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 17 HIS : no HE2:sc= 0.859 K(o=1.7,f=-5.5!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.807 K(o=1.7,f=-3.4!) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.942 X(o=1.8,f=1.7) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.125 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.716 USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.0689 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 64:sc= 1.24 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 82:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 178:sc= 1.35 USER MOD Single : A 26 ASN : amide:sc= 0.127 K(o=0.13,f=-4.8!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00746 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 43.725 29.657 21.139 1.00 0.00 N ATOM 2 CA CYS A 1 43.998 28.404 21.893 1.00 0.00 C ATOM 3 C CYS A 1 45.329 28.565 22.625 1.00 0.00 C ATOM 4 O CYS A 1 46.233 29.155 22.043 1.00 0.00 O ATOM 5 CB CYS A 1 44.033 27.178 20.956 1.00 0.00 C ATOM 6 SG CYS A 1 44.804 25.694 21.655 1.00 0.00 S ATOM 0 H1 CYS A 1 43.259 29.426 20.239 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.104 30.273 21.702 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.621 30.150 20.949 1.00 0.00 H new ATOM 0 HA CYS A 1 43.195 28.231 22.610 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.011 26.934 20.665 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.567 27.451 20.046 1.00 0.00 H new ATOM 11 N SER A 2 45.445 28.059 23.862 1.00 0.00 N ATOM 12 CA SER A 2 46.679 28.059 24.660 1.00 0.00 C ATOM 13 C SER A 2 47.368 26.693 24.587 1.00 0.00 C ATOM 14 O SER A 2 48.276 26.514 23.775 1.00 0.00 O ATOM 15 CB SER A 2 46.397 28.532 26.099 1.00 0.00 C ATOM 16 OG SER A 2 45.293 27.855 26.681 1.00 0.00 O ATOM 0 H SER A 2 44.660 27.626 24.348 1.00 0.00 H new ATOM 0 HA SER A 2 47.382 28.777 24.239 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.284 28.371 26.712 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.202 29.604 26.095 1.00 0.00 H new ATOM 0 HG SER A 2 45.151 28.184 27.593 1.00 0.00 H new ATOM 22 N ASN A 3 46.931 25.687 25.359 1.00 0.00 N ATOM 23 CA ASN A 3 47.487 24.328 25.319 1.00 0.00 C ATOM 24 C ASN A 3 46.627 23.426 24.406 1.00 0.00 C ATOM 25 O ASN A 3 45.522 23.042 24.796 1.00 0.00 O ATOM 26 CB ASN A 3 47.605 23.750 26.735 1.00 0.00 C ATOM 27 CG ASN A 3 48.128 22.319 26.680 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.101 22.016 26.014 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.464 21.375 27.292 1.00 0.00 N ATOM 0 H ASN A 3 46.175 25.796 26.035 1.00 0.00 H new ATOM 0 HA ASN A 3 48.492 24.370 24.898 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.276 24.367 27.332 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.632 23.770 27.226 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.763 20.404 27.207 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.646 21.609 27.855 1.00 0.00 H new ATOM 36 N LEU A 4 47.127 23.067 23.212 1.00 0.00 N ATOM 37 CA LEU A 4 46.438 22.247 22.192 1.00 0.00 C ATOM 38 C LEU A 4 45.637 21.056 22.711 1.00 0.00 C ATOM 39 O LEU A 4 44.442 20.967 22.411 1.00 0.00 O ATOM 40 CB LEU A 4 47.413 21.830 21.069 1.00 0.00 C ATOM 41 CG LEU A 4 47.471 22.827 19.900 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.635 22.470 18.981 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.191 22.799 19.056 1.00 0.00 C ATOM 0 H LEU A 4 48.061 23.350 22.915 1.00 0.00 H new ATOM 0 HA LEU A 4 45.673 22.910 21.788 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.412 21.719 21.490 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.117 20.853 20.687 1.00 0.00 H new ATOM 0 HG LEU A 4 47.592 23.820 20.333 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.675 23.178 18.153 