USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 170:sc= -0.21 (180deg=-0.287) USER MOD Single : A 1 SER OG : rot 155:sc= 0.99 USER MOD Single : A 6 GLN : amide:sc= -0.611 K(o=-0.61,f=-1.2) USER MOD Single : A 7 ASN : amide:sc= -0.0445 X(o=-0.044,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.2) USER MOD Single : A 12 CYS SG : rot 40:sc= 0.891 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.55) USER MOD Single : A 31 GLN : amide:sc= -1.31! C(o=-1.3!,f=-7.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 40 MET CE :methyl 167:sc= -1.93 (180deg=-2.41) USER MOD Single : A 43 ASN : amide:sc=-0.00583 K(o=-0.0058,f=-1.3!) USER MOD Single : A 46 TYR OH : rot 146:sc= 0.327 USER MOD Single : A 50 ASN : amide:sc= -0.244 K(o=-0.24,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.385 7.339 3.209 1.00 0.00 N ATOM 2 CA SER A 1 -12.643 6.141 2.372 1.00 0.00 C ATOM 3 C SER A 1 -11.576 6.068 1.239 1.00 0.00 C ATOM 4 O SER A 1 -11.666 5.270 0.282 1.00 0.00 O ATOM 5 CB SER A 1 -14.085 6.220 1.802 1.00 0.00 C ATOM 6 OG SER A 1 -14.447 5.048 1.084 1.00 0.00 O ATOM 0 H1 SER A 1 -13.184 7.488 3.857 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.514 7.197 3.760 1.00 0.00 H new ATOM 0 H3 SER A 1 -12.275 8.173 2.597 1.00 0.00 H new ATOM 0 HA SER A 1 -12.564 5.231 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 1 -14.789 6.374 2.620 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.166 7.086 1.145 1.00 0.00 H new ATOM 0 HG SER A 1 -15.422 4.949 1.090 1.00 0.00 H new ATOM 11 N VAL A 2 -10.563 6.896 1.378 1.00 0.00 N ATOM 12 CA VAL A 2 -9.453 6.959 0.449 1.00 0.00 C ATOM 13 C VAL A 2 -8.181 6.711 1.260 1.00 0.00 C ATOM 14 O VAL A 2 -8.056 7.240 2.363 1.00 0.00 O ATOM 15 CB VAL A 2 -9.364 8.364 -0.225 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.245 8.409 -1.251 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.693 8.763 -0.858 1.00 0.00 C ATOM 0 H VAL A 2 -10.485 7.556 2.152 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.584 6.218 -0.340 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.136 9.088 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.207 9.400 -1.704 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.294 8.197 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.430 7.663 -2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.596 9.746 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.968 8.032 -1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.466 8.796 -0.090 1.00 0.00 H new ATOM 27 N CYS A 3 -7.267 5.897 0.752 1.00 0.00 N ATOM 28 CA CYS A 3 -6.061 5.606 1.520 1.00 0.00 C ATOM 29 C CYS A 3 -4.935 6.534 1.036 1.00 0.00 C ATOM 30 O CYS A 3 -5.178 7.434 0.216 1.00 0.00 O ATOM 31 CB CYS A 3 -5.635 4.121 1.349 1.00 0.00 C ATOM 32 SG CYS A 3 -4.422 3.814 0.050 1.00 0.00 S ATOM 0 H CYS A 3 -7.330 5.439 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.261 5.775 2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.228 3.765 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.524 3.526 1.141 1.00 0.00 H new ATOM 37 N ALA A 4 -3.730 6.311 1.511 1.00 0.00 N ATOM 38 CA ALA A 4 -2.613 7.101 1.070 1.00 0.00 C ATOM 39 C ALA A 4 -2.033 6.461 -0.191 1.00 0.00 C ATOM 40 O ALA A 4 -1.670 5.308 -0.170 1.00 0.00 O ATOM 41 CB ALA A 4 -1.553 7.156 2.164 1.00 0.00 C ATOM 0 H ALA A 4 -3.504 5.592 2.199 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.938 8.118 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.709 7.756 1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.979 7.605 3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.212 6.146 2.391 1.00 0.00 H new ATOM 47 N ALA A 5 -2.049 7.186 -1.286 1.00 0.00 N ATOM 48 CA ALA A 5 -1.384 6.795 -2.534 1.00 0.00 C ATOM 49 C ALA A 5 -1.576 7.908 -3.513 1.00 0.00 C ATOM 50 O ALA A 5 -2.588 8.604 -3.442 1.00 0.00 O ATOM 51 CB ALA A 5 -1.964 5.493 -3.125 1.00 0.00 C ATOM 0 H ALA A 5 -2.530 8.083 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.330 6.611 -2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.438 5.246 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.840 4.681 -2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.024 5.630 -3.337 1.00 0.00 H new ATOM 57 N GLN A 6 -0.573 8.141 -4.384 1.00 0.00 N ATOM 58 CA GLN A 6 -0.685 9.125 -5.492 1.00 0.00 C ATOM 59 C GLN A 6 -1.996 8.890 -6.239 1.00 0.00 C ATOM 60 O GLN A 6 -2.735 9.810 -6.539 1.00 0.00 O ATOM 61 CB GLN A 6 0.461 8.883 -6.504 1.00 0.00 C ATOM 62 CG GLN A 6 1.854 8.874 -5.927 1.00 0.00 C ATOM 63 CD GLN A 6 2.894 8.518 -6.988 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.431 9.387 -7.648 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.159 7.244 -7.153 1.00 0.00 N ATOM 0 H GLN A 6 0.327 7.663 -4.345 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.641 10.133 -5.080 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.287 7.928 -7.000 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.411 9.655 -7.272 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.082 9.853 -5.506 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.906 8.156 -5.109 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.686 6.546 -6.578 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.838 6.951 -7.856 1.00 0.00 H new ATOM 74 N ASN A 7 -2.263 7.652 -6.483 1.00 0.00 N ATOM 75 CA ASN A 7 -3.468 7.246 -7.147 1.00 0.00 C ATOM 76 C ASN A 7 -4.126 6.123 -6.388 1.00 0.00 C ATOM 77 O ASN A 7 -3.681 4.980 -6.462 1.00 0.00 O ATOM 78 CB ASN A 7 -3.159 6.813 -8.593 1.00 0.00 C ATOM 79 CG ASN A 7 -4.391 6.286 -9.330 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.134 7.029 -9.946 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.584 4.991 -9.293 1.00 0.00 N ATOM 0 H ASN A 7 -1.648 6.880 -6.227 