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 : amide:sc= -1.95 K(o=-2.7,f=-6.5!) USER MOD Set 1.2: A 38 SER OG : rot -40:sc= -0.725 USER MOD Single : A 5 ASN : amide:sc= -4.23! C(o=-4.2!,f=-9.7!) USER MOD Single : A 9 MET CE :methyl -148:sc= -0.649 (180deg=-2.4!) USER MOD Single : A 11 CYS SG : rot -84:sc= -1.48! USER MOD Single : A 24 MET CE :methyl 163:sc= -0.15 (180deg=-0.483) USER MOD Single : A 25 ASN : amide:sc= -3.04! C(o=-3!,f=-16!) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= 0.0846 (180deg=0.0268) USER MOD Single : A 49 SER OG : rot 112:sc= 0.253 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.681 6.591 8.090 1.00 0.00 N ATOM 2 CA PRO A 1 -6.353 6.620 6.676 1.00 0.00 C ATOM 3 C PRO A 1 -6.373 5.212 6.078 1.00 0.00 C ATOM 4 O PRO A 1 -6.999 4.309 6.631 1.00 0.00 O ATOM 5 CB PRO A 1 -4.983 7.276 6.603 1.00 0.00 C ATOM 6 CG PRO A 1 -4.394 7.167 7.999 1.00 0.00 C ATOM 7 CD PRO A 1 -5.517 6.784 8.950 1.00 0.00 C ATOM 0 H2 PRO A 1 -7.118 5.697 8.314 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.369 7.318 8.289 1.00 0.00 H new ATOM 0 HA PRO A 1 -7.081 7.179 6.088 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.349 6.775 5.871 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.065 8.318 6.294 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -3.602 6.418 8.022 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -3.946 8.114 8.299 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.277 5.875 9.501 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.695 7.566 9.688 1.00 0.00 H new ATOM 15 N ILE A 2 -5.681 5.069 4.957 1.00 0.00 N ATOM 16 CA ILE A 2 -5.613 3.785 4.279 1.00 0.00 C ATOM 17 C ILE A 2 -5.215 2.703 5.285 1.00 0.00 C ATOM 18 O ILE A 2 -5.010 2.990 6.463 1.00 0.00 O ATOM 19 CB ILE A 2 -4.684 3.870 3.066 1.00 0.00 C ATOM 20 CG1 ILE A 2 -3.223 3.994 3.501 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.104 5.007 2.133 1.00 0.00 C ATOM 22 CD1 ILE A 2 -2.890 5.435 3.896 1.00 0.00 C ATOM 0 H ILE A 2 -5.163 5.820 4.501 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.591 3.509 3.884 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.773 2.942 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.033 3.329 4.343 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.569 3.675 2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.428 5.046 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.121 4.833 1.782 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.063 5.954 2.672 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.845 5.496 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.058 6.094 3.044 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.529 5.742 4.724 1.00 0.00 H new ATOM 34 N GLU A 3 -5.117 1.481 4.781 1.00 0.00 N ATOM 35 CA GLU A 3 -4.747 0.354 5.621 1.00 0.00 C ATOM 36 C GLU A 3 -4.054 -0.725 4.786 1.00 0.00 C ATOM 37 O GLU A 3 -4.240 -0.790 3.572 1.00 0.00 O ATOM 38 CB GLU A 3 -5.970 -0.215 6.345 1.00 0.00 C ATOM 39 CG GLU A 3 -5.582 -0.779 7.714 1.00 0.00 C ATOM 40 CD GLU A 3 -5.430 0.341 8.745 1.00 0.00 C ATOM 41 OE1 GLU A 3 -4.335 0.943 8.772 1.00 0.00 O ATOM 42 OE2 GLU A 3 -6.412 0.570 9.483 1.00 0.00 O ATOM 0 H GLU A 3 -5.287 1.247 3.803 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.047 0.705 6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.720 0.566 6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.423 -1.000 5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.341 -1.486 8.049 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.646 -1.332 7.632 1.00 0.00 H new ATOM 49 N VAL A 4 -3.269 -1.543 5.470 1.00 0.00 N ATOM 50 CA VAL A 4 -2.546 -2.616 4.808 1.00 0.00 C ATOM 51 C VAL A 4 -2.655 -3.892 5.644 1.00 0.00 C ATOM 52 O VAL A 4 -2.901 -4.971 5.108 1.00 0.00 O ATOM 53 CB VAL A 4 -1.099 -2.191 4.550 1.00 0.00 C ATOM 54 CG1 VAL A 4 -0.447 -1.663 5.831 1.00 0.00 C ATOM 55 CG2 VAL A 4 -0.286 -3.343 3.957 1.00 0.00 C ATOM 0 H VAL A 4 -3.117 -1.485 6.477 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.987 -2.828 3.834 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.113 -1.381 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.581 -1.368 5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.005 -0.800 6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.452 -2.445 6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.738 -3.014 3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.284 -4.183 4.652 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.732 -3.655 3.012 1.00 0.00 H new ATOM 65 N ASN A 5 -2.466 -3.727 6.945 1.00 0.00 N ATOM 66 CA ASN A 5 -2.539 -4.851 7.861 1.00 0.00 C ATOM 67 C ASN A 5 -1.197 -5.587 7.868 1.00 0.00 C ATOM 68 O ASN A 5 -0.222 -5.113 7.286 1.00 0.00 O ATOM 69 CB ASN A 5 -3.620 -5.844 7.428 1.00 0.00 C ATOM 70 CG ASN A 5 -4.890 -5.113 6.988 1.00 0.00 C ATOM 71 OD1 ASN A 5 -4.935 -3.898 6.886 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.917 -5.920 6.734 1.00 0.00 N ATOM 0 H ASN A 5 -2.262 -2.830 7.386 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.779 -4.464 8.851 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.247 -6.459 6.609 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.851 -6.518 8.253 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.810 -5.530 6.434 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.811 -6.929 6.840 1.00 0.00 H new ATOM 79 N ASP A 6 -1.191 -6.734 8.532 1.00 0.00 N ATOM 80 CA ASP A 6 0.015 -7.540 8.621 1.00 0.00 C ATOM 81 C ASP A 6 -0.181 -8.833 7.828 1.00 0.00 C ATOM 82 O ASP A 6 0.779 -9.559 7.570 1.00 0.00 O ATOM 83 CB ASP A 6 0.319 -7.917 10.072 1.00 0.00 C ATOM 84 CG ASP A 6 -0.833 -7.691 11.054 1.00 0.00 C ATOM 85 OD1 ASP A 6 -1.792 -8.492 10.997 1.00 0.00 O ATOM 86 OD2 ASP A 6 -0.728 -6.724 11.838 1.00 0.00 O ATOM 0 H ASP A 6 -2.001 -7.124 9.013 1.00 0.00 H new ATOM 0 HA ASP A 6 0.842 -6.955 8.219 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.605 -8.968 10.106 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.181 -7.341 10.408 1.00 0.00 H new ATOM 91 N ASP A 7 -1.430 -9.082 7.462 1.00 0.00 N ATOM 92 CA ASP A 7 -1.764 -10.276 6.704 1.00 0.00 C