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= 0.774 K(o=1.9,f=-3.2!) USER MOD Set 1.2: A 27 THR OG1 : rot -69:sc= 1.08 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 159:sc= 1.12 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.954 K(o=2.1,f=-4!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.849 X(o=1.6,f=1.2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.75 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.0911 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 72:sc= 0.00353 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 18 LYS NZ :NH3+ -133:sc= 1.07 (180deg=-0.619!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 21 THR OG1 : rot 4:sc= 0.256 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.564 29.181 25.599 1.00 0.00 N ATOM 2 CA CYS A 1 45.019 27.772 25.597 1.00 0.00 C ATOM 3 C CYS A 1 46.504 27.721 25.946 1.00 0.00 C ATOM 4 O CYS A 1 47.206 28.655 25.583 1.00 0.00 O ATOM 5 CB CYS A 1 44.782 27.123 24.217 1.00 0.00 C ATOM 6 SG CYS A 1 45.557 25.499 23.974 1.00 0.00 S ATOM 0 H1 CYS A 1 43.896 29.331 24.816 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.093 29.392 26.502 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.383 29.811 25.481 1.00 0.00 H new ATOM 0 HA CYS A 1 44.447 27.216 26.339 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.708 27.020 24.063 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.151 27.801 23.448 1.00 0.00 H new ATOM 11 N SER A 2 46.967 26.653 26.614 1.00 0.00 N ATOM 12 CA SER A 2 48.383 26.429 26.975 1.00 0.00 C ATOM 13 C SER A 2 48.876 25.077 26.431 1.00 0.00 C ATOM 14 O SER A 2 49.673 25.035 25.499 1.00 0.00 O ATOM 15 CB SER A 2 48.629 26.552 28.487 1.00 0.00 C ATOM 16 OG SER A 2 48.009 27.706 29.018 1.00 0.00 O ATOM 0 H SER A 2 46.355 25.900 26.928 1.00 0.00 H new ATOM 0 HA SER A 2 48.966 27.220 26.503 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.246 25.666 28.993 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.701 26.591 28.681 1.00 0.00 H new ATOM 0 HG SER A 2 48.182 27.756 29.981 1.00 0.00 H new ATOM 22 N ASN A 3 48.386 23.956 26.974 1.00 0.00 N ATOM 23 CA ASN A 3 48.754 22.615 26.504 1.00 0.00 C ATOM 24 C ASN A 3 47.787 22.158 25.393 1.00 0.00 C ATOM 25 O ASN A 3 46.653 21.768 25.678 1.00 0.00 O ATOM 26 CB ASN A 3 48.797 21.622 27.676 1.00 0.00 C ATOM 27 CG ASN A 3 49.350 20.284 27.194 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.351 20.228 26.495 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.705 19.185 27.496 1.00 0.00 N ATOM 0 H ASN A 3 47.724 23.953 27.750 1.00 0.00 H new ATOM 0 HA ASN A 3 49.756 22.649 26.077 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.421 22.017 28.478 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.797 21.486 28.088 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.038 18.286 27.148 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.869 19.228 28.079 1.00 0.00 H new ATOM 36 N LEU A 4 48.228 22.225 24.131 1.00 0.00 N ATOM 37 CA LEU A 4 47.456 21.892 22.918 1.00 0.00 C ATOM 38 C LEU A 4 46.605 20.613 23.013 1.00 0.00 C ATOM 39 O LEU A 4 45.398 20.693 22.801 1.00 0.00 O ATOM 40 CB LEU A 4 48.384 21.820 21.698 1.00 0.00 C ATOM 41 CG LEU A 4 48.999 23.160 21.259 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.007 22.915 20.132 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.948 24.144 20.743 1.00 0.00 C ATOM 0 H LEU A 4 49.178 22.527 23.913 1.00 0.00 H new ATOM 0 HA LEU A 4 46.739 22.705 22.808 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.193 21.123 21.918 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.824 21.404 20.860 1.00 0.00 H new ATOM 0 HG LEU A 4 49.477 23.592 22.138 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.443 23.864 19.821 