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.568 22.515 19.542 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.494 21.462 18.591 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.276 23.519 18.242 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.049 21.800 18.644 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.337 23.058 19.682 1.00 0.00 H new ATOM 55 N SER A 5 46.225 20.155 23.510 1.00 0.00 N ATOM 56 CA SER A 5 45.503 18.996 24.054 1.00 0.00 C ATOM 57 C SER A 5 44.284 19.419 24.879 1.00 0.00 C ATOM 58 O SER A 5 43.177 18.927 24.653 1.00 0.00 O ATOM 59 CB SER A 5 46.440 18.075 24.867 1.00 0.00 C ATOM 60 OG SER A 5 47.226 18.793 25.801 1.00 0.00 O ATOM 0 H SER A 5 47.203 20.207 23.795 1.00 0.00 H new ATOM 0 HA SER A 5 45.134 18.423 23.204 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.844 17.330 25.394 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.095 17.534 24.184 1.00 0.00 H new ATOM 0 HG SER A 5 47.801 18.170 26.292 1.00 0.00 H new ATOM 66 N THR A 6 44.429 20.396 25.784 1.00 0.00 N ATOM 67 CA THR A 6 43.314 20.941 26.582 1.00 0.00 C ATOM 68 C THR A 6 42.312 21.665 25.692 1.00 0.00 C ATOM 69 O THR A 6 41.103 21.585 25.935 1.00 0.00 O ATOM 70 CB THR A 6 43.807 21.871 27.700 1.00 0.00 C ATOM 71 OG1 THR A 6 44.860 21.260 28.409 1.00 0.00 O ATOM 72 CG2 THR A 6 42.728 22.167 28.737 1.00 0.00 C ATOM 0 H THR A 6 45.327 20.835 25.987 1.00 0.00 H new ATOM 0 HA THR A 6 42.816 20.094 27.054 1.00 0.00 H new ATOM 0 HB THR A 6 44.113 22.792 27.204 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.169 21.861 29.119 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.132 22.829 29.503 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.879 22.649 28.252 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.401 21.235 29.198 1.00 0.00 H new ATOM 80 N CYS A 7 42.758 22.355 24.625 1.00 0.00 N ATOM 81 CA CYS A 7 41.876 23.038 23.684 1.00 0.00 C ATOM 82 C CYS A 7 40.984 22.006 22.987 1.00 0.00 C ATOM 83 O CYS A 7 39.768 22.189 22.969 1.00 0.00 O ATOM 84 CB CYS A 7 42.671 23.832 22.639 1.00 0.00 C ATOM 85 SG CYS A 7 43.668 25.208 23.275 1.00 0.00 S ATOM 0 H CYS A 7 43.748 22.449 24.398 1.00 0.00 H new ATOM 0 HA CYS A 7 41.263 23.746 24.241 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.332 23.143 22.114 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.971 24.226 21.902 1.00 0.00 H new ATOM 90 N VAL A 8 41.559 20.933 22.426 1.00 0.00 N ATOM 91 CA VAL A 8 40.801 19.846 21.773 1.00 0.00 C ATOM 92 C VAL A 8 39.844 19.206 22.782 1.00 0.00 C ATOM 93 O VAL A 8 38.677 19.023 22.449 1.00 0.00 O ATOM 94 CB VAL A 8 41.713 18.801 21.116 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.917 17.633 20.524 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.496 19.432 19.961 1.00 0.00 C ATOM 0 H VAL A 8 42.569 20.790 22.410 1.00 0.00 H new ATOM 0 HA VAL A 8 40.220 20.284 20.962 1.00 0.00 H new ATOM 0 HB VAL A 8 42.376 18.437 21.901 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.603 16.918 20.070 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.351 17.141 21.315 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.230 18.008 19.766 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.139 18.680 19.504 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.799 19.815 19.216 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.108 20.250 20.340 1.00 0.00 H new ATOM 106 N LEU A 9 40.273 18.955 24.031 1.00 0.00 N ATOM 107 CA LEU A 9 39.417 18.409 25.088 1.00 0.00 C ATOM 108 C LEU A 9 38.223 19.353 25.366 1.00 0.00 C ATOM 109 O LEU A 9 37.100 18.895 25.585 1.00 0.00 O ATOM 110 CB LEU A 9 40.284 18.190 26.354 1.00 0.00 C ATOM 111 CG LEU A 9 39.591 17.391 27.473 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.502 15.902 27.130 