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= 0.726 K(o=1.9,f=-3.5!) USER MOD Set 1.2: A 27 THR OG1 : rot -66:sc= 1.22 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.861 X(o=1.6,f=1.3) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.00151 USER MOD Set 2.3: A 6 THR OG1 : rot 171:sc= 0.753 USER MOD Single : A 1 CYS N :NH3+ -112:sc= 0.132 (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 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0486 X(o=-0.049,f=-0.5) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= 1.27 (180deg=0.223!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 21 THR OG1 : rot -10:sc= 0.0207 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 16:sc= 0.991 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.854 29.763 26.205 1.00 0.00 N ATOM 2 CA CYS A 1 42.562 28.472 26.034 1.00 0.00 C ATOM 3 C CYS A 1 44.058 28.664 26.266 1.00 0.00 C ATOM 4 O CYS A 1 44.544 29.786 26.167 1.00 0.00 O ATOM 5 CB CYS A 1 42.277 27.896 24.619 1.00 0.00 C ATOM 6 SG CYS A 1 43.427 26.649 23.978 1.00 0.00 S ATOM 0 H1 CYS A 1 41.255 29.721 27.054 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.549 30.529 26.310 1.00 0.00 H new ATOM 0 H3 CYS A 1 41.260 29.946 25.371 1.00 0.00 H new ATOM 0 HA CYS A 1 42.197 27.756 26.770 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.278 27.460 24.628 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.255 28.728 23.915 1.00 0.00 H new ATOM 11 N SER A 2 44.776 27.595 26.653 1.00 0.00 N ATOM 12 CA SER A 2 46.242 27.563 26.876 1.00 0.00 C ATOM 13 C SER A 2 46.855 26.286 26.261 1.00 0.00 C ATOM 14 O SER A 2 47.238 26.299 25.109 1.00 0.00 O ATOM 15 CB SER A 2 46.623 27.688 28.354 1.00 0.00 C ATOM 16 OG SER A 2 46.281 28.944 28.926 1.00 0.00 O ATOM 0 H SER A 2 44.338 26.690 26.827 1.00 0.00 H new ATOM 0 HA SER A 2 46.656 28.437 26.373 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.129 26.896 28.916 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.697 27.531 28.458 1.00 0.00 H new ATOM 0 HG SER A 2 46.549 28.958 29.869 1.00 0.00 H new ATOM 22 N ASN A 3 46.906 25.183 27.016 1.00 0.00 N ATOM 23 CA ASN A 3 47.494 23.921 26.550 1.00 0.00 C ATOM 24 C ASN A 3 46.653 23.256 25.433 1.00 0.00 C ATOM 25 O ASN A 3 45.554 22.737 25.697 1.00 0.00 O ATOM 26 CB ASN A 3 47.645 22.994 27.772 1.00 0.00 C ATOM 27 CG ASN A 3 48.391 21.723 27.377 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.475 21.778 26.815 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.832 20.563 27.621 1.00 0.00 N ATOM 0 H ASN A 3 46.541 25.139 27.967 1.00 0.00 H new ATOM 0 HA ASN A 3 48.468 24.118 26.102 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.185 23.510 28.565 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.662 22.740 28.169 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.302 19.702 27.342 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.927 20.521 28.090 1.00 0.00 H new ATOM 36 N LEU A 4 47.175 23.244 24.207 1.00 0.00 N ATOM 37 CA LEU A 4 46.563 22.679 23.009 1.00 0.00 C ATOM 38 C LEU A 4 45.826 21.348 23.180 1.00 0.00 C ATOM 39 O LEU A 4 44.639 21.276 22.847 1.00 0.00 O ATOM 40 CB LEU A 4 47.580 22.608 21.846 1.00 0.00 C ATOM 41 CG LEU A 4 48.229 23.949 21.433 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.253 23.690 20.327 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.215 24.969 20.904 1.00 0.00 C ATOM 0 H LEU A 4 48.090 23.653 24.014 1.00 0.00 H new ATOM 0 HA LEU A 4 45.768 23.384 22.768 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.373 21.914 22.124 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.078 22.186 20.975 1.00 0.00 H new ATOM 0 HG LEU A 4 48.690 24.364 22.329 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.715 24.632 20.031 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.021 