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 Single : A 5 ASN : amide:sc= -4.04! C(o=-4!,f=-12!) USER MOD Single : A 9 MET CE :methyl -153:sc= -0.0596 (180deg=-0.642) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -140:sc= -0.548 (180deg=-2.68!) USER MOD Single : A 25 ASN : amide:sc= -6.49! C(o=-6.5!,f=-14!) USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= 0.287 (180deg=0.0312) USER MOD Single : A 35 ASN : amide:sc= -2.52! C(o=-2.5!,f=-2.8!) USER MOD Single : A 38 SER OG : rot -137:sc= -6.88! USER MOD Single : A 49 SER OG : rot 107:sc= 1.02 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -5.501 4.131 8.214 1.00 0.00 N ATOM 2 CA PRO A 1 -6.427 4.438 7.138 1.00 0.00 C ATOM 3 C PRO A 1 -6.030 3.715 5.849 1.00 0.00 C ATOM 4 O PRO A 1 -6.423 2.571 5.630 1.00 0.00 O ATOM 5 CB PRO A 1 -6.389 5.952 7.005 1.00 0.00 C ATOM 6 CG PRO A 1 -5.107 6.398 7.688 1.00 0.00 C ATOM 7 CD PRO A 1 -4.585 5.229 8.508 1.00 0.00 C ATOM 0 H2 PRO A 1 -4.961 3.302 7.965 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.030 3.901 9.056 1.00 0.00 H new ATOM 0 HA PRO A 1 -7.441 4.095 7.346 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -6.398 6.252 5.957 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -7.261 6.407 7.475 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.368 6.706 6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -5.295 7.260 8.328 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -3.562 4.976 8.230 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -4.577 5.464 9.572 1.00 0.00 H new ATOM 15 N ILE A 2 -5.257 4.414 5.030 1.00 0.00 N ATOM 16 CA ILE A 2 -4.803 3.853 3.770 1.00 0.00 C ATOM 17 C ILE A 2 -3.596 2.947 4.025 1.00 0.00 C ATOM 18 O ILE A 2 -2.466 3.308 3.701 1.00 0.00 O ATOM 19 CB ILE A 2 -4.533 4.966 2.755 1.00 0.00 C ATOM 20 CG1 ILE A 2 -5.838 5.480 2.145 1.00 0.00 C ATOM 21 CG2 ILE A 2 -3.544 4.502 1.683 1.00 0.00 C ATOM 22 CD1 ILE A 2 -6.407 6.639 2.967 1.00 0.00 C ATOM 0 H ILE A 2 -4.934 5.364 5.215 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.581 3.231 3.327 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.071 5.802 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.661 5.808 1.121 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.566 4.670 2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.369 5.311 0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.602 4.222 2.154 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.956 3.641 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.335 6.986 2.512 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.606 6.301 3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.686 7.456 2.991 1.00 0.00 H new ATOM 34 N GLU A 3 -3.878 1.788 4.602 1.00 0.00 N ATOM 35 CA GLU A 3 -2.830 0.828 4.904 1.00 0.00 C ATOM 36 C GLU A 3 -3.267 -0.581 4.497 1.00 0.00 C ATOM 37 O GLU A 3 -4.126 -0.742 3.631 1.00 0.00 O ATOM 38 CB GLU A 3 -2.451 0.879 6.385 1.00 0.00 C ATOM 39 CG GLU A 3 -2.369 2.323 6.882 1.00 0.00 C ATOM 40 CD GLU A 3 -1.428 2.438 8.082 1.00 0.00 C ATOM 41 OE1 GLU A 3 -1.221 1.396 8.743 1.00 0.00 O ATOM 42 OE2 GLU A 3 -0.935 3.563 8.312 1.00 0.00 O ATOM 0 H GLU A 3 -4.817 1.492 4.868 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.944 1.093 4.327 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.188 0.330 6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.492 0.384 6.535 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.018 2.969 6.077 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.363 2.672 7.160 1.00 0.00 H new ATOM 49 N VAL A 4 -2.657 -1.564 5.141 1.00 0.00 N ATOM 50 CA VAL A 4 -2.973 -2.954 4.858 1.00 0.00 C ATOM 51 C VAL A 4 -3.314 -3.672 6.165 1.00 0.00 C ATOM 52 O VAL A 4 -4.400 -3.488 6.713 1.00 0.00 O ATOM 53 CB VAL A 4 -1.816 -3.609 4.100 1.00 0.00 C ATOM 54 CG1 VAL A 4 -1.943 -3.370 2.594 1.00 0.00 C ATOM 55 CG2 VAL A 4 -0.467 -3.112 4.622 1.00 0.00 C ATOM 0 H VAL A 4 -1.945 -1.426 5.858 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.848 -3.023 4.212 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.867 -4.684 4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.109 -3.846 2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.881 -3.795 2.236 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.930 -2.299 2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.338 -3.593 4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.402 -2.032 4.492 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.374 -3.356 5.680 1.00 0.00 H new ATOM 65 N ASN A 5 -2.367 -4.475 6.627 1.00 0.00 N ATOM 66 CA ASN A 5 -2.555 -5.222 7.859 1.00 0.00 C ATOM 67 C ASN A 5 -1.323 -6.095 8.113 1.00 0.00 C ATOM 68 O ASN A 5 -0.314 -5.967 7.421 1.00 0.00 O ATOM 69 CB ASN A 5 -3.774 -6.140 7.767 1.00 0.00 C ATOM 70 CG ASN A 5 -4.080 -6.502 6.312 1.00 0.00 C ATOM 71 OD1 ASN A 5 -3.226 -6.463 5.442 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.344 -6.855 6.096 1.00 0.00 N ATOM 0 H ASN A 5 -1.467 -4.625 6.170 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.704 -4.507 8.668 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.593 -7.049 8.341 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.639 -5.648 8.213 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.648 -7.114 5.157 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.009 -6.867 6.869 1.00 0.00 H new ATOM 79 N ASP A 6 -1.448 -6.963 9.106 1.00 0.00 N ATOM 80 CA ASP A 6 -0.358 -7.858 9.458 1.00 0.00 C ATOM 81 C ASP A 6 -0.537 -9.188 8.723 1.00 0.00 C ATOM 82 O ASP A 6 0.241 -10.120 8.923 1.00 0.00 O ATOM 83 CB ASP A 6 -0.348 -8.146 10.961 1.00 0.00 C ATOM 84 CG ASP A 6 0.731 -9.128 11.424 1.00 0.00 C ATOM 85 OD1 ASP A 6 1.851 -9.039 10.876 1.00 0.00 O ATOM 86 OD2 ASP A 6 0.411 -9.944 12.314 1.00 0.00 O ATOM 0 H ASP A 6 -2.286 -7.066 9.678 1.00 0.00 H new ATOM 0 HA ASP A 6 0.579 -7.377 9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.215 -7.205 11.495 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.323 -8.540 11.247 1.00 0.00 H new ATOM 91 N ASP A 7 -1.565 -9.232 7.888 1.00 0.00 N ATOM 92 CA ASP A 7 -1.855 -10.433 7.122 1.00 0.00 C ATOM 93 C ASP A 7 -1.126 -10.363 