USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -158:sc= 1.88 (180deg=1.46) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 1.21 (180deg=1.07) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.0375 (180deg=-0.616) USER MOD Single : A 11 ASN : amide:sc= -2.06 K(o=-2.1,f=-8.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -5.25! C(o=-5.3!,f=-4.1!) USER MOD Single : A 27 MET CE :methyl -122:sc= -0.294 (180deg=-0.873) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.158 4.080 -4.939 1.00 0.00 N ATOM 2 CA GLY A 1 -11.119 2.865 -4.072 1.00 0.00 C ATOM 3 C GLY A 1 -9.692 2.303 -4.033 1.00 0.00 C ATOM 4 O GLY A 1 -8.797 2.912 -3.482 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.126 4.458 -4.963 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.514 4.801 -4.555 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.861 3.828 -5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.449 3.115 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.807 2.111 -4.455 1.00 0.00 H new ATOM 10 N CYS A 2 -9.479 1.149 -4.616 1.00 0.00 N ATOM 11 CA CYS A 2 -8.108 0.529 -4.621 1.00 0.00 C ATOM 12 C CYS A 2 -7.092 1.451 -5.314 1.00 0.00 C ATOM 13 O CYS A 2 -7.416 2.137 -6.271 1.00 0.00 O ATOM 14 CB CYS A 2 -8.270 -0.776 -5.413 1.00 0.00 C ATOM 15 SG CYS A 2 -6.858 -1.861 -5.105 1.00 0.00 S ATOM 0 H CYS A 2 -10.197 0.603 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.735 0.359 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.194 -1.276 -5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.347 -0.558 -6.478 1.00 0.00 H new ATOM 20 N LYS A 3 -5.865 1.470 -4.843 1.00 0.00 N ATOM 21 CA LYS A 3 -4.824 2.345 -5.477 1.00 0.00 C ATOM 22 C LYS A 3 -3.511 1.577 -5.670 1.00 0.00 C ATOM 23 O LYS A 3 -3.405 0.408 -5.353 1.00 0.00 O ATOM 24 CB LYS A 3 -4.613 3.522 -4.512 1.00 0.00 C ATOM 25 CG LYS A 3 -5.968 4.089 -4.074 1.00 0.00 C ATOM 26 CD LYS A 3 -5.796 5.530 -3.582 1.00 0.00 C ATOM 27 CE LYS A 3 -6.881 5.852 -2.547 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.273 5.524 -1.228 1.00 0.00 N ATOM 0 H LYS A 3 -5.540 0.919 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.144 2.684 -6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.049 3.192 -3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.023 4.300 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.670 4.061 -4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.391 3.473 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.808 5.659 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.863 6.222 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.173 6.901 -2.596 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.781 5.262 -2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.026 5.356 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.688 4.669 -1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.679 6.318 -0.912 1.00 0.00 H new ATOM 42 N LEU A 4 -2.518 2.239 -6.202 1.00 0.00 N ATOM 43 CA LEU A 4 -1.202 1.579 -6.447 1.00 0.00 C ATOM 44 C LEU A 4 -0.237 1.841 -5.268 1.00 0.00 C ATOM 45 O LEU A 4 -0.614 1.711 -4.118 1.00 0.00 O ATOM 46 CB LEU A 4 -0.685 2.208 -7.755 1.00 0.00 C ATOM 47 CG LEU A 4 -1.470 1.671 -8.963 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.604 0.153 -8.876 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.863 2.301 -8.997 1.00 0.00 C ATOM 0 H LEU A 4 -2.563 3.219 -6.480 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.285 0.495 -6.530 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.781 3.293 -7.706 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.375 1.987 -7.877 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.929 1.930 -9.873 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.162 -0.213 -9.738 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.613 -0.300 -8.867 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.133 -0.114 -7.961 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.415 