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= 0.526 K(o=1.4,f=-4!) USER MOD Set 1.2: A 27 THR OG1 : rot -62:sc= 0.89 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.786 X(o=1.5,f=1.3) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.0318 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.665 USER MOD Single : A 1 CYS N :NH3+ 138:sc= 0.0895 (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 K(o=0,f=-0.68) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0.787 (180deg=-0.266!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -69:sc= 0.0975 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 13:sc= 0.733 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.239 29.485 24.922 1.00 0.00 N ATOM 2 CA CYS A 1 42.073 28.274 25.031 1.00 0.00 C ATOM 3 C CYS A 1 43.360 28.640 25.767 1.00 0.00 C ATOM 4 O CYS A 1 43.841 29.749 25.561 1.00 0.00 O ATOM 5 CB CYS A 1 42.373 27.675 23.637 1.00 0.00 C ATOM 6 SG CYS A 1 43.638 26.375 23.607 1.00 0.00 S ATOM 0 H1 CYS A 1 40.818 29.533 23.972 1.00 0.00 H new ATOM 0 H2 CYS A 1 40.482 29.450 25.634 1.00 0.00 H new ATOM 0 H3 CYS A 1 41.827 30.327 25.083 1.00 0.00 H new ATOM 0 HA CYS A 1 41.537 27.508 25.592 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.448 27.268 23.228 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.688 28.481 22.974 1.00 0.00 H new ATOM 11 N SER A 2 43.911 27.729 26.588 1.00 0.00 N ATOM 12 CA SER A 2 45.126 27.980 27.391 1.00 0.00 C ATOM 13 C SER A 2 46.215 26.889 27.295 1.00 0.00 C ATOM 14 O SER A 2 47.390 27.194 27.451 1.00 0.00 O ATOM 15 CB SER A 2 44.736 28.202 28.850 1.00 0.00 C ATOM 16 OG SER A 2 43.606 29.063 28.935 1.00 0.00 O ATOM 0 H SER A 2 43.526 26.793 26.715 1.00 0.00 H new ATOM 0 HA SER A 2 45.581 28.873 26.963 1.00 0.00 H new ATOM 0 HB2 SER A 2 44.509 27.246 29.322 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.574 28.636 29.395 1.00 0.00 H new ATOM 0 HG SER A 2 43.366 29.195 29.876 1.00 0.00 H new ATOM 22 N ASN A 3 45.849 25.637 27.003 1.00 0.00 N ATOM 23 CA ASN A 3 46.773 24.492 26.825 1.00 0.00 C ATOM 24 C ASN A 3 46.246 23.594 25.694 1.00 0.00 C ATOM 25 O ASN A 3 45.201 22.978 25.862 1.00 0.00 O ATOM 26 CB ASN A 3 46.931 23.704 28.131 1.00 0.00 C ATOM 27 CG ASN A 3 47.812 22.488 27.879 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.823 22.569 27.207 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.431 21.320 28.331 1.00 0.00 N ATOM 0 H ASN A 3 44.871 25.375 26.878 1.00 0.00 H new ATOM 0 HA ASN A 3 47.761 24.865 26.555 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.375 24.336 28.900 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.955 23.390 28.501 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.980 20.487 28.119 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.585 21.243 28.895 1.00 0.00 H new ATOM 36 N LEU A 4 46.942 23.541 24.555 1.00 0.00 N ATOM 37 CA LEU A 4 46.573 22.778 23.359 1.00 0.00 C ATOM 38 C LEU A 4 45.982 21.386 23.597 1.00 0.00 C ATOM 39 O LEU A 4 44.857 21.146 23.171 1.00 0.00 O ATOM 40 CB LEU A 4 47.741 22.757 22.359 1.00 0.00 C ATOM 41 CG LEU A 4 48.062 24.130 21.726 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.378 24.063 20.955 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.969 24.590 20.756 1.00 0.00 C ATOM 0 H LEU A 4 47.817 24.051 24.436 1.00 0.00 H new ATOM 0 HA LEU A 4 45.732 23.320 22.927 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.632 22.387 22.867 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.510 22.048 21.564 1.00 0.00 H new ATOM 0 HG LEU A 4 48.129 24.843 22.548 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.592 25.037 20.514 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.184 23.787 21.635 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.299 