5.778 1.00 0.00 C ATOM 94 O ASP A 7 -0.569 -11.358 5.319 1.00 0.00 O ATOM 95 CB ASP A 7 -3.354 -10.558 6.842 1.00 0.00 C ATOM 96 CG ASP A 7 -3.988 -11.873 7.297 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.415 -12.491 8.221 1.00 0.00 O ATOM 98 OD2 ASP A 7 -5.033 -12.233 6.712 1.00 0.00 O ATOM 0 H ASP A 7 -2.207 -8.456 7.725 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.524 -11.293 7.704 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.870 -9.734 7.334 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.519 -10.444 5.771 1.00 0.00 H new ATOM 103 N CYS A 8 -1.155 -9.178 5.186 1.00 0.00 N ATOM 104 CA CYS A 8 -0.505 -8.966 3.904 1.00 0.00 C ATOM 105 C CYS A 8 0.883 -9.607 3.959 1.00 0.00 C ATOM 106 O CYS A 8 1.401 -9.887 5.039 1.00 0.00 O ATOM 107 CB CYS A 8 -0.434 -7.480 3.546 1.00 0.00 C ATOM 108 SG CYS A 8 1.176 -6.931 2.865 1.00 0.00 S ATOM 0 H CYS A 8 -1.618 -8.355 5.571 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.090 -9.435 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.215 -7.258 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.654 -6.895 4.439 1.00 0.00 H new ATOM 113 N MET A 9 1.447 -9.820 2.779 1.00 0.00 N ATOM 114 CA MET A 9 2.766 -10.423 2.678 1.00 0.00 C ATOM 115 C MET A 9 3.815 -9.383 2.280 1.00 0.00 C ATOM 116 O MET A 9 4.467 -8.794 3.141 1.00 0.00 O ATOM 117 CB MET A 9 2.736 -11.544 1.636 1.00 0.00 C ATOM 118 CG MET A 9 4.148 -12.051 1.338 1.00 0.00 C ATOM 119 SD MET A 9 4.515 -11.850 -0.398 1.00 0.00 S ATOM 120 CE MET A 9 3.267 -12.914 -1.104 1.00 0.00 C ATOM 0 H MET A 9 1.015 -9.586 1.885 1.00 0.00 H new ATOM 0 HA MET A 9 3.036 -10.828 3.653 1.00 0.00 H new ATOM 0 HB2 MET A 9 2.119 -12.366 1.998 1.00 0.00 H new ATOM 0 HB3 MET A 9 2.275 -11.180 0.718 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.874 -11.502 1.938 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.233 -13.101 1.617 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.612 -13.290 -2.067 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.081 -13.752 -0.432 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.345 -12.350 -1.244 1.00 0.00 H new ATOM 130 N ALA A 10 3.946 -9.190 0.976 1.00 0.00 N ATOM 131 CA ALA A 10 4.905 -8.233 0.453 1.00 0.00 C ATOM 132 C ALA A 10 5.079 -8.458 -1.050 1.00 0.00 C ATOM 133 O ALA A 10 6.176 -8.767 -1.512 1.00 0.00 O ATOM 134 CB ALA A 10 6.223 -8.360 1.219 1.00 0.00 C ATOM 0 H ALA A 10 3.403 -9.681 0.266 1.00 0.00 H new ATOM 0 HA ALA A 10 4.544 -7.214 0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.943 -7.642 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.050 -8.159 2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.617 -9.370 1.101 1.00 0.00 H new ATOM 140 N CYS A 11 3.979 -8.297 -1.772 1.00 0.00 N ATOM 141 CA CYS A 11 3.997 -8.481 -3.213 1.00 0.00 C ATOM 142 C CYS A 11 4.741 -7.300 -3.838 1.00 0.00 C ATOM 143 O CYS A 11 5.367 -7.441 -4.887 1.00 0.00 O ATOM 144 CB CYS A 11 2.584 -8.629 -3.781 1.00 0.00 C ATOM 145 SG CYS A 11 2.467 -9.662 -5.288 1.00 0.00 S ATOM 0 H CYS A 11 3.070 -8.041 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 11 4.516 -9.408 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.942 -9.059 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.192 -7.637 -4.006 1.00 0.00 H new ATOM 0 HG CYS A 11 1.229 -9.720 -5.679 1.00 0.00 H new ATOM 150 N GLU A 12 4.649 -6.161 -3.168 1.00 0.00 N ATOM 151 CA GLU A 12 5.307 -4.956 -3.645 1.00 0.00 C ATOM 152 C GLU A 12 4.570 -4.396 -4.863 1.00 0.00 C ATOM 153 O GLU A 12 5.071 -3.498 -5.538 1.00 0.00 O ATOM 154 CB GLU A 12 6.777 -5.226 -3.969 1.00 0.00 C ATOM 155 CG GLU A 12 7.532 -3.919 -4.219 1.00 0.00 C ATOM 156 CD GLU A 12 8.734 -3.793 -3.281 1.00 0.00 C ATOM 157 OE1 GLU A 12 9.338 -4.847 -2.986 1.00 0.00 O ATOM 158 OE2 GLU A 12 9.024 -2.644 -2.881 1.00 0.00 O ATOM 0 H GLU A 12 4.129 -6.047 -2.298 1.00 0.00 H new ATOM 0 HA GLU A 12 5.276 -4.209 -2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.242 -5.767 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.848 -5.865 -4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.869 -3.882 -5.255 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.861 -3.073 -4.072 1.00 0.00 H new ATOM 165 N ALA A 13 3.393 -4.951 -5.109 1.00 0.00 N ATOM 166 CA ALA A 13 2.581 -4.519 -6.234 1.00 0.00 C ATOM 167 C ALA A 13 2.041 -3.114 -5.959 1.00 0.00 C ATOM 168 O ALA A 13 2.147 -2.226 -6.803 1.00 0.00 O ATOM 169 CB ALA A 13 1.465 -5.535 -6.480 1.00 0.00 C ATOM 0 H ALA A 13 2.981 -5.697 -4.548 1.00 0.00 H new ATOM 0 HA ALA A 13 3.181 -4.469 -7.142 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.857 -5.210 -7.324 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.902 -6.509 -6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.840 -5.611 -5.590 1.00 0.00 H new ATOM 175 N CYS A 14 1.471 -2.957 -4.772 1.00 0.00 N ATOM 176 CA CYS A 14 0.913 -1.675 -4.373 1.00 0.00 C ATOM 177 C CYS A 14 2.017 -0.620 -4.473 1.00 0.00 C ATOM 178 O CYS A 14 1.776 0.491 -4.943 1.00 0.00 O ATOM 179 CB CYS A 14 0.305 -1.735 -2.971 1.00 0.00 C ATOM 180 SG CYS A 14 1.442 -2.329 -1.665 1.00 0.00 S ATOM 0 H CYS A 14 1.384 -3.696 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 14 0.094 -1.407 -5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.048 -0.740 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.568 -2.387 -2.997 1.00 0.00 H new ATOM 185 N VAL A 15 3.202 -1.004 -4.022 1.00 0.00 N ATOM 186 CA VAL A 15 4.342 -0.104 -4.055 1.00 0.00 C ATOM 187 C VAL A 15 4.803 0.077 -5.503 1.00 0.00 C ATOM 188 O VAL A 15 5.323 1.131 -5.865 1.00 0.00 O ATOM 189 CB VAL A 15 5.449 -0.629 -3.137 1.00 0.00 C ATOM 190 CG1 VAL A 15 6.754 0.137 -3.360 1.00 0.00 C ATOM 191 CG2 VAL A 15 5.018 -0.566 -1.670 1.00 0.00 C ATOM 0 H VAL A 15 3.397 -1.926 -3.632 1.00 0.00 H new ATOM 0 HA VAL A 15 4.063 0.880 -3.678 1.00 0.00 H new ATOM 0 HB VAL A 15 5.628 -1.674 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.524 -0.255 -2.696 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.073 0.019 -4.396 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.596 1.194 -3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.822 -0.944 -1.038 