USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 0 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 2 THR OG1 : rot 28:sc= 0.646 USER MOD Single : A 6 SER OG : rot 180:sc= 0.741 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.58 X(o=-0.58,f=-0.34) USER MOD Single : A 14 ASN : amide:sc= -1.75 K(o=-1.7,f=-1.2) USER MOD Single : A 28 THR OG1 : rot -21:sc= -0.434 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -75:sc= 0.524 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.711 K(o=-0.71,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 -2.804 -4.254 2.722 1.00 0.00 N ATOM 9 CA THR A 2 -2.211 -3.414 1.641 1.00 0.00 C ATOM 10 C THR A 2 -0.927 -4.046 1.081 1.00 0.00 C ATOM 11 O THR A 2 0.029 -4.304 1.818 1.00 0.00 O ATOM 12 CB THR A 2 -1.875 -2.072 2.283 1.00 0.00 C ATOM 13 OG1 THR A 2 -0.935 -2.279 3.355 1.00 0.00 O ATOM 14 CG2 THR A 2 -3.122 -1.402 2.885 1.00 0.00 C ATOM 0 HA THR A 2 -2.910 -3.314 0.811 1.00 0.00 H new ATOM 0 HB THR A 2 -1.462 -1.431 1.504 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.397 -3.076 3.169 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.842 -0.449 3.333 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.858 -1.232 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.550 -2.050 3.650 1.00 0.00 H new ATOM 15 N CYS A 3 -0.874 -4.131 -0.248 1.00 0.00 N ATOM 16 CA CYS A 3 0.200 -4.728 -1.034 1.00 0.00 C ATOM 17 C CYS A 3 0.474 -3.884 -2.299 1.00 0.00 C ATOM 18 O CYS A 3 -0.447 -3.553 -3.039 1.00 0.00 O ATOM 19 CB CYS A 3 -0.155 -6.170 -1.389 1.00 0.00 C ATOM 20 SG CYS A 3 -0.599 -7.159 0.080 1.00 0.00 S ATOM 0 H CYS A 3 -1.622 -3.764 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 3 1.115 -4.741 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.988 -6.174 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.691 -6.636 -1.895 1.00 0.00 H new ATOM 21 N CYS A 4 1.722 -3.501 -2.452 1.00 0.00 N ATOM 22 CA CYS A 4 2.246 -2.639 -3.561 1.00 0.00 C ATOM 23 C CYS A 4 3.226 -3.488 -4.375 1.00 0.00 C ATOM 24 O CYS A 4 3.998 -4.268 -3.793 1.00 0.00 O ATOM 25 CB CYS A 4 2.954 -1.443 -2.956 1.00 0.00 C ATOM 26 SG CYS A 4 1.815 -0.199 -2.285 1.00 0.00 S ATOM 0 H CYS A 4 2.453 -3.777 -1.796 1.00 0.00 H new ATOM 0 HA CYS A 4 1.443 -2.278 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.616 -1.785 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.582 -0.978 -3.716 1.00 0.00 H new ATOM 27 N PRO A 5 3.265 -3.253 -5.684 1.00 0.00 N ATOM 28 CA PRO A 5 4.121 -4.047 -6.595 1.00 0.00 C ATOM 29 C PRO A 5 5.583 -3.622 -6.695 1.00 0.00 C ATOM 30 O PRO A 5 6.391 -4.432 -7.187 1.00 0.00 O ATOM 31 CB PRO A 5 3.358 -4.001 -7.905 1.00 0.00 C ATOM 32 CG PRO A 5 2.763 -2.584 -7.888 1.00 0.00 C ATOM 33 CD PRO A 5 2.337 -2.375 -6.427 1.00 0.00 C ATOM 0 HA PRO A 5 4.268 -5.059 -6.219 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.013 -4.157 -8.763 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.584 -4.767 -7.952 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.496 -1.840 -8.200 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.914 -2.500 -8.567 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.436 -1.333 -6.123 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.297 -2.657 -6.265 1.00 0.00 H new ATOM 34 N SER A 6 5.983 -2.431 -6.249 1.00 0.00 N ATOM 35 CA SER A 6 7.407 -2.056 -6.325 1.00 0.00 C ATOM 36 C SER A 6 7.796 -1.333 -5.026 1.00 0.00 C ATOM 37 O SER A 6 6.963 -0.680 -4.403 1.00 0.00 O ATOM 38 CB SER A 6 7.730 -1.156 -7.537 1.00 0.00 C ATOM 39 OG SER A 6 7.344 0.193 -7.329 1.00 0.00 O ATOM 0 H SER A 6 5.369 -1.725 -5.843 1.00 0.00 H new ATOM 0 HA SER A 6 7.984 -2.972 -6.453 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.800 -1.197 -7.741 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.222 -1.544 -8.420 1.00 0.00 H new ATOM 0 HG SER A 6 7.570 0.724 -8.121 1.00 0.00 H new ATOM 40 N ILE A 7 9.095 -1.328 -4.719 1.00 0.00 N ATOM 41 CA ILE A 7 9.624 -0.678 -3.496 1.00 0.00 C ATOM 42 C ILE A 7 9.521 0.866 -3.597 1.00 0.00 C ATOM 43 O ILE A 7 9.367 1.536 -2.582 1.00 0.00 O ATOM 44 CB ILE A 7 10.998 -1.245 -3.112 1.00 0.00 C ATOM 45 CG1 ILE A 7 10.993 -2.810 -3.037 1.00 0.00 C ATOM 46 CG2 ILE A 7 11.487 -0.592 -1.801 1.00 0.00 C ATOM 47 CD1 ILE A 7 12.272 -3.487 -2.494 1.00 0.00 C ATOM 0 H ILE A 7 9.811 -1.767 -5.298 1.00 0.00 H new ATOM 0 HA ILE A 7 8.995 -0.929 -2.642 1.00 0.00 H new ATOM 0 HB ILE A 7 11.707 -0.993 -3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.155 -3.117 -2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.803 -3.197 -4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.462 -0.999 -1.