USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 385 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 5 ASN : amide:sc= -1.7! C(o=-1.7!,f=-5.2!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 162:sc= -0.113 (180deg=-0.821) USER MOD Single : A 25 ASN : amide:sc= -3.37! C(o=-3.4!,f=-16!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -2.43! C(o=-2.4!,f=-2.7!) USER MOD Single : A 38 SER OG : rot -133:sc= -2.9 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot -32:sc= 0.536 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.651 6.187 7.324 1.00 0.00 N ATOM 2 CA PRO A 1 -6.886 6.450 5.914 1.00 0.00 C ATOM 3 C PRO A 1 -6.564 5.218 5.065 1.00 0.00 C ATOM 4 O PRO A 1 -7.458 4.446 4.722 1.00 0.00 O ATOM 5 CB PRO A 1 -6.007 7.645 5.584 1.00 0.00 C ATOM 6 CG PRO A 1 -4.968 7.716 6.691 1.00 0.00 C ATOM 7 CD PRO A 1 -5.433 6.817 7.825 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.592 5.179 7.472 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.448 6.522 7.865 1.00 0.00 H new ATOM 0 HA PRO A 1 -7.931 6.669 5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -5.533 7.524 4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -6.595 8.562 5.540 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -3.995 7.393 6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -4.852 8.742 7.040 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -4.677 6.073 8.076 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.628 7.391 8.731 1.00 0.00 H new ATOM 15 N ILE A 2 -5.284 5.072 4.754 1.00 0.00 N ATOM 16 CA ILE A 2 -4.834 3.947 3.952 1.00 0.00 C ATOM 17 C ILE A 2 -3.892 3.078 4.786 1.00 0.00 C ATOM 18 O ILE A 2 -2.732 3.433 4.993 1.00 0.00 O ATOM 19 CB ILE A 2 -4.218 4.437 2.640 1.00 0.00 C ATOM 20 CG1 ILE A 2 -3.162 5.513 2.897 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.301 4.917 1.671 1.00 0.00 C ATOM 22 CD1 ILE A 2 -3.814 6.879 3.126 1.00 0.00 C ATOM 0 H ILE A 2 -4.545 5.713 5.043 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.679 3.320 3.666 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.711 3.596 2.166 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.565 5.241 3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.481 5.569 2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.836 5.260 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.983 4.095 1.451 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.857 5.738 2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.041 7.626 3.306 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.391 7.159 2.244 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.476 6.826 3.991 1.00 0.00 H new ATOM 34 N GLU A 3 -4.424 1.954 5.244 1.00 0.00 N ATOM 35 CA GLU A 3 -3.645 1.031 6.051 1.00 0.00 C ATOM 36 C GLU A 3 -3.518 -0.319 5.341 1.00 0.00 C ATOM 37 O GLU A 3 -4.214 -0.576 4.360 1.00 0.00 O ATOM 38 CB GLU A 3 -4.261 0.863 7.441 1.00 0.00 C ATOM 39 CG GLU A 3 -5.670 0.272 7.349 1.00 0.00 C ATOM 40 CD GLU A 3 -6.532 0.724 8.529 1.00 0.00 C ATOM 41 OE1 GLU A 3 -6.473 1.931 8.845 1.00 0.00 O ATOM 42 OE2 GLU A 3 -7.231 -0.149 9.088 1.00 0.00 O ATOM 0 H GLU A 3 -5.386 1.662 5.071 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.646 1.447 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.629 0.213 8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.300 1.829 7.944 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.137 0.580 6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.611 -0.816 7.333 1.00 0.00 H new ATOM 49 N VAL A 4 -2.624 -1.145 5.864 1.00 0.00 N ATOM 50 CA VAL A 4 -2.397 -2.462 5.292 1.00 0.00 C ATOM 51 C VAL A 4 -2.637 -3.526 6.365 1.00 0.00 C ATOM 52 O VAL A 4 -2.637 -3.223 7.556 1.00 0.00 O ATOM 53 CB VAL A 4 -0.995 -2.532 4.682 1.00 0.00 C ATOM 54 CG1 VAL A 4 0.079 -2.315 5.749 1.00 0.00 C ATOM 55 CG2 VAL A 4 -0.783 -3.859 3.952 1.00 0.00 C ATOM 0 H VAL A 4 -2.048 -0.928 6.678 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.099 -2.654 4.481 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.906 -1.728 3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.066 -2.370 5.289 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.055 -1.334 6.205 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.008 -3.086 6.514 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.221 -3.884 3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.901 -4.684 4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.518 -3.956 3.153 1.00 0.00 H new ATOM 65 N ASN A 5 -2.835 -4.752 5.901 1.00 0.00 N ATOM 66 CA ASN A 5 -3.075 -5.864 6.806 1.00 0.00 C ATOM 67 C ASN A 5 -1.741 -6.523 7.164 1.00 0.00 C ATOM 68 O ASN A 5 -0.678 -6.005 6.822 1.00 0.00 O ATOM 69 CB ASN A 5 -3.965 -6.922 6.153 1.00 0.00 C ATOM 70 CG ASN A 5 -5.382 -6.388 5.931 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.613 -5.195 5.824 1.00 0.00 O ATOM 72 ND2 ASN A 5 -6.314 -7.335 5.869 1.00 0.00 N ATOM 0 H ASN A 5 -2.834 -4.999 4.911 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.571 -5.474 7.695 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.534 -7.226 5.199 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.002 -7.810 6.784 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.291 -7.080 5.724 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.052 -8.316 5.966 1.00 0.00 H new ATOM 79 N ASP A 6 -1.840 -7.653 7.846 1.00 0.00 N ATOM 80 CA ASP A 6 -0.655 -8.388 8.254 1.00 0.00 C ATOM 81 C ASP A 6 -0.479 -9.607 7.345 1.00 0.00 C ATOM 82 O ASP A 6 0.638 -10.081 7.148 1.00 0.00 O ATOM 83 CB ASP A 6 -0.784 -8.886 9.695 1.00 0.00 C ATOM 84 CG ASP A 6 0.406 -9.700 10.206 1.00 0.00 C ATOM 85 OD1 ASP A 6 1.518 -9.129 10.226 1.00 0.00 O ATOM 86 OD2 ASP A 6 0.177 -10.876 10.565 1.00 0.00 O ATOM 0 H ASP A 6 -2.723 -8.079 8.127 1.00 0.00 H new ATOM 0 HA ASP A 6 0.201 -7.717 8.181 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.925 -8.026 10.350 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.683 -9.497 9.773 1.00 0.00 H new ATOM 91 N ASP A 7 -1.599 -10.079 6.818 1.00 0.00 N ATOM 92 CA ASP A 7 -1.582 -11.233 5.936 1.00 0.00 C ATOM 93 C ASP A 7 -0.764 -10.903 4.686 1.00 0.00 C ATOM 94 O ASP A 7 -0.303 -11.802 3.985 1.00 0.00 O ATOM 95 CB ASP A 7 -2.997 -11.607 5.490 1.00 0.00 C ATOM 96 CG ASP A 7 -3.237 -13.104 5.288 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.548 -13.887 5.976 1.00 0.00 O ATOM 98 OD2 ASP A 7 -4.105 -13.432 4.450 1.00 0.00 O ATOM 0 H ASP A 7 -2.524 -9.683 6.985 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.144 -12.068 6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.705 -11.238 6.232 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.216 -11.090 4.556 1.00 0.00 H new ATOM 103 N CYS A 8 -0.610 -9.609 4.443 1.00 0.00 N ATOM 104 CA CYS A 8 0.144 -9.149 3.290 1.00 0.00 C ATOM 105 C CYS A 8 1.538 -9.777 3.345 1.00 0.00 C ATOM 106 O CYS A 8 2.156 -9.831 4.406 1.00 0.00 O ATOM 107 CB CYS A 8 0.209 -7.621 3.230 1.00 0.00 C ATOM 108 SG CYS A 8 1.713 -6.947 2.430 1.00 0.00 S ATOM 0 H CYS A 8 -0.995 -8.865 5.025 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.359 -9.463 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.666 -7.255 2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.147 -7.229 4.245 1.00 0.00 H new ATOM 113 N MET A 9 1.990 -10.236 2.187 1.00 0.00 N ATOM 114 CA MET A 9 3.300 -10.859 2.089 1.00 0.00 C ATOM 115 C MET A 9 4.345 -9.862 1.588 1.00 0.00 C ATOM 116 O MET A 9 5.545 -10.097 1.716 1.00 0.00 O ATOM 117 CB MET A 9 3.229 -12.049 1.131 1.00 0.00 C ATOM 118 CG MET A 9 2.670 -13.288 1.836 1.00 0.00 C ATOM 119 SD MET A 9 3.856 -14.618 1.764 1.00 0.00 S ATOM 120 CE MET A 9 3.123 -15.620 0.481 1.00 0.00 C ATOM 0 H MET A 9 1.473 -10.189 1.309 1.00 0.00 H new ATOM 0 HA MET A 9 3.595 -11.198 3.082 1.00 0.00 H new ATOM 0 HB2 MET A 9 2.599 -11.797 0.278 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.223 -12.266 0.740 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.438 -13.052 2.875 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.737 -13.596 1.363 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.742 -16.500 0.308 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.125 -15.933 0.789 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.053 -15.039 -0.439 1.00 0.00 H new ATOM 130 N ALA A 10 3.852 -8.766 1.028 1.00 0.00 N ATOM 131 CA ALA A 10 4.729 -7.732 0.506 1.00 0.00 C ATOM 132 C ALA A 10 5.086 -8.056 -0.945 1.00 0.00 C ATOM 133 O ALA A 10 6.227 -8.407 -1.244 1.00 0.00 O ATOM 134 CB ALA A 10 5.966 -7.613 1.399 1.00 0.00 C ATOM 0 H ALA A 10 2.856 -8.572 0.925 1.00 0.00 H new ATOM 0 HA ALA A 10 4.228 -6.764 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.624 -6.837 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.660 -7.352 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.497 -8.565 1.414 1.00 0.00 H new ATOM 140 N CYS A 11 4.090 -7.929 -1.810 1.00 0.00 N ATOM 141 CA CYS A 11 4.285 -8.204 -3.222 1.00 0.00 C ATOM 142 C CYS A 11 5.116 -7.068 -3.823 1.00 0.00 C ATOM 143 O CYS A 11 6.007 -7.308 -4.637 1.00 0.00 O ATOM 144 CB CYS A 11 2.953 -8.384 -3.953 1.00 0.00 C ATOM 145 SG CYS A 11 2.559 -10.111 -4.415 1.00 0.00 S ATOM 0 H CYS A 11 3.145 -7.639 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 11 4.820 -9.146 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.153 -8.000 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.965 -7.775 -4.857 1.00 0.00 H new ATOM 0 HG CYS A 11 1.411 -10.146 -5.025 1.00 0.00 H new ATOM 150 N GLU A 12 4.795 -5.855 -3.399 1.00 0.00 N ATOM 151 CA GLU A 12 5.501 -4.681 -3.884 1.00 0.00 C ATOM 152 C GLU A 12 4.813 -4.127 -5.133 1.00 0.00 C ATOM 153 O GLU A 12 5.334 -3.222 -5.784 1.00 0.00 O ATOM 154 CB GLU A 12 6.970 -5.002 -4.164 1.00 0.00 C ATOM 155 CG GLU A 12 7.191 -5.313 -5.646 1.00 0.00 C ATOM 156 CD GLU A 12 7.666 -4.070 -6.402 1.00 0.00 C ATOM 157 OE1 GLU A 12 7.831 -3.027 -5.733 1.00 0.00 O ATOM 158 OE2 GLU A 12 7.852 -4.191 -7.633 1.00 0.00 O ATOM 0 H GLU A 12 4.055 -5.659 -2.725 1.00 0.00 H new ATOM 0 HA GLU A 12 5.472 -3.917 -3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.593 -4.158 -3.869 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.281 -5.854 -3.560 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.928 -6.109 -5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.264 -5.679 -6.087 1.00 0.00 H new ATOM 165 N ALA A 13 3.653 -4.693 -5.432 1.00 0.00 N ATOM 166 CA ALA A 13 2.888 -4.268 -6.591 1.00 0.00 C ATOM 167 C ALA A 13 2.358 -2.852 -6.355 1.00 0.00 C ATOM 168 O ALA A 13 2.515 -1.976 -7.204 1.00 0.00 O ATOM 169 CB ALA A 13 1.767 -5.274 -6.861 1.00 0.00 C ATOM 0 H ALA A 13 3.224 -5.443 -4.890 1.00 0.00 H new ATOM 0 HA ALA A 13 3.520 -4.240 -7.479 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.193 -4.955 -7.731 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.198 -6.257 -7.052 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.110 -5.328 -5.993 1.00 0.00 H new ATOM 175 N CYS A 14 1.738 -2.673 -5.196 1.00 0.00 N ATOM 176 CA CYS A 14 1.183 -1.379 -4.838 1.00 0.00 C ATOM 177 C CYS A 14 2.330 -0.369 -4.757 1.00 0.00 C ATOM 178 O CYS A 14 2.143 0.813 -5.040 1.00 0.00 O ATOM 179 CB CYS A 14 0.389 -1.447 -3.532 1.00 0.00 C ATOM 180 SG CYS A 14 1.399 -1.738 -2.033 1.00 0.00 S ATOM 0 H CYS A 14 1.608 -3.402 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 14 0.474 -1.060 -5.602 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.159 -0.513 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.351 -2.243 -3.614 1.00 0.00 H new ATOM 185 N VAL A 15 3.492 -0.874 -4.369 1.00 0.00 N ATOM 186 CA VAL A 15 4.669 -0.030 -4.246 1.00 0.00 C ATOM 187 C VAL A 15 5.187 0.322 -5.642 1.00 0.00 C ATOM 188 O VAL A 15 5.745 1.399 -5.848 1.00 0.00 O ATOM 189 CB VAL A 15 5.721 -0.723 -3.377 1.00 0.00 C ATOM 190 CG1 VAL A 15 7.010 0.100 -3.315 1.00 0.00 C ATOM 191 CG2 VAL A 15 5.178 -0.997 -1.973 1.00 0.00 C ATOM 0 H VAL A 15 3.644 -1.855 -4.136 1.00 0.00 H new ATOM 0 HA VAL A 15 4.417 0.905 -3.746 1.00 0.00 H new ATOM 0 HB VAL A 15 5.957 -1.682 -3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.741 -0.415 -2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.413 0.222 -4.321 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.796 1.080 -2.889 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.945 -1.490 -1.376 