USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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= 0.813 K(o=0.85,f=-1.2) USER MOD Set 1.2: A 31 THR OG1 : rot -65:sc= 0.035 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.96 USER MOD Set 2.2: A 6 THR OG1 : rot -169:sc= 1.67 USER MOD Single : A 1 CYS N :NH3+ -145:sc= 0.0373 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.409 K(o=0.41,f=-6.4!) USER MOD Single : A 5 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 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 145:sc= 0.929 (180deg=-0.255!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 21 THR OG1 : rot 68:sc= 0.381 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 70:sc= 0.0453 USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.669 USER MOD Single : A 29 SER OG : rot 7:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 18.413 22.523 14.694 1.00 0.00 N ATOM 2 CA CYS A 1 18.630 21.152 15.197 1.00 0.00 C ATOM 3 C CYS A 1 17.299 20.394 15.184 1.00 0.00 C ATOM 4 O CYS A 1 16.288 20.976 15.566 1.00 0.00 O ATOM 5 CB CYS A 1 19.294 21.163 16.586 1.00 0.00 C ATOM 6 SG CYS A 1 18.328 21.949 17.906 1.00 0.00 S ATOM 0 H1 CYS A 1 19.247 22.831 14.154 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.576 22.538 14.077 1.00 0.00 H new ATOM 0 H3 CYS A 1 18.263 23.167 15.496 1.00 0.00 H new ATOM 0 HA CYS A 1 19.324 20.628 14.540 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.505 20.134 16.877 1.00 0.00 H new ATOM 0 HB3 CYS A 1 20.253 21.675 16.507 1.00 0.00 H new ATOM 11 N SER A 2 17.281 19.126 14.751 1.00 0.00 N ATOM 12 CA SER A 2 16.053 18.315 14.640 1.00 0.00 C ATOM 13 C SER A 2 15.391 17.867 15.954 1.00 0.00 C ATOM 14 O SER A 2 14.171 17.931 16.051 1.00 0.00 O ATOM 15 CB SER A 2 16.308 17.097 13.746 1.00 0.00 C ATOM 16 OG SER A 2 17.459 16.360 14.140 1.00 0.00 O ATOM 0 H SER A 2 18.123 18.627 14.465 1.00 0.00 H new ATOM 0 HA SER A 2 15.329 18.999 14.199 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.436 16.443 13.772 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.428 17.427 12.714 1.00 0.00 H new ATOM 0 HG SER A 2 17.578 15.594 13.541 1.00 0.00 H new ATOM 22 N ASN A 3 16.136 17.392 16.956 1.00 0.00 N ATOM 23 CA ASN A 3 15.593 16.958 18.252 1.00 0.00 C ATOM 24 C ASN A 3 16.585 17.222 19.397 1.00 0.00 C ATOM 25 O ASN A 3 17.708 17.658 19.149 1.00 0.00 O ATOM 26 CB ASN A 3 15.152 15.484 18.167 1.00 0.00 C ATOM 27 CG ASN A 3 16.287 14.488 17.937 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.316 14.498 18.594 1.00 0.00 O ATOM 29 ND2 ASN A 3 16.104 13.538 17.045 1.00 0.00 N ATOM 0 H ASN A 3 17.149 17.296 16.891 1.00 0.00 H new ATOM 0 HA ASN A 3 14.709 17.552 18.485 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.637 15.220 19.091 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.428 15.382 17.358 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.817 12.822 16.909 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.249 13.518 16.489 1.00 0.00 H new ATOM 36 N LEU A 4 16.200 16.972 20.652 1.00 0.00 N ATOM 37 CA LEU A 4 17.058 17.214 21.820 1.00 0.00 C ATOM 38 C LEU A 4 18.423 16.510 21.702 1.00 0.00 C ATOM 39 O LEU A 4 19.444 17.169 21.906 1.00 0.00 O ATOM 40 CB LEU A 4 16.306 16.823 23.109 1.00 0.00 C ATOM 41 CG LEU A 4 17.043 17.210 24.408 1.00 0.00 C ATOM 42 CD1 LEU A 4 17.135 18.724 24.591 1.00 0.00 C ATOM 43 CD2 LEU A 4 16.300 16.631 25.612 1.00 0.00 C ATOM 0 H LEU A 4 15.282 16.595 20.889 1.00 0.00 H new ATOM 0 HA LEU A 4 17.284 18.280 21.864 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.326 17.299 23.104 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.137 