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.569 0.486 -1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.775 -0.802 -1.002 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.139 -4.569 -2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.119 -3.226 -3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.461 -3.145 -1.477 1.00 0.00 H new ATOM 48 N VAL A 8 9.373 1.390 -4.806 1.00 0.00 N ATOM 49 CA VAL A 8 9.175 2.824 -5.083 1.00 0.00 C ATOM 50 C VAL A 8 7.675 3.079 -4.868 1.00 0.00 C ATOM 51 O VAL A 8 7.330 4.018 -4.158 1.00 0.00 O ATOM 52 CB VAL A 8 9.564 3.104 -6.529 1.00 0.00 C ATOM 53 CG1 VAL A 8 9.715 4.573 -6.771 1.00 0.00 C ATOM 54 CG2 VAL A 8 10.976 2.442 -6.871 1.00 0.00 C ATOM 0 H VAL A 8 9.386 0.821 -5.652 1.00 0.00 H new ATOM 0 HA VAL A 8 9.779 3.466 -4.443 1.00 0.00 H new ATOM 0 HB VAL A 8 8.772 2.688 -7.151 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.993 4.744 -7.811 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.771 5.075 -6.561 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.491 4.971 -6.118 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.235 2.654 -7.908 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.741 2.856 -6.214 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.917 1.363 -6.725 1.00 0.00 H new ATOM 55 N ALA A 9 6.804 2.166 -5.326 1.00 0.00 N ATOM 56 CA ALA A 9 5.364 2.309 -5.130 1.00 0.00 C ATOM 57 C ALA A 9 4.945 2.112 -3.679 1.00 0.00 C ATOM 58 O ALA A 9 4.191 2.931 -3.187 1.00 0.00 O ATOM 59 CB ALA A 9 4.540 1.335 -6.000 1.00 0.00 C ATOM 0 H ALA A 9 7.077 1.324 -5.833 1.00 0.00 H new ATOM 0 HA ALA A 9 5.152 3.334 -5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.478 1.488 -5.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.752 1.520 -7.053 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.808 0.308 -5.751 1.00 0.00 H new ATOM 60 N ARG A 10 5.580 1.179 -2.968 1.00 0.00 N ATOM 61 CA ARG A 10 5.371 1.062 -1.519 1.00 0.00 C ATOM 62 C ARG A 10 5.932 2.253 -0.720 1.00 0.00 C ATOM 63 O ARG A 10 5.257 2.806 0.142 1.00 0.00 O ATOM 64 CB ARG A 10 5.852 -0.253 -0.884 1.00 0.00 C ATOM 65 CG ARG A 10 5.278 -0.446 0.537 1.00 0.00 C ATOM 66 CD ARG A 10 3.772 -0.624 0.624 1.00 0.00 C ATOM 67 NE ARG A 10 3.307 -1.949 1.037 1.00 0.00 N ATOM 68 CZ ARG A 10 3.541 -3.153 0.511 1.00 0.00 C ATOM 69 NH1 ARG A 10 4.251 -3.273 -0.593 1.00 0.00 N ATOM 70 NH2 ARG A 10 2.970 -4.233 1.020 1.00 0.00 N ATOM 0 H ARG A 10 6.234 0.502 -3.361 1.00 0.00 H new ATOM 0 HA ARG A 10 4.283 1.065 -1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.554 -1.091 -1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.941 -0.259 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.754 -1.318 0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.558 0.416 1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.379 0.112 1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.342 -0.397 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 10 2.706 -1.953 1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.626 -2.442 -1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.426 -4.197 -0.989 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.345 -4.150 1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.155 -5.149 0.611 1.00 0.00 H new ATOM 71 N SER A 11 7.080 2.766 -1.176 1.00 0.00 N ATOM 72 CA SER A 11 7.666 4.001 -0.616 1.00 0.00 C ATOM 73 C SER A 11 6.705 5.196 -0.767 1.00 0.00 C ATOM 74 O SER A 11 6.235 5.756 0.220 1.00 0.00 O ATOM 75 CB SER A 11 9.012 4.358 -1.261 1.00 0.00 C ATOM 76 OG SER A 11 9.516 5.573 -0.693 1.00 0.00 O ATOM 0 H SER A 11 7.626 2.350 -1.931 1.00 0.00 H new ATOM 0 HA SER A 11 7.835 3.798 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.726 3.549 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.890 4.473 -2.338 1.00 0.00 H new ATOM 0 HG SER A 11 10.376 5.795 -1.107 1.00 0.00 H new