USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 174 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 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -6.15! C(o=-6.2!,f=-6.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -138:sc= -1.08! (180deg=-2.47!) USER MOD Single : A 14 ASN : amide:sc= -0.0971 X(o=-0.097,f=-0.46) USER MOD Single : A 16 ASN : amide:sc= -0.658 X(o=-0.66,f=-0.16) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -9.06! C(o=-9.1!,f=-9.3!) USER MOD Single : A 27 ASN : amide:sc= -1.97 X(o=-2,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.374 7.344 0.501 1.00 0.00 N ATOM 2 CA VAL A 1 11.518 7.199 -0.357 1.00 0.00 C ATOM 3 C VAL A 1 12.067 5.768 -0.491 1.00 0.00 C ATOM 4 O VAL A 1 12.211 5.247 -1.592 1.00 0.00 O ATOM 5 CB VAL A 1 12.798 8.071 -0.075 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.424 7.671 1.293 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.918 7.936 -1.189 1.00 0.00 C ATOM 0 H1 VAL A 1 10.082 8.342 0.524 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.592 6.762 0.138 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.620 7.033 1.462 1.00 0.00 H new ATOM 0 HA VAL A 1 11.027 7.560 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 1 12.457 9.106 -0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.309 8.279 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.696 7.835 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.706 6.618 1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.769 8.565 -0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.241 6.897 -1.256 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.515 8.253 -2.151 1.00 0.00 H new ATOM 18 N GLY A 2 12.460 5.159 0.680 1.00 0.00 N ATOM 19 CA GLY A 2 12.703 3.723 0.684 1.00 0.00 C ATOM 20 C GLY A 2 11.339 3.256 1.141 1.00 0.00 C ATOM 21 O GLY A 2 11.158 3.147 2.344 1.00 0.00 O ATOM 0 H GLY A 2 12.601 5.633 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.972 3.338 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.499 3.432 1.369 1.00 0.00 H new ATOM 25 N CYS A 3 10.372 3.155 0.215 1.00 0.00 N ATOM 26 CA CYS A 3 9.011 2.921 0.601 1.00 0.00 C ATOM 27 C CYS A 3 8.618 1.540 0.029 1.00 0.00 C ATOM 28 O CYS A 3 9.140 1.245 -1.062 1.00 0.00 O ATOM 29 CB CYS A 3 8.104 4.015 0.085 1.00 0.00 C ATOM 30 SG CYS A 3 6.476 3.315 0.205 1.00 0.00 S ATOM 0 H CYS A 3 10.525 3.234 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 3 8.906 2.928 1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.193 4.922 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.348 4.284 -0.943 1.00 0.00 H new ATOM 35 N GLU A 4 7.806 0.648 0.646 1.00 0.00 N ATOM 36 CA GLU A 4 7.700 -0.698 0.107 1.00 0.00 C ATOM 37 C GLU A 4 6.930 -1.534 1.123 1.00 0.00 C ATOM 38 O GLU A 4 5.811 -1.931 0.792 1.00 0.00 O ATOM 39 CB GLU A 4 9.038 -1.281 -0.277 1.00 0.00 C ATOM 40 CG GLU A 4 9.626 -0.771 -1.671 1.00 0.00 C ATOM 41 CD GLU A 4 10.995 -1.381 -1.887 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.156 -2.530 -2.330 1.00 0.00 O ATOM 43 OE2 GLU A 4 11.935 -0.539 -1.625 1.00 0.00 O ATOM 0 H GLU A 4 7.246 0.837 1.477 1.00 0.00 H new ATOM 0 HA GLU A 4 7.153 -0.687 -0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.757 -1.049 0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.946 -2.366 -0.315 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.958 -1.051 -2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.695 0.317 -1.674 1.00 0.00 H new ATOM 50 N GLU A 5 7.465 -1.726 2.376 1.00 0.00 N ATOM 51 CA GLU A 5 6.633 -2.361 3.427 1.00 0.00 C ATOM 52 C GLU A 5 5.277 -1.668 3.460 1.00 0.00 C ATOM 53 O GLU A 5 4.294 -2.321 3.332 1.00 0.00 O ATOM 54 CB GLU A 5 7.363 -2.304 4.806 1.00 0.00 C ATOM 55 CG GLU A 5 8.582 -3.265 