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 17 HIS : no HE2:sc= 1.01 K(o=1.9,f=-6.1!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.866 K(o=1.9,f=-2.6) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.943 K(o=1.8,f=0.024) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 6 THR OG1 : rot -59:sc= 0.864 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.0681 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0769) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0135 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 26 ASN : amide:sc= 0.284 K(o=0.28,f=-4.3!) USER MOD Single : A 27 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 42.192 30.414 23.599 1.00 0.00 N ATOM 2 CA CYS A 1 42.795 29.092 23.926 1.00 0.00 C ATOM 3 C CYS A 1 44.255 29.321 24.323 1.00 0.00 C ATOM 4 O CYS A 1 44.897 30.143 23.685 1.00 0.00 O ATOM 5 CB CYS A 1 42.712 28.134 22.720 1.00 0.00 C ATOM 6 SG CYS A 1 43.795 26.685 22.778 1.00 0.00 S ATOM 0 H1 CYS A 1 41.507 30.301 22.824 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.707 30.791 24.438 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.940 31.074 23.306 1.00 0.00 H new ATOM 0 HA CYS A 1 42.246 28.631 24.748 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.682 27.789 22.626 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.943 28.699 21.817 1.00 0.00 H new ATOM 11 N SER A 2 44.773 28.594 25.308 1.00 0.00 N ATOM 12 CA SER A 2 46.162 28.714 25.814 1.00 0.00 C ATOM 13 C SER A 2 47.075 27.494 25.657 1.00 0.00 C ATOM 14 O SER A 2 48.240 27.645 25.287 1.00 0.00 O ATOM 15 CB SER A 2 46.120 29.115 27.288 1.00 0.00 C ATOM 16 OG SER A 2 45.362 28.167 28.003 1.00 0.00 O ATOM 0 H SER A 2 44.234 27.881 25.799 1.00 0.00 H new ATOM 0 HA SER A 2 46.615 29.471 25.173 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.131 29.170 27.692 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.680 30.106 27.395 1.00 0.00 H new ATOM 0 HG SER A 2 45.333 28.418 28.950 1.00 0.00 H new ATOM 22 N ASN A 3 46.536 26.270 25.813 1.00 0.00 N ATOM 23 CA ASN A 3 47.218 25.005 25.600 1.00 0.00 C ATOM 24 C ASN A 3 46.400 24.070 24.697 1.00 0.00 C ATOM 25 O ASN A 3 45.394 23.511 25.119 1.00 0.00 O ATOM 26 CB ASN A 3 47.550 24.367 26.949 1.00 0.00 C ATOM 27 CG ASN A 3 48.435 23.152 26.756 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.518 23.238 26.206 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.993 21.981 27.134 1.00 0.00 N ATOM 0 H ASN A 3 45.567 26.144 26.105 1.00 0.00 H new ATOM 0 HA ASN A 3 48.154 25.190 25.074 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.053 25.093 27.588 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.630 24.078 27.458 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.555 21.146 26.968 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.087 21.903 27.595 1.00 0.00 H new ATOM 36 N LEU A 4 46.797 23.958 23.431 1.00 0.00 N ATOM 37 CA LEU A 4 46.132 23.166 22.382 1.00 0.00 C ATOM 38 C LEU A 4 45.576 21.785 22.792 1.00 0.00 C ATOM 39 O LEU A 4 44.400 21.530 22.528 1.00 0.00 O ATOM 40 CB LEU A 4 46.994 23.099 21.113 1.00 0.00 C ATOM 41 CG LEU A 4 46.192 22.814 19.823 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.354 24.022 19.385 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.138 22.474 18.672 1.00 0.00 C ATOM 0 H LEU A 4 47.629 24.437 23.086 1.00 0.00 H new ATOM 0 HA LEU A 4 45.220 23.725 22.171 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.526 24.043 20.997 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.748 22.322 21.239 1.00 0.00 H new ATOM 0 HG LEU A 4 45.531 21.977 20.051 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.808 23.775 18.475 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.647 24.280 20.174 