USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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+ -120:sc= 0.0775 (180deg=0) USER MOD Single : A 5 SER OG : rot 33:sc= 0.0769 USER MOD Single : A 9 MET CE :methyl -117:sc= -1.24 (180deg=-1.95) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0676 F(o=-0.84,f=-0.068) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0124 (180deg=-0.175) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0922 X(o=-0.092,f=-0.58) USER MOD Single : A 23 HIS : no HE2:sc= 1.12 K(o=1.1,f=-6.2!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.314 -4.357 4.530 1.00 0.00 N ATOM 2 CA GLY A 1 -10.827 -4.936 3.256 1.00 0.00 C ATOM 3 C GLY A 1 -10.351 -3.868 2.301 1.00 0.00 C ATOM 4 O GLY A 1 -10.198 -2.712 2.689 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.748 -4.729 5.319 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.224 -3.321 4.497 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.312 -4.614 4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.012 -5.630 3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.626 -5.511 2.789 1.00 0.00 H new ATOM 10 N LEU A 2 -10.119 -4.245 1.051 1.00 0.00 N ATOM 11 CA LEU A 2 -9.616 -3.310 0.054 1.00 0.00 C ATOM 12 C LEU A 2 -10.756 -2.470 -0.523 1.00 0.00 C ATOM 13 O LEU A 2 -11.864 -2.972 -0.707 1.00 0.00 O ATOM 14 CB LEU A 2 -8.880 -4.055 -1.070 1.00 0.00 C ATOM 15 CG LEU A 2 -7.459 -4.542 -0.741 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.461 -5.572 0.380 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.803 -5.122 -1.982 1.00 0.00 C ATOM 0 H LEU A 2 -10.271 -5.192 0.703 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.908 -2.642 0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.480 -4.918 -1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.825 -3.398 -1.938 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.886 -3.680 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.439 -5.891 0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.888 -5.130 1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.058 -6.434 0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.797 -5.463 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.393 -5.963 -2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.747 -4.356 -2.756 1.00 0.00 H new ATOM 29 N ILE A 3 -10.469 -1.195 -0.809 1.00 0.00 N ATOM 30 CA ILE A 3 -11.473 -0.258 -1.334 1.00 0.00 C ATOM 31 C ILE A 3 -12.654 -0.121 -0.368 1.00 0.00 C ATOM 32 O ILE A 3 -13.712 -0.729 -0.556 1.00 0.00 O ATOM 33 CB ILE A 3 -11.987 -0.682 -2.730 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.809 -0.934 -3.675 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.903 0.390 -3.309 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.226 -1.401 -5.053 1.00 0.00 C ATOM 0 H ILE A 3 -9.543 -0.785 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.979 0.708 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.556 -1.605 -2.623 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.229 -0.016 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.151 -1.681 -3.231 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.256 0.076 -4.291 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.756 0.536 -2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.353 1.326 -3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.340 -1.559 -5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.780 -2.336 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.859 -0.645 -5.517 1.00 0.00 H new ATOM 48 N GLU A 4 -12.465 0.673 0.669 1.00 0.00 N ATOM 49 CA GLU A 4 -13.486 0.864 1.687 1.00 0.00 C ATOM 50 C GLU A 4 -13.599 