USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.864 K(o=2,f=-2.4) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.14 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 176:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.02 K(o=3.3,f=-2.7) USER MOD Set 2.3: A 18 LYS NZ :NH3+ -117:sc= 1.07 (180deg=-0.633!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.854 X(o=1.6,f=1.5) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.0322 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.72 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.0582 (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 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0.627 K(o=0.63,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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=-0.00102 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.807 29.561 24.880 1.00 0.00 N ATOM 2 CA CYS A 1 42.647 28.349 24.932 1.00 0.00 C ATOM 3 C CYS A 1 43.954 28.694 25.634 1.00 0.00 C ATOM 4 O CYS A 1 44.481 29.778 25.376 1.00 0.00 O ATOM 5 CB CYS A 1 42.872 27.712 23.548 1.00 0.00 C ATOM 6 SG CYS A 1 43.958 26.252 23.558 1.00 0.00 S ATOM 0 H1 CYS A 1 41.330 29.614 23.957 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.094 29.522 25.636 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.404 30.403 25.010 1.00 0.00 H new ATOM 0 HA CYS A 1 42.122 27.583 25.503 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.906 27.428 23.131 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.298 28.462 22.882 1.00 0.00 H new ATOM 11 N SER A 2 44.475 27.770 26.457 1.00 0.00 N ATOM 12 CA SER A 2 45.718 27.952 27.240 1.00 0.00 C ATOM 13 C SER A 2 46.712 26.794 27.121 1.00 0.00 C ATOM 14 O SER A 2 47.902 27.005 27.257 1.00 0.00 O ATOM 15 CB SER A 2 45.368 28.199 28.707 1.00 0.00 C ATOM 16 OG SER A 2 44.326 29.157 28.824 1.00 0.00 O ATOM 0 H SER A 2 44.041 26.859 26.603 1.00 0.00 H new ATOM 0 HA SER A 2 46.224 28.818 26.814 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.062 27.263 29.175 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.251 28.549 29.242 1.00 0.00 H new ATOM 0 HG SER A 2 44.117 29.299 29.771 1.00 0.00 H new ATOM 22 N ASN A 3 46.237 25.579 26.864 1.00 0.00 N ATOM 23 CA ASN A 3 47.046 24.359 26.673 1.00 0.00 C ATOM 24 C ASN A 3 46.361 23.498 25.602 1.00 0.00 C ATOM 25 O ASN A 3 45.303 22.932 25.866 1.00 0.00 O ATOM 26 CB ASN A 3 47.244 23.584 27.973 1.00 0.00 C ATOM 27 CG ASN A 3 48.031 22.301 27.695 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.076 22.328 27.066 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.519 21.150 28.054 1.00 0.00 N ATOM 0 H ASN A 3 45.237 25.400 26.778 1.00 0.00 H new ATOM 0 HA ASN A 3 48.047 24.639 26.345 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.778 24.200 28.697 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.277 23.341 28.413 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.994 20.282 27.808 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.646 21.122 28.580 1.00 0.00 H new ATOM 36 N LEU A 4 46.947 23.453 24.409 1.00 0.00 N ATOM 37 CA LEU A 4 46.462 22.748 23.218 1.00 0.00 C ATOM 38 C LEU A 4 45.776 21.397 23.485 1.00 0.00 C ATOM 39 O LEU A 4 44.606 21.238 23.143 1.00 0.00 O ATOM 40 CB LEU A 4 47.564 22.664 22.147 1.00 0.00 C ATOM 41 CG LEU A 4 48.278 23.990 21.836 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.331 23.777 20.749 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.324 25.091 21.360 1.00 0.00 C ATOM 0 H LEU A 4 47.828 23.936 24.233 1.00 0.00 H new ATOM 0 HA LEU A 4 45.649 23.359 22.826 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.308 21.936 22.471 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.124 22.282 21.226 1.00 0.00 H new ATOM 0 HG LEU A 4 48.732 24.314 22.772 