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.011 24.871 19.195 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.558 22.276 17.771 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.810 23.313 18.494 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.721 21.590 18.930 1.00 0.00 H new ATOM 55 N SER A 5 46.351 20.923 23.466 1.00 0.00 N ATOM 56 CA SER A 5 45.864 19.589 23.881 1.00 0.00 C ATOM 57 C SER A 5 44.657 19.731 24.820 1.00 0.00 C ATOM 58 O SER A 5 43.611 19.143 24.542 1.00 0.00 O ATOM 59 CB SER A 5 46.985 18.742 24.498 1.00 0.00 C ATOM 60 OG SER A 5 47.703 19.454 25.483 1.00 0.00 O ATOM 0 H SER A 5 47.314 21.120 23.737 1.00 0.00 H new ATOM 0 HA SER A 5 45.532 19.053 22.992 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.558 17.842 24.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.669 18.418 23.713 1.00 0.00 H new ATOM 0 HG SER A 5 48.407 18.881 25.853 1.00 0.00 H new ATOM 66 N THR A 6 44.751 20.546 25.874 1.00 0.00 N ATOM 67 CA THR A 6 43.600 20.772 26.765 1.00 0.00 C ATOM 68 C THR A 6 42.455 21.481 26.020 1.00 0.00 C ATOM 69 O THR A 6 41.297 21.179 26.324 1.00 0.00 O ATOM 70 CB THR A 6 43.965 21.544 28.056 1.00 0.00 C ATOM 71 OG1 THR A 6 45.364 21.698 28.267 1.00 0.00 O ATOM 72 CG2 THR A 6 43.459 20.783 29.289 1.00 0.00 C ATOM 0 H THR A 6 45.596 21.055 26.132 1.00 0.00 H new ATOM 0 HA THR A 6 43.265 19.783 27.078 1.00 0.00 H new ATOM 0 HB THR A 6 43.504 22.523 27.926 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.786 20.815 28.317 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.722 21.336 30.191 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.376 20.676 29.231 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.920 19.796 29.322 1.00 0.00 H new ATOM 80 N CYS A 7 42.740 22.335 25.033 1.00 0.00 N ATOM 81 CA CYS A 7 41.714 23.014 24.213 1.00 0.00 C ATOM 82 C CYS A 7 40.946 21.967 23.390 1.00 0.00 C ATOM 83 O CYS A 7 39.741 22.094 23.207 1.00 0.00 O ATOM 84 CB CYS A 7 42.307 24.105 23.358 1.00 0.00 C ATOM 85 SG CYS A 7 43.042 25.504 24.250 1.00 0.00 S ATOM 0 H CYS A 7 43.695 22.581 24.773 1.00 0.00 H new ATOM 0 HA CYS A 7 41.006 23.516 24.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.073 23.664 22.720 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.527 24.488 22.700 1.00 0.00 H new ATOM 90 N VAL A 8 41.617 20.896 22.932 1.00 0.00 N ATOM 91 CA VAL A 8 40.954 19.830 22.121 1.00 0.00 C ATOM 92 C VAL A 8 40.033 19.064 23.112 1.00 0.00 C ATOM 93 O VAL A 8 38.919 18.759 22.735 1.00 0.00 O ATOM 94 CB VAL A 8 41.973 18.901 21.424 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.349 17.611 20.859 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.582 19.644 20.221 1.00 0.00 C ATOM 0 H VAL A 8 42.610 20.735 23.101 1.00 0.00 H new ATOM 0 HA VAL A 8 40.379 20.259 21.300 1.00 0.00 H new ATOM 0 HB VAL A 8 42.704 18.632 22.186 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.124 17.009 20.385 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.893 17.042 21.669 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.587 17.867 20.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.303 18.997 19.721 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.791 19.914 19.522 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.084 20.547 20.567 1.00 0.00 H new ATOM 106 N LEU A 9 40.461 18.815 24.347 1.00 0.00 N ATOM 107 CA LEU A 9 39.598 18.114 25.327 1.00 0.00 C ATOM 108 C LEU A 9 38.377 19.031 25.571 1.00 0.00 C ATOM 109 O LEU A 9 37.251 18.552 25.606 1.00 0.00 O ATOM 110 CB LEU A 9 40.374 17.806 26.619 1.00 0.00 C ATOM 111 CG LEU A 9 41.485 16.750 26.464 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.286 16.631 27.758 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.925 15.369 26.129 1.00 0.00 C ATOM 0 H