ATOM 77 N ASN A 12 6.250 5.392 -2.011 1.00 0.00 N ATOM 78 CA ASN A 12 5.186 6.387 -2.353 1.00 0.00 C ATOM 79 C ASN A 12 3.865 6.081 -1.611 1.00 0.00 C ATOM 80 O ASN A 12 3.279 7.010 -1.081 1.00 0.00 O ATOM 81 CB ASN A 12 5.095 6.425 -3.861 1.00 0.00 C ATOM 82 CG ASN A 12 6.367 6.841 -4.614 1.00 0.00 C ATOM 83 OD1 ASN A 12 6.704 6.373 -5.683 1.00 0.00 O ATOM 84 ND2 ASN A 12 7.071 7.783 -4.033 1.00 0.00 N ATOM 0 H ASN A 12 6.598 4.874 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 12 5.430 7.391 -2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.800 5.435 -4.210 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.295 7.112 -4.137 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.918 8.135 -4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.771 8.163 -3.135 1.00 0.00 H new ATOM 85 N PHE A 13 3.527 4.804 -1.425 1.00 0.00 N ATOM 86 CA PHE A 13 2.321 4.355 -0.703 1.00 0.00 C ATOM 87 C PHE A 13 2.397 4.811 0.769 1.00 0.00 C ATOM 88 O PHE A 13 1.462 5.439 1.247 1.00 0.00 O ATOM 89 CB PHE A 13 2.022 2.847 -0.818 1.00 0.00 C ATOM 90 CG PHE A 13 0.698 2.422 -0.263 1.00 0.00 C ATOM 91 CD1 PHE A 13 0.498 2.224 1.109 1.00 0.00 C ATOM 92 CD2 PHE A 13 -0.298 2.213 -1.216 1.00 0.00 C ATOM 93 CE1 PHE A 13 -0.847 1.922 1.542 1.00 0.00 C ATOM 94 CE2 PHE A 13 -1.574 1.821 -0.799 1.00 0.00 C ATOM 95 CZ PHE A 13 -1.839 1.689 0.568 1.00 0.00 C ATOM 0 H PHE A 13 4.092 4.031 -1.777 1.00 0.00 H new ATOM 0 HA PHE A 13 1.473 4.832 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.067 2.562 -1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.809 2.295 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.314 2.294 1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.086 2.352 -2.266 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.088 1.876 2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.348 1.622 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.830 1.401 0.886 1.00 0.00 H new ATOM 96 N ASN A 14 3.532 4.588 1.447 1.00 0.00 N ATOM 97 CA ASN A 14 3.704 5.037 2.835 1.00 0.00 C ATOM 98 C ASN A 14 3.871 6.569 2.951 1.00 0.00 C ATOM 99 O ASN A 14 3.520 7.122 3.985 1.00 0.00 O ATOM 100 CB ASN A 14 4.810 4.299 3.519 1.00 0.00 C ATOM 101 CG ASN A 14 4.732 2.775 3.434 1.00 0.00 C ATOM 102 OD1 ASN A 14 5.595 2.076 2.920 1.00 0.00 O ATOM 103 ND2 ASN A 14 3.657 2.250 3.955 1.00 0.00 N ATOM 0 H ASN A 14 4.340 4.102 1.059 1.00 0.00 H new ATOM 0 HA ASN A 14 2.779 4.794 3.357 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.759 4.622 3.090 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.821 4.587 4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.524 1.239 3.939 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.950 2.851 4.379 1.00 0.00 H new ATOM 104 N VAL A 15 4.381 7.260 1.919 1.00 0.00 N ATOM 105 CA VAL A 15 4.367 8.762 1.912 1.00 0.00 C ATOM 106 C VAL A 15 2.904 9.178 1.714 1.00 0.00 C ATOM 107 O VAL A 15 2.428 10.017 2.452 1.00 0.00 O ATOM 108 CB VAL A 15 5.317 9.357 0.885 1.00 0.00 C ATOM 109 CG1 VAL A 15 5.331 10.913 0.906 1.00 0.00 C ATOM 110 CG2 VAL A 15 6.818 8.959 1.024 1.00 0.00 C ATOM 0 H VAL A 15 4.801 6.833 1.093 1.00 0.00 H new ATOM 0 HA VAL A 15 4.744 9.159 2.855 1.00 0.00 H new ATOM 0 HB VAL A 15 4.907 8.940 -0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.027 11.281 0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.331 11.289 0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.645 11.261 1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.397 9.443 0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.190 9.278 1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.917 7.877 0.934 1.00 0.00 H new ATOM 111 N CYS A 16 2.142 8.491 0.830 1.00 0.00 N ATOM 112 CA CYS A 16 0.685 8.644 0.762 1.00 0.00 C ATOM 113 C CYS A 16 0.028 8.456 2.142 1.00 0.00 C ATOM 114 O CYS A 16 -0.607 9.396 2.607 1.00 0.00 O ATOM 115 CB CYS A 16 0.006 7.923 -0.449 1.00 0.00 C ATOM 116 SG CYS A 16 -1.796 8.024 -0.293 1.00 0.00 S ATOM 0 H CYS A 16 2.522 7.826 0.156 1.00 0.00 H new ATOM 0 HA CYS A 16 0.484 9.685 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.325 8.384 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.319 6.880 -0.485 1.00 0.00 H new ATOM 117 N ARG A 17 0.454 7.437 2.876 1.00 0.00 N