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= 0.697 K(o=1.7,f=-3.1!) USER MOD Set 1.2: A 27 THR OG1 : rot -63:sc= 1.01 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.661 X(o=1.3,f=0.91) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.598 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.105 (180deg=0) USER MOD Single : A 2 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 78:sc= 1.23 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 17 HIS : no HD1:sc= -0.0558 X(o=-0.056,f=-0.51) USER MOD Single : A 18 LYS NZ :NH3+ -105:sc= 0.879 (180deg=-0.523!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 10:sc= 1.1 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 44.227 29.696 25.844 1.00 0.00 N ATOM 2 CA CYS A 1 44.678 28.294 25.723 1.00 0.00 C ATOM 3 C CYS A 1 46.106 28.188 26.252 1.00 0.00 C ATOM 4 O CYS A 1 46.835 29.168 26.147 1.00 0.00 O ATOM 5 CB CYS A 1 44.564 27.787 24.271 1.00 0.00 C ATOM 6 SG CYS A 1 45.195 26.111 23.987 1.00 0.00 S ATOM 0 H1 CYS A 1 43.680 29.959 25.000 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.629 29.797 26.689 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.054 30.321 25.929 1.00 0.00 H new ATOM 0 HA CYS A 1 44.030 27.653 26.321 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.516 27.819 23.973 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.102 28.476 23.619 1.00 0.00 H new ATOM 11 N SER A 2 46.495 27.034 26.800 1.00 0.00 N ATOM 12 CA SER A 2 47.854 26.760 27.299 1.00 0.00 C ATOM 13 C SER A 2 48.392 25.462 26.702 1.00 0.00 C ATOM 14 O SER A 2 49.307 25.505 25.887 1.00 0.00 O ATOM 15 CB SER A 2 47.919 26.788 28.834 1.00 0.00 C ATOM 16 OG SER A 2 47.567 28.080 29.308 1.00 0.00 O ATOM 0 H SER A 2 45.862 26.242 26.914 1.00 0.00 H new ATOM 0 HA SER A 2 48.510 27.563 26.964 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.242 26.042 29.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.923 26.529 29.169 1.00 0.00 H new ATOM 0 HG SER A 2 47.608 28.092 30.287 1.00 0.00 H new ATOM 22 N ASN A 3 47.823 24.300 27.043 1.00 0.00 N ATOM 23 CA ASN A 3 48.233 23.002 26.475 1.00 0.00 C ATOM 24 C ASN A 3 47.253 22.591 25.367 1.00 0.00 C ATOM 25 O ASN A 3 46.084 22.326 25.639 1.00 0.00 O ATOM 26 CB ASN A 3 48.339 21.920 27.562 1.00 0.00 C ATOM 27 CG ASN A 3 48.795 20.606 26.936 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.677 20.570 26.088 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.157 19.505 27.248 1.00 0.00 N ATOM 0 H ASN A 3 47.064 24.229 27.721 1.00 0.00 H new ATOM 0 HA ASN A 3 49.227 23.109 26.041 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.045 22.232 28.332 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.374 21.786 28.051 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.397 18.628 26.786 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.421 19.525 27.953 1.00 0.00 H new ATOM 36 N LEU A 4 47.698 22.600 24.111 1.00 0.00 N ATOM 37 CA LEU A 4 46.899 22.291 22.918 1.00 0.00 C ATOM 38 C LEU A 4 45.962 21.080 23.023 1.00 0.00 C ATOM 39 O LEU A 4 44.762 21.240 22.804 1.00 0.00 O ATOM 40 CB LEU A 4 47.797 22.208 21.670 1.00 0.00 C ATOM 41 CG LEU A 4 48.371 23.568 21.219 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.424 23.354 20.133 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.290 24.491 20.646 1.00 0.00 C ATOM 0 H LEU A 4 48.665 22.832 23.884 1.00 0.00 H new ATOM 0 HA LEU A 4 46.212 23.132 22.825 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.623 21.526 21.874 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.223 21.777 20.850 1.00 0.00 H new ATOM 0 HG LEU A 4 48.804 24.035 22.103 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.825 24.318 19.820 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.231 22.736 20.526 