1.917 -9.855 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.398 2.052 -8.080 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.771 3.384 -9.080 1.00 0.00 H new ATOM 61 N THR A 5 1.002 2.180 -5.544 1.00 0.00 N ATOM 62 CA THR A 5 1.998 2.422 -4.455 1.00 0.00 C ATOM 63 C THR A 5 1.916 3.870 -3.932 1.00 0.00 C ATOM 64 O THR A 5 1.421 4.113 -2.852 1.00 0.00 O ATOM 65 CB THR A 5 3.372 2.145 -5.102 1.00 0.00 C ATOM 66 OG1 THR A 5 3.215 1.267 -6.220 1.00 0.00 O ATOM 67 CG2 THR A 5 4.306 1.499 -4.077 1.00 0.00 C ATOM 0 H THR A 5 1.367 2.300 -6.489 1.00 0.00 H new ATOM 0 HA THR A 5 1.815 1.783 -3.591 1.00 0.00 H new ATOM 0 HB THR A 5 3.801 3.088 -5.440 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.090 1.096 -6.627 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.274 1.305 -4.538 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.436 2.171 -3.229 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.874 0.559 -3.732 1.00 0.00 H new ATOM 75 N PHE A 6 2.405 4.830 -4.678 1.00 0.00 N ATOM 76 CA PHE A 6 2.374 6.253 -4.204 1.00 0.00 C ATOM 77 C PHE A 6 0.960 6.856 -4.266 1.00 0.00 C ATOM 78 O PHE A 6 0.784 8.013 -4.601 1.00 0.00 O ATOM 79 CB PHE A 6 3.334 7.008 -5.134 1.00 0.00 C ATOM 80 CG PHE A 6 4.420 7.657 -4.311 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.228 6.870 -3.473 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.625 9.043 -4.384 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.232 7.469 -2.709 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.630 9.640 -3.620 1.00 0.00 C ATOM 85 CZ PHE A 6 6.436 8.853 -2.783 1.00 0.00 C ATOM 0 H PHE A 6 2.826 4.691 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 6 2.671 6.323 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.772 6.321 -5.858 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.790 7.764 -5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.073 5.803 -3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.006 9.648 -5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.851 6.866 -2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.787 10.707 -3.673 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.215 9.315 -2.195 1.00 0.00 H new ATOM 95 N TRP A 7 -0.051 6.101 -3.910 1.00 0.00 N ATOM 96 CA TRP A 7 -1.429 6.649 -3.907 1.00 0.00 C ATOM 97 C TRP A 7 -1.837 6.875 -2.456 1.00 0.00 C ATOM 98 O TRP A 7 -1.871 5.938 -1.682 1.00 0.00 O ATOM 99 CB TRP A 7 -2.294 5.569 -4.543 1.00 0.00 C ATOM 100 CG TRP A 7 -2.024 5.518 -6.011 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.801 5.389 -6.571 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.973 5.578 -7.114 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.938 5.388 -7.945 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.259 5.496 -8.329 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.376 5.698 -7.173 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.907 5.530 -9.564 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.033 5.732 -8.415 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.300 5.647 -9.608 1.00 0.00 C ATOM 0 H TRP A 7 0.027 5.126 -3.621 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.524 7.592 -4.446 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.080 4.602 -4.089 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.348 5.779 -4.363 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.131 5.301 -6.032 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.157 5.316 -8.597 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.949 5.764 -6.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.337 5.466 -10.