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= 0.775 K(o=1.8,f=-1.6) USER MOD Set 1.2: A 27 THR OG1 : rot -71:sc= 1.04 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 156:sc= 1.1 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.95 K(o=2,f=-5.8!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.12 X(o=2.1,f=1.9) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.2 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.806 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.0569 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.104 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00629 X(o=-0.0063,f=-0.16) USER MOD Single : A 18 LYS NZ :NH3+ -117:sc= 1.26 (180deg=-0.517) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 21 THR OG1 : rot -14:sc= 0.0839 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= 0.576 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.785 30.112 25.459 1.00 0.00 N ATOM 2 CA CYS A 1 44.301 28.733 25.268 1.00 0.00 C ATOM 3 C CYS A 1 45.806 28.751 25.500 1.00 0.00 C ATOM 4 O CYS A 1 46.458 29.711 25.097 1.00 0.00 O ATOM 5 CB CYS A 1 43.979 28.156 23.864 1.00 0.00 C ATOM 6 SG CYS A 1 44.723 26.524 23.489 1.00 0.00 S ATOM 0 H1 CYS A 1 43.004 30.285 24.795 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.441 30.222 26.434 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.548 30.796 25.282 1.00 0.00 H new ATOM 0 HA CYS A 1 43.803 28.080 25.985 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.897 28.073 23.764 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.315 28.870 23.112 1.00 0.00 H new ATOM 11 N SER A 2 46.341 27.706 26.128 1.00 0.00 N ATOM 12 CA SER A 2 47.775 27.522 26.398 1.00 0.00 C ATOM 13 C SER A 2 48.168 26.049 26.232 1.00 0.00 C ATOM 14 O SER A 2 48.775 25.675 25.231 1.00 0.00 O ATOM 15 CB SER A 2 48.119 28.070 27.794 1.00 0.00 C ATOM 16 OG SER A 2 47.264 27.521 28.776 1.00 0.00 O ATOM 0 H SER A 2 45.773 26.934 26.477 1.00 0.00 H new ATOM 0 HA SER A 2 48.359 28.087 25.672 1.00 0.00 H new ATOM 0 HB2 SER A 2 49.155 27.835 28.036 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.030 29.156 27.795 1.00 0.00 H new ATOM 0 HG SER A 2 47.502 27.882 29.656 1.00 0.00 H new ATOM 22 N ASN A 3 47.766 25.181 27.167 1.00 0.00 N ATOM 23 CA ASN A 3 48.021 23.735 27.096 1.00 0.00 C ATOM 24 C ASN A 3 47.135 23.075 26.019 1.00 0.00 C ATOM 25 O ASN A 3 45.952 22.819 26.253 1.00 0.00 O ATOM 26 CB ASN A 3 47.818 23.098 28.478 1.00 0.00 C ATOM 27 CG ASN A 3 48.120 21.608 28.409 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.170 21.186 27.952 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.211 20.763 28.825 1.00 0.00 N ATOM 0 H ASN A 3 47.251 25.463 28.001 1.00 0.00 H new ATOM 0 HA ASN A 3 49.057 23.569 26.801 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.470 23.577 29.208 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.793 23.255 28.814 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.383 19.759 28.766 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.331 21.108 29.208 1.00 0.00 H new ATOM 36 N LEU A 4 47.711 22.784 24.851 1.00 0.00 N ATOM 37 CA LEU A 4 47.027 22.198 23.687 1.00 0.00 C ATOM 38 C LEU A 4 46.111 21.010 24.013 1.00 0.00 C ATOM 39 O LEU A 4 44.973 21.014 23.546 1.00 0.00 O ATOM 40 CB LEU A 4 48.041 21.814 22.593 1.00 0.00 C ATOM 41 CG LEU A 4 48.890 22.966 22.021 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.804 22.415 20.928 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.034 24.077 21.406 1.00 0.00 C ATOM 0 H LEU A 4 48.702 22.954 24.679 1.00 0.00 H new ATOM 0 HA LEU A 4 46.366 22.983 23.319 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.715 21.060 22.999 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.499 21.347 21.771 1.00 0.00 H new ATOM 0 HG LEU A 4 49.458 