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.968 22.855 19.278 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.742 25.435 20.342 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.827 24.016 19.781 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.532 24.679 21.406 1.00 0.00 H new ATOM 55 N SER A 5 46.454 19.875 23.339 1.00 0.00 N ATOM 56 CA SER A 5 45.587 18.684 23.477 1.00 0.00 C ATOM 57 C SER A 5 44.479 18.871 24.521 1.00 0.00 C ATOM 58 O SER A 5 43.321 18.549 24.250 1.00 0.00 O ATOM 59 CB SER A 5 46.405 17.405 23.722 1.00 0.00 C ATOM 60 OG SER A 5 47.396 17.591 24.729 1.00 0.00 O ATOM 0 H SER A 5 47.444 19.693 23.505 1.00 0.00 H new ATOM 0 HA SER A 5 45.080 18.562 22.520 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.735 16.597 24.017 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.885 17.098 22.793 1.00 0.00 H new ATOM 0 HG SER A 5 47.893 16.756 24.857 1.00 0.00 H new ATOM 66 N THR A 6 44.783 19.496 25.660 1.00 0.00 N ATOM 67 CA THR A 6 43.782 19.781 26.698 1.00 0.00 C ATOM 68 C THR A 6 42.763 20.794 26.158 1.00 0.00 C ATOM 69 O THR A 6 41.567 20.678 26.420 1.00 0.00 O ATOM 70 CB THR A 6 44.424 20.277 27.998 1.00 0.00 C ATOM 71 OG1 THR A 6 45.514 19.451 28.365 1.00 0.00 O ATOM 72 CG2 THR A 6 43.453 20.267 29.177 1.00 0.00 C ATOM 0 H THR A 6 45.723 19.818 25.891 1.00 0.00 H new ATOM 0 HA THR A 6 43.269 18.852 26.945 1.00 0.00 H new ATOM 0 HB THR A 6 44.743 21.299 27.794 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.912 19.785 29.196 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.962 20.628 30.071 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.605 20.915 28.956 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.098 19.251 29.347 1.00 0.00 H new ATOM 80 N CYS A 7 43.188 21.780 25.356 1.00 0.00 N ATOM 81 CA CYS A 7 42.270 22.744 24.749 1.00 0.00 C ATOM 82 C CYS A 7 41.324 22.013 23.753 1.00 0.00 C ATOM 83 O CYS A 7 40.146 22.384 23.673 1.00 0.00 O ATOM 84 CB CYS A 7 43.061 23.893 24.066 1.00 0.00 C ATOM 85 SG CYS A 7 44.120 24.868 25.212 1.00 0.00 S ATOM 0 H CYS A 7 44.168 21.928 25.114 1.00 0.00 H new ATOM 0 HA CYS A 7 41.653 23.198 25.525 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.688 23.470 23.281 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.354 24.567 23.581 1.00 0.00 H new ATOM 90 N VAL A 8 41.838 21.057 22.971 1.00 0.00 N ATOM 91 CA VAL A 8 41.039 20.225 22.041 1.00 0.00 C ATOM 92 C VAL A 8 40.011 19.389 22.823 1.00 0.00 C ATOM 93 O VAL A 8 38.852 19.357 22.402 1.00 0.00 O ATOM 94 CB VAL A 8 41.889 19.332 21.144 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.031 18.448 20.238 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.788 20.142 20.219 1.00 0.00 C ATOM 0 H VAL A 8 42.832 20.830 22.960 1.00 0.00 H new ATOM 0 HA VAL A 8 40.519 20.914 21.376 1.00 0.00 H new ATOM 0 HB VAL A 8 42.482 18.727 21.830 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.677 17.828 19.616 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.395 17.809 20.850 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.408 19.076 19.601 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.375 19.465 19.598 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.175 20.779 19.582 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.458 20.762 20.814 1.00 0.00 H new ATOM 106 N LEU A 9 40.364 18.874 24.021 1.00 0.00 N ATOM 107 CA LEU A 9 39.421 18.116 24.868 1.00 0.00 C ATOM 108 C LEU A 9 38.248 19.060 25.270 1.00 0.00 C ATOM 109 O LEU A 9 37.109 18.617 25.390 1.00 0.00 O ATOM 110 CB LEU A 9 40.130 17.529 26.129 1.00 0.00 C ATOM 111 CG LEU A 9 41.031 16.320 25.825 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.751 15.926 27.102 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.241 15.099 25.335 1.00 