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.108 5.824 -8.451 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.811 5.672 -10.559 1.00 0.00 H new ATOM 119 N LYS A 8 -2.109 8.102 -2.076 1.00 0.00 N ATOM 120 CA LYS A 8 -2.485 8.402 -0.662 1.00 0.00 C ATOM 121 C LYS A 8 -3.383 7.297 -0.097 1.00 0.00 C ATOM 122 O LYS A 8 -4.568 7.225 -0.397 1.00 0.00 O ATOM 123 CB LYS A 8 -3.233 9.739 -0.724 1.00 0.00 C ATOM 124 CG LYS A 8 -3.420 10.289 0.689 1.00 0.00 C ATOM 125 CD LYS A 8 -2.139 10.991 1.148 1.00 0.00 C ATOM 126 CE LYS A 8 -2.204 11.234 2.660 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.947 10.648 3.204 1.00 0.00 N ATOM 0 H LYS A 8 -2.085 8.914 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.615 8.455 -0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.675 10.451 -1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.203 9.603 -1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.256 10.989 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.667 9.478 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.270 10.381 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.022 11.938 0.621 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.272 12.298 2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.082 10.759 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.975 10.670 4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.855 9.664 2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.133 11.200 2.868 1.00 0.00 H new ATOM 141 N CYS A 9 -2.824 6.425 0.694 1.00 0.00 N ATOM 142 CA CYS A 9 -3.642 5.307 1.261 1.00 0.00 C ATOM 143 C CYS A 9 -3.874 5.495 2.758 1.00 0.00 C ATOM 144 O CYS A 9 -3.147 6.201 3.428 1.00 0.00 O ATOM 145 CB CYS A 9 -2.842 4.017 1.007 1.00 0.00 C ATOM 146 SG CYS A 9 -1.097 4.248 1.445 1.00 0.00 S ATOM 0 H CYS A 9 -1.843 6.434 0.974 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.625 5.273 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.264 3.200 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.924 3.733 -0.042 1.00 0.00 H new ATOM 151 N LYS A 10 -4.882 4.850 3.283 1.00 0.00 N ATOM 152 CA LYS A 10 -5.173 4.956 4.745 1.00 0.00 C ATOM 153 C LYS A 10 -4.497 3.783 5.458 1.00 0.00 C ATOM 154 O LYS A 10 -3.710 3.959 6.371 1.00 0.00 O ATOM 155 CB LYS A 10 -6.701 4.849 4.869 1.00 0.00 C ATOM 156 CG LYS A 10 -7.357 6.195 4.536 1.00 0.00 C ATOM 157 CD LYS A 10 -8.592 6.406 5.427 1.00 0.00 C ATOM 158 CE LYS A 10 -9.874 6.122 4.626 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.811 4.674 4.263 1.00 0.00 N ATOM 0 H LYS A 10 -5.520 4.251 2.760 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.807 5.883 5.186 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.074 4.078 4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.970 4.546 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.644 7.005 4.689 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.647 6.219 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.542 5.747 6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.608 7.429 5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.762 6.339 5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.925 6.747 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.756 4.346 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.147 4.543 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.487 4.124 5.084 1.00 0.00 H new ATOM 173 N ASN A 11 -4.791 2.591 5.021 1.00 0.00 N ATOM 174 CA ASN A 11 -4.174 1.376 5.625 1.00 0.00 C ATOM 175 C ASN A 11 -3.346 0.647 4.561 1.00 0.00 C ATOM 176 O ASN A 11 -3.302 1.058 3.417 1.00 0.00 O ATOM 177 CB ASN A 11 -5.350 0.517 6.109 1.00 0.00 C ATOM 178 CG ASN A 11 -6.280 0.169 4.943 1.00 0.00 C ATOM 179 OD1 ASN A 11 -6.765 1.042 4.250 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.563 -1.073 4.698 1.00 0.00 N ATOM 0 H ASN A 11 -5.443 2.404 4.259 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.500 1.608 6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.975 -0.398 6.567 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.907 1.053 6.878 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.188 -1.311 3.928 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.160 -1.811 5.275 1.00 0.00 H new ATOM 187 N LYS A 12 -2.675 -0.413 4.922 1.00 0.00 N