USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 21 GLN : amide:sc= -0.207 X(o=0.97,f=1) USER MOD Set 1.2: A 54 THR OG1 : rot -52:sc= 1.17 USER MOD Set 2.1: A 1 MET N :NH3+ 129:sc= 0.0946 (180deg=-0.0508) USER MOD Set 2.2: A 14 SER OG : rot 180:sc= -0.0653 USER MOD Set 3.1: A 1 MET CE :methyl -162:sc= -6.5! (180deg=-7.33!) USER MOD Set 3.2: A 8 SER OG : rot 61:sc= 0.654 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 20 TYR OH : rot -45:sc= 1.21 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -157:sc= -1.62 (180deg=-2.95!) USER MOD Single : A 50 SER OG : rot 114:sc= 0.413 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.236 2.944 1.196 1.00 0.00 N ATOM 2 CA MET A 1 -6.129 3.251 2.093 1.00 0.00 C ATOM 3 C MET A 1 -6.642 3.597 3.485 1.00 0.00 C ATOM 4 O MET A 1 -7.829 3.449 3.780 1.00 0.00 O ATOM 5 CB MET A 1 -5.309 4.422 1.545 1.00 0.00 C ATOM 6 CG MET A 1 -6.097 5.720 1.470 1.00 0.00 C ATOM 7 SD MET A 1 -5.091 7.128 0.961 1.00 0.00 S ATOM 8 CE MET A 1 -3.576 6.816 1.863 1.00 0.00 C ATOM 0 H1 MET A 1 -7.143 3.505 0.325 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.220 1.931 0.959 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.136 3.177 1.663 1.00 0.00 H new ATOM 0 HA MET A 1 -5.495 2.367 2.160 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.434 4.572 2.177 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.944 4.168 0.550 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.922 5.598 0.768 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.537 5.928 2.445 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.987 7.732 1.913 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.816 6.483 2.873 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.001 6.043 1.353 1.00 0.00 H new ATOM 18 N ILE A 2 -5.739 4.079 4.330 1.00 0.00 N ATOM 19 CA ILE A 2 -6.082 4.463 5.690 1.00 0.00 C ATOM 20 C ILE A 2 -5.782 5.943 5.907 1.00 0.00 C ATOM 21 O ILE A 2 -4.794 6.462 5.392 1.00 0.00 O ATOM 22 CB ILE A 2 -5.287 3.620 6.714 1.00 0.00 C ATOM 23 CG1 ILE A 2 -5.629 2.135 6.561 1.00 0.00 C ATOM 24 CG2 ILE A 2 -5.558 4.077 8.139 1.00 0.00 C ATOM 25 CD1 ILE A 2 -5.154 1.539 5.256 1.00 0.00 C ATOM 0 H ILE A 2 -4.756 4.213 4.093 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.147 4.282 5.837 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.226 3.764 6.511 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.184 1.581 7.388 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.709 2.009 6.637 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.984 3.464 8.833 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.264 5.121 8.248 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.621 3.974 8.358 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.430 0.485 5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.618 2.068 4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.070 1.633 5.186 1.00 0.00 H new ATOM 37 N PRO A 3 -6.653 6.666 6.624 1.00 0.00 N ATOM 38 CA PRO A 3 -6.412 8.073 6.942 1.00 0.00 C ATOM 39 C PRO A 3 -5.266 8.182 7.921 1.00 0.00 C ATOM 40 O PRO A 3 -4.973 7.221 8.630 1.00 0.00 O ATOM 41 CB PRO A 3 -7.712 8.490 7.618 1.00 0.00 C ATOM 42 CG PRO A 3 -8.103 7.252 8.331 1.00 0.00 C ATOM 43 CD PRO A 3 -7.847 6.156 7.328 1.00 0.00 C ATOM 0 HA PRO A 3 -6.155 8.683 6.076 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.565 9.325 8.303 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.466 8.799 6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.513 7.110 9.237 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.150 7.279 8.634 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.659 5.196 7.810 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.691 6.014 6.653 1.00 0.00 H new ATOM 51 N VAL A 4 -4.615 9.328 7.983 1.00 0.00 N ATOM 52 CA VAL A 4 -3.522 9.472 8.913 1.00 0.00 C ATOM 53 C VAL A 4 -2.433 8.452 8.572 1.00 0.00 C ATOM 54 O VAL A 4 -2.687 7.470 7.872 1.00 0.00 O ATOM 55 CB VAL A 4 -4.053 9.279 10.365 1.00 0.00 C ATOM 56 CG1 VAL A 4 -2.980 8.770 11.323 1.00 0.00 C ATOM 57 CG2 VAL A 4 -4.643 10.582 10.881 1.00 0.00 C ATOM 0 H VAL A 4 -4.819 10.150 7.415 