USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 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= 0.644 K(o=1.6,f=-1.8) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 0.915 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.12 K(o=2.2,f=1.6) USER MOD Set 2.2: A 5 SER OG : rot 80:sc= 0.364 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.718 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.192 K(o=-0.19,f=-1.9) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.00033) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 1.25 (180deg=1.16) USER MOD Single : A 20 GLN : amide:sc= -0.0105 K(o=-0.01,f=-2.8!) USER MOD Single : A 21 THR OG1 : rot 11:sc= 0.871 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=-0.00194 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.959 28.856 28.246 1.00 0.00 N ATOM 2 CA CYS A 1 43.550 27.694 27.552 1.00 0.00 C ATOM 3 C CYS A 1 45.040 27.682 27.872 1.00 0.00 C ATOM 4 O CYS A 1 45.701 28.653 27.521 1.00 0.00 O ATOM 5 CB CYS A 1 43.300 27.737 26.030 1.00 0.00 C ATOM 6 SG CYS A 1 44.241 26.508 25.081 1.00 0.00 S ATOM 0 H1 CYS A 1 41.939 28.896 28.049 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.111 28.762 29.271 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.411 29.729 27.908 1.00 0.00 H new ATOM 0 HA CYS A 1 43.077 26.776 27.901 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.237 27.585 25.844 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.549 28.732 25.661 1.00 0.00 H new ATOM 11 N SER A 2 45.573 26.594 28.445 1.00 0.00 N ATOM 12 CA SER A 2 46.997 26.487 28.819 1.00 0.00 C ATOM 13 C SER A 2 47.790 25.337 28.175 1.00 0.00 C ATOM 14 O SER A 2 49.018 25.362 28.209 1.00 0.00 O ATOM 15 CB SER A 2 47.115 26.358 30.344 1.00 0.00 C ATOM 16 OG SER A 2 46.284 27.304 30.991 1.00 0.00 O ATOM 0 H SER A 2 45.030 25.759 28.664 1.00 0.00 H new ATOM 0 HA SER A 2 47.446 27.402 28.432 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.836 25.350 30.652 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.151 26.508 30.648 1.00 0.00 H new ATOM 0 HG SER A 2 46.371 27.206 31.962 1.00 0.00 H new ATOM 22 N ASN A 3 47.123 24.342 27.574 1.00 0.00 N ATOM 23 CA ASN A 3 47.759 23.212 26.894 1.00 0.00 C ATOM 24 C ASN A 3 46.936 22.800 25.668 1.00 0.00 C ATOM 25 O ASN A 3 45.773 22.432 25.824 1.00 0.00 O ATOM 26 CB ASN A 3 47.917 22.036 27.879 1.00 0.00 C ATOM 27 CG ASN A 3 48.439 20.816 27.147 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.337 20.907 26.330 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.842 19.672 27.350 1.00 0.00 N ATOM 0 H ASN A 3 46.104 24.302 27.548 1.00 0.00 H new ATOM 0 HA ASN A 3 48.749 23.508 26.548 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.603 22.311 28.680 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.958 21.809 28.344 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.127 18.847 26.822 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.090 19.604 28.036 1.00 0.00 H new ATOM 36 N LEU A 4 47.540 22.824 24.475 1.00 0.00 N ATOM 37 CA LEU A 4 46.910 22.516 23.186 1.00 0.00 C ATOM 38 C LEU A 4 46.079 21.215 23.193 1.00 0.00 C ATOM 39 O LEU A 4 44.892 21.287 22.880 1.00 0.00 O ATOM 40 CB LEU A 4 47.977 22.480 22.074 1.00 0.00 C ATOM 41 CG LEU A 4 48.665 23.833 21.817 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.834 23.642 20.854 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.711 24.867 21.207 1.00 0.00 C ATOM 0 H LEU A 4 48.525 23.070 24.377 1.00 0.00 H new ATOM 0 HA LEU A 4 46.198 23.317 22.