ATOM 188 CA LYS A 12 -1.837 -1.141 3.919 1.00 0.00 C ATOM 189 C LYS A 12 -2.675 -2.119 3.071 1.00 0.00 C ATOM 190 O LYS A 12 -2.215 -2.603 2.057 1.00 0.00 O ATOM 191 CB LYS A 12 -0.786 -1.884 4.750 1.00 0.00 C ATOM 192 CG LYS A 12 -1.404 -3.114 5.423 1.00 0.00 C ATOM 193 CD LYS A 12 -0.351 -3.804 6.296 1.00 0.00 C ATOM 194 CE LYS A 12 0.323 -4.935 5.504 1.00 0.00 C ATOM 195 NZ LYS A 12 1.287 -5.564 6.451 1.00 0.00 N ATOM 0 H LYS A 12 -2.669 -0.807 5.863 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.385 -0.456 3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.042 -2.190 4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.374 -1.217 5.507 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.258 -2.818 6.032 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.776 -3.806 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.396 -3.080 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.818 -4.206 7.195 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.411 -5.660 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.835 -4.547 4.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.782 -6.345 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.980 -4.854 6.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.773 -5.933 7.276 1.00 0.00 H new ATOM 209 N LYS A 13 -3.885 -2.426 3.469 1.00 0.00 N ATOM 210 CA LYS A 13 -4.710 -3.383 2.664 1.00 0.00 C ATOM 211 C LYS A 13 -5.598 -2.653 1.635 1.00 0.00 C ATOM 212 O LYS A 13 -6.437 -3.269 1.003 1.00 0.00 O ATOM 213 CB LYS A 13 -5.584 -4.121 3.686 1.00 0.00 C ATOM 214 CG LYS A 13 -4.710 -4.999 4.592 1.00 0.00 C ATOM 215 CD LYS A 13 -5.557 -6.130 5.188 1.00 0.00 C ATOM 216 CE LYS A 13 -5.817 -5.851 6.676 1.00 0.00 C ATOM 217 NZ LYS A 13 -6.961 -6.730 7.051 1.00 0.00 N ATOM 0 H LYS A 13 -4.335 -2.060 4.308 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.074 -4.057 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.138 -3.402 4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.320 -4.737 3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.880 -5.415 4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.277 -4.397 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.503 -6.211 4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.042 -7.084 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.936 -6.075 7.277 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.058 -4.801 6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.192 -6.590 8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.789 -6.490 6.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.702 -7.724 6.891 1.00 0.00 H new ATOM 231 N GLU A 14 -5.434 -1.361 1.454 1.00 0.00 N ATOM 232 CA GLU A 14 -6.289 -0.640 0.452 1.00 0.00 C ATOM 233 C GLU A 14 -5.579 -0.543 -0.912 1.00 0.00 C ATOM 234 O GLU A 14 -6.212 -0.322 -1.930 1.00 0.00 O ATOM 235 CB GLU A 14 -6.560 0.747 1.048 1.00 0.00 C ATOM 236 CG GLU A 14 -5.294 1.600 1.045 1.00 0.00 C ATOM 237 CD GLU A 14 -5.626 2.962 0.452 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.282 3.738 1.129 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.224 3.215 -0.669 1.00 0.00 O ATOM 0 H GLU A 14 -4.756 -0.782 1.949 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.222 -1.172 0.266 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.341 1.247 0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.930 0.643 2.068 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.911 1.712 2.059 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.512 1.114 0.462 1.00 0.00 H new ATOM 246 N CYS A 15 -4.279 -0.723 -0.951 1.00 0.00 N ATOM 247 CA CYS A 15 -3.560 -0.663 -2.261 1.00 0.00 C ATOM 248 C CYS A 15 -3.763 -1.991 -3.013 1.00 0.00 C ATOM 249 O CYS A 15 -3.733 -3.052 -2.422 1.00 0.00 O ATOM 250 CB CYS A 15 -2.076 -0.449 -1.926 1.00 0.00 C ATOM 251 SG CYS A 15 -1.858 1.100 -1.007 1.00 0.00 S ATOM 0 H CYS A 15 -3.690 -0.907 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.932 