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.900 -0.055 -1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.302 -1.641 -2.041 1.00 0.00 H new ATOM 201 N GLU A 16 4.983 -0.606 -6.566 1.00 0.00 N ATOM 202 CA GLU A 16 5.421 -0.407 -7.937 1.00 0.00 C ATOM 203 C GLU A 16 4.380 0.398 -8.715 1.00 0.00 C ATOM 204 O GLU A 16 4.649 0.862 -9.823 1.00 0.00 O ATOM 205 CB GLU A 16 5.704 -1.746 -8.621 1.00 0.00 C ATOM 206 CG GLU A 16 6.800 -1.600 -9.678 1.00 0.00 C ATOM 207 CD GLU A 16 7.483 -2.942 -9.949 1.00 0.00 C ATOM 208 OE1 GLU A 16 6.749 -3.893 -10.299 1.00 0.00 O ATOM 209 OE2 GLU A 16 8.723 -2.989 -9.801 1.00 0.00 O ATOM 0 H GLU A 16 4.520 -1.498 -6.392 1.00 0.00 H new ATOM 0 HA GLU A 16 6.352 0.160 -7.923 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.007 -2.482 -7.876 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.792 -2.121 -9.086 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.370 -1.214 -10.602 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.539 -0.873 -9.342 1.00 0.00 H new ATOM 216 N ILE A 17 3.211 0.539 -8.107 1.00 0.00 N ATOM 217 CA ILE A 17 2.128 1.280 -8.729 1.00 0.00 C ATOM 218 C ILE A 17 2.090 2.698 -8.155 1.00 0.00 C ATOM 219 O ILE A 17 1.741 3.647 -8.857 1.00 0.00 O ATOM 220 CB ILE A 17 0.807 0.522 -8.584 1.00 0.00 C ATOM 221 CG1 ILE A 17 -0.042 0.652 -9.849 1.00 0.00 C ATOM 222 CG2 ILE A 17 0.048 0.979 -7.336 1.00 0.00 C ATOM 223 CD1 ILE A 17 -0.314 2.121 -10.180 1.00 0.00 C ATOM 0 H ILE A 17 2.991 0.152 -7.189 1.00 0.00 H new ATOM 0 HA ILE A 17 2.298 1.374 -9.801 1.00 0.00 H new ATOM 0 HB ILE A 17 1.033 -0.537 -8.456 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.470 0.176 -10.685 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.987 0.126 -9.713 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.887 0.425 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.657 0.793 -6.451 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.167 2.045 -7.411 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.920 2.184 -11.084 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.848 2.588 -9.352 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.632 2.639 -10.340 1.00 0.00 H new ATOM 235 N CYS A 18 2.454 2.799 -6.886 1.00 0.00 N ATOM 236 CA CYS A 18 2.465 4.084 -6.210 1.00 0.00 C ATOM 237 C CYS A 18 3.361 3.970 -4.975 1.00 0.00 C ATOM 238 O CYS A 18 2.873 3.736 -3.869 1.00 0.00 O ATOM 239 CB CYS A 18 1.052 4.548 -5.850 1.00 0.00 C ATOM 240 SG CYS A 18 0.783 6.354 -5.968 1.00 0.00 S ATOM 0 H CYS A 18 2.744 2.011 -6.307 1.00 0.00 H new ATOM 0 HA CYS A 18 2.866 4.845 -6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.342 4.046 -6.507 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.828 4.227 -4.833 1.00 0.00 H new ATOM 245 N PRO A 19 4.689 4.143 -5.209 1.00 0.00 N ATOM 246 CA PRO A 19 5.656 4.061 -4.128 1.00 0.00 C ATOM 247 C PRO A 19 5.611 5.318 -3.255 1.00 0.00 C ATOM 248 O PRO A 19 6.425 5.476 -2.346 1.00 0.00 O ATOM 249 CB PRO A 19 6.998 3.864 -4.815 1.00 0.00 C ATOM 250 CG PRO A 19 6.797 4.306 -6.256 1.00 0.00 C ATOM 251 CD PRO A 19 5.303 4.421 -6.504 1.00 0.00 C ATOM 0 HA PRO A 19 5.450 3.240 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.775 4.454 -4.330 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.312 2.821 -4.766 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.288 5.263 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.243 3.586 -6.942 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.037 5.415 -6.863 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.971 3.710 -7.260 1.00 0.00 H new ATOM 259 N ASP A 20 4.651 6.178 -3.561 1.00 0.00 N ATOM 260 CA ASP A 20 4.489 7.414 -2.817 1.00 0.00 C ATOM 261 C ASP A 20 3.358 7.248 -1.799 1.00 0.00 C ATOM 262 O ASP A 20 3.195 8.077 -0.906 1.00 0.00 O ATOM 263 CB ASP A 20 4.122 8.573 -3.745 1.00 0.00 C ATOM 264 CG ASP A 20 4.809 9.903 -3.424 1.00 0.00 C ATOM 265 OD1 ASP A 20 5.660 9.894 -2.509 1.00 0.00 O ATOM 266 OD2 ASP A 20 4.467 10.895 -4.101 1.00 0.00 O ATOM 0 H ASP A 20 3.977 6.043 -4.315 1.00 0.00 H new ATOM 0 HA ASP A 20 5.435 7.634 -2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.370 8.291 -4.768 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.043 8.721 -3.707 1.00 0.00 H new ATOM 271 N VAL A 21 2.608 6.169 -1.969 1.00 0.00 N ATOM 272 CA VAL A 21 1.497 5.883 -1.077 1.00 0.00 C ATOM 273 C VAL A 21 1.820 4.635 -0.251 1.00 0.00 C ATOM 274 O VAL A 21 1.379 4.511 0.890 1.00 0.00 O ATOM 275 CB VAL A 21 0.201 5.749 -1.880 1.00 0.00 C ATOM 276 CG1 VAL A 21 -1.008 5.615 -0.952 1.00 0.00 C ATOM 277 CG2 VAL A 21 0.028 6.926 -2.841 1.00 0.00 C ATOM 0 H VAL A 21 2.748 5.483 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 21 1.347 6.706 -0.378 1.00 0.00 H new ATOM 0 HB VAL A 21 0.268 4.838 -2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.916 5.521 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.891 4.729 -0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.080 6.499 -0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.900 6.806 -3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.007 7.856 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.868 6.955 -3.535 1.00 0.00 H new ATOM 287 N PHE A 22 2.588 3.745 -0.860 1.00 0.00 N ATOM 288 CA PHE A 22 2.975 2.512 -0.195 1.00 0.00 C ATOM 289 C PHE A 22 4.428 2.151 -0.513 1.00 0.00 C ATOM 290 O PHE A 22 4.816 2.090 -1.678 1.00 0.00 O ATOM 291 CB PHE A 22 2.060 1.409 -0.730 1.00 0.00 C ATOM 292 CG PHE A 22 0.592 1.823 -0.854 1.00 0.00 C ATOM 293 CD1 PHE A 22 -0.161 1.998 0.264 1.00 0.00 C ATOM 294 CD2 PHE A 22 0.041 2.017 -2.082 1.00 0.00 C ATOM 295 CE1 PHE A 22 -1.524 2.383 0.149 1.00 0.00 C ATOM 296 CE2 PHE A 22 -1.320 2.402 -2.198 1.00 0.00 C ATOM 297 CZ PHE A 22 -2.074 2.577 -1.079 1.00 0.00 C ATOM 0 H PHE A 22 2.953 3.852 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 22 2.885 2.627 0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.422 1.094 -1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.128 0.543 -0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.276 1.844 1.239 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.640 1.878 -2.970 