23.009 20.694 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.754 23.244 19.466 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.733 25.889 20.631 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.713 24.561 20.027 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.477 25.184 21.677 1.00 0.00 H new ATOM 55 N SER A 5 46.484 20.299 23.688 1.00 0.00 N ATOM 56 CA SER A 5 45.854 18.961 23.872 1.00 0.00 C ATOM 57 C SER A 5 44.623 19.061 24.771 1.00 0.00 C ATOM 58 O SER A 5 43.559 18.562 24.415 1.00 0.00 O ATOM 59 CB SER A 5 46.854 17.924 24.386 1.00 0.00 C ATOM 60 OG SER A 5 47.439 18.302 25.623 1.00 0.00 O ATOM 0 H SER A 5 47.459 20.339 23.984 1.00 0.00 H new ATOM 0 HA SER A 5 45.523 18.613 22.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.350 16.965 24.504 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.640 17.782 23.644 1.00 0.00 H new ATOM 0 HG SER A 5 48.069 17.609 25.912 1.00 0.00 H new ATOM 66 N THR A 6 44.734 19.739 25.914 1.00 0.00 N ATOM 67 CA THR A 6 43.614 19.944 26.856 1.00 0.00 C ATOM 68 C THR A 6 42.500 20.752 26.172 1.00 0.00 C ATOM 69 O THR A 6 41.328 20.446 26.361 1.00 0.00 O ATOM 70 CB THR A 6 44.070 20.655 28.134 1.00 0.00 C ATOM 71 OG1 THR A 6 45.203 20.005 28.670 1.00 0.00 O ATOM 72 CG2 THR A 6 43.007 20.629 29.228 1.00 0.00 C ATOM 0 H THR A 6 45.607 20.168 26.222 1.00 0.00 H new ATOM 0 HA THR A 6 43.233 18.964 27.142 1.00 0.00 H new ATOM 0 HB THR A 6 44.280 21.685 27.847 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.575 20.544 29.399 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.381 21.146 30.111 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.105 21.127 28.871 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.774 19.596 29.484 1.00 0.00 H new ATOM 80 N CYS A 7 42.841 21.766 25.367 1.00 0.00 N ATOM 81 CA CYS A 7 41.840 22.547 24.641 1.00 0.00 C ATOM 82 C CYS A 7 41.097 21.671 23.614 1.00 0.00 C ATOM 83 O CYS A 7 39.875 21.772 23.544 1.00 0.00 O ATOM 84 CB CYS A 7 42.465 23.783 23.977 1.00 0.00 C ATOM 85 SG CYS A 7 43.168 24.990 25.134 1.00 0.00 S ATOM 0 H CYS A 7 43.803 22.062 25.204 1.00 0.00 H new ATOM 0 HA CYS A 7 41.108 22.905 25.365 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.249 23.455 23.295 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.704 24.278 23.374 1.00 0.00 H new ATOM 90 N VAL A 8 41.787 20.809 22.849 1.00 0.00 N ATOM 91 CA VAL A 8 41.153 19.881 21.888 1.00 0.00 C ATOM 92 C VAL A 8 40.190 18.953 22.635 1.00 0.00 C ATOM 93 O VAL A 8 39.043 18.805 22.207 1.00 0.00 O ATOM 94 CB VAL A 8 42.201 19.092 21.066 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.575 17.974 20.224 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.930 20.029 20.099 1.00 0.00 C ATOM 0 H VAL A 8 42.804 20.733 22.877 1.00 0.00 H new ATOM 0 HA VAL A 8 40.583 20.464 21.164 1.00 0.00 H new ATOM 0 HB VAL A 8 42.883 18.652 21.794 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.357 17.455 19.669 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.065 17.268 20.879 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.858 18.403 19.525 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.664 19.462 19.527 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.209 20.481 19.417 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.436 20.812 20.663 1.00 0.00 H new ATOM 106 N LEU A 9 40.616 18.374 23.766 1.00 0.00 N ATOM 107 CA LEU A 9 39.766 17.522 24.606 1.00 0.00 C ATOM 108 C LEU A 9 38.556 18.342 25.081 1.00 0.00 C ATOM 109 O LEU A 9 37.429 17.860 25.075 1.00 0.00 O ATOM 110 CB LEU A 9 40.596 16.911 25.751 1.00 0.00 C ATOM 111 CG LEU A 9 41.603 15.848 25.269 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.619 15.567 26.372 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.916 