0.140 -2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.705 -1.286 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.489 -0.421 -2.844 1.00 0.00 H new ATOM 256 N CYS A 16 -3.976 -1.945 -4.307 1.00 0.00 N ATOM 257 CA CYS A 16 -4.187 -3.215 -5.077 1.00 0.00 C ATOM 258 C CYS A 16 -2.983 -4.138 -4.902 1.00 0.00 C ATOM 259 O CYS A 16 -3.124 -5.271 -4.494 1.00 0.00 O ATOM 260 CB CYS A 16 -4.346 -2.802 -6.543 1.00 0.00 C ATOM 261 SG CYS A 16 -5.647 -1.546 -6.692 1.00 0.00 S ATOM 0 H CYS A 16 -4.013 -1.089 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.064 -3.759 -4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.403 -2.409 -6.924 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.597 -3.672 -7.150 1.00 0.00 H new ATOM 266 N GLY A 17 -1.798 -3.661 -5.182 1.00 0.00 N ATOM 267 CA GLY A 17 -0.590 -4.512 -5.001 1.00 0.00 C ATOM 268 C GLY A 17 -0.255 -4.529 -3.514 1.00 0.00 C ATOM 269 O GLY A 17 0.250 -3.556 -2.995 1.00 0.00 O ATOM 0 H GLY A 17 -1.617 -2.719 -5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.777 -5.523 -5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.246 -4.117 -5.577 1.00 0.00 H new ATOM 273 N TRP A 18 -0.561 -5.610 -2.830 1.00 0.00 N ATOM 274 CA TRP A 18 -0.288 -5.714 -1.353 1.00 0.00 C ATOM 275 C TRP A 18 1.003 -4.981 -0.967 1.00 0.00 C ATOM 276 O TRP A 18 2.096 -5.518 -1.039 1.00 0.00 O ATOM 277 CB TRP A 18 -0.156 -7.213 -1.072 1.00 0.00 C ATOM 278 CG TRP A 18 -1.451 -7.748 -0.528 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.243 -7.117 0.372 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.113 -9.009 -0.836 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.345 -7.912 0.630 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.310 -9.086 -0.087 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.791 -10.086 -1.689 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.156 -10.193 -0.176 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.640 -11.201 -1.779 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.820 -11.252 -1.025 1.00 0.00 C ATOM 0 H TRP A 18 -0.995 -6.438 -3.238 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.085 -5.252 -0.770 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.110 -7.741 -1.988 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.649 -7.388 -0.358 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.046 -6.152 0.815 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.094 -7.658 1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.885 -10.053 -2.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.064 -10.231 0.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.383 -12.022 -2.432 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.471 -12.111 -1.100 1.00 0.00 H new ATOM 297 N ASN A 19 0.871 -3.749 -0.573 1.00 0.00 N ATOM 298 CA ASN A 19 2.061 -2.934 -0.190 1.00 0.00 C ATOM 299 C ASN A 19 1.900 -2.403 1.236 1.00 0.00 C ATOM 300 O ASN A 19 1.042 -2.839 1.979 1.00 0.00 O ATOM 301 CB ASN A 19 2.065 -1.781 -1.195 1.00 0.00 C ATOM 302 CG ASN A 19 3.455 -1.625 -1.799 1.00 0.00 C ATOM 303 OD1 ASN A 19 4.035 -2.577 -2.280 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.019 -0.456 -1.793 1.00 0.00 N ATOM 0 H ASN A 19 -0.022 -3.262 -0.498 1.00 0.00 H new ATOM 0 HA ASN A 19 2.989 -3.506 -0.209 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.336 -1.971 -1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.767 -0.856 -0.702 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.950 -0.337 -2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.531 0.343 -1.389 1.00 0.00 H new ATOM 311 N ALA A 20 2.716 -1.462 1.626 1.00 0.00 N ATOM 312 CA ALA A 20 2.605 -0.904 3.005 1.00 0.00 C ATOM 313 C ALA A 20 2.358 0.607 2.969 1.00 0.00 C ATOM 314 O ALA A 20 3.147 1.356 2.422 1.00 0.00 O ATOM 315 CB ALA A 20 3.958 -1.187 3.654 1.00 0.00 C ATOM 0 H ALA A 20 3.454 -1.056 1.051 1.00 0.00 H new ATOM 0 HA ALA A 20 1.772 -1.349 