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.831 24.722 20.536 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.065 23.047 21.091 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.849 23.409 19.843 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.890 26.000 21.158 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.820 24.767 20.450 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.583 25.290 22.134 1.00 0.00 H new ATOM 55 N SER A 5 46.459 20.419 24.107 1.00 0.00 N ATOM 56 CA SER A 5 45.866 19.094 24.395 1.00 0.00 C ATOM 57 C SER A 5 44.572 19.193 25.213 1.00 0.00 C ATOM 58 O SER A 5 43.563 18.587 24.853 1.00 0.00 O ATOM 59 CB SER A 5 46.870 18.156 25.087 1.00 0.00 C ATOM 60 OG SER A 5 47.285 18.642 26.355 1.00 0.00 O ATOM 0 H SER A 5 47.424 20.519 24.422 1.00 0.00 H new ATOM 0 HA SER A 5 45.608 18.664 23.427 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.418 17.172 25.209 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.743 18.028 24.447 1.00 0.00 H new ATOM 0 HG SER A 5 47.920 18.012 26.755 1.00 0.00 H new ATOM 66 N THR A 6 44.575 19.987 26.290 1.00 0.00 N ATOM 67 CA THR A 6 43.394 20.228 27.139 1.00 0.00 C ATOM 68 C THR A 6 42.284 20.931 26.350 1.00 0.00 C ATOM 69 O THR A 6 41.118 20.598 26.531 1.00 0.00 O ATOM 70 CB THR A 6 43.762 21.045 28.388 1.00 0.00 C ATOM 71 OG1 THR A 6 44.903 20.497 29.012 1.00 0.00 O ATOM 72 CG2 THR A 6 42.660 21.029 29.446 1.00 0.00 C ATOM 0 H THR A 6 45.406 20.488 26.604 1.00 0.00 H new ATOM 0 HA THR A 6 43.023 19.257 27.466 1.00 0.00 H new ATOM 0 HB THR A 6 43.929 22.063 28.035 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.128 21.027 29.805 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.973 21.621 30.306 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.747 21.452 29.027 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.473 20.002 29.761 1.00 0.00 H new ATOM 80 N CYS A 7 42.625 21.865 25.459 1.00 0.00 N ATOM 81 CA CYS A 7 41.643 22.544 24.619 1.00 0.00 C ATOM 82 C CYS A 7 40.966 21.573 23.637 1.00 0.00 C ATOM 83 O CYS A 7 39.745 21.616 23.498 1.00 0.00 O ATOM 84 CB CYS A 7 42.303 23.699 23.843 1.00 0.00 C ATOM 85 SG CYS A 7 43.079 24.977 24.884 1.00 0.00 S ATOM 0 H CYS A 7 43.586 22.169 25.302 1.00 0.00 H new ATOM 0 HA CYS A 7 40.874 22.947 25.278 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.060 23.284 23.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.549 24.172 23.213 1.00 0.00 H new ATOM 90 N VAL A 8 41.726 20.666 23.008 1.00 0.00 N ATOM 91 CA VAL A 8 41.182 19.606 22.123 1.00 0.00 C ATOM 92 C VAL A 8 40.256 18.687 22.918 1.00 0.00 C ATOM 93 O VAL A 8 39.124 18.465 22.482 1.00 0.00 O ATOM 94 CB VAL A 8 42.293 18.822 21.410 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.740 17.645 20.592 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.053 19.719 20.434 1.00 0.00 C ATOM 0 H VAL A 8 42.742 20.640 23.094 1.00 0.00 H new ATOM 0 HA VAL A 8 40.599 20.086 21.337 1.00 0.00 H new ATOM 0 HB VAL A 8 42.947 18.452 22.199 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.563 17.121 20.106 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.213 16.958 21.254 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.051 18.020 19.835 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.835 19.141 19.942 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.363 20.108 19.685 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.504 20.549 20.978 1.00 0.00 H new ATOM 106 N LEU A 9 40.687 18.176 24.087 1.00 0.00 N ATOM 107 CA LEU A 9 39.867 17.318 24.949 1.00 0.00 C ATOM 108 C LEU A 9 38.569 18.057 25.365 1.00 0.00 C ATOM 109 O LEU A 9 37.479 17.498 25.218 1.00 0.00 O ATOM 110 CB LEU A 9 40.688 16.906 26.193 1.00 0.00 C ATOM 111 CG LEU A 9 41.798 15.880 25.895 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.739 15.780 27.095 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.226 14.489 25.622 1.00 0.00 C ATOM 0 H LEU A 9 41.621 18.351 24.458 1.00 0.00 H new ATOM 0 HA LEU A 9 39.582 16.420 24.401 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.138 17.797 26.631 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.013 16.490 26.941 1.00 0.00 H new ATOM 0 HG LEU A 9 42.329 16.223 25.