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.799 0.467 -1.399 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.126 -1.176 -1.526 1.00 0.00 H new ATOM 201 N GLU A 16 4.595 -0.968 -6.291 1.00 0.00 N ATOM 202 CA GLU A 16 4.982 -0.937 -7.691 1.00 0.00 C ATOM 203 C GLU A 16 3.879 -0.293 -8.533 1.00 0.00 C ATOM 204 O GLU A 16 3.572 -0.765 -9.627 1.00 0.00 O ATOM 205 CB GLU A 16 5.311 -2.342 -8.199 1.00 0.00 C ATOM 206 CG GLU A 16 6.729 -2.753 -7.798 1.00 0.00 C ATOM 207 CD GLU A 16 7.683 -2.667 -8.990 1.00 0.00 C ATOM 208 OE1 GLU A 16 8.197 -1.552 -9.228 1.00 0.00 O ATOM 209 OE2 GLU A 16 7.879 -3.718 -9.638 1.00 0.00 O ATOM 0 H GLU A 16 4.164 -1.841 -5.987 1.00 0.00 H new ATOM 0 HA GLU A 16 5.883 -0.332 -7.786 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.594 -3.056 -7.794 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.213 -2.372 -9.284 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.085 -2.107 -6.995 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.720 -3.771 -7.408 1.00 0.00 H new ATOM 216 N ILE A 17 3.312 0.775 -7.992 1.00 0.00 N ATOM 217 CA ILE A 17 2.251 1.489 -8.679 1.00 0.00 C ATOM 218 C ILE A 17 1.960 2.797 -7.942 1.00 0.00 C ATOM 219 O ILE A 17 1.744 3.833 -8.569 1.00 0.00 O ATOM 220 CB ILE A 17 1.022 0.592 -8.845 1.00 0.00 C ATOM 221 CG1 ILE A 17 0.358 0.818 -10.205 1.00 0.00 C ATOM 222 CG2 ILE A 17 0.041 0.785 -7.688 1.00 0.00 C ATOM 223 CD1 ILE A 17 0.115 2.307 -10.455 1.00 0.00 C ATOM 0 H ILE A 17 3.568 1.163 -7.084 1.00 0.00 H new ATOM 0 HA ILE A 17 2.564 1.754 -9.689 1.00 0.00 H new ATOM 0 HB ILE A 17 1.351 -0.447 -8.816 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.990 0.411 -10.994 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.589 0.279 -10.246 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.823 0.136 -7.831 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.533 0.533 -6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.287 1.824 -7.659 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.358 2.440 -11.428 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.537 2.705 -9.677 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.066 2.839 -10.438 1.00 0.00 H new ATOM 235 N CYS A 18 1.966 2.708 -6.620 1.00 0.00 N ATOM 236 CA CYS A 18 1.705 3.873 -5.791 1.00 0.00 C ATOM 237 C CYS A 18 2.774 3.932 -4.698 1.00 0.00 C ATOM 238 O CYS A 18 2.476 3.742 -3.521 1.00 0.00 O ATOM 239 CB CYS A 18 0.292 3.846 -5.205 1.00 0.00 C ATOM 240 SG CYS A 18 -0.461 5.493 -4.943 1.00 0.00 S ATOM 0 H CYS A 18 2.147 1.848 -6.103 1.00 0.00 H new ATOM 0 HA CYS A 18 1.757 4.775 -6.400 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.351 3.270 -5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.319 3.319 -4.252 1.00 0.00 H new ATOM 245 N PRO A 19 4.032 4.205 -5.138 1.00 0.00 N ATOM 246 CA PRO A 19 5.148 4.291 -4.211 1.00 0.00 C ATOM 247 C PRO A 19 5.103 5.601 -3.422 1.00 0.00 C ATOM 248 O PRO A 19 5.977 5.863 -2.596 1.00 0.00 O ATOM 249 CB PRO A 19 6.390 4.162 -5.078 1.00 0.00 C ATOM 250 CG PRO A 19 5.943 4.473 -6.496 1.00 0.00 C ATOM 251 CD PRO A 19 4.424 4.436 -6.526 1.00 0.00 C ATOM 0 HA PRO A 19 5.126 3.510 -3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.167 4.854 -4.753 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.810 3.158 -5.012 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.307 5.453 -6.804 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.356 3.745 -7.194 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.012 5.372 -6.903 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.060 3.642 -7.178 1.00 0.00 H new ATOM 259 N ASP A 20 4.077 6.390 -3.704 1.00 0.00 N ATOM 260 CA ASP A 20 3.907 7.667 -3.030 1.00 0.00 C ATOM 261 C ASP A 20 2.901 7.506 -1.888 1.00 0.00 C ATOM 262 O ASP A 20 2.610 8.464 -1.173 1.00 0.00 O ATOM 263 CB ASP A 20 3.367 8.729 -3.990 1.00 0.00 C ATOM 264 CG ASP A 20 4.305 9.911 -4.242 1.00 0.00 C ATOM 265 OD1 ASP A 20 4.300 10.830 -3.395 1.00 0.00 O ATOM 266 OD2 ASP A 20 5.007 9.868 -5.275 1.00 0.00 O ATOM 0 H ASP A 20 3.355 6.170 -4.390 1.00 0.00 H new ATOM 0 HA ASP A 20 4.880 7.982 -2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.142 8.253 -4.945 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.426 9.110 -3.594 1.00 0.00 H new ATOM 271 N VAL A 21 2.399 6.288 -1.752 1.00 0.00 N ATOM 272 CA VAL A 21 1.431 5.990 -0.709 1.00 0.00 C ATOM 273 C VAL A 21 1.947 4.827 0.141 1.00 0.00 C ATOM 274 O VAL A 21 1.780 4.822 1.359 1.00 0.00 O ATOM 275 CB VAL A 21 0.060 5.715 -1.330 1.00 0.00 C ATOM 276 CG1 VAL A 21 -0.997 5.493 -0.247 1.00 0.00 C ATOM 277 CG2 VAL A 21 -0.351 6.846 -2.275 1.00 0.00 C ATOM 0 H VAL A 21 2.644 5.496 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 21 1.306 6.847 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 21 0.135 4.800 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.962 5.300 -0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.714 4.639 0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.069 6.382 0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.329 6.625 -2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.400 7.783 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.383 6.936 -3.076 1.00 0.00 H new ATOM 287 N PHE A 22 2.562 3.868 -0.536 1.00 0.00 N ATOM 288 CA PHE A 22 3.104 2.704 0.142 1.00 0.00 C ATOM 289 C PHE A 22 4.553 2.447 -0.279 1.00 0.00 C ATOM 290 O PHE A 22 4.836 2.258 -1.461 1.00 0.00 O ATOM 291 CB PHE A 22 2.246 1.506 -0.274 1.00 0.00 C ATOM 292 CG PHE A 22 0.742 1.785 -0.263 1.00 0.00 C ATOM 293 CD1 PHE A 22 0.076 1.877 0.920 1.00 0.00 C ATOM 294 CD2 PHE A 22 0.071 1.940 -1.435 1.00 0.00 C ATOM 295 CE1 PHE A 22 -1.320 2.136 0.929 1.00 0.00 C ATOM 296 CE2 PHE A 22 -1.326 2.199 -1.426 1.00 0.00 C ATOM 297 CZ PHE A 22 -1.992 2.291 -0.244 1.00 0.00 C ATOM 0 H PHE A 22 2.697 3.874 -1.547 1.00 0.00 H new ATOM 0 HA PHE A 22 3.090 2.862 1.220 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.540 1.192 -1.276 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.455 0.672 0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.609 1.753 1.851 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.600 1.866 