15.746 23.106 1.00 0.00 H new ATOM 0 HG LEU A 4 18.053 16.806 24.335 1.00 0.00 H new ATOM 0 HD11 LEU A 4 17.662 18.947 25.519 1.00 0.00 H new ATOM 0 HD12 LEU A 4 17.678 19.160 23.752 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.131 19.147 24.633 1.00 0.00 H new ATOM 0 HD21 LEU A 4 16.822 16.906 26.528 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.286 17.029 25.639 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.261 15.545 25.528 1.00 0.00 H new ATOM 55 N SER A 5 18.459 15.221 21.346 1.00 0.00 N ATOM 56 CA SER A 5 19.704 14.426 21.164 1.00 0.00 C ATOM 57 C SER A 5 20.598 15.082 20.094 1.00 0.00 C ATOM 58 O SER A 5 21.788 15.274 20.359 1.00 0.00 O ATOM 59 CB SER A 5 19.390 12.989 20.857 1.00 0.00 C ATOM 60 OG SER A 5 18.662 12.425 21.922 1.00 0.00 O ATOM 0 H SER A 5 17.613 14.680 21.170 1.00 0.00 H new ATOM 0 HA SER A 5 20.264 14.422 22.099 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.814 12.922 19.934 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.313 12.431 20.698 1.00 0.00 H new ATOM 0 HG SER A 5 18.457 11.489 21.718 1.00 0.00 H new ATOM 66 N THR A 6 20.075 15.387 18.907 1.00 0.00 N ATOM 67 CA THR A 6 20.885 16.027 17.837 1.00 0.00 C ATOM 68 C THR A 6 21.283 17.477 18.236 1.00 0.00 C ATOM 69 O THR A 6 22.352 17.930 17.864 1.00 0.00 O ATOM 70 CB THR A 6 20.229 16.057 16.459 1.00 0.00 C ATOM 71 OG1 THR A 6 18.972 16.695 16.452 1.00 0.00 O ATOM 72 CG2 THR A 6 20.054 14.628 15.924 1.00 0.00 C ATOM 0 H THR A 6 19.104 15.209 18.650 1.00 0.00 H new ATOM 0 HA THR A 6 21.764 15.389 17.747 1.00 0.00 H new ATOM 0 HB THR A 6 20.898 16.635 15.821 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.527 16.532 15.594 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.585 14.663 14.941 1.00 0.00 H new ATOM 0 HG22 THR A 6 21.029 14.147 15.844 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.423 14.059 16.607 1.00 0.00 H new ATOM 80 N CYS A 7 20.503 18.158 19.077 1.00 0.00 N ATOM 81 CA CYS A 7 20.809 19.531 19.566 1.00 0.00 C ATOM 82 C CYS A 7 21.953 19.460 20.619 1.00 0.00 C ATOM 83 O CYS A 7 22.895 20.233 20.502 1.00 0.00 O ATOM 84 CB CYS A 7 19.589 20.234 20.073 1.00 0.00 C ATOM 85 SG CYS A 7 19.554 21.977 19.548 1.00 0.00 S ATOM 0 H CYS A 7 19.631 17.782 19.449 1.00 0.00 H new ATOM 0 HA CYS A 7 21.157 20.137 18.730 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.697 19.725 19.708 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.563 20.181 21.161 1.00 0.00 H new ATOM 90 N VAL A 8 21.921 18.512 21.556 1.00 0.00 N ATOM 91 CA VAL A 8 22.964 18.356 22.602 1.00 0.00 C ATOM 92 C VAL A 8 24.253 17.916 21.835 1.00 0.00 C ATOM 93 O VAL A 8 25.307 18.512 22.063 1.00 0.00 O ATOM 94 CB VAL A 8 22.580 17.339 23.677 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.746 17.025 24.627 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.460 17.936 24.539 1.00 0.00 C ATOM 0 H VAL A 8 21.173 17.822 21.622 1.00 0.00 H new ATOM 0 HA VAL A 8 23.107 19.289 23.147 1.00 0.00 H new ATOM 0 HB VAL A 8 22.279 16.425 23.164 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.423 16.298 25.372 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.579 16.614 24.057 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.064 17.940 25.127 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.175 17.221 25.311 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.812 18.855 25.007 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.596 18.156 23.912 1.00 0.00 H new ATOM 106 N LEU A 9 24.193 16.914 20.925 1.00 0.00 N ATOM 107 CA LEU A 9 25.359 16.479 20.118 1.00 0.00 C ATOM 108 C LEU A 9 25.836 17.678 19.279 