USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=7 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 Set 1.1: A 35 ASN :FLIP amide:sc= -1.02 F(o=-7.9,f=-4.1) USER MOD Set 1.2: A 38 SER OG : rot 41:sc= -3.11! USER MOD Single : A 5 ASN : amide:sc= -0.792 K(o=-0.79,f=-3.4!) USER MOD Single : A 9 MET CE :methyl -144:sc= -0.0357 (180deg=-0.23) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -175:sc= 0 (180deg=-0.011) USER MOD Single : A 25 ASN : amide:sc= -8.9! C(o=-8.9!,f=-27!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 104:sc= 0.179 USER MOD Single : A 58 SER OG : rot 145:sc= 0.00827 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.206 6.461 6.495 1.00 0.00 N ATOM 2 CA PRO A 1 -6.746 6.625 5.127 1.00 0.00 C ATOM 3 C PRO A 1 -6.574 5.268 4.439 1.00 0.00 C ATOM 4 O PRO A 1 -7.511 4.755 3.830 1.00 0.00 O ATOM 5 CB PRO A 1 -5.444 7.402 5.240 1.00 0.00 C ATOM 6 CG PRO A 1 -4.987 7.241 6.680 1.00 0.00 C ATOM 7 CD PRO A 1 -6.156 6.690 7.482 1.00 0.00 C ATOM 0 H2 PRO A 1 -7.576 5.518 6.613 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.976 7.107 6.669 1.00 0.00 H new ATOM 0 HA PRO A 1 -7.462 7.161 4.504 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.697 7.015 4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.594 8.453 4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.133 6.565 6.736 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -4.663 8.199 7.087 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.885 5.766 7.994 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.479 7.396 8.247 1.00 0.00 H new ATOM 15 N ILE A 2 -5.371 4.728 4.560 1.00 0.00 N ATOM 16 CA ILE A 2 -5.064 3.442 3.958 1.00 0.00 C ATOM 17 C ILE A 2 -4.397 2.542 5.000 1.00 0.00 C ATOM 18 O ILE A 2 -3.845 3.030 5.985 1.00 0.00 O ATOM 19 CB ILE A 2 -4.236 3.629 2.686 1.00 0.00 C ATOM 20 CG1 ILE A 2 -2.773 3.924 3.023 1.00 0.00 C ATOM 21 CG2 ILE A 2 -4.846 4.707 1.788 1.00 0.00 C ATOM 22 CD1 ILE A 2 -2.608 5.351 3.548 1.00 0.00 C ATOM 0 H ILE A 2 -4.597 5.158 5.066 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.979 2.941 3.643 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.255 2.694 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.418 3.214 3.771 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.157 3.786 2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.238 4.820 0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.858 4.416 1.506 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.877 5.654 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.559 5.534 3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.941 6.059 2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.207 5.478 4.450 1.00 0.00 H new ATOM 34 N GLU A 3 -4.469 1.243 4.747 1.00 0.00 N ATOM 35 CA GLU A 3 -3.878 0.270 5.652 1.00 0.00 C ATOM 36 C GLU A 3 -3.403 -0.958 4.873 1.00 0.00 C ATOM 37 O GLU A 3 -4.062 -1.391 3.928 1.00 0.00 O ATOM 38 CB GLU A 3 -4.865 -0.125 6.752 1.00 0.00 C ATOM 39 CG GLU A 3 -4.126 -0.571 8.015 1.00 0.00 C ATOM 40 CD GLU A 3 -5.048 -0.523 9.236 1.00 0.00 C ATOM 41 OE1 GLU A 3 -6.035 -1.291 9.231 1.00 0.00 O ATOM 42 OE2 GLU A 3 -4.745 0.280 10.144 1.00 0.00 O ATOM 0 H GLU A 3 -4.927 0.841 3.929 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.013 0.727 6.133 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.513 0.720 6.985 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.507 -0.932 6.398 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.747 -1.584 7.880 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.262 0.073 8.182 1.00 0.00 H new ATOM 49 N VAL A 4 -2.264 -1.485 5.298 1.00 0.00 N ATOM 50 CA VAL A 4 -1.694 -2.655 4.653 1.00 0.00 C ATOM 51 C VAL A 4 -1.859 -3.869 5.570 1.00 0.00 C ATOM 52 O VAL A 4 -1.865 -5.007 5.103 1.00 0.00 O ATOM 53 CB VAL A 4 -0.236 -2.385 4.274 1.00 0.00 C ATOM 54 CG1 VAL A 4 0.586 -1.994 5.503 1.00 0.00 C ATOM 55 CG2 VAL A 4 0.378 -3.594 3.565 1.00 0.00 C ATOM 0 H VAL A 4 -1.721 -1.123 6.082 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.222 -2.875 3.725 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.220 -1.545 3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.618 -1.808 5.206 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.168 -1.091 5.948 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.559 -2.804 6.232 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.414 -3.376 3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.343 -4.460 4.226 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.185 -3.808 2.657 1.00 0.00 H new ATOM 65 N ASN A 5 -1.989 -3.585 6.857 1.00 0.00 N ATOM 66 CA ASN A 5 -2.153 -4.639 7.843 1.00 0.00 C ATOM 67 C ASN A 5 -0.893 -5.506 7.871 1.00 0.00 C ATOM 68 O ASN A 5 0.114 -5.165 7.251 1.00 0.00 O ATOM 69 CB ASN A 5 -3.339 -5.540 7.494 1.00 0.00 C ATOM 70 CG ASN A 5 -4.655 -4.762 7.557 1.00 0.00 C ATOM 71 OD1 ASN A 5 -4.718 -3.633 8.014 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.700 -5.428 7.073 1.00 0.00 N ATOM 0 H ASN A 5 -1.984 -2.640 7.240 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.329 -4.170 8.811 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.204 -5.954 6.495 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.377 -6.382 8.185 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.624 -4.995 7.070 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.578 -6.371 6.705 1.00 0.00 H new ATOM 79 N ASP A 6 -0.989 -6.610 8.597 1.00 0.00 N ATOM 80 CA ASP A 6 0.131 -7.529 8.714 1.00 0.00 C ATOM 81 C ASP A 6 -0.168 -8.796 7.908 1.00 0.00 C ATOM 82 O ASP A 6 0.690 -9.667 7.774 1.00 0.00 O ATOM 83 CB ASP A 6 0.358 -7.938 10.170 1.00 0.00 C ATOM 84 CG ASP A 6 1.647 -8.722 10.428 1.00 0.00 C ATOM 85 OD1 ASP A 6 1.715 -9.874 9.948 1.00 0.00 O ATOM 86 OD2 ASP A 6 2.533 -8.152 11.100 1.00 0.00 O ATOM 0 H ASP A 6 -1.825 -6.889 9.110 1.00 0.00 H new ATOM 0 HA ASP A 6 1.021 -7.025 8.338 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.367 -7.039 10.787 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.488 -8.541 10.498 1.00 0.00 H new ATOM 91 N ASP A 7 -1.387 -8.857 7.394 1.00 0.00 N ATOM 92 CA ASP A 7 -1.810 -10.002 6.605 1.00 0.00 C