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.736 21.743 22.338 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.511 22.140 21.149 1.00 0.00 H new ATOM 0 HG LEU A 4 49.005 24.203 22.784 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.318 24.602 20.675 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.554 22.948 21.288 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.466 23.239 19.910 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.245 25.804 21.045 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.333 24.496 20.255 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.876 25.038 21.887 1.00 0.00 H new ATOM 55 N SER A 5 46.653 20.064 23.575 1.00 0.00 N ATOM 56 CA SER A 5 45.899 18.800 23.624 1.00 0.00 C ATOM 57 C SER A 5 44.675 18.880 24.548 1.00 0.00 C ATOM 58 O SER A 5 43.584 18.477 24.145 1.00 0.00 O ATOM 59 CB SER A 5 46.813 17.611 23.958 1.00 0.00 C ATOM 60 OG SER A 5 47.532 17.788 25.163 1.00 0.00 O ATOM 0 H SER A 5 47.631 19.981 23.853 1.00 0.00 H new ATOM 0 HA SER A 5 45.504 18.626 22.623 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.210 16.706 24.031 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.517 17.460 23.140 1.00 0.00 H new ATOM 0 HG SER A 5 46.950 17.582 25.924 1.00 0.00 H new ATOM 66 N THR A 6 44.812 19.427 25.762 1.00 0.00 N ATOM 67 CA THR A 6 43.675 19.587 26.690 1.00 0.00 C ATOM 68 C THR A 6 42.631 20.542 26.114 1.00 0.00 C ATOM 69 O THR A 6 41.440 20.299 26.255 1.00 0.00 O ATOM 70 CB THR A 6 44.094 20.035 28.104 1.00 0.00 C ATOM 71 OG1 THR A 6 45.266 19.375 28.534 1.00 0.00 O ATOM 72 CG2 THR A 6 43.023 19.703 29.148 1.00 0.00 C ATOM 0 H THR A 6 45.700 19.769 26.130 1.00 0.00 H new ATOM 0 HA THR A 6 43.235 18.596 26.798 1.00 0.00 H new ATOM 0 HB THR A 6 44.250 21.111 28.028 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.504 19.684 29.433 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.358 20.035 30.131 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.094 20.211 28.890 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.855 18.626 29.167 1.00 0.00 H new ATOM 80 N CYS A 7 43.046 21.615 25.436 1.00 0.00 N ATOM 81 CA CYS A 7 42.131 22.571 24.790 1.00 0.00 C ATOM 82 C CYS A 7 41.381 21.900 23.620 1.00 0.00 C ATOM 83 O CYS A 7 40.192 22.151 23.448 1.00 0.00 O ATOM 84 CB CYS A 7 42.861 23.846 24.394 1.00 0.00 C ATOM 85 SG CYS A 7 43.608 24.717 25.807 1.00 0.00 S ATOM 0 H CYS A 7 44.031 21.850 25.317 1.00 0.00 H new ATOM 0 HA CYS A 7 41.369 22.876 25.508 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.641 23.601 23.674 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.162 24.515 23.892 1.00 0.00 H new ATOM 90 N VAL A 8 42.038 21.023 22.842 1.00 0.00 N ATOM 91 CA VAL A 8 41.416 20.271 21.731 1.00 0.00 C ATOM 92 C VAL A 8 40.373 19.317 22.342 1.00 0.00 C ATOM 93 O VAL A 8 39.251 19.267 21.843 1.00 0.00 O ATOM 94 CB VAL A 8 42.476 19.511 20.908 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.894 18.379 20.053 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.184 20.493 19.959 1.00 0.00 C ATOM 0 H VAL A 8 43.028 20.812 22.966 1.00 0.00 H new ATOM 0 HA VAL A 8 40.929 20.954 21.036 1.00 0.00 H new ATOM 0 HB VAL A 8 43.160 19.068 21.631 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.697 17.889 19.502 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.401 17.652 20.698 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.170 18.790 19.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.934 19.959 19.376 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.452 20.940 19.286 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.668 21.277 20.542 1.00 0.00 H new ATOM 106 N LEU A 9 40.712 18.634 23.440 1.00 0.00 N ATOM 107 CA LEU A 9 39.775 17.769 24.134 1.00 0.00 C ATOM 108 C LEU A 9 38.608 18.626 24.679 1.00 0.00 C ATOM 109 O LEU A 9 37.451 18.212 24.618 1.00 0.00 O ATOM 110 CB LEU A 9 40.500 16.981 25.247 1.00 0.00 C ATOM 111 CG LEU A 9 41.485 15.929 24.699 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.428 15.459 25.803 