ATOM 93 C ASP A 7 -1.150 -10.175 5.306 1.00 0.00 C ATOM 94 O ASP A 7 -0.973 -11.185 4.627 1.00 0.00 O ATOM 95 CB ASP A 7 -3.278 -10.422 6.544 1.00 0.00 C ATOM 96 CG ASP A 7 -3.972 -11.209 7.658 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.895 -10.744 8.815 1.00 0.00 O ATOM 98 OD2 ASP A 7 -4.565 -12.258 7.326 1.00 0.00 O ATOM 0 H ASP A 7 -2.223 -8.477 7.676 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.373 -11.138 7.244 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.721 -9.427 6.492 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.482 -10.912 5.592 1.00 0.00 H new ATOM 103 N CYS A 8 -0.841 -8.946 4.918 1.00 0.00 N ATOM 104 CA CYS A 8 -0.251 -8.699 3.613 1.00 0.00 C ATOM 105 C CYS A 8 1.025 -9.536 3.497 1.00 0.00 C ATOM 106 O CYS A 8 1.562 -9.999 4.504 1.00 0.00 O ATOM 107 CB CYS A 8 0.021 -7.210 3.387 1.00 0.00 C ATOM 108 SG CYS A 8 1.555 -6.843 2.455 1.00 0.00 S ATOM 0 H CYS A 8 -0.988 -8.111 5.485 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.952 -8.995 2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.825 -6.777 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.073 -6.713 4.356 1.00 0.00 H new ATOM 113 N MET A 9 1.474 -9.706 2.262 1.00 0.00 N ATOM 114 CA MET A 9 2.677 -10.478 2.003 1.00 0.00 C ATOM 115 C MET A 9 3.887 -9.562 1.811 1.00 0.00 C ATOM 116 O MET A 9 4.572 -9.224 2.775 1.00 0.00 O ATOM 117 CB MET A 9 2.476 -11.329 0.746 1.00 0.00 C ATOM 118 CG MET A 9 1.977 -12.729 1.107 1.00 0.00 C ATOM 119 SD MET A 9 1.193 -13.482 -0.311 1.00 0.00 S ATOM 120 CE MET A 9 -0.118 -12.306 -0.601 1.00 0.00 C ATOM 0 H MET A 9 1.026 -9.322 1.430 1.00 0.00 H new ATOM 0 HA MET A 9 2.865 -11.121 2.863 1.00 0.00 H new ATOM 0 HB2 MET A 9 1.759 -10.843 0.084 1.00 0.00 H new ATOM 0 HB3 MET A 9 3.416 -11.404 0.199 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.811 -13.346 1.442 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.271 -12.670 1.935 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.988 -12.823 -1.006 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.388 -11.823 0.338 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.220 -11.552 -1.312 1.00 0.00 H new ATOM 130 N ALA A 10 4.112 -9.187 0.561 1.00 0.00 N ATOM 131 CA ALA A 10 5.227 -8.316 0.230 1.00 0.00 C ATOM 132 C ALA A 10 5.511 -8.405 -1.270 1.00 0.00 C ATOM 133 O ALA A 10 6.653 -8.611 -1.679 1.00 0.00 O ATOM 134 CB ALA A 10 6.443 -8.699 1.078 1.00 0.00 C ATOM 0 H ALA A 10 3.541 -9.470 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 10 4.984 -7.278 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.280 -8.046 0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.199 -8.590 2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.718 -9.734 0.874 1.00 0.00 H new ATOM 140 N CYS A 11 4.453 -8.245 -2.052 1.00 0.00 N ATOM 141 CA CYS A 11 4.574 -8.305 -3.498 1.00 0.00 C ATOM 142 C CYS A 11 5.272 -7.030 -3.975 1.00 0.00 C ATOM 143 O CYS A 11 6.122 -7.078 -4.863 1.00 0.00 O ATOM 144 CB CYS A 11 3.214 -8.498 -4.172 1.00 0.00 C ATOM 145 SG CYS A 11 1.880 -7.422 -3.531 1.00 0.00 S ATOM 0 H CYS A 11 3.507 -8.074 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 11 5.171 -9.172 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.325 -8.317 -5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.910 -9.538 -4.055 1.00 0.00 H new ATOM 0 HG CYS A 11 1.359 -7.962 -2.470 1.00 0.00 H new ATOM 150 N GLU A 12 4.887 -5.919 -3.364 1.00 0.00 N ATOM 151 CA GLU A 12 5.465 -4.633 -3.715 1.00 0.00 C ATOM 152 C GLU A 12 4.820 -4.092 -4.993 1.00 0.00 C ATOM 153 O GLU A 12 5.352 -3.181 -5.623 1.00 0.00 O ATOM 154 CB GLU A 12 6.983 -4.739 -3.871 1.00 0.00 C ATOM 155 CG GLU A 12 7.643 -3.363 -3.753 1.00 0.00 C ATOM 156 CD GLU A 12 9.143 -3.447 -4.043 1.00 0.00 C ATOM 157 OE1 GLU A 12 9.553 -4.480 -4.617 1.00 0.00 O ATOM 158 OE2 GLU A 12 9.846 -2.479 -3.683 1.00 0.00 O ATOM 0 H GLU A 12 4.182 -5.883 -2.628 1.00 0.00 H new ATOM 0 HA GLU A 12 5.263 -3.933 -2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.385 -5.406 -3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.223 -5.180 -4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.173 -2.669 -4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.485 -2.965 -2.751 1.00 0.00 H new ATOM 165 N ALA A 13 3.681 -4.677 -5.336 1.00 0.00 N ATOM 166 CA ALA A 13 2.958 -4.266 -6.527 1.00 0.00 C ATOM 167 C ALA A 13 2.381 -2.865 -6.310 1.00 0.00 C ATOM 168 O ALA A 13 2.562 -1.979 -7.144 1.00 0.00 O ATOM 169 CB ALA A 13 1.875 -5.298 -6.849 1.00 0.00 C ATOM 0 H ALA A 13 3.242 -5.432 -4.810 1.00 0.00 H new ATOM 0 HA ALA A 13 3.628 -4.218 -7.385 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.333 -4.989 -7.743 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.338 -6.269 -7.023 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.182 -5.371 -6.011 1.00 0.00 H new ATOM 175 N CYS A 14 1.699 -2.709 -5.184 1.00 0.00 N ATOM 176 CA CYS A 14 1.096 -1.431 -4.847 1.00 0.00 C ATOM 177 C CYS A 14 2.213 -0.398 -4.692 1.00 0.00 C ATOM 178 O CYS A 14 2.012 0.785 -4.964 1.00 0.00 O ATOM 179 CB CYS A 14 0.230 -1.530 -3.588 1.00 0.00 C ATOM 180 SG CYS A 14 1.159 -1.829 -2.038 1.00 0.00 S ATOM 0 H CYS A 14 1.551 -3.446 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 14 0.425 -1.120 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.339 -0.606 -3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.492 -2.335 -3.723 1.00 0.00 H new ATOM 185 N VAL A 15 3.365 -0.881 -4.254 1.00 0.00 N ATOM 186 CA VAL A 15 4.515 -0.015 -4.058 1.00 0.00 C ATOM 187 C VAL A 15 5.097 0.368 -5.421 1.00 0.00 C ATOM 188 O VAL A 15 5.593 1.481 -5.598 1.00 0.00 O ATOM 189 CB VAL A 15 5.535 -0.695 -3.143 1.00 0.00 C ATOM 190 CG1 VAL A 15 6.879 0.035 -3.182 1.00 0.00 C ATOM 191 CG2 VAL A 15 5.006 -0.795 -1.712 1.00 0.00 C ATOM 0 H VAL A 15 3.527 -1.862 -4.029 1.00 0.00 H new ATOM 0 HA VAL A 15 4.217 0.907 -3.560 1.00 0.00 H new ATOM 0 HB VAL A 15 5.694 -1.708 -3.513 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.586 -0.469 -2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.266 0.030 -4.201 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.744 1.064 -2.850 