1.00 0.00 C ATOM 109 O LEU A 9 27.033 17.854 19.110 1.00 0.00 O ATOM 110 CB LEU A 9 25.010 15.255 19.271 1.00 0.00 C ATOM 111 CG LEU A 9 25.045 13.935 20.057 1.00 0.00 C ATOM 112 CD1 LEU A 9 24.360 12.837 19.240 1.00 0.00 C ATOM 113 CD2 LEU A 9 26.481 13.475 20.332 1.00 0.00 C ATOM 0 H LEU A 9 23.341 16.388 20.730 1.00 0.00 H new ATOM 0 HA LEU A 9 26.178 16.163 20.764 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.015 15.389 18.846 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.708 15.190 18.436 1.00 0.00 H new ATOM 0 HG LEU A 9 24.535 14.108 21.004 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.384 11.900 19.797 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.325 13.118 19.048 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.883 12.709 18.292 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.463 12.539 20.890 1.00 0.00 H new ATOM 0 HD22 LEU A 9 27.002 13.324 19.387 1.00 0.00 H new ATOM 0 HD23 LEU A 9 27.001 14.235 20.916 1.00 0.00 H new ATOM 125 N GLY A 10 24.922 18.545 18.827 1.00 0.00 N ATOM 126 CA GLY A 10 25.211 19.747 18.039 1.00 0.00 C ATOM 127 C GLY A 10 25.997 20.736 18.916 1.00 0.00 C ATOM 128 O GLY A 10 27.011 21.255 18.450 1.00 0.00 O ATOM 0 H GLY A 10 23.925 18.424 19.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.789 19.487 17.152 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.284 20.204 17.693 1.00 0.00 H new ATOM 132 N LYS A 11 25.602 20.961 20.181 1.00 0.00 N ATOM 133 CA LYS A 11 26.314 21.837 21.131 1.00 0.00 C ATOM 134 C LYS A 11 27.719 21.248 21.300 1.00 0.00 C ATOM 135 O LYS A 11 28.682 22.004 21.180 1.00 0.00 O ATOM 136 CB LYS A 11 25.542 21.991 22.468 1.00 0.00 C ATOM 137 CG LYS A 11 24.325 22.940 22.353 1.00 0.00 C ATOM 138 CD LYS A 11 23.601 23.192 23.698 1.00 0.00 C ATOM 139 CE LYS A 11 22.454 24.208 23.490 1.00 0.00 C ATOM 140 NZ LYS A 11 21.736 24.586 24.742 1.00 0.00 N ATOM 0 H LYS A 11 24.766 20.533 20.580 1.00 0.00 H new ATOM 0 HA LYS A 11 26.388 22.856 20.751 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.202 21.010 22.801 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.221 22.369 23.232 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.658 23.895 21.945 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.614 22.520 21.641 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.204 22.255 24.089 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.307 23.572 24.436 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.861 25.109 23.032 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.736 23.789 22.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.984 25.269 24.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.316 23.737 25.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.407 25.017 25.410 1.00 0.00 H new ATOM 154 N LEU A 12 27.860 19.935 21.525 1.00 0.00 N ATOM 155 CA LEU A 12 29.170 19.270 21.641 1.00 0.00 C ATOM 156 C LEU A 12 29.983 19.441 20.359 1.00 0.00 C ATOM 157 O LEU A 12 31.185 19.669 20.442 1.00 0.00 O ATOM 158 CB LEU A 12 28.998 17.803 22.010 1.00 0.00 C ATOM 159 CG LEU A 12 28.406 17.518 23.407 1.00 0.00 C ATOM 160 CD1 LEU A 12 28.176 16.006 23.577 1.00 0.00 C ATOM 161 CD2 LEU A 12 29.337 17.973 24.536 1.00 0.00 C ATOM 0 H LEU A 12 27.069 19.300 21.632 1.00 0.00 H new ATOM 0 HA LEU A 12 29.730 19.747 22.