23.317 20.165 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.239 25.559 20.337 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.867 23.862 19.951 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.022 24.676 21.289 1.00 0.00 H new ATOM 55 N SER A 5 46.694 20.478 24.275 1.00 0.00 N ATOM 56 CA SER A 5 46.165 19.109 24.551 1.00 0.00 C ATOM 57 C SER A 5 44.815 19.144 25.279 1.00 0.00 C ATOM 58 O SER A 5 43.862 18.513 24.848 1.00 0.00 O ATOM 59 CB SER A 5 47.193 18.263 25.307 1.00 0.00 C ATOM 60 OG SER A 5 47.662 18.891 26.489 1.00 0.00 O ATOM 0 H SER A 5 47.629 20.650 24.645 1.00 0.00 H new ATOM 0 HA SER A 5 45.986 18.633 23.587 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.747 17.302 25.564 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.039 18.056 24.651 1.00 0.00 H new ATOM 0 HG SER A 5 48.313 18.308 26.933 1.00 0.00 H new ATOM 66 N THR A 6 44.706 19.939 26.356 1.00 0.00 N ATOM 67 CA THR A 6 43.456 20.080 27.114 1.00 0.00 C ATOM 68 C THR A 6 42.381 20.769 26.245 1.00 0.00 C ATOM 69 O THR A 6 41.203 20.459 26.384 1.00 0.00 O ATOM 70 CB THR A 6 43.657 20.858 28.432 1.00 0.00 C ATOM 71 OG1 THR A 6 44.848 20.436 29.082 1.00 0.00 O ATOM 72 CG2 THR A 6 42.514 20.639 29.429 1.00 0.00 C ATOM 0 H THR A 6 45.477 20.498 26.722 1.00 0.00 H new ATOM 0 HA THR A 6 43.121 19.077 27.378 1.00 0.00 H new ATOM 0 HB THR A 6 43.699 21.910 28.149 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.962 20.940 29.915 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.709 21.210 30.337 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.576 20.972 28.985 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.444 19.579 29.675 1.00 0.00 H new ATOM 80 N CYS A 7 42.773 21.677 25.349 1.00 0.00 N ATOM 81 CA CYS A 7 41.845 22.357 24.432 1.00 0.00 C ATOM 82 C CYS A 7 41.231 21.368 23.454 1.00 0.00 C ATOM 83 O CYS A 7 40.052 21.494 23.156 1.00 0.00 O ATOM 84 CB CYS A 7 42.507 23.552 23.734 1.00 0.00 C ATOM 85 SG CYS A 7 42.929 24.917 24.840 1.00 0.00 S ATOM 0 H CYS A 7 43.745 21.965 25.236 1.00 0.00 H new ATOM 0 HA CYS A 7 41.027 22.771 25.022 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.414 23.210 23.235 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.837 23.922 22.958 1.00 0.00 H new ATOM 90 N VAL A 8 41.979 20.352 22.960 1.00 0.00 N ATOM 91 CA VAL A 8 41.434 19.321 22.052 1.00 0.00 C ATOM 92 C VAL A 8 40.325 18.581 22.805 1.00 0.00 C ATOM 93 O VAL A 8 39.226 18.420 22.276 1.00 0.00 O ATOM 94 CB VAL A 8 42.511 18.348 21.528 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.901 17.199 20.713 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.493 19.084 20.606 1.00 0.00 C ATOM 0 H VAL A 8 42.967 20.227 23.179 1.00 0.00 H new ATOM 0 HA VAL A 8 41.036 19.805 21.160 1.00 0.00 H new ATOM 0 HB VAL A 8 43.016 17.947 22.407 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.695 16.539 20.364 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.210 16.635 21.340 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.364 17.606 19.856 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.247 18.384 20.244 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.951 19.504 19.758 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.979 19.887 21.160 1.00 0.00 H new ATOM 106 N LEU A 9 40.588 18.185 24.065 1.00 0.00 N ATOM 107 CA LEU A 9 39.591 17.523 24.911 1.00 0.00 C ATOM 108 C LEU A 9 38.398 18.462 25.144 1.00 0.00 C ATOM 109 O LEU A 9 37.249 18.029 25.079 1.00 0.00 O ATOM 110 CB LEU A 9 40.214 17.102 26.259 1.00 0.00 C ATOM 111 CG LEU A 9 41.279 15.997 26.160 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.944 15.804 27.524 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.677 14.657 25.731 1.00 0.00 C ATOM 0 H LEU A 9 41.493 18.316 24.518 1.00 0.00 H new ATOM 0 HA LEU A 9 39.242 16.625 24.402 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.663 17.979 26.725 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.418 16.761 26.921 1.00 0.00 H new ATOM 0 HG LEU A 9 42.003 16.312 25.