23.391 22.849 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.409 23.224 20.517 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.457 21.652 21.351 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.199 21.976 20.135 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.682 24.863 21.018 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.435 23.667 20.593 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.375 24.493 22.168 1.00 0.00 H new ATOM 55 N SER A 5 46.548 20.026 24.818 1.00 0.00 N ATOM 56 CA SER A 5 45.682 18.889 25.188 1.00 0.00 C ATOM 57 C SER A 5 44.374 19.338 25.839 1.00 0.00 C ATOM 58 O SER A 5 43.311 18.874 25.433 1.00 0.00 O ATOM 59 CB SER A 5 46.417 17.823 26.015 1.00 0.00 C ATOM 60 OG SER A 5 46.916 18.300 27.252 1.00 0.00 O ATOM 0 H SER A 5 47.484 19.993 25.222 1.00 0.00 H new ATOM 0 HA SER A 5 45.407 18.403 24.252 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.738 16.992 26.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.246 17.429 25.427 1.00 0.00 H new ATOM 0 HG SER A 5 47.369 17.571 27.725 1.00 0.00 H new ATOM 66 N THR A 6 44.419 20.286 26.782 1.00 0.00 N ATOM 67 CA THR A 6 43.222 20.842 27.437 1.00 0.00 C ATOM 68 C THR A 6 42.325 21.555 26.421 1.00 0.00 C ATOM 69 O THR A 6 41.108 21.430 26.505 1.00 0.00 O ATOM 70 CB THR A 6 43.600 21.820 28.568 1.00 0.00 C ATOM 71 OG1 THR A 6 44.482 21.198 29.475 1.00 0.00 O ATOM 72 CG2 THR A 6 42.402 22.274 29.401 1.00 0.00 C ATOM 0 H THR A 6 45.292 20.694 27.117 1.00 0.00 H new ATOM 0 HA THR A 6 42.675 20.005 27.871 1.00 0.00 H new ATOM 0 HB THR A 6 44.045 22.679 28.066 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.717 21.828 30.188 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.738 22.960 30.178 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.682 22.780 28.757 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.930 21.407 29.862 1.00 0.00 H new ATOM 80 N CYS A 7 42.898 22.273 25.444 1.00 0.00 N ATOM 81 CA CYS A 7 42.131 22.951 24.396 1.00 0.00 C ATOM 82 C CYS A 7 41.430 21.952 23.445 1.00 0.00 C ATOM 83 O CYS A 7 40.242 22.127 23.161 1.00 0.00 O ATOM 84 CB CYS A 7 43.031 23.961 23.657 1.00 0.00 C ATOM 85 SG CYS A 7 43.827 25.182 24.744 1.00 0.00 S ATOM 0 H CYS A 7 43.907 22.398 25.361 1.00 0.00 H new ATOM 0 HA CYS A 7 41.322 23.511 24.864 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.803 23.415 23.116 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.433 24.488 22.914 1.00 0.00 H new ATOM 90 N VAL A 8 42.115 20.890 22.986 1.00 0.00 N ATOM 91 CA VAL A 8 41.511 19.854 22.122 1.00 0.00 C ATOM 92 C VAL A 8 40.413 19.114 22.890 1.00 0.00 C ATOM 93 O VAL A 8 39.315 18.929 22.364 1.00 0.00 O ATOM 94 CB VAL A 8 42.565 18.876 21.540 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.914 17.810 20.643 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.590 19.617 20.671 1.00 0.00 C ATOM 0 H VAL A 8 43.098 20.724 23.201 1.00 0.00 H new ATOM 0 HA VAL A 8 41.063 20.353 21.263 1.00 0.00 H new ATOM 0 HB VAL A 8 43.047 18.410 22.399 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.683 17.143 20.253 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.195 17.234 21.226 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.401 18.296 19.813 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.316 18.905 20.277 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.078 20.108 19.844 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.106 20.365 21.274 1.00 0.00 H new ATOM 106 N LEU A 9 40.679 18.717 24.148 1.00 0.00 N ATOM 107 CA LEU A 9 39.692 18.045 25.011 1.00 0.00 C ATOM 108 C LEU A 9 38.500 18.987 25.231 1.00 0.00 C ATOM 109 O LEU A 9 37.349 18.553 25.218 1.00 0.00 O ATOM 110 CB LEU A 9 40.334 17.591 26.330 1.00 0.00 C ATOM 111 CG LEU A 9 41.313 16.414 26.178 