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.088 10.469 8.841 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.828 8.514 10.323 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.407 8.654 12.319 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.608 7.807 10.974 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.158 9.485 11.361 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -5.012 10.438 11.897 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.874 11.355 10.880 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.467 10.889 10.236 1.00 0.00 H new ATOM 67 N ARG A 5 -1.227 8.687 9.069 1.00 0.00 N ATOM 68 CA ARG A 5 -0.096 7.786 8.823 1.00 0.00 C ATOM 69 C ARG A 5 0.512 8.028 7.444 1.00 0.00 C ATOM 70 O ARG A 5 0.306 9.081 6.840 1.00 0.00 O ATOM 71 CB ARG A 5 -0.530 6.320 8.946 1.00 0.00 C ATOM 72 CG ARG A 5 0.341 5.502 9.884 1.00 0.00 C ATOM 73 CD ARG A 5 0.077 5.857 11.338 1.00 0.00 C ATOM 74 NE ARG A 5 -1.264 5.464 11.763 1.00 0.00 N ATOM 75 CZ ARG A 5 -1.639 5.384 13.035 1.00 0.00 C ATOM 76 NH1 ARG A 5 -0.776 5.668 14.002 1.00 0.00 N ATOM 77 NH2 ARG A 5 -2.877 5.021 13.343 1.00 0.00 N ATOM 0 H ARG A 5 -1.000 9.496 9.648 1.00 0.00 H new ATOM 0 HA ARG A 5 0.660 7.997 9.579 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.561 6.284 9.298 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.514 5.861 7.957 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.150 4.440 9.727 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.392 5.675 9.651 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.816 5.366 11.971 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.201 6.931 11.477 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.951 5.238 11.043 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.177 5.948 13.769 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.065 5.606 14.978 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.544 4.802 12.602 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.162 4.960 14.320 1.00 0.00 H new ATOM 91 N CYS A 6 1.266 7.046 6.952 1.00 0.00 N ATOM 92 CA CYS A 6 1.915 7.157 5.652 1.00 0.00 C ATOM 93 C CYS A 6 1.457 6.064 4.704 1.00 0.00 C ATOM 94 O CYS A 6 1.924 4.933 4.772 1.00 0.00 O ATOM 95 CB CYS A 6 3.436 7.110 5.812 1.00 0.00 C ATOM 96 SG CYS A 6 4.303 8.503 5.053 1.00 0.00 S ATOM 0 H CYS A 6 1.441 6.165 7.436 1.00 0.00 H new ATOM 0 HA CYS A 6 1.629 8.116 5.221 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.678 7.081 6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.808 6.183 5.375 1.00 0.00 H new ATOM 101 N LEU A 7 0.547 6.429 3.812 1.00 0.00 N ATOM 102 CA LEU A 7 0.044 5.523 2.797 1.00 0.00 C ATOM 103 C LEU A 7 0.125 6.210 1.443 1.00 0.00 C ATOM 104 O LEU A 7 -0.798 6.130 0.638 1.00 0.00 O ATOM 105 CB LEU A 7 -1.412 5.141 3.084 1.00 0.00 C ATOM 106 CG LEU A 7 -1.678 4.008 4.098 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.438 3.180 4.400 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.245 4.590 5.379 1.00 0.00 C ATOM 0 H LEU A 7 0.138 7.363 3.774 1.00 0.00 H new ATOM 0 HA LEU A 7 0.648 4.615 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.928 6.034 3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.876 4.859 2.139 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.402 3.332 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.688 2.400 5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.073 2.723 3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.336 3.823 4.818 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.431 3.787 6.092 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.532 5.295 5.805 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.180 5.106 5.161 1.00 0.00 H new ATOM 120 N SER A 8 1.205 6.955 1.243 1.00 0.00 N ATOM 121 CA SER A 8 1.413 7.700 0.008 1.00 0.00 C ATOM 122 C SER A 8 2.807 8.318 -0.027 1.00 0.00 C ATOM 123 O SER A 8 3.615 8.004 -0.901 1.00 0.00 O ATOM 124 CB SER A 8 0.355 8.798 -0.132 1.00 0.00 C ATOM 125 OG SER A 8 -0.892 8.258 -0.533 1.00 0.00 O ATOM 0 H SER A 8 1.955 7.059 1.926 1.00 0.00 H new ATOM 0 HA SER A 8 1.322 7.005 -0.826 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.240 9.320 