ATOM 93 C ASP A 7 -1.019 -10.033 5.295 1.00 0.00 C ATOM 94 O ASP A 7 -0.621 -11.101 4.832 1.00 0.00 O ATOM 95 CB ASP A 7 -3.297 -9.913 6.258 1.00 0.00 C ATOM 96 CG ASP A 7 -4.207 -10.835 7.072 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.653 -11.738 7.735 1.00 0.00 O ATOM 98 OD2 ASP A 7 -5.436 -10.616 7.012 1.00 0.00 O ATOM 0 H ASP A 7 -2.096 -8.132 7.508 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.631 -10.902 7.193 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.627 -8.884 6.400 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.422 -10.145 5.200 1.00 0.00 H new ATOM 103 N CYS A 8 -0.816 -8.850 4.736 1.00 0.00 N ATOM 104 CA CYS A 8 -0.080 -8.729 3.488 1.00 0.00 C ATOM 105 C CYS A 8 1.205 -9.550 3.607 1.00 0.00 C ATOM 106 O CYS A 8 1.628 -9.893 4.710 1.00 0.00 O ATOM 107 CB CYS A 8 0.207 -7.266 3.141 1.00 0.00 C ATOM 108 SG CYS A 8 1.635 -7.009 2.023 1.00 0.00 S ATOM 0 H CYS A 8 -1.148 -7.967 5.123 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.683 -9.117 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.681 -6.836 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.383 -6.716 4.065 1.00 0.00 H new ATOM 113 N MET A 9 1.791 -9.843 2.455 1.00 0.00 N ATOM 114 CA MET A 9 3.020 -10.617 2.415 1.00 0.00 C ATOM 115 C MET A 9 4.228 -9.715 2.158 1.00 0.00 C ATOM 116 O MET A 9 4.978 -9.399 3.081 1.00 0.00 O ATOM 117 CB MET A 9 2.924 -11.670 1.309 1.00 0.00 C ATOM 118 CG MET A 9 2.404 -12.999 1.861 1.00 0.00 C ATOM 119 SD MET A 9 3.727 -14.196 1.915 1.00 0.00 S ATOM 120 CE MET A 9 3.908 -14.537 0.173 1.00 0.00 C ATOM 0 H MET A 9 1.437 -9.558 1.542 1.00 0.00 H new ATOM 0 HA MET A 9 3.153 -11.103 3.381 1.00 0.00 H new ATOM 0 HB2 MET A 9 2.260 -11.315 0.521 1.00 0.00 H new ATOM 0 HB3 MET A 9 3.905 -11.819 0.857 1.00 0.00 H new ATOM 0 HG2 MET A 9 1.994 -12.852 2.860 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.592 -13.370 1.235 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.151 -15.590 0.032 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.975 -14.307 -0.342 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.709 -13.922 -0.237 1.00 0.00 H new ATOM 130 N ALA A 10 4.380 -9.326 0.901 1.00 0.00 N ATOM 131 CA ALA A 10 5.486 -8.468 0.511 1.00 0.00 C ATOM 132 C ALA A 10 5.569 -8.414 -1.016 1.00 0.00 C ATOM 133 O ALA A 10 6.660 -8.458 -1.583 1.00 0.00 O ATOM 134 CB ALA A 10 6.778 -8.978 1.148 1.00 0.00 C ATOM 0 H ALA A 10 3.755 -9.589 0.139 1.00 0.00 H new ATOM 0 HA ALA A 10 5.327 -7.451 0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.607 -8.334 0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.677 -8.968 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.973 -9.996 0.811 1.00 0.00 H new ATOM 140 N CYS A 11 4.403 -8.318 -1.638 1.00 0.00 N ATOM 141 CA CYS A 11 4.332 -8.258 -3.088 1.00 0.00 C ATOM 142 C CYS A 11 4.968 -6.944 -3.547 1.00 0.00 C ATOM 143 O CYS A 11 5.642 -6.901 -4.575 1.00 0.00 O ATOM 144 CB CYS A 11 2.894 -8.400 -3.590 1.00 0.00 C ATOM 145 SG CYS A 11 2.432 -10.087 -4.127 1.00 0.00 S ATOM 0 H CYS A 11 3.500 -8.280 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 11 4.882 -9.096 -3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.215 -8.088 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.746 -7.715 -4.425 1.00 0.00 H new ATOM 0 HG CYS A 11 1.196 -10.091 -4.529 1.00 0.00 H new ATOM 150 N GLU A 12 4.733 -5.904 -2.760 1.00 0.00 N ATOM 151 CA GLU A 12 5.274 -4.592 -3.073 1.00 0.00 C ATOM 152 C GLU A 12 4.782 -4.127 -4.444 1.00 0.00 C ATOM 153 O GLU A 12 5.360 -3.220 -5.040 1.00 0.00 O ATOM 154 CB GLU A 12 6.803 -4.602 -3.014 1.00 0.00 C ATOM 155 CG GLU A 12 7.317 -3.632 -1.947 1.00 0.00 C ATOM 156 CD GLU A 12 8.781 -3.267 -2.199 1.00 0.00 C ATOM 157 OE1 GLU A 12 9.641 -4.116 -1.880 1.00 0.00 O ATOM 158 OE2 GLU A 12 9.007 -2.147 -2.707 1.00 0.00 O ATOM 0 H GLU A 12 4.176 -5.943 -1.907 1.00 0.00 H new ATOM 0 HA GLU A 12 4.918 -3.886 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.155 -5.610 -2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.210 -4.327 -3.987 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.708 -2.728 -1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.216 -4.084 -0.960 1.00 0.00 H new ATOM 165 N ALA A 13 3.718 -4.769 -4.905 1.00 0.00 N ATOM 166 CA ALA A 13 3.142 -4.433 -6.195 1.00 0.00 C ATOM 167 C ALA A 13 2.550 -3.023 -6.133 1.00 0.00 C ATOM 168 O ALA A 13 2.791 -2.206 -7.020 1.00 0.00 O ATOM 169 CB ALA A 13 2.099 -5.485 -6.578 1.00 0.00 C ATOM 0 H ALA A 13 3.240 -5.520 -4.407 1.00 0.00 H new ATOM 0 HA ALA A 13 3.909 -4.436 -6.970 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.667 -5.233 -7.546 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.574 -6.464 -6.637 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.312 -5.508 -5.824 1.00 0.00 H new ATOM 175 N CYS A 14 1.790 -2.781 -5.075 1.00 0.00 N ATOM 176 CA CYS A 14 1.163 -1.484 -4.885 1.00 0.00 C ATOM 177 C CYS A 14 2.266 -0.431 -4.758 1.00 0.00 C ATOM 178 O CYS A 14 2.082 0.718 -5.156 1.00 0.00 O ATOM 179 CB CYS A 14 0.228 -1.479 -3.674 1.00 0.00 C ATOM 180 SG CYS A 14 -0.516 -3.104 -3.273 1.00 0.00 S ATOM 0 H CYS A 14 1.594 -3.461 -4.340 1.00 0.00 H new ATOM 0 HA CYS A 14 0.536 -1.251 -5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.783 -1.125 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.573 -0.762 -3.854 1.00 0.00 H new ATOM 185 N VAL A 15 3.389 -0.861 -4.203 1.00 0.00 N ATOM 186 CA VAL A 15 4.523 0.029 -4.018 1.00 0.00 C ATOM 187 C VAL A 15 5.218 0.247 -5.363 1.00 0.00 C ATOM 188 O VAL A 15 5.806 1.302 -5.599 1.00 0.00 O ATOM 189 CB VAL A 15 5.458 -0.529 -2.945 1.00 0.00 C ATOM 190 CG1 VAL A 15 6.758 0.274 -2.879 1.00 0.00 C ATOM 191 CG2 VAL A 15 4.767 -0.566 -1.580 1.00 0.00 C ATOM 0 H VAL A 15 3.538 -1.815 -3.875 1.00 0.00 H new ATOM 0 HA VAL A 15 4.189 1.004 -3.662 1.00 0.00 H new ATOM 0 HB VAL A 15 5.710 -1.553 -3.221 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.405 -0.144 -2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.265 0.226 -3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.532 1.313 -2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.454 -0.967 -0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.471 0.443 -1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.883 -1.201 -1.637 1.00 0.00 H new ATOM 201 N GLU A 16 5.129 -0.768 -6.211 1.00 0.00 N ATOM 202 CA GLU A 16 5.744 -0.700 -7.526 1.00 0.00 C ATOM 203 C GLU A 16 4.874 0.127 -8.476 1.00 0.00 C ATOM 204 O GLU A 16 5.121 0.157 -9.680 1.00 0.00 O ATOM 205 CB GLU A 16 5.989 -2.102 -8.089 1.00 0.00 C ATOM 206 CG GLU A 16 7.459 -2.501 -7.941 1.00 0.00 C ATOM 207 CD GLU A 16 7.730 -3.092 -6.556 1.00 0.00 C ATOM 208 OE1 GLU A 16 7.844 -2.287 -5.608 1.00 0.00 O ATOM 209 OE2 GLU A 16 7.818 -4.337 -6.478 1.00 0.00 O ATOM 0 H GLU A 16 4.641 -1.641 -6.013 1.00 0.00 H new ATOM 0 HA GLU A 16 6.712 -0.208 -7.429 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.358 -2.823 -7.568 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.704 -2.131 -9.141 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.721 -3.229 -8.709 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.094 -1.629 -8.099 1.00 0.00 H new ATOM 216 N ILE A 17 3.877 0.778 -7.897 1.00 0.00 N ATOM 217 CA ILE A 17 2.969 1.604 -8.677 1.00 0.00 C ATOM 218 C ILE A 17 2.770 2.944 -7.968 1.00 0.00 C ATOM 219 O ILE A 17 2.785 3.996 -8.606 1.00 0.00 O ATOM 220 CB ILE A 17 1.665 0.853 -8.953 1.00 0.00 C ATOM 221 CG1 ILE A 17 0.789 1.622 -9.945 1.00 0.00 C ATOM 222 CG2 ILE A 17 0.922 0.548 -7.649 1.00 0.00 C ATOM 223 CD1 ILE A 17 0.135 2.832 -9.275 1.00 0.00 C ATOM 0 H ILE A 17 3.677 0.751 -6.897 1.00 0.00 H new ATOM 0 HA ILE A 17 3.397 1.822 -9.656 1.00 0.00 H new ATOM 0 HB ILE A 17 1.912 -0.103 -9.415 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.394 1.952 -10.790 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.019 0.962 -10.343 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.001 0.014 -7.873 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.551 -0.068 -7.007 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.686 1.481 -7.138 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.482 3.361 -10.002 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.488 2.496 -8.446 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.908 3.502 -8.899 1.00 0.00 H new ATOM 235 N CYS A 18 2.588 2.864 -6.658 1.00 0.00 N ATOM 236 CA CYS A 18 2.386 4.058 -5.856 1.00 0.00 C ATOM 237 C CYS A 18 3.426 4.064 -4.733 1.00 0.00 C ATOM 238 O CYS A 18 3.097 3.806 -3.576 1.00 0.00 O ATOM 239 CB CYS A 18 0.958 4.138 -5.311 1.00 0.00 C ATOM 240 SG CYS A 18 0.300 5.836 -5.128 1.00 0.00 S ATOM 0 H CYS A 18 2.576 1.990 -6.132 1.00 0.00 H new ATOM 0 HA CYS A 18 2.518 4.944 -6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.299 3.578 -5.974 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.927 3.645 -4.340 1.00 0.00 H new ATOM 245 N PRO A 19 4.691 4.371 -5.125 1.00 0.00 N ATOM 246 CA PRO A 19 5.781 4.414 -4.165 1.00 0.00 C ATOM 247 C PRO A 19 5.704 5.677 -3.305 1.00 0.00 C ATOM 248 O PRO A 19 6.568 5.911 -2.460 1.00 0.00 O ATOM 249 CB PRO A 19 7.047 4.342 -5.004 1.00 0.00 C ATOM 250 CG PRO A 19 6.634 4.730 -6.415 1.00 0.00 C ATOM 251 CD PRO A 19 5.117 4.682 -6.486 1.00 0.00 C ATOM 0 HA PRO A 19 5.746 3.592 -3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.809 5.020 -4.620 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.473 3.339 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.996 5.729 -6.658 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.072 4.047 -7.143 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.706 5.634 -6.821 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.778 3.923 -7.190 1.00 0.00 H new ATOM 259 N ASP A 20 4.664 6.460 -3.551 1.00 0.00 N ATOM 260 CA ASP A 20 4.464 7.694 -2.810 1.00 0.00 C ATOM 261 C ASP A 20 3.402 7.468 -1.731 1.00 0.00 C ATOM 262 O ASP A 20 3.227 8.303 -0.844 1.00 0.00 O ATOM 263 CB ASP A 20 3.972 8.814 -3.728 1.00 0.00 C ATOM 264 CG ASP A 20 4.269 10.232 -3.234 1.00 0.00 C ATOM 265 OD1 ASP A 20 4.659 10.350 -2.052 1.00 0.00 O ATOM 266 OD2 ASP A 20 4.099 11.164 -4.050 1.00 0.00 O ATOM 0 H ASP A 20 3.951 6.264 -4.253 1.00 0.00 H new ATOM 0 HA ASP A 20 5.419 7.982 -2.369 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.427 8.685 -4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.895 8.709 -3.859 1.00 0.00 H new ATOM 271 N VAL A 21 2.723 6.336 -1.841 1.00 0.00 N ATOM 272 CA VAL A 21 1.684 5.991 -0.886 1.00 0.00 C ATOM 273 C VAL A 21 2.136 4.784 -0.061 1.00 0.00 C ATOM 274 O VAL A 21 1.699 4.604 1.074 1.00 0.00 O ATOM 275 CB VAL A 21 0.360 5.754 -1.615 1.00 0.00 C ATOM 276 CG1 VAL A 21 -0.694 5.181 -0.666 1.00 0.00 C ATOM 277 CG2 VAL A 21 -0.139 7.040 -2.277 1.00 0.00 C ATOM 0 H VAL A 21 2.872 5.646 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 21 1.515 6.815 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 21 0.537 5.020 -2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.625 5.022 -1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.343 4.231 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.866 5.881 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.081 6.844 -2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.291 7.805 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.600 7.388 -2.999 1.00 0.00 H new ATOM 287 N PHE A 22 3.006 3.988 -0.665 1.00 0.00 N ATOM 288 CA PHE A 22 3.523 2.803 0.000 1.00 0.00 C ATOM 289 C PHE A 22 5.020 2.633 -0.268 1.00 0.00 C ATOM 290 O PHE A 22 5.468 2.756 -1.406 1.00 0.00 O ATOM 291 CB PHE A 22 2.773 1.602 -0.582 1.00 0.00 C ATOM 292 CG PHE A 22 1.261 1.805 -0.689 1.00 0.00 C ATOM 293 CD1 PHE A 22 0.501 1.869 0.437 1.00 0.00 C ATOM 294 CD2 PHE A 22 0.676 1.921 -1.912 1.00 0.00 C ATOM 295 CE1 PHE A 22 -0.903 2.057 0.337 1.00 0.00 C ATOM 296 CE2 PHE A 22 -0.727 2.110 -2.012 1.00 0.00 C ATOM 297 CZ PHE A 22 -1.487 2.174 -0.886 1.00 0.00 C ATOM 0 H PHE A 22 3.366 4.140 -1.607 1.00 0.00 H new ATOM 0 HA PHE A 22 3.382 2.889 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.171 1.384 -1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.969 0.728 0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.965 1.777 1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.279 1.869 -2.806 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.507 