0.00 C ATOM 0 H LEU A 9 41.297 18.970 24.422 1.00 0.00 H new ATOM 0 HA LEU A 9 39.033 17.267 24.306 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.731 18.311 26.594 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.373 17.233 26.856 1.00 0.00 H new ATOM 0 HG LEU A 9 41.720 16.616 25.034 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.396 15.069 26.907 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.356 16.763 27.452 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.019 15.663 27.866 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.928 14.277 25.136 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.526 14.797 26.100 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.707 15.355 24.420 1.00 0.00 H new ATOM 125 N GLY A 10 38.523 20.345 25.455 1.00 0.00 N ATOM 126 CA GLY A 10 37.527 21.367 25.798 1.00 0.00 C ATOM 127 C GLY A 10 36.518 21.505 24.661 1.00 0.00 C ATOM 128 O GLY A 10 35.308 21.412 24.846 1.00 0.00 O ATOM 0 H GLY A 10 39.467 20.721 25.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.015 21.094 26.720 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.020 22.323 25.978 1.00 0.00 H new ATOM 132 N LYS A 11 37.020 21.625 23.421 1.00 0.00 N ATOM 133 CA LYS A 11 36.185 21.703 22.183 1.00 0.00 C ATOM 134 C LYS A 11 35.362 20.428 22.035 1.00 0.00 C ATOM 135 O LYS A 11 34.149 20.480 21.878 1.00 0.00 O ATOM 136 CB LYS A 11 37.028 21.933 20.908 1.00 0.00 C ATOM 137 CG LYS A 11 37.891 23.200 20.915 1.00 0.00 C ATOM 138 CD LYS A 11 37.109 24.522 20.988 1.00 0.00 C ATOM 139 CE LYS A 11 38.119 25.662 20.828 1.00 0.00 C ATOM 140 NZ LYS A 11 37.503 27.003 20.905 1.00 0.00 N ATOM 0 H LYS A 11 38.022 21.672 23.234 1.00 0.00 H new ATOM 0 HA LYS A 11 35.527 22.565 22.293 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.678 21.071 20.762 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.356 21.975 20.051 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.573 23.152 21.764 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.504 23.208 20.014 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.354 24.565 20.203 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.584 24.605 21.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.881 25.575 21.603 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.626 25.557 19.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.238 27.730 20.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.795 27.104 20.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.042 27.121 21.830 1.00 0.00 H new ATOM 154 N LEU A 12 35.997 19.261 22.173 1.00 0.00 N ATOM 155 CA LEU A 12 35.306 17.970 22.127 1.00 0.00 C ATOM 156 C LEU A 12 34.203 17.872 23.192 1.00 0.00 C ATOM 157 O LEU A 12 33.140 17.325 22.916 1.00 0.00 O ATOM 158 CB LEU A 12 36.342 16.810 22.264 1.00 0.00 C ATOM 159 CG LEU A 12 37.248 16.653 21.035 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.410 15.713 21.366 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.512 16.063 19.836 1.00 0.00 C ATOM 0 H LEU A 12 37.004 19.185 22.320 1.00 0.00 H new ATOM 0 HA LEU A 12 34.810 17.881 21.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.962 16.988 23.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.809 15.875 22.435 1.00 0.00 H new ATOM 0 HG LEU A 12 37.597 17.653 20.778 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.051 15.604 20.491 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.990 16.127 22.191 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.018 14.737 21.652 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.200 15.974 18.995 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.126 15.077 20.095 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.684 16.716 19.560 1.00 0.00 H new ATOM 173 N SER A 13 