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.356 17.335 21.264 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.971 17.316 21.944 1.00 0.00 H new ATOM 0 HG LEU A 12 27.471 18.075 23.471 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.758 15.810 24.565 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.482 15.655 22.813 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.125 15.480 23.474 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.877 17.751 25.499 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.288 17.446 24.458 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.510 19.046 24.455 1.00 0.00 H new ATOM 173 N SER A 13 29.353 19.411 19.183 1.00 0.00 N ATOM 174 CA SER A 13 30.013 19.633 17.876 1.00 0.00 C ATOM 175 C SER A 13 30.570 21.055 17.804 1.00 0.00 C ATOM 176 O SER A 13 31.671 21.255 17.277 1.00 0.00 O ATOM 177 CB SER A 13 29.060 19.350 16.712 1.00 0.00 C ATOM 178 OG SER A 13 29.809 18.888 15.592 1.00 0.00 O ATOM 0 H SER A 13 28.353 19.229 19.101 1.00 0.00 H new ATOM 0 HA SER A 13 30.843 18.931 17.788 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.323 18.602 17.004 1.00 0.00 H new ATOM 0 HB3 SER A 13 28.511 20.254 16.449 1.00 0.00 H new ATOM 0 HG SER A 13 29.201 18.704 14.845 1.00 0.00 H new ATOM 184 N GLN A 14 29.859 22.080 18.334 1.00 0.00 N ATOM 185 CA GLN A 14 30.301 23.472 18.354 1.00 0.00 C ATOM 186 C GLN A 14 31.495 23.546 19.301 1.00 0.00 C ATOM 187 O GLN A 14 32.519 24.154 18.944 1.00 0.00 O ATOM 188 CB GLN A 14 29.163 24.406 18.749 1.00 0.00 C ATOM 189 CG GLN A 14 28.455 25.019 17.533 1.00 0.00 C ATOM 190 CD GLN A 14 27.704 23.995 16.684 1.00 0.00 C ATOM 191 OE1 GLN A 14 28.251 23.319 15.826 1.00 0.00 O ATOM 192 NE2 GLN A 14 26.402 23.872 16.851 1.00 0.00 N ATOM 0 H GLN A 14 28.945 21.946 18.766 1.00 0.00 H new ATOM 0 HA GLN A 14 30.606 23.806 17.362 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.438 23.856 19.348 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.555 25.205 19.378 1.00 0.00 H new ATOM 0 HG2 GLN A 14 27.753 25.779 17.876 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.193 25.525 16.910 1.00 0.00 H new ATOM 0 HE21 GLN A 14 25.924 24.426 17.561 1.00 0.00 H new ATOM 0 HE22 GLN A 14 25.872 23.222 16.270 1.00 0.00 H new ATOM 201 N GLU A 15 31.459 22.896 20.477 1.00 0.00 N ATOM 202 CA GLU A 15 32.578 22.904 21.441 1.00 0.00 C ATOM 203 C GLU A 15 33.771 22.188 20.802 1.00 0.00 C ATOM 204 O GLU A 15 34.911 22.650 20.945 1.00 0.00 O ATOM 205 CB GLU A 15 32.190 22.356 22.818 1.00 0.00 C ATOM 206 CG GLU A 15 31.028 23.084 23.511 1.00 0.00 C ATOM 207 CD GLU A 15 31.070 24.617 23.358 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.848 25.295 24.064 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.346 25.178 22.506 1.00 0.00 O ATOM 0 H GLU A 15 30.655 22.350 20.788 1.00 0.00 H new ATOM 0 HA GLU A 15 32.865 23.934 21.653 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.926 21.304 22.711 1.00 0.00 H new ATOM 0 HB3 GLU A 15 33.064 22.400 23.468 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.087 22.714 23.105 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.037 22.834 24.572 1.00 0.00 H new ATOM 216 N LEU A 16 33.570 21.102 20.012 1.00 0.00 N ATOM 217 CA LEU A 16 34.605 20.373 19.341 1.00 0.00 C ATOM 218 C LEU A 16 35.242 21.313 18.297 1.00 0.00 C ATOM 219 O LEU A 16 36.468 21.299 18.131 1.00 0.00 O ATOM 220 CB LEU A 16 34.029 19.106 18.642 1.00 0.00 C ATOM 221 CG LEU A 16 33.851 17.903 19.578 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.959 16.847 18.908 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.188 17.223 19.892 1.00 0.00 C ATOM 0 H LEU A 16 32.640 20.720 19.838 1.00 0.00 H new ATOM 0 HA LEU A 16 35.351 20.039 20.062 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.064 19.355 18.199 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.691 18.822 17.824 1.00 0.00 H new ATOM 0 HG LEU A 16 33.405 18.283 20.497 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.837 15.996 19.578 1.00 0.00 H new ATOM 0 HD12 LEU A 16 31.983 17.280 18.