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.796 22.253 20.487 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.500 22.453 19.285 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.434 25.073 20.446 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.436 23.712 19.883 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.224 24.349 21.531 1.00 0.00 H new ATOM 55 N SER A 5 47.184 19.456 23.358 1.00 0.00 N ATOM 56 CA SER A 5 46.432 18.194 23.517 1.00 0.00 C ATOM 57 C SER A 5 45.262 18.307 24.510 1.00 0.00 C ATOM 58 O SER A 5 44.135 17.926 24.182 1.00 0.00 O ATOM 59 CB SER A 5 47.378 17.034 23.859 1.00 0.00 C ATOM 60 OG SER A 5 48.256 17.374 24.920 1.00 0.00 O ATOM 0 H SER A 5 48.184 19.363 23.536 1.00 0.00 H new ATOM 0 HA SER A 5 45.970 17.976 22.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.794 16.156 24.136 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.959 16.765 22.977 1.00 0.00 H new ATOM 0 HG SER A 5 48.844 16.614 25.115 1.00 0.00 H new ATOM 66 N THR A 6 45.495 18.891 25.691 1.00 0.00 N ATOM 67 CA THR A 6 44.441 19.111 26.696 1.00 0.00 C ATOM 68 C THR A 6 43.376 20.079 26.153 1.00 0.00 C ATOM 69 O THR A 6 42.186 19.852 26.351 1.00 0.00 O ATOM 70 CB THR A 6 45.021 19.647 28.013 1.00 0.00 C ATOM 71 OG1 THR A 6 46.066 18.825 28.479 1.00 0.00 O ATOM 72 CG2 THR A 6 43.997 19.715 29.141 1.00 0.00 C ATOM 0 H THR A 6 46.415 19.224 25.979 1.00 0.00 H new ATOM 0 HA THR A 6 43.975 18.148 26.903 1.00 0.00 H new ATOM 0 HB THR A 6 45.369 20.652 27.772 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.419 19.189 29.318 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.473 20.102 30.042 1.00 0.00 H new ATOM 0 HG22 THR A 6 43.179 20.375 28.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.606 18.717 29.338 1.00 0.00 H new ATOM 80 N CYS A 7 43.769 21.127 25.414 1.00 0.00 N ATOM 81 CA CYS A 7 42.823 22.074 24.803 1.00 0.00 C ATOM 82 C CYS A 7 41.926 21.364 23.768 1.00 0.00 C ATOM 83 O CYS A 7 40.716 21.592 23.756 1.00 0.00 O ATOM 84 CB CYS A 7 43.571 23.245 24.155 1.00 0.00 C ATOM 85 SG CYS A 7 44.602 24.250 25.265 1.00 0.00 S ATOM 0 H CYS A 7 44.748 21.342 25.223 1.00 0.00 H new ATOM 0 HA CYS A 7 42.184 22.470 25.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.206 22.850 23.362 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.839 23.899 23.681 1.00 0.00 H new ATOM 90 N VAL A 8 42.510 20.509 22.915 1.00 0.00 N ATOM 91 CA VAL A 8 41.773 19.715 21.911 1.00 0.00 C ATOM 92 C VAL A 8 40.771 18.804 22.617 1.00 0.00 C ATOM 93 O VAL A 8 39.609 18.772 22.234 1.00 0.00 O ATOM 94 CB VAL A 8 42.724 18.923 20.991 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.977 17.945 20.072 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.509 19.874 20.079 1.00 0.00 C ATOM 0 H VAL A 8 43.517 20.345 22.900 1.00 0.00 H new ATOM 0 HA VAL A 8 41.225 20.397 21.261 1.00 0.00 H new ATOM 0 HB VAL A 8 43.384 18.368 21.657 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.694 17.414 19.446 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.423 17.228 20.678 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.283 18.498 19.439 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.174 19.296 19.438 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.814 20.443 19.462 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.098 20.560 20.689 1.00 0.00 H new ATOM 106 N LEU A 9 41.200 18.095 23.675 1.00 0.00 N ATOM 107 CA LEU A 9 40.301 17.231 24.469 1.00 0.00 C ATOM 108 C LEU A 9 39.163 18.055 25.111 1.00 0.00 C ATOM 109 O LEU A 9 38.009 17.625 25.072 1.00 0.00 O ATOM 110 CB LEU A 9 41.107 16.449 25.500 1.00 0.00 C ATOM 111 CG LEU A 9 41.991 15.336 24.891 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.958 14.788 25.939 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.162 14.162 24.360 1.00 0.00 C ATOM 0 H LEU A 9 42.166 18.102 24.003 1.00 0.00 H new ATOM 0 HA LEU A 9 39.823 16.509 23.807 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.742 17.142 26.