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.687 9.536 -0.862 1.00 0.00 H new ATOM 0 HG SER A 8 -1.203 7.617 0.140 1.00 0.00 H new ATOM 131 N CYS A 9 3.082 9.199 0.931 1.00 0.00 N ATOM 132 CA CYS A 9 4.379 9.865 1.014 1.00 0.00 C ATOM 133 C CYS A 9 4.560 10.896 -0.101 1.00 0.00 C ATOM 134 O CYS A 9 5.634 11.480 -0.242 1.00 0.00 O ATOM 135 CB CYS A 9 5.507 8.833 0.949 1.00 0.00 C ATOM 136 SG CYS A 9 6.693 8.949 2.310 1.00 0.00 S ATOM 0 H CYS A 9 2.423 9.469 1.662 1.00 0.00 H new ATOM 0 HA CYS A 9 4.417 10.391 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.071 7.834 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.040 8.952 0.006 1.00 0.00 H new ATOM 141 N GLY A 10 3.511 11.124 -0.891 1.00 0.00 N ATOM 142 CA GLY A 10 3.596 12.089 -1.971 1.00 0.00 C ATOM 143 C GLY A 10 2.528 11.877 -3.021 1.00 0.00 C ATOM 144 O GLY A 10 1.952 12.837 -3.533 1.00 0.00 O ATOM 0 H GLY A 10 2.608 10.658 -0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.505 13.096 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.579 12.022 -2.438 1.00 0.00 H new ATOM 148 N LYS A 11 2.263 10.617 -3.347 1.00 0.00 N ATOM 149 CA LYS A 11 1.261 10.286 -4.351 1.00 0.00 C ATOM 150 C LYS A 11 0.222 9.315 -3.800 1.00 0.00 C ATOM 151 O LYS A 11 0.482 8.593 -2.838 1.00 0.00 O ATOM 152 CB LYS A 11 1.927 9.692 -5.591 1.00 0.00 C ATOM 153 CG LYS A 11 1.869 10.611 -6.796 1.00 0.00 C ATOM 154 CD LYS A 11 2.422 11.981 -6.459 1.00 0.00 C ATOM 155 CE LYS A 11 2.796 12.756 -7.711 1.00 0.00 C ATOM 156 NZ LYS A 11 2.638 14.225 -7.526 1.00 0.00 N ATOM 0 H LYS A 11 2.728 9.810 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 11 0.750 11.208 -4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.969 9.466 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.443 8.747 -5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.439 10.177 -7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.838 10.705 -7.138 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.682 12.543 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.299 11.873 -5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.829 12.534 -7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.172 12.426 -8.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.904 14.716 -8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.647 14.441 -7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.253 14.545 -6.751 1.00 0.00 H new ATOM 170 N PRO A 12 -0.975 9.288 -4.409 1.00 0.00 N ATOM 171 CA PRO A 12 -2.066 8.409 -3.974 1.00 0.00 C ATOM 172 C PRO A 12 -1.722 6.933 -4.150 1.00 0.00 C ATOM 173 O PRO A 12 -1.141 6.538 -5.161 1.00 0.00 O ATOM 174 CB PRO A 12 -3.239 8.799 -4.884 1.00 0.00 C ATOM 175 CG PRO A 12 -2.864 10.122 -5.463 1.00 0.00 C ATOM 176 CD PRO A 12 -1.368 10.118 -5.558 1.00 0.00 C ATOM 0 HA PRO A 12 -2.283 8.530 -2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.393 8.056 -5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.169 8.866 -4.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.318 10.262 -6.444 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.213 10.938 -4.831 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.023 9.694 -6.501 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.955 11.124 -5.491 1.00 0.00 H new ATOM 184 N VAL A 13 -2.084 6.124 -3.160 1.00 0.00 N ATOM 185 CA VAL A 13 -1.810 4.693 -3.205 1.00 0.00 C ATOM 186 C VAL A 13 -3.092 3.893 -3.430 1.00 0.00 C ATOM 187 O VAL A 13 -3.052 2.767 -3.926 1.00 0.00 O ATOM 188 CB VAL A 13 -1.119 4.212 -1.911 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.102 5.068 -1.614 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.085 4.234 -0.733 1.00 0.00 C ATOM 0 H VAL A 13 -2.567 6.435 -2.317 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.136 4.523 -4.045 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.796 3.182 -2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.579 4.717 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.808 4.995 -2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.204 6.107 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.572 3.890 0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.446 