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.766 14.701 24.134 1.00 0.00 C ATOM 0 H LEU A 9 41.639 18.670 23.864 1.00 0.00 H new ATOM 0 HA LEU A 9 39.359 17.031 23.448 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.041 17.680 25.885 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.759 16.485 25.874 1.00 0.00 H new ATOM 0 HG LEU A 9 42.040 16.413 23.896 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.117 14.717 25.401 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.993 16.309 26.185 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.848 15.015 26.612 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.502 13.989 23.760 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.174 14.232 24.920 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.110 15.006 23.319 1.00 0.00 H new ATOM 125 N GLY A 10 38.875 19.879 25.080 1.00 0.00 N ATOM 126 CA GLY A 10 37.872 20.855 25.536 1.00 0.00 C ATOM 127 C GLY A 10 36.906 21.174 24.405 1.00 0.00 C ATOM 128 O GLY A 10 35.700 21.183 24.615 1.00 0.00 O ATOM 0 H GLY A 10 39.824 20.253 25.096 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.326 20.455 26.390 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.366 21.767 25.872 1.00 0.00 H new ATOM 132 N LYS A 11 37.403 21.390 23.177 1.00 0.00 N ATOM 133 CA LYS A 11 36.578 21.656 21.973 1.00 0.00 C ATOM 134 C LYS A 11 35.671 20.441 21.734 1.00 0.00 C ATOM 135 O LYS A 11 34.492 20.608 21.444 1.00 0.00 O ATOM 136 CB LYS A 11 37.451 21.932 20.739 1.00 0.00 C ATOM 137 CG LYS A 11 38.198 23.274 20.776 1.00 0.00 C ATOM 138 CD LYS A 11 37.311 24.441 20.334 1.00 0.00 C ATOM 139 CE LYS A 11 38.140 25.723 20.350 1.00 0.00 C ATOM 140 NZ LYS A 11 37.339 26.912 19.978 1.00 0.00 N ATOM 0 H LYS A 11 38.404 21.386 22.983 1.00 0.00 H new ATOM 0 HA LYS A 11 35.976 22.549 22.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.179 21.128 20.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.821 21.906 19.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.561 23.458 21.787 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.073 23.219 20.128 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.918 24.258 19.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.454 24.537 21.001 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.562 25.868 21.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.977 25.621 19.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.943 27.759 20.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.957 26.787 19.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.555 27.027 20.651 1.00 0.00 H new ATOM 154 N LEU A 12 36.207 19.224 21.885 1.00 0.00 N ATOM 155 CA LEU A 12 35.434 17.989 21.740 1.00 0.00 C ATOM 156 C LEU A 12 34.360 17.927 22.853 1.00 0.00 C ATOM 157 O LEU A 12 33.234 17.502 22.587 1.00 0.00 O ATOM 158 CB LEU A 12 36.358 16.755 21.706 1.00 0.00 C ATOM 159 CG LEU A 12 37.247 16.696 20.451 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.299 15.599 20.611 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.446 16.391 19.182 1.00 0.00 C ATOM 0 H LEU A 12 37.190 19.070 22.111 1.00 0.00 H new ATOM 0 HA LEU A 12 34.913 17.985 20.783 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.992 16.760 22.592 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.749 15.852 21.755 1.00 0.00 H new ATOM 0 HG LEU A 12 37.708 17.678 20.349 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.925 15.562 19.719 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.919 15.814 21.481 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.804 14.637 20.747 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.119 16.360 18.