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.155 8.092 -7.179 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.748 7.661 -9.141 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.391 6.040 -8.580 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.374 4.579 -9.789 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.944 4.395 -8.768 1.00 0.00 H new ATOM 88 N CYS A 8 -5.144 6.422 -5.637 1.00 0.00 N ATOM 89 CA CYS A 8 -5.803 5.381 -4.960 1.00 0.00 C ATOM 90 C CYS A 8 -7.032 4.962 -5.719 1.00 0.00 C ATOM 91 O CYS A 8 -7.999 5.710 -5.843 1.00 0.00 O ATOM 92 CB CYS A 8 -6.116 5.678 -3.493 1.00 0.00 C ATOM 93 SG CYS A 8 -6.917 4.273 -2.652 1.00 0.00 S ATOM 0 H CYS A 8 -5.518 7.359 -5.489 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.101 4.548 -4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.193 5.931 -2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.765 6.551 -3.433 1.00 0.00 H new ATOM 98 N GLN A 9 -6.967 3.752 -6.239 1.00 0.00 N ATOM 99 CA GLN A 9 -8.053 3.121 -6.976 1.00 0.00 C ATOM 100 C GLN A 9 -9.244 2.827 -6.062 1.00 0.00 C ATOM 101 O GLN A 9 -10.326 2.511 -6.537 1.00 0.00 O ATOM 102 CB GLN A 9 -7.559 1.791 -7.552 1.00 0.00 C ATOM 103 CG GLN A 9 -6.373 1.886 -8.495 1.00 0.00 C ATOM 104 CD GLN A 9 -5.984 0.517 -9.050 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.822 -0.363 -9.198 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.715 0.325 -9.316 1.00 0.00 N ATOM 0 H GLN A 9 -6.138 3.163 -6.161 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.368 3.803 -7.766 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.291 1.134 -6.724 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.385 1.316 -8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.615 2.558 -9.319 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.523 2.321 -7.969 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.045 1.082 -9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.397 -0.582 -9.659 1.00 0.00 H new ATOM 115 N ARG A 10 -9.018 2.958 -4.746 1.00 0.00 N ATOM 116 CA ARG A 10 -9.992 2.587 -3.706 1.00 0.00 C ATOM 117 C ARG A 10 -10.508 1.139 -3.889 1.00 0.00 C ATOM 118 O ARG A 10 -11.700 0.890 -3.712 1.00 0.00 O ATOM 119 CB ARG A 10 -11.171 3.571 -3.686 1.00 0.00 C ATOM 120 CG ARG A 10 -10.810 4.999 -3.329 1.00 0.00 C ATOM 121 CD ARG A 10 -12.035 5.888 -3.346 1.00 0.00 C ATOM 122 NE ARG A 10 -13.033 5.500 -2.331 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.358 5.556 -2.512 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.862 5.967 -3.674 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.170 5.231 -1.522 1.00 0.00 N ATOM 0 H ARG A 10 -8.145 3.328 -4.369 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.473 2.637 -2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.644 3.567 -4.668 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.913 3.211 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.350 5.026 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.071 5.378 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.732 6.921 -3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.494 5.849 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.690 5.166 -1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.237 6.241 -4.432 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.873 6.007 -3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.787 4.939 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.180 5.273 -1.656 1.00 0.00 H new ATOM 139 N PRO A 11 -9.613 0.131 -4.171 1.00 0.00 N ATOM 140 CA PRO A 11 -10.068 -1.231 -4.432 1.00 0.00 C ATOM 141 C PRO A 11 -10.694 -1.820 -3.195 1.00 0.00 C ATOM 142 O PRO A 11 -10.107 -1.750 -2.090 1.00 0.00 O ATOM 143 CB PRO A 11 -8.784 -1.991 -4.790 1.00 0.00 C ATOM 144 CG PRO A 11 -7.799 -0.924 -5.104 1.00 0.00 C ATOM 145 CD PRO A 11 -8.152 0.216 -4.223 1.00 0.00 C ATOM 0 HA PRO A 11 -10.820 -1.279 -5.219 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.446 -2.613 -3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.938 -2.653 -5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.780 -1.263 -4.917 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.852 -0.639 -6.155 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.704 0.119 -3.234 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.815 1.167 -4.634 1.00 0.00 H new ATOM 153 N CYS A 12 -11.850 -2.398 -3.365 1.00 0.00 N ATOM 154 CA CYS A 12 -12.570 -2.947 -2.280 1.00 0.00 C ATOM 155 C CYS A 12 -12.680 -4.447 -2.411 1.00 0.00 C ATOM 156 O CYS A 12 -13.490 -4.957 -3.189 1.00 0.00 O ATOM 157 CB CYS A 12 -13.950 -2.310 -2.170 1.00 0.00 C ATOM 158 SG CYS A 12 -13.917 -0.510 -1.920 1.00 0.00 S ATOM 0 H CYS A 12 -12.311 -2.496 -4.270 1.00 0.00 H new ATOM 0 HA CYS A 12 -12.021 -2.728 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -14.514 -2.530 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.487 -2.772 -1.341 1.00 0.00 H new ATOM 0 HG CYS A 12 -12.981 0.013 -2.655 1.00 0.00 H new ATOM 164 N LYS A 13 -11.812 -5.127 -1.719 1.00 0.00 N ATOM 165 CA LYS A 13 -11.849 -6.558 -1.583 1.00 0.00 C ATOM 166 C LYS A 13 -11.590 -6.878 -0.162 1.00 0.00 C ATOM 167 O LYS A 13 -10.964 -6.087 0.535 1.00 0.00 O ATOM 168 CB LYS A 13 -10.824 -7.289 -2.465 1.00 0.00 C ATOM 169 CG LYS A 13 -11.076 -7.250 -3.966 1.00 0.00 C ATOM 170 CD LYS A 13 -10.102 -8.188 -4.666 1.00 0.00 C ATOM 171 CE LYS A 13 -10.363 -8.299 -6.154 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.480 -9.308 -6.787 1.00 0.00 N ATOM 0 H LYS A 13 -11.037 -4.691 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.830 -6.901 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.840 -6.861 -2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.785 -8.332 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.102 -7.547 -4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.953 -6.234 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.084 -7.833 -4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.170 -9.178 -4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.405 -8.569 -6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.205 -7.329 -6.