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.396 17.529 28.768 1.00 0.00 C ATOM 0 H LEU A 9 41.232 19.128 24.333 1.00 0.00 H new ATOM 0 HA LEU A 9 38.995 17.454 24.775 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.198 17.671 26.067 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.580 19.162 26.749 1.00 0.00 H new ATOM 0 HG LEU A 9 38.583 17.790 27.588 1.00 0.00 H new ATOM 0 HD11 LEU A 9 39.007 15.370 27.943 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.930 15.774 26.211 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.506 15.500 26.991 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.907 16.964 29.562 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.403 17.141 28.614 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.451 18.580 29.052 1.00 0.00 H new ATOM 125 N GLY A 10 38.458 20.668 25.306 1.00 0.00 N ATOM 126 CA GLY A 10 37.453 21.716 25.469 1.00 0.00 C ATOM 127 C GLY A 10 36.472 21.688 24.309 1.00 0.00 C ATOM 128 O GLY A 10 35.269 21.582 24.537 1.00 0.00 O ATOM 0 H GLY A 10 39.391 21.043 25.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.920 21.575 26.409 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.938 22.691 25.521 1.00 0.00 H new ATOM 132 N LYS A 11 36.967 21.708 23.056 1.00 0.00 N ATOM 133 CA LYS A 11 36.125 21.635 21.846 1.00 0.00 C ATOM 134 C LYS A 11 35.298 20.350 21.892 1.00 0.00 C ATOM 135 O LYS A 11 34.108 20.424 21.639 1.00 0.00 O ATOM 136 CB LYS A 11 36.928 21.728 20.536 1.00 0.00 C ATOM 137 CG LYS A 11 37.759 23.006 20.318 1.00 0.00 C ATOM 138 CD LYS A 11 37.008 24.345 20.451 1.00 0.00 C ATOM 139 CE LYS A 11 35.986 24.606 19.335 1.00 0.00 C ATOM 140 NZ LYS A 11 36.622 24.930 18.031 1.00 0.00 N ATOM 0 H LYS A 11 37.965 21.775 22.854 1.00 0.00 H new ATOM 0 HA LYS A 11 35.469 22.505 21.847 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.602 20.873 20.490 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.231 21.630 19.703 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.582 23.004 21.033 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.201 22.960 19.323 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.494 24.367 21.412 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.735 25.157 20.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.353 23.726 19.216 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.335 25.429 19.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.884 25.096 17.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.205 25.785 18.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.222 24.136 17.731 1.00 0.00 H new ATOM 154 N LEU A 12 35.897 19.209 22.243 1.00 0.00 N ATOM 155 CA LEU A 12 35.246 17.901 22.386 1.00 0.00 C ATOM 156 C LEU A 12 34.105 17.994 23.410 1.00 0.00 C ATOM 157 O LEU A 12 33.001 17.562 23.114 1.00 0.00 O ATOM 158 CB LEU A 12 36.309 16.859 22.804 1.00 0.00 C ATOM 159 CG LEU A 12 35.770 15.450 23.118 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.301 14.720 21.860 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.875 14.619 23.777 1.00 0.00 C ATOM 0 H LEU A 12 36.896 19.169 22.445 1.00 0.00 H new ATOM 0 HA LEU A 12 34.808 17.588 21.438 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.046 16.777 22.005 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.833 17.233 23.684 1.00 0.00 H new ATOM 0 HG LEU A 12 34.916 15.568 23.785 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.930 13.731 22.130 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.503 15.290 21.385 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.136 14.617 21.167 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.496 13.622 24.000 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.725 14.541 23.099 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.191 15.102 