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.950 15.426 19.288 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.698 17.169 19.028 1.00 0.00 H new ATOM 173 N SER A 13 34.653 18.424 24.065 1.00 0.00 N ATOM 174 CA SER A 13 33.685 18.488 25.164 1.00 0.00 C ATOM 175 C SER A 13 32.572 19.482 24.814 1.00 0.00 C ATOM 176 O SER A 13 31.424 19.270 25.203 1.00 0.00 O ATOM 177 CB SER A 13 34.317 18.839 26.514 1.00 0.00 C ATOM 178 OG SER A 13 35.115 17.767 26.970 1.00 0.00 O ATOM 0 H SER A 13 35.572 18.793 24.308 1.00 0.00 H new ATOM 0 HA SER A 13 33.269 17.487 25.280 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.924 19.739 26.417 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.537 19.058 27.243 1.00 0.00 H new ATOM 0 HG SER A 13 35.516 18.002 27.833 1.00 0.00 H new ATOM 184 N GLN A 14 32.870 20.563 24.063 1.00 0.00 N ATOM 185 CA GLN A 14 31.853 21.538 23.616 1.00 0.00 C ATOM 186 C GLN A 14 30.933 20.821 22.608 1.00 0.00 C ATOM 187 O GLN A 14 29.712 20.951 22.692 1.00 0.00 O ATOM 188 CB GLN A 14 32.473 22.800 23.003 1.00 0.00 C ATOM 189 CG GLN A 14 33.278 23.664 23.987 1.00 0.00 C ATOM 190 CD GLN A 14 33.779 24.947 23.330 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.845 25.025 22.743 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.035 26.027 23.390 1.00 0.00 N ATOM 0 H GLN A 14 33.816 20.784 23.751 1.00 0.00 H new ATOM 0 HA GLN A 14 31.284 21.885 24.479 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.126 22.505 22.182 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.676 23.408 22.574 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.655 23.914 24.846 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.126 23.093 24.364 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.137 26.001 23.872 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.355 26.892 22.954 1.00 0.00 H new ATOM 201 N GLU A 15 31.495 20.008 21.698 1.00 0.00 N ATOM 202 CA GLU A 15 30.734 19.201 20.718 1.00 0.00 C ATOM 203 C GLU A 15 29.880 18.162 21.486 1.00 0.00 C ATOM 204 O GLU A 15 28.735 17.923 21.120 1.00 0.00 O ATOM 205 CB GLU A 15 31.664 18.498 19.706 1.00 0.00 C ATOM 206 CG GLU A 15 32.066 19.370 18.504 1.00 0.00 C ATOM 207 CD GLU A 15 31.090 19.218 17.323 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.174 18.195 16.595 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.253 20.128 17.128 1.00 0.00 O ATOM 0 H GLU A 15 32.505 19.888 21.618 1.00 0.00 H new ATOM 0 HA GLU A 15 30.088 19.865 20.144 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.567 18.175 20.224 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.169 17.599 19.339 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.102 20.415 18.811 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.071 19.098 18.180 1.00 0.00 H new ATOM 216 N LEU A 16 30.391 17.576 22.576 1.00 0.00 N ATOM 217 CA LEU A 16 29.646 16.620 23.407 1.00 0.00 C ATOM 218 C LEU A 16 28.488 17.346 24.121 1.00 0.00 C ATOM 219 O LEU A 16 27.371 16.838 24.114 1.00 0.00 O ATOM 220 CB LEU A 16 30.566 15.924 24.438 1.00 0.00 C ATOM 221 CG LEU A 16 31.276 14.676 23.884 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.383 14.239 24.837 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.306 13.499 23.734 1.00 0.00 C ATOM 0 H LEU A 16 31.339 17.753 22.909 1.00 0.00 H new ATOM 0 HA LEU A 16 29.241 15.845 22.756 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.316 16.636 24.783 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.974 15.639 25.308 1.00 0.00 H new ATOM 0 HG LEU A 16 31.681 14.944 22.908 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.880 13.355 24.437 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.109 15.045 24.946 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.953 14.004 25.811 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.841 12.635 23.340 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.882 13.251 24.707 