2.107 1.231 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.191 2.203 -2.983 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.555 2.318 -0.963 1.00 0.00 H new ATOM 307 N GLU A 23 5.751 2.353 0.801 1.00 0.00 N ATOM 308 CA GLU A 23 7.188 2.165 0.697 1.00 0.00 C ATOM 309 C GLU A 23 7.643 1.029 1.615 1.00 0.00 C ATOM 310 O GLU A 23 7.198 0.934 2.758 1.00 0.00 O ATOM 311 CB GLU A 23 7.935 3.462 1.017 1.00 0.00 C ATOM 312 CG GLU A 23 9.368 3.172 1.467 1.00 0.00 C ATOM 313 CD GLU A 23 10.234 4.430 1.384 1.00 0.00 C ATOM 314 OE1 GLU A 23 10.038 5.190 0.411 1.00 0.00 O ATOM 315 OE2 GLU A 23 11.073 4.603 2.296 1.00 0.00 O ATOM 0 H GLU A 23 5.375 2.252 1.744 1.00 0.00 H new ATOM 0 HA GLU A 23 7.426 1.892 -0.331 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.949 4.104 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.407 4.006 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.363 2.797 2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.798 2.389 0.843 1.00 0.00 H new ATOM 322 N MET A 24 8.523 0.195 1.080 1.00 0.00 N ATOM 323 CA MET A 24 9.043 -0.930 1.837 1.00 0.00 C ATOM 324 C MET A 24 9.335 -0.530 3.285 1.00 0.00 C ATOM 325 O MET A 24 9.608 0.636 3.567 1.00 0.00 O ATOM 326 CB MET A 24 10.326 -1.440 1.179 1.00 0.00 C ATOM 327 CG MET A 24 10.161 -1.543 -0.339 1.00 0.00 C ATOM 328 SD MET A 24 11.030 -0.206 -1.141 1.00 0.00 S ATOM 329 CE MET A 24 12.103 -1.137 -2.221 1.00 0.00 C ATOM 0 H MET A 24 8.889 0.276 0.131 1.00 0.00 H new ATOM 0 HA MET A 24 8.290 -1.718 1.843 1.00 0.00 H new ATOM 0 HB2 MET A 24 11.151 -0.768 1.414 1.00 0.00 H new ATOM 0 HB3 MET A 24 10.585 -2.417 1.587 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.546 -2.500 -0.691 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.104 -1.509 -0.601 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.782 -0.456 -2.735 1.00 0.00 H new ATOM 0 HE2 MET A 24 12.681 -1.850 -1.633 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.503 -1.674 -2.956 1.00 0.00 H new ATOM 339 N ASN A 25 9.268 -1.520 4.163 1.00 0.00 N ATOM 340 CA ASN A 25 9.522 -1.286 5.574 1.00 0.00 C ATOM 341 C ASN A 25 11.005 -1.518 5.867 1.00 0.00 C ATOM 342 O ASN A 25 11.851 -1.323 4.995 1.00 0.00 O ATOM 343 CB ASN A 25 8.712 -2.247 6.446 1.00 0.00 C ATOM 344 CG ASN A 25 9.379 -3.623 6.511 1.00 0.00 C ATOM 345 OD1 ASN A 25 10.198 -3.983 5.683 1.00 0.00 O ATOM 346 ND2 ASN A 25 8.981 -4.368 7.538 1.00 0.00 N ATOM 0 H ASN A 25 9.042 -2.486 3.924 1.00 0.00 H new ATOM 0 HA ASN A 25 9.233 -0.260 5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.616 -1.838 7.452 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.704 -2.346 6.044 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.366 -5.303 7.669 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.291 -4.004 8.195 1.00 0.00 H new ATOM 353 N GLU A 26 11.276 -1.931 7.096 1.00 0.00 N ATOM 354 CA GLU A 26 12.644 -2.191 7.514 1.00 0.00 C ATOM 355 C GLU A 26 13.395 -2.956 6.423 1.00 0.00 C ATOM 356 O GLU A 26 14.586 -2.731 6.211 1.00 0.00 O ATOM 357 CB GLU A 26 12.675 -2.954 8.840 1.00 0.00 C ATOM 358 CG GLU A 26 13.784 -2.425 9.751 1.00 0.00 C ATOM 359 CD GLU A 26 14.121 -3.436 10.849 1.00 0.00 C ATOM 360 OE1 GLU A 26 13.438 -3.386 11.895 1.00 0.00 O ATOM 361 OE2 GLU A 26 15.054 -4.235 10.618 1.00 0.00 O ATOM 0 H GLU A 26 10.572 -2.092 7.816 1.00 0.00 H new ATOM 0 HA GLU A 26 13.145 -1.236 7.670 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.712 -2.859 9.341 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.832 -4.016 8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.675 -2.214 9.160 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.471 -1.484 10.202 1.00 0.00 H new ATOM 368 N GLU A 27 12.670 -3.843 5.759 1.00 0.00 N ATOM 369 CA GLU A 27 13.253 -4.642 4.696 1.00 0.00 C ATOM 370 C GLU A 27 12.170 -5.085 3.709 1.00 0.00 C ATOM 371 O GLU A 27 12.271 -6.154 3.109 1.00 0.00 O ATOM 372 CB GLU A 27 14.003 -5.849 5.264 1.00 0.00 C ATOM 373 CG GLU A 27 14.590 -5.531 6.641 1.00 0.00 C ATOM 374 CD GLU A 27 15.217 -6.777 7.271 1.00 0.00 C ATOM 375 OE1 GLU A 27 16.387 -7.055 6.933 1.00 0.00 O ATOM 376 OE2 GLU A 27 14.512 -7.421 8.076 1.00 0.00 O ATOM 0 H GLU A 27 11.682 -4.026 5.937 1.00 0.00 H new ATOM 0 HA GLU A 27 13.975 -4.026 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.326 -6.699 5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.802 -6.139 4.582 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.343 -4.748 6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.807 -5.144 7.293 1.00 0.00 H new ATOM 383 N GLY A 28 11.159 -4.240 3.572 1.00 0.00 N ATOM 384 CA GLY A 28 10.059 -4.531 2.668 1.00 0.00 C ATOM 385 C GLY A 28 9.217 -5.698 3.187 1.00 0.00 C ATOM 386 O GLY A 28 8.368 -6.223 2.469 1.00 0.00 O ATOM 0 H GLY A 28 11.078 -3.354 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.432 -3.647 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.450 -4.771 1.679 1.00 0.00 H new ATOM 390 N ASP A 29 9.480 -6.069 4.432 1.00 0.00 N ATOM 391 CA ASP A 29 8.757 -7.163 5.056 1.00 0.00 C ATOM 392 C ASP A 29 7.259 -6.850 5.046 1.00 0.00 C ATOM 393 O ASP A 29 6.433 -7.744 5.227 1.00 0.00 O ATOM 394 CB ASP A 29 9.191 -7.352 6.510 1.00 0.00 C ATOM 395 CG ASP A 29 9.416 -8.804 6.935 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.234 -9.684 6.066 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.766 -9.003 8.118 1.00 0.00 O ATOM 0 H ASP A 29 10.184 -5.631 5.025 1.00 0.00 H new ATOM 0 HA ASP A 29 8.972 -8.072 4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.113 -6.795 6.673 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.434 -6.913 7.159 1.00 0.00 H new ATOM 402 N LYS A 30 6.954 -5.579 4.833 1.00 0.00 N ATOM 403 CA LYS A 30 5.570 -5.138 4.797 1.00 0.00 C ATOM 404 C LYS A 30 5.507 -3.718 4.229 1.00 0.00 C ATOM 405 O LYS A 30 5.922 -2.764 4.885 1.00 0.00 O ATOM 406 CB LYS A 30 4.927 -5.276 6.179 1.00 0.00 C ATOM 407 CG LYS A 30 5.591 -4.337 7.189 1.00 0.00 C ATOM 408 CD LYS A 30 5.117 -4.641 8.612 1.00 0.00 C ATOM 409 CE LYS A 30 5.975 -3.904 9.643 1.00 0.00 C ATOM 410 NZ LYS A 30 5.314 -3.912 10.968 1.00 0.00 N ATOM 0 H LYS A 30 7.641 -4.840 4.684 1.00 0.00 H new ATOM 0 HA LYS A 30 4.985 -5.774 4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.863 -5.051 6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.014 -6.307 6.523 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.674 -4.443 7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.358 -3.302 6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.074 -4.345 8.723 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.165 -5.715 8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.954 -4.378 9.715 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.141 -2.877 9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.909 -3.408 11.