USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 hydrogens (0 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.238 (180deg=-0.238) USER MOD Single : A 2 SER OG : rot 180:sc= 0.425 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00851 USER MOD Single : A 14 ASN : amide:sc= 0.137 K(o=0.14,f=-2.1!) USER MOD Single : A 16 SER OG : rot -32:sc= 0.098 USER MOD Single : A 17 SER OG : rot 77:sc= 1.24 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00143 USER MOD Single : A 21 ASN : amide:sc= -0.164 K(o=-0.16,f=-4.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 1.19 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.556 8.762 -0.267 1.00 0.00 N ATOM 2 CA GLY A 1 5.785 9.885 -0.769 1.00 0.00 C ATOM 3 C GLY A 1 5.166 9.613 -2.129 1.00 0.00 C ATOM 4 O GLY A 1 4.848 10.543 -2.867 1.00 0.00 O ATOM 0 H2 GLY A 1 6.955 9.003 0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.995 10.125 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.430 10.761 -0.837 1.00 0.00 H new ATOM 8 N SER A 2 4.991 8.342 -2.458 1.00 0.00 N ATOM 9 CA SER A 2 4.404 7.960 -3.730 1.00 0.00 C ATOM 10 C SER A 2 3.674 6.623 -3.588 1.00 0.00 C ATOM 11 O SER A 2 3.294 6.230 -2.482 1.00 0.00 O ATOM 12 CB SER A 2 5.499 7.873 -4.803 1.00 0.00 C ATOM 13 OG SER A 2 4.943 7.805 -6.108 1.00 0.00 O ATOM 0 H SER A 2 5.248 7.557 -1.859 1.00 0.00 H new ATOM 0 HA SER A 2 3.680 8.715 -4.035 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.152 8.742 -4.729 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.117 6.994 -4.623 1.00 0.00 H new ATOM 0 HG SER A 2 5.665 7.752 -6.769 1.00 0.00 H new ATOM 19 N LEU A 3 3.490 5.927 -4.699 1.00 0.00 N ATOM 20 CA LEU A 3 2.815 4.638 -4.694 1.00 0.00 C ATOM 21 C LEU A 3 3.771 3.537 -4.256 1.00 0.00 C ATOM 22 O LEU A 3 4.874 3.420 -4.781 1.00 0.00 O ATOM 23 CB LEU A 3 2.252 4.324 -6.082 1.00 0.00 C ATOM 24 CG LEU A 3 1.246 5.343 -6.624 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.773 4.938 -8.011 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.062 5.483 -5.676 1.00 0.00 C ATOM 0 H LEU A 3 3.800 6.235 -5.620 1.00 0.00 H new ATOM 0 HA LEU A 3 1.989 4.686 -3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.082 4.248 -6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.772 3.346 -6.049 1.00 0.00 H new ATOM 0 HG LEU A 3 1.743 6.310 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.059 5.673 -8.381 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.627 4.890 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.294 3.960 -7.961 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.642 6.211 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.435 4.519 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.414 5.819 -4.701 1.00 0.00 H new ATOM 38 N CYS A 4 3.341 2.736 -3.292 1.00 0.00 N ATOM 39 CA CYS A 4 4.161 1.642 -2.785 1.00 0.00 C ATOM 40 C CYS A 4 4.193 0.481 -3.772 1.00 0.00 C ATOM 41 O CYS A 4 5.261 0.024 -4.176 1.00 0.00 O ATOM 42 CB CYS A 4 3.619 1.167 -1.435 1.00 0.00 C ATOM 43 SG CYS A 4 4.281 -0.431 -0.867 1.00 0.00 S ATOM 0 H CYS A 4 2.429 2.822 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 4 5.180 2.008 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.841 1.924 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.534 1.092 -1.501 1.00 0.00 H new ATOM 48 N GLY A 5 3.015 0.008 -4.153 1.00 0.00 N ATOM 49 CA GLY A 5 2.928 -1.099 -5.080 1.00 0.00 C ATOM 50 C GLY A 5 1.906 -2.118 -4.632 1.00 0.00 C ATOM 51 O GLY A 5 1.162 -2.666 -5.445 1.00 0.00 O ATOM 0 H GLY A 5 2.117 0.373 -3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.662 -0.726 -6.069 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.904 -1.576 -5.171 1.00 0.00 H new ATOM 55 N ASP A 6 1.867 -2.365 -3.330 