14.530 24.905 1.00 0.00 C ATOM 0 H LEU A 9 41.564 18.485 24.125 1.00 0.00 H new ATOM 0 HA LEU A 9 39.376 16.676 24.040 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.135 17.707 26.265 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.922 16.460 26.480 1.00 0.00 H new ATOM 0 HG LEU A 9 42.090 16.245 24.378 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.330 14.815 26.029 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.152 16.485 26.618 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.102 15.199 27.258 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.663 13.810 24.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.398 14.136 25.780 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.196 14.704 24.105 1.00 0.00 H new ATOM 125 N GLY A 10 38.765 19.628 25.392 1.00 0.00 N ATOM 126 CA GLY A 10 37.723 20.566 25.820 1.00 0.00 C ATOM 127 C GLY A 10 36.706 20.766 24.692 1.00 0.00 C ATOM 128 O GLY A 10 35.496 20.755 24.953 1.00 0.00 O ATOM 0 H GLY A 10 39.690 20.055 25.351 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.222 20.185 26.710 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.171 21.522 26.091 1.00 0.00 H new ATOM 132 N LYS A 11 37.156 20.913 23.434 1.00 0.00 N ATOM 133 CA LYS A 11 36.281 21.056 22.248 1.00 0.00 C ATOM 134 C LYS A 11 35.456 19.775 22.118 1.00 0.00 C ATOM 135 O LYS A 11 34.252 19.858 21.928 1.00 0.00 O ATOM 136 CB LYS A 11 37.068 21.289 20.941 1.00 0.00 C ATOM 137 CG LYS A 11 37.937 22.551 20.852 1.00 0.00 C ATOM 138 CD LYS A 11 37.186 23.867 20.592 1.00 0.00 C ATOM 139 CE LYS A 11 38.234 24.951 20.290 1.00 0.00 C ATOM 140 NZ LYS A 11 37.646 26.190 19.737 1.00 0.00 N ATOM 0 H LYS A 11 38.150 20.937 23.205 1.00 0.00 H new ATOM 0 HA LYS A 11 35.652 21.934 22.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.712 20.425 20.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.354 21.314 20.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.494 22.651 21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.669 22.409 20.056 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.498 23.756 19.754 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.588 24.144 21.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.775 25.190 21.206 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.963 24.555 19.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.401 26.881 19.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.153 25.973 18.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.970 26.588 20.420 1.00 0.00 H new ATOM 154 N LEU A 12 36.073 18.596 22.283 1.00 0.00 N ATOM 155 CA LEU A 12 35.385 17.285 22.240 1.00 0.00 C ATOM 156 C LEU A 12 34.286 17.258 23.322 1.00 0.00 C ATOM 157 O LEU A 12 33.172 16.818 23.028 1.00 0.00 O ATOM 158 CB LEU A 12 36.381 16.147 22.295 1.00 0.00 C ATOM 159 CG LEU A 12 37.220 16.016 21.007 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.466 15.157 21.248 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.422 15.369 19.868 1.00 0.00 C ATOM 0 H LEU A 12 37.076 18.519 22.452 1.00 0.00 H new ATOM 0 HA LEU A 12 34.875 17.141 21.287 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.049 16.297 23.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.847 15.213 22.471 1.00 0.00 H new ATOM 0 HG LEU A 12 37.504 17.030 20.725 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.040 15.081 20.324 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.082 15.618 22.020 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.164 14.161 21.571 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.050 15.296 18.980 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.101 14.372 20.169 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.547 15.979 19.644 1.00 0.00 H new ATOM 173 N SER A 13 34.530 