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.390 -3.440 10.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.178 -4.894 11.282 1.00 0.00 H new ATOM 423 N ALA A 31 4.983 -3.624 3.015 1.00 0.00 N ATOM 424 CA ALA A 31 4.860 -2.336 2.352 1.00 0.00 C ATOM 425 C ALA A 31 4.222 -1.332 3.313 1.00 0.00 C ATOM 426 O ALA A 31 3.017 -1.374 3.552 1.00 0.00 O ATOM 427 CB ALA A 31 4.053 -2.502 1.063 1.00 0.00 C ATOM 0 H ALA A 31 4.639 -4.417 2.474 1.00 0.00 H new ATOM 0 HA ALA A 31 5.841 -1.950 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.960 -1.537 0.565 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.563 -3.204 0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.060 -2.884 1.302 1.00 0.00 H new ATOM 433 N VAL A 32 5.061 -0.450 3.838 1.00 0.00 N ATOM 434 CA VAL A 32 4.594 0.565 4.767 1.00 0.00 C ATOM 435 C VAL A 32 3.865 1.664 3.992 1.00 0.00 C ATOM 436 O VAL A 32 3.910 1.696 2.763 1.00 0.00 O ATOM 437 CB VAL A 32 5.766 1.094 5.596 1.00 0.00 C ATOM 438 CG1 VAL A 32 5.291 2.127 6.621 1.00 0.00 C ATOM 439 CG2 VAL A 32 6.516 -0.051 6.279 1.00 0.00 C ATOM 0 H VAL A 32 6.061 -0.418 3.638 1.00 0.00 H new ATOM 0 HA VAL A 32 3.881 0.138 5.472 1.00 0.00 H new ATOM 0 HB VAL A 32 6.459 1.590 4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.144 2.487 7.197 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.823 2.965 6.104 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.567 1.666 7.294 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.344 0.353 6.862 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.836 -0.589 6.940 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.903 -0.734 5.523 1.00 0.00 H new ATOM 449 N VAL A 33 3.212 2.541 4.742 1.00 0.00 N ATOM 450 CA VAL A 33 2.476 3.638 4.140 1.00 0.00 C ATOM 451 C VAL A 33 3.258 4.940 4.335 1.00 0.00 C ATOM 452 O VAL A 33 3.866 5.152 5.383 1.00 0.00 O ATOM 453 CB VAL A 33 1.061 3.699 4.721 1.00 0.00 C ATOM 454 CG1 VAL A 33 0.256 4.834 4.084 1.00 0.00 C ATOM 455 CG2 VAL A 33 0.344 2.359 4.556 1.00 0.00 C ATOM 0 H VAL A 33 3.178 2.513 5.761 1.00 0.00 H new ATOM 0 HA VAL A 33 2.367 3.481 3.067 1.00 0.00 H new ATOM 0 HB VAL A 33 1.145 3.905 5.788 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.745 4.856 4.514 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.754 5.785 4.275 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.186 4.671 3.009 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.659 2.429 4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.277 2.110 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.902 1.581 5.077 1.00 0.00 H new ATOM 465 N ILE A 34 3.218 5.775 3.309 1.00 0.00 N ATOM 466 CA ILE A 34 3.916 7.049 3.354 1.00 0.00 C ATOM 467 C ILE A 34 2.902 8.187 3.216 1.00 0.00 C ATOM 468 O ILE A 34 3.101 9.271 3.761 1.00 0.00 O ATOM 469 CB ILE A 34 5.029 7.088 2.305 1.00 0.00 C ATOM 470 CG1 ILE A 34 4.956 5.869 1.383 1.00 0.00 C ATOM 471 CG2 ILE A 34 6.401 7.225 2.966 1.00 0.00 C ATOM 472 CD1 ILE A 34 5.926 6.011 0.207 1.00 0.00 C ATOM 0 H ILE A 34 2.713 5.595 2.441 1.00 0.00 H new ATOM 0 HA ILE A 34 4.411 7.177 4.316 1.00 0.00 H new ATOM 0 HB ILE A 34 4.882 7.971 1.684 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.193 4.967 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.939 5.753 1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.174 7.250 2.198 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.435 8.147 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.573 6.375 3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.854 5.131 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.671 6.900 -0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.944 6.103 0.584 1.00 0.00 H new ATOM 484 N ASN A 35 1.835 7.900 2.484 1.00 0.00 N ATOM 485 CA ASN A 35 0.789 8.885 2.268 1.00 0.00 C ATOM 486 C ASN A 35 -0.509 8.396 2.914 1.00 0.00 C ATOM 487 O ASN A 35 -1.369 7.834 2.239 1.00 0.00 O ATOM 488 CB ASN A 35 0.525 9.090 0.776 1.00 0.00 C ATOM 489 CG ASN A 35 -0.132 10.446 0.515 1.00 0.00 C ATOM 490 OD1 ASN A 35 0.127 10.952 -0.687 1.00 0.00 O flip ATOM 491 ND2 ASN A 35 -0.829 10.998 1.352 1.00 0.00 N flip ATOM 0 H ASN A 35 1.673 7.000 2.033 1.00 0.00 H new ATOM 0 HA ASN A 35 1.117 9.826 2.709 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.463 9.025 0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.119 8.293 0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.988 10.554 2.256 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.252 11.903 1.147 1.00 0.00 H new ATOM 498 N PRO A 36 -0.610 8.632 4.250 1.00 0.00 N ATOM 499 CA PRO A 36 -1.788 8.221 4.996 1.00 0.00 C ATOM 500 C PRO A 36 -2.971 9.148 4.706 1.00 0.00 C ATOM 501 O PRO A 36 -3.756 9.458 5.601 1.00 0.00 O ATOM 502 CB PRO A 36 -1.359 8.244 6.453 1.00 0.00 C ATOM 503 CG PRO A 36 -0.109 9.108 6.506 1.00 0.00 C ATOM 504 CD PRO A 36 0.390 9.295 5.082 1.00 0.00 C ATOM 0 HA PRO A 36 -2.139 7.228 4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.146 8.656 7.085 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.153 7.237 6.816 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.331 10.073 6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.657 8.634 7.120 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.479 10.351 4.829 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.376 8.851 4.946 1.00 0.00 H new ATOM 512 N ASP A 37 -3.062 9.565 3.452 1.00 0.00 N ATOM 513 CA ASP A 37 -4.135 10.449 3.033 1.00 0.00 C ATOM 514 C ASP A 37 -3.972 10.776 