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.524 15.054 26.883 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.189 16.754 27.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.177 15.461 27.973 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.041 13.795 25.416 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.669 14.147 26.494 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.560 14.532 24.760 1.00 0.00 H new ATOM 125 N GLY A 10 38.684 19.332 25.753 1.00 0.00 N ATOM 126 CA GLY A 10 37.545 20.182 26.146 1.00 0.00 C ATOM 127 C GLY A 10 36.567 20.335 24.992 1.00 0.00 C ATOM 128 O GLY A 10 35.355 20.196 25.175 1.00 0.00 O ATOM 0 H GLY A 10 39.582 19.813 25.805 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.037 19.744 27.005 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.906 21.163 26.456 1.00 0.00 H new ATOM 132 N LYS A 11 37.066 20.578 23.762 1.00 0.00 N ATOM 133 CA LYS A 11 36.229 20.700 22.547 1.00 0.00 C ATOM 134 C LYS A 11 35.571 19.372 22.235 1.00 0.00 C ATOM 135 O LYS A 11 34.382 19.377 21.985 1.00 0.00 O ATOM 136 CB LYS A 11 37.031 21.235 21.352 1.00 0.00 C ATOM 137 CG LYS A 11 36.965 22.777 21.223 1.00 0.00 C ATOM 138 CD LYS A 11 35.563 23.287 20.824 1.00 0.00 C ATOM 139 CE LYS A 11 35.552 24.799 20.553 1.00 0.00 C ATOM 140 NZ LYS A 11 34.175 25.262 20.252 1.00 0.00 N ATOM 0 H LYS A 11 38.063 20.696 23.582 1.00 0.00 H new ATOM 0 HA LYS A 11 35.446 21.432 22.743 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.072 20.928 21.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.653 20.782 20.435 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.254 23.229 22.172 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.691 23.106 20.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.225 22.757 19.933 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.854 23.057 21.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.940 25.333 21.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.211 25.029 19.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.173 26.296 20.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.843 24.816 19.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.542 24.999 21.034 1.00 0.00 H new ATOM 154 N LEU A 12 36.283 18.244 22.302 1.00 0.00 N ATOM 155 CA LEU A 12 35.683 16.903 22.076 1.00 0.00 C ATOM 156 C LEU A 12 34.506 16.710 23.035 1.00 0.00 C ATOM 157 O LEU A 12 33.409 16.411 22.555 1.00 0.00 O ATOM 158 CB LEU A 12 36.738 15.803 22.193 1.00 0.00 C ATOM 159 CG LEU A 12 37.739 15.741 21.020 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.894 14.797 21.365 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.088 15.231 19.728 1.00 0.00 C ATOM 0 H LEU A 12 37.281 18.221 22.511 1.00 0.00 H new ATOM 0 HA LEU A 12 35.297 16.836 21.059 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.294 15.949 23.119 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.232 14.841 22.272 1.00 0.00 H new ATOM 0 HG LEU A 12 38.096 16.758 20.860 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.595 14.760 20.531 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.408 15.161 22.255 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.503 13.798 21.555 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.832 15.205 18.932 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.695 14.227 19.