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.060 16.217 27.496 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.608 15.101 25.833 1.00 0.00 C ATOM 0 H LEU A 9 41.586 18.854 24.595 1.00 0.00 H new ATOM 0 HA LEU A 9 39.328 17.140 24.524 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.863 18.435 26.774 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.546 17.306 27.027 1.00 0.00 H new ATOM 0 HG LEU A 9 41.989 16.661 25.360 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.757 15.384 27.398 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.611 17.125 27.741 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.346 16.001 28.290 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.347 14.305 25.738 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.902 14.848 26.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.072 15.213 24.891 1.00 0.00 H new ATOM 125 N GLY A 10 38.759 20.299 25.339 1.00 0.00 N ATOM 126 CA GLY A 10 37.736 21.343 25.506 1.00 0.00 C ATOM 127 C GLY A 10 36.804 21.335 24.298 1.00 0.00 C ATOM 128 O GLY A 10 35.591 21.276 24.474 1.00 0.00 O ATOM 0 H GLY A 10 39.708 20.672 25.312 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.167 21.168 26.419 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.210 22.319 25.608 1.00 0.00 H new ATOM 132 N LYS A 11 37.355 21.290 23.069 1.00 0.00 N ATOM 133 CA LYS A 11 36.575 21.221 21.830 1.00 0.00 C ATOM 134 C LYS A 11 35.779 19.904 21.757 1.00 0.00 C ATOM 135 O LYS A 11 34.608 19.959 21.372 1.00 0.00 O ATOM 136 CB LYS A 11 37.460 21.430 20.590 1.00 0.00 C ATOM 137 CG LYS A 11 37.877 22.896 20.381 1.00 0.00 C ATOM 138 CD LYS A 11 36.650 23.801 20.166 1.00 0.00 C ATOM 139 CE LYS A 11 37.006 25.225 19.733 1.00 0.00 C ATOM 140 NZ LYS A 11 35.761 25.989 19.490 1.00 0.00 N ATOM 0 H LYS A 11 38.363 21.301 22.913 1.00 0.00 H new ATOM 0 HA LYS A 11 35.855 22.039 21.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.355 20.815 20.683 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.924 21.082 19.707 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.440 23.243 21.247 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.541 22.968 19.519 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.005 23.351 19.411 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.075 23.845 21.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.601 25.714 20.504 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.614 25.201 18.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.951 27.006 19.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.421 25.800 18.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.036 25.698 20.176 1.00 0.00 H new ATOM 154 N LEU A 12 36.370 18.765 22.145 1.00 0.00 N ATOM 155 CA LEU A 12 35.682 17.460 22.174 1.00 0.00 C ATOM 156 C LEU A 12 34.447 17.569 23.083 1.00 0.00 C ATOM 157 O LEU A 12 33.341 17.231 22.661 1.00 0.00 O ATOM 158 CB LEU A 12 36.639 16.368 22.643 1.00 0.00 C ATOM 159 CG LEU A 12 37.461 15.747 21.506 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.730 15.097 22.055 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.651 14.671 20.779 1.00 0.00 C ATOM 0 H LEU A 12 37.342 18.720 22.449 1.00 0.00 H new ATOM 0 HA LEU A 12 35.351 17.187 21.172 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.318 16.786 23.386 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.068 15.583 23.139 1.00 0.00 H new ATOM 0 HG LEU A 12 37.720 16.548 20.814 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.300 14.662 21.234 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.336 15.850 22.