1.547 1.00 0.00 C ATOM 515 O ASP A 37 -4.187 11.913 1.129 1.00 0.00 O ATOM 516 CB ASP A 37 -4.100 11.766 3.812 1.00 0.00 C ATOM 517 CG ASP A 37 -5.165 12.787 3.407 1.00 0.00 C ATOM 518 OD1 ASP A 37 -6.186 12.345 2.836 1.00 0.00 O ATOM 519 OD2 ASP A 37 -4.933 13.985 3.676 1.00 0.00 O ATOM 0 H ASP A 37 -2.409 9.306 2.712 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.081 9.942 3.222 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.215 11.546 4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.117 12.219 3.685 1.00 0.00 H new ATOM 524 N SER A 38 -3.593 9.757 0.789 1.00 0.00 N ATOM 525 CA SER A 38 -3.397 9.921 -0.641 1.00 0.00 C ATOM 526 C SER A 38 -4.738 9.798 -1.370 1.00 0.00 C ATOM 527 O SER A 38 -5.318 10.802 -1.781 1.00 0.00 O ATOM 528 CB SER A 38 -2.403 8.893 -1.183 1.00 0.00 C ATOM 529 OG SER A 38 -1.466 9.478 -2.083 1.00 0.00 O ATOM 0 H SER A 38 -3.417 8.815 1.139 1.00 0.00 H new ATOM 0 HA SER A 38 -2.983 10.914 -0.818 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.868 8.433 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.946 8.097 -1.692 1.00 0.00 H new ATOM 0 HG SER A 38 -1.182 10.350 -1.738 1.00 0.00 H new ATOM 535 N ASP A 39 -5.189 8.561 -1.508 1.00 0.00 N ATOM 536 CA ASP A 39 -6.449 8.294 -2.179 1.00 0.00 C ATOM 537 C ASP A 39 -6.575 9.208 -3.399 1.00 0.00 C ATOM 538 O ASP A 39 -7.622 9.817 -3.618 1.00 0.00 O ATOM 539 CB ASP A 39 -7.636 8.574 -1.254 1.00 0.00 C ATOM 540 CG ASP A 39 -8.820 7.618 -1.416 1.00 0.00 C ATOM 541 OD1 ASP A 39 -8.585 6.505 -1.934 1.00 0.00 O ATOM 542 OD2 ASP A 39 -9.933 8.024 -1.017 1.00 0.00 O ATOM 0 H ASP A 39 -4.704 7.731 -1.166 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.460 7.244 -2.472 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.291 8.530 -0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.983 9.592 -1.431 1.00 0.00 H new ATOM 547 N LEU A 40 -5.494 9.275 -4.163 1.00 0.00 N ATOM 548 CA LEU A 40 -5.471 10.105 -5.356 1.00 0.00 C ATOM 549 C LEU A 40 -5.479 9.208 -6.595 1.00 0.00 C ATOM 550 O LEU A 40 -4.730 9.446 -7.542 1.00 0.00 O ATOM 551 CB LEU A 40 -4.291 11.078 -5.309 1.00 0.00 C ATOM 552 CG LEU A 40 -2.899 10.447 -5.358 1.00 0.00 C ATOM 553 CD1 LEU A 40 -2.303 10.542 -6.765 1.00 0.00 C ATOM 554 CD2 LEU A 40 -1.978 11.064 -4.304 1.00 0.00 C ATOM 0 H LEU A 40 -4.628 8.768 -3.979 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.365 10.727 -5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.384 11.771 -6.145 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -4.369 11.668 -4.396 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.997 9.388 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.313 10.086 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.949 10.018 -7.470 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.222 11.589 -7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.995 10.597 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.882 12.134 -4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.400 10.901 -3.312 1.00 0.00 H new ATOM 566 N ASP A 41 -6.334 8.197 -6.550 1.00 0.00 N ATOM 567 CA ASP A 41 -6.449 7.264 -7.657 1.00 0.00 C ATOM 568 C ASP A 41 -5.304 6.252 -7.588 1.00 0.00 C ATOM 569 O ASP A 41 -5.534 5.045 -7.636 1.00 0.00 O ATOM 570 CB ASP A 41 -6.357 7.991 -9.001 1.00 0.00 C ATOM 571 CG ASP A 41 -6.980 7.245 -10.183 1.00 0.00 C ATOM 572 OD1 ASP A 41 -7.259 6.039 -10.010 1.00 0.00 O ATOM 573 OD2 ASP A 41 -7.163 7.897 -11.233 1.00 0.00 O ATOM 0 H ASP A 41 -6.954 8.004 -5.763 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.416 6.767 -7.580 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.844 8.962 -8.906 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.307 8.181 -9.223 1.00 0.00 H new ATOM 578 N CYS A 42 -4.096 6.782 -7.475 1.00 0.00 N ATOM 579 CA CYS A 42 -2.913 5.940 -7.398 1.00 0.00 C ATOM 580 C CYS A 42 -3.214 4.777 -6.451 1.00 0.00 C ATOM 581 O CYS A 42 -2.673 3.683 -6.613 1.00 0.00 O ATOM 582 CB CYS A 42 -1.681 6.733 -6.957 1.00 0.00 C ATOM 583 SG CYS A 42 -0.093 5.841 -7.127 1.00 0.00 S ATOM 0 H CYS A 42 -3.910 7.784 -7.435 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.675 5.550 -8.388 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.630 7.652 -7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.808 7.025 -5.914 1.00 0.00 H new ATOM 588 N VAL A 43 -4.075 5.051 -5.482 1.00 0.00 N ATOM 589 CA VAL A 43 -4.454 4.040 -4.509 1.00 0.00 C ATOM 590 C VAL A 43 -5.443 3.065 -5.152 1.00 0.00 C ATOM 591 O VAL A 43 -5.299 1.851 -5.018 1.00 0.00 O ATOM 592 CB VAL A 43 -5.007 4.709 -3.249 1.00 0.00 C ATOM 593 CG1 VAL A 43 -5.995 3.789 -2.529 1.00 0.00 C ATOM 594 CG2 VAL A 43 -3.874 5.138 -2.314 1.00 0.00 C ATOM 0 H VAL A 43 -4.521 5.959 -5.350 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.583 3.462 -4.199 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.546 5.606 -3.554 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.373 4.288 -1.637 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.826 3.556 -3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.490 2.867 -2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.294 5.611 -1.426 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.294 4.263 -2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.225 5.846 -2.830 1.00 0.00 H new ATOM 604 N GLU A 44 -6.425 3.633 -5.835 1.00 0.00 N ATOM 605 CA GLU A 44 -7.437 2.829 -6.498 1.00 0.00 C ATOM 606 C GLU A 44 -6.783 1.852 -7.478 1.00 0.00 C ATOM 607 O GLU A 44 -7.278 0.745 -7.680 1.00 0.00 O ATOM 608 CB GLU A 44 -8.461 3.715 -7.211 1.00 0.00 C ATOM 609 CG GLU A 44 -9.708 3.915 -6.347 1.00 0.00 C ATOM 610 CD GLU A 44 -10.835 4.565 -7.152 1.00 0.00 C ATOM 611 OE1 GLU A 44 -10.505 5.421 -8.002 1.00 0.00 O ATOM 612 OE2 GLU A 44 -12.001 4.193 -6.900 1.00 0.00 O ATOM 0 H GLU A 44 -6.542 4.640 -5.944 1.00 0.00 H new ATOM 0 HA GLU A 44 -7.968 2.253 -5.740 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.014 4.682 -7.440 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.741 3.261 -8.161 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.043 2.954 -5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.463 4.540 -5.488 