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.421 16.002 26.220 1.00 0.00 H new ATOM 0 HG LEU A 9 42.533 15.793 24.063 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.572 14.006 25.493 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.599 15.593 26.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.393 14.374 26.774 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.827 13.406 23.942 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.584 13.726 25.175 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.484 14.517 23.584 1.00 0.00 H new ATOM 125 N GLY A 10 39.461 19.258 25.624 1.00 0.00 N ATOM 126 CA GLY A 10 38.466 20.165 26.215 1.00 0.00 C ATOM 127 C GLY A 10 37.406 20.544 25.160 1.00 0.00 C ATOM 128 O GLY A 10 36.211 20.451 25.433 1.00 0.00 O ATOM 0 H GLY A 10 40.410 19.632 25.640 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.987 19.686 27.069 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.957 21.064 26.588 1.00 0.00 H new ATOM 132 N LYS A 11 37.866 20.879 23.946 1.00 0.00 N ATOM 133 CA LYS A 11 36.971 21.192 22.854 1.00 0.00 C ATOM 134 C LYS A 11 36.190 19.948 22.396 1.00 0.00 C ATOM 135 O LYS A 11 34.991 20.073 22.181 1.00 0.00 O ATOM 136 CB LYS A 11 37.756 21.810 21.653 1.00 0.00 C ATOM 137 CG LYS A 11 38.128 23.290 21.885 1.00 0.00 C ATOM 138 CD LYS A 11 36.875 24.171 22.007 1.00 0.00 C ATOM 139 CE LYS A 11 37.188 25.667 21.968 1.00 0.00 C ATOM 140 NZ LYS A 11 35.924 26.441 21.892 1.00 0.00 N ATOM 0 H LYS A 11 38.856 20.937 23.709 1.00 0.00 H new ATOM 0 HA LYS A 11 36.254 21.928 23.218 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.665 21.233 21.483 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.153 21.728 20.749 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.726 23.378 22.792 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.745 23.645 21.060 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.187 23.928 21.197 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.363 23.937 22.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.749 25.954 22.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.817 25.894 21.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.093 27.414 22.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.586 26.458 20.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.206 25.994 22.497 1.00 0.00 H new ATOM 154 N LEU A 12 36.799 18.764 22.412 1.00 0.00 N ATOM 155 CA LEU A 12 36.102 17.511 22.104 1.00 0.00 C ATOM 156 C LEU A 12 34.953 17.298 23.083 1.00 0.00 C ATOM 157 O LEU A 12 33.863 16.939 22.661 1.00 0.00 O ATOM 158 CB LEU A 12 37.122 16.359 22.056 1.00 0.00 C ATOM 159 CG LEU A 12 36.551 15.019 21.552 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.114 15.083 20.085 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.625 13.939 21.683 1.00 0.00 C ATOM 0 H LEU A 12 37.786 18.643 22.638 1.00 0.00 H new ATOM 0 HA LEU A 12 35.640 17.551 21.117 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.951 16.651 21.