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.699 15.021 27.453 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.416 16.736 27.834 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.191 15.517 28.258 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.465 13.906 25.674 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.929 14.344 26.460 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.208 14.765 24.753 1.00 0.00 H new ATOM 125 N GLY A 10 38.645 19.775 25.288 1.00 0.00 N ATOM 126 CA GLY A 10 37.628 20.812 25.429 1.00 0.00 C ATOM 127 C GLY A 10 36.705 20.866 24.217 1.00 0.00 C ATOM 128 O GLY A 10 35.488 20.872 24.387 1.00 0.00 O ATOM 0 H GLY A 10 39.594 20.149 25.309 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.039 20.624 26.327 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.111 21.780 25.562 1.00 0.00 H new ATOM 132 N LYS A 11 37.258 20.862 22.985 1.00 0.00 N ATOM 133 CA LYS A 11 36.496 20.854 21.730 1.00 0.00 C ATOM 134 C LYS A 11 35.626 19.597 21.678 1.00 0.00 C ATOM 135 O LYS A 11 34.429 19.690 21.423 1.00 0.00 O ATOM 136 CB LYS A 11 37.424 20.891 20.497 1.00 0.00 C ATOM 137 CG LYS A 11 38.273 22.161 20.344 1.00 0.00 C ATOM 138 CD LYS A 11 37.519 23.400 19.834 1.00 0.00 C ATOM 139 CE LYS A 11 38.578 24.496 19.676 1.00 0.00 C ATOM 140 NZ LYS A 11 38.062 25.727 19.041 1.00 0.00 N ATOM 0 H LYS A 11 38.267 20.864 22.839 1.00 0.00 H new ATOM 0 HA LYS A 11 35.874 21.748 21.705 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.093 20.032 20.542 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.814 20.773 19.602 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.717 22.399 21.310 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.094 21.949 19.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.025 23.194 18.885 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.744 23.703 20.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.981 24.745 20.658 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.405 24.108 19.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.828 26.426 18.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.702 25.503 18.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.292 26.120 19.620 1.00 0.00 H new ATOM 154 N LEU A 12 36.206 18.421 21.973 1.00 0.00 N ATOM 155 CA LEU A 12 35.475 17.146 22.021 1.00 0.00 C ATOM 156 C LEU A 12 34.311 17.238 23.014 1.00 0.00 C ATOM 157 O LEU A 12 33.185 16.888 22.658 1.00 0.00 O ATOM 158 CB LEU A 12 36.444 15.992 22.319 1.00 0.00 C ATOM 159 CG LEU A 12 37.451 15.707 21.190 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.574 14.800 21.698 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.797 15.016 19.991 1.00 0.00 C ATOM 0 H LEU A 12 37.199 18.329 22.186 1.00 0.00 H new ATOM 0 HA LEU A 12 35.032 16.935 21.048 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.994 16.221 23.232 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.866 15.088 22.512 1.00 0.00 H new ATOM 0 HG LEU A 12 37.842 16.674 20.873 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.279 14.606 20.890 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.093 15.290 22.522 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.151 13.857 22.044 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.547 14.836 19.221 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.368 14.066 20.