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.274 15.898 19.443 1.00 0.00 H new ATOM 173 N SER A 13 34.667 16.968 24.342 1.00 0.00 N ATOM 174 CA SER A 13 33.589 16.846 25.315 1.00 0.00 C ATOM 175 C SER A 13 32.452 17.853 25.031 1.00 0.00 C ATOM 176 O SER A 13 31.278 17.494 25.156 1.00 0.00 O ATOM 177 CB SER A 13 34.101 17.087 26.737 1.00 0.00 C ATOM 178 OG SER A 13 34.933 16.004 27.137 1.00 0.00 O ATOM 0 H SER A 13 35.554 17.267 24.747 1.00 0.00 H new ATOM 0 HA SER A 13 33.204 15.830 25.227 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.659 18.022 26.779 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.261 17.186 27.424 1.00 0.00 H new ATOM 0 HG SER A 13 35.261 16.162 28.047 1.00 0.00 H new ATOM 184 N GLN A 14 32.755 19.096 24.591 1.00 0.00 N ATOM 185 CA GLN A 14 31.786 20.132 24.243 1.00 0.00 C ATOM 186 C GLN A 14 30.921 19.695 23.075 1.00 0.00 C ATOM 187 O GLN A 14 29.687 19.755 23.140 1.00 0.00 O ATOM 188 CB GLN A 14 32.543 21.441 23.956 1.00 0.00 C ATOM 189 CG GLN A 14 31.630 22.635 23.633 1.00 0.00 C ATOM 190 CD GLN A 14 32.421 23.934 23.460 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.478 24.547 22.398 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.072 24.410 24.500 1.00 0.00 N ATOM 0 H GLN A 14 33.719 19.405 24.468 1.00 0.00 H new ATOM 0 HA GLN A 14 31.106 20.303 25.077 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.157 21.690 24.821 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.222 21.280 23.119 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.071 22.427 22.721 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.900 22.759 24.433 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.038 23.917 25.392 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.610 25.272 24.414 1.00 0.00 H new ATOM 201 N GLU A 15 31.527 19.237 21.973 1.00 0.00 N ATOM 202 CA GLU A 15 30.806 18.741 20.804 1.00 0.00 C ATOM 203 C GLU A 15 30.041 17.449 21.153 1.00 0.00 C ATOM 204 O GLU A 15 28.885 17.283 20.739 1.00 0.00 O ATOM 205 CB GLU A 15 31.728 18.581 19.586 1.00 0.00 C ATOM 206 CG GLU A 15 32.563 19.831 19.191 1.00 0.00 C ATOM 207 CD GLU A 15 31.848 21.191 19.368 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.776 21.401 18.764 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.294 22.079 20.141 1.00 0.00 O ATOM 0 H GLU A 15 32.541 19.202 21.871 1.00 0.00 H new ATOM 0 HA GLU A 15 30.066 19.487 20.514 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.415 17.758 19.782 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.118 18.291 18.730 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.476 19.840 19.786 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.864 19.731 18.148 1.00 0.00 H new ATOM 216 N LEU A 16 30.614 16.541 21.954 1.00 0.00 N ATOM 217 CA LEU A 16 29.956 15.315 22.417 1.00 0.00 C ATOM 218 C LEU A 16 28.706 15.657 23.256 1.00 0.00 C ATOM 219 O LEU A 16 27.682 14.975 23.133 1.00 0.00 O ATOM 220 CB LEU A 16 30.961 14.465 23.216 1.00 0.00 C ATOM 221 CG LEU A 16 30.506 13.026 23.512 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.511 12.157 22.253 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.452 12.387 24.529 1.00 0.00 C ATOM 0 H LEU A 16 31.567 16.641 22.304 1.00 0.00 H new ATOM 0 HA LEU A 16 29.620 14.734 21.558 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.900 14.427 22.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.167 14.967 24.162 1.00 0.00 H new ATOM 0 HG LEU A 16 29.489 13.082 23.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.183 11.149 22.506 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.834 12.584 21.513 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.520 12.118 21.842 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.128 11.367 24.737 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.464 12.370 24.