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.685 -9.359 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.486 -9.036 -6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.649 -10.238 -6.353 1.00 0.00 H new ATOM 186 N ASP A 14 -12.090 -7.995 0.291 1.00 0.00 N ATOM 187 CA ASP A 14 -11.819 -8.421 1.640 1.00 0.00 C ATOM 188 C ASP A 14 -10.475 -9.074 1.687 1.00 0.00 C ATOM 189 O ASP A 14 -9.696 -8.830 2.599 1.00 0.00 O ATOM 190 CB ASP A 14 -12.900 -9.363 2.166 1.00 0.00 C ATOM 191 CG ASP A 14 -14.244 -8.683 2.283 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.493 -7.985 3.305 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.072 -8.839 1.334 1.00 0.00 O ATOM 0 H ASP A 14 -12.684 -8.625 -0.249 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.823 -7.545 2.288 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.986 -10.222 1.500 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.602 -9.745 3.142 1.00 0.00 H new ATOM 198 N LYS A 15 -10.184 -9.910 0.702 1.00 0.00 N ATOM 199 CA LYS A 15 -8.898 -10.537 0.619 1.00 0.00 C ATOM 200 C LYS A 15 -7.908 -9.619 -0.097 1.00 0.00 C ATOM 201 O LYS A 15 -7.806 -9.650 -1.333 1.00 0.00 O ATOM 202 CB LYS A 15 -9.018 -11.865 -0.135 1.00 0.00 C ATOM 203 CG LYS A 15 -10.070 -12.812 0.432 1.00 0.00 C ATOM 204 CD LYS A 15 -10.175 -14.080 -0.389 1.00 0.00 C ATOM 205 CE LYS A 15 -11.243 -15.002 0.166 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.335 -16.269 -0.581 1.00 0.00 N ATOM 0 H LYS A 15 -10.830 -10.162 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.532 -10.728 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.256 -11.658 -1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.050 -12.366 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.817 -13.064 1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.038 -12.311 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.409 -13.829 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.214 -14.594 -0.395 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.027 -15.215 1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.208 -14.495 0.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.078 -16.865 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.568 -16.070 -1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.424 -16.768 -0.532 1.00 0.00 H new ATOM 220 N VAL A 16 -7.252 -8.749 0.659 1.00 0.00 N ATOM 221 CA VAL A 16 -6.236 -7.846 0.119 1.00 0.00 C ATOM 222 C VAL A 16 -5.454 -7.157 1.233 1.00 0.00 C ATOM 223 O VAL A 16 -5.999 -6.380 2.018 1.00 0.00 O ATOM 224 CB VAL A 16 -6.800 -6.786 -0.887 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.911 -5.987 -0.247 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.684 -5.855 -1.376 1.00 0.00 C ATOM 0 H VAL A 16 -7.406 -8.647 1.662 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.560 -8.483 -0.451 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.206 -7.316 -1.749 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.291 -5.256 -0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.718 -6.658 0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.527 -5.470 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.097 -5.127 -2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.246 -5.334 -0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.914 -6.442 -1.878 1.00 0.00 H new ATOM 236 N ASP A 17 -4.211 -7.507 1.317 1.00 0.00 N ATOM 237 CA ASP A 17 -3.279 -6.933 2.279 1.00 0.00 C ATOM 238 C ASP A 17 -2.844 -5.503 1.910 1.00 0.00 C ATOM 239 O ASP A 17 -2.673 -5.154 0.719 1.00 0.00 O ATOM 240 CB ASP A 17 -2.065 -7.846 2.465 1.00 0.00 C ATOM 241 CG ASP A 17 -2.474 -9.243 2.877 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.585 -9.508 4.097 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.723 -10.069 1.978 1.00 0.00 O ATOM 0 H ASP A 17 -3.790 -8.213 0.713 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.811 -6.858 3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.498 -7.892 1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.403 -7.423 3.221 1.00 0.00 H new ATOM 248 N TRP A 18 -2.656 -4.701 2.942 1.00 0.00 N ATOM 249 CA TRP A 18 -2.310 -3.276 2.855 1.00 0.00 C ATOM 250 C TRP A 18 -0.884 -3.076 3.329 1.00 0.00 C ATOM 251 O TRP A 18 -0.349 -3.924 4.043 1.00 0.00 O ATOM 252 CB TRP A 18 -3.257 -2.461 3.755 1.00 0.00 C ATOM 253 CG TRP A 18 -4.700 -2.478 3.345 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.470 -3.569 3.103 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.550 -1.342 3.181 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.735 -3.193 2.762 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.821 -1.827 2.816 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.360 0.036 3.299 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.894 -0.984 2.568 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.430 0.871 3.058 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.685 0.359 2.696 1.00 0.00 C ATOM 0 H TRP A 18 -2.741 -5.027 3.905 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.407 -2.942 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.181 -2.841 4.774 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.913 -1.427 3.774 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.128 -4.591 3.171 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.494 -3.826 2.508 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.396 0.439 3.