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.423 16.514 17.980 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.018 16.376 20.557 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.644 16.871 18.966 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.854 17.937 20.376 1.00 0.00 H new ATOM 235 N HIS A 17 34.455 22.134 17.588 1.00 0.00 N ATOM 236 CA HIS A 17 34.920 23.108 16.601 1.00 0.00 C ATOM 237 C HIS A 17 35.793 24.154 17.316 1.00 0.00 C ATOM 238 O HIS A 17 36.891 24.450 16.829 1.00 0.00 O ATOM 239 CB HIS A 17 33.694 23.716 15.891 1.00 0.00 C ATOM 240 CG HIS A 17 33.953 24.319 14.529 1.00 0.00 C ATOM 241 ND1 HIS A 17 32.975 24.620 13.604 1.00 0.00 N ATOM 242 CD2 HIS A 17 35.162 24.638 13.963 1.00 0.00 C ATOM 243 CE1 HIS A 17 33.583 25.112 12.506 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.916 25.116 12.671 1.00 0.00 N ATOM 0 H HIS A 17 33.440 22.135 17.693 1.00 0.00 H new ATOM 0 HA HIS A 17 35.538 22.645 15.832 1.00 0.00 H new ATOM 0 HB2 HIS A 17 32.937 22.939 15.785 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.271 24.488 16.534 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.130 24.538 14.431 1.00 0.00 H new ATOM 0 HE1 HIS A 17 33.071 25.455 11.619 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.613 25.410 11.987 1.00 0.00 H new ATOM 252 N LYS A 18 35.342 24.671 18.473 1.00 0.00 N ATOM 253 CA LYS A 18 36.101 25.646 19.288 1.00 0.00 C ATOM 254 C LYS A 18 37.436 25.001 19.700 1.00 0.00 C ATOM 255 O LYS A 18 38.469 25.636 19.539 1.00 0.00 O ATOM 256 CB LYS A 18 35.310 26.067 20.545 1.00 0.00 C ATOM 257 CG LYS A 18 34.067 26.949 20.305 1.00 0.00 C ATOM 258 CD LYS A 18 33.325 27.122 21.641 1.00 0.00 C ATOM 259 CE LYS A 18 31.987 27.867 21.538 1.00 0.00 C ATOM 260 NZ LYS A 18 31.220 27.740 22.804 1.00 0.00 N ATOM 0 H LYS A 18 34.437 24.425 18.874 1.00 0.00 H new ATOM 0 HA LYS A 18 36.277 26.544 18.695 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.994 25.165 21.069 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.986 26.602 21.212 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.363 27.920 19.908 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.413 26.488 19.565 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.145 26.137 22.072 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.972 27.659 22.334 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.166 28.920 21.319 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.403 27.464 20.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.694 28.619 22.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.552 26.946 22.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.876 27.565 23.592 1.00 0.00 H new ATOM 274 N LEU A 19 37.419 23.759 20.197 1.00 0.00 N ATOM 275 CA LEU A 19 38.608 23.016 20.619 1.00 0.00 C ATOM 276 C LEU A 19 39.561 22.809 19.419 1.00 0.00 C ATOM 277 O LEU A 19 40.763 22.969 19.560 1.00 0.00 O ATOM 278 CB LEU A 19 38.199 21.697 21.294 1.00 0.00 C ATOM 279 CG LEU A 19 37.626 21.906 22.716 1.00 0.00 C ATOM 280 CD1 LEU A 19 36.931 20.633 23.196 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.715 22.258 23.733 1.00 0.00 C ATOM 0 H LEU A 19 36.555 23.231 20.319 1.00 0.00 H new ATOM 0 HA LEU A 19 39.158 23.593 21.363 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.454 21.194 20.677 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.065 21.038 21.349 1.00 0.00 H new ATOM 0 HG LEU A 19 36.922 22.736 22.649 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.532 