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.532 16.212 23.055 1.00 0.00 H new ATOM 0 HG LEU A 12 35.674 14.791 22.158 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.720 14.114 19.780 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.341 15.842 19.969 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.970 15.339 19.461 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.229 12.987 21.328 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.494 14.216 21.086 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.919 13.843 22.728 1.00 0.00 H new ATOM 173 N SER A 13 35.157 17.584 24.378 1.00 0.00 N ATOM 174 CA SER A 13 34.111 17.481 25.400 1.00 0.00 C ATOM 175 C SER A 13 33.006 18.508 25.147 1.00 0.00 C ATOM 176 O SER A 13 31.829 18.199 25.321 1.00 0.00 O ATOM 177 CB SER A 13 34.674 17.711 26.823 1.00 0.00 C ATOM 178 OG SER A 13 35.607 16.711 27.170 1.00 0.00 O ATOM 0 H SER A 13 36.057 17.894 24.744 1.00 0.00 H new ATOM 0 HA SER A 13 33.708 16.470 25.335 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.150 18.690 26.875 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.857 17.716 27.544 1.00 0.00 H new ATOM 0 HG SER A 13 36.430 16.838 26.654 1.00 0.00 H new ATOM 184 N GLN A 14 33.363 19.721 24.706 1.00 0.00 N ATOM 185 CA GLN A 14 32.428 20.797 24.348 1.00 0.00 C ATOM 186 C GLN A 14 31.529 20.355 23.188 1.00 0.00 C ATOM 187 O GLN A 14 30.307 20.509 23.255 1.00 0.00 O ATOM 188 CB GLN A 14 33.252 22.078 24.072 1.00 0.00 C ATOM 189 CG GLN A 14 32.460 23.396 24.115 1.00 0.00 C ATOM 190 CD GLN A 14 33.393 24.578 24.400 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.892 25.256 23.505 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.682 24.864 25.657 1.00 0.00 N ATOM 0 H GLN A 14 34.340 19.989 24.585 1.00 0.00 H new ATOM 0 HA GLN A 14 31.742 21.025 25.164 1.00 0.00 H new ATOM 0 HB2 GLN A 14 34.059 22.135 24.803 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.717 21.986 23.091 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.949 23.550 23.165 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.691 23.339 24.885 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.276 24.311 26.412 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.311 25.638 25.872 1.00 0.00 H new ATOM 201 N GLU A 15 32.108 19.765 22.130 1.00 0.00 N ATOM 202 CA GLU A 15 31.352 19.243 20.978 1.00 0.00 C ATOM 203 C GLU A 15 30.531 17.996 21.374 1.00 0.00 C ATOM 204 O GLU A 15 29.390 17.840 20.929 1.00 0.00 O ATOM 205 CB GLU A 15 32.281 18.972 19.790 1.00 0.00 C ATOM 206 CG GLU A 15 33.069 20.189 19.272 1.00 0.00 C ATOM 207 CD GLU A 15 32.192 21.421 19.003 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.201 21.316 18.248 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.426 22.514 19.576 1.00 0.00 O ATOM 0 H GLU A 15 33.116 19.636 22.048 1.00 0.00 H new ATOM 0 HA GLU A 15 30.641 20.005 20.660 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.991 18.197 20.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.685 18.571 18.970 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.836 20.452 20.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.585 19.913 18.352 1.00 0.00 H new ATOM 216 N LEU A 16 31.052 17.123 22.251 1.00 0.00 N ATOM 217 CA LEU A 16 30.342 15.940 22.749 1.00 0.00 C ATOM 218 C LEU A 16 29.094 16.389 23.530 1.00 0.00 C ATOM 219 O LEU A 16 28.010 15.849 23.308 1.00 0.00 O ATOM 220 CB LEU A 16 31.255 15.067 23.623 1.00 0.00 C ATOM 221 CG LEU A 16 32.133 14.101 22.817 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.305 13.600 23.667 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.341 12.873 22.358 1.00 0.00 C ATOM 0 H LEU A 16 31.991 17.223 22.637 1.00 0.00 H new ATOM 0 HA LEU A 16 30.034 15.330 21.900 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.896 15.713 24.223 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.640 14.494 24.317 1.00 0.00 H new ATOM 0 HG LEU A 16 32.493 14.655 21.950 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.916 12.916 23.078 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.913 14.447 23.985 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.922 13.079 24.545 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.994 12.210 21.790 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.955 