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.860 -1.376 2.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.300 1.939 3.150 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.502 1.041 2.515 1.00 0.00 H new ATOM 272 N VAL A 19 -0.266 -1.969 2.954 1.00 0.00 N ATOM 273 CA VAL A 19 1.109 -1.710 3.334 1.00 0.00 C ATOM 274 C VAL A 19 1.232 -0.352 4.007 1.00 0.00 C ATOM 275 O VAL A 19 0.599 0.620 3.596 1.00 0.00 O ATOM 276 CB VAL A 19 2.103 -1.796 2.123 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.165 -3.200 1.578 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.702 -0.824 1.014 1.00 0.00 C ATOM 0 H VAL A 19 -0.695 -1.237 2.388 1.00 0.00 H new ATOM 0 HA VAL A 19 1.387 -2.495 4.037 1.00 0.00 H new ATOM 0 HB VAL A 19 3.092 -1.518 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.860 -3.234 0.739 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.505 -3.879 2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.174 -3.503 1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.408 -0.904 0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.700 -1.068 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.712 0.195 1.402 1.00 0.00 H new ATOM 288 N GLN A 20 1.987 -0.307 5.063 1.00 0.00 N ATOM 289 CA GLN A 20 2.266 0.920 5.780 1.00 0.00 C ATOM 290 C GLN A 20 3.681 1.359 5.444 1.00 0.00 C ATOM 291 O GLN A 20 4.565 0.520 5.320 1.00 0.00 O ATOM 292 CB GLN A 20 2.158 0.682 7.293 1.00 0.00 C ATOM 293 CG GLN A 20 2.418 1.918 8.142 1.00 0.00 C ATOM 294 CD GLN A 20 2.366 1.626 9.627 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.646 0.738 10.067 1.00 0.00 O ATOM 296 NE2 GLN A 20 3.120 2.352 10.407 1.00 0.00 N ATOM 0 H GLN A 20 2.438 -1.129 5.464 1.00 0.00 H new ATOM 0 HA GLN A 20 1.547 1.687 5.491 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.161 0.304 7.519 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.866 -0.096 7.578 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.396 2.328 7.890 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.680 2.683 7.900 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.709 3.084 10.010 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.120 2.187 11.414 1.00 0.00 H new ATOM 305 N CYS A 21 3.906 2.643 5.240 1.00 0.00 N ATOM 306 CA CYS A 21 5.262 3.069 5.005 1.00 0.00 C ATOM 307 C CYS A 21 5.949 3.366 6.325 1.00 0.00 C ATOM 308 O CYS A 21 5.788 4.453 6.920 1.00 0.00 O ATOM 309 CB CYS A 21 5.384 4.227 3.982 1.00 0.00 C ATOM 310 SG CYS A 21 4.662 5.791 4.449 1.00 0.00 S ATOM 0 H CYS A 21 3.198 3.378 5.233 1.00 0.00 H new ATOM 0 HA CYS A 21 5.786 2.241 4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.442 4.389 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.923 3.905 3.048 1.00 0.00 H new ATOM 315 N ASP A 22 6.732 2.411 6.769 1.00 0.00 N ATOM 316 CA ASP A 22 7.430 2.476 8.065 1.00 0.00 C ATOM 317 C ASP A 22 8.696 3.321 7.934 1.00 0.00 C ATOM 318 O ASP A 22 9.574 3.283 8.778 1.00 0.00 O ATOM 319 CB ASP A 22 7.805 1.051 8.583 1.00 0.00 C ATOM 320 CG ASP A 22 6.620 0.176 8.983 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.942 -0.383 8.082 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.374 0.008 10.192 1.00 0.00 O ATOM 0 H ASP A 22 6.915 1.553 6.249 1.00 0.00 H new ATOM 0 HA ASP A 22 6.753 2.935 8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.371 0.536 7.807 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.466 1.156 9.443 1.00 0.00 H new ATOM 327 N GLY A 23 8.743 4.137 6.894 1.00 0.00 N ATOM 328 CA GLY A 23 9.889 4.930 6.630 1.00 0.00 C ATOM 329 C GLY A 23 9.708 6.373 7.044 1.00 0.00 C ATOM 330 O GLY A 23 10.581 7.186 6.810 1.00 0.00 O ATOM 0 H GLY A 23 7.983 4.254 6.224 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.746 4.510 7.157 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.118 4.888 5.565 1.00 0.00 H new ATOM 334 N GLY A 24 8.561 6.716 7.652 1.00 0.00 N ATOM 335 CA GLY A 24 8.393 8.101 8.074 1.00 0.00 C ATOM 336 C GLY A 24 6.951 8.626 8.149 1.00 0.00 C ATOM 337 O GLY A 24 6.653 9.447 8.994 1.00 0.00 O ATOM 0 H GLY A 24 7.781 6.089 7.851 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.849 8.215 9.057 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.952 8.737 7.387 1.00 0.00 H new ATOM 341 N CYS A 25 6.058 8.181 7.263 1.00 0.00 N ATOM 342 CA CYS A 25 4.695 8.744 7.270 1.00 0.00 C ATOM 343 C CYS A 25 3.774 7.869 8.107 1.00 0.00 C ATOM 344 O CYS A 25 2.815 8.353 8.701 1.00 0.00 O ATOM 345 CB CYS A 25 4.113 8.817 5.858 1.00 0.00 C ATOM 346 SG CYS A 25 5.256 9.380 4.589 1.00 0.00 S ATOM 0 H CYS A 25 6.235 7.465 6.559 1.00 0.00 H new ATOM 0 HA CYS A 25 4.763 9.748 7.688 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.746 7.829 5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.252 9.485 5.871 1.00 0.00 H new ATOM 351 N ASP A 26 4.084 6.564 8.138 1.00 0.00 N ATOM 352 CA ASP A 26 3.270 5.544 8.843 1.00 0.00 C ATOM 353 C ASP A 26 1.843 5.461 8.300 1.00 0.00 C ATOM 354 O ASP A 26 0.935 4.955 8.968 1.00 0.00 O ATOM 355 CB ASP A 26 3.275 5.760 10.376 1.00 0.00 C ATOM 356 CG ASP A 26 4.629 5.525 11.008 1.00 0.00 C ATOM 357 OD1 ASP A 26 5.476 6.412 10.940 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.839 4.435 11.579 1.00 0.00 O ATOM 0 H ASP A 26 4.907 6.178 7.676 1.00 0.00 H new ATOM 0 HA ASP A 26 3.744 4.583 8.644 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.952 6.778 10.594 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.547 5.090 10.833 1.00 0.00 H new ATOM 363 N GLU A 27 1.650 5.913 7.070 1.00 0.00 N ATOM 364 CA GLU A 27 0.338 5.865 6.453 1.00 0.00 C ATOM 365 C GLU A 27 0.093 4.528 5.767 1.00 0.00 C ATOM 366 O GLU A 27 1.036 3.759 5.546 1.00 0.00 O ATOM 367 CB GLU A 27 0.102 7.055 5.532 1.00 0.00 C ATOM 368 CG GLU A 27 0.091 8.385 