1.00 0.00 N ATOM 56 CA ASP A 6 0.932 -3.327 -2.761 1.00 0.00 C ATOM 57 C ASP A 6 -0.396 -2.663 -2.464 1.00 0.00 C ATOM 58 O ASP A 6 -0.454 -1.474 -2.130 1.00 0.00 O ATOM 59 CB ASP A 6 1.471 -3.928 -1.459 1.00 0.00 C ATOM 60 CG ASP A 6 2.810 -4.608 -1.616 1.00 0.00 C ATOM 61 OD1 ASP A 6 2.921 -5.522 -2.457 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.744 -4.232 -0.878 1.00 0.00 O ATOM 0 H ASP A 6 2.473 -1.912 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 6 0.801 -4.120 -3.497 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.559 -3.138 -0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.749 -4.649 -1.075 1.00 0.00 H new ATOM 67 N THR A 7 -1.462 -3.434 -2.576 1.00 0.00 N ATOM 68 CA THR A 7 -2.794 -2.935 -2.309 1.00 0.00 C ATOM 69 C THR A 7 -3.225 -3.292 -0.891 1.00 0.00 C ATOM 70 O THR A 7 -2.973 -4.397 -0.410 1.00 0.00 O ATOM 71 CB THR A 7 -3.808 -3.487 -3.319 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.635 -4.901 -3.463 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.645 -2.812 -4.673 1.00 0.00 C ATOM 0 H THR A 7 -1.428 -4.415 -2.852 1.00 0.00 H new ATOM 0 HA THR A 7 -2.767 -1.850 -2.410 1.00 0.00 H new ATOM 0 HB THR A 7 -4.810 -3.279 -2.945 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.287 -5.246 -4.108 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.375 -3.220 -5.373 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.805 -1.739 -4.566 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.639 -2.993 -5.051 1.00 0.00 H new ATOM 81 N CYS A 8 -3.867 -2.352 -0.224 1.00 0.00 N ATOM 82 CA CYS A 8 -4.321 -2.565 1.144 1.00 0.00 C ATOM 83 C CYS A 8 -5.750 -3.090 1.165 1.00 0.00 C ATOM 84 O CYS A 8 -6.197 -3.663 2.154 1.00 0.00 O ATOM 85 CB CYS A 8 -4.210 -1.268 1.951 1.00 0.00 C ATOM 86 SG CYS A 8 -4.597 -1.438 3.724 1.00 0.00 S ATOM 0 H CYS A 8 -4.088 -1.432 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.679 -3.316 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.197 -0.879 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.881 -0.527 1.516 1.00 0.00 H new ATOM 91 N PHE A 9 -6.469 -2.888 0.068 1.00 0.00 N ATOM 92 CA PHE A 9 -7.849 -3.340 -0.022 1.00 0.00 C ATOM 93 C PHE A 9 -7.922 -4.867 -0.049 1.00 0.00 C ATOM 94 O PHE A 9 -8.926 -5.452 0.345 1.00 0.00 O ATOM 95 CB PHE A 9 -8.552 -2.710 -1.239 1.00 0.00 C ATOM 96 CG PHE A 9 -8.294 -3.367 -2.570 1.00 0.00 C ATOM 97 CD1 PHE A 9 -9.010 -4.491 -2.963 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.364 -2.838 -3.442 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.791 -5.074 -4.195 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.142 -3.414 -4.678 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.855 -4.534 -5.055 1.00 0.00 C ATOM 0 H PHE A 9 -6.121 -2.417 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.380 -3.007 0.870 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.626 -2.718 -1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.248 -1.666 -1.308 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.747 -4.914 -2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.802 -1.962 -3.154 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.351 -5.951 -4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.411 -2.988 -5.349 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.681 -4.987 -6.020 1.00 0.00 H new ATOM 111 N VAL A 10 -6.848 -5.506 -0.509 1.00 0.00 N ATOM 112 CA VAL A 10 -6.796 -6.962 -0.567 1.00 0.00 C ATOM 113 C VAL A 10 -6.470 -7.539 0.805 1.00 0.00 C ATOM 114 O VAL A 10 -7.219 -8.353 1.343 1.00 0.00 O ATOM 115 CB VAL A 10 -5.749 -7.461 -1.589 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.682 -8.982 -1.599 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.065 -6.938 -2.979 1.00 0.00 C ATOM 0 H VAL A 10 -6.006 -5.039 -0.845 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.780 -7.304 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.775 -7.077 -1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.938 -9.309 -2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.403 -9.340 -0.608 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.657 -9.387 -1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.316 -7.301 -3.683 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.051 -7.289 -3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.055 -5.848 -2.969 1.00 0.00 H new ATOM 127 N LEU A 11 -5.349 -7.109 1.365 1.00 0.00 N ATOM 128 CA LEU A 11 -4.925 -7.577 2.676 1.00 0.00 C ATOM 129 C LEU A 11 -4.072 -6.516 3.361 1.00 0.00 C ATOM 130 O LEU A 11 -4.434 -5.995 4.414 1.00 0.00 O ATOM 131 CB LEU A 11 -4.144 -8.896 2.538 1.00 0.00 C ATOM 132 CG LEU A 11 -4.082 -9.786 3.791 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.172 -9.190 4.856 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.479 -10.014 4.352 1.00 0.00 C ATOM 0 H LEU A 11 -4.716 -6.436 0.932 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.806 -7.760 3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.590 -9.475 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.124 -8.659 2.236 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.660 -10.746 3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.153 -9.846 5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.163 -9.087 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.548 -8.210 5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.417 -10.646 5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.924 -9.056 4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.098 -10.504 3.600 1.00 0.00 H new ATOM 146 N GLY A 12 -2.934 -6.208 2.757 1.00 0.00 N ATOM 147 CA GLY A 12 -2.039 -5.221 3.321 1.00 0.00 C ATOM 148 C GLY A 12 -0.635 -5.342 2.766 1.00 0.00 C ATOM 149 O GLY A 12 -0.191 -6.438 2.427 1.00 0.00 O ATOM 0 H GLY A 12 -2.614 -6.626 1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.425 -4.223 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.011 -5.335 4.405 1.00 0.00 H new ATOM 153 N CYS A 13 0.054 -4.216 2.672 1.00 0.00 N ATOM 154 CA CYS A 13 1.420 -4.179 2.162 1.00 0.00 C ATOM 155 C CYS A 13 2.398 -4.780 3.172 1.00 0.00 C ATOM 156 O CYS A 13 2.280 -4.544 4.375 1.00 0.00 O ATOM 157 CB CYS A 13 1.798 -2.735 1.839 1.00 0.00 C ATOM 158 SG CYS A 13 0.809 -1.500 2.753 1.00 0.00 S ATOM 0 H CYS A 13 -0.314 -3.305 2.945 1.00 0.00 H new ATOM 0 HA CYS A 13 1.476 -4.779 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.853 -2.584 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.676 -2.567 0.769 1.00 0.00 H new ATOM 163 N ASN A 14 3.348 -5.572 2.683 1.00 0.00 N ATOM 164 CA ASN A 14 4.325 -6.216 3.543 1.00 0.00 C ATOM 165 C ASN A 14 5.434 -5.252 3.962 1.00 0.00 C ATOM 166 O ASN A 14 6.003 -5.392 5.046 1.00 0.00 O ATOM 167 CB ASN A 14 4.929 -7.446 2.860 1.00 0.00 C ATOM 168 CG ASN A 14 5.724 -7.105 1.615 1.00 0.00 C ATOM 169 OD1 ASN A 14 5.177 -6.618 0.636 1.00 0.00 O ATOM 170 ND2 ASN A 14 7.024 -7.358 1.647 1.00 0.00 N ATOM 0 H ASN A 14 3.459 -5.781 1.691 1.00 0.00 H new ATOM 0 HA ASN A 14 3.798 -6.535 4.442 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.577 -7.965 3.567 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.128 -8.137 2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.605 -7.146 0.836 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.444 -7.765 2.483 1.00 0.00 H new ATOM 177 N ASP A 15 5.753 -4.289 3.102 1.00 0.00 N ATOM 178 CA ASP A 15 6.807 -3.322 3.403 1.00 0.00 C ATOM 179 C ASP A 15 6.381 -2.430 4.568 1.00 0.00 C ATOM 