12.343 23.229 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.510 13.191 21.728 1.00 0.00 H new ATOM 235 N HIS A 17 29.192 17.448 24.352 1.00 0.00 N ATOM 236 CA HIS A 17 28.030 17.978 25.082 1.00 0.00 C ATOM 237 C HIS A 17 26.970 18.474 24.083 1.00 0.00 C ATOM 238 O HIS A 17 25.780 18.252 24.310 1.00 0.00 O ATOM 239 CB HIS A 17 28.481 19.060 26.063 1.00 0.00 C ATOM 240 CG HIS A 17 27.419 19.393 27.085 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.307 20.181 26.880 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.349 18.908 28.366 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.598 20.197 28.021 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.186 19.430 28.955 1.00 0.00 N ATOM 0 H HIS A 17 30.062 17.952 24.526 1.00 0.00 H new ATOM 0 HA HIS A 17 27.564 17.190 25.674 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.383 18.727 26.576 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.743 19.962 25.509 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.060 18.245 28.837 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.682 20.750 28.168 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.853 19.261 29.904 1.00 0.00 H new ATOM 252 N LYS A 18 27.361 19.084 22.952 1.00 0.00 N ATOM 253 CA LYS A 18 26.389 19.523 21.928 1.00 0.00 C ATOM 254 C LYS A 18 25.678 18.292 21.344 1.00 0.00 C ATOM 255 O LYS A 18 24.463 18.338 21.163 1.00 0.00 O ATOM 256 CB LYS A 18 27.056 20.269 20.754 1.00 0.00 C ATOM 257 CG LYS A 18 27.616 21.663 21.070 1.00 0.00 C ATOM 258 CD LYS A 18 28.377 22.123 19.821 1.00 0.00 C ATOM 259 CE LYS A 18 29.062 23.483 19.978 1.00 0.00 C ATOM 260 NZ LYS A 18 30.012 23.687 18.856 1.00 0.00 N ATOM 0 H LYS A 18 28.334 19.285 22.721 1.00 0.00 H new ATOM 0 HA LYS A 18 25.696 20.202 22.424 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.869 19.651 20.373 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.326 20.367 19.951 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.812 22.358 21.312 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.277 21.628 21.936 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.129 21.375 19.570 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.683 22.171 18.982 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.317 24.279 19.988 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.591 23.529 20.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.922 24.025 19.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.156 22.787 18.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.625 24.392 18.197 1.00 0.00 H new ATOM 274 N LEU A 19 26.415 17.215 21.047 1.00 0.00 N ATOM 275 CA LEU A 19 25.879 15.947 20.561 1.00 0.00 C ATOM 276 C LEU A 19 24.890 15.331 21.570 1.00 0.00 C ATOM 277 O LEU A 19 23.905 14.725 21.154 1.00 0.00 O ATOM 278 CB LEU A 19 26.997 14.975 20.170 1.00 0.00 C ATOM 279 CG LEU A 19 27.870 15.412 18.980 1.00 0.00 C ATOM 280 CD1 LEU A 19 29.092 14.499 18.858 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.114 15.357 17.655 1.00 0.00 C ATOM 0 H LEU A 19 27.430 17.206 21.143 1.00 0.00 H new ATOM 0 HA LEU A 19 25.314 16.152 19.652 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.642 14.824 21.035 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.549 14.010 19.934 1.00 0.00 H new ATOM 0 HG LEU A 19 28.167 16.442 19.176 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.702 14.818 18.013 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.682 14.556 19.773 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.764 13.471 18.701 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.773 15.674 16.847 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.778 14.337 17.470 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.250 16.021 17.701 1.00 