347 C PRO A 23 16.537 16.001 20.869 1.00 0.00 C ATOM 348 O PRO A 23 15.443 15.465 20.701 1.00 0.00 O ATOM 349 CB PRO A 23 18.050 13.988 20.318 1.00 0.00 C ATOM 350 CG PRO A 23 19.178 14.025 21.330 1.00 0.00 C ATOM 351 CD PRO A 23 19.986 15.242 20.892 1.00 0.00 C ATOM 0 HA PRO A 23 17.445 15.643 19.029 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.176 13.468 20.709 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.346 13.471 19.405 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.804 14.133 22.348 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.774 13.113 21.304 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.516 15.684 21.736 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.737 14.967 20.152 1.00 0.00 H new ATOM 359 N ARG A 24 16.702 17.021 21.738 1.00 0.00 N ATOM 360 CA ARG A 24 15.609 17.613 22.533 1.00 0.00 C ATOM 361 C ARG A 24 15.545 19.134 22.353 1.00 0.00 C ATOM 362 O ARG A 24 14.456 19.715 22.420 1.00 0.00 O ATOM 363 CB ARG A 24 15.657 17.146 24.008 1.00 0.00 C ATOM 364 CG ARG A 24 14.236 17.079 24.569 1.00 0.00 C ATOM 365 CD ARG A 24 14.159 16.376 25.941 1.00 0.00 C ATOM 366 NE ARG A 24 12.743 16.141 26.313 1.00 0.00 N ATOM 367 CZ ARG A 24 12.088 14.993 26.413 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.694 13.835 26.371 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.793 15.004 26.561 1.00 0.00 N ATOM 0 H ARG A 24 17.607 17.460 21.908 1.00 0.00 H new ATOM 0 HA ARG A 24 14.661 17.237 22.148 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.132 16.167 24.075 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.261 17.835 24.599 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.841 18.091 24.663 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.597 16.552 23.861 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.696 15.428 25.903 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.646 16.988 26.700 1.00 0.00 H new ATOM 0 HE ARG A 24 12.198 16.978 26.520 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.707 13.793 26.258 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.154 12.974 26.452 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.292 15.891 26.599 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.281 14.125 26.639 1.00 0.00 H new ATOM 383 N THR A 25 16.669 19.818 22.077 1.00 0.00 N ATOM 384 CA THR A 25 16.745 21.263 21.802 1.00 0.00 C ATOM 385 C THR A 25 17.980 21.568 20.955 1.00 0.00 C ATOM 386 O THR A 25 19.108 21.224 21.308 1.00 0.00 O ATOM 387 CB THR A 25 16.655 22.113 23.085 1.00 0.00 C ATOM 388 OG1 THR A 25 16.574 23.462 22.696 1.00 0.00 O ATOM 389 CG2 THR A 25 17.803 21.963 24.085 1.00 0.00 C ATOM 0 H THR A 25 17.581 19.364 22.038 1.00 0.00 H new ATOM 0 HA THR A 25 15.870 21.551 21.220 1.00 0.00 H new ATOM 0 HB THR A 25 15.776 21.750 23.618 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.514 24.029 23.493 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.625 22.611 24.943 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.862 20.927 24.418 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.741 22.245 23.607 1.00 0.00 H new ATOM 397 N ASN A 26 17.768 22.208 19.807 1.00 0.00 N ATOM 398 CA ASN A 26 18.815 22.531 18.832 1.00 0.00 C ATOM 399 C ASN A 26 19.284 23.998 18.811 1.00 0.00 C ATOM 400 O ASN A 26 20.438 24.254 18.456 1.00 0.00 O ATOM 401 CB ASN A 26 18.312 22.084 17.421 1.00 0.00 C ATOM 402 CG ASN A 26 16.958 22.665 17.027 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.648 23.832 17.217 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.063 21.857 16.523 1.00 0.00 N ATOM 0 H ASN A 26 16.842 22.525 19.519 1.00 0.00 H new ATOM 0 HA ASN A 26 19.708 21.986 19.139 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.051 22.376 16.675 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.249 20.996 17.398 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.131 22.205 16.298 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.296 20.878 16.355 1.00 0.00 H new ATOM 411 N THR A 