4.784 1.00 0.00 C ATOM 56 CD GLU A 5 9.076 -3.290 6.214 1.00 0.00 C ATOM 57 OE1 GLU A 5 8.594 -4.172 7.008 1.00 0.00 O ATOM 58 OE2 GLU A 5 9.994 -2.504 6.611 1.00 0.00 O ATOM 0 H GLU A 5 8.409 -1.465 2.659 1.00 0.00 H new ATOM 0 HA GLU A 5 6.474 -3.416 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.692 -1.286 5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.677 -2.587 5.605 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.295 -4.261 4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.355 -2.908 4.104 1.00 0.00 H new ATOM 65 N CYS A 6 5.319 -0.275 3.561 1.00 0.00 N ATOM 66 CA CYS A 6 4.133 0.563 3.767 1.00 0.00 C ATOM 67 C CYS A 6 2.896 0.039 3.044 1.00 0.00 C ATOM 68 O CYS A 6 2.006 -0.402 3.772 1.00 0.00 O ATOM 69 CB CYS A 6 4.407 2.074 3.662 1.00 0.00 C ATOM 70 SG CYS A 6 2.958 2.960 4.365 1.00 0.00 S ATOM 0 H CYS A 6 6.186 0.259 3.498 1.00 0.00 H new ATOM 0 HA CYS A 6 3.862 0.460 4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.315 2.336 4.205 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.563 2.362 2.622 1.00 0.00 H new ATOM 75 N PRO A 7 2.769 -0.001 1.693 1.00 0.00 N ATOM 76 CA PRO A 7 1.546 -0.429 1.069 1.00 0.00 C ATOM 77 C PRO A 7 1.134 -1.868 1.431 1.00 0.00 C ATOM 78 O PRO A 7 -0.088 -2.080 1.575 1.00 0.00 O ATOM 79 CB PRO A 7 1.919 -0.238 -0.435 1.00 0.00 C ATOM 80 CG PRO A 7 3.402 -0.064 -0.483 1.00 0.00 C ATOM 81 CD PRO A 7 3.762 0.672 0.807 1.00 0.00 C ATOM 0 HA PRO A 7 0.662 0.124 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.610 -1.101 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.412 0.632 -0.853 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.910 -1.027 -0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.703 0.509 -1.360 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.794 0.510 1.119 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.615 1.750 0.740 1.00 0.00 H new ATOM 89 N MET A 8 2.061 -2.899 1.545 1.00 0.00 N ATOM 90 CA MET A 8 1.709 -4.288 1.952 1.00 0.00 C ATOM 91 C MET A 8 0.577 -4.314 2.936 1.00 0.00 C ATOM 92 O MET A 8 -0.549 -4.710 2.592 1.00 0.00 O ATOM 93 CB MET A 8 2.900 -5.027 2.546 1.00 0.00 C ATOM 94 CG MET A 8 2.480 -6.497 2.981 1.00 0.00 C ATOM 95 SD MET A 8 1.966 -7.470 1.506 1.00 0.00 S ATOM 96 CE MET A 8 1.486 -9.000 2.377 1.00 0.00 C ATOM 0 H MET A 8 3.055 -2.772 1.356 1.00 0.00 H new ATOM 0 HA MET A 8 1.397 -4.795 1.039 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.708 -5.074 1.816 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.281 -4.481 3.409 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.315 -6.990 3.479 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.662 -6.452 3.700 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.137 -9.737 1.653 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.347 -9.398 2.914 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.687 -8.780 3.085 1.00 0.00 H new ATOM 106 N HIS A 9 0.892 -3.898 4.220 1.00 0.00 N ATOM 107 CA HIS A 9 -0.034 -4.039 5.332 1.00 0.00 C ATOM 108 C HIS A 9 -1.471 -3.808 4.927 1.00 0.00 C ATOM 109 O HIS A 9 -2.335 -4.532 5.443 1.00 0.00 O ATOM 110 CB HIS A 9 0.120 -3.123 6.578 1.00 0.00 C ATOM 111 CG HIS A 9 -0.989 -2.104 6.454 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.855 -1.102 5.636 1.00 0.00 N ATOM 113 CD2 HIS A 9 -2.162 -2.032 7.084 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.898 -0.356 5.676 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.704 -0.850 6.511 1.00 0.00 N ATOM 0 H HIS A 9 1.783 -3.470 4.472 1.00 0.00 H new ATOM 0 HA HIS A 9 0.228 -5.059 5.613 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.029 -3.695 7.502 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.098 -2.642 6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.585 -2.692 7.827 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.058 0.540 5.095 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.616 -0.457 6.742 1.00 0.00 H new ATOM 123 N CYS A 10 -1.808 -2.781 4.015 1.00 0.00 N ATOM 124 CA CYS A 10 -3.219 -2.566 3.557 1.00 0.00 C ATOM 125 C CYS A 10 -4.032 -3.805 3.287 1.00 0.00 C ATOM 126 O CYS A 10 -5.245 -3.789 3.471 1.00 0.00 O ATOM 127 CB CYS A 10 -3.425 -1.669 2.332 1.00 0.00 C ATOM 128 SG CYS A 10 -2.933 -0.014 2.777 1.00 0.00 S ATOM 0 H CYS A 10 -1.132 -2.131 3.615 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.575 -2.059 4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.833 -2.030 1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.469 -1.686 2.018 1.00 0.00 H new ATOM 133 N LYS A 11 -3.405 -4.874 2.742 1.00 0.00 N ATOM 134 CA LYS A 11 -4.130 -6.136 2.530 1.00 0.00 C ATOM 135 C LYS A 11 -4.898 -6.803 3.654 1.00 0.00 C ATOM 136 O LYS A 11 -4.347 -7.703 4.242 1.00 0.00 O ATOM 137 CB LYS A 11 -3.168 -7.244 1.871 1.00 0.00 C ATOM 138 CG LYS A 11 -2.559 -6.860 0.505 1.00 0.00 C ATOM 139 CD LYS A 11 -1.462 -7.867 -0.015 1.00 0.00 C ATOM 140 CE LYS A 11 -0.954 -7.340 -1.410 1.00 0.00 C ATOM 141 NZ LYS A 11 0.120 -8.281 -1.899 1.00 0.00 N ATOM 0 H LYS A 11 -2.428 -4.885 2.451 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.925 -5.767 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.355 -7.456 2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.734 -8.168 1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.359 -6.797 -0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.118 -5.866 0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.636 -7.933 0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.878 -8.870 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.777 -7.296 -2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.560 -6.328 -1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.474 -7.955 -2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.903 -8.300 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.276 -9.238 -1.998 1.00 0.00 H new ATOM 155 N GLY A 12 -6.163 -6.366 4.029 1.00 0.00 N ATOM 156 CA GLY A 12 -6.909 -6.991 5.093 1.00 0.00 C ATOM 157 C GLY A 12 -8.404 -7.173 4.777 1.00 0.00 C ATOM 158 O GLY A 12 -9.283 -7.277 5.641 1.00 0.00 O ATOM 0 H GLY A 12 -6.645 -5.585 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.471 -7.966 5.308 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.808 -6.390 5.997 1.00 0.00 H new ATOM 162 N LYS A 13 -8.673 -7.231 3.476 1.00 0.00 N ATOM 163 CA LYS A 13 -10.017 -7.113 2.930 1.00 0.00 C ATOM 164 C LYS A 13 -10.029 -6.387 1.625 1.00 0.00 C ATOM 165 O LYS A 13 -10.620 -6.964 0.686 1.00 0.00 O ATOM 166 CB LYS A 13 -11.081 -6.604 3.977 1.00 0.00 C ATOM 167 CG LYS A 13 -11.152 -4.996 4.062 1.00 0.00 C ATOM 168 CD LYS A 13 -11.926 -4.275 2.951 1.00 0.00 C ATOM 169 CE LYS A 13 -11.523 -2.757 2.938 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.354 -1.909 2.045 1.00 0.00 N ATOM 0 H LYS A 13 -7.954 -7.363 2.765 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.352 -8.125 2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.063 -6.993 3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.837 -7.005 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.601 -4.726 5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.132 -4.611 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.706 -4.730 1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.999 -4.377 3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.589 -2.367 3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.480 -2.673 2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.743 -1.241 1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.856 -2.512 1.