1.00 0.00 H new ATOM 619 N GLU A 45 -5.679 2.298 -8.059 1.00 0.00 N ATOM 620 CA GLU A 45 -4.951 1.478 -9.011 1.00 0.00 C ATOM 621 C GLU A 45 -3.913 0.617 -8.287 1.00 0.00 C ATOM 622 O GLU A 45 -3.247 -0.211 -8.906 1.00 0.00 O ATOM 623 CB GLU A 45 -4.292 2.342 -10.089 1.00 0.00 C ATOM 624 CG GLU A 45 -3.417 3.429 -9.460 1.00 0.00 C ATOM 625 CD GLU A 45 -2.537 4.102 -10.515 1.00 0.00 C ATOM 626 OE1 GLU A 45 -1.846 3.354 -11.239 1.00 0.00 O ATOM 627 OE2 GLU A 45 -2.575 5.350 -10.572 1.00 0.00 O ATOM 0 H GLU A 45 -5.271 3.217 -7.888 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.661 0.816 -9.507 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.686 1.715 -10.743 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.060 2.802 -10.711 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.048 4.175 -8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.790 2.992 -8.683 1.00 0.00 H new ATOM 634 N ALA A 46 -3.808 0.844 -6.986 1.00 0.00 N ATOM 635 CA ALA A 46 -2.862 0.100 -6.171 1.00 0.00 C ATOM 636 C ALA A 46 -3.604 -1.006 -5.419 1.00 0.00 C ATOM 637 O ALA A 46 -2.984 -1.933 -4.899 1.00 0.00 O ATOM 638 CB ALA A 46 -2.135 1.060 -5.228 1.00 0.00 C ATOM 0 H ALA A 46 -4.362 1.532 -6.476 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.107 -0.376 -6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.426 0.502 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.600 1.809 -5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.860 1.554 -4.582 1.00 0.00 H new ATOM 644 N ILE A 47 -4.922 -0.872 -5.382 1.00 0.00 N ATOM 645 CA ILE A 47 -5.755 -1.849 -4.702 1.00 0.00 C ATOM 646 C ILE A 47 -6.348 -2.813 -5.732 1.00 0.00 C ATOM 647 O ILE A 47 -6.500 -4.003 -5.459 1.00 0.00 O ATOM 648 CB ILE A 47 -6.806 -1.149 -3.840 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.180 -0.583 -2.563 1.00 0.00 C ATOM 650 CG2 ILE A 47 -7.980 -2.083 -3.537 1.00 0.00 C ATOM 651 CD1 ILE A 47 -6.795 0.771 -2.203 1.00 0.00 C ATOM 0 H ILE A 47 -5.433 -0.101 -5.812 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.157 -2.446 -4.013 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.203 -0.306 -4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.327 -1.283 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.104 -0.473 -2.699 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -8.712 -1.559 -2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.447 -2.395 -4.471 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.618 -2.960 -3.001 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.332 1.150 -1.292 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.625 1.476 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.867 0.653 -2.043 1.00 0.00 H new ATOM 663 N ASP A 48 -6.667 -2.264 -6.894 1.00 0.00 N ATOM 664 CA ASP A 48 -7.240 -3.061 -7.967 1.00 0.00 C ATOM 665 C ASP A 48 -6.207 -4.085 -8.442 1.00 0.00 C ATOM 666 O ASP A 48 -6.562 -5.082 -9.069 1.00 0.00 O ATOM 667 CB ASP A 48 -7.621 -2.184 -9.161 1.00 0.00 C ATOM 668 CG ASP A 48 -9.015 -2.444 -9.735 1.00 0.00 C ATOM 669 OD1 ASP A 48 -9.553 -3.534 -9.448 1.00 0.00 O ATOM 670 OD2 ASP A 48 -9.512 -1.545 -10.448 1.00 0.00 O ATOM 0 H ASP A 48 -6.540 -1.277 -7.117 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.133 -3.553 -7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.558 -1.138 -8.860 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.885 -2.333 -9.951 1.00 0.00 H new ATOM 675 N SER A 49 -4.952 -3.803 -8.126 1.00 0.00 N ATOM 676 CA SER A 49 -3.867 -4.688 -8.513 1.00 0.00 C ATOM 677 C SER A 49 -3.462 -5.570 -7.330 1.00 0.00 C ATOM 678 O SER A 49 -2.571 -6.408 -7.451 1.00 0.00 O ATOM 679 CB SER A 49 -2.662 -3.892 -9.018 1.00 0.00 C ATOM 680 OG SER A 49 -2.988 -3.087 -10.147 1.00 0.00 O ATOM 0 H SER A 49 -4.662 -2.974 -7.607 1.00 0.00 H new ATOM 0 HA SER A 49 -4.217 -5.323 -9.327 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.286 -3.256 -8.216 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.859 -4.580 -9.283 1.00 0.00 H new ATOM 0 HG SER A 49 -3.079 -2.152 -9.867 1.00 0.00 H new ATOM 686 N CYS A 50 -4.139 -5.351 -6.211 1.00 0.00 N ATOM 687 CA CYS A 50 -3.862 -6.115 -5.007 1.00 0.00 C ATOM 688 C CYS A 50 -4.730 -7.374 -5.026 1.00 0.00 C ATOM 689 O CYS A 50 -5.952 -7.292 -4.905 1.00 0.00 O ATOM 690 CB CYS A 50 -4.091 -5.283 -3.744 1.00 0.00 C ATOM 691 SG CYS A 50 -3.754 -6.163 -2.173 1.00 0.00 S ATOM 0 H CYS A 50 -4.878 -4.655 -6.114 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.810 -6.401 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.459 -4.396 -3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.125 -4.937 -3.736 1.00 0.00 H new ATOM 696 N PRO A 51 -4.049 -8.540 -5.184 1.00 0.00 N ATOM 697 CA PRO A 51 -4.746 -9.815 -5.221 1.00 0.00 C ATOM 698 C PRO A 51 -5.202 -10.231 -3.822 1.00 0.00 C ATOM 699 O PRO A 51 -6.239 -10.875 -3.669 1.00 0.00 O ATOM 700 CB PRO A 51 -3.753 -10.788 -5.836 1.00 0.00 C ATOM 701 CG PRO A 51 -2.388 -10.137 -5.692 1.00 0.00 C ATOM 702 CD PRO A 51 -2.603 -8.676 -5.332 1.00 0.00 C ATOM 0 HA PRO A 51 -5.663 -9.777 -5.810 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -3.782 -11.751 -5.326 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.988 -10.975 -6.884 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.806 -10.639 -4.919 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.825 -10.222 -6.621 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.084 -8.415 -4.410 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.221 -8.016 -6.111 1.00 0.00 H new ATOM 710 N ALA A 52 -4.405 -9.846 -2.836 1.00 0.00 N ATOM 711 CA ALA A 52 -4.714 -10.172 -1.453 1.00 0.00 C ATOM 712 C ALA A 52 -5.653 -9.108 -0.882 1.00 0.00 C ATOM 713 O ALA A 52 -6.144 -9.245 0.238 1.00 0.00 O ATOM 714 CB ALA A 52 -3.415 -10.292 -0.654 1.00 0.00 C ATOM 0 H ALA A 52 -3.546 -9.312 -2.967 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.225 -11.133 -1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.647 -10.536 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.796 -11.080 -1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.876 -9.345 -0.692 1.00 0.00 H new ATOM 720 N GLU A 53 -5.874 -8.071 -1.676 