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.010 15.654 19.588 1.00 0.00 H new ATOM 173 N SER A 13 34.528 17.787 24.219 1.00 0.00 N ATOM 174 CA SER A 13 33.485 17.981 25.231 1.00 0.00 C ATOM 175 C SER A 13 32.402 18.942 24.731 1.00 0.00 C ATOM 176 O SER A 13 31.230 18.734 25.046 1.00 0.00 O ATOM 177 CB SER A 13 34.067 18.492 26.554 1.00 0.00 C ATOM 178 OG SER A 13 34.746 17.438 27.208 1.00 0.00 O ATOM 0 H SER A 13 35.447 18.112 24.519 1.00 0.00 H new ATOM 0 HA SER A 13 33.033 17.006 25.412 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.752 19.319 26.367 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.270 18.876 27.190 1.00 0.00 H new ATOM 0 HG SER A 13 35.120 17.764 28.053 1.00 0.00 H new ATOM 184 N GLN A 14 32.741 19.989 23.958 1.00 0.00 N ATOM 185 CA GLN A 14 31.772 20.927 23.387 1.00 0.00 C ATOM 186 C GLN A 14 30.901 20.203 22.352 1.00 0.00 C ATOM 187 O GLN A 14 29.677 20.320 22.392 1.00 0.00 O ATOM 188 CB GLN A 14 32.469 22.155 22.785 1.00 0.00 C ATOM 189 CG GLN A 14 32.992 23.105 23.874 1.00 0.00 C ATOM 190 CD GLN A 14 33.729 24.320 23.311 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.693 24.235 22.568 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.315 25.516 23.662 1.00 0.00 N ATOM 0 H GLN A 14 33.707 20.206 23.713 1.00 0.00 H new ATOM 0 HA GLN A 14 31.126 21.295 24.184 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.298 21.831 22.157 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.771 22.690 22.141 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.154 23.446 24.482 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.663 22.556 24.535 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.511 25.616 24.282 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.797 26.345 23.314 1.00 0.00 H new ATOM 201 N GLU A 15 31.494 19.406 21.451 1.00 0.00 N ATOM 202 CA GLU A 15 30.736 18.612 20.474 1.00 0.00 C ATOM 203 C GLU A 15 29.879 17.531 21.178 1.00 0.00 C ATOM 204 O GLU A 15 28.749 17.275 20.748 1.00 0.00 O ATOM 205 CB GLU A 15 31.643 18.039 19.375 1.00 0.00 C ATOM 206 CG GLU A 15 32.426 19.104 18.581 1.00 0.00 C ATOM 207 CD GLU A 15 31.552 20.280 18.117 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.699 20.098 17.220 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.667 21.401 18.662 1.00 0.00 O ATOM 0 H GLU A 15 32.505 19.294 21.379 1.00 0.00 H new ATOM 0 HA GLU A 15 30.040 19.280 19.966 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.352 17.347 19.829 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.033 17.461 18.681 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.237 19.486 19.201 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.884 18.635 17.710 1.00 0.00 H new ATOM 216 N LEU A 16 30.358 16.960 22.295 1.00 0.00 N ATOM 217 CA LEU A 16 29.614 15.980 23.084 1.00 0.00 C ATOM 218 C LEU A 16 28.408 16.689 23.713 1.00 0.00 C ATOM 219 O LEU A 16 27.312 16.132 23.750 1.00 0.00 O ATOM 220 CB LEU A 16 30.514 15.323 24.149 1.00 0.00 C ATOM 221 CG LEU A 16 31.446 14.228 23.586 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.515 13.874 24.622 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.678 12.946 23.252 1.00 0.00 C ATOM 0 H LEU A 16 31.281 17.171 22.674 1.00 0.00 H new ATOM 0 HA LEU A 16 29.263 15.172 22.442 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.120 16.094 24.625 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.885 14.888 24.925 1.00 0.00 H new ATOM 0 HG LEU A 16 31.895 14.625 22.676 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.170 13.101 24.220 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.103 14.762 24.856 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.035 13.507 25.529 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.369 12.200 22.859 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.203 12.561 24.154 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.915 13.163 