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.849 2.210 1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.859 2.323 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.054 2.487 -0.236 1.00 0.00 H new ATOM 307 N GLU A 23 5.432 2.450 0.712 1.00 0.00 N ATOM 308 CA GLU A 23 6.845 2.221 0.461 1.00 0.00 C ATOM 309 C GLU A 23 7.364 1.087 1.345 1.00 0.00 C ATOM 310 O GLU A 23 6.950 0.953 2.496 1.00 0.00 O ATOM 311 CB GLU A 23 7.655 3.501 0.676 1.00 0.00 C ATOM 312 CG GLU A 23 9.065 3.180 1.173 1.00 0.00 C ATOM 313 CD GLU A 23 9.937 4.437 1.200 1.00 0.00 C ATOM 314 OE1 GLU A 23 9.780 5.216 2.163 1.00 0.00 O ATOM 315 OE2 GLU A 23 10.742 4.589 0.254 1.00 0.00 O ATOM 0 H GLU A 23 5.193 2.607 1.691 1.00 0.00 H new ATOM 0 HA GLU A 23 6.966 1.926 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.713 4.060 -0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.147 4.140 1.399 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.012 2.748 2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.521 2.431 0.526 1.00 0.00 H new ATOM 322 N MET A 24 8.266 0.301 0.776 1.00 0.00 N ATOM 323 CA MET A 24 8.847 -0.818 1.499 1.00 0.00 C ATOM 324 C MET A 24 9.140 -0.439 2.952 1.00 0.00 C ATOM 325 O MET A 24 9.183 0.744 3.292 1.00 0.00 O ATOM 326 CB MET A 24 10.144 -1.250 0.813 1.00 0.00 C ATOM 327 CG MET A 24 9.888 -1.652 -0.641 1.00 0.00 C ATOM 328 SD MET A 24 11.238 -1.105 -1.673 1.00 0.00 S ATOM 329 CE MET A 24 11.874 -2.683 -2.213 1.00 0.00 C ATOM 0 H MET A 24 8.609 0.417 -0.178 1.00 0.00 H new ATOM 0 HA MET A 24 8.131 -1.640 1.495 1.00 0.00 H new ATOM 0 HB2 MET A 24 10.866 -0.434 0.847 1.00 0.00 H new ATOM 0 HB3 MET A 24 10.584 -2.088 1.354 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.779 -2.734 -0.714 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.953 -1.213 -0.989 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.964 -2.653 -2.222 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.538 -3.464 -1.530 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.509 -2.898 -3.217 1.00 0.00 H new ATOM 339 N ASN A 25 9.334 -1.462 3.770 1.00 0.00 N ATOM 340 CA ASN A 25 9.622 -1.250 5.179 1.00 0.00 C ATOM 341 C ASN A 25 11.123 -1.011 5.358 1.00 0.00 C ATOM 342 O ASN A 25 11.779 -0.470 4.470 1.00 0.00 O ATOM 343 CB ASN A 25 9.237 -2.476 6.010 1.00 0.00 C ATOM 344 CG ASN A 25 9.057 -2.106 7.483 1.00 0.00 C ATOM 345 OD1 ASN A 25 8.265 -1.250 7.843 1.00 0.00 O ATOM 346 ND2 ASN A 25 9.835 -2.794 8.313 1.00 0.00 N ATOM 0 H ASN A 25 9.298 -2.441 3.485 1.00 0.00 H new ATOM 0 HA ASN A 25 9.044 -0.389 5.516 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.313 -2.906 5.624 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.008 -3.241 5.915 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.790 -2.619 9.317 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.476 -3.497 7.946 1.00 0.00 H new ATOM 353 N GLU A 26 11.622 -1.425 6.513 1.00 0.00 N ATOM 354 CA GLU A 26 13.032 -1.263 6.821 1.00 0.00 C ATOM 355 C GLU A 26 13.881 -2.138 5.897 1.00 0.00 C ATOM 356 O GLU A 26 15.064 -1.868 5.694 1.00 0.00 O ATOM 357 CB GLU A 26 13.314 -1.582 8.289 1.00 0.00 C ATOM 358 CG GLU A 26 14.240 -0.534 8.911 1.00 0.00 C ATOM 359 CD GLU A 26 14.426 -0.785 10.409 1.00 0.00 C ATOM 360 OE1 GLU A 26 14.847 -1.912 10.748 1.00 0.00 O ATOM 361 OE2 GLU A 26 14.143 0.156 11.181 1.00 0.00 O ATOM 0 H GLU A 26 11.074 -1.873 7.248 1.00 0.00 H new ATOM 0 HA GLU A 26 13.302 -0.221 6.652 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.376 -1.618 8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.770 -2.569 8.369 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.209 -0.558 8.412 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.825 0.462 8.754 1.00 0.00 H new ATOM 368 N GLU A 27 13.244 -3.170 5.361 1.00 0.00 N ATOM 369 CA GLU A 27 13.925 -4.087 4.465 1.00 0.00 C ATOM 370 C GLU A 27 12.929 -4.713 3.487 1.00 0.00 C ATOM 371 O GLU A 27 13.208 -5.752 2.890 1.00 0.00 O ATOM 372 CB GLU A 27 14.676 -5.165 5.249 1.00 0.00 C ATOM 373 CG GLU A 27 15.080 -4.655 6.634 1.00 0.00 C ATOM 374 CD GLU A 27 15.783 -5.750 7.439 1.00 0.00 C ATOM 375 OE1 GLU A 27 15.055 -6.612 7.979 1.00 0.00 O ATOM 376 OE2 GLU A 27 17.030 -5.702 7.493 1.00 0.00 O ATOM 0 H GLU A 27 12.263 -3.390 5.531 1.00 0.00 H new ATOM 0 HA GLU A 27 14.661 -3.523 3.892 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.047 -6.049 5.352 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.565 -5.469 4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.741 -3.794 6.530 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.195 -4.314 7.172 1.00 0.00 H new ATOM 383 N GLY A 28 11.787 -4.055 3.354 1.00 0.00 N ATOM 384 CA GLY A 28 10.747 -4.534 2.460 1.00 0.00 C ATOM 385 C GLY A 28 9.981 -5.701 3.085 1.00 0.00 C ATOM 386 O GLY A 28 9.227 -6.390 2.401 1.00 0.00 O ATOM 0 H GLY A 28 11.559 -3.194 3.851 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.057 -3.722 2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.191 -4.850 1.516 1.00 0.00 H new ATOM 390 N ASP A 29 10.200 -5.886 4.378 1.00 0.00 N ATOM 391 CA ASP A 29 9.540 -6.958 5.103 1.00 0.00 C ATOM 392 C ASP A 29 8.028 -6.728 5.080 1.00 0.00 C ATOM 393 O ASP A 29 7.253 -7.633 5.387 1.00 0.00 O ATOM 394 CB ASP A 29 9.991 -6.994 6.566 1.00 0.00 C ATOM 395 CG ASP A 29 10.213 -8.393 7.140 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.484 -9.310 6.701 1.00 0.00 O ATOM 397 OD2 ASP A 29 11.106 -8.517 8.006 1.00 0.00 O ATOM 0 H ASP A 29 10.826 -5.311 4.943 1.00 0.00 H new ATOM 0 HA ASP A 29 9.801 -7.901 4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.918 -6.429 6.659 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.244 -6.483 7.173 1.00 0.00 H new ATOM 402 N LYS A 30 7.653 -5.512 4.714 1.00 0.00 N ATOM 403 CA LYS A 30 6.246 -5.150 4.647 1.00 0.00 C ATOM 404 C LYS A 30 6.102 -3.813 3.917 1.00 0.00 C ATOM 405 O LYS A 30 7.066 -3.058 3.800 1.00 0.00 O ATOM 406 CB LYS A 30 5.624 -5.158 6.044 1.00 0.00 C ATOM 407 CG LYS A 30 4.172 -5.640 5.995 1.00 0.00 C ATOM 408 CD LYS A 30 3.844 -6.518 7.203 1.00 0.00 C ATOM 409 CE LYS A 30 2.664 -7.444 6.904 1.00 0.00 C ATOM 410 NZ LYS A 30 2.942 -8.814 7.390 1.00 0.00 N ATOM 0 H LYS A 30 8.298 -4.764 4.460 1.00 0.00 H new ATOM 0 HA LYS A 30 5.689 -5.889 4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.204 -5.806 6.701 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.664 -4.155 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.501 -4.781 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.002 -6.202 5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.717 -7.112 7.473 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.608 -5.889 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.763 -7.059 7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.473 -7.464 5.