17.802 24.531 1.00 0.00 N ATOM 174 CA SER A 13 33.517 17.822 25.601 1.00 0.00 C ATOM 175 C SER A 13 32.357 18.754 25.121 1.00 0.00 C ATOM 176 O SER A 13 31.216 18.474 25.480 1.00 0.00 O ATOM 177 CB SER A 13 34.091 18.371 26.917 1.00 0.00 C ATOM 178 OG SER A 13 35.056 17.466 27.428 1.00 0.00 O ATOM 0 H SER A 13 35.418 18.232 24.789 1.00 0.00 H new ATOM 0 HA SER A 13 33.172 16.806 25.792 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.546 19.347 26.748 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.291 18.514 27.643 1.00 0.00 H new ATOM 0 HG SER A 13 35.423 17.818 28.266 1.00 0.00 H new ATOM 184 N GLN A 14 32.617 19.824 24.337 1.00 0.00 N ATOM 185 CA GLN A 14 31.574 20.688 23.791 1.00 0.00 C ATOM 186 C GLN A 14 30.806 19.938 22.704 1.00 0.00 C ATOM 187 O GLN A 14 29.592 20.060 22.631 1.00 0.00 O ATOM 188 CB GLN A 14 32.124 22.033 23.272 1.00 0.00 C ATOM 189 CG GLN A 14 32.779 22.885 24.361 1.00 0.00 C ATOM 190 CD GLN A 14 32.950 24.326 23.897 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.519 24.622 22.855 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.449 25.282 24.652 1.00 0.00 N ATOM 0 H GLN A 14 33.561 20.104 24.071 1.00 0.00 H new ATOM 0 HA GLN A 14 30.891 20.942 24.602 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.853 21.839 22.486 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.310 22.599 22.819 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.169 22.860 25.264 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.751 22.465 24.621 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.973 25.047 25.523 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.537 26.257 24.366 1.00 0.00 H new ATOM 201 N GLU A 15 31.474 19.099 21.873 1.00 0.00 N ATOM 202 CA GLU A 15 30.812 18.270 20.852 1.00 0.00 C ATOM 203 C GLU A 15 29.894 17.260 21.546 1.00 0.00 C ATOM 204 O GLU A 15 28.765 17.011 21.125 1.00 0.00 O ATOM 205 CB GLU A 15 31.806 17.585 19.911 1.00 0.00 C ATOM 206 CG GLU A 15 32.652 18.552 19.074 1.00 0.00 C ATOM 207 CD GLU A 15 31.855 19.606 18.290 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.834 19.252 17.659 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.253 20.796 18.313 1.00 0.00 O ATOM 0 H GLU A 15 32.487 18.983 21.897 1.00 0.00 H new ATOM 0 HA GLU A 15 30.214 18.922 20.215 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.472 16.955 20.501 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.257 16.926 19.239 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.350 19.065 19.735 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.248 17.972 18.370 1.00 0.00 H new ATOM 216 N LEU A 16 30.276 16.738 22.731 1.00 0.00 N ATOM 217 CA LEU A 16 29.479 15.795 23.550 1.00 0.00 C ATOM 218 C LEU A 16 28.272 16.586 24.090 1.00 0.00 C ATOM 219 O LEU A 16 27.122 16.137 23.973 1.00 0.00 O ATOM 220 CB LEU A 16 30.324 15.210 24.687 1.00 0.00 C ATOM 221 CG LEU A 16 31.133 13.984 24.250 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.329 13.764 25.178 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.263 12.724 24.282 1.00 0.00 C ATOM 0 H LEU A 16 31.174 16.967 23.158 1.00 0.00 H new ATOM 0 HA LEU A 16 29.141 14.947 22.954 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.004 15.976 25.060 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.671 14.933 25.515 1.00 0.00 H new ATOM 0 HG LEU A 16 31.483 14.169 23.234 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.889 12.889 24.849 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.977 14.640 25.151 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.975 13.606 26.197 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.856 11.865 23.968 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.896 12.561 25.295 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.418 