5.251 -0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.929 3.577 -0.942 1.00 0.00 H new ATOM 200 N SER A 14 -4.227 4.483 -3.064 1.00 0.00 N ATOM 201 CA SER A 14 -5.519 3.825 -3.225 1.00 0.00 C ATOM 202 C SER A 14 -5.742 3.400 -4.673 1.00 0.00 C ATOM 203 O SER A 14 -6.192 2.286 -4.940 1.00 0.00 O ATOM 204 CB SER A 14 -6.648 4.756 -2.779 1.00 0.00 C ATOM 205 OG SER A 14 -6.281 5.487 -1.621 1.00 0.00 O ATOM 0 H SER A 14 -4.277 5.416 -2.654 1.00 0.00 H new ATOM 0 HA SER A 14 -5.521 2.932 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.894 5.447 -3.586 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.545 4.172 -2.575 1.00 0.00 H new ATOM 0 HG SER A 14 -7.019 6.075 -1.358 1.00 0.00 H new ATOM 211 N ALA A 15 -5.436 4.297 -5.603 1.00 0.00 N ATOM 212 CA ALA A 15 -5.607 4.012 -7.023 1.00 0.00 C ATOM 213 C ALA A 15 -4.674 2.894 -7.475 1.00 0.00 C ATOM 214 O ALA A 15 -5.017 2.101 -8.352 1.00 0.00 O ATOM 215 CB ALA A 15 -5.369 5.269 -7.847 1.00 0.00 C ATOM 0 H ALA A 15 -5.069 5.227 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.633 3.678 -7.180 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.500 5.041 -8.905 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.082 6.039 -7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.354 5.629 -7.677 1.00 0.00 H new ATOM 221 N TYR A 16 -3.493 2.835 -6.867 1.00 0.00 N ATOM 222 CA TYR A 16 -2.509 1.818 -7.206 1.00 0.00 C ATOM 223 C TYR A 16 -2.758 0.532 -6.426 1.00 0.00 C ATOM 224 O TYR A 16 -2.376 -0.557 -6.859 1.00 0.00 O ATOM 225 CB TYR A 16 -1.105 2.339 -6.915 1.00 0.00 C ATOM 226 CG TYR A 16 -0.463 3.044 -8.088 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.070 2.323 -9.150 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.393 4.431 -8.135 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.657 2.965 -10.224 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.194 5.080 -9.207 1.00 0.00 C ATOM 231 CZ TYR A 16 0.716 4.342 -10.248 1.00 0.00 C ATOM 232 OH TYR A 16 1.300 4.984 -11.316 1.00 0.00 O ATOM 0 H TYR A 16 -3.196 3.482 -6.136 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.601 1.594 -8.269 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.150 3.026 -6.070 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.472 1.504 -6.614 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.025 1.244 -9.136 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.803 5.012 -7.322 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.068 2.390 -11.041 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.243 6.159 -9.228 1.00 0.00 H new ATOM 0 HH TYR A 16 1.258 5.953 -11.178 1.00 0.00 H new ATOM 242 N PHE A 17 -3.410 0.662 -5.271 1.00 0.00 N ATOM 243 CA PHE A 17 -3.722 -0.493 -4.431 1.00 0.00 C ATOM 244 C PHE A 17 -4.274 -1.639 -5.272 1.00 0.00 C ATOM 245 O PHE A 17 -4.096 -2.812 -4.942 1.00 0.00 O ATOM 246 CB PHE A 17 -4.730 -0.108 -3.342 1.00 0.00 C ATOM 247 CG PHE A 17 -4.105 0.382 -2.061 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.802 0.862 -2.037 1.00 0.00 C ATOM 249 CD2 PHE A 17 -4.830 0.373 -0.880 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.235 1.311 -0.858 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.268 0.825 0.300 1.00 0.00 C ATOM 252 CZ PHE A 17 -2.971 1.295 0.310 1.00 0.00 C ATOM 0 H PHE A 17 -3.732 1.554 -4.896 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.799 -0.825 -3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.388 0.669 -3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.355 -0.973 -3.120 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.225 0.885 -2.950 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.847 0.008 -0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.218 1.674 -0.851 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.844 0.810 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.532 1.650 1.231 1.00 0.00 H new ATOM 262 N ASN A 18 -4.926 -1.288 -6.378 1.00 0.00 N ATOM 263 CA ASN A 18 -5.467 -2.283 -7.290 1.00 0.00 C ATOM 264 C ASN A 18 -4.344 -3.155 -7.840 1.00 0.00 C ATOM 265 O ASN A 18 -4.466 -4.378 -7.899 1.00 0.00 O ATOM 266 CB ASN A 18 -6.215 -1.604 -8.438 1.00 0.00 C ATOM 267 