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.440 12.967 25.452 1.00 0.00 H new ATOM 235 N HIS A 17 28.755 16.723 24.066 1.00 0.00 N ATOM 236 CA HIS A 17 27.623 17.179 24.855 1.00 0.00 C ATOM 237 C HIS A 17 26.532 17.691 23.915 1.00 0.00 C ATOM 238 O HIS A 17 25.380 17.283 24.051 1.00 0.00 O ATOM 239 CB HIS A 17 28.102 18.264 25.852 1.00 0.00 C ATOM 240 CG HIS A 17 27.074 18.611 26.896 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.331 19.767 26.953 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.740 17.846 27.986 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.579 19.710 28.067 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.806 18.570 28.734 1.00 0.00 N ATOM 0 H HIS A 17 29.593 17.292 24.187 1.00 0.00 H new ATOM 0 HA HIS A 17 27.199 16.361 25.438 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.009 17.917 26.347 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.365 19.165 25.298 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.127 16.866 28.222 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.887 20.478 28.381 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.380 18.286 29.616 1.00 0.00 H new ATOM 252 N LYS A 18 26.880 18.508 22.904 1.00 0.00 N ATOM 253 CA LYS A 18 25.922 19.021 21.908 1.00 0.00 C ATOM 254 C LYS A 18 25.208 17.874 21.197 1.00 0.00 C ATOM 255 O LYS A 18 23.979 17.907 21.105 1.00 0.00 O ATOM 256 CB LYS A 18 26.628 19.932 20.883 1.00 0.00 C ATOM 257 CG LYS A 18 27.098 21.277 21.455 1.00 0.00 C ATOM 258 CD LYS A 18 28.087 21.912 20.471 1.00 0.00 C ATOM 259 CE LYS A 18 28.734 23.183 21.021 1.00 0.00 C ATOM 260 NZ LYS A 18 29.908 23.562 20.202 1.00 0.00 N ATOM 0 H LYS A 18 27.836 18.832 22.755 1.00 0.00 H new ATOM 0 HA LYS A 18 25.176 19.614 22.438 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.489 19.402 20.476 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.948 20.121 20.052 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.246 21.938 21.614 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.572 21.130 22.425 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.866 21.189 20.228 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.568 22.146 19.542 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.008 23.996 21.025 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.040 23.024 22.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.767 23.519 20.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.000 22.904 19.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.782 24.530 19.842 1.00 0.00 H new ATOM 274 N LEU A 19 25.929 16.831 20.765 1.00 0.00 N ATOM 275 CA LEU A 19 25.369 15.631 20.117 1.00 0.00 C ATOM 276 C LEU A 19 24.349 14.881 20.994 1.00 0.00 C ATOM 277 O LEU A 19 23.464 14.201 20.465 1.00 0.00 O ATOM 278 CB LEU A 19 26.503 14.657 19.738 1.00 0.00 C ATOM 279 CG LEU A 19 27.431 15.088 18.592 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.592 14.094 18.491 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.717 15.114 17.238 1.00 0.00 C ATOM 0 H LEU A 19 26.944 16.795 20.857 1.00 0.00 H new ATOM 0 HA LEU A 19 24.843 15.985 19.230 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.114 14.486 20.624 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.054 13.700 19.470 1.00 0.00 H new ATOM 0 HG LEU A 19 27.776 16.097 18.818 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.256 14.392 17.