ATOM 118 CA ARG A 17 -0.042 7.112 4.241 1.00 0.00 C ATOM 119 C ARG A 17 0.862 7.662 5.347 1.00 0.00 C ATOM 120 O ARG A 17 0.906 7.139 6.466 1.00 0.00 O ATOM 121 CB ARG A 17 -0.418 5.649 4.189 1.00 0.00 C ATOM 122 CG ARG A 17 -1.190 5.172 5.459 1.00 0.00 C ATOM 123 CD ARG A 17 -0.720 3.884 6.175 1.00 0.00 C ATOM 124 NE ARG A 17 0.676 4.051 6.595 1.00 0.00 N ATOM 125 CZ ARG A 17 1.671 3.178 6.423 1.00 0.00 C ATOM 126 NH1 ARG A 17 1.489 1.975 5.894 1.00 0.00 N ATOM 127 NH2 ARG A 17 2.937 3.576 6.622 1.00 0.00 N ATOM 0 H ARG A 17 1.170 6.789 2.548 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.947 7.635 4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.033 5.469 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.486 5.051 4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.162 5.983 6.187 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.234 5.032 5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.352 3.683 7.040 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.812 3.027 5.507 1.00 0.00 H new ATOM 0 HE ARG A 17 0.910 4.924 7.067 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.557 1.683 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.281 1.342 5.782 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.131 4.537 6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.705 2.917 6.493 1.00 0.00 H new ATOM 154 N PRO A 22 -6.159 7.943 4.566 1.00 0.00 N ATOM 155 CA PRO A 22 -6.646 6.564 4.557 1.00 0.00 C ATOM 156 C PRO A 22 -5.890 5.706 3.523 1.00 0.00 C ATOM 157 O PRO A 22 -5.724 6.068 2.369 1.00 0.00 O ATOM 158 CB PRO A 22 -8.129 6.651 4.203 1.00 0.00 C ATOM 159 CG PRO A 22 -8.515 8.082 4.588 1.00 0.00 C ATOM 160 CD PRO A 22 -7.258 8.869 4.252 1.00 0.00 C ATOM 0 HA PRO A 22 -6.487 6.086 5.524 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.299 6.463 3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.715 5.917 4.755 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.377 8.435 4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.773 8.162 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.242 9.165 3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.190 9.783 4.842 1.00 0.00 H new ATOM 161 N GLU A 23 -5.650 4.468 3.972 1.00 0.00 N ATOM 162 CA GLU A 23 -4.891 3.433 3.233 1.00 0.00 C ATOM 163 C GLU A 23 -5.422 3.177 1.797 1.00 0.00 C ATOM 164 O GLU A 23 -4.650 2.978 0.869 1.00 0.00 O ATOM 165 CB GLU A 23 -4.916 2.062 3.923 1.00 0.00 C ATOM 166 CG GLU A 23 -4.158 2.069 5.263 1.00 0.00 C ATOM 167 CD GLU A 23 -5.079 2.290 6.464 1.00 0.00 C ATOM 168 OE1 GLU A 23 -5.627 3.414 6.570 1.00 0.00 O ATOM 169 OE2 GLU A 23 -5.289 1.315 7.208 1.00 0.00 O ATOM 0 H GLU A 23 -5.983 4.143 4.880 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.884 3.849 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.950 1.763 4.094 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.474 1.317 3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.633 1.121 5.383 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.401 2.853 5.243 1.00 0.00 H new ATOM 170 N ALA A 24 -6.749 3.218 1.643 1.00 0.00 N ATOM 171 CA ALA A 24 -7.400 2.973 0.313 1.00 0.00 C ATOM 172 C ALA A 24 -7.162 4.069 -0.715 1.00 0.00 C ATOM 173 O ALA A 24 -7.014 3.789 -1.899 1.00 0.00 O ATOM 174 CB ALA A 24 -8.893 2.710 0.538 1.00 0.00 C ATOM 0 H ALA A 24 -7.403 3.414 2.401 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.927 2.095 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.379 2.530 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.016 1.836 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.347 3.577 1.018 1.00 0.00 H new ATOM 175 N LEU A 25 -7.035 5.298 -0.233 1.00 0.00 N ATOM 176 CA LEU A 25 -6.657 6.453 -1.097 1.00 0.00 C ATOM 177 C LEU A 25 -5.237 6.268 -1.656 1.00 0.00 C ATOM 178 O LEU A 25 -5.018 6.304 -2.849 1.00 0.00 O ATOM 179 CB LEU A 25 -6.752 7.790 -0.339 1.00 0.00 C ATOM 180 CG LEU A 25 -8.177 8.377 -0.223 1.00 0.00 C ATOM 181 CD1 LEU A 25 -8.741 8.724 -1.606 1.00 0.00 C ATOM 182 CD2 LEU A 25 -9.138 7.488 0.575 1.00 0.00 C ATOM 0 H LEU A 25 -7.184 5.540 0.747 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.367 6.484 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.350 7.650 