24.701 1.00 0.00 H new ATOM 173 N SER A 13 34.355 18.586 24.583 1.00 0.00 N ATOM 174 CA SER A 13 33.339 18.787 25.623 1.00 0.00 C ATOM 175 C SER A 13 32.189 19.671 25.120 1.00 0.00 C ATOM 176 O SER A 13 31.025 19.331 25.300 1.00 0.00 O ATOM 177 CB SER A 13 33.962 19.404 26.888 1.00 0.00 C ATOM 178 OG SER A 13 35.034 18.611 27.363 1.00 0.00 O ATOM 0 H SER A 13 35.276 18.942 24.840 1.00 0.00 H new ATOM 0 HA SER A 13 32.933 17.807 25.873 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.319 20.410 26.669 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.202 19.497 27.664 1.00 0.00 H new ATOM 0 HG SER A 13 35.751 18.597 26.695 1.00 0.00 H new ATOM 184 N GLN A 14 32.490 20.790 24.449 1.00 0.00 N ATOM 185 CA GLN A 14 31.496 21.692 23.853 1.00 0.00 C ATOM 186 C GLN A 14 30.685 20.994 22.746 1.00 0.00 C ATOM 187 O GLN A 14 29.461 21.136 22.683 1.00 0.00 O ATOM 188 CB GLN A 14 32.198 22.946 23.291 1.00 0.00 C ATOM 189 CG GLN A 14 32.771 23.875 24.373 1.00 0.00 C ATOM 190 CD GLN A 14 33.526 25.054 23.760 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.593 24.919 23.177 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.006 26.263 23.844 1.00 0.00 N ATOM 0 H GLN A 14 33.451 21.100 24.302 1.00 0.00 H new ATOM 0 HA GLN A 14 30.797 21.987 24.636 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.006 22.633 22.630 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.488 23.507 22.683 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.961 24.247 25.000 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.441 23.310 25.021 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.117 26.404 24.325 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.492 27.057 23.428 1.00 0.00 H new ATOM 201 N GLU A 15 31.357 20.239 21.878 1.00 0.00 N ATOM 202 CA GLU A 15 30.804 19.433 20.773 1.00 0.00 C ATOM 203 C GLU A 15 29.862 18.360 21.338 1.00 0.00 C ATOM 204 O GLU A 15 28.735 18.231 20.865 1.00 0.00 O ATOM 205 CB GLU A 15 31.968 18.924 19.910 1.00 0.00 C ATOM 206 CG GLU A 15 31.615 18.414 18.504 1.00 0.00 C ATOM 207 CD GLU A 15 32.861 18.460 17.589 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.814 17.686 17.832 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.910 19.327 16.680 1.00 0.00 O ATOM 0 H GLU A 15 32.373 20.164 21.925 1.00 0.00 H new ATOM 0 HA GLU A 15 30.176 20.018 20.102 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.693 19.731 19.807 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.464 18.117 20.450 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.237 17.393 18.564 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.819 19.024 18.077 1.00 0.00 H new ATOM 216 N LEU A 16 30.279 17.653 22.404 1.00 0.00 N ATOM 217 CA LEU A 16 29.497 16.615 23.082 1.00 0.00 C ATOM 218 C LEU A 16 28.282 17.275 23.782 1.00 0.00 C ATOM 219 O LEU A 16 27.181 16.750 23.671 1.00 0.00 O ATOM 220 CB LEU A 16 30.395 15.859 24.074 1.00 0.00 C ATOM 221 CG LEU A 16 29.824 14.499 24.507 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.982 13.449 23.403 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.575 13.988 25.739 1.00 0.00 C ATOM 0 H LEU A 16 31.197 17.796 22.826 1.00 0.00 H new ATOM 0 HA LEU A 16 29.119 15.888 22.363 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.374 15.705 23.620 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.547 16.478 24.958 1.00 0.00 H new ATOM 0 HG LEU A 16 28.766 14.647 24.724 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.568 12.499 23.742 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.451 13.778 22.509 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.039 13.322 23.171 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.166 13.024 26.041 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.632 13.874 25.