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.123 2.521 1.037 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.757 2.556 -3.174 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.110 2.870 -1.166 1.00 0.00 H new ATOM 307 N GLU A 23 5.191 1.922 0.546 1.00 0.00 N ATOM 308 CA GLU A 23 6.593 1.568 0.395 1.00 0.00 C ATOM 309 C GLU A 23 6.988 0.510 1.427 1.00 0.00 C ATOM 310 O GLU A 23 6.327 0.362 2.454 1.00 0.00 O ATOM 311 CB GLU A 23 7.485 2.806 0.509 1.00 0.00 C ATOM 312 CG GLU A 23 8.898 2.423 0.956 1.00 0.00 C ATOM 313 CD GLU A 23 9.794 3.659 1.059 1.00 0.00 C ATOM 314 OE1 GLU A 23 10.313 4.073 0.000 1.00 0.00 O ATOM 315 OE2 GLU A 23 9.939 4.162 2.194 1.00 0.00 O ATOM 0 H GLU A 23 4.866 1.975 1.511 1.00 0.00 H new ATOM 0 HA GLU A 23 6.737 1.147 -0.600 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.530 3.317 -0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.051 3.507 1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.854 1.920 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.328 1.715 0.247 1.00 0.00 H new ATOM 322 N MET A 24 8.063 -0.200 1.118 1.00 0.00 N ATOM 323 CA MET A 24 8.553 -1.241 2.006 1.00 0.00 C ATOM 324 C MET A 24 9.005 -0.652 3.344 1.00 0.00 C ATOM 325 O MET A 24 9.557 0.447 3.388 1.00 0.00 O ATOM 326 CB MET A 24 9.727 -1.965 1.344 1.00 0.00 C ATOM 327 CG MET A 24 9.630 -1.888 -0.181 1.00 0.00 C ATOM 328 SD MET A 24 10.423 -3.309 -0.915 1.00 0.00 S ATOM 329 CE MET A 24 8.986 -4.265 -1.371 1.00 0.00 C ATOM 0 H MET A 24 8.609 -0.075 0.265 1.00 0.00 H new ATOM 0 HA MET A 24 7.741 -1.943 2.195 1.00 0.00 H new ATOM 0 HB2 MET A 24 10.666 -1.521 1.675 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.739 -3.008 1.659 1.00 0.00 H new ATOM 0 HG2 MET A 24 8.584 -1.847 -0.486 1.00 0.00 H new ATOM 0 HG3 MET A 24 10.102 -0.973 -0.538 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.267 -5.014 -2.111 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.584 -4.761 -0.488 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.229 -3.605 -1.793 1.00 0.00 H new ATOM 339 N ASN A 25 8.752 -1.407 4.402 1.00 0.00 N ATOM 340 CA ASN A 25 9.126 -0.974 5.738 1.00 0.00 C ATOM 341 C ASN A 25 10.640 -0.764 5.796 1.00 0.00 C ATOM 342 O ASN A 25 11.273 -0.494 4.777 1.00 0.00 O ATOM 343 CB ASN A 25 8.753 -2.027 6.783 1.00 0.00 C ATOM 344 CG ASN A 25 9.707 -3.222 6.721 1.00 0.00 C ATOM 345 OD1 ASN A 25 10.052 -3.720 5.663 1.00 0.00 O ATOM 346 ND2 ASN A 25 10.113 -3.652 7.913 1.00 0.00 N ATOM 0 H ASN A 25 8.292 -2.317 4.362 1.00 0.00 H new ATOM 0 HA ASN A 25 8.593 -0.048 5.954 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.784 -1.584 7.778 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.730 -2.364 6.616 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.752 -4.444 7.979 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.785 -3.189 8.761 1.00 0.00 H new ATOM 353 N GLU A 26 11.178 -0.898 7.000 1.00 0.00 N ATOM 354 CA GLU A 26 12.607 -0.727 7.204 1.00 0.00 C ATOM 355 C GLU A 26 13.373 -1.912 6.611 1.00 0.00 C ATOM 356 O GLU A 26 14.282 -1.725 5.804 1.00 0.00 O ATOM 357 CB GLU A 26 12.930 -0.553 8.689 1.00 0.00 C ATOM 358 CG GLU A 26 14.005 0.517 8.894 1.00 0.00 C ATOM 359 CD GLU A 26 15.132 -0.003 9.788 1.00 0.00 C ATOM 360 OE1 GLU A 26 15.523 -1.173 9.586 1.00 0.00 O ATOM 361 OE2 GLU A 26 15.578 0.781 10.653 1.00 0.00 O ATOM 0 H GLU A 26 10.650 -1.123 7.843 1.00 0.00 H new ATOM 0 HA GLU A 26 12.923 0.179 6.688 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.026 -0.275 9.231 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.272 -1.501 9.104 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.412 0.819 7.929 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.559 1.404 9.344 1.00 0.00 H new ATOM 368 N GLU A 27 12.979 -3.103 7.036 1.00 0.00 N ATOM 369 CA GLU A 27 13.618 -4.317 6.557 1.00 0.00 C ATOM 370 C GLU A 27 13.203 -4.600 5.112 1.00 0.00 C ATOM 371 O GLU A 27 13.704 -5.537 4.491 1.00 0.00 O ATOM 372 CB GLU A 27 13.290 -5.504 7.464 1.00 0.00 C ATOM 373 CG GLU A 27 13.686 -5.212 8.914 1.00 0.00 C ATOM 374 CD GLU A 27 14.867 -6.083 9.346 1.00 0.00 C ATOM 375 OE1 GLU A 27 14.846 -7.283 8.995 1.00 0.00 O ATOM 376 OE2 GLU A 27 15.765 -5.529 10.016 1.00 0.00 O ATOM 0 H GLU A 27 12.225 -3.254 7.707 1.00 0.00 H new ATOM 0 HA GLU A 27 14.698 -4.170 6.583 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.223 -5.723 7.411 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.815 -6.392 7.111 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.949 -4.159 9.018 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.835 -5.395 9.571 1.00 0.00 H new ATOM 383 N GLY A 28 12.292 -3.774 4.618 1.00 0.00 N ATOM 384 CA GLY A 28 11.804 -3.924 3.258 1.00 0.00 C ATOM 385 C GLY A 28 11.118 -5.279 3.068 1.00 0.00 C ATOM 386 O GLY A 28 11.200 -5.876 1.996 1.00 0.00 O ATOM 0 H GLY A 28 11.879 -2.998 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.102 -3.122 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.634 -3.831 2.558 1.00 0.00 H new ATOM 390 N ASP A 29 10.457 -5.724 4.126 1.00 0.00 N ATOM 391 CA ASP A 29 9.756 -6.997 4.089 1.00 0.00 C ATOM 392 C ASP A 29 8.287 -6.778 4.456 1.00 0.00 C ATOM 393 O ASP A 29 7.497 -7.719 4.462 1.00 0.00 O ATOM 394 CB ASP A 29 10.352 -7.983 5.096 1.00 0.00 C ATOM 395 CG ASP A 29 10.784 -9.328 4.507 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.707 -9.455 3.266 1.00 0.00 O ATOM 397 OD2 ASP A 29 11.181 -10.199 5.312 1.00 0.00 O ATOM 0 H ASP A 29 10.392 -5.226 5.014 1.00 0.00 H new ATOM 0 HA ASP A 29 9.852 -7.405 3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.216 -7.517 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.618 -8.166 5.881 1.00 0.00 H new ATOM 402 N LYS A 30 7.966 -5.527 4.754 1.00 0.00 N ATOM 403 CA LYS A 30 6.606 -5.171 5.121 1.00 0.00 C ATOM 404 C LYS A 30 6.200 -3.895 4.381 1.00 0.00 C ATOM 405 O LYS A 30 6.775 -2.831 4.608 1.00 0.00 O ATOM 406 CB LYS A 30 6.471 -5.069 6.641 1.00 0.00 C ATOM 407 CG LYS A 30 5.360 -5.987 7.156 1.00 0.00 C ATOM 408 CD LYS A 30 5.939 -7.281 7.730 1.00 0.00 C ATOM 409 CE LYS A 30 5.132 -7.753 8.940 1.00 0.00 C ATOM 410 NZ LYS A 30 5.239 -9.222 9.094 1.00 0.00 N ATOM 0 H LYS A 30 8.624 -4.748 4.749 1.00 0.00 H new ATOM 0 HA LYS A 30 5.912 -5.953 4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.417 -5.337 7.112 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.255 -4.038 6.922 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.784 -5.471 7.924 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.672 -6.221 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.938 -8.056 6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.977 -7.122 8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.495 -7.260 9.842 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.086 -7.469 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.685 -9.526 9.