CG ASN A 18 -7.648 -2.080 -8.556 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.887 -3.018 -9.464 1.00 0.00 O flip ATOM 269 ND2 ASN A 18 -8.532 -1.610 -7.839 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.091 -0.322 -6.661 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.168 -2.912 -6.742 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.205 -0.525 -8.286 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.692 -1.799 -9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.304 -0.890 -7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.493 -1.941 -7.930 1.00 0.00 H new ATOM 276 N GLU A 19 -3.242 -2.514 -8.220 1.00 0.00 N ATOM 277 CA GLU A 19 -2.081 -3.233 -8.726 1.00 0.00 C ATOM 278 C GLU A 19 -1.657 -4.301 -7.729 1.00 0.00 C ATOM 279 O GLU A 19 -1.472 -5.466 -8.087 1.00 0.00 O ATOM 280 CB GLU A 19 -0.921 -2.267 -8.979 1.00 0.00 C ATOM 281 CG GLU A 19 -0.030 -2.676 -10.140 1.00 0.00 C ATOM 282 CD GLU A 19 -0.654 -2.373 -11.488 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.104 -1.226 -11.690 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.695 -3.285 -12.341 1.00 0.00 O ATOM 0 H GLU A 19 -3.131 -1.501 -8.187 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.350 -3.709 -9.669 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.323 -1.273 -9.173 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.316 -2.195 -8.075 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.925 -2.157 -10.061 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.181 -3.743 -10.073 1.00 0.00 H new ATOM 291 N TYR A 20 -1.528 -3.899 -6.470 1.00 0.00 N ATOM 292 CA TYR A 20 -1.162 -4.826 -5.406 1.00 0.00 C ATOM 293 C TYR A 20 -2.098 -6.029 -5.413 1.00 0.00 C ATOM 294 O TYR A 20 -1.656 -7.177 -5.398 1.00 0.00 O ATOM 295 CB TYR A 20 -1.217 -4.116 -4.051 1.00 0.00 C ATOM 296 CG TYR A 20 -1.083 -5.040 -2.860 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.188 -5.701 -2.341 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.148 -5.235 -2.245 1.00 0.00 C ATOM 299 CE1 TYR A 20 -2.069 -6.541 -1.248 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.274 -6.071 -1.151 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.836 -6.723 -0.658 1.00 0.00 C ATOM 302 OH TYR A 20 -0.715 -7.558 0.429 1.00 0.00 O ATOM 0 H TYR A 20 -1.671 -2.938 -6.161 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.144 -5.177 -5.576 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.421 -3.372 -4.011 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.161 -3.577 -3.974 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.156 -5.557 -2.798 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.020 -4.725 -2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.937 -7.052 -0.859 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.238 -6.213 -0.685 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.445 -7.383 1.059 1.00 0.00 H new ATOM 312 N GLN A 21 -3.396 -5.751 -5.467 1.00 0.00 N ATOM 313 CA GLN A 21 -4.403 -6.805 -5.505 1.00 0.00 C ATOM 314 C GLN A 21 -4.205 -7.693 -6.728 1.00 0.00 C ATOM 315 O GLN A 21 -4.100 -8.915 -6.613 1.00 0.00 O ATOM 316 CB GLN A 21 -5.808 -6.196 -5.525 1.00 0.00 C ATOM 317 CG GLN A 21 -6.912 -7.218 -5.735 1.00 0.00 C ATOM 318 CD GLN A 21 -8.281 -6.688 -5.357 1.00 0.00 C ATOM 319 OE1 GLN A 21 -9.227 -6.764 -6.141 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.394 -6.146 -4.149 1.00 0.00 N ATOM 0 H GLN A 21 -3.776 -4.804 -5.485 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.293 -7.416 -4.609 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.982 -5.674 -4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.860 -5.450 -6.318 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.922 -7.526 -6.781 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.695 -8.107 -5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.584 -6.104 -3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.291 -5.772 -3.840 1.00 0.00 H new ATOM 329 N ARG A 22 -4.147 -7.069 -7.902 1.00 0.00 N ATOM 330 CA ARG A 22 -3.949 -7.797 -9.148 1.00 0.00 C ATOM 331 C ARG A 22 -2.704 -8.674 -9.071 1.00 0.00 C ATOM 332 O ARG A 22 -2.757 -9.873 -9.340 1.00 0.00 O ATOM 333 CB ARG A 22 -3.818 -6.819 -10.316 1.00 0.00 C ATOM 334 CG ARG A 22 -5.141 -6.200 -10.741 1.00 0.00 C ATOM 335 CD ARG A 22 -5.151 -5.870 -12.226 1.00 0.00 C ATOM 336 NE ARG A 22 -6.139 -4.844 -12.551 1.00 0.00 N ATOM 337 CZ ARG A 22 -6.026 -3.572 -12.184 1.00 0.00 C ATOM 338 NH1 ARG A 22 -4.973 -3.173 -11.483 1.00 0.00 N ATOM 339 NH2 ARG A 22 -6.966 -2.698 -12.517 1.00 0.00 N ATOM 0 H ARG A 22 -4.235 -6.059 -8.014 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.817 -8.436 -9.309 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.127 -6.024 -10.038 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.379 -7.339 -11.167 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.955 -6.888 -10.515 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.321 -5.293 -10.164 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.161 -5.529 -12.528 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.365 -6.774 -12.797 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.961 -5.119 -13.089 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.249 -3.843 -11.225 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.888 -2.196 -11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.777 -3.002 -13.056 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.878 -1.722 -12.235 1.00 0.00 H new ATOM 353 N ARG A 23 -1.584 -8.064 -8.699 1.00 0.00 N ATOM 354 CA ARG A 23 -0.323 -8.786 -8.586 1.00 0.00 C ATOM 355 C ARG A 23 -0.432 -9.930 -7.584 1.00 0.00 C ATOM 356 O ARG A 23 -0.348 -11.101 -7.952 1.00 0.00 O ATOM 357 CB ARG A 23 0.798 -7.844 -8.194 1.00 0.00 C ATOM 358 CG ARG A 23 1.771 -7.626 -9.333 1.00 0.00 C ATOM 359 CD ARG A 23 1.402 -6.399 -10.146 1.00 0.00 C ATOM 360 NE ARG A 23 2.315 -6.184 -11.266 1.00 0.00 N ATOM 361 CZ ARG A 23 2.311 -6.924 -12.370 1.00 0.00 C ATOM 362 NH1 ARG A 23 1.449 -7.923 -12.499 1.00 0.00 N ATOM 363 NH2 ARG A 23 3.170 -6.663 -13.346 1.00 0.00 N ATOM 0 H ARG A 23 -1.524 -7.072 -8.471 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.093 -9.213 -9.562 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.378 -6.887 -7.886 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.330 -8.250 -7.334 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.780 -7.512 -8.936 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.780 -8.504 -9.979 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.385 -6.508 -10.524 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.409 -5.521 -9.500 1.00 0.00 H new ATOM 0 HE ARG A 23 2.992 -5.425 -11.197 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.787 -8.125 -11.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.448 -8.489 -13.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.834 -5.894 -13.249 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.167 -7.231 -14.193 1.00 0.00 H new ATOM 377 N VAL A 24 -0.632 -9.584 -6.314 1.00 0.00 N ATOM 378 CA VAL A 24 -0.765 -10.586 -5.259 1.00 0.00 C ATOM 379 C VAL A 24 -1.751 -11.678 -5.663 1.00 0.00 C ATOM 380 O VAL A 24 -1.560 -12.851 -5.343 1.00 0.00 O ATOM 381 CB VAL A 24 -1.232 -9.950 -3.936 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.369 -11.007 -2.851 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.274 -8.852 -3.501 1.00 0.00 C ATOM 0 H VAL A 24 -0.705 -8.619 -5.991 1.00 0.00 H new ATOM 0 HA VAL A 24 0.221 -11.026 -5.112 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.212 -9.502 -4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.700 -10.537 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.101 -11.753 -3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.405 -11.489 -2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.622 -8.416 -2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.721 -9.273 -3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.234 -8.079 -4.269 1.00 0.00 H new ATOM 393 N ALA A 25 -2.804 -11.282 -6.369 1.00 0.00 N ATOM 394 CA ALA A 25 -3.820 -12.222 -6.823 1.00 0.00 C ATOM 395 C ALA A 25 -3.192 -13.362 -7.619 1.00 0.00 C ATOM 396 O ALA A 25 -3.398 -14.535 -7.311 1.00 0.00 O ATOM 397 CB ALA A 25 -4.865 -11.504 -7.662 1.00 0.00 C ATOM 0 H ALA A 25 -2.976 -10.314 -6.640 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.306 -12.649 -5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.618 -12.218 -7.995 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.341 -10.727 -7.064 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.386 -11.051 -8.530 1.00 0.00 H new ATOM 403 N ASP A 26 -2.427 -13.005 -8.646 1.00 0.00 N ATOM 404 CA ASP A 26 -1.769 -13.996 -9.490 1.00 0.00 C ATOM 405 C ASP A 26 -0.638 -14.688 -8.738 1.00 0.00 C ATOM 406 O ASP A 26 -0.476 -15.905 -8.822 1.00 0.00 O ATOM 407 CB ASP A 26 -1.224 -13.332 -10.756 1.00 0.00 C ATOM 408 CG ASP A 26 -0.993 -14.326 -11.878 1.00 0.00 C ATOM 409 OD1 ASP A 26 0.105 -14.919 -11.929 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.910 -14.511 -12.705 1.00 0.00 O ATOM 0 H ASP A 26 -2.248 -12.037 -8.914 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.507 -14.748 -9.769 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.924 -12.566 -11.091 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.286 -12.827 -10.523 1.00 0.00 H new ATOM 415 N GLY A 27 0.143 -13.905 -8.000 1.00 0.00 N ATOM 416 CA GLY A 27 1.247 -14.462 -7.240 1.00 0.00 C ATOM 417 C GLY A 27 2.536 -13.684 -7.421 1.00 0.00 C ATOM 418 O GLY A 27 3.616 -14.271 -7.487 1.00 0.00 O ATOM 0 H GLY A 27 0.031 -12.895 -7.915 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.983 -14.478 -6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.406 -15.496 -7.544 1.00 0.00 H new ATOM 422 N GLU A 28 2.426 -12.361 -7.494 1.00 0.00 N ATOM 423 CA GLU A 28 3.591 -11.509 -7.670 1.00 0.00 C ATOM 424 C GLU A 28 4.025 -10.892 -6.346 1.00 0.00 C ATOM 425 O GLU A 28 3.194 -10.584 -5.491 1.00 0.00 O ATOM 426 CB GLU A 28 3.287 -10.403 -8.682 1.00 0.00 C ATOM 427 CG GLU A 28 3.054 -10.918 -10.093 1.00 0.00 C ATOM 428 CD GLU A 28 4.000 -10.300 -11.103 1.00 0.00 C ATOM 429 OE1 GLU A 28 3.925 -9.072 -11.315 1.00 0.00 O ATOM 430 OE2 GLU A 28 4.817 -11.045 -11.684 1.00 0.00 O ATOM 0 H GLU A 28 1.541 -11.858 -7.434 1.00 0.00 H new ATOM 0 HA GLU A 28 4.407 -12.127 -8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.404 -9.854 -8.354 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.116 -9.695 -8.695 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.173 -12.001 -10.105 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.026 -10.707 -10.387 1.00 0.00 H new ATOM 437 N ASP A 29 5.331 -10.711 -6.185 1.00 0.00 N ATOM 438 CA ASP A 29 5.876 -10.115 -4.971 1.00 0.00 C ATOM 439 C ASP A 29 5.373 -8.680 -4.808 1.00 0.00 C ATOM 440 O ASP A 29 5.724 -7.804 -5.597 1.00 0.00 O ATOM 441 CB ASP A 29 7.405 -10.126 -5.018 1.00 0.00 C ATOM 442 CG ASP A 29 8.019 -10.773 -3.792 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.389 -10.721 -2.715 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.132 -11.328 -3.908 1.00 0.00 O ATOM 0 H ASP A 29 6.032 -10.968 -6.880 1.00 0.00 H new ATOM 0 HA ASP A 29 5.541 -10.704 -4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.734 -10.660 -5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.770 -9.103 -5.106 1.00 0.00 H new ATOM 449 N PRO A 30 4.530 -8.418 -3.792 1.00 0.00 N ATOM 450 CA PRO A 30 3.983 -7.080 -3.556 1.00 0.00 C ATOM 451 C PRO A 30 5.072 -6.017 -3.485 1.00 0.00 C ATOM 452 O PRO A 30 4.892 -4.899 -3.971 1.00 0.00 O ATOM 453 CB PRO A 30 3.268 -7.210 -2.212 1.00 0.00 C ATOM 454 CG PRO A 30 2.947 -8.659 -2.088 1.00 0.00 C ATOM 455 CD PRO A 30 4.050 -9.395 -2.799 1.00 0.00 C ATOM 0 HA PRO A 30 3.326 -6.762 -4.366 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.903 -6.874 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.364 -6.601 -2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 30 2.892 -8.957 -1.041 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.978 -8.883 -2.535 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.843 -9.692 -2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.684 -10.305 -3.275 1.00 0.00 H new ATOM 463 N LYS A 31 6.210 -6.373 -2.893 1.00 0.00 N ATOM 464 CA LYS A 31 7.333 -5.447 -2.780 1.00 0.00 C ATOM 465 C LYS A 31 7.625 -4.797 -4.127 1.00 0.00 C ATOM 466 O LYS A 31 7.863 -3.592 -4.209 1.00 0.00 O ATOM 467 CB LYS A 31 