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.505 13.773 23.048 1.00 0.00 H new ATOM 235 N HIS A 17 28.712 18.541 24.680 1.00 0.00 N ATOM 236 CA HIS A 17 27.665 19.353 25.323 1.00 0.00 C ATOM 237 C HIS A 17 26.546 19.645 24.303 1.00 0.00 C ATOM 238 O HIS A 17 25.356 19.511 24.600 1.00 0.00 O ATOM 239 CB HIS A 17 28.274 20.626 25.924 1.00 0.00 C ATOM 240 CG HIS A 17 27.336 21.377 26.840 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.355 22.261 26.454 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.311 21.302 28.208 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.752 22.714 27.568 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.291 22.151 28.662 1.00 0.00 N ATOM 0 H HIS A 17 29.633 18.978 24.700 1.00 0.00 H new ATOM 0 HA HIS A 17 27.217 18.804 26.151 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.174 20.360 26.479 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.583 21.287 25.114 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.960 20.698 28.825 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.945 23.432 27.581 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.014 22.309 29.631 1.00 0.00 H new ATOM 252 N LYS A 18 26.941 20.002 23.076 1.00 0.00 N ATOM 253 CA LYS A 18 26.045 20.262 21.948 1.00 0.00 C ATOM 254 C LYS A 18 25.240 18.981 21.683 1.00 0.00 C ATOM 255 O LYS A 18 24.016 19.042 21.749 1.00 0.00 O ATOM 256 CB LYS A 18 26.912 20.730 20.740 1.00 0.00 C ATOM 257 CG LYS A 18 26.262 20.766 19.348 1.00 0.00 C ATOM 258 CD LYS A 18 27.384 21.061 18.340 1.00 0.00 C ATOM 259 CE LYS A 18 26.965 21.086 16.863 1.00 0.00 C ATOM 260 NZ LYS A 18 28.141 21.418 16.015 1.00 0.00 N ATOM 0 H LYS A 18 27.925 20.121 22.835 1.00 0.00 H new ATOM 0 HA LYS A 18 25.325 21.057 22.146 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.278 21.732 20.962 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.783 20.078 20.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 25.780 19.815 19.122 1.00 0.00 H new ATOM 0 HG3 LYS A 18 25.490 21.534 19.302 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.826 22.026 18.589 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.165 20.311 18.464 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.558 20.117 16.574 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.175 21.822 16.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.900 21.270 15.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.406 22.413 16.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.940 20.804 16.274 1.00 0.00 H new ATOM 274 N LEU A 19 25.909 17.834 21.501 1.00 0.00 N ATOM 275 CA LEU A 19 25.311 16.497 21.310 1.00 0.00 C ATOM 276 C LEU A 19 24.359 16.076 22.438 1.00 0.00 C ATOM 277 O LEU A 19 23.365 15.414 22.158 1.00 0.00 O ATOM 278 CB LEU A 19 26.389 15.434 21.071 1.00 0.00 C ATOM 279 CG LEU A 19 27.085 15.463 19.700 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.246 14.470 19.707 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.137 15.071 18.564 1.00 0.00 C ATOM 0 H LEU A 19 26.928 17.807 21.481 1.00 0.00 H new ATOM 0 HA LEU A 19 24.694 16.576 20.415 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.151 15.540 21.843 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.936 14.452 21.203 1.00 0.00 H new ATOM 0 HG LEU A 19 27.429 16.483 19.530 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.744 14.486 18.738 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.957 14.747 20.485 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.866 13.467 19.904 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.672 15.106 17.615 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.764 14.061 18.734 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.299 15.767 18.533 1.00 0.00 H new ATOM 293 N GLN A 20 24.606 16.471 23.689 1.00 