6.275 1.00 0.00 C ATOM 369 CD GLU A 27 -0.198 9.560 5.375 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.747 10.123 4.806 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.385 9.944 5.246 1.00 0.00 O ATOM 0 H GLU A 27 2.382 6.315 6.484 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.404 5.945 7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.880 7.077 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.849 6.925 5.015 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.658 8.347 7.066 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.057 8.533 6.758 1.00 0.00 H new ATOM 378 N TRP A 28 -1.173 4.255 5.445 1.00 0.00 N ATOM 379 CA TRP A 28 -1.591 2.965 4.882 1.00 0.00 C ATOM 380 C TRP A 28 -1.961 3.087 3.412 1.00 0.00 C ATOM 381 O TRP A 28 -2.834 3.889 3.032 1.00 0.00 O ATOM 382 CB TRP A 28 -2.746 2.379 5.702 1.00 0.00 C ATOM 383 CG TRP A 28 -2.349 2.080 7.124 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.206 2.976 8.147 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.049 0.798 7.672 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.822 2.337 9.287 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.718 0.993 9.028 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.021 -0.492 7.144 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.367 -0.056 9.863 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.675 -1.538 7.977 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.348 -1.310 9.324 1.00 0.00 C ATOM 0 H TRP A 28 -1.938 4.919 5.566 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.745 2.280 4.939 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.581 3.080 5.701 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.098 1.464 5.226 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.374 4.040 8.063 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.641 2.784 10.186 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.264 -0.669 6.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.118 0.112 10.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.656 -2.545 7.587 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.075 -2.148 9.949 1.00 0.00 H new ATOM 402 N PHE A 29 -1.291 2.296 2.607 1.00 0.00 N ATOM 403 CA PHE A 29 -1.434 2.301 1.168 1.00 0.00 C ATOM 404 C PHE A 29 -1.961 0.918 0.721 1.00 0.00 C ATOM 405 O PHE A 29 -1.841 -0.069 1.452 1.00 0.00 O ATOM 406 CB PHE A 29 -0.033 2.521 0.507 1.00 0.00 C ATOM 407 CG PHE A 29 0.776 3.713 1.031 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.259 3.722 2.326 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.080 4.802 0.212 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.990 4.770 2.804 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.820 5.865 0.700 1.00 0.00 C ATOM 412 CZ PHE A 29 2.276 5.839 2.003 1.00 0.00 C ATOM 0 H PHE A 29 -0.613 1.612 2.943 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.119 3.095 0.871 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.559 1.616 0.646 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.175 2.647 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.053 2.882 2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.735 4.815 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.345 4.754 3.824 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.040 6.710 0.065 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.858 6.663 2.389 1.00 0.00 H new ATOM 422 N HIS A 30 -2.531 0.852 -0.469 1.00 0.00 N ATOM 423 CA HIS A 30 -2.957 -0.422 -1.071 1.00 0.00 C ATOM 424 C HIS A 30 -1.852 -0.906 -1.948 1.00 0.00 C ATOM 425 O HIS A 30 -1.274 -0.108 -2.669 1.00 0.00 O ATOM 426 CB HIS A 30 -4.206 -0.263 -1.979 1.00 0.00 C ATOM 427 CG HIS A 30 -5.535 -0.105 -1.336 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.152 1.112 -1.249 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.427 -1.019 -0.874 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.371 0.953 -0.752 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.557 -0.336 -0.521 1.00 0.00 N ATOM 0 H HIS A 30 -2.716 1.669 -1.051 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.197 -1.107 -0.258 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.042 0.604 -2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.255 -1.135 -2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.272 -2.085 -0.800 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.088 1.740 -0.568 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.407 -0.753 -0.141 1.00 0.00 H new ATOM 439 N GLN A 31 -1.571 -2.202 -1.922 1.00 0.00 N ATOM 440 CA GLN A 31 -0.545 -2.747 -2.797 1.00 0.00 C ATOM 441 C GLN A 31 -0.807 -2.421 -4.269 1.00 0.00 C ATOM 442 O GLN A 31 0.039 -1.919 -4.928 1.00 0.00 O ATOM 443 CB GLN A 31 -0.299 -4.252 -2.577 1.00 0.00 C ATOM 444 CG GLN A 31 0.377 -4.589 -1.250 1.00 0.00 C ATOM 445 CD GLN A 31 0.631 -6.064 -1.097 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.670 -6.563 -1.487 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.307 -6.762 -0.495 1.00 0.00 N ATOM 0 H GLN A 31 -2.029 -2.883 -1.317 1.00 0.00 H new ATOM 0 HA GLN A 31 0.381 -2.245 -2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.253 -4.776 -2.629 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.317 -4.631 -3.392 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.322 -4.051 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.249 -4.243 -0.428 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.163 -6.304 -0.184 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.178 -7.762 -0.339 1.00 0.00 H new ATOM 456 N VAL A 32 -2.017 -2.644 -4.745 1.00 0.00 N ATOM 457 CA VAL A 32 -2.313 -2.374 -6.164 1.00 0.00 C ATOM 458 C VAL A 32 -2.313 -0.850 -6.488 1.00 0.00 C ATOM 459 O VAL A 32 -1.840 -0.422 -7.538 1.00 0.00 O ATOM 460 CB VAL A 32 -3.672 -3.000 -6.593 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.793 -2.406 -5.794 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.928 -2.760 -8.054 1.00 0.00 C ATOM 0 H VAL A 32 -2.801 -3.001 -4.199 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.511 -2.842 -6.735 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.622 -4.073 -6.409 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.738 -2.853 -6.104 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.629 -2.603 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.829 -1.330 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.883 -3.205 -8.334 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.957 -1.688 -8.247 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.130 -3.213 -8.642 1.00 0.00 H new ATOM 472 N CYS A 33 -2.831 -0.053 -5.559 1.00 0.00 N ATOM 473 CA CYS A 33 -3.000 1.375 -5.802 1.00 0.00 C ATOM 474 C CYS A 33 -1.660 2.122 -5.766 1.00 0.00 C ATOM 475 O CYS A 33 -1.495 3.119 -6.447 1.00 0.00 O ATOM 476 CB CYS A 33 -4.077 2.026 -4.880 1.00 0.00 C ATOM 477 SG CYS A 33 -3.543 2.486 -3.227 1.00 0.00 S ATOM 0 H CYS A 33 -3.139 -0.368 -4.639 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.388 1.473 -6.816 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.457 2.919 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.912 1.332 -4.788 1.00 0.00 H new ATOM 482 N VAL A 34 -0.689 1.619 -4.990 1.00 0.00 N ATOM 483 CA VAL A 34 0.595 2.237 -4.937 1.00 0.00 C ATOM 484 C VAL A 34 1.639 1.373 -5.728 1.00 0.00 C ATOM 485 O VAL A 34 2.844 1.677 -5.759 1.00 0.00 O ATOM 486 CB VAL A 34 1.027 2.447 -3.467 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.664 1.254 -2.843 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.814 3.693 -3.317 1.00 0.00 C ATOM 0 H VAL A 34 -0.791 0.791 -4.403 1.00 0.00 H new ATOM 0 HA VAL A 34 0.544 3.218 -5.410 1.00 0.00 H new ATOM 0 HB VAL A 34 0.113 2.576 -2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.937 1.484 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.963 0.419 -2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.559 0.984 -3.404 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.105 3.816 -2.274 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.708 3.636 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.209 4.545 -3.628 1.00 0.00 H new ATOM 498 N GLY A 35 1.124 0.349 -6.415 1.00 0.00 N ATOM 499 CA GLY A 35 1.948 -0.576 -7.215 1.00 0.00 C ATOM 500 C GLY A 35 2.982 -1.427 -6.443 1.00 0.00 C ATOM 501 O GLY A 35 4.122 -1.549 -6.870 1.00 0.00 O ATOM 0 H GLY A 35 0.127 0.134 -6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.280 -1.253 -7.748 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.480 0.006 -7.968 1.00 0.00 H new ATOM 505 N VAL A 36 2.592 -2.006 -5.332 1.00 0.00 N ATOM 506 CA VAL A 36 3.429 -2.941 -4.587 1.00 0.00 C ATOM 507 C VAL A 36 3.056 -4.358 -4.988 1.00 0.00 C ATOM 508 O VAL A 36 1.891 -4.621 -5.324 1.00 0.00 O ATOM 509 CB VAL A 36 3.185 -2.789 -3.049 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.928 -3.811 -2.222 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.538 -1.419 -2.595 1.00 0.00 C ATOM 0 H VAL A 36 1.678 -1.846 -4.909 1.00 0.00 H new ATOM 0 HA VAL A 36 4.475 -2.732 -4.811 1.00 0.00 H new ATOM 0 HB VAL A 36 2.121 -2.967 -2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.715 -3.649 -1.165 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.607 -4.813 -2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.999 -3.710 -2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.361 -1.334 -1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.590 -1.226 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.922 -0.691 -3.123 1.00 0.00 H new ATOM 521 N SER A 37 4.011 -5.253 -4.972 1.00 0.00 N ATOM 522 CA SER A 37 3.758 -6.631 -5.231 1.00 0.00 C ATOM 523 C SER A 37 3.715 -7.341 -3.884 1.00 0.00 C ATOM 524 O SER A 37 4.361 -6.866 -2.938 1.00 0.00 O ATOM 525 CB SER A 37 4.888 -7.164 -6.112 1.00 0.00 C ATOM 526 OG SER A 37 6.156 -6.859 -5.538 1.00 0.00 O ATOM 0 H SER A 37 4.988 -5.036 -4.777 1.00 0.00 H new ATOM 0 HA SER A 37 2.814 -6.793 -5.751 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.786 -8.243 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.818 -6.726 -7.108 1.00 0.00 H new ATOM 0 HG SER A 37 6.868 -7.209 -6.113 1.00 0.00 H new ATOM 532 N PRO A 38 2.977 -8.478 -3.762 1.00 0.00 N ATOM 533 CA PRO A 38 2.800 -9.202 -2.474 1.00 0.00 C ATOM 534 C PRO A 38 4.131 -9.436 -1.732 1.00 0.00 C ATOM 535 O PRO A 38 4.213 -9.278 -0.513 1.00 0.00 O ATOM 536 CB PRO A 38 2.165 -10.542 -2.901 1.00 0.00 C ATOM 537 CG PRO A 38 2.347 -10.591 -4.385 1.00 0.00 C ATOM 538 CD PRO A 38 2.268 -9.167 -4.842 1.00 0.00 C ATOM 0 HA PRO A 38 2.192 -8.634 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.654 -11.385 -2.414 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.110 -10.585 -2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.307 -11.036 -4.649 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.574 -11.198 -4.856 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.748 -9.019 -5.809 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.238 -8.824 -4.942 1.00 0.00 H new ATOM 546 N GLU A 39 5.160 -9.764 -2.491 1.00 0.00 N ATOM 547 CA GLU A 39 6.480 -10.018 -1.973 1.00 0.00 C ATOM 548 C GLU A 39 7.131 -8.786 -1.368 1.00 0.00 C ATOM 549 O GLU A 39 7.882 -8.895 -0.436 1.00 0.00 O ATOM 550 CB GLU A 39 7.346 -10.565 -3.087 1.00 0.00 C ATOM 551 CG GLU A 39 6.995 -11.969 -3.503 1.00 0.00 C ATOM 552 CD GLU A 39 7.810 -12.429 -4.680 1.00 0.00 C ATOM 553 OE1 GLU A 39 9.029 -12.620 -4.528 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.223 -12.643 -5.758 1.00 0.00 O