0.00 H new ATOM 293 N GLN A 20 25.089 15.545 22.878 1.00 0.00 N ATOM 294 CA GLN A 20 24.181 15.060 23.941 1.00 0.00 C ATOM 295 C GLN A 20 22.878 15.877 23.987 1.00 0.00 C ATOM 296 O GLN A 20 21.811 15.298 24.211 1.00 0.00 O ATOM 297 CB GLN A 20 24.860 15.134 25.321 1.00 0.00 C ATOM 298 CG GLN A 20 25.962 14.081 25.546 1.00 0.00 C ATOM 299 CD GLN A 20 26.774 14.363 26.819 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.919 14.787 26.762 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.233 14.139 28.003 1.00 0.00 N ATOM 0 H GLN A 20 25.890 16.064 23.237 1.00 0.00 H new ATOM 0 HA GLN A 20 23.943 14.023 23.703 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.292 16.127 25.447 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.100 15.017 26.093 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.510 13.092 25.616 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.630 14.066 24.685 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.279 13.785 28.069 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.770 14.320 28.851 1.00 0.00 H new ATOM 310 N THR A 21 22.933 17.191 23.739 1.00 0.00 N ATOM 311 CA THR A 21 21.775 18.104 23.783 1.00 0.00 C ATOM 312 C THR A 21 20.977 18.197 22.479 1.00 0.00 C ATOM 313 O THR A 21 19.751 18.227 22.562 1.00 0.00 O ATOM 314 CB THR A 21 22.197 19.531 24.198 1.00 0.00 C ATOM 315 OG1 THR A 21 23.226 20.050 23.382 1.00 0.00 O ATOM 316 CG2 THR A 21 22.705 19.578 25.642 1.00 0.00 C ATOM 0 H THR A 21 23.803 17.664 23.496 1.00 0.00 H new ATOM 0 HA THR A 21 21.119 17.658 24.531 1.00 0.00 H new ATOM 0 HB THR A 21 21.295 20.133 24.088 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.425 19.415 22.662 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.991 20.599 25.894 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.916 19.246 26.316 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.570 18.923 25.745 1.00 0.00 H new ATOM 324 N TYR A 22 21.612 18.212 21.306 1.00 0.00 N ATOM 325 CA TYR A 22 20.925 18.345 19.978 1.00 0.00 C ATOM 326 C TYR A 22 19.696 17.414 19.823 1.00 0.00 C ATOM 327 O TYR A 22 18.648 17.908 19.417 1.00 0.00 O ATOM 328 CB TYR A 22 21.920 18.268 18.816 1.00 0.00 C ATOM 329 CG TYR A 22 21.731 19.386 17.797 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.702 19.306 16.841 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.574 20.516 17.822 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.519 20.343 15.906 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.390 21.561 16.891 1.00 0.00 C ATOM 334 CZ TYR A 22 21.359 21.475 15.930 1.00 0.00 C ATOM 335 OH TYR A 22 21.160 22.469 15.029 1.00 0.00 O ATOM 0 H TYR A 22 22.626 18.133 21.228 1.00 0.00 H new ATOM 0 HA TYR A 22 20.499 19.348 19.943 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.935 18.311 19.210 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.813 17.306 18.316 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.050 18.446 16.824 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.363 20.582 18.556 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.733 20.271 15.169 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.037 22.425 16.914 1.00 0.00 H new ATOM 0 HH TYR A 22 21.819 23.180 15.175 1.00 0.00 H new ATOM 345 N PRO A 23 19.773 16.110 20.152 1.00 0.00 N ATOM 346 CA PRO A 23 18.667 15.154 20.020 1.00 0.00 C ATOM 347 C PRO A 23 17.369 15.542 20.810 1.00 0.00 C ATOM 348 O PRO A 23 16.349 14.889 20.631 1.00 0.00 O ATOM 349 CB PRO A 23 19.196 13.827 20.551 1.00 0.00 C ATOM 350 CG PRO A 23 20.702 13.928 20.315 1.00 0.00 C ATOM 351 CD PRO A 23 20.967 15.395 20.584 1.00 0.00 C ATOM 0 HA PRO A 23 18.364 15.123 18.973 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.963 13.695 21.607 