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.463 14.701 26.555 1.00 0.00 H new ATOM 235 N HIS A 17 28.447 18.437 24.419 1.00 0.00 N ATOM 236 CA HIS A 17 27.329 19.154 25.040 1.00 0.00 C ATOM 237 C HIS A 17 26.292 19.562 23.977 1.00 0.00 C ATOM 238 O HIS A 17 25.115 19.286 24.177 1.00 0.00 O ATOM 239 CB HIS A 17 27.837 20.339 25.879 1.00 0.00 C ATOM 240 CG HIS A 17 28.392 19.946 27.235 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.940 18.920 28.042 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.396 20.588 27.916 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.653 18.953 29.181 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.545 19.955 29.155 1.00 0.00 N ATOM 0 H HIS A 17 29.348 18.904 24.519 1.00 0.00 H new ATOM 0 HA HIS A 17 26.817 18.487 25.734 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.613 20.861 25.318 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.019 21.045 26.024 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.199 18.257 27.815 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.969 21.431 27.559 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.525 18.266 30.005 1.00 0.00 H new ATOM 252 N LYS A 18 26.691 20.174 22.827 1.00 0.00 N ATOM 253 CA LYS A 18 25.714 20.508 21.770 1.00 0.00 C ATOM 254 C LYS A 18 25.076 19.226 21.199 1.00 0.00 C ATOM 255 O LYS A 18 23.942 19.278 20.724 1.00 0.00 O ATOM 256 CB LYS A 18 26.255 21.472 20.702 1.00 0.00 C ATOM 257 CG LYS A 18 27.379 20.924 19.801 1.00 0.00 C ATOM 258 CD LYS A 18 27.788 21.869 18.650 1.00 0.00 C ATOM 259 CE LYS A 18 28.973 21.257 17.880 1.00 0.00 C ATOM 260 NZ LYS A 18 29.267 21.935 16.590 1.00 0.00 N ATOM 0 H LYS A 18 27.654 20.437 22.618 1.00 0.00 H new ATOM 0 HA LYS A 18 24.914 21.083 22.237 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.425 21.780 20.066 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.623 22.368 21.203 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.255 20.720 20.416 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.058 19.972 19.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.945 22.026 17.977 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.064 22.846 19.048 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.862 21.295 18.510 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.764 20.205 17.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.075 21.469 16.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.434 21.877 15.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.498 22.933 16.767 1.00 0.00 H new ATOM 274 N LEU A 19 25.756 18.064 21.293 1.00 0.00 N ATOM 275 CA LEU A 19 25.273 16.744 20.820 1.00 0.00 C ATOM 276 C LEU A 19 24.195 16.220 21.812 1.00 0.00 C ATOM 277 O LEU A 19 23.293 15.515 21.394 1.00 0.00 O ATOM 278 CB LEU A 19 26.441 15.778 20.656 1.00 0.00 C ATOM 279 CG LEU A 19 26.111 14.462 19.942 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.849 14.671 18.449 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.302 13.511 20.078 1.00 0.00 C ATOM 0 H LEU A 19 26.684 18.014 21.712 1.00 0.00 H new ATOM 0 HA LEU A 19 24.811 16.837 19.837 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.233 16.283 20.103 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.840 15.546 21.644 1.00 0.00 H new ATOM 0 HG LEU A 19 25.212 14.054 20.403 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.619 13.713 17.982 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.006 15.350 18.319 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.735 15.099 17.981 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.077 12.572 19.573 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.183 13.965 19.625 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.495 13.319 21.133 1.00 0.00 H new ATOM 293 N