20.792 24.198 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.116 20.385 22.516 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.648 19.813 23.217 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.264 22.395 24.716 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.445 21.450 23.778 1.00 0.00 H new ATOM 0 HD23 LEU A 19 39.212 23.180 23.430 1.00 0.00 H new ATOM 293 N GLN A 20 39.024 22.555 18.228 1.00 0.00 N ATOM 294 CA GLN A 20 39.839 22.396 16.998 1.00 0.00 C ATOM 295 C GLN A 20 40.494 23.755 16.652 1.00 0.00 C ATOM 296 O GLN A 20 41.631 23.783 16.222 1.00 0.00 O ATOM 297 CB GLN A 20 39.002 21.850 15.849 1.00 0.00 C ATOM 298 CG GLN A 20 38.893 20.319 15.961 1.00 0.00 C ATOM 299 CD GLN A 20 37.833 19.706 15.039 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.585 20.141 13.923 1.00 0.00 O ATOM 301 NE2 GLN A 20 37.173 18.640 15.466 1.00 0.00 N ATOM 0 H GLN A 20 38.021 22.452 18.075 1.00 0.00 H new ATOM 0 HA GLN A 20 40.628 21.664 17.172 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.008 22.296 15.868 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.456 22.122 14.896 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.862 19.877 15.729 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.661 20.055 16.993 1.00 0.00 H new ATOM 0 HE21 GLN A 20 37.363 18.260 16.393 1.00 0.00 H new ATOM 0 HE22 GLN A 20 36.474 18.199 14.868 1.00 0.00 H new ATOM 310 N THR A 21 39.793 24.862 16.887 1.00 0.00 N ATOM 311 CA THR A 21 40.353 26.216 16.672 1.00 0.00 C ATOM 312 C THR A 21 41.502 26.434 17.726 1.00 0.00 C ATOM 313 O THR A 21 42.575 26.847 17.319 1.00 0.00 O ATOM 314 CB THR A 21 39.291 27.321 16.802 1.00 0.00 C ATOM 315 OG1 THR A 21 38.218 27.039 15.956 1.00 0.00 O ATOM 316 CG2 THR A 21 39.834 28.675 16.341 1.00 0.00 C ATOM 0 H THR A 21 38.832 24.859 17.228 1.00 0.00 H new ATOM 0 HA THR A 21 40.737 26.281 15.654 1.00 0.00 H new ATOM 0 HB THR A 21 38.999 27.359 17.851 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.743 26.247 16.283 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.058 29.433 16.446 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.694 28.949 16.952 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.137 28.609 15.296 1.00 0.00 H new ATOM 324 N TYR A 22 41.253 26.083 18.998 1.00 0.00 N ATOM 325 CA TYR A 22 42.274 26.144 20.041 1.00 0.00 C ATOM 326 C TYR A 22 43.524 25.273 19.683 1.00 0.00 C ATOM 327 O TYR A 22 44.609 25.678 20.079 1.00 0.00 O ATOM 328 CB TYR A 22 41.677 25.826 21.416 1.00 0.00 C ATOM 329 CG TYR A 22 40.713 26.863 21.989 1.00 0.00 C ATOM 330 CD1 TYR A 22 41.074 28.223 22.009 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.497 26.456 22.570 1.00 0.00 C ATOM 332 CE1 TYR A 22 40.215 29.172 22.594 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.648 27.398 23.172 1.00 0.00 C ATOM 334 CZ TYR A 22 38.998 28.761 23.177 1.00 0.00 C ATOM 335 OH TYR A 22 38.181 29.658 23.771 1.00 0.00 O ATOM 0 H TYR A 22 40.345 25.753 19.324 1.00 0.00 H new ATOM 0 HA TYR A 22 42.642 27.168 20.099 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.154 24.872 21.350 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.496 25.692 22.123 1.00 0.00 H new ATOM 0 HD1 TYR A 22 42.011 28.539 21.575 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.216 25.413 22.552 1.00 0.00 H new ATOM 0 HE1 TYR A 22 40.488 30.217 22.597 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.725 27.076 23.632 1.00 0.00 H new ATOM 0 HH TYR A 22 37.387 29.199 24.117 1.00 0.00 H new ATOM 345 N LEU A 23 43.358 24.133 18.975 1.00 0.00 N ATOM 346 CA LEU A 23 44.496 23.237 18.635 1.00 0.00 C ATOM 347 C LEU A 23 45.373 