LEU A 9 41.381 19.078 24.700 1.00 0.00 H new ATOM 0 HA LEU A 9 39.266 17.146 24.951 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.818 18.730 26.989 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.670 17.465 27.378 1.00 0.00 H new ATOM 0 HG LEU A 9 42.119 17.084 25.643 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.068 15.881 27.634 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.740 17.593 27.995 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.623 16.333 28.570 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.745 14.658 26.029 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.258 15.044 26.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.372 15.418 25.191 1.00 0.00 H new ATOM 125 N GLY A 10 38.596 20.356 25.565 1.00 0.00 N ATOM 126 CA GLY A 10 37.551 21.385 25.693 1.00 0.00 C ATOM 127 C GLY A 10 36.583 21.318 24.508 1.00 0.00 C ATOM 128 O GLY A 10 35.387 21.547 24.680 1.00 0.00 O ATOM 0 H GLY A 10 39.531 20.752 25.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.004 21.242 26.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.009 22.373 25.740 1.00 0.00 H new ATOM 132 N LYS A 11 37.087 21.029 23.295 1.00 0.00 N ATOM 133 CA LYS A 11 36.270 20.901 22.062 1.00 0.00 C ATOM 134 C LYS A 11 35.354 19.673 22.264 1.00 0.00 C ATOM 135 O LYS A 11 34.183 19.801 21.943 1.00 0.00 O ATOM 136 CB LYS A 11 37.080 20.724 20.775 1.00 0.00 C ATOM 137 CG LYS A 11 37.717 22.006 20.225 1.00 0.00 C ATOM 138 CD LYS A 11 36.689 23.085 19.847 1.00 0.00 C ATOM 139 CE LYS A 11 37.248 24.124 18.861 1.00 0.00 C ATOM 140 NZ LYS A 11 38.564 24.649 19.290 1.00 0.00 N ATOM 0 H LYS A 11 38.083 20.875 23.135 1.00 0.00 H new ATOM 0 HA LYS A 11 35.720 21.832 21.926 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.869 19.995 20.958 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.428 20.303 20.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.401 22.412 20.970 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.313 21.759 19.346 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.814 22.607 19.406 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.354 23.593 20.751 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.343 23.672 17.874 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.542 24.949 18.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.817 25.472 18.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.515 24.935 20.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 39.286 23.909 19.177 1.00 0.00 H new ATOM 154 N LEU A 12 35.858 18.562 22.809 1.00 0.00 N ATOM 155 CA LEU A 12 35.031 17.362 23.064 1.00 0.00 C ATOM 156 C LEU A 12 33.901 17.783 24.026 1.00 0.00 C ATOM 157 O LEU A 12 32.748 17.478 23.746 1.00 0.00 O ATOM 158 CB LEU A 12 35.859 16.198 23.618 1.00 0.00 C ATOM 159 CG LEU A 12 36.735 15.504 22.560 1.00 0.00 C ATOM 160 CD1 LEU A 12 37.759 14.611 23.253 1.00 0.00 C ATOM 161 CD2 LEU A 12 35.895 14.628 21.630 1.00 0.00 C ATOM 0 H LEU A 12 36.835 18.461 23.085 1.00 0.00 H new ATOM 0 HA LEU A 12 34.610 16.990 22.130 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.498 16.567 24.420 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.186 15.463 24.059 1.00 0.00 H new ATOM 0 HG LEU A 12 37.226 16.281 21.974 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.379 14.119 22.504 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.389 15.217 23.904 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.242 13.857 23.847 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.543 14.152 20.