ATOM 0 H GLU A 39 5.094 -9.862 -3.504 1.00 0.00 H new ATOM 0 HA GLU A 39 6.382 -10.743 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.263 -9.909 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.388 -10.541 -2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.155 -12.646 -2.664 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.936 -12.018 -3.754 1.00 0.00 H new ATOM 561 N MET A 40 6.833 -7.610 -1.861 1.00 0.00 N ATOM 562 CA MET A 40 7.501 -6.456 -1.330 1.00 0.00 C ATOM 563 C MET A 40 6.941 -6.159 0.049 1.00 0.00 C ATOM 564 O MET A 40 7.651 -5.716 0.924 1.00 0.00 O ATOM 565 CB MET A 40 7.408 -5.245 -2.270 1.00 0.00 C ATOM 566 CG MET A 40 8.337 -4.100 -1.849 1.00 0.00 C ATOM 567 SD MET A 40 8.601 -2.820 -3.110 1.00 0.00 S ATOM 568 CE MET A 40 6.947 -2.214 -3.363 1.00 0.00 C ATOM 0 H MET A 40 6.156 -7.432 -2.603 1.00 0.00 H new ATOM 0 HA MET A 40 8.566 -6.670 -1.243 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.658 -5.557 -3.284 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.380 -4.884 -2.292 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.926 -3.629 -0.956 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.304 -4.520 -1.572 1.00 0.00 H new ATOM 0 HE1 MET A 40 6.983 -1.283 -3.929 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.369 -2.954 -3.918 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.474 -2.034 -2.398 1.00 0.00 H new ATOM 578 N ALA A 41 5.657 -6.426 0.220 1.00 0.00 N ATOM 579 CA ALA A 41 4.989 -6.297 1.512 1.00 0.00 C ATOM 580 C ALA A 41 5.554 -7.284 2.575 1.00 0.00 C ATOM 581 O ALA A 41 5.853 -6.889 3.717 1.00 0.00 O ATOM 582 CB ALA A 41 3.467 -6.504 1.346 1.00 0.00 C ATOM 0 H ALA A 41 5.044 -6.739 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 41 5.183 -5.288 1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.979 -6.406 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.070 -5.754 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.277 -7.499 0.943 1.00 0.00 H new ATOM 588 N GLU A 42 5.690 -8.541 2.197 1.00 0.00 N ATOM 589 CA GLU A 42 6.151 -9.578 3.141 1.00 0.00 C ATOM 590 C GLU A 42 7.669 -9.717 3.232 1.00 0.00 C ATOM 591 O GLU A 42 8.195 -10.117 4.273 1.00 0.00 O ATOM 592 CB GLU A 42 5.574 -10.955 2.823 1.00 0.00 C ATOM 593 CG GLU A 42 4.077 -11.109 2.999 1.00 0.00 C ATOM 594 CD GLU A 42 3.662 -12.540 2.736 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.778 -13.379 3.674 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.275 -12.860 1.593 1.00 0.00 O ATOM 0 H GLU A 42 5.494 -8.881 1.255 1.00 0.00 H new ATOM 0 HA GLU A 42 5.780 -9.223 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.825 -11.202 1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.071 -11.690 3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.791 -10.820 4.011 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.553 -10.440 2.317 1.00 0.00 H new ATOM 603 N ASN A 43 8.371 -9.391 2.174 1.00 0.00 N ATOM 604 CA ASN A 43 9.790 -9.666 2.107 1.00 0.00 C ATOM 605 C ASN A 43 10.671 -8.428 2.268 1.00 0.00 C ATOM 606 O ASN A 43 11.803 -8.541 2.731 1.00 0.00 O ATOM 607 CB ASN A 43 10.130 -10.386 0.791 1.00 0.00 C ATOM 608 CG ASN A 43 9.417 -11.728 0.613 1.00 0.00 C ATOM 609 OD1 ASN A 43 8.317 -11.801 0.099 1.00 0.00 O ATOM 610 ND2 ASN A 43 10.048 -12.786 1.029 1.00 0.00 N ATOM 0 H ASN A 43 7.985 -8.935 1.347 1.00 0.00 H new ATOM 0 HA ASN A 43 10.011 -10.310 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.871 -9.735 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.207 -10.550 0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.621 -13.707 0.928 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.970 -12.695 1.456 1.00 0.00 H new ATOM 617 N GLU A 44 10.176 -7.258 1.904 1.00 0.00 N ATOM 618 CA GLU A 44 11.025 -6.060 1.948 1.00 0.00 C ATOM 619 C GLU A 44 10.376 -4.916 2.731 1.00 0.00 C ATOM 620 O GLU A 44 9.240 -5.021 3.180 1.00 0.00 O ATOM 621 CB GLU A 44 11.459 -5.608 0.530 1.00 0.00 C ATOM 622 CG GLU A 44 12.276 -6.660 -0.236 1.00 0.00 C ATOM 623 CD GLU A 44 12.794 -6.169 -1.585 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.012 -6.064 -2.530 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.029 -5.933 -1.708 1.00 0.00 O ATOM 0 H GLU A 44 9.221 -7.103 1.582 1.00 0.00 H new ATOM 0 HA GLU A 44 11.928 -6.340 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.570 -5.360 -0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.049 -4.695 0.615 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.122 -6.968 0.378 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.658 -7.544 -0.394 1.00 0.00 H new ATOM 632 N ASP A 45 11.137 -3.859 2.927 1.00 0.00 N ATOM 633 CA ASP A 45 10.682 -2.688 3.672 1.00 0.00 C ATOM 634 C ASP A 45 9.941 -1.731 2.736 1.00 0.00 C ATOM 635 O ASP A 45 10.530 -1.198 1.791 1.00 0.00 O ATOM 636 CB ASP A 45 11.903 -1.945 4.280 1.00 0.00 C ATOM 637 CG ASP A 45 12.816 -2.832 5.124 1.00 0.00 C ATOM 638 OD1 ASP A 45 13.759 -3.409 4.559 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.603 -2.947 6.362 1.00 0.00 O ATOM 0 H ASP A 45 12.092 -3.781 2.576 1.00 0.00 H new ATOM 0 HA ASP A 45 10.014 -3.017 4.468 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.487 -1.506 3.471 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.543 -1.121 4.897 1.00 0.00 H new ATOM 644 N TYR A 46 8.648 -1.517 2.976 1.00 0.00 N ATOM 645 CA TYR A 46 7.878 -0.586 2.141 1.00 0.00 C ATOM 646 C TYR A 46 8.177 0.894 2.444 1.00 0.00 C ATOM 647 O TYR A 46 7.904 1.413 3.534 1.00 0.00 O ATOM 648 CB TYR A 46 6.334 -0.862 2.121 1.00 0.00 C ATOM 649 CG TYR A 46 5.544 0.202 1.338 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.452 0.174 -0.060 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.924 1.246 1.994 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.765 