2.350 2.028 1.00 0.00 C ATOM 51 O GLU A 4 -14.686 2.931 1.997 1.00 0.00 O ATOM 52 CB GLU A 4 -13.118 0.040 2.928 1.00 0.00 C ATOM 53 CG GLU A 4 -14.290 -0.312 3.835 1.00 0.00 C ATOM 54 CD GLU A 4 -14.877 0.886 4.544 1.00 0.00 C ATOM 55 OE1 GLU A 4 -14.167 1.496 5.370 1.00 0.00 O ATOM 56 OE2 GLU A 4 -16.058 1.209 4.296 1.00 0.00 O ATOM 0 H GLU A 4 -11.607 1.201 0.831 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.454 0.525 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.638 -0.883 2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.381 0.595 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.068 -0.792 3.242 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.961 -1.039 4.577 1.00 0.00 H new ATOM 63 N SER A 5 -12.459 2.959 2.307 1.00 0.00 N ATOM 64 CA SER A 5 -12.397 4.364 2.680 1.00 0.00 C ATOM 65 C SER A 5 -11.416 5.078 1.754 1.00 0.00 C ATOM 66 O SER A 5 -10.951 4.489 0.781 1.00 0.00 O ATOM 67 CB SER A 5 -11.963 4.497 4.147 1.00 0.00 C ATOM 68 OG SER A 5 -12.085 5.833 4.608 1.00 0.00 O ATOM 0 H SER A 5 -11.551 2.495 2.282 1.00 0.00 H new ATOM 0 HA SER A 5 -13.381 4.822 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.572 3.840 4.768 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.929 4.168 4.253 1.00 0.00 H new ATOM 0 HG SER A 5 -12.845 6.264 4.165 1.00 0.00 H new ATOM 74 N ILE A 6 -11.114 6.341 2.028 1.00 0.00 N ATOM 75 CA ILE A 6 -10.180 7.085 1.191 1.00 0.00 C ATOM 76 C ILE A 6 -9.134 7.801 2.047 1.00 0.00 C ATOM 77 O ILE A 6 -9.092 9.033 2.120 1.00 0.00 O ATOM 78 CB ILE A 6 -10.896 8.104 0.269 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.014 7.419 -0.527 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.897 8.748 -0.689 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.756 8.351 -1.461 1.00 0.00 C ATOM 0 H ILE A 6 -11.497 6.867 2.814 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.683 6.355 0.552 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.336 8.879 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.586 6.602 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.725 6.976 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.415 9.461 -1.330 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.127 9.266 -0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.434 7.977 -1.305 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.531 7.796 -1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.214 9.155 -0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.058 8.775 -2.183 1.00 0.00 H new ATOM 93 N ALA A 7 -8.318 7.013 2.724 1.00 0.00 N ATOM 94 CA ALA A 7 -7.170 7.531 3.454 1.00 0.00 C ATOM 95 C ALA A 7 -5.933 7.454 2.567 1.00 0.00 C ATOM 96 O ALA A 7 -5.939 6.737 1.569 1.00 0.00 O ATOM 97 CB ALA A 7 -6.960 6.761 4.747 1.00 0.00 C ATOM 0 H ALA A 7 -8.430 6.001 2.785 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.354 8.572 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.097 7.166 5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.846 6.855 5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.786 5.709 4.520 1.00 0.00 H new ATOM 103 N CYS A 8 -4.892 8.216 2.883 1.00 0.00 N ATOM 104 CA CYS A 8 -3.673 8.163 2.088 1.00 0.00 C ATOM 105 C CYS A 8 -2.420 8.040 2.944 1.00 0.00 C ATOM 106 O CYS A 8 -2.124 8.894 3.782 1.00 0.00 O ATOM 107 CB CYS A 8 -3.559 9.379 1.176 1.00 0.00 C ATOM 108 SG CYS A 8 -1.948 9.528 0.339 1.00 0.00 S ATOM 0 H CYS A 8 -4.867 8.866 3.669 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.746 7.262 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.345 9.330 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.736 10.279 1.764 1.00 0.00 H new ATOM 113 N MET