180 O ASP A 15 5.304 -1.834 4.543 1.00 0.00 O ATOM 181 CB ASP A 15 7.126 -2.466 2.173 1.00 0.00 C ATOM 182 CG ASP A 15 8.437 -1.705 2.302 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.662 -1.057 3.344 1.00 0.00 O ATOM 184 OD2 ASP A 15 9.241 -1.733 1.346 1.00 0.00 O ATOM 0 H ASP A 15 5.301 -4.157 2.197 1.00 0.00 H new ATOM 0 HA ASP A 15 7.707 -3.869 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.170 -3.107 1.292 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.315 -1.756 2.011 1.00 0.00 H new ATOM 189 N SER A 16 7.230 -2.356 5.586 1.00 0.00 N ATOM 190 CA SER A 16 6.954 -1.558 6.779 1.00 0.00 C ATOM 191 C SER A 16 6.976 -0.058 6.485 1.00 0.00 C ATOM 192 O SER A 16 6.502 0.745 7.289 1.00 0.00 O ATOM 193 CB SER A 16 7.967 -1.895 7.877 1.00 0.00 C ATOM 194 OG SER A 16 7.668 -1.214 9.084 1.00 0.00 O ATOM 0 H SER A 16 8.125 -2.844 5.610 1.00 0.00 H new ATOM 0 HA SER A 16 5.949 -1.808 7.118 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.968 -2.970 8.055 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.969 -1.626 7.544 1.00 0.00 H new ATOM 0 HG SER A 16 7.261 -0.347 8.878 1.00 0.00 H new ATOM 200 N SER A 17 7.530 0.315 5.345 1.00 0.00 N ATOM 201 CA SER A 17 7.616 1.716 4.961 1.00 0.00 C ATOM 202 C SER A 17 6.358 2.131 4.205 1.00 0.00 C ATOM 203 O SER A 17 6.096 3.319 4.007 1.00 0.00 O ATOM 204 CB SER A 17 8.848 1.943 4.087 1.00 0.00 C ATOM 205 OG SER A 17 9.895 1.058 4.450 1.00 0.00 O ATOM 0 H SER A 17 7.929 -0.334 4.666 1.00 0.00 H new ATOM 0 HA SER A 17 7.703 2.323 5.862 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.588 1.795 3.039 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.186 2.974 4.189 1.00 0.00 H new ATOM 0 HG SER A 17 9.710 0.166 4.088 1.00 0.00 H new ATOM 211 N CYS A 18 5.587 1.142 3.784 1.00 0.00 N ATOM 212 CA CYS A 18 4.361 1.394 3.051 1.00 0.00 C ATOM 213 C CYS A 18 3.188 1.555 4.002 1.00 0.00 C ATOM 214 O CYS A 18 2.898 0.668 4.802 1.00 0.00 O ATOM 215 CB CYS A 18 4.080 0.249 2.080 1.00 0.00 C ATOM 216 SG CYS A 18 5.347 0.044 0.791 1.00 0.00 S ATOM 0 H CYS A 18 5.791 0.155 3.939 1.00 0.00 H new ATOM 0 HA CYS A 18 4.487 2.320 2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.997 -0.680 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.115 0.420 1.603 1.00 0.00 H new ATOM 221 N SER A 19 2.499 2.676 3.899 1.00 0.00 N ATOM 222 CA SER A 19 1.347 2.918 4.737 1.00 0.00 C ATOM 223 C SER A 19 0.124 2.321 4.067 1.00 0.00 C ATOM 224 O SER A 19 -0.088 2.509 2.862 1.00 0.00 O ATOM 225 CB SER A 19 1.146 4.408 4.961 1.00 0.00 C ATOM 226 OG SER A 19 2.381 5.102 4.887 1.00 0.00 O ATOM 0 H SER A 19 2.718 3.428 3.246 1.00 0.00 H new ATOM 0 HA SER A 19 1.504 2.452 5.710 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.457 4.802 4.214 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.688 4.575 5.936 1.00 0.00 H new ATOM 0 HG SER A 19 2.228 6.059 5.032 1.00 0.00 H new ATOM 232 N CYS A 20 -0.662 1.600 4.839 1.00 0.00 N ATOM 233 CA CYS A 20 -1.861 0.962 4.320 1.00 0.00 C ATOM 234 C CYS A 20 -2.917 2.007 3.998 1.00 0.00 C ATOM 235 O CYS A 20 -3.290 2.813 4.852 1.00 0.00 O ATOM 236 CB CYS A 20 -2.406 -0.055 5.325 1.00 0.00 C ATOM 237 SG CYS A 20 -2.783 -1.687 4.602 1.00 0.00 S ATOM 0 H CYS A 20 -0.494 1.439 5.832 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.602 0.434 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.678 -0.184 6.126 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.312 0.348 5.778 1.00 0.00 H new ATOM 242 N ASN A 21 -3.385 1.989 2.765 1.00 0.00 N ATOM 243 CA ASN A 21 -4.388 2.916 2.306 1.00 0.00 C ATOM 244 C ASN A 21 -5.181 2.241 1.204 1.00 0.00 C ATOM 245 O ASN A 21 -4.678 1.341 0.530 1.00 0.00 O ATOM 246 CB ASN A 21 -3.739 4.205 1.791 1.00 0.00 C ATOM 