0.00 N ATOM 294 CA GLN A 20 23.728 16.143 24.830 1.00 0.00 C ATOM 295 C GLN A 20 22.385 16.890 24.662 1.00 0.00 C ATOM 296 O GLN A 20 21.320 16.311 24.859 1.00 0.00 O ATOM 297 CB GLN A 20 24.377 16.540 26.173 1.00 0.00 C ATOM 298 CG GLN A 20 25.460 15.558 26.630 1.00 0.00 C ATOM 299 CD GLN A 20 26.146 16.035 27.907 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.766 17.083 27.959 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.071 15.297 28.994 1.00 0.00 N ATOM 0 H GLN A 20 25.420 17.029 23.947 1.00 0.00 H new ATOM 0 HA GLN A 20 23.564 15.065 24.843 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.813 17.535 26.079 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.604 16.602 26.939 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.015 14.577 26.799 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.202 15.439 25.840 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.558 14.415 28.978 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.526 15.607 29.853 1.00 0.00 H new ATOM 310 N THR A 21 22.421 18.169 24.271 1.00 0.00 N ATOM 311 CA THR A 21 21.203 18.963 24.014 1.00 0.00 C ATOM 312 C THR A 21 20.527 18.686 22.669 1.00 0.00 C ATOM 313 O THR A 21 19.302 18.735 22.586 1.00 0.00 O ATOM 314 CB THR A 21 21.475 20.475 24.102 1.00 0.00 C ATOM 315 OG1 THR A 21 22.631 20.883 23.393 1.00 0.00 O ATOM 316 CG2 THR A 21 21.635 20.935 25.546 1.00 0.00 C ATOM 0 H THR A 21 23.288 18.685 24.123 1.00 0.00 H new ATOM 0 HA THR A 21 20.522 18.642 24.802 1.00 0.00 H new ATOM 0 HB THR A 21 20.600 20.936 23.644 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.946 20.146 22.829 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.826 22.008 25.567 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.722 20.718 26.100 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.472 20.409 26.005 1.00 0.00 H new ATOM 324 N TYR A 22 21.292 18.333 21.635 1.00 0.00 N ATOM 325 CA TYR A 22 20.860 18.079 20.250 1.00 0.00 C ATOM 326 C TYR A 22 19.527 17.307 20.078 1.00 0.00 C ATOM 327 O TYR A 22 18.649 17.841 19.398 1.00 0.00 O ATOM 328 CB TYR A 22 22.057 17.519 19.452 1.00 0.00 C ATOM 329 CG TYR A 22 21.965 17.505 17.937 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.678 18.693 17.235 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.307 16.337 17.223 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.699 18.705 15.829 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.337 16.350 15.812 1.00 0.00 C ATOM 334 CZ TYR A 22 22.028 17.537 15.112 1.00 0.00 C ATOM 335 OH TYR A 22 22.054 17.575 13.754 1.00 0.00 O ATOM 0 H TYR A 22 22.298 18.207 21.745 1.00 0.00 H new ATOM 0 HA TYR A 22 20.570 19.036 19.816 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.940 18.096 19.727 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.229 16.495 19.785 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.441 19.596 17.778 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.547 15.430 17.758 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.462 19.614 15.296 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.596 15.453 15.268 1.00 0.00 H new ATOM 0 HH TYR A 22 22.299 16.692 13.407 1.00 0.00 H new ATOM 345 N PRO A 23 19.287 16.134 20.715 1.00 0.00 N ATOM 346 CA PRO A 23 18.018 15.397 20.619 1.00 0.00 C ATOM 347 C PRO A 23 16.781 16.088 21.225 1.00 0.00 C ATOM 348 O PRO A 23 15.674 15.580 21.064 1.00 0.00 O ATOM 349 CB PRO A 23 18.252 14.059 21.336 1.00 0.00 C ATOM 350 CG PRO A 23 19.767 13.908 21.387 1.00 0.00 C ATOM 351 CD PRO A 23 20.226 15.356 21.507 1.00 0.00 C ATOM 0 HA PRO A 23 17.775 15.307 19.560 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.821 14.065 22.337 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.790 13.233 20.795 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.089 