34.427 18.424 24.392 1.00 0.00 N ATOM 174 CA SER A 13 33.429 18.467 25.469 1.00 0.00 C ATOM 175 C SER A 13 32.226 19.310 25.047 1.00 0.00 C ATOM 176 O SER A 13 31.085 18.922 25.326 1.00 0.00 O ATOM 177 CB SER A 13 34.035 18.946 26.803 1.00 0.00 C ATOM 178 OG SER A 13 35.107 18.112 27.193 1.00 0.00 O ATOM 0 H SER A 13 35.315 18.858 24.645 1.00 0.00 H new ATOM 0 HA SER A 13 33.080 17.449 25.645 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.385 19.973 26.701 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.268 18.946 27.577 1.00 0.00 H new ATOM 0 HG SER A 13 35.907 18.344 26.677 1.00 0.00 H new ATOM 184 N GLN A 14 32.472 20.429 24.338 1.00 0.00 N ATOM 185 CA GLN A 14 31.383 21.265 23.831 1.00 0.00 C ATOM 186 C GLN A 14 30.578 20.463 22.786 1.00 0.00 C ATOM 187 O GLN A 14 29.354 20.490 22.818 1.00 0.00 O ATOM 188 CB GLN A 14 31.931 22.591 23.262 1.00 0.00 C ATOM 189 CG GLN A 14 32.534 23.519 24.332 1.00 0.00 C ATOM 190 CD GLN A 14 33.139 24.785 23.741 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.160 24.780 23.075 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.579 25.944 24.000 1.00 0.00 N ATOM 0 H GLN A 14 33.407 20.766 24.109 1.00 0.00 H new ATOM 0 HA GLN A 14 30.710 21.535 24.645 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.693 22.369 22.515 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.126 23.117 22.749 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.759 23.792 25.048 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.302 22.978 24.884 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.724 25.985 24.554 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.999 26.804 23.647 1.00 0.00 H new ATOM 201 N GLU A 15 31.253 19.731 21.874 1.00 0.00 N ATOM 202 CA GLU A 15 30.575 18.901 20.867 1.00 0.00 C ATOM 203 C GLU A 15 29.764 17.805 21.550 1.00 0.00 C ATOM 204 O GLU A 15 28.633 17.546 21.153 1.00 0.00 O ATOM 205 CB GLU A 15 31.540 18.355 19.791 1.00 0.00 C ATOM 206 CG GLU A 15 32.362 19.426 19.038 1.00 0.00 C ATOM 207 CD GLU A 15 31.535 20.649 18.623 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.738 20.544 17.664 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.659 21.733 19.238 1.00 0.00 O ATOM 0 H GLU A 15 32.271 19.701 21.818 1.00 0.00 H new ATOM 0 HA GLU A 15 29.880 19.538 20.320 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.230 17.658 20.266 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.962 17.786 19.063 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.186 19.752 19.672 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.803 18.976 18.148 1.00 0.00 H new ATOM 216 N LEU A 16 30.302 17.199 22.607 1.00 0.00 N ATOM 217 CA LEU A 16 29.610 16.141 23.373 1.00 0.00 C ATOM 218 C LEU A 16 28.339 16.711 23.998 1.00 0.00 C ATOM 219 O LEU A 16 27.270 16.115 23.927 1.00 0.00 O ATOM 220 CB LEU A 16 30.544 15.518 24.455 1.00 0.00 C ATOM 221 CG LEU A 16 31.585 14.522 23.910 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.672 14.279 24.959 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.958 13.166 23.579 1.00 0.00 C ATOM 0 H LEU A 16 31.231 17.422 22.964 1.00 0.00 H new ATOM 0 HA LEU A 16 29.336 15.337 22.690 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.067 16.323 24.971 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.929 15.010 25.198 1.00 0.00 H new ATOM 0 HG LEU A 16 31.999 14.961 23.002 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.405 13.574 24.567 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.166 15.221 25.196 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.221 13.869 25.862 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.726 12.493 23.198 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.517 12.740 24.480 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.184 