22.505 1.00 0.00 H new ATOM 235 N HIS A 17 28.585 17.921 24.202 1.00 0.00 N ATOM 236 CA HIS A 17 27.509 18.721 24.801 1.00 0.00 C ATOM 237 C HIS A 17 26.454 18.949 23.702 1.00 0.00 C ATOM 238 O HIS A 17 25.271 18.765 23.961 1.00 0.00 O ATOM 239 CB HIS A 17 28.081 20.039 25.351 1.00 0.00 C ATOM 240 CG HIS A 17 27.119 20.829 26.213 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.028 21.550 25.769 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.236 21.043 27.559 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.510 22.193 26.830 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.216 21.915 27.938 1.00 0.00 N ATOM 0 H HIS A 17 29.487 18.396 24.193 1.00 0.00 H new ATOM 0 HA HIS A 17 27.045 18.212 25.646 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.974 19.817 25.935 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.394 20.662 24.513 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.983 20.614 28.210 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.647 22.842 26.796 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.040 22.273 28.877 1.00 0.00 H new ATOM 252 N LYS A 18 26.869 19.311 22.472 1.00 0.00 N ATOM 253 CA LYS A 18 25.943 19.507 21.324 1.00 0.00 C ATOM 254 C LYS A 18 25.197 18.189 21.053 1.00 0.00 C ATOM 255 O LYS A 18 23.979 18.224 20.940 1.00 0.00 O ATOM 256 CB LYS A 18 26.669 19.917 20.032 1.00 0.00 C ATOM 257 CG LYS A 18 27.293 21.316 19.991 1.00 0.00 C ATOM 258 CD LYS A 18 27.881 21.515 18.582 1.00 0.00 C ATOM 259 CE LYS A 18 28.838 22.706 18.494 1.00 0.00 C ATOM 260 NZ LYS A 18 29.617 22.632 17.236 1.00 0.00 N ATOM 0 H LYS A 18 27.848 19.477 22.240 1.00 0.00 H new ATOM 0 HA LYS A 18 25.262 20.313 21.597 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.459 19.190 19.843 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.960 19.839 19.207 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.543 22.077 20.205 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.071 21.412 20.749 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.409 20.609 18.284 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.067 21.658 17.872 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.276 23.639 18.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.512 22.707 19.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.522 23.131 17.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.800 21.636 16.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.077 23.077 16.467 1.00 0.00 H new ATOM 274 N LEU A 19 25.907 17.053 20.965 1.00 0.00 N ATOM 275 CA LEU A 19 25.353 15.715 20.744 1.00 0.00 C ATOM 276 C LEU A 19 24.249 15.351 21.762 1.00 0.00 C ATOM 277 O LEU A 19 23.257 14.723 21.390 1.00 0.00 O ATOM 278 CB LEU A 19 26.474 14.669 20.727 1.00 0.00 C ATOM 279 CG LEU A 19 27.183 14.497 19.373 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.510 13.766 19.566 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.333 13.664 18.408 1.00 0.00 C ATOM 0 H LEU A 19 26.923 17.045 21.050 1.00 0.00 H new ATOM 0 HA LEU A 19 24.870 15.720 19.767 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.217 14.942 21.477 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.057 13.707 21.027 1.00 0.00 H new ATOM 0 HG LEU A 19 27.344 15.493 18.961 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.005 13.649 18.602 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.149 14.343 20.