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.460 14.315 22.764 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.252 14.243 19.976 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.374 13.886 21.483 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.749 15.116 20.359 1.00 0.00 H new ATOM 173 N SER A 13 34.617 18.139 24.282 1.00 0.00 N ATOM 174 CA SER A 13 33.522 18.374 25.233 1.00 0.00 C ATOM 175 C SER A 13 32.507 19.401 24.687 1.00 0.00 C ATOM 176 O SER A 13 31.317 19.228 24.918 1.00 0.00 O ATOM 177 CB SER A 13 34.063 18.850 26.592 1.00 0.00 C ATOM 178 OG SER A 13 34.728 17.767 27.202 1.00 0.00 O ATOM 0 H SER A 13 35.526 18.453 24.623 1.00 0.00 H new ATOM 0 HA SER A 13 33.009 17.422 25.370 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.746 19.689 26.457 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.248 19.201 27.224 1.00 0.00 H new ATOM 0 HG SER A 13 35.083 18.049 28.071 1.00 0.00 H new ATOM 184 N GLN A 14 32.946 20.436 23.966 1.00 0.00 N ATOM 185 CA GLN A 14 32.063 21.448 23.351 1.00 0.00 C ATOM 186 C GLN A 14 31.107 20.780 22.343 1.00 0.00 C ATOM 187 O GLN A 14 29.899 21.043 22.352 1.00 0.00 O ATOM 188 CB GLN A 14 32.885 22.578 22.685 1.00 0.00 C ATOM 189 CG GLN A 14 32.043 23.856 22.525 1.00 0.00 C ATOM 190 CD GLN A 14 32.622 24.915 21.577 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.818 25.105 21.386 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.767 25.695 20.944 1.00 0.00 N ATOM 0 H GLN A 14 33.936 20.603 23.787 1.00 0.00 H new ATOM 0 HA GLN A 14 31.464 21.906 24.138 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.767 22.793 23.288 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.239 22.247 21.708 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.053 23.575 22.166 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.910 24.308 23.508 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.764 25.567 21.078 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.109 26.426 20.321 1.00 0.00 H new ATOM 201 N GLU A 15 31.642 19.890 21.498 1.00 0.00 N ATOM 202 CA GLU A 15 30.877 19.114 20.510 1.00 0.00 C ATOM 203 C GLU A 15 29.951 18.122 21.214 1.00 0.00 C ATOM 204 O GLU A 15 28.745 18.133 20.969 1.00 0.00 O ATOM 205 CB GLU A 15 31.828 18.386 19.538 1.00 0.00 C ATOM 206 CG GLU A 15 32.540 19.306 18.528 1.00 0.00 C ATOM 207 CD GLU A 15 31.556 20.102 17.667 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.623 19.502 17.094 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.634 21.351 17.636 1.00 0.00 O ATOM 0 H GLU A 15 32.641 19.684 21.481 1.00 0.00 H new ATOM 0 HA GLU A 15 30.262 19.801 19.929 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.581 17.853 20.118 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.260 17.636 18.988 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.189 19.997 19.066 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.180 18.705 17.882 1.00 0.00 H new ATOM 216 N LEU A 16 30.477 17.307 22.139 1.00 0.00 N ATOM 217 CA LEU A 16 29.707 16.340 22.933 1.00 0.00 C ATOM 218 C LEU A 16 28.525 16.981 23.671 1.00 0.00 C ATOM 219 O LEU A 16 27.431 16.420 23.659 1.00 0.00 O ATOM 220 CB LEU A 16 30.640 15.616 23.925 1.00 0.00 C ATOM 221 CG LEU A 16 31.539 14.545 23.282 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.689 14.180 24.224 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.759 13.259 22.986 1.00 0.00 C ATOM 0 H LEU A 16 31.473 17.302 22.361 1.00 0.00 H new ATOM 0 HA LEU A 16 29.280 15.617 22.238 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.271 16.355 24.418 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.034 15.147 24.700 1.00 0.00 H new ATOM 0 HG LEU A 16 31.918 14.968 22.351 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.316 13.421 23.756 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.286 15.068 24.430 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.284 13.790 25.158 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.426 12.525 22.533 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.355 