247 CG ASN A 21 -4.676 5.399 1.855 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.787 5.367 1.336 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.229 6.466 2.498 1.00 0.00 N ATOM 0 H ASN A 21 -3.076 1.326 2.054 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.048 3.190 3.129 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.846 4.417 2.379 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.415 4.057 0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.814 7.298 2.574 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.299 6.456 2.917 1.00 0.00 H new ATOM 256 N TYR A 22 -6.408 2.652 1.028 1.00 0.00 N ATOM 257 CA TYR A 22 -7.257 2.076 0.005 1.00 0.00 C ATOM 258 C TYR A 22 -7.257 2.953 -1.238 1.00 0.00 C ATOM 259 O TYR A 22 -7.391 4.170 -1.151 1.00 0.00 O ATOM 260 CB TYR A 22 -8.686 1.881 0.523 1.00 0.00 C ATOM 261 CG TYR A 22 -8.850 0.696 1.456 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.983 0.492 2.524 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.877 -0.219 1.264 1.00 0.00 C ATOM 264 CE1 TYR A 22 -8.134 -0.589 3.371 1.00 0.00 C ATOM 265 CE2 TYR A 22 -10.036 -1.302 2.109 1.00 0.00 C ATOM 266 CZ TYR A 22 -9.162 -1.482 3.159 1.00 0.00 C ATOM 267 OH TYR A 22 -9.317 -2.559 4.000 1.00 0.00 O ATOM 0 H TYR A 22 -6.849 3.387 1.580 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.856 1.097 -0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.999 2.786 1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.356 1.755 -0.328 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.177 1.191 2.694 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.563 -0.082 0.441 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.450 -0.733 4.195 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.841 -2.003 1.947 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.089 -3.090 3.713 1.00 0.00 H new ATOM 277 N PRO A 23 -7.094 2.340 -2.417 1.00 0.00 N ATOM 278 CA PRO A 23 -6.932 0.897 -2.551 1.00 0.00 C ATOM 279 C PRO A 23 -5.475 0.422 -2.444 1.00 0.00 C ATOM 280 O PRO A 23 -5.217 -0.732 -2.095 1.00 0.00 O ATOM 281 CB PRO A 23 -7.479 0.637 -3.952 1.00 0.00 C ATOM 282 CG PRO A 23 -7.194 1.887 -4.724 1.00 0.00 C ATOM 283 CD PRO A 23 -7.071 3.015 -3.725 1.00 0.00 C ATOM 0 HA PRO A 23 -7.439 0.357 -1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.996 -0.227 -4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.548 0.427 -3.924 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.274 1.782 -5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.994 2.090 -5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.147 3.575 -3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.893 3.725 -3.822 1.00 0.00 H new ATOM 291 N ILE A 24 -4.534 1.301 -2.770 1.00 0.00 N ATOM 292 CA ILE A 24 -3.111 0.955 -2.740 1.00 0.00 C ATOM 293 C ILE A 24 -2.376 1.617 -1.575 1.00 0.00 C ATOM 294 O ILE A 24 -2.825 2.620 -1.028 1.00 0.00 O ATOM 295 CB ILE A 24 -2.388 1.329 -4.062 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.215 2.853 -4.212 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.134 0.756 -5.259 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.496 3.614 -4.494 1.00 0.00 C ATOM 0 H ILE A 24 -4.727 2.260 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.081 -0.127 -2.610 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.391 0.890 -4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.770 3.246 -3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.509 3.047 -5.019 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.613 1.028 -6.177 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.178 -0.330 -5.175 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.147 1.159 -5.284 