24.005 17.643 1.00 0.00 C ATOM 348 O LEU A 23 46.599 24.025 17.760 1.00 0.00 O ATOM 349 CB LEU A 23 43.963 21.929 18.031 1.00 0.00 C ATOM 350 CG LEU A 23 43.766 20.824 19.075 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.849 19.730 18.533 1.00 0.00 C ATOM 352 CD2 LEU A 23 45.101 20.174 19.438 1.00 0.00 C ATOM 0 H LEU A 23 42.455 23.810 18.628 1.00 0.00 H new ATOM 0 HA LEU A 23 45.079 22.964 19.514 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.013 22.125 17.534 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.656 21.579 17.266 1.00 0.00 H new ATOM 0 HG LEU A 23 43.323 21.288 19.956 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.721 18.955 19.289 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.878 20.159 18.285 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.292 19.294 17.637 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.936 19.393 20.180 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.548 19.737 18.545 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.773 20.928 19.848 1.00 0.00 H new ATOM 364 N ALA A 24 44.765 24.702 16.667 1.00 0.00 N ATOM 365 CA ALA A 24 45.491 25.517 15.661 1.00 0.00 C ATOM 366 C ALA A 24 46.255 26.622 16.393 1.00 0.00 C ATOM 367 O ALA A 24 47.420 26.879 16.110 1.00 0.00 O ATOM 368 CB ALA A 24 44.501 26.035 14.587 1.00 0.00 C ATOM 0 H ALA A 24 43.752 24.720 16.548 1.00 0.00 H new ATOM 0 HA ALA A 24 46.227 24.923 15.119 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.041 26.632 13.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 44.028 25.188 14.090 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.737 26.649 15.063 1.00 0.00 H new ATOM 374 N THR A 25 45.621 27.224 17.404 1.00 0.00 N ATOM 375 CA THR A 25 46.237 28.293 18.192 1.00 0.00 C ATOM 376 C THR A 25 47.387 27.763 19.032 1.00 0.00 C ATOM 377 O THR A 25 48.522 28.231 18.880 1.00 0.00 O ATOM 378 CB THR A 25 45.218 28.934 19.152 1.00 0.00 C ATOM 379 OG1 THR A 25 44.144 29.473 18.440 1.00 0.00 O ATOM 380 CG2 THR A 25 45.782 30.112 19.961 1.00 0.00 C ATOM 0 H THR A 25 44.673 26.986 17.697 1.00 0.00 H new ATOM 0 HA THR A 25 46.601 29.033 17.479 1.00 0.00 H new ATOM 0 HB THR A 25 44.931 28.122 19.821 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.607 28.747 18.059 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.005 30.510 20.614 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.623 29.770 20.564 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.119 30.893 19.280 1.00 0.00 H new ATOM 388 N ASN A 26 47.184 26.742 19.894 1.00 0.00 N ATOM 389 CA ASN A 26 48.204 26.095 20.719 1.00 0.00 C ATOM 390 C ASN A 26 49.453 25.604 19.981 1.00 0.00 C ATOM 391 O ASN A 26 50.559 25.717 20.513 1.00 0.00 O ATOM 392 CB ASN A 26 47.542 24.997 21.576 1.00 0.00 C ATOM 393 CG ASN A 26 48.356 24.671 22.819 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.368 23.989 22.791 1.00 0.00 O ATOM 395 ND2 ASN A 26 47.949 25.149 23.977 1.00 0.00 N ATOM 0 H ASN A 26 46.259 26.335 20.033 1.00 0.00 H new ATOM 0 HA ASN A 26 48.614 26.872 21.364 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.544 25.321 21.872 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.420 24.095 20.977 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.477 24.947 24.826 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.106 25.721 24.025 1.00 0.00 H new ATOM 402 N THR A 27 49.276 25.058 18.776 1.00 0.00 N ATOM 403 CA THR A 27 50.402 24.575 17.965 1.00 0.00 C ATOM 404 C THR A 27 51.302 25.702 17.440 1.00 0.00 C ATOM 405 O THR A 27 52.504 25.471 17.295 1.00 0.00 O ATOM 406 CB THR A 27 49.976 23.675 16.792 1.00 0.00 C ATOM 