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.871 -9.688 8.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.236 -9.485 9.230 1.00 0.00 H new ATOM 423 N ALA A 31 5.212 -4.043 3.511 1.00 0.00 N ATOM 424 CA ALA A 31 4.722 -2.915 2.736 1.00 0.00 C ATOM 425 C ALA A 31 3.930 -1.978 3.650 1.00 0.00 C ATOM 426 O ALA A 31 2.767 -2.237 3.952 1.00 0.00 O ATOM 427 CB ALA A 31 3.886 -3.427 1.561 1.00 0.00 C ATOM 0 H ALA A 31 4.737 -4.927 3.325 1.00 0.00 H new ATOM 0 HA ALA A 31 5.553 -2.345 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.519 -2.581 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.502 -4.063 0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.041 -4.002 1.939 1.00 0.00 H new ATOM 433 N VAL A 32 4.593 -0.909 4.067 1.00 0.00 N ATOM 434 CA VAL A 32 3.966 0.067 4.941 1.00 0.00 C ATOM 435 C VAL A 32 3.437 1.231 4.101 1.00 0.00 C ATOM 436 O VAL A 32 3.758 1.346 2.920 1.00 0.00 O ATOM 437 CB VAL A 32 4.952 0.510 6.023 1.00 0.00 C ATOM 438 CG1 VAL A 32 4.322 1.558 6.943 1.00 0.00 C ATOM 439 CG2 VAL A 32 5.461 -0.689 6.825 1.00 0.00 C ATOM 0 H VAL A 32 5.559 -0.698 3.815 1.00 0.00 H new ATOM 0 HA VAL A 32 3.114 -0.374 5.458 1.00 0.00 H new ATOM 0 HB VAL A 32 5.808 0.970 5.529 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.044 1.856 7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.032 2.430 6.357 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.440 1.136 7.425 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.160 -0.346 7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.620 -1.190 7.303 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.966 -1.386 6.156 1.00 0.00 H new ATOM 449 N VAL A 33 2.634 2.066 4.744 1.00 0.00 N ATOM 450 CA VAL A 33 2.058 3.218 4.072 1.00 0.00 C ATOM 451 C VAL A 33 2.962 4.434 4.285 1.00 0.00 C ATOM 452 O VAL A 33 3.556 4.591 5.350 1.00 0.00 O ATOM 453 CB VAL A 33 0.625 3.445 4.559 1.00 0.00 C ATOM 454 CG1 VAL A 33 0.137 4.847 4.189 1.00 0.00 C ATOM 455 CG2 VAL A 33 -0.318 2.373 4.009 1.00 0.00 C ATOM 0 H VAL A 33 2.369 1.967 5.724 1.00 0.00 H new ATOM 0 HA VAL A 33 1.999 3.043 2.998 1.00 0.00 H new ATOM 0 HB VAL A 33 0.624 3.365 5.646 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.884 4.983 4.546 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.785 5.592 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.161 4.967 3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.330 2.558 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.310 2.406 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.013 1.390 4.345 1.00 0.00 H new ATOM 465 N ILE A 34 3.039 5.262 3.254 1.00 0.00 N ATOM 466 CA ILE A 34 3.860 6.459 3.315 1.00 0.00 C ATOM 467 C ILE A 34 2.961 7.694 3.243 1.00 0.00 C ATOM 468 O ILE A 34 3.268 8.726 3.841 1.00 0.00 O ATOM 469 CB ILE A 34 4.940 6.422 2.233 1.00 0.00 C ATOM 470 CG1 ILE A 34 4.760 5.209 1.317 1.00 0.00 C ATOM 471 CG2 ILE A 34 6.339 6.469 2.852 1.00 0.00 C ATOM 472 CD1 ILE A 34 5.727 5.268 0.133 1.00 0.00 C ATOM 0 H ILE A 34 2.546 5.128 2.371 1.00 0.00 H new ATOM 0 HA ILE A 34 4.393 6.507 4.265 1.00 0.00 H new ATOM 0 HB ILE A 34 4.831 7.312 1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.928 4.293 1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.734 5.174 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.088 6.441 2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.452 7.388 3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.475 5.611 3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.578 4.395 -0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.540 6.173 -0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.753 5.278 0.501 1.00 0.00 H new ATOM 484 N ASN A 35 1.868 7.549 2.509 1.00 0.00 N ATOM 485 CA ASN A 35 0.921 8.641 2.352 1.00 0.00 C ATOM 486 C ASN A 35 -0.378 8.292 3.079 1.00 0.00 C ATOM 487 O ASN A 35 -1.232 7.594 2.532 1.00 0.00 O ATOM 488 CB ASN A 35 0.590 8.875 0.876 1.00 0.00 C ATOM 489 CG ASN A 35 0.274 10.348 0.612 1.00 0.00 C ATOM 490 OD1 ASN A 35 -0.145 11.087 1.488 1.00 0.00 O ATOM 491 ND2 ASN A 35 0.499 10.733 -0.641 1.00 0.00 N ATOM 0 H ASN A 35 1.616 6.692 2.016 1.00 0.00 H new ATOM 0 HA ASN A 35 1.373 9.542 2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.431 8.563 0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.262 8.259 0.589 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.320 11.698 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.850 10.063 -1.325 1.00 0.00 H new ATOM 498 N PRO A 36 -0.492 8.806 4.332 1.00 0.00 N ATOM 499 CA PRO A 36 -1.674 8.556 5.140 1.00 0.00 C ATOM 500 C PRO A 36 -2.858 9.392 4.652 1.00 0.00 C ATOM 501 O PRO A 36 -3.777 9.679 5.418 1.00 0.00 O ATOM 502 CB PRO A 36 -1.256 8.891 6.563 1.00 0.00 C ATOM 503 CG PRO A 36 -0.011 9.755 6.440 1.00 0.00 C ATOM 504 CD PRO A 36 0.498 9.637 5.012 1.00 0.00 C ATOM 0 HA PRO A 36 -2.019 7.524 5.073 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.050 9.422 7.088 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.048 7.985 7.132 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.242 10.793 6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.752 9.428 7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.584 10.616 4.540 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.487 9.180 4.981 1.00 0.00 H new ATOM 512 N ASP A 37 -2.800 9.759 3.381 1.00 0.00 N ATOM 513 CA ASP A 37 -3.856 10.557 2.782 1.00 0.00 C ATOM 514 C ASP A 37 -3.571 10.734 