12.848 23.605 1.00 0.00 H new ATOM 235 N HIS A 17 28.452 17.840 24.558 1.00 0.00 N ATOM 236 CA HIS A 17 27.376 18.701 25.052 1.00 0.00 C ATOM 237 C HIS A 17 26.400 18.976 23.888 1.00 0.00 C ATOM 238 O HIS A 17 25.187 18.953 24.082 1.00 0.00 O ATOM 239 CB HIS A 17 27.975 19.980 25.623 1.00 0.00 C ATOM 240 CG HIS A 17 26.980 20.906 26.304 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.928 21.559 25.687 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.982 21.261 27.629 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.335 22.316 26.625 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.940 22.168 27.815 1.00 0.00 N ATOM 0 H HIS A 17 29.370 18.283 24.600 1.00 0.00 H new ATOM 0 HA HIS A 17 26.820 18.219 25.856 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.750 19.712 26.341 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.464 20.526 24.816 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.664 20.904 28.387 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.485 22.958 26.446 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.686 22.631 28.688 1.00 0.00 H new ATOM 252 N LYS A 18 26.902 19.209 22.651 1.00 0.00 N ATOM 253 CA LYS A 18 26.059 19.436 21.465 1.00 0.00 C ATOM 254 C LYS A 18 25.250 18.162 21.215 1.00 0.00 C ATOM 255 O LYS A 18 24.034 18.264 21.050 1.00 0.00 O ATOM 256 CB LYS A 18 26.899 19.727 20.207 1.00 0.00 C ATOM 257 CG LYS A 18 27.480 21.151 20.088 1.00 0.00 C ATOM 258 CD LYS A 18 28.412 21.159 18.868 1.00 0.00 C ATOM 259 CE LYS A 18 29.105 22.488 18.569 1.00 0.00 C ATOM 260 NZ LYS A 18 30.107 22.289 17.496 1.00 0.00 N ATOM 0 H LYS A 18 27.902 19.244 22.454 1.00 0.00 H new ATOM 0 HA LYS A 18 25.422 20.300 21.654 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.725 19.017 20.175 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.280 19.536 19.330 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.682 21.884 19.968 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.026 21.421 20.992 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.177 20.397 19.014 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.834 20.867 17.991 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.371 23.233 18.263 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.589 22.869 19.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.270 23.189 17.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.000 21.957 17.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.756 21.581 16.820 1.00 0.00 H new ATOM 274 N LEU A 19 25.867 16.972 21.206 1.00 0.00 N ATOM 275 CA LEU A 19 25.215 15.660 21.041 1.00 0.00 C ATOM 276 C LEU A 19 24.098 15.465 22.082 1.00 0.00 C ATOM 277 O LEU A 19 23.052 14.914 21.737 1.00 0.00 O ATOM 278 CB LEU A 19 26.257 14.556 21.086 1.00 0.00 C ATOM 279 CG LEU A 19 27.043 14.369 19.775 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.365 13.640 20.035 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.241 13.537 18.772 1.00 0.00 C ATOM 0 H LEU A 19 26.878 16.891 21.318 1.00 0.00 H new ATOM 0 HA LEU A 19 24.734 15.617 20.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.961 14.770 21.890 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.763 13.617 21.336 1.00 0.00 H new ATOM 0 HG LEU A 19 27.233 15.363 19.370 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.904 13.518 19.096 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.971 14.222 20.729 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.161 12.660 20.466 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.817 13.419 17.854 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.032 12.556 19.198 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.302 14.043 18.548 1.00 0.00 H new ATOM 293 N GLN A 20 24.268 15.940 23.328 1.00 0.00 N ATOM 294 CA