GLN A 20 24.244 16.612 23.103 1.00 0.00 N ATOM 294 CA GLN A 20 23.269 16.199 24.125 1.00 0.00 C ATOM 295 C GLN A 20 21.968 17.037 23.951 1.00 0.00 C ATOM 296 O GLN A 20 20.857 16.506 24.088 1.00 0.00 O ATOM 297 CB GLN A 20 23.799 16.439 25.551 1.00 0.00 C ATOM 298 CG GLN A 20 24.899 15.459 25.945 1.00 0.00 C ATOM 299 CD GLN A 20 25.431 15.768 27.344 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.203 16.696 27.568 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.032 15.008 28.344 1.00 0.00 N ATOM 0 H GLN A 20 24.970 17.230 23.465 1.00 0.00 H new ATOM 0 HA GLN A 20 23.082 15.133 23.994 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.182 17.457 25.625 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.974 16.356 26.259 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.511 14.441 25.916 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.713 15.511 25.222 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.391 14.234 28.172 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.364 15.194 29.290 1.00 0.00 H new ATOM 310 N THR A 21 22.088 18.339 23.647 1.00 0.00 N ATOM 311 CA THR A 21 20.948 19.239 23.407 1.00 0.00 C ATOM 312 C THR A 21 20.350 19.090 22.012 1.00 0.00 C ATOM 313 O THR A 21 19.193 19.460 21.824 1.00 0.00 O ATOM 314 CB THR A 21 21.338 20.722 23.648 1.00 0.00 C ATOM 315 OG1 THR A 21 22.326 21.146 22.746 1.00 0.00 O ATOM 316 CG2 THR A 21 21.866 20.968 25.062 1.00 0.00 C ATOM 0 H THR A 21 22.992 18.803 23.560 1.00 0.00 H new ATOM 0 HA THR A 21 20.184 18.942 24.126 1.00 0.00 H new ATOM 0 HB THR A 21 20.419 21.289 23.502 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.907 21.395 21.896 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.124 22.021 25.176 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.098 20.701 25.789 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.753 20.357 25.231 1.00 0.00 H new ATOM 324 N TYR A 22 21.086 18.495 21.064 1.00 0.00 N ATOM 325 CA TYR A 22 20.784 18.249 19.647 1.00 0.00 C ATOM 326 C TYR A 22 19.303 18.059 19.285 1.00 0.00 C ATOM 327 O TYR A 22 18.797 18.854 18.490 1.00 0.00 O ATOM 328 CB TYR A 22 21.766 17.177 19.135 1.00 0.00 C ATOM 329 CG TYR A 22 21.808 16.836 17.659 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.661 17.563 16.803 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.156 15.681 17.185 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.850 17.143 15.471 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.343 15.258 15.856 1.00 0.00 C ATOM 334 CZ TYR A 22 22.187 15.991 14.995 1.00 0.00 C ATOM 335 OH TYR A 22 22.393 15.571 13.721 1.00 0.00 O ATOM 0 H TYR A 22 22.011 18.134 21.298 1.00 0.00 H new ATOM 0 HA TYR A 22 20.955 19.169 19.088 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.769 17.490 19.425 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.551 16.255 19.675 1.00 0.00 H new ATOM 0 HD1 TYR A 22 23.170 18.443 17.169 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.511 15.118 17.843 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.501 17.702 14.815 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.841 14.373 15.495 1.00 0.00 H new ATOM 0 HH TYR A 22 21.863 14.764 13.553 1.00 0.00 H new ATOM 345 N PRO A 23 18.535 17.107 19.868 1.00 0.00 N ATOM 346 CA PRO A 23 17.103 16.936 19.565 1.00 0.00 C ATOM 347 C PRO A 23 16.160 18.086 19.989 1.00 0.00 C ATOM 348 O PRO A 23 14.964 18.027 19.697 1.00 0.00 O ATOM 349 CB PRO A 23 16.672 15.628 20.243 1.00 0.00 C ATOM 350 CG PRO A 23 17.980 14.906 20.551 1.00 0.00 C ATOM 351 CD PRO A 23 18.948 16.062 20.796 1.00 0.00 C ATOM 0 HA PRO A 23 17.007 16.927 18.479 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.102 15.821 21.152 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.035 15.033 19.588 