13.298 22.823 1.00 0.00 H new ATOM 235 N HIS A 17 28.432 17.924 24.565 1.00 0.00 N ATOM 236 CA HIS A 17 27.318 18.661 25.144 1.00 0.00 C ATOM 237 C HIS A 17 26.253 18.938 24.070 1.00 0.00 C ATOM 238 O HIS A 17 25.071 18.671 24.305 1.00 0.00 O ATOM 239 CB HIS A 17 27.824 19.952 25.812 1.00 0.00 C ATOM 240 CG HIS A 17 26.806 20.674 26.659 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.571 21.134 26.256 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.977 21.047 27.966 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.014 21.778 27.300 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.827 21.745 28.366 1.00 0.00 N ATOM 0 H HIS A 17 29.317 18.428 24.631 1.00 0.00 H new ATOM 0 HA HIS A 17 26.847 18.059 25.921 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.685 19.708 26.435 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.175 20.631 25.035 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.842 20.841 28.579 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.045 22.255 27.281 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.646 22.148 29.285 1.00 0.00 H new ATOM 252 N LYS A 18 26.654 19.414 22.876 1.00 0.00 N ATOM 253 CA LYS A 18 25.743 19.669 21.738 1.00 0.00 C ATOM 254 C LYS A 18 25.009 18.393 21.361 1.00 0.00 C ATOM 255 O LYS A 18 23.785 18.366 21.282 1.00 0.00 O ATOM 256 CB LYS A 18 26.493 20.157 20.493 1.00 0.00 C ATOM 257 CG LYS A 18 27.052 21.588 20.512 1.00 0.00 C ATOM 258 CD LYS A 18 27.876 21.781 19.229 1.00 0.00 C ATOM 259 CE LYS A 18 28.621 23.112 19.158 1.00 0.00 C ATOM 260 NZ LYS A 18 29.605 23.087 18.053 1.00 0.00 N ATOM 0 H LYS A 18 27.628 19.635 22.670 1.00 0.00 H new ATOM 0 HA LYS A 18 25.049 20.444 22.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.324 19.475 20.313 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.819 20.071 19.640 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.242 22.315 20.560 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.673 21.745 21.394 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.598 20.968 19.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.211 21.703 18.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.913 23.926 19.006 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.129 23.304 20.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.563 22.982 18.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.399 22.286 17.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.546 23.975 17.515 1.00 0.00 H new ATOM 274 N LEU A 19 25.752 17.295 21.145 1.00 0.00 N ATOM 275 CA LEU A 19 25.242 15.942 20.772 1.00 0.00 C ATOM 276 C LEU A 19 24.281 15.395 21.837 1.00 0.00 C ATOM 277 O LEU A 19 23.272 14.818 21.454 1.00 0.00 O ATOM 278 CB LEU A 19 26.392 14.975 20.520 1.00 0.00 C ATOM 279 CG LEU A 19 27.146 15.268 19.219 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.411 14.398 19.142 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.306 14.962 17.972 1.00 0.00 C ATOM 0 H LEU A 19 26.769 17.314 21.226 1.00 0.00 H new ATOM 0 HA LEU A 19 24.681 16.043 19.843 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.089 15.023 21.356 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.003 13.957 20.487 1.00 0.00 H new ATOM 0 HG LEU A 19 27.387 16.331 19.234 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.943 14.611 18.215 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.058 14.620 19.991 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.130 13.345 19.166 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.887 15.187 17.078 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.029 13.908 17.969 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.404 15.574 17.982 1.00 0.00 H new ATOM 293 N GLN A 20 24.535 15.609 23.134 