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.762 12.980 20.020 1.00 0.00 H new ATOM 0 HG2 PRO A 23 21.265 13.282 20.989 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.975 13.644 19.299 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.162 15.568 21.642 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.845 15.738 20.038 1.00 0.00 H new ATOM 359 N ARG A 24 17.415 16.556 21.675 1.00 0.00 N ATOM 360 CA ARG A 24 16.254 17.083 22.443 1.00 0.00 C ATOM 361 C ARG A 24 16.059 18.599 22.314 1.00 0.00 C ATOM 362 O ARG A 24 14.939 19.070 22.407 1.00 0.00 O ATOM 363 CB ARG A 24 16.339 16.636 23.909 1.00 0.00 C ATOM 364 CG ARG A 24 14.943 16.570 24.558 1.00 0.00 C ATOM 365 CD ARG A 24 14.997 16.188 26.043 1.00 0.00 C ATOM 366 NE ARG A 24 13.658 15.796 26.544 1.00 0.00 N ATOM 367 CZ ARG A 24 13.231 14.582 26.850 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.994 13.531 26.770 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.004 14.412 27.243 1.00 0.00 N ATOM 0 H ARG A 24 18.280 17.057 21.876 1.00 0.00 H new ATOM 0 HA ARG A 24 15.360 16.650 21.995 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.815 15.657 23.966 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.969 17.329 24.467 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.452 17.538 24.454 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.332 15.844 24.022 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.697 15.364 26.184 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.374 17.029 26.624 1.00 0.00 H new ATOM 0 HE ARG A 24 12.986 16.553 26.668 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.962 13.626 26.462 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.624 12.613 27.016 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.376 15.212 27.314 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.669 13.478 27.480 1.00 0.00 H new ATOM 383 N THR A 25 17.117 19.368 22.075 1.00 0.00 N ATOM 384 CA THR A 25 17.055 20.833 21.896 1.00 0.00 C ATOM 385 C THR A 25 17.919 21.284 20.705 1.00 0.00 C ATOM 386 O THR A 25 19.145 21.236 20.736 1.00 0.00 O ATOM 387 CB THR A 25 17.340 21.612 23.195 1.00 0.00 C ATOM 388 OG1 THR A 25 17.125 22.990 23.003 1.00 0.00 O ATOM 389 CG2 THR A 25 18.736 21.437 23.792 1.00 0.00 C ATOM 0 H THR A 25 18.063 18.994 21.997 1.00 0.00 H new ATOM 0 HA THR A 25 16.024 21.086 21.647 1.00 0.00 H new ATOM 0 HB THR A 25 16.641 21.176 23.909 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.309 23.469 23.838 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.820 22.031 24.702 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.901 20.386 24.029 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.484 21.769 23.072 1.00 0.00 H new ATOM 397 N ASN A 26 17.247 21.708 19.634 1.00 0.00 N ATOM 398 CA ASN A 26 17.833 22.235 18.390 1.00 0.00 C ATOM 399 C ASN A 26 17.571 23.737 18.210 1.00 0.00 C ATOM 400 O ASN A 26 18.367 24.473 17.634 1.00 0.00 O ATOM 401 CB ASN A 26 17.295 21.402 17.205 1.00 0.00 C ATOM 402 CG ASN A 26 15.771 21.290 17.175 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.032 22.262 17.241 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.237 20.090 17.155 1.00 0.00 N ATOM 0 H ASN A 26 16.228 21.695 19.604 1.00 0.00 H new ATOM 0 HA ASN A 26 18.918 22.139 18.437 1.00 0.00 H new ATOM 0 HB2 ASN A 26 17.636 21.851 16.272 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.723 20.401 17.252 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.223 19.982 17.194 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.836 19.266 17.100 1.00 0.00 H new ATOM 411 N THR A 27 16.461 24.228 18.765 1.00 0.00 N ATOM 412 CA THR A 27 15.970 25.621 18.725 1.00 0.00 C ATOM 413 C THR A 27 15.738 26.100 20.163 1.00 0.00 C ATOM 414 O THR A 27 14.989 25.492 20.926 