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.324 12.784 20.000 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.858 13.558 17.459 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.157 12.678 18.837 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.378 14.163 18.241 1.00 0.00 H new ATOM 293 N GLN A 20 24.409 15.766 23.021 1.00 0.00 N ATOM 294 CA GLN A 20 23.443 15.500 24.076 1.00 0.00 C ATOM 295 C GLN A 20 22.258 16.471 24.030 1.00 0.00 C ATOM 296 O GLN A 20 21.125 16.068 24.284 1.00 0.00 O ATOM 297 CB GLN A 20 24.152 15.511 25.437 1.00 0.00 C ATOM 298 CG GLN A 20 23.247 14.988 26.567 1.00 0.00 C ATOM 299 CD GLN A 20 24.061 14.603 27.802 1.00 0.00 C ATOM 300 OE1 GLN A 20 24.846 13.663 27.777 1.00 0.00 O ATOM 301 NE2 GLN A 20 23.879 15.260 28.932 1.00 0.00 N ATOM 0 H GLN A 20 25.220 16.299 23.334 1.00 0.00 H new ATOM 0 HA GLN A 20 23.018 14.509 23.917 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.052 14.898 25.381 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.472 16.527 25.670 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.518 15.753 26.834 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.686 14.122 26.215 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.228 16.045 28.967 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.389 14.983 29.771 1.00 0.00 H new ATOM 310 N THR A 21 22.466 17.753 23.679 1.00 0.00 N ATOM 311 CA THR A 21 21.380 18.769 23.637 1.00 0.00 C ATOM 312 C THR A 21 20.600 18.821 22.322 1.00 0.00 C ATOM 313 O THR A 21 19.380 18.949 22.349 1.00 0.00 O ATOM 314 CB THR A 21 21.867 20.177 23.974 1.00 0.00 C ATOM 315 OG1 THR A 21 22.862 20.655 23.086 1.00 0.00 O ATOM 316 CG2 THR A 21 22.433 20.277 25.393 1.00 0.00 C ATOM 0 H THR A 21 23.381 18.119 23.417 1.00 0.00 H new ATOM 0 HA THR A 21 20.696 18.423 24.412 1.00 0.00 H new ATOM 0 HB THR A 21 20.973 20.793 23.880 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.691 20.150 23.221 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.765 21.298 25.581 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.660 20.008 26.113 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.278 19.596 25.497 1.00 0.00 H new ATOM 324 N TYR A 22 21.273 18.764 21.172 1.00 0.00 N ATOM 325 CA TYR A 22 20.705 18.854 19.817 1.00 0.00 C ATOM 326 C TYR A 22 19.456 17.954 19.582 1.00 0.00 C ATOM 327 O TYR A 22 18.466 18.499 19.089 1.00 0.00 O ATOM 328 CB TYR A 22 21.818 18.641 18.780 1.00 0.00 C ATOM 329 CG TYR A 22 21.445 18.844 17.322 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.167 20.139 16.836 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.483 17.755 16.427 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.945 20.344 15.460 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.272 17.958 15.050 1.00 0.00 C ATOM 334 CZ TYR A 22 21.015 19.256 14.563 1.00 0.00 C ATOM 335 OH TYR A 22 20.885 19.462 13.227 1.00 0.00 O ATOM 0 H TYR A 22 22.286 18.647 21.155 1.00 0.00 H new ATOM 0 HA TYR A 22 20.306 19.861 19.695 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.638 19.318 19.018 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.199 17.626 18.895 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.124 20.974 17.520 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.675 16.760 16.800 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.721 21.334 15.091 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.307 17.121 14.368 1.00 0.00 H new ATOM 0 HH TYR A 22 20.959 18.606 12.755 1.00 0.00 H new ATOM 345 N PRO A 23 19.415 16.664 19.998 1.00 0.00 N ATOM 346 CA PRO A 23 18.237 15.808 19.841 1.00 0.00 C ATOM 347 C PRO A 23 16.985 16.271 20.610 1.00 0.00 C ATOM 348 O PRO A 23 15.922 15.677 20.452 1.00 0.00 O ATOM 349 CB PRO A 23 18.660 14.422 20.346 1.00 0.00 C ATOM 350 CG PRO A 23 20.182 14.430 20.234 1.00 0.00 C ATOM 351 CD PRO A 23 20.513 15.885 20.549 1.00 0.00 C ATOM 0 HA PRO A 23 17.938 15.828 18.793 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.337 14.257 21.374 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.221 13.627 19.743 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.647 