1.00 0.00 N ATOM 294 CA GLN A 20 23.630 15.145 24.191 1.00 0.00 C ATOM 295 C GLN A 20 22.266 15.932 24.169 1.00 0.00 C ATOM 296 O GLN A 20 21.188 15.377 24.462 1.00 0.00 O ATOM 297 CB GLN A 20 24.294 15.293 25.560 1.00 0.00 C ATOM 298 CG GLN A 20 23.520 14.568 26.672 1.00 0.00 C ATOM 299 CD GLN A 20 24.284 14.589 27.996 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.256 13.881 28.200 1.00 0.00 O ATOM 301 NE2 GLN A 20 23.869 15.372 28.970 1.00 0.00 N ATOM 0 H GLN A 20 25.360 16.101 23.476 1.00 0.00 H new ATOM 0 HA GLN A 20 23.416 14.092 24.005 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.309 14.899 25.512 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.374 16.351 25.809 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.547 15.040 26.806 1.00 0.00 H new ATOM 0 HG3 GLN A 20 23.336 13.536 26.374 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.059 15.975 28.829 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.358 15.375 29.865 1.00 0.00 H new ATOM 310 N THR A 21 22.271 17.226 23.774 1.00 0.00 N ATOM 311 CA THR A 21 21.054 18.038 23.651 1.00 0.00 C ATOM 312 C THR A 21 20.315 17.843 22.330 1.00 0.00 C ATOM 313 O THR A 21 19.086 17.864 22.353 1.00 0.00 O ATOM 314 CB THR A 21 21.380 19.532 23.837 1.00 0.00 C ATOM 315 OG1 THR A 21 22.480 20.013 23.073 1.00 0.00 O ATOM 316 CG2 THR A 21 21.721 19.846 25.298 1.00 0.00 C ATOM 0 H THR A 21 23.124 17.731 23.533 1.00 0.00 H new ATOM 0 HA THR A 21 20.388 17.692 24.442 1.00 0.00 H new ATOM 0 HB THR A 21 20.471 20.027 23.494 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.755 19.328 22.429 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.947 20.908 25.399 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.871 19.594 25.932 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.588 19.260 25.603 1.00 0.00 H new ATOM 324 N TYR A 22 21.011 17.689 21.187 1.00 0.00 N ATOM 325 CA TYR A 22 20.477 17.521 19.813 1.00 0.00 C ATOM 326 C TYR A 22 19.175 16.687 19.704 1.00 0.00 C ATOM 327 O TYR A 22 18.212 17.202 19.135 1.00 0.00 O ATOM 328 CB TYR A 22 21.568 17.092 18.823 1.00 0.00 C ATOM 329 CG TYR A 22 21.883 18.148 17.782 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.943 18.417 16.772 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.109 18.837 17.819 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.236 19.386 15.795 1.00 0.00 C ATOM 333 CE2 TYR A 22 23.397 19.806 16.840 1.00 0.00 C ATOM 334 CZ TYR A 22 22.456 20.093 15.831 1.00 0.00 C ATOM 335 OH TYR A 22 22.720 21.037 14.890 1.00 0.00 O ATOM 0 H TYR A 22 22.031 17.677 21.195 1.00 0.00 H new ATOM 0 HA TYR A 22 20.150 18.517 19.515 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.477 16.854 19.376 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.253 16.178 18.319 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.004 17.884 16.746 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.827 18.623 18.597 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.521 19.590 15.011 1.00 0.00 H new ATOM 0 HE2 TYR A 22 24.341 20.331 16.862 1.00 0.00 H new ATOM 0 HH TYR A 22 23.602 21.430 15.059 1.00 0.00 H new ATOM 345 N PRO A 23 19.099 15.449 20.248 1.00 0.00 N ATOM 346 CA PRO A 23 17.905 14.588 20.210 1.00 0.00 C ATOM 347 C PRO A 23 16.592 15.223 20.735 1.00 0.00 C ATOM 348 O PRO A 23 15.525 14.669 20.472 1.00 0.00 O ATOM 349 CB PRO A 23 18.257 13.367 21.061 1.00 0.00 C ATOM 350 CG PRO A 23 19.772 13.258 20.907 1.00 0.00 C ATOM 351 CD PRO A 23 20.202 14.722 20.868 1.00 0.00 C ATOM 0 HA PRO A 23 17.685 14.366 19.166 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.967 13.505 22.103 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.751 12.469 20.706 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.228 12.723 21.740 