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.146 14.085 19.429 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.201 13.096 18.292 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.418 15.425 16.463 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.339 14.118 17.007 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.885 15.817 17.279 1.00 0.00 H new ATOM 293 N GLN A 20 24.462 14.990 22.323 1.00 0.00 N ATOM 294 CA GLN A 20 23.544 14.384 23.295 1.00 0.00 C ATOM 295 C GLN A 20 22.343 15.301 23.594 1.00 0.00 C ATOM 296 O GLN A 20 21.243 14.789 23.807 1.00 0.00 O ATOM 297 CB GLN A 20 24.310 14.038 24.588 1.00 0.00 C ATOM 298 CG GLN A 20 25.272 12.856 24.398 1.00 0.00 C ATOM 299 CD GLN A 20 26.253 12.731 25.565 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.142 11.873 26.430 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.276 13.562 25.621 1.00 0.00 N ATOM 0 H GLN A 20 25.216 15.517 22.764 1.00 0.00 H new ATOM 0 HA GLN A 20 23.144 13.467 22.862 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.872 14.911 24.919 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.597 13.800 25.377 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.700 11.933 24.303 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.827 12.984 23.469 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.386 14.284 24.909 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.957 13.482 26.376 1.00 0.00 H new ATOM 310 N THR A 21 22.518 16.627 23.613 1.00 0.00 N ATOM 311 CA THR A 21 21.433 17.584 23.909 1.00 0.00 C ATOM 312 C THR A 21 20.592 18.035 22.704 1.00 0.00 C ATOM 313 O THR A 21 19.398 18.317 22.869 1.00 0.00 O ATOM 314 CB THR A 21 21.980 18.850 24.610 1.00 0.00 C ATOM 315 OG1 THR A 21 22.957 19.520 23.834 1.00 0.00 O ATOM 316 CG2 THR A 21 22.595 18.531 25.975 1.00 0.00 C ATOM 0 H THR A 21 23.416 17.073 23.424 1.00 0.00 H new ATOM 0 HA THR A 21 20.769 17.015 24.560 1.00 0.00 H new ATOM 0 HB THR A 21 21.114 19.500 24.738 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.271 20.313 24.317 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.966 19.449 26.430 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.838 18.086 26.620 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.420 17.830 25.848 1.00 0.00 H new ATOM 324 N TYR A 22 21.167 18.076 21.491 1.00 0.00 N ATOM 325 CA TYR A 22 20.484 18.516 20.260 1.00 0.00 C ATOM 326 C TYR A 22 19.083 17.892 20.029 1.00 0.00 C ATOM 327 O TYR A 22 18.162 18.662 19.765 1.00 0.00 O ATOM 328 CB TYR A 22 21.430 18.359 19.056 1.00 0.00 C ATOM 329 CG TYR A 22 20.941 18.998 17.758 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.969 20.402 17.631 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.509 18.214 16.664 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.588 21.020 16.420 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.132 18.836 15.454 1.00 0.00 C ATOM 334 CZ TYR A 22 20.166 20.238 15.329 1.00 0.00 C ATOM 335 OH TYR A 22 19.849 20.824 14.150 1.00 0.00 O ATOM 0 H TYR A 22 22.136 17.800 21.334 1.00 0.00 H new ATOM 0 HA TYR A 22 20.254 19.574 20.387 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.396 18.793 19.314 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.595 17.296 18.880 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.284 21.009 18.466 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.467 17.139 16.754 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.621 22.096 16.331 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.815 18.231 14.617 1.00 0.00 H new ATOM 0 HH TYR A 22 19.579 20.137 13.505 1.00 0.00 H new ATOM 345 N PRO A 23 18.859 16.575 20.247 1.00 0.00 N ATOM 346 CA PRO A 23 17.532 15.940 20.113 1.00 0.00 C ATOM 347 C PRO A 23 16.415 16.506 21.008 1.00 0.00 C ATOM 348 O PRO A 23 15.254 16.159 20.801 1.00 0.00 O ATOM 349 CB PRO A 23 17.748 14.457 20.407 1.00 0.00 C ATOM 350 CG PRO A 23 19.221 14.225 20.078 1.00 0.00 C ATOM 351 CD PRO A 23 19.850 15.544 20.538 1.00 0.00 C ATOM 0 HA PRO A 23 17.166 16.142 19.106 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.530 14.221 21.448 