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.750 -1.282 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.804 0.205 -1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.086 -1.379 -1.704 1.00 0.00 H new ATOM 201 N GLU A 16 5.017 -0.574 -6.349 1.00 0.00 N ATOM 202 CA GLU A 16 5.529 -0.350 -7.690 1.00 0.00 C ATOM 203 C GLU A 16 4.545 0.498 -8.499 1.00 0.00 C ATOM 204 O GLU A 16 4.918 1.095 -9.508 1.00 0.00 O ATOM 205 CB GLU A 16 5.820 -1.676 -8.395 1.00 0.00 C ATOM 206 CG GLU A 16 7.198 -1.654 -9.059 1.00 0.00 C ATOM 207 CD GLU A 16 7.931 -2.980 -8.845 1.00 0.00 C ATOM 208 OE1 GLU A 16 7.238 -4.020 -8.860 1.00 0.00 O ATOM 209 OE2 GLU A 16 9.167 -2.924 -8.671 1.00 0.00 O ATOM 0 H GLU A 16 4.605 -1.495 -6.198 1.00 0.00 H new ATOM 0 HA GLU A 16 6.470 0.195 -7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.773 -2.493 -7.675 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.054 -1.868 -9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.088 -1.463 -10.127 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.791 -0.836 -8.648 1.00 0.00 H new ATOM 216 N ILE A 17 3.307 0.522 -8.026 1.00 0.00 N ATOM 217 CA ILE A 17 2.267 1.286 -8.693 1.00 0.00 C ATOM 218 C ILE A 17 2.211 2.694 -8.096 1.00 0.00 C ATOM 219 O ILE A 17 2.011 3.671 -8.818 1.00 0.00 O ATOM 220 CB ILE A 17 0.932 0.541 -8.633 1.00 0.00 C ATOM 221 CG1 ILE A 17 0.217 0.588 -9.984 1.00 0.00 C ATOM 222 CG2 ILE A 17 0.056 1.076 -7.500 1.00 0.00 C ATOM 223 CD1 ILE A 17 -0.118 2.029 -10.378 1.00 0.00 C ATOM 0 H ILE A 17 3.001 0.025 -7.189 1.00 0.00 H new ATOM 0 HA ILE A 17 2.497 1.397 -9.753 1.00 0.00 H new ATOM 0 HB ILE A 17 1.135 -0.507 -8.414 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.848 0.135 -10.749 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.698 -0.002 -9.936 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.887 0.529 -7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.572 0.945 -6.549 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.142 2.135 -7.663 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.626 2.034 -11.342 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.769 2.471 -9.623 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.802 2.610 -10.449 1.00 0.00 H new ATOM 235 N CYS A 18 2.394 2.755 -6.785 1.00 0.00 N ATOM 236 CA CYS A 18 2.367 4.026 -6.084 1.00 0.00 C ATOM 237 C CYS A 18 3.326 3.939 -4.894 1.00 0.00 C ATOM 238 O CYS A 18 2.895 3.748 -3.758 1.00 0.00 O ATOM 239 CB CYS A 18 0.949 4.403 -5.649 1.00 0.00 C ATOM 240 SG CYS A 18 0.621 6.202 -5.577 1.00 0.00 S ATOM 0 H CYS A 18 2.562 1.944 -6.190 1.00 0.00 H new ATOM 0 HA CYS A 18 2.693 4.821 -6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.239 3.946 -6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.760 3.974 -4.665 1.00 0.00 H new ATOM 245 N PRO A 19 4.641 4.086 -5.204 1.00 0.00 N ATOM 246 CA PRO A 19 5.664 4.026 -4.174 1.00 0.00 C ATOM 247 C PRO A 19 5.681 5.309 -3.342 1.00 0.00 C ATOM 248 O PRO A 19 6.530 5.476 -2.467 1.00 0.00 O ATOM 249 CB PRO A 19 6.964 3.787 -4.924 1.00 0.00 C ATOM 250 CG PRO A 19 6.693 4.185 -6.366 1.00 0.00 C ATOM 251 CD PRO A 19 5.188 4.313 -6.539 1.00 0.00 C ATOM 0 HA PRO A 19 5.485 3.231 -3.450 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.774 4.381 -4.501 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.267 2.742 -4.858 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.186 5.128 -6.601 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.094 3.437 -7.050 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.915 5.298 -6.916 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.808 3.582 -7.252 1.00 0.00 H new ATOM 259 N ASP A 20 4.732 6.184 -3.644 1.00 0.00 N ATOM 260 CA ASP A 20 4.628 7.449 -2.934 1.00 0.00 C ATOM 261 C ASP A 20 3.563 7.328 -1.842 1.00 0.00 C ATOM 262 O ASP A 20 3.492 8.166 -0.944 1.00 0.00 O ATOM 263 CB ASP A 20 4.211 8.577 -3.879 1.00 0.00 C ATOM 264 CG ASP A 20 4.786 9.953 -3.536 1.00 0.00 C ATOM 265 OD1 ASP A 20 5.059 10.171 -2.336 1.00 0.00 O ATOM 266 OD2 ASP A 20 4.939 10.756 -4.482 1.00 0.00 O ATOM 0 H ASP A 20 4.029 6.042 -4.370 1.00 0.00 H new ATOM 0 HA ASP A 20 5.604 7.679 -2.507 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.517 8.314 -4.892 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.123 8.645 -3.882 1.00 0.00 H new ATOM 271 N VAL A 21 2.760 6.280 -1.955 1.00 0.00 N ATOM 272 CA VAL A 21 1.701 6.039 -0.989 1.00 0.00 C ATOM 273 C VAL A 21 2.009 4.759 -0.211 1.00 0.00 C ATOM 274 O VAL A 21 1.557 4.593 0.921 1.00 0.00 O ATOM 275 CB VAL A 21 0.347 5.999 -1.697 1.00 0.00 C ATOM 276 CG1 VAL A 21 -0.743 5.463 -0.765 1.00 0.00 C ATOM 277 CG2 VAL A 21 -0.029 7.377 -2.245 1.00 0.00 C ATOM 0 H VAL A 21 2.821 5.588 -2.701 1.00 0.00 H new ATOM 0 HA VAL A 21 1.649 6.853 -0.266 1.00 0.00 H new ATOM 0 HB VAL A 21 0.432 5.316 -2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.696 5.445 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.485 4.453 -0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.825 6.109 0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.997 7.319 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.086 8.092 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.728 7.704 -2.958 1.00 0.00 H new ATOM 287 N PHE A 22 2.776 3.887 -0.848 1.00 0.00 N ATOM 288 CA PHE A 22 3.149 2.626 -0.230 1.00 0.00 C ATOM 289 C PHE A 22 4.610 2.282 -0.525 1.00 0.00 C ATOM 290 O PHE A 22 5.005 2.179 -1.686 1.00 0.00 O ATOM 291 CB PHE A 22 2.250 1.547 -0.836 1.00 0.00 C ATOM 292 CG PHE A 22 0.768 1.925 -0.882 1.00 0.00 C ATOM 293 CD1 PHE A 22 0.047 1.993 0.269 1.00 0.00 C ATOM 294 CD2 PHE A 22 0.172 2.192 -2.075 1.00 0.00 C ATOM 295 CE1 PHE A 22 -1.327 2.344 0.226 1.00 0.00 C ATOM 296 CE2 PHE A 22 -1.204 2.544 -2.118 1.00 0.00 C ATOM 297 CZ PHE A 22 -1.925 2.612 -0.965 1.00 0.00 C ATOM 0 H PHE A 22 3.150 4.029 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 22 3.031 2.693 0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.591 1.331 -1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.362 0.629 -0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.520 1.780 1.216 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.744 