12.857 23.915 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.941 13.479 22.300 1.00 0.00 H new ATOM 235 N HIS A 17 28.706 18.151 24.286 1.00 0.00 N ATOM 236 CA HIS A 17 27.629 18.841 25.009 1.00 0.00 C ATOM 237 C HIS A 17 26.476 19.221 24.073 1.00 0.00 C ATOM 238 O HIS A 17 25.326 18.871 24.348 1.00 0.00 O ATOM 239 CB HIS A 17 28.189 20.034 25.783 1.00 0.00 C ATOM 240 CG HIS A 17 27.319 20.430 26.954 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.984 19.601 28.003 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.755 21.655 27.194 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.247 20.319 28.868 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.086 21.577 28.422 1.00 0.00 N ATOM 0 H HIS A 17 29.597 18.647 24.299 1.00 0.00 H new ATOM 0 HA HIS A 17 27.203 18.155 25.741 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.188 19.791 26.144 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.292 20.884 25.108 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.815 22.522 26.553 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.840 19.938 29.793 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.576 22.328 28.887 1.00 0.00 H new ATOM 252 N LYS A 18 26.751 19.922 22.950 1.00 0.00 N ATOM 253 CA LYS A 18 25.673 20.268 21.989 1.00 0.00 C ATOM 254 C LYS A 18 25.075 19.013 21.327 1.00 0.00 C ATOM 255 O LYS A 18 23.866 18.990 21.100 1.00 0.00 O ATOM 256 CB LYS A 18 26.104 21.325 20.971 1.00 0.00 C ATOM 257 CG LYS A 18 27.142 20.840 19.955 1.00 0.00 C ATOM 258 CD LYS A 18 27.507 21.909 18.910 1.00 0.00 C ATOM 259 CE LYS A 18 28.512 21.234 17.979 1.00 0.00 C ATOM 260 NZ LYS A 18 29.120 22.117 16.963 1.00 0.00 N ATOM 0 H LYS A 18 27.680 20.252 22.689 1.00 0.00 H new ATOM 0 HA LYS A 18 24.873 20.729 22.568 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.223 21.674 20.433 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.511 22.183 21.506 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.045 20.534 20.484 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.757 19.957 19.444 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.625 22.241 18.362 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.939 22.791 19.383 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.309 20.800 18.584 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.014 20.409 17.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.855 21.787 16.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.779 23.090 17.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.155 22.097 17.060 1.00 0.00 H new ATOM 274 N LEU A 19 25.860 17.937 21.153 1.00 0.00 N ATOM 275 CA LEU A 19 25.407 16.646 20.607 1.00 0.00 C ATOM 276 C LEU A 19 24.339 15.994 21.511 1.00 0.00 C ATOM 277 O LEU A 19 23.475 15.265 21.011 1.00 0.00 O ATOM 278 CB LEU A 19 26.636 15.746 20.416 1.00 0.00 C ATOM 279 CG LEU A 19 26.404 14.395 19.720 1.00 0.00 C ATOM 280 CD1 LEU A 19 26.032 14.565 18.244 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.687 13.562 19.793 1.00 0.00 C ATOM 0 H LEU A 19 26.851 17.940 21.394 1.00 0.00 H new ATOM 0 HA LEU A 19 24.924 16.799 19.642 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.378 16.301 19.842 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.071 15.553 21.396 1.00 0.00 H new ATOM 0 HG LEU A 19 25.578 13.901 20.233 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.877 13.585 17.793 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.115 15.150 18.165 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.838 15.082 17.723 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.527 12.603 19.300 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.496 14.095 19.294 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.953 13.394 20.837 1.00 0.00 H new ATOM 293 N