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.115 8.519 -0.839 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.086 9.299 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.745 9.135 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.097 9.460 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.783 7.823 -2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.120 7.960 0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.223 6.516 0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.755 7.355 1.587 1.00 0.00 H new ATOM 183 N CYS A 26 -4.361 5.809 -0.775 1.00 0.00 N ATOM 184 CA CYS A 26 -2.985 5.318 -1.160 1.00 0.00 C ATOM 185 C CYS A 26 -3.103 4.193 -2.233 1.00 0.00 C ATOM 186 O CYS A 26 -2.358 4.291 -3.202 1.00 0.00 O ATOM 187 CB CYS A 26 -2.150 5.023 0.105 1.00 0.00 C ATOM 188 SG CYS A 26 -2.148 6.558 1.091 1.00 0.00 S ATOM 0 H CYS A 26 -4.551 5.754 0.226 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.401 6.088 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.582 4.198 0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.134 4.730 -0.160 1.00 0.00 H new ATOM 189 N ALA A 27 -4.072 3.260 -2.158 1.00 0.00 N ATOM 190 CA ALA A 27 -4.262 2.296 -3.307 1.00 0.00 C ATOM 191 C ALA A 27 -4.698 2.885 -4.637 1.00 0.00 C ATOM 192 O ALA A 27 -4.009 2.669 -5.637 1.00 0.00 O ATOM 193 CB ALA A 27 -5.135 1.090 -2.873 1.00 0.00 C ATOM 0 H ALA A 27 -4.711 3.139 -1.372 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.254 1.951 -3.535 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.259 0.409 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.648 0.566 -2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.112 1.447 -2.548 1.00 0.00 H new ATOM 194 N THR A 28 -5.702 3.749 -4.567 1.00 0.00 N ATOM 195 CA THR A 28 -6.218 4.465 -5.794 1.00 0.00 C ATOM 196 C THR A 28 -5.121 5.395 -6.366 1.00 0.00 C ATOM 197 O THR A 28 -4.920 5.435 -7.572 1.00 0.00 O ATOM 198 CB THR A 28 -7.494 5.177 -5.452 1.00 0.00 C ATOM 199 OG1 THR A 28 -7.397 6.236 -4.495 1.00 0.00 O ATOM 200 CG2 THR A 28 -8.627 4.272 -4.856 1.00 0.00 C ATOM 0 H THR A 28 -6.188 3.989 -3.703 1.00 0.00 H new ATOM 0 HA THR A 28 -6.454 3.754 -6.586 1.00 0.00 H new ATOM 0 HB THR A 28 -7.731 5.554 -6.447 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.578 6.126 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.505 4.881 -4.643 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.889 3.496 -5.575 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.275 3.808 -3.934 1.00 0.00 H new ATOM 201 N TYR A 29 -4.395 6.093 -5.484 1.00 0.00 N ATOM 202 CA TYR A 29 -3.335 7.123 -5.810 1.00 0.00 C ATOM 203 C TYR A 29 -1.989 6.515 -6.219 1.00 0.00 C ATOM 204 O TYR A 29 -1.333 7.100 -7.091 1.00 0.00 O ATOM 205 CB TYR A 29 -3.319 8.242 -4.771 1.00 0.00 C ATOM 206 CG TYR A 29 -4.493 9.187 -4.976 1.00 0.00 C ATOM 207 CD1 TYR A 29 -5.857 8.789 -4.865 1.00 0.00 C ATOM 208 CD2 TYR A 29 -4.144 10.554 -5.114 1.00 0.00 C ATOM 209 CE1 TYR A 29 -6.858 9.771 -4.837 1.00 0.00 C ATOM 210 CE2 TYR A 29 -5.147 11.546 -5.083 1.00 0.00 C ATOM 211 CZ TYR A 29 -6.503 11.135 -4.934 1.00 0.00 C ATOM 212 OH TYR A 29 -7.465 12.077 -4.846 1.00 0.00 O ATOM 0 H TYR A 29 -4.515 5.970 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.612 7.629 -6.735 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.361 7.815 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.383 8.797 -4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.117 7.743 -4.803 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.110 10.836 -5.243 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.895 9.486 -4.742 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.893 12.592 -5.170 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.061 12.966 -4.930 1.00 0.00 H new ATOM 213 N THR A 30 -1.548 5.391 -5.654 1.00 0.00 N ATOM 214 CA THR A 30 -0.210 4.817 -5.968 1.00 0.00 C ATOM 215 C THR A 30 -0.167 3.496 -6.743 1.00 0.00 C ATOM 216 O THR A 30 0.909 2.986 -7.041 1.00 0.00 O ATOM 217 CB THR A 30 0.700 4.688 -4.741 1.00 0.00 C ATOM 218 OG1 THR A 30 0.144 3.764 -3.798 1.00 0.00 O ATOM 219 CG2 THR A 30 1.027 6.045 -4.114 1.00 0.00 C ATOM 0 H THR A 30 -2.085 4.850 -4.976 1.00 0.00 H new ATOM 0 HA THR A 30 0.165 5.577 -6.653 1.00 0.00 H new ATOM 0 HB