2.137 -2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.899 2.398 1.141 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.678 2.757 -3.065 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.971 2.879 -0.997 1.00 0.00 H new ATOM 307 N GLU A 23 5.373 2.112 0.545 1.00 0.00 N ATOM 308 CA GLU A 23 6.782 1.782 0.415 1.00 0.00 C ATOM 309 C GLU A 23 7.171 0.710 1.435 1.00 0.00 C ATOM 310 O GLU A 23 6.654 0.692 2.550 1.00 0.00 O ATOM 311 CB GLU A 23 7.654 3.029 0.570 1.00 0.00 C ATOM 312 CG GLU A 23 9.053 2.661 1.070 1.00 0.00 C ATOM 313 CD GLU A 23 10.003 3.856 0.971 1.00 0.00 C ATOM 314 OE1 GLU A 23 10.543 4.060 -0.138 1.00 0.00 O ATOM 315 OE2 GLU A 23 10.167 4.539 2.005 1.00 0.00 O ATOM 0 H GLU A 23 5.042 2.197 1.506 1.00 0.00 H new ATOM 0 HA GLU A 23 6.952 1.383 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.730 3.545 -0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.184 3.721 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.996 2.322 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.446 1.830 0.484 1.00 0.00 H new ATOM 322 N MET A 24 8.081 -0.158 1.016 1.00 0.00 N ATOM 323 CA MET A 24 8.546 -1.230 1.879 1.00 0.00 C ATOM 324 C MET A 24 9.078 -0.677 3.202 1.00 0.00 C ATOM 325 O MET A 24 9.579 0.445 3.254 1.00 0.00 O ATOM 326 CB MET A 24 9.654 -2.011 1.170 1.00 0.00 C ATOM 327 CG MET A 24 9.459 -1.987 -0.347 1.00 0.00 C ATOM 328 SD MET A 24 10.185 -3.443 -1.080 1.00 0.00 S ATOM 329 CE MET A 24 8.964 -4.662 -0.624 1.00 0.00 C ATOM 0 H MET A 24 8.508 -0.140 0.090 1.00 0.00 H new ATOM 0 HA MET A 24 7.705 -1.889 2.094 1.00 0.00 H new ATOM 0 HB2 MET A 24 10.624 -1.582 1.422 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.660 -3.042 1.523 1.00 0.00 H new ATOM 0 HG2 MET A 24 8.396 -1.942 -0.584 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.918 -1.092 -0.767 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.091 -5.552 -1.240 1.00 0.00 H new ATOM 0 HE2 MET A 24 9.089 -4.927 0.426 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.966 -4.253 -0.779 1.00 0.00 H new ATOM 339 N ASN A 25 8.950 -1.490 4.241 1.00 0.00 N ATOM 340 CA ASN A 25 9.411 -1.096 5.561 1.00 0.00 C ATOM 341 C ASN A 25 10.937 -0.996 5.555 1.00 0.00 C ATOM 342 O ASN A 25 11.546 -0.796 4.504 1.00 0.00 O ATOM 343 CB ASN A 25 9.010 -2.130 6.615 1.00 0.00 C ATOM 344 CG ASN A 25 9.870 -3.390 6.504 1.00 0.00 C ATOM 345 OD1 ASN A 25 10.115 -3.912 5.429 1.00 0.00 O ATOM 346 ND2 ASN A 25 10.313 -3.847 7.672 1.00 0.00 N ATOM 0 H ASN A 25 8.533 -2.420 4.195 1.00 0.00 H new ATOM 0 HA ASN A 25 8.955 -0.136 5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.117 -1.699 7.611 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.959 -2.391 6.492 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.896 -4.683 7.704 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.070 -3.361 8.535 1.00 0.00 H new ATOM 353 N GLU A 26 11.514 -1.140 6.739 1.00 0.00 N ATOM 354 CA GLU A 26 12.957 -1.068 6.883 1.00 0.00 C ATOM 355 C GLU A 26 13.617 -2.292 6.243 1.00 0.00 C ATOM 356 O GLU A 26 14.511 -2.155 5.411 1.00 0.00 O ATOM 357 CB GLU A 26 13.356 -0.936 8.354 1.00 0.00 C ATOM 358 CG GLU A 26 14.462 0.106 8.532 1.00 0.00 C ATOM 359 CD GLU A 26 15.626 -0.463 9.344 1.00 0.00 C ATOM 360 OE1 GLU A 26 16.280 -1.394 8.824 1.00 0.00 O ATOM 361 OE2 GLU A 26 15.838 0.044 10.467 1.00 0.00 O ATOM 0 H GLU A 26 11.007 -1.306 7.608 1.00 0.00 H new ATOM 0 HA GLU A 26 13.310 -0.177 6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.486 -0.652 8.946 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.697 -1.901 8.730 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.820 0.432 7.555 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.060 0.986 9.034 1.00 0.00 H new ATOM 368 N GLU A 27 13.148 -3.460 6.657 1.00 0.00 N ATOM 369 CA GLU A 27 13.680 -4.708 6.135 1.00 0.00 C ATOM 370 C GLU A 27 13.184 -4.939 4.707 1.00 0.00 C ATOM 371 O GLU A 27 13.597 -5.895 4.050 1.00 0.00 O ATOM 372 CB GLU A 27 13.311 -5.883 7.042 1.00 0.00 C ATOM 373 CG GLU A 27 13.806 -5.651 8.470 1.00 0.00 C ATOM 374 CD GLU A 27 14.963 -6.593 8.810 1.00 0.00 C ATOM 375 OE1 GLU A 27 15.711 -6.935 7.871 1.00 0.00 O ATOM 376 OE2 GLU A 27 15.071 -6.950 10.003 1.00 0.00 O ATOM 0 H GLU A 27 12.406 -3.569 7.348 1.00 0.00 H new ATOM 0 HA GLU A 27 14.767 -4.637 6.114 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.229 -6.018 7.046 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.745 -6.802 6.648 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.130 -4.616 8.583 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.987 -5.807 9.172 1.00 0.00 H new ATOM 383 N GLY A 28 12.305 -4.051 4.268 1.00 0.00 N ATOM 384 CA GLY A 28 11.748 -4.147 2.930 1.00 0.00 C ATOM 385 C GLY A 28 10.982 -5.458 2.747 1.00 0.00 C ATOM 386 O GLY A 28 10.974 -6.031 1.658 1.00 0.00 O ATOM 0 H GLY A 28 11.964 -3.261 4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.081 -3.304 2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.549 -4.084 2.194 1.00 0.00 H new ATOM 390 N ASP A 29 10.355 -5.895 3.829 1.00 0.00 N ATOM 391 CA ASP A 29 9.587 -7.128 3.803 1.00 0.00 C ATOM 392 C ASP A 29 8.145 -6.834 4.220 1.00 0.00 C ATOM 393 O ASP A 29 7.301 -7.730 4.222 1.00 0.00 O ATOM 394 CB ASP A 29 10.162 -8.156 4.780 1.00 0.00 C ATOM 395 CG ASP A 29 10.495 -9.517 4.165 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.796 -9.889 3.198 1.00 0.00 O ATOM 397 OD2 ASP A 29 11.442 -10.154 4.675 1.00 0.00 O ATOM 0 H ASP A 29 10.363 -5.417 4.730 1.00 0.00 H new ATOM 0 HA ASP A 29 9.629 -7.530 2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.067 -7.744 5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.447 -8.305 5.589 1.00 0.00 H new ATOM 402 N LYS A 30 7.906 -5.578 4.563 1.00 0.00 N ATOM 403 CA LYS A 30 6.580 -5.155 4.982 1.00 0.00 C ATOM 404 C LYS A 30 6.206 -3.865 4.249 1.00 0.00 C ATOM 405 O LYS A 30 6.910 -2.861 4.355 1.00 0.00 O ATOM 406 CB LYS A 30 6.510 -5.040 6.505 1.00 0.00 C ATOM 407 CG LYS A 30 5.173 -4.441 6.949 1.00 0.00 C ATOM 408 CD LYS A 30 4.259 -5.516 7.536 1.00 0.00 C ATOM 409 CE LYS A 30 2.798 -5.061 7.523 1.00 0.00 C ATOM 410 NZ LYS A 30 2.325 -4.797 8.900 1.00 0.00 N ATOM 0 H LYS A 30 8.608 -4.838 4.560 1.00 0.00 H new ATOM 0 HA LYS A 30 5.837 -5.904 4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.638 -6.025 6.954 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.329 -4.417 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.348 -3.662 7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.683 -3.966 6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.362 -6.438 6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.565 -5.740 8.558 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.697 -4.160 6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.177 -5.827 7.