1.289 1.00 0.00 C ATOM 515 O ASP A 37 -3.836 11.795 0.725 1.00 0.00 O ATOM 516 CB ASP A 37 -3.926 11.946 3.418 1.00 0.00 C ATOM 517 CG ASP A 37 -4.951 12.893 2.793 1.00 0.00 C ATOM 518 OD1 ASP A 37 -6.055 12.402 2.470 1.00 0.00 O ATOM 519 OD2 ASP A 37 -4.609 14.088 2.651 1.00 0.00 O ATOM 0 H ASP A 37 -2.037 9.518 2.748 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.802 10.039 2.943 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.157 11.833 4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.941 12.408 3.354 1.00 0.00 H new ATOM 524 N SER A 38 -3.035 9.680 0.692 1.00 0.00 N ATOM 525 CA SER A 38 -2.712 9.706 -0.724 1.00 0.00 C ATOM 526 C SER A 38 -3.552 10.769 -1.434 1.00 0.00 C ATOM 527 O SER A 38 -3.058 11.854 -1.738 1.00 0.00 O ATOM 528 CB SER A 38 -2.938 8.336 -1.366 1.00 0.00 C ATOM 529 OG SER A 38 -3.252 8.441 -2.752 1.00 0.00 O ATOM 0 H SER A 38 -2.816 8.802 1.163 1.00 0.00 H new ATOM 0 HA SER A 38 -1.656 9.957 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.043 7.726 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.748 7.822 -0.849 1.00 0.00 H new ATOM 0 HG SER A 38 -4.020 7.868 -2.958 1.00 0.00 H new ATOM 535 N ASP A 39 -4.808 10.421 -1.675 1.00 0.00 N ATOM 536 CA ASP A 39 -5.721 11.334 -2.343 1.00 0.00 C ATOM 537 C ASP A 39 -5.573 11.179 -3.857 1.00 0.00 C ATOM 538 O ASP A 39 -6.017 12.036 -4.619 1.00 0.00 O ATOM 539 CB ASP A 39 -5.409 12.787 -1.982 1.00 0.00 C ATOM 540 CG ASP A 39 -6.621 13.722 -1.962 1.00 0.00 C ATOM 541 OD1 ASP A 39 -7.665 13.286 -1.432 1.00 0.00 O ATOM 542 OD2 ASP A 39 -6.473 14.852 -2.477 1.00 0.00 O ATOM 0 H ASP A 39 -5.214 9.521 -1.420 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.734 11.093 -2.022 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.936 12.808 -1.000 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.681 13.175 -2.695 1.00 0.00 H new ATOM 547 N LEU A 40 -4.944 10.079 -4.250 1.00 0.00 N ATOM 548 CA LEU A 40 -4.731 9.802 -5.660 1.00 0.00 C ATOM 549 C LEU A 40 -5.326 8.434 -6.001 1.00 0.00 C ATOM 550 O LEU A 40 -5.421 7.562 -5.138 1.00 0.00 O ATOM 551 CB LEU A 40 -3.249 9.935 -6.014 1.00 0.00 C ATOM 552 CG LEU A 40 -2.297 10.171 -4.839 1.00 0.00 C ATOM 553 CD1 LEU A 40 -1.338 8.990 -4.666 1.00 0.00 C ATOM 554 CD2 LEU A 40 -1.551 11.497 -4.996 1.00 0.00 C ATOM 0 H LEU A 40 -4.576 9.370 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.248 10.537 -6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.937 9.028 -6.532 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.137 10.759 -6.718 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.890 10.242 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.672 9.182 -3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.910 8.082 -4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.748 8.864 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.881 11.640 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.970 11.481 -5.918 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.269 12.316 -5.034 1.00 0.00 H new ATOM 566 N ASP A 41 -5.709 8.289 -7.261 1.00 0.00 N ATOM 567 CA ASP A 41 -6.290 7.042 -7.728 1.00 0.00 C ATOM 568 C ASP A 41 -5.300 5.901 -7.487 1.00 0.00 C ATOM 569 O ASP A 41 -5.676 4.730 -7.521 1.00 0.00 O ATOM 570 CB ASP A 41 -6.590 7.100 -9.226 1.00 0.00 C ATOM 571 CG ASP A 41 -7.600 6.065 -9.724 1.00 0.00 C ATOM 572 OD1 ASP A 41 -8.730 6.072 -9.190 1.00 0.00 O ATOM 573 OD2 ASP A 41 -7.220 5.290 -10.628 1.00 0.00 O ATOM 0 H ASP A 41 -5.628 9.015 -7.973 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.219 6.878 -7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.963 8.095 -9.468 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.657 6.967 -9.773 1.00 0.00 H new ATOM 578 N CYS A 42 -4.053 6.282 -7.249 1.00 0.00 N ATOM 579 CA CYS A 42 -3.007 5.305 -7.002 1.00 0.00 C ATOM 580 C CYS A 42 -3.570 4.217 -6.086 1.00 0.00 C ATOM 581 O CYS A 42 -3.273 3.036 -6.264 1.00 0.00 O ATOM 582 CB CYS A 42 -1.754 5.955 -6.413 1.00 0.00 C ATOM 583 SG CYS A 42 -0.394 6.226 -7.607 1.00 0.00 S ATOM 0 H CYS A 42 -3.744 7.254 -7.222 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.695 4.857 -7.946 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.031 6.914 -5.976 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.385 5.329 -5.600 1.00 0.00 H new ATOM 588 N VAL A 43 -4.373 4.653 -5.127 1.00 0.00 N ATOM 589 CA VAL A 43 -4.981 3.730 -4.184 1.00 0.00 C ATOM 590 C VAL A 43 -5.888 2.757 -4.940 1.00 0.00 C ATOM 591 O VAL A 43 -5.805 1.546 -4.743 1.00 0.00 O ATOM 592 CB VAL A 43 -5.718 4.509 -3.092 1.00 0.00 C ATOM 593 CG1 VAL A 43 -6.674 3.598 -2.319 1.00 0.00 C ATOM 594 CG2 VAL A 43 -4.730 5.196 -2.146 1.00 0.00 C ATOM 0 H VAL A 43 -4.617 5.633 -4.983 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.216 3.137 -3.683 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.312 5.284 -3.576 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -7.185 4.176 -1.549 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -7.409 3.177 -3.005 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.110 2.791 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.280 5.742 -1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.097 4.445 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.108 5.890 -2.711 1.00 0.00 H new ATOM 604 N GLU A 44 -6.732 3.325 -5.789 1.00 0.00 N ATOM 605 CA GLU A 44 -7.653 2.521 -6.575 1.00 0.00 C ATOM 606 C GLU A 44 -6.884 1.503 -7.418 1.00 0.00 C ATOM 607 O GLU A 44 -7.244 0.328 -7.459 1.00 0.00 O ATOM 608 CB GLU A 44 -8.537 3.407 -7.457 1.00 0.00 C ATOM 609 CG GLU A 44 -10.000 3.336 -7.015 1.00 0.00 C ATOM 610 CD GLU A 44 -10.938 3.341 -8.223 1.00 0.00 C ATOM 611 OE1 GLU A 44 -10.581 4.009 -9.216 1.00 0.00 O ATOM 612 OE2 GLU A 44 -11.992 2.677 -8.125 1.00 0.00 O ATOM 0 H GLU A 44 -6.798 4.330 -5.950 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.305 1.978 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.188 4.439 -7.408 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.452 3.091 -8.497 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.163 2.432 -6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.230 