GLN A 20 23.259 15.817 24.399 1.00 0.00 C ATOM 295 C GLN A 20 22.057 16.756 24.120 1.00 0.00 C ATOM 296 O GLN A 20 20.911 16.373 24.372 1.00 0.00 O ATOM 297 CB GLN A 20 23.862 16.207 25.760 1.00 0.00 C ATOM 298 CG GLN A 20 24.852 15.189 26.330 1.00 0.00 C ATOM 299 CD GLN A 20 25.433 15.680 27.660 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.515 16.242 27.754 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.732 15.497 28.757 1.00 0.00 N ATOM 0 H GLN A 20 25.115 16.424 23.624 1.00 0.00 H new ATOM 0 HA GLN A 20 22.928 14.779 24.422 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.367 17.168 25.658 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.052 16.347 26.476 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.352 14.232 26.478 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.658 15.020 25.616 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.826 15.031 28.711 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.094 15.821 29.654 1.00 0.00 H new ATOM 310 N THR A 21 22.253 17.969 23.577 1.00 0.00 N ATOM 311 CA THR A 21 21.186 18.945 23.325 1.00 0.00 C ATOM 312 C THR A 21 20.521 18.880 21.943 1.00 0.00 C ATOM 313 O THR A 21 19.308 19.078 21.847 1.00 0.00 O ATOM 314 CB THR A 21 21.653 20.392 23.570 1.00 0.00 C ATOM 315 OG1 THR A 21 22.710 20.782 22.718 1.00 0.00 O ATOM 316 CG2 THR A 21 22.115 20.614 25.011 1.00 0.00 C ATOM 0 H THR A 21 23.175 18.302 23.297 1.00 0.00 H new ATOM 0 HA THR A 21 20.427 18.650 24.049 1.00 0.00 H new ATOM 0 HB THR A 21 20.774 21.001 23.358 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.052 19.997 22.241 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.435 21.649 25.135 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.291 20.404 25.694 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.949 19.948 25.233 1.00 0.00 H new ATOM 324 N TYR A 22 21.274 18.658 20.852 1.00 0.00 N ATOM 325 CA TYR A 22 20.802 18.626 19.461 1.00 0.00 C ATOM 326 C TYR A 22 19.511 17.818 19.225 1.00 0.00 C ATOM 327 O TYR A 22 18.570 18.378 18.647 1.00 0.00 O ATOM 328 CB TYR A 22 21.953 18.257 18.515 1.00 0.00 C ATOM 329 CG TYR A 22 21.866 18.790 17.093 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.902 20.182 16.860 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.904 17.901 15.995 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.992 20.680 15.547 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.009 18.400 14.682 1.00 0.00 C ATOM 334 CZ TYR A 22 22.062 19.791 14.455 1.00 0.00 C ATOM 335 OH TYR A 22 22.248 20.268 13.195 1.00 0.00 O ATOM 0 H TYR A 22 22.277 18.488 20.922 1.00 0.00 H new ATOM 0 HA TYR A 22 20.483 19.640 19.219 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.884 18.614 18.956 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.019 17.170 18.468 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.860 20.868 17.693 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.852 16.835 16.163 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.007 21.746 15.375 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.049 17.716 13.847 1.00 0.00 H new ATOM 0 HH TYR A 22 22.273 19.520 12.562 1.00 0.00 H new ATOM 345 N PRO A 23 19.378 16.554 19.701 1.00 0.00 N ATOM 346 CA PRO A 23 18.157 15.752 19.547 1.00 0.00 C ATOM 347 C PRO A 23 16.946 16.277 20.342 1.00 0.00 C ATOM 348 O PRO A 23 15.835 15.760 20.201 1.00 0.00 O ATOM 349 CB PRO A 23 18.506 14.344 20.022 1.00 0.00 C ATOM 350 CG PRO A 23 20.032 14.304 20.032 1.00 0.00 C ATOM 351 CD PRO A 23 20.389 15.751 20.371 1.00 0.00 C ATOM 0 HA PRO A 23 17.850 15.792 18.502 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.098 14.149 21.014 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.095 13.588 19.354 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.416 