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.285 -4.806 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.689 -5.532 9.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.668 -3.866 9.212 1.00 0.00 H new ATOM 423 N ALA A 31 5.100 -3.932 3.523 1.00 0.00 N ATOM 424 CA ALA A 31 4.624 -2.781 2.774 1.00 0.00 C ATOM 425 C ALA A 31 4.025 -1.760 3.742 1.00 0.00 C ATOM 426 O ALA A 31 2.890 -1.917 4.191 1.00 0.00 O ATOM 427 CB ALA A 31 3.619 -3.241 1.716 1.00 0.00 C ATOM 0 H ALA A 31 4.519 -4.766 3.437 1.00 0.00 H new ATOM 0 HA ALA A 31 5.448 -2.295 2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.262 -2.378 1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.102 -3.942 1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.776 -3.731 2.203 1.00 0.00 H new ATOM 433 N VAL A 32 4.814 -0.737 4.036 1.00 0.00 N ATOM 434 CA VAL A 32 4.375 0.310 4.944 1.00 0.00 C ATOM 435 C VAL A 32 3.726 1.438 4.138 1.00 0.00 C ATOM 436 O VAL A 32 3.865 1.492 2.917 1.00 0.00 O ATOM 437 CB VAL A 32 5.551 0.786 5.800 1.00 0.00 C ATOM 438 CG1 VAL A 32 5.161 2.010 6.632 1.00 0.00 C ATOM 439 CG2 VAL A 32 6.071 -0.341 6.693 1.00 0.00 C ATOM 0 H VAL A 32 5.754 -0.611 3.662 1.00 0.00 H new ATOM 0 HA VAL A 32 3.622 -0.072 5.633 1.00 0.00 H new ATOM 0 HB VAL A 32 6.358 1.079 5.129 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.014 2.329 7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.861 2.821 5.968 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.331 1.753 7.290 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.906 0.024 7.291 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.273 -0.679 7.354 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.405 -1.172 6.072 1.00 0.00 H new ATOM 449 N VAL A 33 3.031 2.309 4.854 1.00 0.00 N ATOM 450 CA VAL A 33 2.360 3.431 4.221 1.00 0.00 C ATOM 451 C VAL A 33 3.240 4.677 4.337 1.00 0.00 C ATOM 452 O VAL A 33 3.924 4.868 5.342 1.00 0.00 O ATOM 453 CB VAL A 33 0.970 3.622 4.833 1.00 0.00 C ATOM 454 CG1 VAL A 33 0.226 4.774 4.154 1.00 0.00 C ATOM 455 CG2 VAL A 33 0.158 2.328 4.763 1.00 0.00 C ATOM 0 H VAL A 33 2.918 2.260 5.867 1.00 0.00 H new ATOM 0 HA VAL A 33 2.210 3.237 3.159 1.00 0.00 H new ATOM 0 HB VAL A 33 1.099 3.880 5.884 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.759 4.889 4.607 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.793 5.697 4.279 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.113 4.558 3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.825 2.491 5.204 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.043 2.027 3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.677 1.543 5.313 1.00 0.00 H new ATOM 465 N ILE A 34 3.195 5.493 3.295 1.00 0.00 N ATOM 466 CA ILE A 34 3.981 6.715 3.266 1.00 0.00 C ATOM 467 C ILE A 34 3.039 7.921 3.228 1.00 0.00 C ATOM 468 O ILE A 34 3.365 8.984 3.754 1.00 0.00 O ATOM 469 CB ILE A 34 4.983 6.681 2.112 1.00 0.00 C ATOM 470 CG1 ILE A 34 4.959 5.326 1.404 1.00 0.00 C ATOM 471 CG2 ILE A 34 6.387 7.050 2.594 1.00 0.00 C ATOM 472 CD1 ILE A 34 5.833 5.346 0.148 1.00 0.00 C ATOM 0 H ILE A 34 2.626 5.332 2.464 1.00 0.00 H new ATOM 0 HA ILE A 34 4.579 6.805 4.173 1.00 0.00 H new ATOM 0 HB ILE A 34 4.685 7.432 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.312 4.550 2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.934 5.071 1.134 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.080 7.018 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.374 8.055 3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.708 6.340 3.356 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.797 4.370 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.463 6.106 -0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.862 5.577 0.424 1.00 0.00 H new ATOM 484 N ASN A 35 1.890 7.714 2.602 1.00 0.00 N ATOM 485 CA ASN A 35 0.898 8.770 2.489 1.00 0.00 C ATOM 486 C ASN A 35 -0.383 8.340 3.204 1.00 0.00 C ATOM 487 O ASN A 35 -1.343 7.915 2.565 1.00 0.00 O ATOM 488 CB ASN A 35 0.552 9.045 1.024 1.00 0.00 C ATOM 489 CG ASN A 35 0.171 10.513 0.816 1.00 0.00 C ATOM 490 OD1 ASN A 35 -0.758 11.030 1.413 1.00 0.00 O ATOM 491 ND2 ASN A 35 0.940 11.152 -0.060 1.00 0.00 N ATOM 0 H ASN A 35 1.624 6.830 2.168 1.00 0.00 H new ATOM 0 HA ASN A 35 1.314 9.672 2.938 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.404 8.794 0.392 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.274 8.404 0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.768 12.136 -0.267 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.702 10.659 -0.525 1.00 0.00 H new ATOM 498 N PRO A 36 -0.356 8.469 4.558 1.00 0.00 N ATOM 499 CA PRO A 36 -1.504 8.100 5.368 1.00 0.00 C ATOM 500 C PRO A 36 -2.614 9.146 5.256 1.00 0.00 C ATOM 501 O PRO A 36 -3.283 9.454 6.241 1.00 0.00 O ATOM 502 CB PRO A 36 -0.960 7.960 6.781 1.00 0.00 C ATOM 503 CG PRO A 36 0.365 8.705 6.793 1.00 0.00 C ATOM 504 CD PRO A 36 0.764 8.970 5.350 1.00 0.00 C ATOM 0 HA PRO A 36 -1.968 7.170 5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.652 8.382 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.821 6.911 7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.271 9.642 7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.130 8.115 7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.930 10.033 5.174 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.691 8.456 5.095 1.00 0.00 H new ATOM 512 N ASP A 37 -2.776 9.663 4.047 1.00 0.00 N ATOM 513 CA ASP A 37 -3.795 