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.385 13.862 22.214 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.157 15.245 21.118 1.00 0.00 H new ATOM 173 N SER A 13 34.189 18.552 25.086 1.00 0.00 N ATOM 174 CA SER A 13 33.144 19.022 26.018 1.00 0.00 C ATOM 175 C SER A 13 32.135 19.906 25.236 1.00 0.00 C ATOM 176 O SER A 13 30.937 19.720 25.367 1.00 0.00 O ATOM 177 CB SER A 13 33.732 19.869 27.164 1.00 0.00 C ATOM 178 OG SER A 13 34.803 19.234 27.838 1.00 0.00 O ATOM 0 H SER A 13 35.131 18.863 25.322 1.00 0.00 H new ATOM 0 HA SER A 13 32.662 18.144 26.447 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.079 20.821 26.762 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.943 20.094 27.882 1.00 0.00 H new ATOM 0 HG SER A 13 35.134 19.819 28.551 1.00 0.00 H new ATOM 184 N GLN A 14 32.612 20.836 24.411 1.00 0.00 N ATOM 185 CA GLN A 14 31.792 21.736 23.564 1.00 0.00 C ATOM 186 C GLN A 14 30.912 20.985 22.543 1.00 0.00 C ATOM 187 O GLN A 14 29.776 21.391 22.306 1.00 0.00 O ATOM 188 CB GLN A 14 32.706 22.790 22.930 1.00 0.00 C ATOM 189 CG GLN A 14 31.921 23.999 22.399 1.00 0.00 C ATOM 190 CD GLN A 14 32.841 25.160 22.044 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.213 25.956 22.897 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.207 25.336 20.785 1.00 0.00 N ATOM 0 H GLN A 14 33.613 20.999 24.301 1.00 0.00 H new ATOM 0 HA GLN A 14 31.065 22.245 24.197 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.434 23.128 23.668 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.267 22.337 22.113 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.352 23.704 21.518 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.201 24.323 23.150 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.902 24.678 20.068 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.795 26.130 20.531 1.00 0.00 H new ATOM 201 N GLU A 15 31.398 19.864 22.000 1.00 0.00 N ATOM 202 CA GLU A 15 30.700 19.001 21.035 1.00 0.00 C ATOM 203 C GLU A 15 29.673 18.128 21.787 1.00 0.00 C ATOM 204 O GLU A 15 28.507 18.145 21.406 1.00 0.00 O ATOM 205 CB GLU A 15 31.690 18.076 20.295 1.00 0.00 C ATOM 206 CG GLU A 15 32.411 18.811 19.156 1.00 0.00 C ATOM 207 CD GLU A 15 33.419 17.926 18.394 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.388 16.675 18.514 1.00 0.00 O ATOM 209 OE2 GLU A 15 34.211 18.524 17.630 1.00 0.00 O ATOM 0 H GLU A 15 32.329 19.516 22.230 1.00 0.00 H new ATOM 0 HA GLU A 15 30.203 19.638 20.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.425 17.690 21.001 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.154 17.217 19.892 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.670 19.192 18.453 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.935 19.675 19.566 1.00 0.00 H new ATOM 216 N LEU A 16 30.074 17.417 22.838 1.00 0.00 N ATOM 217 CA LEU A 16 29.208 16.544 23.644 1.00 0.00 C ATOM 218 C LEU A 16 28.078 17.334 24.312 1.00 0.00 C ATOM 219 O LEU A 16 26.924 16.918 24.219 1.00 0.00 O ATOM 220 CB LEU A 16 30.054 15.740 24.642 1.00 0.00 C ATOM 221 CG LEU A 16 31.034 14.727 23.998 1.00 0.00 C ATOM 222 CD1 LEU A 16 31.959 14.157 25.069 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.307 13.568 23.313 1.00 0.00 C ATOM 0 H LEU A 16 31.039 17.429 23.167 1.00 0.00 H new ATOM 0 HA LEU A 16 28.716 15.827 22.986 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.625 16.436 25.256 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.384 15.200 25.312 1.00 0.00 H new ATOM 0 HG LEU A 16 31.601 15.267 23.240 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.647 13.445 24.614 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.526 14.967 25.529 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.366 13.652 25.831 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.038 12.886 22.878 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.704 13.033 24.046 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.661 13.958 22.526 1.00 0.00 H new ATOM 235 