13.605 20.775 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.438 13.999 19.067 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.377 15.919 21.448 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.390 16.003 20.021 1.00 0.00 H new ATOM 359 N ARG A 24 17.132 17.290 21.214 1.00 0.00 N ATOM 360 CA ARG A 24 16.115 17.884 22.096 1.00 0.00 C ATOM 361 C ARG A 24 15.770 19.336 21.729 1.00 0.00 C ATOM 362 O ARG A 24 14.615 19.770 21.817 1.00 0.00 O ATOM 363 CB ARG A 24 16.598 17.742 23.536 1.00 0.00 C ATOM 364 CG ARG A 24 15.489 17.851 24.589 1.00 0.00 C ATOM 365 CD ARG A 24 16.063 17.642 25.999 1.00 0.00 C ATOM 366 NE ARG A 24 15.007 17.630 27.035 1.00 0.00 N ATOM 367 CZ ARG A 24 14.425 16.583 27.614 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.737 15.347 27.315 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.493 16.768 28.511 1.00 0.00 N ATOM 0 H ARG A 24 18.043 17.736 21.325 1.00 0.00 H new ATOM 0 HA ARG A 24 15.175 17.347 21.969 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.094 16.778 23.647 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.346 18.510 23.733 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.014 18.830 24.525 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.717 17.108 24.391 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.611 16.701 26.030 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.778 18.435 26.220 1.00 0.00 H new ATOM 0 HE ARG A 24 14.682 18.545 27.347 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.452 15.157 26.613 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.265 14.574 27.784 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.212 17.715 28.767 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.046 15.966 28.955 1.00 0.00 H new ATOM 383 N THR A 25 16.771 20.134 21.331 1.00 0.00 N ATOM 384 CA THR A 25 16.657 21.529 20.904 1.00 0.00 C ATOM 385 C THR A 25 17.878 21.977 20.070 1.00 0.00 C ATOM 386 O THR A 25 18.997 22.072 20.572 1.00 0.00 O ATOM 387 CB THR A 25 16.413 22.443 22.132 1.00 0.00 C ATOM 388 OG1 THR A 25 16.195 23.800 21.788 1.00 0.00 O ATOM 389 CG2 THR A 25 17.505 22.447 23.206 1.00 0.00 C ATOM 0 H THR A 25 17.735 19.801 21.298 1.00 0.00 H new ATOM 0 HA THR A 25 15.794 21.618 20.244 1.00 0.00 H new ATOM 0 HB THR A 25 15.518 21.980 22.549 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.046 24.324 22.603 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.220 23.123 24.012 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.628 21.440 23.604 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.445 22.781 22.768 1.00 0.00 H new ATOM 397 N ASN A 26 17.660 22.224 18.770 1.00 0.00 N ATOM 398 CA ASN A 26 18.700 22.693 17.834 1.00 0.00 C ATOM 399 C ASN A 26 18.786 24.238 17.774 1.00 0.00 C ATOM 400 O ASN A 26 19.817 24.802 17.429 1.00 0.00 O ATOM 401 CB ASN A 26 18.435 22.089 16.439 1.00 0.00 C ATOM 402 CG ASN A 26 17.041 22.382 15.904 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.556 23.505 15.909 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.313 21.372 15.495 1.00 0.00 N ATOM 0 H ASN A 26 16.747 22.103 18.331 1.00 0.00 H new ATOM 0 HA ASN A 26 19.669 22.352 18.198 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.173 22.477 15.738 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.578 21.009 16.486 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.354 21.527 15.186 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.706 20.431 15.486 1.00 0.00 H new ATOM 411 N THR A 27 17.716 24.928 18.157 1.00 0.00 N ATOM 412 CA THR A 27 17.528 26.389 18.176 1.00 0.00 C ATOM 413 C THR A 27 16.721 26.777 19.422 1.00 0.00 C ATOM 414 O THR A 27 15.816 26.051 19.835 1.00 0.00 O ATOM 415 CB THR A 27 16.810 26.880 16.890 1.00 0.00 C ATOM 416 OG1 THR A 27 15.710 