4.183 -6.368 1.00 0.00 H new ATOM 619 N GLU A 45 -5.838 1.991 -8.070 1.00 0.00 N ATOM 620 CA GLU A 45 -5.015 1.137 -8.910 1.00 0.00 C ATOM 621 C GLU A 45 -4.064 0.303 -8.047 1.00 0.00 C ATOM 622 O GLU A 45 -3.484 -0.672 -8.522 1.00 0.00 O ATOM 623 CB GLU A 45 -4.240 1.963 -9.938 1.00 0.00 C ATOM 624 CG GLU A 45 -3.263 2.919 -9.250 1.00 0.00 C ATOM 625 CD GLU A 45 -2.845 4.048 -10.194 1.00 0.00 C ATOM 626 OE1 GLU A 45 -3.645 4.352 -11.105 1.00 0.00 O ATOM 627 OE2 GLU A 45 -1.734 4.581 -9.984 1.00 0.00 O ATOM 0 H GLU A 45 -5.542 2.966 -8.033 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.669 0.458 -9.457 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.693 1.298 -10.607 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.937 2.531 -10.554 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.727 3.339 -8.358 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.381 2.369 -8.922 1.00 0.00 H new ATOM 634 N ALA A 46 -3.935 0.717 -6.795 1.00 0.00 N ATOM 635 CA ALA A 46 -3.065 0.020 -5.863 1.00 0.00 C ATOM 636 C ALA A 46 -3.854 -1.094 -5.172 1.00 0.00 C ATOM 637 O ALA A 46 -3.268 -1.987 -4.561 1.00 0.00 O ATOM 638 CB ALA A 46 -2.477 1.022 -4.867 1.00 0.00 C ATOM 0 H ALA A 46 -4.418 1.526 -6.404 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.231 -0.444 -6.390 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.824 0.499 -4.168 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.903 1.776 -5.405 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.285 1.505 -4.317 1.00 0.00 H new ATOM 644 N ILE A 47 -5.170 -1.006 -5.292 1.00 0.00 N ATOM 645 CA ILE A 47 -6.044 -1.996 -4.686 1.00 0.00 C ATOM 646 C ILE A 47 -6.470 -3.011 -5.748 1.00 0.00 C ATOM 647 O ILE A 47 -6.464 -4.216 -5.497 1.00 0.00 O ATOM 648 CB ILE A 47 -7.219 -1.313 -3.982 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.797 -0.766 -2.617 1.00 0.00 C ATOM 650 CG2 ILE A 47 -8.418 -2.259 -3.875 1.00 0.00 C ATOM 651 CD1 ILE A 47 -7.537 0.534 -2.296 1.00 0.00 C ATOM 0 H ILE A 47 -5.653 -0.265 -5.800 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.514 -2.549 -3.910 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.533 -0.462 -4.587 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -7.004 -1.507 -1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.722 -0.588 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -9.239 -1.750 -3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.735 -2.559 -4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -8.134 -3.143 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.219 0.902 -1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.309 1.280 -3.057 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.611 0.347 -2.281 1.00 0.00 H new ATOM 663 N ASP A 48 -6.829 -2.488 -6.911 1.00 0.00 N ATOM 664 CA ASP A 48 -7.257 -3.336 -8.012 1.00 0.00 C ATOM 665 C ASP A 48 -6.091 -4.223 -8.450 1.00 0.00 C ATOM 666 O ASP A 48 -6.289 -5.212 -9.155 1.00 0.00 O ATOM 667 CB ASP A 48 -7.690 -2.496 -9.216 1.00 0.00 C ATOM 668 CG ASP A 48 -9.066 -2.846 -9.787 1.00 0.00 C ATOM 669 OD1 ASP A 48 -9.993 -3.021 -8.968 1.00 0.00 O ATOM 670 OD2 ASP A 48 -9.159 -2.931 -11.031 1.00 0.00 O ATOM 0 H ASP A 48 -6.833 -1.489 -7.115 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.099 -3.937 -7.668 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.690 -1.445 -8.926 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.946 -2.609 -10.005 1.00 0.00 H new ATOM 675 N SER A 49 -4.900 -3.839 -8.013 1.00 0.00 N ATOM 676 CA SER A 49 -3.702 -4.589 -8.352 1.00 0.00 C ATOM 677 C SER A 49 -3.308 -5.499 -7.186 1.00 0.00 C ATOM 678 O SER A 49 -2.516 -6.424 -7.357 1.00 0.00 O ATOM 679 CB SER A 49 -2.547 -3.650 -8.705 1.00 0.00 C ATOM 680 OG SER A 49 -2.475 -3.396 -10.106 1.00 0.00 O ATOM 0 H SER A 49 -4.739 -3.019 -7.428 1.00 0.00 H new ATOM 0 HA SER A 49 -3.917 -5.202 -9.227 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.670 -2.708 -8.171 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.608 -4.088 -8.367 1.00 0.00 H new ATOM 0 HG SER A 49 -1.726 -2.791 -10.291 1.00 0.00 H new ATOM 686 N CYS A 50 -3.879 -5.204 -6.028 1.00 0.00 N ATOM 687 CA CYS A 50 -3.598 -5.985 -4.835 1.00 0.00 C ATOM 688 C CYS A 50 -4.587 -7.151 -4.779 1.00 0.00 C ATOM 689 O CYS A 50 -5.785 -6.944 -4.584 1.00 0.00 O ATOM 690 CB CYS A 50 -3.656 -5.126 -3.570 1.00 0.00 C ATOM 691 SG CYS A 50 -3.415 -6.047 -2.005 1.00 0.00 S ATOM 0 H CYS A 50 -4.535 -4.435 -5.890 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.581 -6.375 -4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.894 -4.350 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.622 -4.622 -3.534 1.00 0.00 H new ATOM 696 N PRO A 51 -4.037 -8.382 -4.957 1.00 0.00 N ATOM 697 CA PRO A 51 -4.858 -9.580 -4.929 1.00 0.00 C ATOM 698 C PRO A 51 -5.265 -9.931 -3.497 1.00 0.00 C ATOM 699 O PRO A 51 -6.356 -10.449 -3.267 1.00 0.00 O ATOM 700 CB PRO A 51 -4.008 -10.655 -5.586 1.00 0.00 C ATOM 701 CG PRO A 51 -2.578 -10.142 -5.538 1.00 0.00 C ATOM 702 CD PRO A 51 -2.624 -8.663 -5.191 1.00 0.00 C ATOM 0 HA PRO A 51 -5.801 -9.457 -5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.101 -11.604 -5.057 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -4.326 -10.830 -6.614 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -2.001 -10.691 -4.794 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -2.086 -10.293 -6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.025 -8.445 -4.307 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.228 -8.053 -6.003 1.00 0.00 H new ATOM 710 N ALA A 52 -4.364 -9.637 -2.570 1.00 0.00 N ATOM 711 CA ALA A 52 -4.616 -9.916 -1.166 1.00 0.00 C ATOM 712 C ALA A 52 -5.462 -8.789 -0.571 1.00 0.00 C ATOM 713 O ALA A 52 -5.905 -8.880 0.573 1.00 0.00 O ATOM 714 CB ALA A 52 -3.284 -10.094 -0.436 1.00 0.00 C ATOM 0 H ALA A 52 -3.459 -9.209 -2.764 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.177 -10.844 -1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.471 -10.303 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.735 -10.925 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.695 -9.181 -0.525 1.00 0.00 H new ATOM 720 