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.099 13.830 19.795 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.630 13.368 20.612 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.380 14.044 19.015 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.085 15.516 21.602 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.784 15.738 20.010 1.00 0.00 H new ATOM 359 N ARG A 24 16.724 17.352 22.001 1.00 0.00 N ATOM 360 CA ARG A 24 15.757 18.021 22.907 1.00 0.00 C ATOM 361 C ARG A 24 15.915 19.554 22.944 1.00 0.00 C ATOM 362 O ARG A 24 14.985 20.241 23.349 1.00 0.00 O ATOM 363 CB ARG A 24 15.781 17.410 24.315 1.00 0.00 C ATOM 364 CG ARG A 24 14.805 16.223 24.443 1.00 0.00 C ATOM 365 CD ARG A 24 14.625 15.762 25.903 1.00 0.00 C ATOM 366 NE ARG A 24 13.367 15.003 26.088 1.00 0.00 N ATOM 367 CZ ARG A 24 13.163 13.697 26.137 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.130 12.827 26.076 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.953 13.234 26.248 1.00 0.00 N ATOM 0 H ARG A 24 17.690 17.604 22.210 1.00 0.00 H new ATOM 0 HA ARG A 24 14.770 17.834 22.483 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.792 17.076 24.549 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.521 18.175 25.047 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.836 16.508 24.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.172 15.389 23.845 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.471 15.140 26.195 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.626 16.631 26.561 1.00 0.00 H new ATOM 0 HE ARG A 24 12.529 15.575 26.194 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.096 13.143 25.986 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.922 11.829 26.118 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.163 13.878 26.297 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.794 12.227 26.286 1.00 0.00 H new ATOM 383 N THR A 25 17.048 20.105 22.500 1.00 0.00 N ATOM 384 CA THR A 25 17.293 21.569 22.442 1.00 0.00 C ATOM 385 C THR A 25 18.179 21.954 21.246 1.00 0.00 C ATOM 386 O THR A 25 19.388 21.705 21.237 1.00 0.00 O ATOM 387 CB THR A 25 17.796 22.125 23.783 1.00 0.00 C ATOM 388 OG1 THR A 25 17.926 23.525 23.703 1.00 0.00 O ATOM 389 CG2 THR A 25 19.116 21.556 24.314 1.00 0.00 C ATOM 0 H THR A 25 17.836 19.551 22.165 1.00 0.00 H new ATOM 0 HA THR A 25 16.333 22.054 22.268 1.00 0.00 H new ATOM 0 HB THR A 25 17.033 21.807 24.493 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.246 23.873 24.561 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.360 22.030 25.265 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.016 20.480 24.459 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.912 21.753 23.596 1.00 0.00 H new ATOM 397 N ASN A 26 17.549 22.515 20.209 1.00 0.00 N ATOM 398 CA ASN A 26 18.184 22.908 18.940 1.00 0.00 C ATOM 399 C ASN A 26 18.363 24.432 18.764 1.00 0.00 C ATOM 400 O ASN A 26 19.308 24.867 18.103 1.00 0.00 O ATOM 401 CB ASN A 26 17.368 22.296 17.776 1.00 0.00 C ATOM 402 CG ASN A 26 15.909 22.729 17.778 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.568 23.894 17.650 1.00 0.00 O ATOM 404 ND2 ASN A 26 14.996 21.818 17.993 1.00 0.00 N ATOM 0 H ASN A 26 16.549 22.716 20.227 1.00 0.00 H new ATOM 0 HA ASN A 26 19.201 22.516 18.945 1.00 0.00 H new ATOM 0 HB2 ASN A 26 17.825 22.584 16.829 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.418 21.209 17.837 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.013 22.085 18.052 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.267 20.841 18.102 1.00 0.00 H new ATOM 411 N THR A 27 17.498 25.245 19.384 1.00 0.00 N ATOM 412 CA THR A 27 17.470 26.716 19.308 1.00 0.00 C ATOM 413 C THR A 27 17.475 27.292 20.731 1.00 0.00 C ATOM 414 O THR A 27 16.666 26.870 21.566 1.00 0.00 O ATOM 415 CB THR A 27 