1.00 0.00 N ATOM 721 CA GLU A 53 -6.746 -6.984 -1.263 1.00 0.00 C ATOM 722 C GLU A 53 -6.557 -6.688 0.227 1.00 0.00 C ATOM 723 O GLU A 53 -7.522 -6.402 0.934 1.00 0.00 O ATOM 724 CB GLU A 53 -8.209 -7.305 -1.577 1.00 0.00 C ATOM 725 CG GLU A 53 -9.082 -6.053 -1.463 1.00 0.00 C ATOM 726 CD GLU A 53 -10.099 -5.989 -2.604 1.00 0.00 C ATOM 727 OE1 GLU A 53 -10.278 -7.036 -3.265 1.00 0.00 O ATOM 728 OE2 GLU A 53 -10.676 -4.896 -2.790 1.00 0.00 O ATOM 0 H GLU A 53 -5.464 -7.960 -2.604 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.475 -6.092 -1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.287 -7.717 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.573 -8.070 -0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.603 -6.055 -0.506 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.453 -5.163 -1.482 1.00 0.00 H new ATOM 735 N ALA A 54 -5.307 -6.770 0.658 1.00 0.00 N ATOM 736 CA ALA A 54 -4.979 -6.514 2.051 1.00 0.00 C ATOM 737 C ALA A 54 -5.015 -5.006 2.311 1.00 0.00 C ATOM 738 O ALA A 54 -4.944 -4.570 3.459 1.00 0.00 O ATOM 739 CB ALA A 54 -3.616 -7.130 2.375 1.00 0.00 C ATOM 0 H ALA A 54 -4.510 -7.010 0.069 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.712 -6.979 2.710 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.369 -6.939 3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.652 -8.206 2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.854 -6.685 1.735 1.00 0.00 H new ATOM 745 N ILE A 55 -5.124 -4.254 1.226 1.00 0.00 N ATOM 746 CA ILE A 55 -5.171 -2.805 1.322 1.00 0.00 C ATOM 747 C ILE A 55 -6.612 -2.361 1.576 1.00 0.00 C ATOM 748 O ILE A 55 -7.499 -2.625 0.765 1.00 0.00 O ATOM 749 CB ILE A 55 -4.539 -2.165 0.085 1.00 0.00 C ATOM 750 CG1 ILE A 55 -3.038 -2.459 0.021 1.00 0.00 C ATOM 751 CG2 ILE A 55 -4.831 -0.664 0.033 1.00 0.00 C ATOM 752 CD1 ILE A 55 -2.256 -1.225 -0.430 1.00 0.00 C ATOM 0 H ILE A 55 -5.181 -4.621 0.276 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.577 -2.460 2.169 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.993 -2.612 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -2.685 -2.780 1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.854 -3.282 -0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -4.370 -0.234 -0.856 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -5.909 -0.504 -0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -4.423 -0.183 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.193 -1.462 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -2.595 -0.922 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -2.422 -0.411 0.275 1.00 0.00 H new ATOM 764 N VAL A 56 -6.803 -1.693 2.704 1.00 0.00 N ATOM 765 CA VAL A 56 -8.122 -1.209 3.074 1.00 0.00 C ATOM 766 C VAL A 56 -8.037 0.280 3.418 1.00 0.00 C ATOM 767 O VAL A 56 -6.953 0.799 3.679 1.00 0.00 O ATOM 768 CB VAL A 56 -8.689 -2.055 4.216 1.00 0.00 C ATOM 769 CG1 VAL A 56 -9.547 -3.201 3.676 1.00 0.00 C ATOM 770 CG2 VAL A 56 -7.567 -2.586 5.113 1.00 0.00 C ATOM 0 H VAL A 56 -6.066 -1.475 3.374 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.814 -1.310 2.238 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.329 -1.414 4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.938 -3.787 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.377 -2.793 3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.939 -3.841 3.036 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.996 -3.184 5.917 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -6.891 -3.204 4.522 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -7.015 -1.748 5.539 1.00 0.00 H new ATOM 780 N ARG A 57 -9.194 0.923 3.408 1.00 0.00 N ATOM 781 CA ARG A 57 -9.264 2.342 3.717 1.00 0.00 C ATOM 782 C ARG A 57 -9.619 2.548 5.191 1.00 0.00 C ATOM 783 O ARG A 57 -10.517 3.325 5.514 1.00 0.00 O ATOM 784 CB ARG A 57 -10.308 3.043 2.845 1.00 0.00 C ATOM 785 CG ARG A 57 -11.657 2.326 2.918 1.00 0.00 C ATOM 786 CD ARG A 57 -12.812 3.329 2.929 1.00 0.00 C ATOM 787 NE ARG A 57 -13.312 3.541 1.552 1.00 0.00 N ATOM 788 CZ ARG A 57 -14.160 2.706 0.917 1.00 0.00 C ATOM 789 NH1 ARG A 57 -14.613 1.591 1.532 1.00 0.00 N ATOM 790 NH2 ARG A 57 -14.541 2.994 -0.313 1.00 0.00 N ATOM 0 H ARG A 57 -10.091 0.489 3.191 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.285 2.775 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.424 4.077 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.963 3.072 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -11.762 1.654 2.066 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -11.697 1.710 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -13.618 2.961 3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.478 4.276 3.353 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.995 4.371 1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -14.314 1.376 2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -15.254 0.965 1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -14.195 3.838 -0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -15.182 2.373 -0.807 1.00 0.00 H new ATOM 804 N SER A 58 -8.897 1.838 6.045 1.00 0.00 N ATOM 805 CA SER A 58 -9.125 1.934 7.477 1.00 0.00 C ATOM 806 C SER A 58 -9.410 3.387 7.865 1.00 0.00 C ATOM 807 O SER A 58 -8.486 4.171 8.071 1.00 0.00 O ATOM 808 CB SER A 58 -7.925 1.401 8.262 1.00 0.00 C ATOM 809 OG SER A 58 -8.289 0.979 9.574 1.00 0.00 O ATOM 810 OXT SER A 58 -10.562 3.775 7.972 1.00 1.00 O ATOM 0 H SER A 58 -8.154 1.194 5.773 1.00 0.00 H new ATOM 0 HA SER A 58 -9.991 1.321 7.728 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.482 0.564 7.722 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.162 2.177 8.329 1.00 0.00 H new ATOM 0 HG SER A 58 -7.752 0.199 9.828 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 0.763 -6.085 0.107 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -1.520 -5.830 -1.741 1.00 0.00 FE HETATM 819 FE4 F3S A 59 0.124 -3.563 -1.113 1.00 0.00 FE HETATM 820 S1 F3S A 59 0.035 -7.510 -1.546 1.00 0.00 S HETATM 821 S2 F3S A 59 2.199 -4.540 -0.928 1.00 0.00 S HETATM 822 S3 F3S A 59 -1.043 -4.704 0.457 1.00 0.00 S HETATM 823 S4 F3S A 59 -0.500 -4.320 -3.143 1.00 0.00 S