1.00 0.00 O ATOM 415 CB THR A 27 14.716 25.724 17.873 1.00 0.00 C ATOM 416 OG1 THR A 27 13.833 24.641 18.088 1.00 0.00 O ATOM 417 CG2 THR A 27 15.040 25.725 16.373 1.00 0.00 C ATOM 0 H THR A 27 15.831 23.625 19.294 1.00 0.00 H new ATOM 0 HA THR A 27 16.712 26.269 18.259 1.00 0.00 H new ATOM 0 HB THR A 27 14.251 26.664 18.172 1.00 0.00 H new ATOM 0 HG1 THR A 27 14.230 23.819 17.731 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.115 25.800 15.801 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.681 26.575 16.140 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.554 24.800 16.111 1.00 0.00 H new ATOM 425 N GLY A 28 16.446 27.164 20.563 1.00 0.00 N ATOM 426 CA GLY A 28 16.357 27.733 21.910 1.00 0.00 C ATOM 427 C GLY A 28 17.392 28.835 22.154 1.00 0.00 C ATOM 428 O GLY A 28 17.043 30.008 22.062 1.00 0.00 O ATOM 0 H GLY A 28 17.101 27.656 19.955 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.357 28.139 22.064 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.496 26.940 22.645 1.00 0.00 H new ATOM 432 N SER A 29 18.634 28.471 22.462 1.00 0.00 N ATOM 433 CA SER A 29 19.717 29.422 22.725 1.00 0.00 C ATOM 434 C SER A 29 20.521 29.746 21.456 1.00 0.00 C ATOM 435 O SER A 29 21.262 28.901 20.951 1.00 0.00 O ATOM 436 CB SER A 29 20.659 28.895 23.821 1.00 0.00 C ATOM 437 OG SER A 29 19.962 28.820 25.052 1.00 0.00 O ATOM 0 H SER A 29 18.923 27.496 22.538 1.00 0.00 H new ATOM 0 HA SER A 29 19.249 30.344 23.071 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.038 27.911 23.546 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.522 29.553 23.920 1.00 0.00 H new ATOM 0 HG SER A 29 20.563 28.482 25.748 1.00 0.00 H new ATOM 443 N GLY A 30 20.361 30.965 20.942 1.00 0.00 N ATOM 444 CA GLY A 30 21.012 31.494 19.741 1.00 0.00 C ATOM 445 C GLY A 30 21.187 33.019 19.858 1.00 0.00 C ATOM 446 O GLY A 30 20.882 33.604 20.903 1.00 0.00 O ATOM 0 H GLY A 30 19.740 31.648 21.375 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.984 31.019 19.606 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.415 31.256 18.860 1.00 0.00 H new ATOM 450 N THR A 31 21.671 33.684 18.796 1.00 0.00 N ATOM 451 CA THR A 31 21.842 35.159 18.780 1.00 0.00 C ATOM 452 C THR A 31 20.488 35.874 18.974 1.00 0.00 C ATOM 453 O THR A 31 19.601 35.735 18.124 1.00 0.00 O ATOM 454 CB THR A 31 22.610 35.650 17.556 1.00 0.00 C ATOM 455 OG1 THR A 31 22.901 37.017 17.729 1.00 0.00 O ATOM 456 CG2 THR A 31 21.917 35.494 16.202 1.00 0.00 C ATOM 0 H THR A 31 21.954 33.227 17.929 1.00 0.00 H new ATOM 0 HA THR A 31 22.468 35.426 19.632 1.00 0.00 H new ATOM 0 HB THR A 31 23.490 35.008 17.510 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.396 37.347 16.951 1.00 0.00 H new ATOM 0 HG21 THR A 31 22.565 35.880 15.415 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.711 34.440 16.018 1.00 0.00 H new ATOM 0 HG23 THR A 31 20.980 36.051 16.206 1.00 0.00 H new ATOM 464 N PRO A 32 20.265 36.603 20.097 1.00 0.00 N ATOM 465 CA PRO A 32 18.998 37.310 20.364 1.00 0.00 C ATOM 466 C PRO A 32 18.529 38.249 19.251 1.00 0.00 C ATOM 467 O PRO A 32 17.388 38.175 18.804 1.00 0.00 O ATOM 468 CB PRO A 32 19.184 38.044 21.701 1.00 0.00 C ATOM 469 CG PRO A 32 20.301 37.254 22.385 1.00 0.00 C ATOM 470 CD PRO A 32 21.185 36.821 21.218 1.00 0.00 C ATOM 0 HA PRO A 32 18.192 36.577 20.410 1.00 0.00 H new ATOM 0 HB2 PRO A 32 19.463 39.087 21.552 1.00 0.00 H new ATOM 0 HB3 PRO A 32 18.268 38.040 22.293 1.00 0.00 H new ATOM 0 HG2 PRO A 32 20.849 37.868 23.100 1.00 0.00 H new ATOM 0 HG3 PRO A 32 19.911 36.397 22.934 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.923 37.586 20.978 1.00 0.00 H new ATOM 0 HD3 PRO A 32 21.736 35.911 21.458 1.00 0.00 H new HETATM 478 N NH2 A 33 19.398 39.129 18.779 1.00 0.00 N TER 481 NH2 A 33