N HIS A 17 28.368 18.490 24.913 1.00 0.00 N ATOM 236 CA HIS A 17 27.324 19.322 25.535 1.00 0.00 C ATOM 237 C HIS A 17 26.327 19.788 24.470 1.00 0.00 C ATOM 238 O HIS A 17 25.134 19.714 24.742 1.00 0.00 O ATOM 239 CB HIS A 17 27.942 20.486 26.316 1.00 0.00 C ATOM 240 CG HIS A 17 28.705 20.038 27.542 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.442 18.908 28.293 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.808 20.650 28.075 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.378 18.848 29.256 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.220 19.890 29.167 1.00 0.00 N ATOM 0 H HIS A 17 29.310 18.874 24.984 1.00 0.00 H new ATOM 0 HA HIS A 17 26.773 18.725 26.262 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.613 21.040 25.660 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.152 21.173 26.618 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.681 18.245 28.145 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.273 21.556 27.715 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.444 18.068 30.000 1.00 0.00 H new ATOM 252 N LYS A 18 26.728 20.231 23.249 1.00 0.00 N ATOM 253 CA LYS A 18 25.727 20.623 22.232 1.00 0.00 C ATOM 254 C LYS A 18 24.949 19.385 21.726 1.00 0.00 C ATOM 255 O LYS A 18 23.754 19.474 21.468 1.00 0.00 O ATOM 256 CB LYS A 18 26.303 21.514 21.095 1.00 0.00 C ATOM 257 CG LYS A 18 27.291 20.854 20.122 1.00 0.00 C ATOM 258 CD LYS A 18 27.839 21.868 19.099 1.00 0.00 C ATOM 259 CE LYS A 18 28.929 21.237 18.222 1.00 0.00 C ATOM 260 NZ LYS A 18 29.401 22.161 17.152 1.00 0.00 N ATOM 0 H LYS A 18 27.701 20.322 22.956 1.00 0.00 H new ATOM 0 HA LYS A 18 25.006 21.276 22.724 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.467 21.905 20.515 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.800 22.369 21.554 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.118 20.418 20.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.795 20.037 19.597 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.026 22.229 18.469 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.245 22.733 19.623 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.773 20.948 18.848 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.543 20.325 17.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.136 21.691 16.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.602 22.417 16.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.795 23.021 17.585 1.00 0.00 H new ATOM 274 N LEU A 19 25.584 18.200 21.706 1.00 0.00 N ATOM 275 CA LEU A 19 24.940 16.925 21.357 1.00 0.00 C ATOM 276 C LEU A 19 23.877 16.520 22.391 1.00 0.00 C ATOM 277 O LEU A 19 22.862 15.948 22.002 1.00 0.00 O ATOM 278 CB LEU A 19 26.023 15.848 21.155 1.00 0.00 C ATOM 279 CG LEU A 19 25.517 14.499 20.623 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.893 14.616 19.233 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.687 13.526 20.533 1.00 0.00 C ATOM 0 H LEU A 19 26.573 18.102 21.935 1.00 0.00 H new ATOM 0 HA LEU A 19 24.398 17.040 20.418 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.772 16.235 20.464 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.526 15.679 22.107 1.00 0.00 H new ATOM 0 HG LEU A 19 24.752 14.147 21.315 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.552 13.635 18.904 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.046 15.301 19.271 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.636 14.996 18.532 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.334 12.566 20.156 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.442 13.926 19.856 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.123 13.389 21.523 1.00 0.00 H new ATOM 293 N GLN A 20 24.030 16.869 23.679 1.00 0.00 N ATOM 294 CA GLN A 20 23.029 