THR A 30 1.655 4.283 -5.074 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.603 4.188 -3.327 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.674 5.900 -3.249 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.536 6.671 -4.847 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.104 6.532 -3.799 1.00 0.00 H new ATOM 220 N GLY A 31 -1.343 2.958 -7.100 1.00 0.00 N ATOM 221 CA GLY A 31 -1.446 1.694 -7.869 1.00 0.00 C ATOM 222 C GLY A 31 -1.015 0.476 -7.043 1.00 0.00 C ATOM 223 O GLY A 31 -0.146 -0.293 -7.434 1.00 0.00 O ATOM 0 H GLY A 31 -2.244 3.376 -6.870 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.474 1.558 -8.205 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.825 1.763 -8.762 1.00 0.00 H new ATOM 224 N CYS A 32 -1.682 0.334 -5.906 1.00 0.00 N ATOM 225 CA CYS A 32 -1.454 -0.795 -4.945 1.00 0.00 C ATOM 226 C CYS A 32 -2.842 -1.410 -4.745 1.00 0.00 C ATOM 227 O CYS A 32 -3.883 -0.841 -5.065 1.00 0.00 O ATOM 228 CB CYS A 32 -0.892 -0.248 -3.668 1.00 0.00 C ATOM 229 SG CYS A 32 0.776 0.496 -3.899 1.00 0.00 S ATOM 0 H CYS A 32 -2.403 0.987 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.743 -1.540 -5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.571 0.505 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.832 -1.047 -2.929 1.00 0.00 H new ATOM 230 N ILE A 33 -2.799 -2.595 -4.153 1.00 0.00 N ATOM 231 CA ILE A 33 -4.013 -3.386 -3.873 1.00 0.00 C ATOM 232 C ILE A 33 -4.139 -3.784 -2.405 1.00 0.00 C ATOM 233 O ILE A 33 -3.150 -4.000 -1.703 1.00 0.00 O ATOM 234 CB ILE A 33 -4.110 -4.610 -4.771 1.00 0.00 C ATOM 235 CG1 ILE A 33 -2.935 -5.590 -4.521 1.00 0.00 C ATOM 236 CG2 ILE A 33 -4.152 -4.207 -6.275 1.00 0.00 C ATOM 237 CD1 ILE A 33 -3.030 -7.005 -5.183 1.00 0.00 C ATOM 0 H ILE A 33 -1.934 -3.042 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.853 -2.729 -4.099 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.042 -5.116 -4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.019 -5.115 -4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.833 -5.727 -3.444 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.221 -5.104 -6.890 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.020 -3.574 -6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.244 -3.661 -6.531 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.144 -7.587 -4.927 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.919 -7.519 -4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.093 -6.897 -6.266 1.00 0.00 H new ATOM 238 N ILE A 34 -5.386 -3.945 -1.960 1.00 0.00 N ATOM 239 CA ILE A 34 -5.711 -4.385 -0.609 1.00 0.00 C ATOM 240 C ILE A 34 -6.436 -5.769 -0.716 1.00 0.00 C ATOM 241 O ILE A 34 -7.442 -5.870 -1.409 1.00 0.00 O ATOM 242 CB ILE A 34 -6.553 -3.326 0.095 1.00 0.00 C ATOM 243 CG1 ILE A 34 -5.718 -2.084 0.346 1.00 0.00 C ATOM 244 CG2 ILE A 34 -7.129 -3.866 1.449 1.00 0.00 C ATOM 245 CD1 ILE A 34 -6.480 -0.827 0.778 1.00 0.00 C ATOM 0 H ILE A 34 -6.208 -3.770 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.813 -4.513 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.392 -3.074 -0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.981 -2.317 1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.167 -1.853 -0.565 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.724 -3.088 1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.756 -4.736 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.307 -4.150 2.107 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.776 -0.008 0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.198 -0.553 0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.009 -1.025 1.710 1.00 0.00 H new ATOM 246 N ILE A 35 -5.934 -6.764 0.001 1.00 0.00 N ATOM 247 CA ILE A 35 -6.502 -8.147 0.007 1.00 0.00 C ATOM 248 C ILE A 35 -7.201 -8.327 1.364 1.00 0.00 C ATOM 249 O ILE A 35 -6.581 -8.035 2.380 1.00 0.00 O ATOM 250 CB ILE A 35 -5.349 -9.112 -0.154 1.00 0.00 C ATOM 251 CG1 ILE A 35 -4.631 -8.908 -1.490 1.00 0.00 C ATOM 252 CG2 ILE A 35 -5.793 -10.585 -0.237 1.00 0.00 C ATOM 253 CD1 ILE A 35 -3.123 -9.037 -1.368 1.00 0.00 C ATOM 0 H ILE A 35 -5.119 -6.657 0.604 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.217 -8.324 -0.796 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.729 -8.915 0.721 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.997 -9.639 -2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.877 -7.922 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.917 -11.223 -0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.323 -10.857 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.454 -10.718 -1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.664 -8.883 -2.345 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.749 -8.288 -0.670 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.871 -10.032 -1.002 1.00 0.00 H new ATOM 254 N PRO A 36 -8.383 -8.970 1.402 1.00 0.00 N ATOM 255 CA PRO A 36 -9.076 -9.279 2.668 1.00 0.00 C ATOM 256 C PRO A 36 -8.251 -10.060 3.709 1.00 0.00 C ATOM 257 O PRO A 36 -8.469 -9.952 4.914 1.00 0.00 O ATOM 258 CB PRO A 36 -10.261 -10.130 2.236 1.00 0.00 C ATOM 259 CG PRO A 36 -10.632 -9.524 0.883 1.00 0.00 C ATOM 260 CD PRO A 36 -9.259 -9.265 0.250 1.00 0.00 C ATOM 0 HA PRO A 36 -9.322 -8.346 3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.993 -11.183 2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.085 -10.068 2.947 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.233 -10.207 0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.208 -8.605 0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.907 -10.133 -0.307 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.293 -8.430 -0.449 1.00 0.00 H new ATOM 261 N GLY A 37 -7.350 -10.853 3.158 1.00 0.00 N ATOM 262 CA GLY A 37 -6.362 -11.682 3.876 1.00 0.00 C ATOM 263 C GLY A 37 -5.353 -10.835 4.664 1.00 0.00 C ATOM 264 O GLY A 37 -5.491 -9.618 4.806 1.00 0.00 O ATOM 0 H GLY A 37 -7.272 -10.951 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.882 -12.353 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.828 -12.308 3.161 1.00 0.00 H new ATOM 265 N ALA A 38 -4.289 -11.502 5.091 1.00 0.00 N ATOM 266 CA ALA A 38 -3.238 -10.895 5.940 1.00 0.00 C ATOM 267 C ALA A 38 -1.820 -10.851 5.356 1.00 0.00 C ATOM 268 O ALA A 38 -0.853 -10.516 6.041 1.00 0.00 O ATOM 269 CB ALA A 38 -3.264 -11.622 7.279 1.00 0.00 C ATOM 0 H ALA A 38 -4.118 -12.482 4.865 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.482 -9.837 6.033 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.501 -11.203 7.935 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.245 -11.502 7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.064 -12.682 7.121 1.00 0.00 H new ATOM 270 N THR A 39 -1.694 -11.206 4.078 1.00 0.00 N ATOM 271 CA THR A 39 -0.372 -11.190 3.390 1.00 0.00 C ATOM 272 C THR A 39 -0.531 -10.735 1.933 1.00 0.00 C ATOM 273 O THR A 39 -1.616 -10.621 1.393 1.00 0.00 O ATOM 274 CB THR A 39 0.314 -12.530 3.655 1.00 0.00 C ATOM 275 OG1 THR A 39 1.717 -12.313 3.720 1.00 0.00 O ATOM 276 CG2 THR A 39 0.133 -13.611 2.544 1.00 0.00 C ATOM 0 H THR A 39 -2.472 -11.507 3.491 1.00 0.00 H new ATOM 0 HA THR A 39 0.314 -10.442 3.788 1.00 0.00 H new ATOM 0 HB THR A 39 -0.147 -12.898 4.572 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.172 -13.164 3.891 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.659 -14.521 2.833 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.927 -13.829 2.418 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.541 -13.239 1.604 1.00 0.00 H new ATOM 277 N CYS A 40 0.645 -10.552 1.356 1.00 0.00 N ATOM 278 CA CYS A 40 0.875 -10.027 0.008 1.00 0.00 C ATOM 279 C CYS A 40 1.400 -11.109 -0.959 1.00 0.00 C ATOM 280 O CYS A 40 2.202 -11.952 -0.549 1.00 0.00 O ATOM 281 CB CYS A 40 1.820 -8.864 0.136 1.00 0.00 C ATOM 282 SG CYS A 40 1.176 -7.425 1.044 1.00 0.00 S ATOM 0 H CYS A 40 1.516 -10.776 1.837 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.066 -9.695 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.727 -9.209 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.108 -8.541 -0.864 1.00 0.00 H new ATOM 283 N PRO A 41 0.939 -11.099 -2.214 1.00 0.00 N ATOM 284 CA PRO A 41 1.344 -12.089 -3.232 1.00 0.00 C ATOM 285 C PRO A 41 2.796 -11.836 -3.684 1.00 0.00 C ATOM 286 O PRO A 41 3.279 -10.724 -3.623 1.00 0.00 O ATOM 287 CB PRO A 41 0.357 -11.913 -4.373 1.00 0.00 C ATOM 288 CG PRO A 41 -0.144 -10.478 -4.256 1.00 0.00 C ATOM 289 CD PRO A 41 -0.004 -10.117 -2.788 1.00 0.00 C ATOM 