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.046 -1.380 2.614 1.00 0.00 H new ATOM 184 N ASN A 14 -9.394 -5.228 1.478 1.00 0.00 N ATOM 185 CA ASN A 14 -9.503 -4.516 0.247 1.00 0.00 C ATOM 186 C ASN A 14 -8.297 -3.652 0.285 1.00 0.00 C ATOM 187 O ASN A 14 -7.969 -3.168 1.371 1.00 0.00 O ATOM 188 CB ASN A 14 -10.627 -3.494 0.187 1.00 0.00 C ATOM 189 CG ASN A 14 -10.543 -2.798 -1.160 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.525 -1.549 -1.190 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.554 -3.492 -2.333 1.00 0.00 N ATOM 0 H ASN A 14 -8.814 -4.784 2.190 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.645 -5.234 -0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.595 -3.981 0.306 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.532 -2.772 0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.547 -2.992 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.569 -4.512 -2.322 1.00 0.00 H new ATOM 198 N ALA A 15 -7.544 -3.419 -0.867 1.00 0.00 N ATOM 199 CA ALA A 15 -6.367 -2.624 -0.842 1.00 0.00 C ATOM 200 C ALA A 15 -5.529 -3.075 -1.881 1.00 0.00 C ATOM 201 O ALA A 15 -6.026 -3.946 -2.600 1.00 0.00 O ATOM 202 CB ALA A 15 -5.568 -2.830 0.355 1.00 0.00 C ATOM 0 H ALA A 15 -7.779 -3.794 -1.786 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.688 -1.585 -0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.683 -2.195 0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.158 -2.575 1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.263 -3.875 0.413 1.00 0.00 H new ATOM 208 N ASN A 16 -4.153 -2.613 -1.931 1.00 0.00 N ATOM 209 CA ASN A 16 -3.119 -3.244 -2.731 1.00 0.00 C ATOM 210 C ASN A 16 -2.204 -2.108 -3.286 1.00 0.00 C ATOM 211 O ASN A 16 -1.523 -1.522 -2.444 1.00 0.00 O ATOM 212 CB ASN A 16 -3.673 -4.305 -3.738 1.00 0.00 C ATOM 213 CG ASN A 16 -2.619 -5.045 -4.482 1.00 0.00 C ATOM 214 OD1 ASN A 16 -2.834 -5.381 -5.650 1.00 0.00 O ATOM 215 ND2 ASN A 16 -1.405 -5.358 -3.899 1.00 0.00 N ATOM 0 H ASN A 16 -3.820 -1.807 -1.402 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.478 -3.891 -2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.288 -5.021 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.325 -3.805 -4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.697 -5.862 -4.434 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.217 -5.085 -2.934 1.00 0.00 H new ATOM 222 N PRO A 17 -2.026 -1.755 -4.690 1.00 0.00 N ATOM 223 CA PRO A 17 -0.755 -1.381 -5.231 1.00 0.00 C ATOM 224 C PRO A 17 0.051 -0.296 -4.632 1.00 0.00 C ATOM 225 O PRO A 17 0.363 -0.350 -3.440 1.00 0.00 O ATOM 226 CB PRO A 17 -1.074 -1.124 -6.719 1.00 0.00 C ATOM 227 CG PRO A 17 -2.048 -2.225 -6.984 1.00 0.00 C ATOM 228 CD PRO A 17 -2.992 -1.972 -5.782 1.00 0.00 C ATOM 0 HA PRO A 17 -0.060 -2.189 -5.002 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.508 -0.138 -6.885 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.188 -1.193 -7.351 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.550 -2.127 -7.947 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.589 -3.213 -6.963 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.634 -1.105 -5.940 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.646 -2.822 -5.588 1.00 0.00 H new ATOM 236 N THR A 18 0.649 0.636 -5.527 1.00 0.00 N ATOM 237 CA THR A 18 1.966 1.105 -5.318 1.00 0.00 C ATOM 238 C THR A 18 2.113 1.902 -4.070 1.00 0.00 C ATOM 239 O THR A 18 1.233 1.937 -3.211 1.00 0.00 O ATOM 240 CB THR A 18 2.330 2.077 -6.491 1.00 0.00 C ATOM 241 OG1 THR A 18 2.218 1.433 -7.740 1.00 0.00 O ATOM 242 CG2 THR A 18 3.794 2.570 -6.341 1.00 0.00 C ATOM 0 H THR A 18 0.187 1.017 -6.352 1.00 0.00 H new ATOM 0 HA THR A 18 2.607 0.225 -5.256 1.00 