407 OG1 THR A 27 48.936 24.239 16.028 1.00 0.00 O ATOM 408 CG2 THR A 27 49.503 22.301 17.261 1.00 0.00 C ATOM 0 H THR A 27 48.363 24.938 18.337 1.00 0.00 H new ATOM 0 HA THR A 27 50.980 23.970 18.664 1.00 0.00 H new ATOM 0 HB THR A 27 50.872 23.576 16.180 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.094 24.179 16.526 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.213 21.702 16.398 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.311 21.801 17.795 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.647 22.418 17.925 1.00 0.00 H new ATOM 416 N GLY A 28 50.781 26.923 17.234 1.00 0.00 N ATOM 417 CA GLY A 28 51.560 28.084 16.790 1.00 0.00 C ATOM 418 C GLY A 28 51.942 29.042 17.930 1.00 0.00 C ATOM 419 O GLY A 28 52.868 29.845 17.789 1.00 0.00 O ATOM 0 H GLY A 28 49.792 27.131 17.374 1.00 0.00 H new ATOM 0 HA2 GLY A 28 52.469 27.735 16.300 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.986 28.632 16.043 1.00 0.00 H new ATOM 423 N SER A 29 51.204 29.015 19.043 1.00 0.00 N ATOM 424 CA SER A 29 51.338 29.845 20.243 1.00 0.00 C ATOM 425 C SER A 29 50.695 29.119 21.422 1.00 0.00 C ATOM 426 O SER A 29 49.495 29.229 21.662 1.00 0.00 O ATOM 427 CB SER A 29 50.707 31.241 20.053 1.00 0.00 C ATOM 428 OG SER A 29 51.420 31.955 19.060 1.00 0.00 O ATOM 0 H SER A 29 50.431 28.355 19.135 1.00 0.00 H new ATOM 0 HA SER A 29 52.399 30.004 20.438 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.661 31.142 19.763 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.726 31.791 20.994 1.00 0.00 H new ATOM 0 HG SER A 29 52.075 31.361 18.637 1.00 0.00 H new ATOM 434 N GLY A 30 51.480 28.340 22.153 1.00 0.00 N ATOM 435 CA GLY A 30 51.013 27.533 23.286 1.00 0.00 C ATOM 436 C GLY A 30 52.086 26.570 23.784 1.00 0.00 C ATOM 437 O GLY A 30 52.682 26.805 24.832 1.00 0.00 O ATOM 0 H GLY A 30 52.480 28.245 21.977 1.00 0.00 H new ATOM 0 HA2 GLY A 30 50.711 28.192 24.100 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.129 26.968 22.989 1.00 0.00 H new ATOM 441 N THR A 31 52.352 25.496 23.032 1.00 0.00 N ATOM 442 CA THR A 31 53.404 24.517 23.373 1.00 0.00 C ATOM 443 C THR A 31 54.553 24.382 22.353 1.00 0.00 C ATOM 444 O THR A 31 55.692 24.588 22.776 1.00 0.00 O ATOM 445 CB THR A 31 52.841 23.154 23.862 1.00 0.00 C ATOM 446 OG1 THR A 31 51.824 22.608 23.037 1.00 0.00 O ATOM 447 CG2 THR A 31 52.230 23.263 25.272 1.00 0.00 C ATOM 0 H THR A 31 51.849 25.277 22.172 1.00 0.00 H new ATOM 0 HA THR A 31 53.896 24.968 24.235 1.00 0.00 H new ATOM 0 HB THR A 31 53.713 22.500 23.840 1.00 0.00 H new ATOM 0 HG1 THR A 31 51.039 23.194 23.054 1.00 0.00 H new ATOM 0 HG21 THR A 31 51.847 22.290 25.579 1.00 0.00 H new ATOM 0 HG22 THR A 31 52.995 23.590 25.976 1.00 0.00 H new ATOM 0 HG23 THR A 31 51.415 23.986 25.260 1.00 0.00 H new ATOM 455 N PRO A 32 54.358 24.071 21.050 1.00 0.00 N ATOM 456 CA PRO A 32 55.483 23.893 20.113 1.00 0.00 C ATOM 457 C PRO A 32 56.180 25.202 19.668 1.00 0.00 C ATOM 458 O PRO A 32 57.360 25.156 19.305 1.00 0.00 O ATOM 459 CB PRO A 32 54.891 23.172 18.886 1.00 0.00 C ATOM 460 CG PRO A 32 53.506 22.707 19.348 1.00 0.00 C ATOM 461 CD PRO A 32 53.116 23.804 20.343 1.00 0.00 C ATOM 0 HA PRO A 32 56.269 23.331 20.618 1.00 0.00 H new ATOM 0 HB2 PRO A 32 54.820 23.841 18.028 1.00 0.00 H new ATOM 0 HB3 PRO A 32 55.512 22.329 18.582 1.00 0.00 H new ATOM 0 HG2 PRO A 32 52.801 22.639 18.519 1.00 0.00 H new ATOM 0 HG3 PRO A 32 53.542 21.724 19.818 1.00 0.00 H new ATOM 0 HD2 PRO A 32 52.743 24.693 19.835 1.00 0.00 H new ATOM 0 HD3 PRO A 32 52.330 23.471 21.021 1.00 0.00 H new HETATM 469 N NH2 A 33 55.474 26.346 19.679 1.00 0.00 N TER 472 NH2 A 33