GLN A 20 24.369 16.256 22.833 1.00 0.00 N ATOM 294 CA GLN A 20 23.396 15.754 23.801 1.00 0.00 C ATOM 295 C GLN A 20 22.126 16.621 23.790 1.00 0.00 C ATOM 296 O GLN A 20 21.022 16.087 23.906 1.00 0.00 O ATOM 297 CB GLN A 20 23.984 15.772 25.221 1.00 0.00 C ATOM 298 CG GLN A 20 25.065 14.713 25.461 1.00 0.00 C ATOM 299 CD GLN A 20 25.660 14.841 26.862 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.431 15.734 27.174 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.329 13.947 27.771 1.00 0.00 N ATOM 0 H GLN A 20 25.091 16.837 23.259 1.00 0.00 H new ATOM 0 HA GLN A 20 23.148 14.731 23.518 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.406 16.758 25.416 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.178 15.623 25.939 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.638 13.718 25.333 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.854 14.819 24.717 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.686 13.192 27.533 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.715 14.010 28.713 1.00 0.00 H new ATOM 310 N THR A 21 22.248 17.957 23.685 1.00 0.00 N ATOM 311 CA THR A 21 21.094 18.867 23.717 1.00 0.00 C ATOM 312 C THR A 21 20.310 18.934 22.402 1.00 0.00 C ATOM 313 O THR A 21 19.080 18.945 22.439 1.00 0.00 O ATOM 314 CB THR A 21 21.484 20.292 24.134 1.00 0.00 C ATOM 315 OG1 THR A 21 22.395 20.876 23.234 1.00 0.00 O ATOM 316 CG2 THR A 21 22.123 20.342 25.521 1.00 0.00 C ATOM 0 H THR A 21 23.144 18.431 23.576 1.00 0.00 H new ATOM 0 HA THR A 21 20.440 18.429 24.471 1.00 0.00 H new ATOM 0 HB THR A 21 20.546 20.847 24.138 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.765 20.184 22.647 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.380 21.373 25.766 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.420 19.957 26.260 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.026 19.732 25.528 1.00 0.00 H new ATOM 324 N TYR A 22 21.000 18.922 21.256 1.00 0.00 N ATOM 325 CA TYR A 22 20.450 19.029 19.893 1.00 0.00 C ATOM 326 C TYR A 22 19.180 18.174 19.634 1.00 0.00 C ATOM 327 O TYR A 22 18.185 18.750 19.186 1.00 0.00 O ATOM 328 CB TYR A 22 21.598 18.832 18.893 1.00 0.00 C ATOM 329 CG TYR A 22 21.272 18.895 17.411 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.912 17.719 16.721 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.468 20.094 16.697 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.774 17.734 15.321 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.331 20.111 15.295 1.00 0.00 C ATOM 334 CZ TYR A 22 20.996 18.926 14.602 1.00 0.00 C ATOM 335 OH TYR A 22 20.929 18.903 13.244 1.00 0.00 O ATOM 0 H TYR A 22 22.016 18.832 21.251 1.00 0.00 H new ATOM 0 HA TYR A 22 20.046 20.031 19.751 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.355 19.588 19.101 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.053 17.862 19.094 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.742 16.804 17.269 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.723 21.001 17.225 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.498 16.831 14.797 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.482 21.031 14.749 1.00 0.00 H new ATOM 0 HH TYR A 22 21.104 19.801 12.893 1.00 0.00 H new ATOM 345 N PRO A 23 19.130 16.854 19.949 1.00 0.00 N ATOM 346 CA PRO A 23 17.923 16.034 19.761 1.00 0.00 C ATOM 347 C PRO A 23 16.696 16.511 20.565 1.00 0.00 C ATOM 348 O PRO A 23 15.564 16.257 20.162 1.00 0.00 O ATOM 349 CB PRO A 23 18.312 14.619 20.214 1.00 0.00 C ATOM 350 CG PRO A 23 19.831 14.586 20.066 1.00 0.00 C ATOM 351 CD PRO A 23 20.224 16.014 20.423 1.00 0.00 C ATOM 0 HA PRO A 23 17.615 16.095 18.717 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.008 14.432 21.244 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.835 13.857 19.597 