A 9 -1.711 6.949 2.724 1.00 0.00 N ATOM 114 CA MET A 9 -0.384 6.738 3.279 1.00 0.00 C ATOM 115 C MET A 9 0.645 7.010 2.189 1.00 0.00 C ATOM 116 O MET A 9 0.323 6.953 0.999 1.00 0.00 O ATOM 117 CB MET A 9 -0.234 5.297 3.779 1.00 0.00 C ATOM 118 CG MET A 9 -1.299 4.882 4.787 1.00 0.00 C ATOM 119 SD MET A 9 -1.214 5.803 6.335 1.00 0.00 S ATOM 120 CE MET A 9 0.249 5.089 7.081 1.00 0.00 C ATOM 0 H MET A 9 -2.042 6.175 2.149 1.00 0.00 H new ATOM 0 HA MET A 9 -0.232 7.412 4.122 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.272 4.620 2.925 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.749 5.181 4.235 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.284 5.022 4.343 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.194 3.818 4.999 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.024 4.587 8.009 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.692 4.367 6.395 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.971 5.878 7.294 1.00 0.00 H new ATOM 130 N GLN A 10 1.871 7.307 2.588 1.00 0.00 N ATOM 131 CA GLN A 10 2.932 7.614 1.633 1.00 0.00 C ATOM 132 C GLN A 10 3.673 6.346 1.209 1.00 0.00 C ATOM 133 O GLN A 10 3.395 5.257 1.717 1.00 0.00 O ATOM 134 CB GLN A 10 3.912 8.626 2.231 1.00 0.00 C ATOM 135 CG GLN A 10 3.252 9.925 2.674 1.00 0.00 C ATOM 136 CD GLN A 10 2.558 10.663 1.541 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.098 10.560 0.335 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 1.549 11.336 1.755 1.00 0.00 N flip ATOM 0 H GLN A 10 2.160 7.343 3.566 1.00 0.00 H new ATOM 0 HA GLN A 10 2.472 8.051 0.747 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.413 8.173 3.086 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.682 8.853 1.494 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.524 9.707 3.456 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.007 10.576 3.114 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.163 11.391 2.698 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.099 11.839 0.990 1.00 0.00 H new ATOM 147 N LYS A 11 4.607 6.496 0.274 1.00 0.00 N ATOM 148 CA LYS A 11 5.373 5.372 -0.257 1.00 0.00 C ATOM 149 C LYS A 11 6.085 4.605 0.858 1.00 0.00 C ATOM 150 O LYS A 11 6.758 5.198 1.703 1.00 0.00 O ATOM 151 CB LYS A 11 6.401 5.870 -1.277 1.00 0.00 C ATOM 152 CG LYS A 11 7.221 4.756 -1.918 1.00 0.00 C ATOM 153 CD LYS A 11 8.293 5.309 -2.855 1.00 0.00 C ATOM 154 CE LYS A 11 9.398 6.044 -2.099 1.00 0.00 C ATOM 155 NZ LYS A 11 10.181 5.130 -1.225 1.00 0.00 N ATOM 0 H LYS A 11 4.854 7.397 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 11 4.673 4.694 -0.745 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.883 6.424 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.077 6.570 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.693 4.157 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.560 4.091 -2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.730 4.491 -3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.831 5.989 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.067 6.524 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.957 6.836 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.037 5.618 -0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.601 4.849 -0.