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.393 -9.499 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.957 -9.019 7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.672 -8.889 8.391 1.00 0.00 H new ATOM 423 N ALA A 31 4.890 -3.562 3.444 1.00 0.00 N ATOM 424 CA ALA A 31 4.607 -2.329 2.729 1.00 0.00 C ATOM 425 C ALA A 31 4.154 -1.259 3.724 1.00 0.00 C ATOM 426 O ALA A 31 3.024 -1.297 4.210 1.00 0.00 O ATOM 427 CB ALA A 31 3.562 -2.596 1.644 1.00 0.00 C ATOM 0 H ALA A 31 4.093 -4.191 3.542 1.00 0.00 H new ATOM 0 HA ALA A 31 5.504 -1.959 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.350 -1.671 1.108 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.944 -3.341 0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.646 -2.967 2.104 1.00 0.00 H new ATOM 433 N VAL A 32 5.058 -0.331 4.000 1.00 0.00 N ATOM 434 CA VAL A 32 4.765 0.747 4.929 1.00 0.00 C ATOM 435 C VAL A 32 3.901 1.798 4.229 1.00 0.00 C ATOM 436 O VAL A 32 3.943 1.926 3.006 1.00 0.00 O ATOM 437 CB VAL A 32 6.067 1.322 5.491 1.00 0.00 C ATOM 438 CG1 VAL A 32 5.793 2.549 6.364 1.00 0.00 C ATOM 439 CG2 VAL A 32 6.844 0.259 6.270 1.00 0.00 C ATOM 0 H VAL A 32 5.994 -0.303 3.596 1.00 0.00 H new ATOM 0 HA VAL A 32 4.196 0.373 5.780 1.00 0.00 H new ATOM 0 HB VAL A 32 6.683 1.640 4.650 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.735 2.938 6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.301 3.317 5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.148 2.267 7.196 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.765 0.693 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.235 -0.102 7.099 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.086 -0.573 5.608 1.00 0.00 H new ATOM 449 N VAL A 33 3.139 2.523 5.033 1.00 0.00 N ATOM 450 CA VAL A 33 2.267 3.559 4.506 1.00 0.00 C ATOM 451 C VAL A 33 2.901 4.929 4.754 1.00 0.00 C ATOM 452 O VAL A 33 3.355 5.215 5.860 1.00 0.00 O ATOM 453 CB VAL A 33 0.870 3.427 5.115 1.00 0.00 C ATOM 454 CG1 VAL A 33 -0.008 4.622 4.738 1.00 0.00 C ATOM 455 CG2 VAL A 33 0.212 2.111 4.699 1.00 0.00 C ATOM 0 H VAL A 33 3.107 2.414 6.047 1.00 0.00 H new ATOM 0 HA VAL A 33 2.149 3.447 3.428 1.00 0.00 H new ATOM 0 HB VAL A 33 0.978 3.419 6.200 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.996 4.503 5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.449 5.540 5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.104 4.676 3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.780 2.043 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.124 2.075 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.822 1.275 5.041 1.00 0.00 H new ATOM 465 N ILE A 34 2.912 5.739 3.705 1.00 0.00 N ATOM 466 CA ILE A 34 3.483 7.072 3.796 1.00 0.00 C ATOM 467 C ILE A 34 2.366 8.110 3.673 1.00 0.00 C ATOM 468 O ILE A 34 2.418 9.162 4.309 1.00 0.00 O ATOM 469 CB ILE A 34 4.601 7.247 2.767 1.00 0.00 C ATOM 470 CG1 ILE A 34 4.687 6.033 1.840 1.00 0.00 C ATOM 471 CG2 ILE A 34 5.937 7.541 3.452 1.00 0.00 C ATOM 472 CD1 ILE A 34 5.752 6.241 0.761 1.00 0.00 C ATOM 0 H ILE A 34 2.535 5.498 2.788 1.00 0.00 H new ATOM 0 HA ILE A 34 3.951 7.220 4.769 1.00 0.00 H new ATOM 0 HB ILE A 34 4.362 8.110 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.923 5.142 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.718 5.860 1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.714 7.661 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.853 8.458 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.197 6.714 4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.792 5.363 0.116 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.500 7.118 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.723 6.390 1.232 1.00 0.00 H new ATOM 484 N ASN A 35 1.381 7.778 2.850 1.00 0.00 N ATOM 485 CA ASN A 35 0.253 8.669 2.636 1.00 0.00 C ATOM 486 C ASN A 35 -1.020 8.011 3.172 1.00 0.00 C ATOM 487 O ASN A 35 -1.697 7.281 2.449 1.00 0.00 O ATOM 488 CB ASN A 35 0.049 8.950 1.146 1.00 0.00 C ATOM 489 CG ASN A 35 -0.323 10.415 0.911 1.00 0.00 C ATOM 490 OD1 ASN A 35 -0.830 11.101 1.783 1.00 0.00 O ATOM 491 ND2 ASN A 35 -0.044 10.855 -0.313 1.00 0.00 N ATOM 0 H ASN A 35 1.341 6.905 2.324 1.00 0.00 H new ATOM 0 HA ASN A 35 0.459 9.605 3.155 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.961 8.710 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.737 8.304 0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.255 11.820 -0.569 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.381 10.228 -0.996 1.00 0.00 H new ATOM 498 N PRO A 36 -1.314 8.299 4.468 1.00 0.00 N ATOM 499 CA PRO A 36 -2.494 7.743 5.109 1.00 0.00 C ATOM 500 C PRO A 36 -3.764 8.448 4.627 1.00 0.00 C ATOM 501 O PRO A 36 -4.764 8.491 5.341 1.00 0.00 O ATOM 502 CB PRO A 36 -2.250 7.914 6.599 1.00 0.00 C ATOM 503 CG PRO A 36 -1.164 8.971 6.725 1.00 0.00 C ATOM 504 CD PRO A 36 -0.536 9.159 5.354 1.00 0.00 C ATOM 0 HA PRO A 36 -2.651 6.693 4.862 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.160 8.226 7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.935 6.975 7.054 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.585 9.910 7.084 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.412 8.661 7.450 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.583 10.201 5.036 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.516 8.875 5.358 1.00 0.00 H new ATOM 512 N ASP A 37 -3.682 8.984 3.418 1.00 0.00 N ATOM 513 CA ASP A 37 -4.812 9.685 2.832 1.00 0.00 C ATOM 514 C ASP A 37 -4.413 