16.595 24.728 1.00 0.00 C ATOM 295 C GLN A 20 21.760 17.425 24.523 1.00 0.00 C ATOM 296 O GLN A 20 20.679 16.990 24.911 1.00 0.00 O ATOM 297 CB GLN A 20 23.594 16.937 26.122 1.00 0.00 C ATOM 298 CG GLN A 20 24.660 15.974 26.644 1.00 0.00 C ATOM 299 CD GLN A 20 25.222 16.453 27.979 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.274 17.071 28.075 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.517 16.234 29.066 1.00 0.00 N ATOM 0 H GLN A 20 24.858 17.353 24.026 1.00 0.00 H new ATOM 0 HA GLN A 20 22.788 15.534 24.662 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.018 17.941 26.089 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.770 16.963 26.835 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.230 14.979 26.762 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.466 15.889 25.915 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.637 15.721 29.009 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.849 16.577 29.967 1.00 0.00 H new ATOM 310 N THR A 21 21.838 18.630 23.914 1.00 0.00 N ATOM 311 CA THR A 21 20.693 19.524 23.619 1.00 0.00 C ATOM 312 C THR A 21 20.082 19.297 22.228 1.00 0.00 C ATOM 313 O THR A 21 18.876 19.428 22.024 1.00 0.00 O ATOM 314 CB THR A 21 21.074 21.004 23.660 1.00 0.00 C ATOM 315 OG1 THR A 21 22.388 21.202 24.125 1.00 0.00 O ATOM 316 CG2 THR A 21 20.128 21.789 24.551 1.00 0.00 C ATOM 0 H THR A 21 22.728 19.020 23.604 1.00 0.00 H new ATOM 0 HA THR A 21 19.976 19.274 24.401 1.00 0.00 H new ATOM 0 HB THR A 21 21.004 21.362 22.633 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.591 22.161 24.134 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.424 22.838 24.561 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.111 21.702 24.168 1.00 0.00 H new ATOM 0 HG23 THR A 21 20.169 21.391 25.565 1.00 0.00 H new ATOM 324 N TYR A 22 20.882 18.818 21.269 1.00 0.00 N ATOM 325 CA TYR A 22 20.564 18.502 19.867 1.00 0.00 C ATOM 326 C TYR A 22 19.173 17.901 19.568 1.00 0.00 C ATOM 327 O TYR A 22 18.469 18.481 18.724 1.00 0.00 O ATOM 328 CB TYR A 22 21.772 17.756 19.274 1.00 0.00 C ATOM 329 CG TYR A 22 21.804 17.448 17.801 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.025 18.480 16.870 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.788 16.107 17.370 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.214 18.184 15.504 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.987 15.800 16.007 1.00 0.00 C ATOM 334 CZ TYR A 22 22.209 16.836 15.071 1.00 0.00 C ATOM 335 OH TYR A 22 22.393 16.524 13.754 1.00 0.00 O ATOM 0 H TYR A 22 21.862 18.622 21.472 1.00 0.00 H new ATOM 0 HA TYR A 22 20.421 19.442 19.334 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.662 18.341 19.505 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.865 16.810 19.807 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.050 19.507 17.204 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.623 15.313 18.083 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.362 18.982 14.791 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.970 14.771 15.678 1.00 0.00 H new ATOM 0 HH TYR A 22 22.360 15.551 13.641 1.00 0.00 H new ATOM 345 N PRO A 23 18.707 16.799 20.218 1.00 0.00 N ATOM 346 CA PRO A 23 17.369 16.213 20.037 1.00 0.00 C ATOM 347 C PRO A 23 16.185 17.070 20.542 1.00 0.00 C ATOM 348 O PRO A 23 15.022 16.669 20.354 1.00 0.00 O ATOM 349 CB PRO A 23 17.382 14.879 20.773 1.00 0.00 C ATOM 350 CG PRO A 23 18.853 14.583 20.976 1.00 0.00 C ATOM 351 CD PRO A 23 19.442 15.958 21.148 1.00 0.00 C ATOM 0 HA PRO A 23 17.194 16.125 18.965 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.853 14.943 21.724 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.895 14.097 20.190 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.024 