16.224 27.220 18.538 1.00 0.00 C ATOM 416 OG1 THR A 27 15.090 26.409 18.753 1.00 0.00 O ATOM 417 CG2 THR A 27 16.462 27.263 17.036 1.00 0.00 C ATOM 0 H THR A 27 16.759 24.878 19.984 1.00 0.00 H new ATOM 0 HA THR A 27 18.353 27.052 18.765 1.00 0.00 H new ATOM 0 HB THR A 27 16.044 28.222 18.926 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.232 25.532 18.340 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.563 27.622 16.535 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.292 27.935 16.818 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.702 26.262 16.677 1.00 0.00 H new ATOM 425 N GLY A 28 18.412 28.199 21.011 1.00 0.00 N ATOM 426 CA GLY A 28 18.499 28.775 22.374 1.00 0.00 C ATOM 427 C GLY A 28 19.635 29.768 22.612 1.00 0.00 C ATOM 428 O GLY A 28 19.358 30.929 22.903 1.00 0.00 O ATOM 0 H GLY A 28 19.103 28.547 20.347 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.555 29.273 22.597 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.604 27.957 23.086 1.00 0.00 H new ATOM 432 N SER A 29 20.903 29.342 22.544 1.00 0.00 N ATOM 433 CA SER A 29 22.047 30.245 22.813 1.00 0.00 C ATOM 434 C SER A 29 23.273 29.959 21.918 1.00 0.00 C ATOM 435 O SER A 29 24.008 29.011 22.158 1.00 0.00 O ATOM 436 CB SER A 29 22.420 30.188 24.283 1.00 0.00 C ATOM 437 OG SER A 29 21.303 30.562 25.083 1.00 0.00 O ATOM 0 H SER A 29 21.169 28.386 22.307 1.00 0.00 H new ATOM 0 HA SER A 29 21.722 31.255 22.561 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.745 29.181 24.546 1.00 0.00 H new ATOM 0 HB3 SER A 29 23.259 30.855 24.480 1.00 0.00 H new ATOM 0 HG SER A 29 21.551 30.521 26.030 1.00 0.00 H new ATOM 443 N GLY A 30 23.422 30.760 20.869 1.00 0.00 N ATOM 444 CA GLY A 30 24.536 30.728 19.902 1.00 0.00 C ATOM 445 C GLY A 30 25.540 31.886 20.094 1.00 0.00 C ATOM 446 O GLY A 30 25.735 32.356 21.217 1.00 0.00 O ATOM 0 H GLY A 30 22.742 31.488 20.651 1.00 0.00 H new ATOM 0 HA2 GLY A 30 25.063 29.779 19.996 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.132 30.769 18.890 1.00 0.00 H new ATOM 450 N THR A 31 26.192 32.328 19.009 1.00 0.00 N ATOM 451 CA THR A 31 27.189 33.417 19.042 1.00 0.00 C ATOM 452 C THR A 31 26.802 34.578 18.102 1.00 0.00 C ATOM 453 O THR A 31 26.931 34.434 16.885 1.00 0.00 O ATOM 454 CB THR A 31 28.615 32.880 18.827 1.00 0.00 C ATOM 455 OG1 THR A 31 29.531 33.942 18.995 1.00 0.00 O ATOM 456 CG2 THR A 31 28.916 32.201 17.486 1.00 0.00 C ATOM 0 H THR A 31 26.044 31.940 18.077 1.00 0.00 H new ATOM 0 HA THR A 31 27.188 33.850 20.042 1.00 0.00 H new ATOM 0 HB THR A 31 28.714 32.088 19.569 1.00 0.00 H new ATOM 0 HG1 THR A 31 30.444 33.611 18.862 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.955 31.871 17.470 1.00 0.00 H new ATOM 0 HG22 THR A 31 28.260 31.340 17.359 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.747 32.908 16.674 1.00 0.00 H new ATOM 464 N PRO A 32 26.288 35.721 18.621 1.00 0.00 N ATOM 465 CA PRO A 32 25.940 36.895 17.807 1.00 0.00 C ATOM 466 C PRO A 32 27.072 37.323 16.839 1.00 0.00 C ATOM 467 O PRO A 32 26.854 37.319 15.627 1.00 0.00 O ATOM 468 CB PRO A 32 25.528 37.997 18.805 1.00 0.00 C ATOM 469 CG PRO A 32 25.100 37.198 20.045 1.00 0.00 C ATOM 470 CD PRO A 32 26.028 35.994 20.032 1.00 0.00 C ATOM 0 HA PRO A 32 25.116 36.669 17.130 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.355 38.672 19.025 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.713 38.608 18.418 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.214 37.783 20.958 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.054 36.898 19.987 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.953 36.205 20.568 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.565 35.136 20.520 1.00 0.00 H new HETATM 478 N NH2 A 33 28.264 37.655 17.356 1.00 0.00 N TER 481 NH2 A 33