26.066 16.531 1.00 0.00 O ATOM 417 CG2 THR A 27 17.743 26.902 15.678 1.00 0.00 C ATOM 0 H THR A 27 16.882 24.445 18.492 1.00 0.00 H new ATOM 0 HA THR A 27 18.506 26.869 18.209 1.00 0.00 H new ATOM 0 HB THR A 27 16.472 27.886 17.140 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.031 25.174 16.282 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.195 27.252 14.803 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.579 27.573 15.875 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.120 25.897 15.491 1.00 0.00 H new ATOM 425 N GLY A 28 17.080 27.895 20.059 1.00 0.00 N ATOM 426 CA GLY A 28 16.427 28.356 21.292 1.00 0.00 C ATOM 427 C GLY A 28 17.267 29.349 22.099 1.00 0.00 C ATOM 428 O GLY A 28 16.932 30.527 22.174 1.00 0.00 O ATOM 0 H GLY A 28 17.830 28.507 19.737 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.476 28.822 21.036 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.201 27.493 21.918 1.00 0.00 H new ATOM 432 N SER A 29 18.348 28.891 22.729 1.00 0.00 N ATOM 433 CA SER A 29 19.296 29.708 23.508 1.00 0.00 C ATOM 434 C SER A 29 20.629 28.972 23.676 1.00 0.00 C ATOM 435 O SER A 29 20.714 27.765 23.446 1.00 0.00 O ATOM 436 CB SER A 29 18.708 30.030 24.892 1.00 0.00 C ATOM 437 OG SER A 29 17.680 30.999 24.778 1.00 0.00 O ATOM 0 H SER A 29 18.603 27.904 22.714 1.00 0.00 H new ATOM 0 HA SER A 29 19.471 30.637 22.966 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.312 29.122 25.346 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.494 30.400 25.551 1.00 0.00 H new ATOM 0 HG SER A 29 17.394 31.064 23.843 1.00 0.00 H new ATOM 443 N GLY A 30 21.679 29.691 24.100 1.00 0.00 N ATOM 444 CA GLY A 30 23.043 29.180 24.279 1.00 0.00 C ATOM 445 C GLY A 30 24.090 30.201 23.839 1.00 0.00 C ATOM 446 O GLY A 30 24.222 31.230 24.480 1.00 0.00 O ATOM 0 H GLY A 30 21.597 30.680 24.336 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.201 28.924 25.327 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.166 28.262 23.705 1.00 0.00 H new ATOM 450 N THR A 31 24.820 29.935 22.758 1.00 0.00 N ATOM 451 CA THR A 31 25.821 30.845 22.188 1.00 0.00 C ATOM 452 C THR A 31 25.623 30.951 20.660 1.00 0.00 C ATOM 453 O THR A 31 25.421 29.926 20.008 1.00 0.00 O ATOM 454 CB THR A 31 27.261 30.444 22.592 1.00 0.00 C ATOM 455 OG1 THR A 31 28.183 31.409 22.110 1.00 0.00 O ATOM 456 CG2 THR A 31 27.736 29.078 22.079 1.00 0.00 C ATOM 0 H THR A 31 24.733 29.061 22.239 1.00 0.00 H new ATOM 0 HA THR A 31 25.674 31.841 22.606 1.00 0.00 H new ATOM 0 HB THR A 31 27.227 30.387 23.680 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.092 31.151 22.370 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.756 28.896 22.419 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.081 28.297 22.464 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.710 29.069 20.989 1.00 0.00 H new ATOM 464 N PRO A 32 25.659 32.161 20.050 1.00 0.00 N ATOM 465 CA PRO A 32 25.434 32.387 18.618 1.00 0.00 C ATOM 466 C PRO A 32 26.240 31.534 17.595 1.00 0.00 C ATOM 467 O PRO A 32 25.850 31.493 16.420 1.00 0.00 O ATOM 468 CB PRO A 32 25.742 33.869 18.384 1.00 0.00 C ATOM 469 CG PRO A 32 25.392 34.513 19.715 1.00 0.00 C ATOM 470 CD PRO A 32 25.840 33.444 20.708 1.00 0.00 C ATOM 0 HA PRO A 32 24.408 32.075 18.423 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.789 34.026 18.124 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.146 34.280 17.569 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.919 35.456 19.864 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.326 34.727 19.798 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.883 33.591 20.990 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.251 33.496 21.624 1.00 0.00 H new HETATM 478 N NH2 A 33 27.349 30.881 17.974 1.00 0.00 N TER 481 NH2 A 33