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.051 12.728 19.996 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.401 15.097 21.872 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.121 14.844 20.294 1.00 0.00 H new ATOM 359 N ARG A 24 16.624 16.361 21.455 1.00 0.00 N ATOM 360 CA ARG A 24 15.422 17.066 21.945 1.00 0.00 C ATOM 361 C ARG A 24 15.477 18.581 21.734 1.00 0.00 C ATOM 362 O ARG A 24 14.428 19.222 21.723 1.00 0.00 O ATOM 363 CB ARG A 24 15.137 16.663 23.409 1.00 0.00 C ATOM 364 CG ARG A 24 13.669 16.921 23.804 1.00 0.00 C ATOM 365 CD ARG A 24 13.364 16.413 25.216 1.00 0.00 C ATOM 366 NE ARG A 24 11.962 16.676 25.595 1.00 0.00 N ATOM 367 CZ ARG A 24 11.055 15.818 26.035 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.270 14.533 26.100 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.899 16.265 26.431 1.00 0.00 N ATOM 0 H ARG A 24 17.495 16.823 21.716 1.00 0.00 H new ATOM 0 HA ARG A 24 14.576 16.746 21.337 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.369 15.607 23.546 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.795 17.223 24.074 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.460 17.989 23.749 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.008 16.429 23.090 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.561 15.342 25.269 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.032 16.896 25.930 1.00 0.00 H new ATOM 0 HE ARG A 24 11.652 17.644 25.506 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.168 14.151 25.804 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.540 13.911 26.446 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.701 17.265 26.400 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.191 15.615 26.772 1.00 0.00 H new ATOM 383 N THR A 25 16.659 19.176 21.535 1.00 0.00 N ATOM 384 CA THR A 25 16.814 20.614 21.266 1.00 0.00 C ATOM 385 C THR A 25 18.104 20.935 20.506 1.00 0.00 C ATOM 386 O THR A 25 19.178 20.417 20.801 1.00 0.00 O ATOM 387 CB THR A 25 16.713 21.449 22.554 1.00 0.00 C ATOM 388 OG1 THR A 25 16.637 22.811 22.194 1.00 0.00 O ATOM 389 CG2 THR A 25 17.874 21.293 23.535 1.00 0.00 C ATOM 0 H THR A 25 17.544 18.670 21.556 1.00 0.00 H new ATOM 0 HA THR A 25 15.983 20.892 20.618 1.00 0.00 H new ATOM 0 HB THR A 25 15.827 21.081 23.071 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.570 23.360 23.003 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.701 21.925 24.406 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.947 20.252 23.850 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.803 21.591 23.049 1.00 0.00 H new ATOM 397 N ASN A 26 17.998 21.835 19.526 1.00 0.00 N ATOM 398 CA ASN A 26 19.107 22.314 18.683 1.00 0.00 C ATOM 399 C ASN A 26 19.346 23.824 18.844 1.00 0.00 C ATOM 400 O ASN A 26 20.488 24.281 18.865 1.00 0.00 O ATOM 401 CB ASN A 26 18.844 21.909 17.211 1.00 0.00 C ATOM 402 CG ASN A 26 17.464 22.311 16.694 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.036 23.453 16.792 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.688 21.377 16.193 1.00 0.00 N ATOM 0 H ASN A 26 17.107 22.269 19.285 1.00 0.00 H new ATOM 0 HA ASN A 26 20.031 21.838 19.012 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.605 22.365 16.578 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.956 20.829 17.116 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.741 21.608 15.891 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.032 20.421 16.106 1.00 0.00 H new ATOM 411 N THR A 27 18.271 24.584 19.064 1.00 0.00 N ATOM 412 CA THR A 27 18.230 26.045 19.220 1.00 0.00 C ATOM 413 C THR A 27 17.343 26.445 20.404 1.00 0.00 C ATOM 414 O THR A 27 16.255 25.907 20.607 1.00 0.00 O ATOM 415 CB THR A 27 17.728 26.731 17.935 1.00 0.00 C ATOM 416 OG1 THR A 27 16.537 26.153 17.445 