13.743 20.941 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.520 14.140 19.239 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.605 16.042 21.624 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.463 16.176 20.102 1.00 0.00 H new ATOM 359 N ARG A 24 17.089 17.302 21.464 1.00 0.00 N ATOM 360 CA ARG A 24 15.988 17.857 22.278 1.00 0.00 C ATOM 361 C ARG A 24 15.848 19.384 22.179 1.00 0.00 C ATOM 362 O ARG A 24 14.767 19.906 22.411 1.00 0.00 O ATOM 363 CB ARG A 24 16.178 17.382 23.728 1.00 0.00 C ATOM 364 CG ARG A 24 14.878 17.376 24.544 1.00 0.00 C ATOM 365 CD ARG A 24 15.139 16.824 25.955 1.00 0.00 C ATOM 366 NE ARG A 24 13.895 16.628 26.733 1.00 0.00 N ATOM 367 CZ ARG A 24 13.251 15.490 26.963 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.587 14.361 26.398 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.240 15.454 27.786 1.00 0.00 N ATOM 0 H ARG A 24 17.971 17.791 21.614 1.00 0.00 H new ATOM 0 HA ARG A 24 15.045 17.482 21.881 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.598 16.376 23.721 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.905 18.027 24.221 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.477 18.387 24.610 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.127 16.767 24.041 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.667 15.873 25.877 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.794 17.509 26.493 1.00 0.00 H new ATOM 0 HE ARG A 24 13.483 17.467 27.141 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.374 14.329 25.750 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.063 13.511 26.605 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.937 16.305 28.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.752 14.575 27.956 1.00 0.00 H new ATOM 383 N THR A 25 16.911 20.112 21.832 1.00 0.00 N ATOM 384 CA THR A 25 16.931 21.570 21.661 1.00 0.00 C ATOM 385 C THR A 25 18.023 22.028 20.679 1.00 0.00 C ATOM 386 O THR A 25 19.226 21.888 20.922 1.00 0.00 O ATOM 387 CB THR A 25 17.016 22.295 23.014 1.00 0.00 C ATOM 388 OG1 THR A 25 16.945 23.682 22.799 1.00 0.00 O ATOM 389 CG2 THR A 25 18.264 22.029 23.864 1.00 0.00 C ATOM 0 H THR A 25 17.821 19.686 21.655 1.00 0.00 H new ATOM 0 HA THR A 25 15.981 21.853 21.208 1.00 0.00 H new ATOM 0 HB THR A 25 16.178 21.890 23.581 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.997 24.149 23.659 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.201 22.599 24.791 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.327 20.966 24.095 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.153 22.333 23.311 1.00 0.00 H new ATOM 397 N ASN A 26 17.585 22.559 19.533 1.00 0.00 N ATOM 398 CA ASN A 26 18.436 23.103 18.465 1.00 0.00 C ATOM 399 C ASN A 26 18.445 24.651 18.436 1.00 0.00 C ATOM 400 O ASN A 26 19.347 25.258 17.860 1.00 0.00 O ATOM 401 CB ASN A 26 17.983 22.496 17.117 1.00 0.00 C ATOM 402 CG ASN A 26 16.518 22.746 16.781 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.957 23.795 17.058 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.837 21.774 16.223 1.00 0.00 N ATOM 0 H ASN A 26 16.591 22.625 19.314 1.00 0.00 H new ATOM 0 HA ASN A 26 19.470 22.820 18.661 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.602 22.907 16.320 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.161 21.421 17.137 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.844 21.896 16.023 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.300 20.896 15.989 1.00 0.00 H new ATOM 411 N THR A 27 17.467 25.292 19.084 1.00 0.00 N ATOM 412 CA THR A 27 17.274 26.747 19.179 1.00 0.00 C ATOM 413 C THR A 27 16.618 27.095 20.524 1.00 0.00 C ATOM 414 O THR A 27 15.701 26.403 20.966 1.00 0.00 O ATOM 415 CB THR A 27 16.412 27.292 18.016 1.00 0.00 C ATOM 416 OG1 THR A 27 