10.226 1.457 1.00 0.00 C ATOM 515 O ASP A 37 -4.798 11.334 1.086 1.00 0.00 O ATOM 516 CB ASP A 37 -5.236 10.871 3.701 1.00 0.00 C ATOM 517 CG ASP A 37 -6.369 11.723 3.125 1.00 0.00 C ATOM 518 OD1 ASP A 37 -7.314 11.115 2.578 1.00 0.00 O ATOM 519 OD2 ASP A 37 -6.263 12.963 3.246 1.00 0.00 O ATOM 0 H ASP A 37 -2.851 8.947 2.828 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.641 8.981 2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.544 10.495 4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.368 11.510 3.865 1.00 0.00 H new ATOM 524 N SER A 38 -3.647 9.419 0.737 1.00 0.00 N ATOM 525 CA SER A 38 -3.193 9.803 -0.587 1.00 0.00 C ATOM 526 C SER A 38 -4.288 10.590 -1.309 1.00 0.00 C ATOM 527 O SER A 38 -4.176 11.804 -1.478 1.00 0.00 O ATOM 528 CB SER A 38 -2.791 8.576 -1.409 1.00 0.00 C ATOM 529 OG SER A 38 -2.049 8.931 -2.572 1.00 0.00 O ATOM 0 H SER A 38 -3.330 8.500 1.047 1.00 0.00 H new ATOM 0 HA SER A 38 -2.313 10.437 -0.476 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.196 7.905 -0.790 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.686 8.028 -1.704 1.00 0.00 H new ATOM 0 HG SER A 38 -2.364 8.403 -3.335 1.00 0.00 H new ATOM 535 N ASP A 39 -5.322 9.867 -1.715 1.00 0.00 N ATOM 536 CA ASP A 39 -6.436 10.483 -2.415 1.00 0.00 C ATOM 537 C ASP A 39 -6.059 10.694 -3.882 1.00 0.00 C ATOM 538 O ASP A 39 -6.844 11.237 -4.657 1.00 0.00 O ATOM 539 CB ASP A 39 -6.778 11.848 -1.814 1.00 0.00 C ATOM 540 CG ASP A 39 -6.417 13.049 -2.690 1.00 0.00 C ATOM 541 OD1 ASP A 39 -5.269 13.067 -3.184 1.00 0.00 O ATOM 542 OD2 ASP A 39 -7.298 13.922 -2.846 1.00 0.00 O ATOM 0 H ASP A 39 -5.411 8.861 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.298 9.822 -2.323 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.847 11.878 -1.605 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.263 11.947 -0.858 1.00 0.00 H new ATOM 547 N LEU A 40 -4.856 10.253 -4.219 1.00 0.00 N ATOM 548 CA LEU A 40 -4.364 10.386 -5.580 1.00 0.00 C ATOM 549 C LEU A 40 -5.197 9.500 -6.508 1.00 0.00 C ATOM 550 O LEU A 40 -6.410 9.385 -6.338 1.00 0.00 O ATOM 551 CB LEU A 40 -2.863 10.096 -5.638 1.00 0.00 C ATOM 552 CG LEU A 40 -1.996 10.842 -4.621 1.00 0.00 C ATOM 553 CD1 LEU A 40 -0.629 10.172 -4.470 1.00 0.00 C ATOM 554 CD2 LEU A 40 -1.872 12.323 -4.986 1.00 0.00 C ATOM 0 H LEU A 40 -4.207 9.803 -3.573 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.481 11.412 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.714 9.025 -5.497 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.505 10.338 -6.638 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.489 10.791 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.033 10.722 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.763 9.145 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.116 10.171 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.251 12.829 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.414 12.418 -5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.862 12.778 -5.001 1.00 0.00 H new ATOM 566 N ASP A 41 -4.513 8.897 -7.469 1.00 0.00 N ATOM 567 CA ASP A 41 -5.175 8.025 -8.424 1.00 0.00 C ATOM 568 C ASP A 41 -4.358 6.741 -8.588 1.00 0.00 C ATOM 569 O ASP A 41 -4.622 5.944 -9.487 1.00 0.00 O ATOM 570 CB ASP A 41 -5.287 8.694 -9.796 1.00 0.00 C ATOM 571 CG ASP A 41 -6.043 7.884 -10.852 1.00 0.00 C ATOM 572 OD1 ASP A 41 -7.025 7.217 -10.458 1.00 0.00 O ATOM 573 OD2 ASP A 41 -5.623 7.949 -12.026 1.00 0.00 O ATOM 0 H ASP A 41 -3.507 8.995 -7.607 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.174 7.809 -8.046 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.783 9.657 -9.674 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.283 8.898 -10.167 1.00 0.00 H new ATOM 578 N CYS A 42 -3.382 6.583 -7.708 1.00 0.00 N ATOM 579 CA CYS A 42 -2.524 5.411 -7.744 1.00 0.00 C ATOM 580 C CYS A 42 -2.979 4.448 -6.645 1.00 0.00 C ATOM 581 O CYS A 42 -2.715 3.249 -6.716 1.00 0.00 O ATOM 582 CB CYS A 42 -1.047 5.786 -7.599 1.00 0.00 C ATOM 583 SG CYS A 42 -0.679 6.945 -6.233 1.00 0.00 S ATOM 0 H CYS A 42 -3.166 7.247 -6.965 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.613 4.922 -8.714 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.469 4.874 -7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.706 6.229 -8.534 1.00 0.00 H new ATOM 588 N VAL A 43 -3.654 5.011 -5.653 1.00 0.00 N ATOM 589 CA VAL A 43 -4.147 4.217 -4.540 1.00 0.00 C ATOM 590 C VAL A 43 -5.103 3.146 -5.068 1.00 0.00 C ATOM 591 O VAL A 43 -5.053 1.997 -4.631 1.00 0.00 O ATOM 592 CB VAL A 43 -4.792 5.129 -3.493 1.00 0.00 C ATOM 593 CG1 VAL A 43 -5.835 4.369 -2.672 1.00 0.00 C ATOM 594 CG2 VAL A 43 -3.732 5.758 -2.586 1.00 0.00 C ATOM 0 H VAL A 43 -3.871 6.006 -5.597 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.324 3.703 -4.043 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.303 5.935 -4.020 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.278 5.040 -1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.614 3.991 -3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.357 3.533 -2.160 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.217 6.401 -1.851 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.180 4.971 -2.072 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.043 6.350 -3.188 1.00 0.00 H new ATOM 604 N GLU A 44 -5.948 3.559 -5.999 1.00 0.00 N ATOM 605 CA GLU A 44 -6.913 2.648 -6.592 1.00 0.00 C ATOM 606 C GLU A 44 -6.195 1.571 -7.407 1.00 0.00 C ATOM 607 O GLU A 44 -6.782 0.540 -7.735 1.00 0.00 O ATOM 608 CB GLU A 44 -7.925 3.405 -7.454 1.00 0.00 C ATOM 609 CG GLU A 44 -8.930 4.161 -6.583 1.00 0.00 C ATOM 610 CD GLU A 44 -8.983 5.641 -6.966 1.00 0.00 C ATOM 611 OE1 GLU A 44 -9.727 5.955 -7.920 1.00 0.00 O ATOM 612 OE2 GLU A 44 -8.277 6.426 -6.296 1.00 0.00 O ATOM 0 H GLU A 44 -5.985 4.513 -6.358 1.00 0.00 H new ATOM 0 HA GLU A 44 -7.464 2.160 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.402 4.106 -8.104 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.453 2.704 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -9.919 3.717 -6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.653 4.063 -5.533 