10.668 3.794 1.00 0.00 C ATOM 514 C ASP A 37 -3.627 11.209 2.373 1.00 0.00 C ATOM 515 O ASP A 37 -3.713 12.416 2.151 1.00 0.00 O ATOM 516 CB ASP A 37 -3.664 11.842 4.766 1.00 0.00 C ATOM 517 CG ASP A 37 -4.672 12.972 4.554 1.00 0.00 C ATOM 518 OD1 ASP A 37 -5.824 12.646 4.196 1.00 0.00 O ATOM 519 OD2 ASP A 37 -4.268 14.139 4.754 1.00 0.00 O ATOM 0 H ASP A 37 -2.219 9.405 3.232 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.771 10.200 3.924 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.771 11.466 5.783 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.658 12.253 4.683 1.00 0.00 H new ATOM 524 N SER A 38 -3.391 10.292 1.448 1.00 0.00 N ATOM 525 CA SER A 38 -3.210 10.663 0.054 1.00 0.00 C ATOM 526 C SER A 38 -4.514 11.231 -0.510 1.00 0.00 C ATOM 527 O SER A 38 -5.417 11.588 0.246 1.00 0.00 O ATOM 528 CB SER A 38 -2.749 9.465 -0.780 1.00 0.00 C ATOM 529 OG SER A 38 -1.636 9.788 -1.609 1.00 0.00 O ATOM 0 H SER A 38 -3.321 9.292 1.636 1.00 0.00 H new ATOM 0 HA SER A 38 -2.435 11.428 0.002 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.480 8.643 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.574 9.116 -1.401 1.00 0.00 H new ATOM 0 HG SER A 38 -1.758 10.684 -1.987 1.00 0.00 H new ATOM 535 N ASP A 39 -4.571 11.297 -1.832 1.00 0.00 N ATOM 536 CA ASP A 39 -5.750 11.816 -2.504 1.00 0.00 C ATOM 537 C ASP A 39 -5.619 11.576 -4.009 1.00 0.00 C ATOM 538 O ASP A 39 -6.088 12.381 -4.813 1.00 0.00 O ATOM 539 CB ASP A 39 -5.896 13.322 -2.276 1.00 0.00 C ATOM 540 CG ASP A 39 -7.221 13.922 -2.752 1.00 0.00 C ATOM 541 OD1 ASP A 39 -8.263 13.293 -2.468 1.00 0.00 O ATOM 542 OD2 ASP A 39 -7.161 14.997 -3.387 1.00 0.00 O ATOM 0 H ASP A 39 -3.820 11.000 -2.455 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.623 11.304 -2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.784 13.526 -1.211 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.079 13.833 -2.786 1.00 0.00 H new ATOM 547 N LEU A 40 -4.979 10.466 -4.347 1.00 0.00 N ATOM 548 CA LEU A 40 -4.781 10.110 -5.741 1.00 0.00 C ATOM 549 C LEU A 40 -5.588 8.851 -6.062 1.00 0.00 C ATOM 550 O LEU A 40 -6.329 8.352 -5.216 1.00 0.00 O ATOM 551 CB LEU A 40 -3.289 9.981 -6.054 1.00 0.00 C ATOM 552 CG LEU A 40 -2.383 9.628 -4.872 1.00 0.00 C ATOM 553 CD1 LEU A 40 -2.673 8.215 -4.362 1.00 0.00 C ATOM 554 CD2 LEU A 40 -0.910 9.815 -5.235 1.00 0.00 C ATOM 0 H LEU A 40 -4.591 9.801 -3.678 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.153 10.901 -6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.164 9.218 -6.822 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.945 10.923 -6.481 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.603 10.316 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.016 7.989 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.712 8.151 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.499 7.496 -5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.288 9.557 -4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.657 9.167 -6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.733 10.854 -5.512 1.00 0.00 H new ATOM 566 N ASP A 41 -5.417 8.373 -7.286 1.00 0.00 N ATOM 567 CA ASP A 41 -6.121 7.181 -7.728 1.00 0.00 C ATOM 568 C ASP A 41 -5.191 5.971 -7.612 1.00 0.00 C ATOM 569 O ASP A 41 -5.649 4.830 -7.607 1.00 0.00 O ATOM 570 CB ASP A 41 -6.551 7.307 -9.191 1.00 0.00 C ATOM 571 CG ASP A 41 -7.607 6.297 -9.644 1.00 0.00 C ATOM 572 OD1 ASP A 41 -7.224 5.123 -9.836 1.00 0.00 O ATOM 573 OD2 ASP A 41 -8.773 6.722 -9.789 1.00 0.00 O ATOM 0 H ASP A 41 -4.802 8.789 -7.985 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.004 7.059 -7.101 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.938 8.313 -9.355 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.670 7.197 -9.824 1.00 0.00 H new ATOM 578 N CYS A 42 -3.903 6.264 -7.519 1.00 0.00 N ATOM 579 CA CYS A 42 -2.904 5.215 -7.402 1.00 0.00 C ATOM 580 C CYS A 42 -3.424 4.164 -6.419 1.00 0.00 C ATOM 581 O CYS A 42 -3.105 2.983 -6.541 1.00 0.00 O ATOM 582 CB CYS A 42 -1.544 5.772 -6.975 1.00 0.00 C ATOM 583 SG CYS A 42 -1.213 5.693 -5.178 1.00 0.00 S ATOM 0 H CYS A 42 -3.528 7.212 -7.522 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.743 4.753 -8.376 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.762 5.223 -7.499 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.475 6.811 -7.298 1.00 0.00 H new ATOM 588 N VAL A 43 -4.216 4.633 -5.466 1.00 0.00 N ATOM 589 CA VAL A 43 -4.784 3.748 -4.463 1.00 0.00 C ATOM 590 C VAL A 43 -5.689 2.722 -5.146 1.00 0.00 C ATOM 591 O VAL A 43 -5.546 1.520 -4.928 1.00 0.00 O ATOM 592 CB VAL A 43 -5.510 4.568 -3.394 1.00 0.00 C ATOM 593 CG1 VAL A 43 -5.941 3.683 -2.223 1.00 0.00 C ATOM 594 CG2 VAL A 43 -4.642 5.732 -2.911 1.00 0.00 C ATOM 0 H VAL A 43 -4.478 5.614 -5.367 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.996 3.195 -3.952 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.409 4.986 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.454 4.290 -1.478 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.614 2.905 -2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.062 3.222 -1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.182 6.298 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.717 5.344 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.408 6.385 -3.752 1.00 0.00 H new ATOM 604 N GLU A 44 -6.601 3.234 -5.960 1.00 0.00 N ATOM 605 CA GLU A 44 -7.529 2.376 -6.677 1.00 0.00 C ATOM 606 C GLU A 44 -6.765 1.336 -7.498 1.00 0.00 C ATOM 607 O GLU A 44 -7.137 0.163 -7.522 1.00 0.00 O ATOM 608 CB GLU A 44 -8.461 3.201 -7.567 1.00 0.00 C ATOM 609 CG GLU A 44 -9.810 3.431 -6.885 1.00 0.00 C ATOM 610 CD GLU A 44 -10.841 3.976 -7.877 1.00 0.00 C ATOM 611 OE1 GLU A 44 -11.396 3.149 -8.630 1.00 0.00 O ATOM 612 OE2 GLU A 44 -11.050 5.208 -7.857 1.00 0.00 O ATOM 0 H GLU A 44 -6.717 4.232 -6.139 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.146 1.851 -5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.997 4.160 -7.795 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.612 2.687 -8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.170 2.495 