0.00 H new ATOM 0 HB THR A 18 1.634 2.915 -6.446 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.449 2.063 -8.455 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.036 3.245 -7.162 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.905 3.097 -5.393 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.470 1.715 -6.363 1.00 0.00 H new ATOM 250 N CYS A 19 3.266 2.611 -3.891 1.00 0.00 N ATOM 251 CA CYS A 19 3.447 3.293 -2.702 1.00 0.00 C ATOM 252 C CYS A 19 2.833 4.604 -2.859 1.00 0.00 C ATOM 253 O CYS A 19 1.970 4.976 -2.053 1.00 0.00 O ATOM 254 CB CYS A 19 4.941 3.476 -2.482 1.00 0.00 C ATOM 255 SG CYS A 19 5.140 4.377 -0.941 1.00 0.00 S ATOM 0 H CYS A 19 4.025 2.687 -4.568 1.00 0.00 H new ATOM 0 HA CYS A 19 3.009 2.755 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.444 2.510 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.388 4.026 -3.310 1.00 0.00 H new ATOM 260 N ASP A 20 3.189 5.407 -3.911 1.00 0.00 N ATOM 261 CA ASP A 20 2.598 6.652 -4.008 1.00 0.00 C ATOM 262 C ASP A 20 3.580 7.697 -3.534 1.00 0.00 C ATOM 263 O ASP A 20 3.260 8.498 -2.681 1.00 0.00 O ATOM 264 CB ASP A 20 1.260 6.800 -3.246 1.00 0.00 C ATOM 265 CG ASP A 20 1.359 6.613 -1.724 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.389 6.869 -1.103 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.267 6.329 -1.147 1.00 0.00 O ATOM 0 H ASP A 20 3.860 5.170 -4.642 1.00 0.00 H new ATOM 0 HA ASP A 20 2.343 6.788 -5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.850 7.789 -3.450 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.551 6.073 -3.642 1.00 0.00 H new ATOM 272 N ASP A 21 4.813 7.625 -4.088 1.00 0.00 N ATOM 273 CA ASP A 21 5.862 8.622 -3.610 1.00 0.00 C ATOM 274 C ASP A 21 6.051 8.359 -2.132 1.00 0.00 C ATOM 275 O ASP A 21 5.596 7.356 -1.635 1.00 0.00 O ATOM 276 CB ASP A 21 5.444 9.972 -4.152 1.00 0.00 C ATOM 277 CG ASP A 21 6.659 10.854 -4.348 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.519 10.647 -5.291 1.00 0.00 O ATOM 279 OD2 ASP A 21 6.878 11.867 -3.574 1.00 0.00 O ATOM 0 H ASP A 21 5.112 6.961 -4.802 1.00 0.00 H new ATOM 0 HA ASP A 21 6.884 8.544 -3.981 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.920 9.846 -5.100 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.746 10.449 -3.463 1.00 0.00 H new ATOM 284 N GLY A 22 6.729 9.203 -1.352 1.00 0.00 N ATOM 285 CA GLY A 22 6.962 8.951 0.069 1.00 0.00 C ATOM 286 C GLY A 22 5.619 8.689 0.729 1.00 0.00 C ATOM 287 O GLY A 22 5.476 7.528 1.133 1.00 0.00 O ATOM 0 H GLY A 22 7.131 10.078 -1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.624 8.095 0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.453 9.807 0.532 1.00 0.00 H new ATOM 291 N VAL A 23 4.655 9.576 0.870 1.00 0.00 N ATOM 292 CA VAL A 23 3.397 9.233 1.521 1.00 0.00 C ATOM 293 C VAL A 23 2.905 7.841 1.125 1.00 0.00 C ATOM 294 O VAL A 23 3.259 7.540 -0.007 1.00 0.00 O ATOM 295 CB VAL A 23 2.237 10.259 1.445 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.786 10.410 -0.072 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.091 9.824 2.368 1.00 0.00 C ATOM 0 H VAL A 23 4.714 10.541 0.544 1.00 0.00 H new ATOM 0 HA VAL A 23 3.685 9.252 2.572 1.00 0.00 H new ATOM 0 HB VAL A 23 2.562 11.239 1.795 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.970 11.129 -0.139 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.628 10.760 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.450 9.444 -0.450 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.280 10.550 2.309 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.725 8.845 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.452 9.767 3.395 1.00 0.00 H new ATOM 307 N CYS A 24 2.094 7.102 1.919 1.00 0.00 N ATOM 308 CA CYS A 24 1.625 5.749 1.538 