N GLU A 53 -5.662 -7.754 -1.374 1.00 0.00 N ATOM 721 CA GLU A 53 -6.446 -6.611 -0.940 1.00 0.00 C ATOM 722 C GLU A 53 -6.243 -6.363 0.556 1.00 0.00 C ATOM 723 O GLU A 53 -7.204 -6.139 1.288 1.00 0.00 O ATOM 724 CB GLU A 53 -7.928 -6.809 -1.266 1.00 0.00 C ATOM 725 CG GLU A 53 -8.295 -6.128 -2.587 1.00 0.00 C ATOM 726 CD GLU A 53 -9.784 -6.291 -2.892 1.00 0.00 C ATOM 727 OE1 GLU A 53 -10.574 -6.217 -1.926 1.00 0.00 O ATOM 728 OE2 GLU A 53 -10.101 -6.487 -4.086 1.00 0.00 O ATOM 0 H GLU A 53 -5.294 -7.684 -2.323 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.101 -5.731 -1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.151 -7.874 -1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.539 -6.401 -0.461 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.044 -5.068 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.705 -6.556 -3.397 1.00 0.00 H new ATOM 735 N ALA A 54 -4.983 -6.413 0.966 1.00 0.00 N ATOM 736 CA ALA A 54 -4.641 -6.197 2.361 1.00 0.00 C ATOM 737 C ALA A 54 -4.670 -4.697 2.662 1.00 0.00 C ATOM 738 O ALA A 54 -4.656 -4.294 3.824 1.00 0.00 O ATOM 739 CB ALA A 54 -3.277 -6.825 2.654 1.00 0.00 C ATOM 0 H ALA A 54 -4.187 -6.600 0.356 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.369 -6.678 3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.019 -6.663 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.318 -7.895 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.520 -6.364 2.019 1.00 0.00 H new ATOM 745 N ILE A 55 -4.710 -3.912 1.596 1.00 0.00 N ATOM 746 CA ILE A 55 -4.741 -2.466 1.732 1.00 0.00 C ATOM 747 C ILE A 55 -6.194 -2.001 1.845 1.00 0.00 C ATOM 748 O ILE A 55 -6.939 -2.039 0.868 1.00 0.00 O ATOM 749 CB ILE A 55 -3.970 -1.804 0.588 1.00 0.00 C ATOM 750 CG1 ILE A 55 -3.314 -0.502 1.052 1.00 0.00 C ATOM 751 CG2 ILE A 55 -4.871 -1.590 -0.629 1.00 0.00 C ATOM 752 CD1 ILE A 55 -1.878 -0.397 0.533 1.00 0.00 C ATOM 0 H ILE A 55 -4.722 -4.250 0.634 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.235 -2.158 2.647 1.00 0.00 H new ATOM 0 HB ILE A 55 -3.169 -2.477 0.281 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -3.896 0.349 0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -3.315 -0.458 2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -4.298 -1.118 -1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -5.251 -2.552 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -5.707 -0.947 -0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.434 0.537 0.877 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.293 -1.236 0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -1.883 -0.417 -0.557 1.00 0.00 H new ATOM 764 N VAL A 56 -6.552 -1.571 3.046 1.00 0.00 N ATOM 765 CA VAL A 56 -7.902 -1.097 3.300 1.00 0.00 C ATOM 766 C VAL A 56 -7.880 0.421 3.484 1.00 0.00 C ATOM 767 O VAL A 56 -6.860 0.987 3.876 1.00 0.00 O ATOM 768 CB VAL A 56 -8.499 -1.837 4.499 1.00 0.00 C ATOM 769 CG1 VAL A 56 -8.965 -3.239 4.102 1.00 0.00 C ATOM 770 CG2 VAL A 56 -7.501 -1.898 5.657 1.00 0.00 C ATOM 0 H VAL A 56 -5.930 -1.541 3.854 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.548 -1.311 2.449 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.371 -1.278 4.837 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.385 -3.743 4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.725 -3.163 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.117 -3.811 3.726 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.950 -2.429 6.497 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -6.602 -2.423 5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -7.240 -0.886 5.966 1.00 0.00 H new ATOM 780 N ARG A 57 -9.016 1.037 3.192 1.00 0.00 N ATOM 781 CA ARG A 57 -9.140 2.479 3.321 1.00 0.00 C ATOM 782 C ARG A 57 -9.940 2.833 4.577 1.00 0.00 C ATOM 783 O ARG A 57 -10.906 3.592 4.508 1.00 0.00 O ATOM 784 CB ARG A 57 -9.830 3.084 2.098 1.00 0.00 C ATOM 785 CG ARG A 57 -8.912 3.041 0.874 1.00 0.00 C ATOM 786 CD ARG A 57 -9.391 4.016 -0.205 1.00 0.00 C ATOM 787 NE ARG A 57 -9.664 3.285 -1.462 1.00 0.00 N ATOM 788 CZ ARG A 57 -10.413 3.773 -2.474 1.00 0.00 C ATOM 789 NH1 ARG A 57 -10.972 4.997 -2.384 1.00 0.00 N ATOM 790 NH2 ARG A 57 -10.591 3.033 -3.552 1.00 0.00 N ATOM 0 H ARG A 57 -9.859 0.564 2.866 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.134 2.893 3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.749 2.538 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -10.113 4.115 2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.893 3.292 1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.886 2.029 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -10.293 4.528 0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.634 4.782 -0.377 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.261 2.354 -1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.830 5.562 -1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -11.536 5.358 -3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.166 2.108 -3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.154 3.386 -4.326 1.00 0.00 H new ATOM 804 N SER A 58 -9.508 2.267 5.695 1.00 0.00 N ATOM 805 CA SER A 58 -10.172 2.513 6.963 1.00 0.00 C ATOM 806 C SER A 58 -10.568 3.987 7.069 1.00 0.00 C ATOM 807 O SER A 58 -11.093 4.420 8.093 1.00 0.00 O ATOM 808 CB SER A 58 -9.277 2.118 8.139 1.00 0.00 C ATOM 809 OG SER A 58 -9.948 2.253 9.390 1.00 0.00 O ATOM 810 OXT SER A 58 -10.363 4.742 6.133 1.00 1.00 O ATOM 0 H SER A 58 -8.706 1.639 5.748 1.00 0.00 H new ATOM 0 HA SER A 58 -11.071 1.898 7.003 1.00 0.00 H new ATOM 0 HB2 SER A 58 -8.948 1.086 8.014 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.382 2.740 8.139 1.00 0.00 H new ATOM 0 HG SER A 58 -10.584 2.997 9.342 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 1.036 -6.204 0.362 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -1.165 -5.924 -1.552 1.00 0.00 FE HETATM 819 FE4 F3S A 59 0.877 -3.866 -1.336 1.00 0.00 FE HETATM 820 S1 F3S A 59 0.122 -7.737 -1.090 1.00 0.00 S HETATM 821 S2 F3S A 59 2.693 -5.135 -0.719 1.00 0.00 S HETATM 822 S3 F3S A 59 -0.534 -4.525 0.425 1.00 0.00 S HETATM 823 S4 F3S A 59 0.068 -4.840 -3.163 1.00 0.00 S