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.453 4.283 -1.764 1.00 0.00 H new ATOM 169 N GLY A 12 5.920 3.288 0.859 1.00 0.00 N ATOM 170 CA GLY A 12 6.604 2.450 1.827 1.00 0.00 C ATOM 171 C GLY A 12 5.898 2.380 3.165 1.00 0.00 C ATOM 172 O GLY A 12 6.375 1.720 4.087 1.00 0.00 O ATOM 0 H GLY A 12 5.323 2.783 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.700 1.443 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.614 2.831 1.977 1.00 0.00 H new ATOM 176 N LEU A 13 4.766 3.056 3.281 1.00 0.00 N ATOM 177 CA LEU A 13 4.017 3.065 4.524 1.00 0.00 C ATOM 178 C LEU A 13 2.935 1.997 4.496 1.00 0.00 C ATOM 179 O LEU A 13 2.450 1.627 3.423 1.00 0.00 O ATOM 180 CB LEU A 13 3.397 4.440 4.763 1.00 0.00 C ATOM 181 CG LEU A 13 4.273 5.445 5.521 1.00 0.00 C ATOM 182 CD1 LEU A 13 5.594 5.687 4.808 1.00 0.00 C ATOM 183 CD2 LEU A 13 3.525 6.749 5.702 1.00 0.00 C ATOM 0 H LEU A 13 4.347 3.604 2.530 1.00 0.00 H new ATOM 0 HA LEU A 13 4.702 2.846 5.343 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.134 4.872 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.467 4.307 5.316 1.00 0.00 H new ATOM 0 HG LEU A 13 4.501 5.022 6.499 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.187 6.404 5.375 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.141 4.748 4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.402 6.083 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.154 7.457 6.241 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.270 7.161 4.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.612 6.569 6.270 1.00 0.00 H new ATOM 195 N PRO A 14 2.549 1.486 5.676 1.00 0.00 N ATOM 196 CA PRO A 14 1.563 0.410 5.790 1.00 0.00 C ATOM 197 C PRO A 14 0.196 0.827 5.269 1.00 0.00 C ATOM 198 O PRO A 14 -0.403 1.784 5.764 1.00 0.00 O ATOM 199 CB PRO A 14 1.490 0.130 7.299 1.00 0.00 C ATOM 200 CG PRO A 14 2.711 0.757 7.875 1.00 0.00 C ATOM 201 CD PRO A 14 3.033 1.927 6.992 1.00 0.00 C ATOM 0 HA PRO A 14 1.850 -0.460 5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.586 0.556 7.735 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.466 -0.941 7.499 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.536 1.080 8.901 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.539 0.048 7.900 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.530 2.835 7.324 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.102 2.141 6.979 1.00 0.00 H new ATOM 209 N CYS A 15 -0.295 0.103 4.278 1.00 0.00 N ATOM 210 CA CYS A 15 -1.590 0.389 3.696 1.00 0.00 C ATOM 211 C CYS A 15 -2.411 -0.895 3.680 1.00 0.00 C ATOM 212 O CYS A 15 -1.893 -1.954 3.342 1.00 0.00 O ATOM 213 CB CYS A 15 -1.422 0.970 2.286 1.00 0.00 C ATOM 214 SG CYS A 15 -0.890 -0.229 1.024 1.00 0.00 S ATOM 0 H CYS A 15 0.189 -0.691 3.859 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.115 1.136 4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.370 1.408 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.694 1.780 2.327 1.00 0.00 H new ATOM 219 N MET A 16 -3.676 -0.812 4.068 1.00 0.00 N ATOM 220 CA MET A 16 -4.474 -2.025 4.271 1.00 0.00 C ATOM 221 C MET A 16 -5.502 -2.224 3.169 1.00 0.00 C ATOM 222 O MET A 16 -6.013 -3.328 2.976 1.00 0.00 O ATOM 223 CB MET A 16 -5.159 -2.004 5.644 1.00 0.00 C ATOM 224 CG MET A 16 -4.170 -1.990 6.798 1.00 0.00 C ATOM 225 SD MET A 16 -3.163 -3.486 6.854 1.00 0.00 S ATOM 226 CE MET A 16 -1.840 -2.972 7.946 1.00 0.00 C ATOM 0 H MET A 16 -4.170 0.062 4.247 1.00 0.00 H new ATOM 0 HA MET A 16 -3.786 -2.870 4.234 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.800 -1.125 5.711 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.804 -2.877 5.736 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.520 -1.120 6.706 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.713 -1.884 7.737 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.136 -3.794 8.077 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.322 -2.116 7.513 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.255 -2.692 8.914 1.00 0.00 H new ATOM 236 N GLU A 17 -5.800 -1.165 2.443 1.00 0.00 