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.891 14.260 21.424 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.301 14.277 19.721 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.895 16.408 21.828 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.979 15.758 20.614 1.00 0.00 H new ATOM 359 N ARG A 24 16.649 19.109 20.702 1.00 0.00 N ATOM 360 CA ARG A 24 15.905 20.308 21.148 1.00 0.00 C ATOM 361 C ARG A 24 16.509 21.603 20.586 1.00 0.00 C ATOM 362 O ARG A 24 15.752 22.476 20.173 1.00 0.00 O ATOM 363 CB ARG A 24 15.823 20.405 22.686 1.00 0.00 C ATOM 364 CG ARG A 24 14.742 19.536 23.354 1.00 0.00 C ATOM 365 CD ARG A 24 15.124 18.068 23.575 1.00 0.00 C ATOM 366 NE ARG A 24 16.273 17.929 24.493 1.00 0.00 N ATOM 367 CZ ARG A 24 17.206 16.999 24.456 1.00 0.00 C ATOM 368 NH1 ARG A 24 17.068 15.916 23.748 1.00 0.00 N ATOM 369 NH2 ARG A 24 18.306 17.147 25.139 1.00 0.00 N ATOM 0 H ARG A 24 17.624 19.130 21.002 1.00 0.00 H new ATOM 0 HA ARG A 24 14.895 20.193 20.754 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.792 20.129 23.101 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.645 21.446 22.957 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.489 19.977 24.318 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.841 19.571 22.741 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.269 17.527 23.980 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.367 17.608 22.617 1.00 0.00 H new ATOM 0 HE ARG A 24 16.353 18.626 25.233 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.220 15.769 23.201 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.808 15.214 23.740 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.447 17.984 25.704 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.026 16.425 25.108 1.00 0.00 H new ATOM 383 N THR A 25 17.836 21.746 20.603 1.00 0.00 N ATOM 384 CA THR A 25 18.562 22.901 20.057 1.00 0.00 C ATOM 385 C THR A 25 20.058 22.610 19.880 1.00 0.00 C ATOM 386 O THR A 25 20.694 21.973 20.720 1.00 0.00 O ATOM 387 CB THR A 25 18.338 24.161 20.917 1.00 0.00 C ATOM 388 OG1 THR A 25 18.933 25.266 20.278 1.00 0.00 O ATOM 389 CG2 THR A 25 18.874 24.078 22.347 1.00 0.00 C ATOM 0 H THR A 25 18.455 21.043 21.008 1.00 0.00 H new ATOM 0 HA THR A 25 18.153 23.094 19.065 1.00 0.00 H new ATOM 0 HB THR A 25 17.257 24.263 21.007 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.771 26.075 20.806 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.667 25.013 22.868 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.388 23.255 22.871 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.950 23.907 22.323 1.00 0.00 H new ATOM 397 N ASN A 26 20.631 23.094 18.779 1.00 0.00 N ATOM 398 CA ASN A 26 22.047 22.967 18.401 1.00 0.00 C ATOM 399 C ASN A 26 22.567 24.161 17.565 1.00 0.00 C ATOM 400 O ASN A 26 23.591 24.750 17.919 1.00 0.00 O ATOM 401 CB ASN A 26 22.261 21.637 17.637 1.00 0.00 C ATOM 402 CG ASN A 26 21.419 21.453 16.371 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.412 22.106 16.140 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.819 20.575 15.480 1.00 0.00 N ATOM 0 H ASN A 26 20.094 23.615 18.085 1.00 0.00 H new ATOM 0 HA ASN A 26 22.627 22.968 19.324 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.314 21.562 17.365 1.00 0.00 H new ATOM 0 HB3 ASN A 26 22.047 20.811 18.316 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.292 20.449 14.616 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.657 20.019 15.652 1.00 0.00 H new ATOM 411 N THR A 27 21.821 24.563 16.529 1.00 0.00 N ATOM 412 CA THR A 27 22.121 25.680 15.615 1.00 0.00 C ATOM 413 C THR A 27 21.530 27.034 16.016 1.00 0.00 C ATOM 414 O THR A 27 22.053 28.063 15.591 1.00 0.00 O ATOM 415 CB THR A 27 21.562 25.360 14.220 1.00 0.00 C ATOM 416 OG1 THR A 27 20.181 25.085 