13.956 21.851 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.284 14.061 20.121 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.329 16.311 22.173 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.509 15.961 20.925 1.00 0.00 H new ATOM 359 N ARG A 24 16.411 18.282 21.117 1.00 0.00 N ATOM 360 CA ARG A 24 15.395 19.242 21.591 1.00 0.00 C ATOM 361 C ARG A 24 15.572 20.564 20.892 1.00 0.00 C ATOM 362 O ARG A 24 14.586 21.223 20.612 1.00 0.00 O ATOM 363 CB ARG A 24 15.464 19.399 23.156 1.00 0.00 C ATOM 364 CG ARG A 24 14.280 18.764 23.875 1.00 0.00 C ATOM 365 CD ARG A 24 14.210 17.243 23.754 1.00 0.00 C ATOM 366 NE ARG A 24 13.287 16.677 24.761 1.00 0.00 N ATOM 367 CZ ARG A 24 12.358 15.746 24.594 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.034 15.271 23.422 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.743 15.241 25.626 1.00 0.00 N ATOM 0 H ARG A 24 17.359 18.627 21.267 1.00 0.00 H new ATOM 0 HA ARG A 24 14.404 18.860 21.347 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.387 18.947 23.520 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.508 20.459 23.407 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.326 19.031 24.931 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.359 19.191 23.479 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.876 16.968 22.753 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.205 16.817 23.886 1.00 0.00 H new ATOM 0 HE ARG A 24 13.377 17.051 25.706 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.503 15.616 22.584 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.312 14.555 23.344 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.976 15.562 26.566 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.029 14.525 25.494 1.00 0.00 H new ATOM 383 N THR A 25 16.793 20.985 20.587 1.00 0.00 N ATOM 384 CA THR A 25 17.145 22.254 19.933 1.00 0.00 C ATOM 385 C THR A 25 18.578 22.209 19.445 1.00 0.00 C ATOM 386 O THR A 25 19.489 21.881 20.198 1.00 0.00 O ATOM 387 CB THR A 25 16.882 23.504 20.827 1.00 0.00 C ATOM 388 OG1 THR A 25 17.237 24.690 20.128 1.00 0.00 O ATOM 389 CG2 THR A 25 17.614 23.499 22.168 1.00 0.00 C ATOM 0 H THR A 25 17.617 20.422 20.799 1.00 0.00 H new ATOM 0 HA THR A 25 16.482 22.366 19.075 1.00 0.00 H new ATOM 0 HB THR A 25 15.816 23.469 21.050 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.066 25.469 20.698 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.370 24.407 22.719 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.306 22.629 22.747 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.689 23.458 21.995 1.00 0.00 H new ATOM 397 N ASN A 26 18.814 22.482 18.159 1.00 0.00 N ATOM 398 CA ASN A 26 20.125 22.449 17.483 1.00 0.00 C ATOM 399 C ASN A 26 20.735 23.805 16.995 1.00 0.00 C ATOM 400 O ASN A 26 21.960 23.911 16.868 1.00 0.00 O ATOM 401 CB ASN A 26 20.008 21.504 16.272 1.00 0.00 C ATOM 402 CG ASN A 26 19.089 22.053 15.187 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.034 22.600 15.458 1.00 0.00 O ATOM 404 ND2 ASN A 26 19.451 21.932 13.925 1.00 0.00 N ATOM 0 H ASN A 26 18.061 22.746 17.524 1.00 0.00 H new ATOM 0 HA ASN A 26 20.819 22.117 18.255 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.999 21.334 15.852 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.633 20.537 16.606 1.00 0.00 H new ATOM 0 HD21 ASN A 26 18.850 22.295 13.185 1.00 0.00 H new ATOM 0 HD22 ASN A 26 20.332 21.476 13.689 1.00 0.00 H new ATOM 411 N THR A 27 19.899 24.833 16.723 1.00 0.00 N ATOM 412 CA THR A 27 20.346 26.191 16.313 1.00 0.00 C ATOM 413 C THR A 27 19.509 27.324 16.969 1.00 0.00 C ATOM 414 O THR A 27 18.659 27.127 17.836 1.00 0.00 O ATOM 415 CB THR A 27 20.227 26.234 14.748 1.00 0.00 C ATOM 416 OG1 THR A 27 18.942 25.857 14.286 1.00 0.00 O