15.289 26.485 17.725 1.00 0.00 O ATOM 417 CG2 THR A 27 17.204 27.438 16.716 1.00 0.00 C ATOM 0 H THR A 27 16.743 24.779 19.588 1.00 0.00 H new ATOM 0 HA THR A 27 18.254 27.219 19.111 1.00 0.00 H new ATOM 0 HB THR A 27 16.082 28.267 18.374 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.589 25.596 17.442 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.551 27.824 15.933 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.033 28.129 16.870 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.594 26.465 16.416 1.00 0.00 H new ATOM 425 N GLY A 28 17.097 28.157 21.186 1.00 0.00 N ATOM 426 CA GLY A 28 16.601 28.610 22.495 1.00 0.00 C ATOM 427 C GLY A 28 17.615 29.415 23.315 1.00 0.00 C ATOM 428 O GLY A 28 17.315 30.513 23.779 1.00 0.00 O ATOM 0 H GLY A 28 17.853 28.736 20.821 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.711 29.220 22.341 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.294 27.739 23.074 1.00 0.00 H new ATOM 432 N SER A 29 18.842 28.905 23.477 1.00 0.00 N ATOM 433 CA SER A 29 19.955 29.570 24.172 1.00 0.00 C ATOM 434 C SER A 29 21.279 28.931 23.735 1.00 0.00 C ATOM 435 O SER A 29 21.486 27.742 23.978 1.00 0.00 O ATOM 436 CB SER A 29 19.812 29.454 25.700 1.00 0.00 C ATOM 437 OG SER A 29 18.694 30.184 26.177 1.00 0.00 O ATOM 0 H SER A 29 19.098 27.986 23.116 1.00 0.00 H new ATOM 0 HA SER A 29 19.940 30.628 23.908 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.708 28.405 25.978 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.719 29.822 26.180 1.00 0.00 H new ATOM 0 HG SER A 29 18.125 30.442 25.422 1.00 0.00 H new ATOM 443 N GLY A 30 22.156 29.700 23.081 1.00 0.00 N ATOM 444 CA GLY A 30 23.456 29.257 22.557 1.00 0.00 C ATOM 445 C GLY A 30 24.383 30.439 22.234 1.00 0.00 C ATOM 446 O GLY A 30 24.040 31.587 22.507 1.00 0.00 O ATOM 0 H GLY A 30 21.974 30.686 22.894 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.939 28.608 23.288 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.300 28.663 21.657 1.00 0.00 H new ATOM 450 N THR A 31 25.550 30.177 21.640 1.00 0.00 N ATOM 451 CA THR A 31 26.509 31.221 21.232 1.00 0.00 C ATOM 452 C THR A 31 27.133 30.939 19.852 1.00 0.00 C ATOM 453 O THR A 31 27.703 29.867 19.659 1.00 0.00 O ATOM 454 CB THR A 31 27.580 31.441 22.314 1.00 0.00 C ATOM 455 OG1 THR A 31 28.310 32.611 22.001 1.00 0.00 O ATOM 456 CG2 THR A 31 28.583 30.302 22.524 1.00 0.00 C ATOM 0 H THR A 31 25.863 29.230 21.425 1.00 0.00 H new ATOM 0 HA THR A 31 25.948 32.150 21.127 1.00 0.00 H new ATOM 0 HB THR A 31 27.019 31.511 23.246 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.995 32.762 22.685 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.285 30.576 23.311 1.00 0.00 H new ATOM 0 HG22 THR A 31 28.050 29.396 22.813 1.00 0.00 H new ATOM 0 HG23 THR A 31 29.128 30.122 21.598 1.00 0.00 H new ATOM 464 N PRO A 32 27.032 31.852 18.859 1.00 0.00 N ATOM 465 CA PRO A 32 27.661 31.664 17.542 1.00 0.00 C ATOM 466 C PRO A 32 29.205 31.580 17.589 1.00 0.00 C ATOM 467 O PRO A 32 29.827 30.886 16.787 1.00 0.00 O ATOM 468 CB PRO A 32 27.219 32.863 16.683 1.00 0.00 C ATOM 469 CG PRO A 32 26.047 33.475 17.446 1.00 0.00 C ATOM 470 CD PRO A 32 26.353 33.142 18.903 1.00 0.00 C ATOM 0 HA PRO A 32 27.342 30.707 17.129 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.029 33.581 16.559 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.919 32.546 15.684 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.983 34.551 17.286 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.096 33.048 17.129 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.984 33.905 19.358 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.440 33.088 19.496 1.00 0.00 H new HETATM 478 N NH2 A 33 29.860 32.283 18.516 1.00 0.00 N TER 481 NH2 A 33