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.289 13.859 20.736 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.135 14.322 19.053 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.365 16.124 21.498 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.165 16.292 19.948 1.00 0.00 H new ATOM 359 N ARG A 24 16.906 17.197 21.697 1.00 0.00 N ATOM 360 CA ARG A 24 15.849 17.757 22.560 1.00 0.00 C ATOM 361 C ARG A 24 15.502 19.190 22.159 1.00 0.00 C ATOM 362 O ARG A 24 14.331 19.555 22.158 1.00 0.00 O ATOM 363 CB ARG A 24 16.279 17.606 24.030 1.00 0.00 C ATOM 364 CG ARG A 24 15.123 17.794 25.027 1.00 0.00 C ATOM 365 CD ARG A 24 15.516 17.306 26.431 1.00 0.00 C ATOM 366 NE ARG A 24 14.402 17.451 27.392 1.00 0.00 N ATOM 367 CZ ARG A 24 13.637 16.504 27.915 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.821 15.234 27.690 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.648 16.820 28.700 1.00 0.00 N ATOM 0 H ARG A 24 17.844 17.385 22.051 1.00 0.00 H new ATOM 0 HA ARG A 24 14.920 17.201 22.430 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.716 16.618 24.173 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.060 18.334 24.249 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.844 18.847 25.070 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.247 17.246 24.680 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.820 16.260 26.381 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.378 17.872 26.785 1.00 0.00 H new ATOM 0 HE ARG A 24 14.195 18.404 27.691 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.584 14.928 27.086 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.202 14.545 28.118 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.460 17.799 28.914 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.061 16.088 29.101 1.00 0.00 H new ATOM 383 N THR A 25 16.505 19.996 21.806 1.00 0.00 N ATOM 384 CA THR A 25 16.398 21.388 21.343 1.00 0.00 C ATOM 385 C THR A 25 17.610 21.763 20.473 1.00 0.00 C ATOM 386 O THR A 25 18.750 21.767 20.937 1.00 0.00 O ATOM 387 CB THR A 25 16.155 22.359 22.504 1.00 0.00 C ATOM 388 OG1 THR A 25 15.903 23.634 21.965 1.00 0.00 O ATOM 389 CG2 THR A 25 17.274 22.498 23.540 1.00 0.00 C ATOM 0 H THR A 25 17.474 19.679 21.836 1.00 0.00 H new ATOM 0 HA THR A 25 15.517 21.475 20.707 1.00 0.00 H new ATOM 0 HB THR A 25 15.316 21.930 23.052 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.743 24.271 22.692 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.974 23.214 24.305 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.463 21.530 24.003 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.182 22.849 23.050 1.00 0.00 H new ATOM 397 N ASN A 26 17.367 22.057 19.189 1.00 0.00 N ATOM 398 CA ASN A 26 18.393 22.388 18.185 1.00 0.00 C ATOM 399 C ASN A 26 18.444 23.859 17.728 1.00 0.00 C ATOM 400 O ASN A 26 19.427 24.274 17.120 1.00 0.00 O ATOM 401 CB ASN A 26 18.187 21.461 16.969 1.00 0.00 C ATOM 402 CG ASN A 26 16.792 21.558 16.369 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.367 22.590 15.865 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.019 20.500 16.451 1.00 0.00 N ATOM 0 H ASN A 26 16.422 22.072 18.806 1.00 0.00 H new ATOM 0 HA ASN A 26 19.356 22.232 18.672 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.922 21.708 16.203 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.375 20.430 17.270 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.064 20.537 16.095 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.374 19.641 16.871 1.00 0.00 H new ATOM 411 N THR A 27 17.416 24.656 18.011 1.00 0.00 N ATOM 412 CA THR A 27 17.307 26.066 17.593 1.00 0.00 C ATOM 413 C THR A 27 16.606 26.923 18.662 1.00 0.00 C ATOM 414 O THR A 27 15.937 26.398 19.547 1.00 0.00 O ATOM 415 CB THR A 27 16.554 26.179 16.244 1.00 0.00 C ATOM 416 OG1 