ATOM 417 CG2 THR A 27 21.254 25.346 14.033 1.00 0.00 C ATOM 0 H THR A 27 18.884 24.746 16.782 1.00 0.00 H new ATOM 0 HA THR A 27 21.369 26.366 16.647 1.00 0.00 H new ATOM 0 HB THR A 27 20.421 27.278 14.503 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.920 25.902 13.307 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.114 25.424 12.955 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.261 25.672 14.293 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.117 24.310 14.343 1.00 0.00 H new ATOM 425 N GLY A 28 19.813 28.547 16.559 1.00 0.00 N ATOM 426 CA GLY A 28 19.144 29.749 17.057 1.00 0.00 C ATOM 427 C GLY A 28 19.820 30.465 18.180 1.00 0.00 C ATOM 428 O GLY A 28 20.588 31.402 17.934 1.00 0.00 O ATOM 0 H GLY A 28 20.536 28.739 15.866 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.029 30.446 16.227 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.141 29.473 17.382 1.00 0.00 H new ATOM 432 N SER A 29 19.529 30.074 19.433 1.00 0.00 N ATOM 433 CA SER A 29 20.073 30.675 20.659 1.00 0.00 C ATOM 434 C SER A 29 20.382 29.611 21.725 1.00 0.00 C ATOM 435 O SER A 29 19.453 29.003 22.265 1.00 0.00 O ATOM 436 CB SER A 29 19.100 31.715 21.217 1.00 0.00 C ATOM 437 OG SER A 29 18.878 32.798 20.310 1.00 0.00 O ATOM 0 H SER A 29 18.887 29.305 19.624 1.00 0.00 H new ATOM 0 HA SER A 29 21.011 31.165 20.398 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.149 31.234 21.443 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.490 32.106 22.157 1.00 0.00 H new ATOM 0 HG SER A 29 18.249 33.435 20.709 1.00 0.00 H new ATOM 443 N GLY A 30 21.655 29.509 22.102 1.00 0.00 N ATOM 444 CA GLY A 30 22.199 28.631 23.134 1.00 0.00 C ATOM 445 C GLY A 30 23.713 28.455 22.986 1.00 0.00 C ATOM 446 O GLY A 30 24.227 28.411 21.864 1.00 0.00 O ATOM 0 H GLY A 30 22.382 30.076 21.665 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.975 29.043 24.118 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.712 27.657 23.078 1.00 0.00 H new ATOM 450 N THR A 31 24.458 28.440 24.099 1.00 0.00 N ATOM 451 CA THR A 31 25.927 28.262 24.128 1.00 0.00 C ATOM 452 C THR A 31 26.386 27.738 25.514 1.00 0.00 C ATOM 453 O THR A 31 25.834 28.190 26.509 1.00 0.00 O ATOM 454 CB THR A 31 26.662 29.554 23.695 1.00 0.00 C ATOM 455 OG1 THR A 31 28.048 29.326 23.594 1.00 0.00 O ATOM 456 CG2 THR A 31 26.454 30.769 24.608 1.00 0.00 C ATOM 0 H THR A 31 24.053 28.553 25.028 1.00 0.00 H new ATOM 0 HA THR A 31 26.200 27.502 23.396 1.00 0.00 H new ATOM 0 HB THR A 31 26.214 29.799 22.732 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.496 30.153 23.318 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.011 31.619 24.215 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.393 31.017 24.647 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.809 30.535 25.612 1.00 0.00 H new ATOM 464 N PRO A 32 27.418 26.868 25.634 1.00 0.00 N ATOM 465 CA PRO A 32 27.938 26.348 26.919 1.00 0.00 C ATOM 466 C PRO A 32 28.426 27.328 28.030 1.00 0.00 C ATOM 467 O PRO A 32 28.980 26.891 29.043 1.00 0.00 O ATOM 468 CB PRO A 32 29.069 25.372 26.536 1.00 0.00 C ATOM 469 CG PRO A 32 28.688 24.925 25.124 1.00 0.00 C ATOM 470 CD PRO A 32 28.108 26.215 24.521 1.00 0.00 C ATOM 0 HA PRO A 32 27.073 25.916 27.422 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.044 25.860 26.554 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.122 24.528 27.224 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.551 24.566 24.564 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.957 24.117 25.136 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.895 26.851 24.115 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.421 25.996 23.703 1.00 0.00 H new HETATM 478 N NH2 A 33 28.276 28.625 27.852 1.00 0.00 N TER 481 NH2 A 33