0 HA PRO A 41 1.325 -13.110 -2.851 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.836 -12.085 -5.337 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.465 -12.624 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.442 -9.806 -4.883 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.181 -10.397 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.372 -9.101 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.968 -10.161 -2.282 1.00 0.00 H new ATOM 290 N GLY A 42 3.349 -12.877 -4.317 1.00 0.00 N ATOM 291 CA GLY A 42 4.719 -12.884 -4.873 1.00 0.00 C ATOM 292 C GLY A 42 5.043 -11.726 -5.840 1.00 0.00 C ATOM 293 O GLY A 42 6.210 -11.399 -6.043 1.00 0.00 O ATOM 0 H GLY A 42 2.853 -13.756 -4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.429 -12.855 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.877 -13.827 -5.396 1.00 0.00 H new ATOM 294 N ASP A 43 4.000 -11.120 -6.411 1.00 0.00 N ATOM 295 CA ASP A 43 4.128 -9.972 -7.301 1.00 0.00 C ATOM 296 C ASP A 43 3.831 -8.591 -6.698 1.00 0.00 C ATOM 297 O ASP A 43 4.020 -7.563 -7.345 1.00 0.00 O ATOM 298 CB ASP A 43 3.247 -10.177 -8.570 1.00 0.00 C ATOM 299 CG ASP A 43 1.740 -10.207 -8.318 1.00 0.00 C ATOM 300 OD1 ASP A 43 1.339 -10.696 -7.235 1.00 0.00 O ATOM 301 OD2 ASP A 43 1.000 -9.757 -9.219 1.00 0.00 O ATOM 0 H ASP A 43 3.035 -11.418 -6.265 1.00 0.00 H new ATOM 0 HA ASP A 43 5.192 -9.947 -7.538 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.465 -9.377 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.538 -11.113 -9.048 1.00 0.00 H new ATOM 302 N TYR A 44 3.268 -8.584 -5.480 1.00 0.00 N ATOM 303 CA TYR A 44 2.904 -7.317 -4.781 1.00 0.00 C ATOM 304 C TYR A 44 3.471 -7.292 -3.345 1.00 0.00 C ATOM 305 O TYR A 44 2.927 -6.599 -2.474 1.00 0.00 O ATOM 306 CB TYR A 44 1.416 -7.058 -4.846 1.00 0.00 C ATOM 307 CG TYR A 44 0.847 -6.291 -6.032 1.00 0.00 C ATOM 308 CD1 TYR A 44 0.854 -6.980 -7.239 1.00 0.00 C ATOM 309 CD2 TYR A 44 0.203 -5.050 -5.890 1.00 0.00 C ATOM 310 CE1 TYR A 44 0.207 -6.440 -8.361 1.00 0.00 C ATOM 311 CE2 TYR A 44 -0.389 -4.467 -7.023 1.00 0.00 C ATOM 312 CZ TYR A 44 -0.385 -5.162 -8.242 1.00 0.00 C ATOM 313 OH TYR A 44 -0.957 -4.573 -9.325 1.00 0.00 O ATOM 0 H TYR A 44 3.051 -9.429 -4.952 1.00 0.00 H new ATOM 0 HA TYR A 44 3.373 -6.485 -5.307 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.913 -8.024 -4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.137 -6.518 -3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.358 -7.932 -7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.164 -4.555 -4.931 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.163 -6.987 -9.291 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.844 -3.490 -6.956 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.318 -3.698 -9.069 1.00 0.00 H new ATOM 314 N ALA A 45 4.572 -8.007 -3.101 1.00 0.00 N ATOM 315 CA ALA A 45 5.176 -8.044 -1.772 1.00 0.00 C ATOM 316 C ALA A 45 6.587 -7.459 -1.647 1.00 0.00 C ATOM 317 O ALA A 45 7.565 -7.986 -2.181 1.00 0.00 O ATOM 318 CB ALA A 45 5.190 -9.511 -1.247 1.00 0.00 C ATOM 0 H ALA A 45 5.059 -8.564 -3.803 1.00 0.00 H new ATOM 0 HA ALA A 45 4.545 -7.390 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.641 -9.538 -0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.169 -9.887 -1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.770 -10.135 -1.927 1.00 0.00 H new ATOM 319 N ASN A 46 6.623 -6.272 -1.055 1.00 0.00 N ATOM 320 CA ASN A 46 7.884 -5.496 -0.925 1.00 0.00 C ATOM 321 C ASN A 46 8.512 -5.663 0.477 1.00 0.00 C ATOM 322 O ASN A 46 7.736 -5.866 1.449 1.00 0.00 O ATOM 323 CB ASN A 46 7.617 -4.055 -1.283 1.00 0.00 C ATOM 324 CG ASN A 46 7.113 -3.812 -2.706 1.00 0.00 C ATOM 325 OD1 ASN A 46 6.288 -2.948 -2.983 1.00 0.00 O ATOM 326 ND2 ASN A 46 7.604 -4.586 -3.648 1.00 0.00 N ATOM 327 OXT ASN A 46 9.757 -5.599 0.542 1.00 0.00 O ATOM 0 H ASN A 46 5.805 -5.813 -0.653 1.00 0.00 H new ATOM 0 HA ASN A 46 8.625 -5.885 -1.623 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.883 -3.655 -0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 46 8.536 -3.487 -1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.299 -4.469 -4.614 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.290 -5.303 -3.413 1.00 0.00 H new