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.959 -0.806 4.675 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.137 -2.262 3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.745 -0.695 3.083 1.00 0.00 H new ATOM 321 N CYS A 21 1.295 1.062 3.575 1.00 0.00 N ATOM 322 CA CYS A 21 1.028 2.533 3.611 1.00 0.00 C ATOM 323 C CYS A 21 1.916 3.132 4.706 1.00 0.00 C ATOM 324 O CYS A 21 1.499 3.284 5.838 1.00 0.00 O ATOM 325 CB CYS A 21 -0.464 2.663 3.957 1.00 0.00 C ATOM 326 SG CYS A 21 -1.067 4.301 3.468 1.00 0.00 S ATOM 0 H CYS A 21 0.600 0.483 4.046 1.00 0.00 H new ATOM 0 HA CYS A 21 1.245 3.051 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.034 1.888 3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.613 2.515 5.027 1.00 0.00 H new ATOM 331 N ALA A 22 3.158 3.408 4.388 1.00 0.00 N ATOM 332 CA ALA A 22 4.106 3.926 5.421 1.00 0.00 C ATOM 333 C ALA A 22 4.321 5.435 5.317 1.00 0.00 C ATOM 334 O ALA A 22 3.898 6.187 6.175 1.00 0.00 O ATOM 335 CB ALA A 22 5.411 3.176 5.138 1.00 0.00 C ATOM 0 H ALA A 22 3.556 3.296 3.455 1.00 0.00 H new ATOM 0 HA ALA A 22 3.723 3.764 6.429 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.174 3.491 5.850 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.243 2.104 5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.747 3.399 4.125 1.00 0.00 H new ATOM 341 N LEU A 23 4.997 5.884 4.298 1.00 0.00 N ATOM 342 CA LEU A 23 5.268 7.351 4.163 1.00 0.00 C ATOM 343 C LEU A 23 4.004 8.086 3.694 1.00 0.00 C ATOM 344 O LEU A 23 4.025 8.807 2.721 1.00 0.00 O ATOM 345 CB LEU A 23 6.377 7.444 3.097 1.00 0.00 C ATOM 346 CG LEU A 23 7.770 7.161 3.704 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.667 6.235 4.918 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.652 6.485 2.652 1.00 0.00 C ATOM 0 H LEU A 23 5.376 5.303 3.550 1.00 0.00 H new ATOM 0 HA LEU A 23 5.564 7.809 5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.176 6.731 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.369 8.437 2.648 1.00 0.00 H new ATOM 0 HG LEU A 23 8.201 8.111 4.020 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.663 6.054 5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.044 6.703 5.681 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.221 5.288 4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.636 6.284 3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.193 5.547 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.757 7.142 1.789 1.00 0.00 H new ATOM 360 N GLY A 24 2.898 7.900 4.372 1.00 0.00 N ATOM 361 CA GLY A 24 1.633 8.574 3.950 1.00 0.00 C ATOM 362 C GLY A 24 1.099 7.939 2.656 1.00 0.00 C ATOM 363 O GLY A 24 0.085 8.368 2.127 1.00 0.00 O ATOM 0 H GLY A 24 2.818 7.310 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.887 8.490 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.814 9.638 3.794 1.00 0.00 H new ATOM 367 N ILE A 25 1.764 6.919 2.149 1.00 0.00 N ATOM 368 CA ILE A 25 1.305 6.241 0.893 1.00 0.00 C ATOM 369 C ILE A 25 1.803 4.788 0.897 1.00 0.00 C ATOM 370 O ILE A 25 2.471 4.365 1.823 1.00 0.00 O ATOM 371 CB ILE A 25 1.957 6.987 -0.285 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.591 8.312 0.150 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.903 7.273 -1.345 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.171 9.023 -1.073 1.00 0.00 C ATOM 0 H ILE A 25 2.612 6.527 2.558 1.00 0.00 H new ATOM 0 HA ILE A 25 0.218 6.250 0.816 1.00 0.00 H new ATOM 0 HB ILE A 25 2.746 6.348 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.845 8.944 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.376 8.129 0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.362 7.801 -2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.478 6.333 -1.699 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.113 7.889 -0.916 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.623 9.966 -0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.929 8.391 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.375 