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.689 4.132 -6.059 1.00 0.00 H new ATOM 619 N GLU A 45 -5.711 1.802 -8.151 1.00 0.00 N ATOM 620 CA GLU A 45 -4.891 0.926 -8.971 1.00 0.00 C ATOM 621 C GLU A 45 -3.870 0.188 -8.103 1.00 0.00 C ATOM 622 O GLU A 45 -3.075 -0.602 -8.610 1.00 0.00 O ATOM 623 CB GLU A 45 -4.197 1.711 -10.086 1.00 0.00 C ATOM 624 CG GLU A 45 -3.307 2.813 -9.509 1.00 0.00 C ATOM 625 CD GLU A 45 -2.854 3.782 -10.604 1.00 0.00 C ATOM 626 OE1 GLU A 45 -3.544 3.824 -11.645 1.00 0.00 O ATOM 627 OE2 GLU A 45 -1.829 4.459 -10.374 1.00 0.00 O ATOM 0 H GLU A 45 -5.406 2.775 -8.129 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.540 0.187 -9.441 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.596 1.034 -10.693 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.945 2.151 -10.746 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.851 3.359 -8.738 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.435 2.368 -9.029 1.00 0.00 H new ATOM 634 N ALA A 46 -3.926 0.471 -6.810 1.00 0.00 N ATOM 635 CA ALA A 46 -3.017 -0.156 -5.866 1.00 0.00 C ATOM 636 C ALA A 46 -3.760 -1.252 -5.100 1.00 0.00 C ATOM 637 O ALA A 46 -3.137 -2.146 -4.529 1.00 0.00 O ATOM 638 CB ALA A 46 -2.430 0.909 -4.937 1.00 0.00 C ATOM 0 H ALA A 46 -4.587 1.127 -6.394 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.185 -0.626 -6.390 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.748 0.438 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.887 1.648 -5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.236 1.401 -4.392 1.00 0.00 H new ATOM 644 N ILE A 47 -5.080 -1.147 -5.112 1.00 0.00 N ATOM 645 CA ILE A 47 -5.914 -2.119 -4.426 1.00 0.00 C ATOM 646 C ILE A 47 -6.401 -3.167 -5.430 1.00 0.00 C ATOM 647 O ILE A 47 -6.452 -4.355 -5.117 1.00 0.00 O ATOM 648 CB ILE A 47 -7.046 -1.416 -3.672 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.585 -0.971 -2.283 1.00 0.00 C ATOM 650 CG2 ILE A 47 -8.293 -2.301 -3.607 1.00 0.00 C ATOM 651 CD1 ILE A 47 -6.699 0.547 -2.128 1.00 0.00 C ATOM 0 H ILE A 47 -5.593 -0.404 -5.586 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.337 -2.648 -3.668 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.318 -0.516 -4.224 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -7.188 -1.464 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.552 -1.280 -2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -9.082 -1.779 -3.066 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.633 -2.525 -4.618 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -8.053 -3.230 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.365 0.837 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.076 1.037 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.737 0.850 -2.265 1.00 0.00 H new ATOM 663 N ASP A 48 -6.747 -2.688 -6.615 1.00 0.00 N ATOM 664 CA ASP A 48 -7.228 -3.567 -7.666 1.00 0.00 C ATOM 665 C ASP A 48 -6.099 -4.508 -8.094 1.00 0.00 C ATOM 666 O ASP A 48 -6.351 -5.647 -8.487 1.00 0.00 O ATOM 667 CB ASP A 48 -7.667 -2.769 -8.895 1.00 0.00 C ATOM 668 CG ASP A 48 -9.074 -3.089 -9.406 1.00 0.00 C ATOM 669 OD1 ASP A 48 -9.219 -4.162 -10.031 1.00 0.00 O ATOM 670 OD2 ASP A 48 -9.971 -2.255 -9.159 1.00 0.00 O ATOM 0 H ASP A 48 -6.704 -1.702 -6.871 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.079 -4.125 -7.275 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.616 -1.707 -8.657 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.955 -2.949 -9.700 1.00 0.00 H new ATOM 675 N SER A 49 -4.880 -3.999 -8.003 1.00 0.00 N ATOM 676 CA SER A 49 -3.713 -4.780 -8.375 1.00 0.00 C ATOM 677 C SER A 49 -3.300 -5.688 -7.216 1.00 0.00 C ATOM 678 O SER A 49 -2.423 -6.537 -7.369 1.00 0.00 O ATOM 679 CB SER A 49 -2.549 -3.872 -8.778 1.00 0.00 C ATOM 680 OG SER A 49 -2.774 -3.243 -10.037 1.00 0.00 O ATOM 0 H SER A 49 -4.675 -3.055 -7.677 1.00 0.00 H new ATOM 0 HA SER A 49 -3.974 -5.396 -9.236 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.402 -3.110 -8.013 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.631 -4.458 -8.824 1.00 0.00 H new ATOM 0 HG SER A 49 -2.906 -2.281 -9.903 1.00 0.00 H new ATOM 686 N CYS A 50 -3.951 -5.480 -6.080 1.00 0.00 N ATOM 687 CA CYS A 50 -3.663 -6.270 -4.896 1.00 0.00 C ATOM 688 C CYS A 50 -4.544 -7.519 -4.926 1.00 0.00 C ATOM 689 O CYS A 50 -5.765 -7.426 -4.805 1.00 0.00 O ATOM 690 CB CYS A 50 -3.864 -5.460 -3.613 1.00 0.00 C ATOM 691 SG CYS A 50 -3.546 -6.384 -2.064 1.00 0.00 S ATOM 0 H CYS A 50 -4.677 -4.775 -5.955 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.614 -6.567 -4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.207 -4.591 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.888 -5.086 -3.593 1.00 0.00 H new ATOM 696 N PRO A 51 -3.875 -8.691 -5.091 1.00 0.00 N ATOM 697 CA PRO A 51 -4.583 -9.959 -5.138 1.00 0.00 C ATOM 698 C PRO A 51 -5.047 -10.380 -3.741 1.00 0.00 C ATOM 699 O PRO A 51 -6.090 -11.014 -3.594 1.00 0.00 O ATOM 700 CB PRO A 51 -3.599 -10.938 -5.757 1.00 0.00 C ATOM 701 CG PRO A 51 -2.228 -10.301 -5.607 1.00 0.00 C ATOM 702 CD PRO A 51 -2.429 -8.841 -5.236 1.00 0.00 C ATOM 0 HA PRO A 51 -5.497 -9.908 -5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -3.639 -11.903 -5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.834 -11.117 -6.806 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.651 -10.814 -4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.665 -10.384 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.910 -8.593 -4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.038 -8.179 -6.008 1.00 0.00 H new ATOM 710 N ALA A 52 -4.247 -10.011 -2.751 1.00 0.00 N ATOM 711 CA ALA A 52 -4.562 -10.343 -1.372 1.00 0.00 C ATOM 712 C ALA A 52 -5.507 -9.284 -0.800 1.00 0.00 C ATOM 713 O ALA A 52 -6.011 -9.432 0.312 1.00 0.00 O ATOM 714 CB ALA A 52 -3.266 -10.464 -0.567 1.00 0.00 C ATOM 0 H ALA A 52 -3.382 -9.486 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.072 -11.305 -1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.502 -10.713 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.643 -11.249 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.728 -9.516 -0.598 