27 18.434 24.959 19.196 1.00 0.00 N ATOM 412 CA THR A 27 18.716 26.396 19.174 1.00 0.00 C ATOM 413 C THR A 27 18.229 27.102 20.431 1.00 0.00 C ATOM 414 O THR A 27 17.360 26.611 21.143 1.00 0.00 O ATOM 415 CB THR A 27 18.103 27.067 17.917 1.00 0.00 C ATOM 416 OG1 THR A 27 16.744 26.739 17.730 1.00 0.00 O ATOM 417 CG2 THR A 27 18.821 26.673 16.626 1.00 0.00 C ATOM 0 H THR A 27 17.499 24.747 19.543 1.00 0.00 H new ATOM 0 HA THR A 27 19.801 26.497 19.137 1.00 0.00 H new ATOM 0 HB THR A 27 18.217 28.134 18.110 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.661 25.779 17.554 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.349 27.172 15.780 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.868 26.972 16.686 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.759 25.593 16.490 1.00 0.00 H new ATOM 425 N GLY A 28 18.819 28.272 20.707 1.00 0.00 N ATOM 426 CA GLY A 28 18.545 29.119 21.871 1.00 0.00 C ATOM 427 C GLY A 28 19.740 30.033 22.103 1.00 0.00 C ATOM 428 O GLY A 28 19.635 31.235 21.872 1.00 0.00 O ATOM 0 H GLY A 28 19.532 28.670 20.096 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.644 29.710 21.704 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.364 28.503 22.752 1.00 0.00 H new ATOM 432 N SER A 29 20.867 29.477 22.574 1.00 0.00 N ATOM 433 CA SER A 29 22.129 30.192 22.791 1.00 0.00 C ATOM 434 C SER A 29 23.060 29.917 21.593 1.00 0.00 C ATOM 435 O SER A 29 23.175 28.775 21.126 1.00 0.00 O ATOM 436 CB SER A 29 22.800 29.757 24.094 1.00 0.00 C ATOM 437 OG SER A 29 22.125 30.313 25.191 1.00 0.00 O ATOM 0 H SER A 29 20.924 28.489 22.821 1.00 0.00 H new ATOM 0 HA SER A 29 21.924 31.260 22.873 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.798 28.670 24.168 1.00 0.00 H new ATOM 0 HB3 SER A 29 23.843 30.075 24.099 1.00 0.00 H new ATOM 0 HG SER A 29 22.560 30.028 26.022 1.00 0.00 H new ATOM 443 N GLY A 30 23.682 30.967 21.048 1.00 0.00 N ATOM 444 CA GLY A 30 24.571 30.904 19.878 1.00 0.00 C ATOM 445 C GLY A 30 25.757 31.856 19.995 1.00 0.00 C ATOM 446 O GLY A 30 26.013 32.391 21.075 1.00 0.00 O ATOM 0 H GLY A 30 23.580 31.912 21.417 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.938 29.885 19.759 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.002 31.145 18.980 1.00 0.00 H new ATOM 450 N THR A 31 26.545 31.982 18.924 1.00 0.00 N ATOM 451 CA THR A 31 27.739 32.830 18.869 1.00 0.00 C ATOM 452 C THR A 31 27.590 33.808 17.678 1.00 0.00 C ATOM 453 O THR A 31 27.500 33.348 16.535 1.00 0.00 O ATOM 454 CB THR A 31 29.050 32.032 18.854 1.00 0.00 C ATOM 455 OG1 THR A 31 30.138 32.922 18.800 1.00 0.00 O ATOM 456 CG2 THR A 31 29.210 31.014 17.728 1.00 0.00 C ATOM 0 H THR A 31 26.367 31.486 18.051 1.00 0.00 H new ATOM 0 HA THR A 31 27.810 33.410 19.789 1.00 0.00 H new ATOM 0 HB THR A 31 29.021 31.449 19.774 1.00 0.00 H new ATOM 0 HG1 THR A 31 30.976 32.414 18.792 1.00 0.00 H new ATOM 0 HG21 THR A 31 30.174 30.514 17.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 28.411 30.275 17.789 1.00 0.00 H new ATOM 0 HG23 THR A 31 29.160 31.524 16.766 1.00 0.00 H new ATOM 464 N PRO A 32 27.557 35.149 17.893 1.00 0.00 N ATOM 465 CA PRO A 32 27.376 36.167 16.843 1.00 0.00 C ATOM 466 C PRO A 32 28.275 36.046 15.585 1.00 0.00 C ATOM 467 O PRO A 32 27.880 36.506 14.514 1.00 0.00 O ATOM 468 CB PRO A 32 27.616 37.512 17.546 1.00 0.00 C ATOM 469 CG PRO A 32 27.177 37.253 18.987 1.00 0.00 C ATOM 470 CD PRO A 32 27.606 35.802 19.203 1.00 0.00 C ATOM 0 HA PRO A 32 26.377 36.043 16.425 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.663 37.809 17.494 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.034 38.312 17.088 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.665 37.930 19.688 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.102 37.382 19.114 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.611 35.754 19.622 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.942 35.303 19.909 1.00 0.00 H new HETATM 478 N NH2 A 33 29.472 35.470 15.686 1.00 0.00 N TER 481 NH2 A 33