THR A 27 15.496 25.250 16.137 1.00 0.00 O ATOM 417 CG2 THR A 27 17.466 25.947 15.037 1.00 0.00 C ATOM 0 H THR A 27 16.611 24.338 18.551 1.00 0.00 H new ATOM 0 HA THR A 27 18.320 26.447 17.468 1.00 0.00 H new ATOM 0 HB THR A 27 16.169 27.199 16.237 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.863 24.348 16.028 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.885 26.038 14.119 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.265 26.689 15.036 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.899 24.948 15.095 1.00 0.00 H new ATOM 425 N GLY A 28 16.768 28.249 18.598 1.00 0.00 N ATOM 426 CA GLY A 28 16.130 29.204 19.513 1.00 0.00 C ATOM 427 C GLY A 28 17.065 30.059 20.367 1.00 0.00 C ATOM 428 O GLY A 28 17.023 31.285 20.275 1.00 0.00 O ATOM 0 H GLY A 28 17.357 28.698 17.896 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.500 29.871 18.925 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.471 28.649 20.180 1.00 0.00 H new ATOM 432 N SER A 29 17.899 29.466 21.235 1.00 0.00 N ATOM 433 CA SER A 29 18.802 30.218 22.136 1.00 0.00 C ATOM 434 C SER A 29 20.041 29.430 22.573 1.00 0.00 C ATOM 435 O SER A 29 20.013 28.202 22.620 1.00 0.00 O ATOM 436 CB SER A 29 18.030 30.627 23.399 1.00 0.00 C ATOM 437 OG SER A 29 17.181 31.714 23.108 1.00 0.00 O ATOM 0 H SER A 29 17.970 28.454 21.336 1.00 0.00 H new ATOM 0 HA SER A 29 19.149 31.080 21.566 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.444 29.785 23.767 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.728 30.900 24.190 1.00 0.00 H new ATOM 0 HG SER A 29 17.079 31.799 22.137 1.00 0.00 H new ATOM 443 N GLY A 30 21.098 30.158 22.938 1.00 0.00 N ATOM 444 CA GLY A 30 22.358 29.597 23.432 1.00 0.00 C ATOM 445 C GLY A 30 23.407 29.393 22.334 1.00 0.00 C ATOM 446 O GLY A 30 23.616 28.284 21.860 1.00 0.00 O ATOM 0 H GLY A 30 21.102 31.177 22.898 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.767 30.259 24.196 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.157 28.640 23.914 1.00 0.00 H new ATOM 450 N THR A 31 24.064 30.467 21.883 1.00 0.00 N ATOM 451 CA THR A 31 25.143 30.409 20.888 1.00 0.00 C ATOM 452 C THR A 31 26.520 30.555 21.565 1.00 0.00 C ATOM 453 O THR A 31 26.797 31.608 22.146 1.00 0.00 O ATOM 454 CB THR A 31 24.916 31.407 19.734 1.00 0.00 C ATOM 455 OG1 THR A 31 25.920 31.220 18.769 1.00 0.00 O ATOM 456 CG2 THR A 31 24.866 32.888 20.085 1.00 0.00 C ATOM 0 H THR A 31 23.859 31.414 22.202 1.00 0.00 H new ATOM 0 HA THR A 31 25.128 29.423 20.423 1.00 0.00 H new ATOM 0 HB THR A 31 23.912 31.174 19.380 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.784 31.849 18.030 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.701 33.471 19.179 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.051 33.068 20.786 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.810 33.186 20.541 1.00 0.00 H new ATOM 464 N PRO A 32 27.391 29.518 21.557 1.00 0.00 N ATOM 465 CA PRO A 32 28.713 29.537 22.221 1.00 0.00 C ATOM 466 C PRO A 32 29.659 30.718 21.924 1.00 0.00 C ATOM 467 O PRO A 32 30.477 31.023 22.785 1.00 0.00 O ATOM 468 CB PRO A 32 29.392 28.229 21.804 1.00 0.00 C ATOM 469 CG PRO A 32 28.226 27.287 21.526 1.00 0.00 C ATOM 470 CD PRO A 32 27.176 28.224 20.934 1.00 0.00 C ATOM 0 HA PRO A 32 28.522 29.655 23.288 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.015 28.366 20.920 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.038 27.844 22.593 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.502 26.495 20.830 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.871 26.802 22.435 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.280 28.291 19.851 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.169 27.857 21.135 1.00 0.00 H new HETATM 478 N NH2 A 33 29.563 31.378 20.768 1.00 0.00 N TER 481 NH2 A 33