1.00 0.00 H new ATOM 619 N GLU A 45 -4.935 1.846 -7.713 1.00 0.00 N ATOM 620 CA GLU A 45 -4.131 0.914 -8.484 1.00 0.00 C ATOM 621 C GLU A 45 -3.467 -0.107 -7.557 1.00 0.00 C ATOM 622 O GLU A 45 -3.288 -1.265 -7.931 1.00 0.00 O ATOM 623 CB GLU A 45 -3.087 1.653 -9.322 1.00 0.00 C ATOM 624 CG GLU A 45 -3.694 2.889 -9.990 1.00 0.00 C ATOM 625 CD GLU A 45 -4.361 2.523 -11.318 1.00 0.00 C ATOM 626 OE1 GLU A 45 -5.139 1.544 -11.311 1.00 0.00 O ATOM 627 OE2 GLU A 45 -4.077 3.229 -12.308 1.00 0.00 O ATOM 0 H GLU A 45 -4.452 2.702 -7.440 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.788 0.380 -9.171 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.252 1.951 -8.688 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.687 0.984 -10.083 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.427 3.344 -9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.916 3.633 -10.163 1.00 0.00 H new ATOM 634 N ALA A 46 -3.121 0.359 -6.367 1.00 0.00 N ATOM 635 CA ALA A 46 -2.481 -0.499 -5.384 1.00 0.00 C ATOM 636 C ALA A 46 -3.464 -1.587 -4.947 1.00 0.00 C ATOM 637 O ALA A 46 -3.052 -2.659 -4.507 1.00 0.00 O ATOM 638 CB ALA A 46 -1.988 0.348 -4.209 1.00 0.00 C ATOM 0 H ALA A 46 -3.272 1.320 -6.060 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.611 -0.994 -5.815 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.508 -0.296 -3.472 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.270 1.086 -4.568 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.834 0.859 -3.748 1.00 0.00 H new ATOM 644 N ILE A 47 -4.744 -1.273 -5.083 1.00 0.00 N ATOM 645 CA ILE A 47 -5.788 -2.211 -4.707 1.00 0.00 C ATOM 646 C ILE A 47 -6.114 -3.109 -5.901 1.00 0.00 C ATOM 647 O ILE A 47 -6.067 -4.334 -5.792 1.00 0.00 O ATOM 648 CB ILE A 47 -7.002 -1.465 -4.149 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.804 -1.122 -2.671 1.00 0.00 C ATOM 650 CG2 ILE A 47 -8.289 -2.258 -4.386 1.00 0.00 C ATOM 651 CD1 ILE A 47 -7.496 0.195 -2.316 1.00 0.00 C ATOM 0 H ILE A 47 -5.082 -0.383 -5.448 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.445 -2.862 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.100 -0.522 -4.687 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -7.203 -1.925 -2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.739 -1.048 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -9.137 -1.706 -3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.432 -2.408 -5.456 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -8.216 -3.226 -3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.340 0.415 -1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.078 1.000 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.564 0.110 -2.514 1.00 0.00 H new ATOM 663 N ASP A 48 -6.437 -2.467 -7.015 1.00 0.00 N ATOM 664 CA ASP A 48 -6.770 -3.194 -8.228 1.00 0.00 C ATOM 665 C ASP A 48 -5.577 -4.056 -8.645 1.00 0.00 C ATOM 666 O ASP A 48 -5.733 -5.014 -9.401 1.00 0.00 O ATOM 667 CB ASP A 48 -7.085 -2.234 -9.376 1.00 0.00 C ATOM 668 CG ASP A 48 -8.372 -2.541 -10.143 1.00 0.00 C ATOM 669 OD1 ASP A 48 -8.283 -3.327 -11.111 1.00 0.00 O ATOM 670 OD2 ASP A 48 -9.418 -1.984 -9.744 1.00 0.00 O ATOM 0 H ASP A 48 -6.475 -1.451 -7.102 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.646 -3.810 -8.023 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.152 -1.222 -8.975 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.251 -2.245 -10.078 1.00 0.00 H new ATOM 675 N SER A 49 -4.412 -3.683 -8.136 1.00 0.00 N ATOM 676 CA SER A 49 -3.193 -4.410 -8.447 1.00 0.00 C ATOM 677 C SER A 49 -2.911 -5.450 -7.360 1.00 0.00 C ATOM 678 O SER A 49 -2.225 -6.440 -7.605 1.00 0.00 O ATOM 679 CB SER A 49 -2.005 -3.456 -8.590 1.00 0.00 C ATOM 680 OG SER A 49 -2.189 -2.530 -9.656 1.00 0.00 O ATOM 0 H SER A 49 -4.286 -2.887 -7.511 1.00 0.00 H new ATOM 0 HA SER A 49 -3.333 -4.920 -9.400 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.864 -2.911 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.096 -4.032 -8.763 1.00 0.00 H new ATOM 0 HG SER A 49 -2.374 -1.641 -9.288 1.00 0.00 H new ATOM 686 N CYS A 50 -3.457 -5.189 -6.180 1.00 0.00 N ATOM 687 CA CYS A 50 -3.273 -6.089 -5.055 1.00 0.00 C ATOM 688 C CYS A 50 -4.386 -7.139 -5.095 1.00 0.00 C ATOM 689 O CYS A 50 -5.557 -6.816 -4.907 1.00 0.00 O ATOM 690 CB CYS A 50 -3.248 -5.334 -3.725 1.00 0.00 C ATOM 691 SG CYS A 50 -3.258 -6.401 -2.236 1.00 0.00 S ATOM 0 H CYS A 50 -4.027 -4.367 -5.980 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.305 -6.583 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.359 -4.704 -3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.111 -4.669 -3.684 1.00 0.00 H new ATOM 696 N PRO A 51 -3.967 -8.409 -5.346 1.00 0.00 N ATOM 697 CA PRO A 51 -4.914 -9.510 -5.412 1.00 0.00 C ATOM 698 C PRO A 51 -5.392 -9.906 -4.013 1.00 0.00 C ATOM 699 O PRO A 51 -6.467 -10.486 -3.862 1.00 0.00 O ATOM 700 CB PRO A 51 -4.171 -10.627 -6.124 1.00 0.00 C ATOM 701 CG PRO A 51 -2.694 -10.279 -6.017 1.00 0.00 C ATOM 702 CD PRO A 51 -2.588 -8.830 -5.573 1.00 0.00 C ATOM 0 HA PRO A 51 -5.825 -9.250 -5.951 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.380 -11.592 -5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -4.481 -10.700 -7.167 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -2.198 -10.935 -5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -2.198 -10.421 -6.977 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.991 -8.737 -4.666 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.107 -8.217 -6.335 1.00 0.00 H new ATOM 710 N ALA A 52 -4.572 -9.579 -3.027 1.00 0.00 N ATOM 711 CA ALA A 52 -4.897 -9.894 -1.647 1.00 0.00 C ATOM 712 C ALA A 52 -5.817 -8.808 -1.084 1.00 0.00 C ATOM 713 O ALA A 52 -6.385 -8.970 -0.005 1.00 0.00 O ATOM 714 CB ALA A 52 -3.606 -10.039 -0.838 1.00 0.00 C ATOM 0 H ALA A 52 -3.682 -9.098 -3.156 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.429 -10.843 -1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.850 -10.275 0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.000 -10.841 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.047 -9.104 -0.875 1.00 0.00 H new ATOM 720 N GLU A 53 -5.937 -7.728 -1.841 1.00 0.00 N ATOM 721 CA GLU A 53 -6.778 -6.617 -1.431 1.00 0.00 C ATOM 722 C GLU A 53 -6.664 -6.392 0.078 1.00 0.00 C ATOM 723 O GLU A 53 -7.649 -6.060 0.736 1.00 0.00 O ATOM 724 CB GLU A 53 -8.233 -6.851 -1.842 1.00 0.00 C ATOM 725 CG GLU A 53 -8.529 -6.213 -3.201 1.00 0.00 C ATOM 726 CD GLU A 53 -9.969 -5.699 -3.264 1.00 0.00 C ATOM 727 OE1 GLU A 53 -10.876 -6.557 -3.324 1.00 0.00 O ATOM 728 OE2 GLU A 53 -10.130 -4.460 -3.249 1.00 0.00 O ATOM 0 H GLU A 53 -5.466 -7.599 -2.736 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.431 -5.717 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.434 -7.921 -1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.899 -6.433 -1.087 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.837 -5.390 -3.379 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.365 -6.944 -3.993 1.00 0.00 H new ATOM 735 N ALA A 54 -5.454 -6.583 0.582 1.00 0.00 N ATOM 736 CA ALA A 54 -5.198 -6.406 2.002 1.00 0.00 C ATOM 737 C ALA A 54 -5.107 -4.911 2.316 1.00 0.00 C ATOM 738 O ALA A 54 -5.098 -4.518 3.481 1.00 0.00 O ATOM 739 CB ALA A 54 -3.926 -7.161 2.390 1.00 0.00 C ATOM 0 H ALA A 54 -4.640 -6.859 0.033 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.015 -6.819 2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.734 -7.028 3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.052 -8.222 2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -3.083 -6.772 1.818 1.00 0.00 H new ATOM 745 N ILE A 55 -5.045 -4.119 1.256 1.00 0.00 N ATOM 746 CA ILE A 55 -4.956 -2.676 1.405 1.00 0.00 C ATOM 747 C ILE A 55 -6.360 -2.099 1.597 1.00 0.00 C ATOM 748 O ILE A 55 -7.220 -2.250 0.732 1.00 0.00 O ATOM 749 CB ILE A 55 -4.194 -2.062 0.227 1.00 0.00 C ATOM 750 CG1 ILE A 55 -2.946 -2.881 -0.106 1.00 0.00 C ATOM 751 CG2 ILE A 55 -3.862 -0.593 0.495 1.00 0.00 C ATOM 752 CD1 ILE A 55 -2.686 -2.895 -1.614 1.00 0.00 C ATOM 0 H ILE A 55 -5.055 -4.449 0.291 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.382 -2.420 2.295 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.840 -2.091 -0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -2.083 -2.462 0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -3.070 -3.902 0.255 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -3.321 -0.181 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -4.785 -0.033 0.644 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -3.243 -0.517 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.793 -3.484 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -3.541 -3.337 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -2.539 -1.874 -1.967 1.00 0.00 H new ATOM 764 N VAL A 56 -6.547 -1.452 2.738 1.00 0.00 N ATOM 765 CA VAL A 56 -7.832 -0.852 3.055 1.00 0.00 C ATOM 766 C VAL A 56 -7.640 0.642 3.325 1.00 0.00 C ATOM 767 O VAL A 56 -6.571 1.065 3.760 1.00 0.00 O ATOM 768 CB VAL A 56 -8.480 -1.593 4.227 1.00 0.00 C ATOM 769 CG1 VAL A 56 -9.027 -2.951 3.781 1.00 0.00 C ATOM 770 CG2 VAL A 56 -7.496 -1.752 5.387 1.00 0.00 C ATOM 0 H VAL A 56 -5.831 -1.330 3.454 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.516 -0.944 2.211 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.319 -0.993 4.580 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.482 -3.457 4.632 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.776 -2.804 3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.213 -3.560 3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.982 -2.282 6.206 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -6.628 -2.320 5.052 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -7.176 -0.768 5.730 1.00 0.00 H new ATOM 780 N ARG A 57 -8.694 1.398 3.056 1.00 0.00 N ATOM 781 CA ARG A 57 -8.655 2.836 3.265 1.00 0.00 C ATOM 782 C ARG A 57 -9.360 3.202 4.573 1.00 0.00 C ATOM 783 O ARG A 57 -10.082 4.196 4.636 1.00 0.00 O ATOM 784 CB ARG A 57 -9.324 3.579 2.107 1.00 0.00 C ATOM 785 CG ARG A 57 -10.837 3.350 2.110 1.00 0.00 C ATOM 786 CD ARG A 57 -11.427 3.564 0.715 1.00 0.00 C ATOM 787 NE ARG A 57 -12.835 4.008 0.824 1.00 0.00 N ATOM 788 CZ ARG A 57 -13.860 3.199 1.164 1.00 0.00 C ATOM 789 NH1 ARG A 57 -13.643 1.895 1.433 1.00 0.00 N ATOM 790 NH2 ARG A 57 -15.078 3.703 1.231 1.00 0.00 N ATOM 0 H ARG A 57 -9.580 1.043 2.696 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.608 3.135 3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.114 4.646 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -8.903 3.239 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -11.054 2.337 2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -11.310 4.031 2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -10.843 4.309 0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -11.372 2.638 0.142 1.00 0.00 H new ATOM 0 HE ARG A 57 -13.043 4.987 0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -12.698 1.514 1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -14.423 1.290 1.689 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -15.233 4.690 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -15.864 3.105 1.487 1.00 0.00 H new ATOM 804 N SER A 58 -9.126 2.380 5.584 1.00 0.00 N ATOM 805 CA SER A 58 -9.729 2.604 6.887 1.00 0.00 C ATOM 806 C SER A 58 -9.745 4.102 7.205 1.00 0.00 C ATOM 807 O SER A 58 -10.801 4.669 7.479 1.00 0.00 O ATOM 808 CB SER A 58 -8.982 1.838 7.980 1.00 0.00 C ATOM 809 OG SER A 58 -9.522 2.091 9.274 1.00 0.00 O ATOM 810 OXT SER A 58 -8.706 4.740 7.187 1.00 1.00 O ATOM 0 H SER A 58 -8.526 1.557 5.528 1.00 0.00 H new ATOM 0 HA SER A 58 -10.754 2.233 6.858 1.00 0.00 H new ATOM 0 HB2 SER A 58 -9.029 0.769 7.770 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.929 2.120 7.965 1.00 0.00 H new ATOM 0 HG SER A 58 -9.019 1.582 9.944 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 0.816 -6.590 0.619 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -1.051 -6.645 -1.635 1.00 0.00 FE HETATM 819 FE4 F3S A 59 0.993 -4.572 -1.424 1.00 0.00 FE HETATM 820 S1 F3S A 59 0.073 -8.369 -0.636 1.00 0.00 S HETATM 821 S2 F3S A 59 2.648 -5.761 -0.357 1.00 0.00 S HETATM 822 S3 F3S A 59 -0.702 -4.929 0.145 1.00 0.00 S HETATM 823 S4 F3S A 59 0.448 -5.849 -3.186 1.00 0.00 S