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.275 4.678 -4.583 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.935 3.255 -5.425 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.200 3.457 -3.677 1.00 0.00 H new ATOM 310 N CYS A 25 -1.231 1.048 -1.218 1.00 0.00 N ATOM 311 CA CYS A 25 -0.413 1.571 -0.131 1.00 0.00 C ATOM 312 C CYS A 25 0.517 2.662 -0.642 1.00 0.00 C ATOM 313 O CYS A 25 0.905 2.663 -1.814 1.00 0.00 O ATOM 314 CB CYS A 25 0.427 0.455 0.490 1.00 0.00 C ATOM 315 SG CYS A 25 -0.522 -0.819 1.378 1.00 0.00 S ATOM 0 H CYS A 25 -0.846 0.218 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.082 1.986 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.004 -0.027 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.143 0.901 1.181 1.00 0.00 H new ATOM 320 N VAL A 26 0.881 3.585 0.239 1.00 0.00 N ATOM 321 CA VAL A 26 1.772 4.678 -0.130 1.00 0.00 C ATOM 322 C VAL A 26 3.144 4.500 0.514 1.00 0.00 C ATOM 323 O VAL A 26 3.248 4.077 1.663 1.00 0.00 O ATOM 324 CB VAL A 26 1.186 6.055 0.254 1.00 0.00 C ATOM 325 CG1 VAL A 26 -0.034 6.371 -0.598 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.830 6.107 1.733 1.00 0.00 C ATOM 0 H VAL A 26 0.574 3.599 1.212 1.00 0.00 H new ATOM 0 HA VAL A 26 1.879 4.649 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 26 1.949 6.810 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.434 7.344 -0.314 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.251 6.389 -1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.795 5.606 -0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.420 7.088 1.974 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.089 5.339 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.725 5.931 2.329 1.00 0.00 H new ATOM 336 N LYS A 27 4.189 4.815 -0.236 1.00 0.00 N ATOM 337 CA LYS A 27 5.556 4.691 0.254 1.00 0.00 C ATOM 338 C LYS A 27 6.457 5.703 -0.436 1.00 0.00 C ATOM 339 O LYS A 27 6.268 5.993 -1.616 1.00 0.00 O ATOM 340 CB LYS A 27 6.095 3.280 0.010 1.00 0.00 C ATOM 341 CG LYS A 27 7.510 3.077 0.527 1.00 0.00 C ATOM 342 CD LYS A 27 8.099 1.760 0.054 1.00 0.00 C ATOM 343 CE LYS A 27 9.547 1.616 0.485 1.00 0.00 C ATOM 344 NZ LYS A 27 10.130 0.330 0.029 1.00 0.00 N ATOM 0 H LYS A 27 4.117 5.161 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 27 5.548 4.885 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.434 2.558 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.073 3.071 -1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.141 3.899 0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.506 3.103 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.514 0.933 0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.033 1.699 -1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.131 2.443 0.082 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.611 1.680 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.103 0.245 0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.558 -0.459 0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.138 0.302 -1.011 1.00 0.00 H new ATOM 358 N ASP A 28 7.433 6.222 0.309 1.00 0.00 N ATOM 359 CA ASP A 28 8.399 7.197 -0.208 1.00 0.00 C ATOM 360 C ASP A 28 7.695 8.393 -0.844 1.00 0.00 C ATOM 361 O ASP A 28 8.168 8.968 -1.824 1.00 0.00 O ATOM 362 CB ASP A 28 9.348 6.537 -1.219 1.00 0.00 C ATOM 363 CG ASP A 28 10.127 5.380 -0.618 1.00 0.00 C ATOM 364 OD1 ASP A 28 10.794 5.586 0.417 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.065 4.261 -1.174 1.00 0.00 O ATOM 0 H ASP A 28 7.578 5.979 1.289 1.00 0.00 H new ATOM 0 HA ASP A 28 8.985 7.560 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.772 6.178 -2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.047 7.283 -1.597 1.00 0.00 H new TER 370 ASP A 28