1.180 -0.745 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.237 2.221 1.302 1.00 0.00 C ATOM 654 CZ TYR A 46 4.170 2.179 -0.050 1.00 0.00 C ATOM 655 OH TYR A 46 3.532 3.167 -0.717 1.00 0.00 O ATOM 0 H TYR A 46 8.117 -1.963 3.724 1.00 0.00 H new ATOM 0 HA TYR A 46 8.235 -0.789 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.151 -1.841 1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.964 -0.901 3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.915 -0.631 -0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.978 1.300 3.071 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.709 1.161 -1.823 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.751 3.021 1.840 1.00 0.00 H new ATOM 0 HH TYR A 46 2.755 3.463 -0.199 1.00 0.00 H new ATOM 665 N ILE A 47 8.740 1.535 1.462 1.00 0.00 N ATOM 666 CA ILE A 47 9.020 2.952 1.488 1.00 0.00 C ATOM 667 C ILE A 47 8.053 3.611 0.478 1.00 0.00 C ATOM 668 O ILE A 47 7.718 3.001 -0.525 1.00 0.00 O ATOM 669 CB ILE A 47 10.495 3.225 1.066 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.483 2.380 1.908 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.821 4.695 1.230 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.455 2.674 3.410 1.00 0.00 C ATOM 0 H ILE A 47 9.027 1.080 0.595 1.00 0.00 H new ATOM 0 HA ILE A 47 8.885 3.356 2.491 1.00 0.00 H new ATOM 0 HB ILE A 47 10.601 2.942 0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.260 1.324 1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.494 2.550 1.537 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.854 4.874 0.932 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.155 5.288 0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.689 4.983 2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.178 2.037 3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.710 3.720 3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.457 2.475 3.801 1.00 0.00 H new ATOM 684 N CYS A 48 7.581 4.821 0.737 1.00 0.00 N ATOM 685 CA CYS A 48 6.617 5.426 -0.172 1.00 0.00 C ATOM 686 C CYS A 48 7.283 6.579 -0.920 1.00 0.00 C ATOM 687 O CYS A 48 8.430 6.895 -0.664 1.00 0.00 O ATOM 688 CB CYS A 48 5.433 6.013 0.597 1.00 0.00 C ATOM 689 SG CYS A 48 5.785 7.619 1.363 1.00 0.00 S ATOM 0 H CYS A 48 7.839 5.390 1.543 1.00 0.00 H new ATOM 0 HA CYS A 48 6.270 4.651 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.588 6.122 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.130 5.309 1.372 1.00 0.00 H new ATOM 694 N ILE A 49 6.525 7.224 -1.796 1.00 0.00 N ATOM 695 CA ILE A 49 6.968 8.380 -2.568 1.00 0.00 C ATOM 696 C ILE A 49 7.514 9.534 -1.664 1.00 0.00 C ATOM 697 O ILE A 49 8.536 10.156 -1.969 1.00 0.00 O ATOM 698 CB ILE A 49 5.815 8.896 -3.468 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.291 10.084 -4.271 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.552 9.225 -2.660 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.281 10.600 -5.246 1.00 0.00 C ATOM 0 H ILE A 49 5.562 6.953 -1.995 1.00 0.00 H new ATOM 0 HA ILE A 49 7.797 8.050 -3.194 1.00 0.00 H new ATOM 0 HB ILE A 49 5.533 8.098 -4.155 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.564 10.887 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.195 9.806 -4.812 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.772 9.582 -3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.205 8.329 -2.146 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.781 9.998 -1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.697 11.452 -5.784 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.025 9.813 -5.955 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.384 10.911 -4.710 1.00 0.00 H new ATOM 713 N ASN A 50 6.849 9.768 -0.540 1.00 0.00 N ATOM 714 CA ASN A 50 7.225 10.847 0.395 1.00 0.00 C ATOM 715 C ASN A 50 8.414 10.437 1.231 1.00 0.00 C ATOM 716 O ASN A 50 9.217 11.259 1.617 1.00 0.00 O ATOM 717 CB ASN A 50 6.050 11.224 1.311 1.00 0.00 C ATOM 718 CG ASN A 50 4.861 11.782 0.554 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.999 11.040 0.095 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.779 13.088 0.455 1.00 0.00 N ATOM 0 H ASN A 50 6.038 9.226 -0.243 1.00 0.00 H new ATOM 0 HA ASN A 50 7.492 11.720 -0.200 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.736 10.343 1.870 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.387 11.961 2.040 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.981 13.515 -0.015 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.514 13.676 0.848 1.00 0.00 H new ATOM 727 N CYS A 51 8.526 9.149 1.489 1.00 0.00 N ATOM 728 CA CYS A 51 9.646 8.617 2.244 1.00 0.00 C ATOM 729 C CYS A 51 10.905 8.507 1.363 1.00 0.00 C ATOM 730 O CYS A 51 12.020 8.657 1.839 1.00 0.00 O ATOM 731 CB CYS A 51 9.312 7.228 2.839 1.00 0.00 C ATOM 732 SG CYS A 51 8.157 7.168 4.245 1.00 0.00 S ATOM 0 H CYS A 51 7.851 8.447 1.185 1.00 0.00 H new ATOM 0 HA CYS A 51 9.842 9.312 3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.901 6.611 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.247 6.763 3.152 1.00 0.00 H new ATOM 737 N ALA A 52 10.703 8.268 0.080 1.00 0.00 N ATOM 738 CA ALA A 52 11.821 8.065 -0.851 1.00 0.00 C ATOM 739 C ALA A 52 12.336 9.396 -1.413 1.00 0.00 C ATOM 740 CB ALA A 52 11.405 7.134 -1.986 1.00 0.00 C ATOM 0 H ALA A 52 9.780 8.208 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 52 12.636 7.603 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.244 6.993 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.106 6.170 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.567 7.573 -2.528 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.982 7.475 3.623 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.322 2.857 -1.775 1.00 0.00 ZN