13.306 22.237 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.160 13.429 20.490 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.225 15.682 22.547 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.244 15.476 21.136 1.00 0.00 H new ATOM 359 N ARG A 24 16.935 17.207 21.945 1.00 0.00 N ATOM 360 CA ARG A 24 15.826 17.966 22.561 1.00 0.00 C ATOM 361 C ARG A 24 15.795 19.436 22.132 1.00 0.00 C ATOM 362 O ARG A 24 14.728 20.048 22.146 1.00 0.00 O ATOM 363 CB ARG A 24 15.860 17.776 24.092 1.00 0.00 C ATOM 364 CG ARG A 24 14.540 18.169 24.779 1.00 0.00 C ATOM 365 CD ARG A 24 14.513 17.756 26.259 1.00 0.00 C ATOM 366 NE ARG A 24 13.215 18.076 26.899 1.00 0.00 N ATOM 367 CZ ARG A 24 12.302 17.238 27.385 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.430 15.939 27.323 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.216 17.683 27.959 1.00 0.00 N ATOM 0 H ARG A 24 17.850 17.622 22.122 1.00 0.00 H new ATOM 0 HA ARG A 24 14.884 17.561 22.191 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.084 16.733 24.318 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.671 18.373 24.508 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.398 19.247 24.701 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.706 17.700 24.257 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.704 16.686 26.341 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.316 18.265 26.792 1.00 0.00 H new ATOM 0 HE ARG A 24 12.992 19.068 26.977 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.256 15.528 26.888 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.704 15.336 27.709 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.057 18.687 28.040 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.527 17.026 28.326 1.00 0.00 H new ATOM 383 N THR A 25 16.932 20.011 21.741 1.00 0.00 N ATOM 384 CA THR A 25 17.086 21.387 21.251 1.00 0.00 C ATOM 385 C THR A 25 18.335 21.519 20.365 1.00 0.00 C ATOM 386 O THR A 25 19.472 21.419 20.827 1.00 0.00 O ATOM 387 CB THR A 25 17.040 22.408 22.402 1.00 0.00 C ATOM 388 OG1 THR A 25 17.084 23.693 21.845 1.00 0.00 O ATOM 389 CG2 THR A 25 18.139 22.311 23.460 1.00 0.00 C ATOM 0 H THR A 25 17.818 19.506 21.757 1.00 0.00 H new ATOM 0 HA THR A 25 16.233 21.623 20.615 1.00 0.00 H new ATOM 0 HB THR A 25 16.118 22.183 22.938 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.054 24.361 22.561 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.990 23.086 24.212 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.100 21.331 23.936 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.112 22.446 22.988 1.00 0.00 H new ATOM 397 N ASN A 26 18.114 21.667 19.055 1.00 0.00 N ATOM 398 CA ASN A 26 19.161 21.858 18.041 1.00 0.00 C ATOM 399 C ASN A 26 19.396 23.336 17.669 1.00 0.00 C ATOM 400 O ASN A 26 20.489 23.696 17.241 1.00 0.00 O ATOM 401 CB ASN A 26 18.812 20.998 16.808 1.00 0.00 C ATOM 402 CG ASN A 26 17.410 21.242 16.267 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.010 22.361 15.980 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.591 20.219 16.178 1.00 0.00 N ATOM 0 H ASN A 26 17.175 21.657 18.657 1.00 0.00 H new ATOM 0 HA ASN A 26 20.111 21.530 18.464 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.536 21.200 16.019 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.912 19.945 17.071 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.629 20.361 15.871 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.917 19.282 16.416 1.00 0.00 H new ATOM 411 N THR A 27 18.386 24.184 17.856 1.00 0.00 N ATOM 412 CA THR A 27 18.365 25.617 17.552 1.00 0.00 C ATOM 413 C THR A 27 17.440 26.349 18.532 1.00 0.00 C ATOM 414 O THR A 27 16.631 25.728 19.221 1.00 0.00 O ATOM 415 CB THR A 27 17.900 25.891 16.111 1.00 0.00 C ATOM 416 OG1 THR A 27 