1.00 0.00 C ATOM 309 C CYS A 24 0.318 5.345 2.203 1.00 0.00 C ATOM 310 O CYS A 24 -0.131 6.146 3.001 1.00 0.00 O ATOM 311 CB CYS A 24 2.672 4.679 1.940 1.00 0.00 C ATOM 312 SG CYS A 24 3.128 4.905 3.700 1.00 0.00 S ATOM 0 H CYS A 24 1.752 7.420 2.826 1.00 0.00 H new ATOM 0 HA CYS A 24 1.475 5.797 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.266 3.680 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.557 4.765 1.310 1.00 0.00 H new ATOM 317 N ASN A 25 -0.349 4.188 1.898 1.00 0.00 N ATOM 318 CA ASN A 25 -1.470 3.803 2.730 1.00 0.00 C ATOM 319 C ASN A 25 -2.432 3.147 1.748 1.00 0.00 C ATOM 320 O ASN A 25 -2.041 2.777 0.656 1.00 0.00 O ATOM 321 CB ASN A 25 -2.210 4.986 3.423 1.00 0.00 C ATOM 322 CG ASN A 25 -1.415 5.730 4.480 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.576 5.262 5.268 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.664 7.014 4.614 1.00 0.00 N ATOM 0 H ASN A 25 -0.128 3.559 1.126 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.119 3.175 3.548 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.516 5.698 2.657 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.120 4.602 3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.179 7.555 5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.342 7.469 4.002 1.00 0.00 H new ATOM 331 N CYS A 26 -3.725 3.018 2.149 1.00 0.00 N ATOM 332 CA CYS A 26 -4.698 2.308 1.339 1.00 0.00 C ATOM 333 C CYS A 26 -5.514 3.321 0.578 1.00 0.00 C ATOM 334 O CYS A 26 -5.300 4.504 0.750 1.00 0.00 O ATOM 335 CB CYS A 26 -5.583 1.406 2.262 1.00 0.00 C ATOM 336 SG CYS A 26 -4.587 0.772 3.647 1.00 0.00 S ATOM 0 H CYS A 26 -4.095 3.398 3.020 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.209 1.653 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.428 1.979 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.994 0.575 1.688 1.00 0.00 H new ATOM 341 N ASN A 27 -6.459 2.870 -0.268 1.00 0.00 N ATOM 342 CA ASN A 27 -7.248 3.872 -0.984 1.00 0.00 C ATOM 343 C ASN A 27 -7.838 3.319 -2.258 1.00 0.00 C ATOM 344 O ASN A 27 -8.984 3.601 -2.531 1.00 0.00 O ATOM 345 CB ASN A 27 -6.486 5.223 -1.203 1.00 0.00 C ATOM 346 CG ASN A 27 -5.392 5.056 -2.245 1.00 0.00 C ATOM 347 OD1 ASN A 27 -5.655 5.381 -3.416 1.00 0.00 O ATOM 348 ND2 ASN A 27 -4.184 4.554 -1.882 1.00 0.00 N ATOM 0 H ASN A 27 -6.680 1.893 -0.460 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.085 4.121 -0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.186 5.994 -1.523 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.051 5.559 -0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.452 4.431 -2.581 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.009 4.300 -0.910 1.00 0.00 H new ATOM 355 N VAL A 28 -7.042 2.541 -3.023 1.00 0.00 N ATOM 356 CA VAL A 28 -7.634 2.094 -4.245 1.00 0.00 C ATOM 357 C VAL A 28 -7.944 3.293 -5.069 1.00 0.00 C ATOM 358 O VAL A 28 -7.339 4.338 -4.957 1.00 0.00 O ATOM 359 CB VAL A 28 -8.916 1.207 -4.159 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.568 -0.298 -3.769 1.00 0.00 C ATOM 361 CG2 VAL A 28 -10.026 1.827 -3.251 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.895 3.190 -6.021 1.00 0.00 O ATOM 0 H VAL A 28 -6.086 2.246 -2.824 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.888 1.427 -4.676 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.344 1.181 -5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.487 -0.883 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.906 -0.725 -4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.073 -0.317 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.892 1.165 -3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.641 1.951 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.321 2.798 -3.649 1.00 0.00 H new