1.00 0.00 O ATOM 417 CG2 THR A 27 18.756 26.676 16.805 1.00 0.00 C ATOM 0 H THR A 27 17.342 24.170 19.144 1.00 0.00 H new ATOM 0 HA THR A 27 19.249 26.379 19.415 1.00 0.00 H new ATOM 0 HB THR A 27 17.548 27.765 18.228 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.704 25.219 17.199 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.353 27.173 15.922 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.670 27.180 17.120 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.979 25.636 16.566 1.00 0.00 H new ATOM 425 N GLY A 28 17.818 27.404 21.205 1.00 0.00 N ATOM 426 CA GLY A 28 17.137 27.880 22.426 1.00 0.00 C ATOM 427 C GLY A 28 18.010 28.816 23.255 1.00 0.00 C ATOM 428 O GLY A 28 17.598 29.914 23.616 1.00 0.00 O ATOM 0 H GLY A 28 18.701 27.883 21.025 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.218 28.397 22.148 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.849 27.023 23.035 1.00 0.00 H new ATOM 432 N SER A 29 19.266 28.432 23.468 1.00 0.00 N ATOM 433 CA SER A 29 20.295 29.185 24.187 1.00 0.00 C ATOM 434 C SER A 29 21.664 28.695 23.712 1.00 0.00 C ATOM 435 O SER A 29 21.877 27.489 23.610 1.00 0.00 O ATOM 436 CB SER A 29 20.135 29.036 25.702 1.00 0.00 C ATOM 437 OG SER A 29 18.890 29.596 26.138 1.00 0.00 O ATOM 0 H SER A 29 19.614 27.537 23.125 1.00 0.00 H new ATOM 0 HA SER A 29 20.195 30.249 23.972 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.181 27.982 25.975 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.961 29.533 26.210 1.00 0.00 H new ATOM 0 HG SER A 29 18.805 29.490 27.109 1.00 0.00 H new ATOM 443 N GLY A 30 22.555 29.615 23.344 1.00 0.00 N ATOM 444 CA GLY A 30 23.882 29.331 22.806 1.00 0.00 C ATOM 445 C GLY A 30 24.519 30.614 22.249 1.00 0.00 C ATOM 446 O GLY A 30 24.200 31.720 22.686 1.00 0.00 O ATOM 0 H GLY A 30 22.364 30.614 23.416 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.516 28.912 23.587 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.809 28.581 22.018 1.00 0.00 H new ATOM 450 N THR A 31 25.405 30.502 21.248 1.00 0.00 N ATOM 451 CA THR A 31 26.128 31.641 20.632 1.00 0.00 C ATOM 452 C THR A 31 25.861 31.682 19.110 1.00 0.00 C ATOM 453 O THR A 31 25.885 30.630 18.464 1.00 0.00 O ATOM 454 CB THR A 31 27.632 31.629 20.963 1.00 0.00 C ATOM 455 OG1 THR A 31 28.264 32.747 20.378 1.00 0.00 O ATOM 456 CG2 THR A 31 28.395 30.386 20.472 1.00 0.00 C ATOM 0 H THR A 31 25.648 29.603 20.831 1.00 0.00 H new ATOM 0 HA THR A 31 25.739 32.562 21.067 1.00 0.00 H new ATOM 0 HB THR A 31 27.670 31.638 22.052 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.220 32.733 20.595 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.445 30.470 20.752 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.968 29.493 20.928 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.313 30.314 19.387 1.00 0.00 H new ATOM 464 N PRO A 32 25.637 32.870 18.497 1.00 0.00 N ATOM 465 CA PRO A 32 25.418 33.030 17.053 1.00 0.00 C ATOM 466 C PRO A 32 26.556 32.543 16.136 1.00 0.00 C ATOM 467 O PRO A 32 26.313 32.300 14.957 1.00 0.00 O ATOM 468 CB PRO A 32 25.210 34.533 16.813 1.00 0.00 C ATOM 469 CG PRO A 32 24.763 35.067 18.167 1.00 0.00 C ATOM 470 CD PRO A 32 25.516 34.172 19.148 1.00 0.00 C ATOM 0 HA PRO A 32 24.566 32.403 16.791 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.129 35.014 16.478 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.458 34.714 16.045 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.025 36.117 18.294 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.683 34.990 18.296 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.498 34.586 19.378 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.977 34.087 20.091 1.00 0.00 H new HETATM 478 N NH2 A 33 27.789 32.406 16.628 1.00 0.00 N TER 481 NH2 A 33