16.719 25.188 15.793 1.00 0.00 O ATOM 417 CG2 THR A 27 18.941 25.527 15.054 1.00 0.00 C ATOM 0 H THR A 27 17.500 23.868 18.251 1.00 0.00 H new ATOM 0 HA THR A 27 19.385 25.987 17.655 1.00 0.00 H new ATOM 0 HB THR A 27 17.728 26.967 16.089 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.893 24.224 15.827 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.545 25.747 14.063 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.847 26.110 15.220 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.175 24.465 15.124 1.00 0.00 H new ATOM 425 N GLY A 28 17.548 27.682 18.603 1.00 0.00 N ATOM 426 CA GLY A 28 16.710 28.548 19.452 1.00 0.00 C ATOM 427 C GLY A 28 17.541 29.364 20.443 1.00 0.00 C ATOM 428 O GLY A 28 18.094 30.399 20.071 1.00 0.00 O ATOM 0 H GLY A 28 18.236 28.204 18.060 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.133 29.224 18.821 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.994 27.934 19.999 1.00 0.00 H new ATOM 432 N SER A 29 17.603 28.908 21.695 1.00 0.00 N ATOM 433 CA SER A 29 18.287 29.575 22.813 1.00 0.00 C ATOM 434 C SER A 29 19.730 29.091 23.052 1.00 0.00 C ATOM 435 O SER A 29 20.016 27.916 22.844 1.00 0.00 O ATOM 436 CB SER A 29 17.502 29.314 24.104 1.00 0.00 C ATOM 437 OG SER A 29 16.144 29.708 23.973 1.00 0.00 O ATOM 0 H SER A 29 17.163 28.031 21.973 1.00 0.00 H new ATOM 0 HA SER A 29 18.333 30.631 22.546 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.552 28.254 24.354 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.963 29.859 24.928 1.00 0.00 H new ATOM 0 HG SER A 29 15.669 29.528 24.811 1.00 0.00 H new ATOM 443 N GLY A 30 20.596 29.971 23.574 1.00 0.00 N ATOM 444 CA GLY A 30 21.994 29.691 23.917 1.00 0.00 C ATOM 445 C GLY A 30 22.967 30.699 23.307 1.00 0.00 C ATOM 446 O GLY A 30 22.880 31.889 23.591 1.00 0.00 O ATOM 0 H GLY A 30 20.330 30.935 23.776 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.105 29.696 25.001 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.254 28.689 23.575 1.00 0.00 H new ATOM 450 N THR A 31 23.900 30.226 22.477 1.00 0.00 N ATOM 451 CA THR A 31 24.896 31.047 21.764 1.00 0.00 C ATOM 452 C THR A 31 25.105 30.499 20.340 1.00 0.00 C ATOM 453 O THR A 31 25.021 29.281 20.164 1.00 0.00 O ATOM 454 CB THR A 31 26.216 31.104 22.565 1.00 0.00 C ATOM 455 OG1 THR A 31 27.145 31.935 21.917 1.00 0.00 O ATOM 456 CG2 THR A 31 26.920 29.759 22.770 1.00 0.00 C ATOM 0 H THR A 31 23.990 29.231 22.273 1.00 0.00 H new ATOM 0 HA THR A 31 24.529 32.069 21.674 1.00 0.00 H new ATOM 0 HB THR A 31 25.908 31.477 23.542 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.976 31.964 22.436 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.835 29.911 23.343 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.260 29.082 23.312 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.167 29.326 21.801 1.00 0.00 H new ATOM 464 N PRO A 32 25.381 31.331 19.311 1.00 0.00 N ATOM 465 CA PRO A 32 25.563 30.876 17.920 1.00 0.00 C ATOM 466 C PRO A 32 26.677 29.832 17.673 1.00 0.00 C ATOM 467 O PRO A 32 26.701 29.170 16.642 1.00 0.00 O ATOM 468 CB PRO A 32 25.878 32.142 17.115 1.00 0.00 C ATOM 469 CG PRO A 32 25.261 33.269 17.933 1.00 0.00 C ATOM 470 CD PRO A 32 25.458 32.787 19.367 1.00 0.00 C ATOM 0 HA PRO A 32 24.652 30.354 17.627 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.952 32.280 16.994 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.448 32.095 16.114 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.761 34.221 17.753 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.207 33.412 17.695 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.421 33.113 19.760 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.691 33.194 20.025 1.00 0.00 H new HETATM 478 N NH2 A 33 27.631 29.666 18.581 1.00 0.00 N TER 481 NH2 A 33