9.219 -1.791 1.00 0.00 H new ATOM 386 N CYS A 26 1.530 4.031 -0.132 1.00 0.00 N ATOM 387 CA CYS A 26 2.037 2.625 -0.156 1.00 0.00 C ATOM 388 C CYS A 26 3.455 2.619 -0.720 1.00 0.00 C ATOM 389 O CYS A 26 3.676 3.079 -1.818 1.00 0.00 O ATOM 390 CB CYS A 26 1.086 1.851 -1.079 1.00 0.00 C ATOM 391 SG CYS A 26 -0.075 0.883 -0.075 1.00 0.00 S ATOM 0 H CYS A 26 0.987 4.318 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 26 2.068 2.176 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.540 2.543 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.655 1.191 -1.734 1.00 0.00 H new ATOM 396 N MET A 27 4.421 2.113 0.009 1.00 0.00 N ATOM 397 CA MET A 27 5.818 2.106 -0.533 1.00 0.00 C ATOM 398 C MET A 27 6.638 0.909 -0.003 1.00 0.00 C ATOM 399 O MET A 27 6.853 -0.037 -0.734 1.00 0.00 O ATOM 400 CB MET A 27 6.418 3.446 -0.089 1.00 0.00 C ATOM 401 CG MET A 27 6.300 4.466 -1.221 1.00 0.00 C ATOM 402 SD MET A 27 7.893 4.596 -2.078 1.00 0.00 S ATOM 403 CE MET A 27 8.717 5.676 -0.879 1.00 0.00 C ATOM 0 H MET A 27 4.307 1.711 0.940 1.00 0.00 H new ATOM 0 HA MET A 27 5.829 1.993 -1.617 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.900 3.811 0.798 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.464 3.313 0.186 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.521 4.162 -1.920 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.008 5.437 -0.822 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.043 6.590 -1.376 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.022 5.927 -0.078 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.582 5.162 -0.461 1.00 0.00 H new ATOM 413 N PRO A 28 7.075 0.981 1.241 1.00 0.00 N ATOM 414 CA PRO A 28 7.892 -0.121 1.825 1.00 0.00 C ATOM 415 C PRO A 28 6.989 -1.312 2.190 1.00 0.00 C ATOM 416 O PRO A 28 6.625 -1.507 3.335 1.00 0.00 O ATOM 417 CB PRO A 28 8.489 0.500 3.082 1.00 0.00 C ATOM 418 CG PRO A 28 7.541 1.588 3.466 1.00 0.00 C ATOM 419 CD PRO A 28 6.866 2.070 2.207 1.00 0.00 C ATOM 0 HA PRO A 28 8.650 -0.501 1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.586 -0.238 3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.487 0.896 2.891 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.803 1.219 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.073 2.406 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.805 2.257 2.372 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.303 3.004 1.854 1.00 0.00 H new ATOM 427 N ARG A 29 6.614 -2.093 1.217 1.00 0.00 N ATOM 428 CA ARG A 29 5.720 -3.267 1.479 1.00 0.00 C ATOM 429 C ARG A 29 6.347 -4.216 2.511 1.00 0.00 C ATOM 430 O ARG A 29 7.554 -4.412 2.481 1.00 0.00 O ATOM 431 CB ARG A 29 5.550 -3.967 0.122 1.00 0.00 C ATOM 432 CG ARG A 29 6.879 -4.598 -0.326 1.00 0.00 C ATOM 433 CD ARG A 29 6.917 -6.069 0.119 1.00 0.00 C ATOM 434 NE ARG A 29 8.157 -6.649 -0.490 1.00 0.00 N ATOM 435 CZ ARG A 29 9.311 -6.625 0.148 1.00 0.00 C ATOM 436 NH1 ARG A 29 9.430 -6.025 1.304 1.00 0.00 N ATOM 437 NH2 ARG A 29 10.353 -7.209 -0.389 1.00 0.00 N ATOM 438 OXT ARG A 29 5.604 -4.736 3.321 1.00 0.00 O ATOM 0 H ARG A 29 6.888 -1.972 0.242 1.00 0.00 H new ATOM 0 HA ARG A 29 4.761 -2.956 1.893 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.782 -4.736 0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.211 -3.249 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.980 -4.531 -1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.718 -4.053 0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.942 -6.148 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.029 -6.603 -0.219 1.00 0.00 H new ATOM 0 HE ARG A 29 8.108 -7.071 -1.417 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.623 -5.566 1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.330 -6.016 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.267 -7.676 -1.292 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.251 -7.197 0.095 1.00 0.00 H new TER 452 ARG A 29