1.00 0.00 H new ATOM 720 N GLU A 53 -5.718 -8.239 -1.587 1.00 0.00 N ATOM 721 CA GLU A 53 -6.594 -7.156 -1.172 1.00 0.00 C ATOM 722 C GLU A 53 -6.489 -6.937 0.338 1.00 0.00 C ATOM 723 O GLU A 53 -7.502 -6.797 1.021 1.00 0.00 O ATOM 724 CB GLU A 53 -8.040 -7.431 -1.588 1.00 0.00 C ATOM 725 CG GLU A 53 -8.314 -6.910 -3.000 1.00 0.00 C ATOM 726 CD GLU A 53 -9.357 -5.790 -2.979 1.00 0.00 C ATOM 727 OE1 GLU A 53 -9.255 -4.937 -2.071 1.00 0.00 O ATOM 728 OE2 GLU A 53 -10.231 -5.812 -3.873 1.00 0.00 O ATOM 0 H GLU A 53 -5.298 -8.119 -2.509 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.274 -6.243 -1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.236 -8.502 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.722 -6.956 -0.883 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.388 -6.541 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.665 -7.727 -3.631 1.00 0.00 H new ATOM 735 N ALA A 54 -5.254 -6.912 0.816 1.00 0.00 N ATOM 736 CA ALA A 54 -5.003 -6.712 2.233 1.00 0.00 C ATOM 737 C ALA A 54 -5.093 -5.219 2.557 1.00 0.00 C ATOM 738 O ALA A 54 -5.315 -4.842 3.707 1.00 0.00 O ATOM 739 CB ALA A 54 -3.642 -7.308 2.601 1.00 0.00 C ATOM 0 H ALA A 54 -4.415 -7.027 0.247 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.755 -7.225 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.454 -7.158 3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.640 -8.375 2.380 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.861 -6.816 2.022 1.00 0.00 H new ATOM 745 N ILE A 55 -4.915 -4.411 1.523 1.00 0.00 N ATOM 746 CA ILE A 55 -4.975 -2.967 1.683 1.00 0.00 C ATOM 747 C ILE A 55 -6.420 -2.498 1.509 1.00 0.00 C ATOM 748 O ILE A 55 -7.135 -2.987 0.637 1.00 0.00 O ATOM 749 CB ILE A 55 -3.988 -2.283 0.734 1.00 0.00 C ATOM 750 CG1 ILE A 55 -2.598 -2.185 1.367 1.00 0.00 C ATOM 751 CG2 ILE A 55 -4.512 -0.916 0.291 1.00 0.00 C ATOM 752 CD1 ILE A 55 -1.566 -1.690 0.351 1.00 0.00 C ATOM 0 H ILE A 55 -4.729 -4.728 0.571 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.666 -2.682 2.689 1.00 0.00 H new ATOM 0 HB ILE A 55 -3.893 -2.898 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -2.630 -1.506 2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.299 -3.161 1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -3.792 -0.451 -0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -5.464 -1.041 -0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -4.654 -0.280 1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -0.587 -1.629 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.519 -2.384 -0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -1.855 -0.703 -0.010 1.00 0.00 H new ATOM 764 N VAL A 56 -6.808 -1.554 2.356 1.00 0.00 N ATOM 765 CA VAL A 56 -8.155 -1.013 2.307 1.00 0.00 C ATOM 766 C VAL A 56 -8.105 0.492 2.576 1.00 0.00 C ATOM 767 O VAL A 56 -7.029 1.059 2.758 1.00 0.00 O ATOM 768 CB VAL A 56 -9.057 -1.766 3.287 1.00 0.00 C ATOM 769 CG1 VAL A 56 -9.424 -3.149 2.743 1.00 0.00 C ATOM 770 CG2 VAL A 56 -8.399 -1.876 4.664 1.00 0.00 C ATOM 0 H VAL A 56 -6.212 -1.151 3.079 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.587 -1.152 1.316 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.979 -1.195 3.400 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -10.065 -3.663 3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.952 -3.039 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.516 -3.731 2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.061 -2.415 5.342 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.455 -2.414 4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.212 -0.877 5.059 1.00 0.00 H new ATOM 780 N ARG A 57 -9.284 1.098 2.592 1.00 0.00 N ATOM 781 CA ARG A 57 -9.389 2.526 2.836 1.00 0.00 C ATOM 782 C ARG A 57 -10.205 2.790 4.103 1.00 0.00 C ATOM 783 O ARG A 57 -11.106 3.627 4.102 1.00 0.00 O ATOM 784 CB ARG A 57 -10.049 3.239 1.655 1.00 0.00 C ATOM 785 CG ARG A 57 -10.212 4.734 1.938 1.00 0.00 C ATOM 786 CD ARG A 57 -9.457 5.573 0.903 1.00 0.00 C ATOM 787 NE ARG A 57 -10.119 6.887 0.740 1.00 0.00 N ATOM 788 CZ ARG A 57 -9.958 7.926 1.586 1.00 0.00 C ATOM 789 NH1 ARG A 57 -9.155 7.814 2.665 1.00 0.00 N ATOM 790 NH2 ARG A 57 -10.598 9.054 1.341 1.00 0.00 N ATOM 0 H ARG A 57 -10.175 0.625 2.440 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.379 2.916 2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.446 3.099 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -11.024 2.794 1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -11.270 4.997 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -9.840 4.961 2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.424 5.713 1.220 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.429 5.049 -0.052 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.736 7.015 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.664 6.939 2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.039 8.605 3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.203 9.130 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.488 9.850 1.970 1.00 0.00 H new ATOM 804 N SER A 58 -9.860 2.060 5.153 1.00 0.00 N ATOM 805 CA SER A 58 -10.549 2.205 6.424 1.00 0.00 C ATOM 806 C SER A 58 -10.901 3.675 6.664 1.00 0.00 C ATOM 807 O SER A 58 -10.269 4.342 7.484 1.00 0.00 O ATOM 808 CB SER A 58 -9.698 1.668 7.578 1.00 0.00 C ATOM 809 OG SER A 58 -10.487 0.991 8.552 1.00 0.00 O ATOM 810 OXT SER A 58 -11.813 4.193 6.041 1.00 1.00 O ATOM 0 H SER A 58 -9.112 1.366 5.150 1.00 0.00 H new ATOM 0 HA SER A 58 -11.467 1.620 6.383 1.00 0.00 H new ATOM 0 HB2 SER A 58 -8.943 0.987 7.185 1.00 0.00 H new ATOM 0 HB3 SER A 58 -9.167 2.494 8.052 1.00 0.00 H new ATOM 0 HG SER A 58 -9.908 0.662 9.271 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 0.869 -6.228 0.349 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -1.315 -6.069 -1.602 1.00 0.00 FE HETATM 819 FE4 F3S A 59 0.689 -4.000 -1.444 1.00 0.00 FE HETATM 820 S1 F3S A 59 -0.049 -7.846 -1.003 1.00 0.00 S HETATM 821 S2 F3S A 59 2.533 -5.243 -0.859 1.00 0.00 S HETATM 822 S3 F3S A 59 -0.702 -4.549 0.317 1.00 0.00 S HETATM 823 S4 F3S A 59 -0.145 -4.993 -3.264 1.00 0.00 S