14.317 1.00 0.00 O ATOM 417 CG2 THR A 27 22.227 24.142 13.578 1.00 0.00 C ATOM 0 H THR A 27 20.946 24.096 16.290 1.00 0.00 H new ATOM 0 HA THR A 27 23.207 25.773 15.645 1.00 0.00 H new ATOM 0 HB THR A 27 21.762 26.233 13.599 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.824 24.883 13.427 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.791 23.965 12.595 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.296 24.324 13.473 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.068 23.267 14.208 1.00 0.00 H new ATOM 425 N GLY A 28 20.461 27.042 16.813 1.00 0.00 N ATOM 426 CA GLY A 28 19.731 28.229 17.267 1.00 0.00 C ATOM 427 C GLY A 28 19.966 28.589 18.739 1.00 0.00 C ATOM 428 O GLY A 28 21.041 28.382 19.295 1.00 0.00 O ATOM 0 H GLY A 28 20.060 26.178 17.178 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.019 29.078 16.647 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.664 28.067 17.110 1.00 0.00 H new ATOM 432 N SER A 29 18.946 29.186 19.366 1.00 0.00 N ATOM 433 CA SER A 29 18.972 29.614 20.776 1.00 0.00 C ATOM 434 C SER A 29 19.206 28.439 21.733 1.00 0.00 C ATOM 435 O SER A 29 18.430 27.483 21.748 1.00 0.00 O ATOM 436 CB SER A 29 17.664 30.334 21.111 1.00 0.00 C ATOM 437 OG SER A 29 17.561 31.512 20.328 1.00 0.00 O ATOM 0 H SER A 29 18.061 29.391 18.902 1.00 0.00 H new ATOM 0 HA SER A 29 19.811 30.297 20.909 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.815 29.679 20.916 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.635 30.585 22.171 1.00 0.00 H new ATOM 0 HG SER A 29 16.723 31.974 20.540 1.00 0.00 H new ATOM 443 N GLY A 30 20.234 28.546 22.576 1.00 0.00 N ATOM 444 CA GLY A 30 20.611 27.534 23.562 1.00 0.00 C ATOM 445 C GLY A 30 22.000 27.795 24.138 1.00 0.00 C ATOM 446 O GLY A 30 22.999 27.414 23.533 1.00 0.00 O ATOM 0 H GLY A 30 20.844 29.363 22.591 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.879 27.522 24.369 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.589 26.548 23.098 1.00 0.00 H new ATOM 450 N THR A 31 22.077 28.487 25.279 1.00 0.00 N ATOM 451 CA THR A 31 23.339 28.858 25.939 1.00 0.00 C ATOM 452 C THR A 31 23.311 28.544 27.447 1.00 0.00 C ATOM 453 O THR A 31 22.310 28.842 28.100 1.00 0.00 O ATOM 454 CB THR A 31 23.686 30.332 25.659 1.00 0.00 C ATOM 455 OG1 THR A 31 24.946 30.636 26.202 1.00 0.00 O ATOM 456 CG2 THR A 31 22.691 31.359 26.207 1.00 0.00 C ATOM 0 H THR A 31 21.251 28.812 25.781 1.00 0.00 H new ATOM 0 HA THR A 31 24.134 28.245 25.513 1.00 0.00 H new ATOM 0 HB THR A 31 23.661 30.414 24.572 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.163 31.574 26.020 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.029 32.364 25.955 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.709 31.186 25.766 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.625 31.260 27.290 1.00 0.00 H new ATOM 464 N PRO A 32 24.400 27.997 28.032 1.00 0.00 N ATOM 465 CA PRO A 32 24.500 27.720 29.467 1.00 0.00 C ATOM 466 C PRO A 32 24.791 28.969 30.318 1.00 0.00 C ATOM 467 O PRO A 32 24.881 28.883 31.538 1.00 0.00 O ATOM 468 CB PRO A 32 25.637 26.698 29.583 1.00 0.00 C ATOM 469 CG PRO A 32 26.583 27.115 28.457 1.00 0.00 C ATOM 470 CD PRO A 32 25.621 27.562 27.361 1.00 0.00 C ATOM 0 HA PRO A 32 23.550 27.352 29.854 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.123 26.743 30.557 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.278 25.677 29.453 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.249 27.921 28.765 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.213 26.288 28.130 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.051 28.374 26.775 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.414 26.745 26.670 1.00 0.00 H new HETATM 478 N NH2 A 33 24.947 30.152 29.728 1.00 0.00 N TER 481 NH2 A 33