N ATOM 237 CA GLU A 17 -6.732 -1.257 1.336 1.00 0.00 C ATOM 238 C GLU A 17 -6.135 -0.624 0.091 1.00 0.00 C ATOM 239 O GLU A 17 -5.311 0.276 0.190 1.00 0.00 O ATOM 240 CB GLU A 17 -8.081 -0.620 1.686 1.00 0.00 C ATOM 241 CG GLU A 17 -8.029 0.865 1.973 1.00 0.00 C ATOM 242 CD GLU A 17 -9.388 1.420 2.326 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.179 1.673 1.402 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.668 1.598 3.529 1.00 0.00 O ATOM 0 H GLU A 17 -5.412 -0.234 2.598 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.915 -2.312 1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.772 -0.792 0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.492 -1.130 2.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.337 1.052 2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.638 1.389 1.101 1.00 0.00 H new ATOM 251 N HIS A 18 -6.558 -1.110 -1.066 1.00 0.00 N ATOM 252 CA HIS A 18 -5.971 -0.734 -2.356 1.00 0.00 C ATOM 253 C HIS A 18 -5.756 0.776 -2.490 1.00 0.00 C ATOM 254 O HIS A 18 -4.689 1.223 -2.906 1.00 0.00 O ATOM 255 CB HIS A 18 -6.888 -1.234 -3.475 1.00 0.00 C ATOM 256 CG HIS A 18 -6.320 -1.105 -4.855 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.316 -1.911 -5.338 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.640 -0.263 -5.858 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.038 -1.569 -6.578 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.830 -0.571 -6.923 1.00 0.00 N ATOM 0 H HIS A 18 -7.322 -1.781 -1.144 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.986 -1.196 -2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.125 -2.282 -3.291 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.827 -0.682 -3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.394 0.510 -5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.289 -2.027 -7.207 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.839 -0.106 -7.831 1.00 0.00 H new ATOM 269 N VAL A 19 -6.767 1.547 -2.126 1.00 0.00 N ATOM 270 CA VAL A 19 -6.747 2.990 -2.321 1.00 0.00 C ATOM 271 C VAL A 19 -6.112 3.736 -1.147 1.00 0.00 C ATOM 272 O VAL A 19 -6.006 4.959 -1.176 1.00 0.00 O ATOM 273 CB VAL A 19 -8.166 3.525 -2.545 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.816 2.821 -3.723 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.999 3.359 -1.290 1.00 0.00 C ATOM 0 H VAL A 19 -7.619 1.195 -1.690 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.134 3.170 -3.204 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.106 4.589 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.823 3.211 -3.870 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.225 2.995 -4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.867 1.751 -3.524 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.003 3.744 -1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.056 2.302 -1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.537 3.911 -0.471 1.00 0.00 H new ATOM 285 N ASP A 20 -5.694 2.997 -0.123 1.00 0.00 N ATOM 286 CA ASP A 20 -5.178 3.601 1.113 1.00 0.00 C ATOM 287 C ASP A 20 -3.898 4.392 0.849 1.00 0.00 C ATOM 288 O ASP A 20 -3.503 5.241 1.638 1.00 0.00 O ATOM 289 CB ASP A 20 -4.931 2.518 2.170 1.00 0.00 C ATOM 290 CG ASP A 20 -4.664 3.073 3.556 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.616 3.552 4.210 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.512 2.993 4.018 1.00 0.00 O ATOM 0 H ASP A 20 -5.701 1.977 -0.120 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.929 4.296 1.489 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.798 1.859 2.212 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.082 1.908 1.862 1.00 0.00 H new ATOM 297 N CYS A 21 -3.235 4.089 -0.253 1.00 0.00 N ATOM 298 CA CYS A 21 -2.124 4.909 -0.713 1.00 0.00 C ATOM 299 C CYS A 21 -2.592 5.823 -1.836 1.00 0.00 C ATOM 300 O CYS A 21 -3.348 5.397 -2.705 1.00 0.00 O ATOM 301 CB CYS A 21 -0.952 4.058 -1.207 1.00 0.00 C ATOM 302 SG CYS A 21 0.504 5.056 -1.670 1.00 0.00 S ATOM 0 H CYS A 21 -3.444 3.285 -0.845 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.777 5.500 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.669 3.351 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.273 3.471 -2.068 1.00 0.00 H new ATOM 307 N CYS A 22 -2.151 7.082 -1.807 1.00 0.00 N ATOM 308 CA CYS A 22 -2.426 8.026 -2.899 1.00 0.00 C ATOM 309 C CYS A 22 -2.017 7.454 -4.261 1.00 0.00 C ATOM 310 O CYS A 22 -2.535 7.870 -5.293 1.00 0.00 O ATOM 311 CB CYS A 22 -1.693 9.355 -2.684 1.00 0.00 C ATOM 312 SG CYS A 22 -2.421 10.432 -1.409 1.00 0.00 S ATOM 0 H CYS A 22 -1.602 7.474 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.502 8.198 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.659 9.143 -2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.671 9.898 -3.629 1.00 0.00 H new ATOM 317 N HIS A 23 -1.075 6.512 -4.263 1.00 0.00 N ATOM 318 CA HIS A 23 -0.603 5.919 -5.514 1.00 0.00 C ATOM 319 C HIS A 23 -1.475 4.730 -5.921 1.00 0.00 C ATOM 320 O HIS A 23 -1.332 4.192 -7.018 1.00 0.00 O ATOM 321 CB HIS A 23 0.871 5.505 -5.407 1.00 0.00 C ATOM 322 CG HIS A 23 1.780 6.629 -4.996 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.938 6.439 -4.277 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.692 7.965 -5.206 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.518 7.602 -4.057 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.783 8.545 -4.611 1.00 0.00 N ATOM 0 H HIS A 23 -0.628 6.146 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.683 6.677 -6.293 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.961 4.693 -4.685 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.201 5.114 -6.369 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.293 5.536 -3.962 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.908 8.478 -5.743 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.439 7.756 -3.515 1.00 0.00 H new ATOM 335 N GLY A 24 -2.370 4.325 -5.024 1.00 0.00 N ATOM 336 CA GLY A 24 -3.404 3.362 -5.360 1.00 0.00 C ATOM 337 C GLY A 24 -2.934 1.926 -5.526 1.00 0.00 C ATOM 338 O GLY A 24 -3.661 1.115 -6.091 1.00 0.00 O ATOM 0 H GLY A 24 -2.396 4.652 -4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.167 3.388 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.883 3.678 -6.287 1.00 0.00 H new ATOM 342 N VAL A 25 -1.739 1.590 -5.063 1.00 0.00 N ATOM 343 CA VAL A 25 -1.266 0.214 -5.180 1.00 0.00 C ATOM 344 C VAL A 25 -0.799 -0.342 -3.840 1.00 0.00 C ATOM 345 O VAL A 25 0.230 0.080 -3.304 1.00 0.00 O ATOM 346 CB VAL A 25 -0.121 0.083 -6.195 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.235 -1.381 -6.393 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.496 0.725 -7.519 1.00 0.00 C ATOM 0 H VAL A 25 -1.089 2.234 -4.612 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.121 -0.364 -5.530 1.00 0.00 H new ATOM 0 HB VAL A 25 0.751 0.606 -5.803 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.048 -1.463 -7.114 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.549 -1.811 -5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.636 -1.920 -6.765 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.331 0.620 -8.222 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.381 0.234 -7.924 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.707 1.783 -7.363 1.00 0.00 H new ATOM 358 N CYS A 26 -1.564 -1.276 -3.298 1.00 0.00 N ATOM 359 CA CYS A 26 -1.174 -1.974 -2.079 1.00 0.00 C ATOM 360 C CYS A 26 -0.763 -3.414 -2.371 1.00 0.00 C ATOM 361 O CYS A 26 -1.567 -4.217 -2.842 1.00 0.00 O ATOM 362 CB CYS A 26 -2.301 -1.923 -1.051 1.00 0.00 C ATOM 363 SG CYS A 26 -2.466 -0.296 -0.252 1.00 0.00 S ATOM 0 H CYS A 26 -2.462 -1.570 -3.683 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.305 -1.465 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.242 -2.178 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.122 -2.680 -0.287 1.00 0.00 H new ATOM 368 N ASP A 27 0.492 -3.733 -2.094 1.00 0.00 N ATOM 369 CA ASP A 27 1.013 -5.082 -2.295 1.00 0.00 C ATOM 370 C ASP A 27 2.007 -5.393 -1.189 1.00 0.00 C ATOM 371 O ASP A 27 2.935 -4.604 -0.980 1.00 0.00 O ATOM 372 CB ASP A 27 1.713 -5.173 -3.653 1.00 0.00 C ATOM 373 CG ASP A 27 2.081 -6.593 -4.031 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.082 -7.117 -3.505 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.384 -7.191 -4.876 1.00 0.00 O ATOM 0 H ASP A 27 1.176 -3.072 -1.726 1.00 0.00 H new ATOM 0 HA ASP A 27 0.193 -5.799 -2.272 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.062 -4.755 -4.421 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.615 -4.562 -3.633 1.00 0.00 H new ATOM 380 N SER A 28 1.820 -6.513 -0.467 1.00 0.00 N ATOM 381 CA SER A 28 2.685 -6.812 0.671 1.00 0.00 C ATOM 382 C SER A 28 2.519 -5.676 1.669 1.00 0.00 C ATOM 383 O SER A 28 3.452 -4.913 1.905 1.00 0.00 O ATOM 384 CB SER A 28 4.149 -6.978 0.228 1.00 0.00 C ATOM 385 OG SER A 28 4.982 -7.389 1.303 1.00 0.00 O ATOM 0 H SER A 28 1.094 -7.206 -0.651 1.00 0.00 H new ATOM 0 HA SER A 28 2.404 -7.759 1.132 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.205 -7.712 -0.576 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.516 -6.034 -0.176 1.00 0.00 H new ATOM 0 HG SER A 28 5.904 -7.486 0.984 1.00 0.00 H new ATOM 391 N LEU A 29 1.332 -5.619 2.285 1.00 0.00 N ATOM 392 CA LEU A 29 0.641 -4.366 2.589 1.00 0.00 C ATOM 393 C LEU A 29 1.563 -3.262 3.093 1.00 0.00 C ATOM 394 O LEU A 29 1.763 -3.045 4.288 1.00 0.00 O ATOM 395 CB LEU A 29 -0.449 -4.636 3.634 1.00 0.00 C ATOM 396 CG LEU A 29 -1.566 -5.587 3.192 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.555 -5.818 4.320 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.276 -5.042 1.968 1.00 0.00 C ATOM 0 H LEU A 29 0.822 -6.449 2.588 1.00 0.00 H new ATOM 0 HA LEU A 29 0.214 -4.007 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.022 -5.047 4.527 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.898 -3.685 3.920 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.114 -6.544 2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.339 -6.496 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.038 -6.257 5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.999 -4.867 4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.066 -5.731 1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.711 -4.071 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.562 -4.932 1.152 1.00 0.00 H new ATOM 410 N PHE A 30 2.077 -2.564 2.095 1.00 0.00 N ATOM 411 CA PHE A 30 2.753 -1.291 2.192 1.00 0.00 C ATOM 412 C PHE A 30 2.498 -0.623 0.855 1.00 0.00 C ATOM 413 O PHE A 30 2.299 -1.333 -0.135 1.00 0.00 O ATOM 414 CB PHE A 30 4.265 -1.459 2.404 1.00 0.00 C ATOM 415 CG PHE A 30 4.666 -1.917 3.777 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.796 -1.006 4.810 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.929 -3.252 4.031 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.180 -1.417 6.069 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.316 -3.669 5.288 1.00 0.00 C ATOM 420 CZ PHE A 30 5.443 -2.749 6.311 1.00 0.00 C ATOM 0 H PHE A 30 2.027 -2.898 1.133 1.00 0.00 H new ATOM 0 HA PHE A 30 2.388 -0.715 3.042 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.642 -2.175 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.754 -0.507 2.198 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.594 0.039 4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.830 -3.976 3.236 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.275 -0.695 6.867 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.519 -4.714 5.472 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.747 -3.072 7.296 1.00 0.00 H new ATOM 430 N CYS A 31 2.459 0.697 0.794 1.00 0.00 N ATOM 431 CA CYS A 31 2.279 1.351 -0.496 1.00 0.00 C ATOM 432 C CYS A 31 3.415 0.947 -1.432 1.00 0.00 C ATOM 433 O CYS A 31 4.582 1.269 -1.192 1.00 0.00 O ATOM 434 CB CYS A 31 2.209 2.873 -0.372 1.00 0.00 C ATOM 435 SG CYS A 31 1.986 3.708 -1.979 1.00 0.00 S ATOM 0 H CYS A 31 2.546 1.323 1.594 1.00 0.00 H new ATOM 0 HA CYS A 31 1.324 1.023 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.384 3.141 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.123 3.237 0.097 1.00 0.00 H new ATOM 440 N LEU A 32 3.051 0.211 -2.479 1.00 0.00 N ATOM 441 CA LEU A 32 4.014 -0.425 -3.370 1.00 0.00 C ATOM 442 C LEU A 32 4.749 0.610 -4.220 1.00 0.00 C ATOM 443 O LEU A 32 5.975 0.575 -4.331 1.00 0.00 O ATOM 444 CB LEU A 32 3.265 -1.445 -4.248 1.00 0.00 C ATOM 445 CG LEU A 32 4.116 -2.399 -5.100 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.589 -1.719 -6.370 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.297 -2.927 -4.300 1.00 0.00 C ATOM 0 H LEU A 32 2.078 0.039 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 32 4.774 -0.940 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.630 -2.048 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.604 -0.894 -4.917 1.00 0.00 H new ATOM 0 HG LEU A 32 3.490 -3.245 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.189 -2.417 -6.954 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.726 -1.403 -6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.192 -0.848 -6.113 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.886 -3.601 -4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.920 -2.093 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.932 -3.467 -3.426 1.00 0.00 H new ATOM 459 N TYR A 33 4.001 1.533 -4.798 1.00 0.00 N ATOM 460 CA TYR A 33 4.583 2.555 -5.657 1.00 0.00 C ATOM 461 C TYR A 33 5.021 3.756 -4.846 1.00 0.00 C ATOM 462 O TYR A 33 6.184 4.182 -5.001 1.00 0.00 O ATOM 463 CB TYR A 33 3.604 2.981 -6.752 1.00 0.00 C ATOM 464 CG TYR A 33 3.645 2.080 -7.958 1.00 0.00 C ATOM 465 CD1 TYR A 33 2.879 0.931 -8.012 1.00 0.00 C ATOM 466 CD2 TYR A 33 4.463 2.374 -9.037 1.00 0.00 C ATOM 467 CE1 TYR A 33 2.920 0.095 -9.107 1.00 0.00 C ATOM 468 CE2 TYR A 33 4.512 1.547 -10.139 1.00 0.00 C ATOM 469 CZ TYR A 33 3.739 0.407 -10.171 1.00 0.00 C ATOM 470 OH TYR A 33 3.788 -0.426 -11.268 1.00 0.00 O ATOM 471 OXT TYR A 33 4.211 4.256 -4.049 1.00 0.00 O ATOM 0 H TYR A 33 2.989 1.598 -4.690 1.00 0.00 H new ATOM 0 HA TYR A 33 5.461 2.122 -6.136 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.593 2.989 -6.345 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.832 4.002 -7.059 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.236 0.683 -7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.072 3.266 -9.014 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.314 -0.799 -9.131 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.153 1.792 -10.973 1.00 0.00 H new ATOM 0 HH TYR A 33 4.413 -0.061 -11.928 1.00 0.00 H new TER 481 TYR A 33