8.575 -6.173 -2.265 1.00 0.00 C ATOM 468 CG LYS A 31 9.079 -5.646 -0.930 1.00 0.00 C ATOM 469 CD LYS A 31 9.961 -6.664 -0.225 1.00 0.00 C ATOM 470 CE LYS A 31 11.328 -6.085 0.104 1.00 0.00 C ATOM 471 NZ LYS A 31 12.371 -6.544 -0.854 1.00 0.00 N ATOM 0 H LYS A 31 6.378 -7.293 -2.486 1.00 0.00 H new ATOM 0 HA LYS A 31 7.064 -4.667 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.350 -7.235 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.370 -6.084 -3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.641 -4.726 -1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.231 -5.395 -0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.475 -6.995 0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.080 -7.544 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.274 -4.996 0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.611 -6.376 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.288 -6.127 -0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.441 -7.581 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.114 -6.245 -1.816 1.00 0.00 H new ATOM 485 N ASP A 32 7.569 -5.599 -5.184 1.00 0.00 N ATOM 486 CA ASP A 32 7.767 -5.091 -6.532 1.00 0.00 C ATOM 487 C ASP A 32 6.615 -4.170 -6.904 1.00 0.00 C ATOM 488 O ASP A 32 6.812 -3.123 -7.522 1.00 0.00 O ATOM 489 CB ASP A 32 7.854 -6.245 -7.532 1.00 0.00 C ATOM 490 CG ASP A 32 9.050 -6.121 -8.456 1.00 0.00 C ATOM 491 OD1 ASP A 32 10.185 -6.349 -7.990 1.00 0.00 O ATOM 492 OD2 ASP A 32 8.850 -5.797 -9.645 1.00 0.00 O ATOM 0 H ASP A 32 7.388 -6.602 -5.132 1.00 0.00 H new ATOM 0 HA ASP A 32 8.703 -4.533 -6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.914 -7.188 -6.989 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.941 -6.277 -8.126 1.00 0.00 H new ATOM 497 N VAL A 33 5.413 -4.558 -6.492 1.00 0.00 N ATOM 498 CA VAL A 33 4.226 -3.758 -6.750 1.00 0.00 C ATOM 499 C VAL A 33 4.359 -2.384 -6.111 1.00 0.00 C ATOM 500 O VAL A 33 4.119 -1.370 -6.757 1.00 0.00 O ATOM 501 CB VAL A 33 2.949 -4.438 -6.217 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.721 -3.587 -6.521 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.803 -5.836 -6.801 1.00 0.00 C ATOM 0 H VAL A 33 5.237 -5.422 -5.978 1.00 0.00 H new ATOM 0 HA VAL A 33 4.140 -3.657 -7.832 1.00 0.00 H new ATOM 0 HB VAL A 33 3.034 -4.532 -5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.830 -4.084 -6.137 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.827 -2.612 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.627 -3.456 -7.599 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.896 -6.300 -6.413 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.741 -5.772 -7.887 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.667 -6.439 -6.521 1.00 0.00 H new ATOM 513 N LEU A 34 4.746 -2.355 -4.834 1.00 0.00 N ATOM 514 CA LEU A 34 4.914 -1.091 -4.118 1.00 0.00 C ATOM 515 C LEU A 34 5.736 -0.114 -4.945 1.00 0.00 C ATOM 516 O LEU A 34 5.394 1.064 -5.057 1.00 0.00 O ATOM 517 CB LEU A 34 5.587 -1.320 -2.765 1.00 0.00 C ATOM 518 CG LEU A 34 4.649 -1.757 -1.637 1.00 0.00 C ATOM 519 CD1 LEU A 34 3.802 -0.585 -1.160 1.00 0.00 C ATOM 520 CD2 LEU A 34 3.759 -2.897 -2.097 1.00 0.00 C ATOM 0 H LEU A 34 4.947 -3.187 -4.279 1.00 0.00 H new ATOM 0 HA LEU A 34 3.925 -0.666 -3.949 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.362 -2.077 -2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.086 -0.399 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 34 5.257 -2.106 -0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.142 -0.916 -0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.453 0.208 -0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.204 -0.207 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.099 -3.195 -1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.161 -2.571 -2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.377 -3.745 -2.391 1.00 0.00 H new ATOM 532 N ASP A 35 6.811 -0.617 -5.543 1.00 0.00 N ATOM 533 CA ASP A 35 7.653 0.208 -6.394 1.00 0.00 C ATOM 534 C ASP A 35 6.824 0.791 -7.530 1.00 0.00 C ATOM 535 O ASP A 35 7.059 1.913 -7.978 1.00 0.00 O ATOM 536 CB ASP A 35 8.814 -0.613 -6.958 1.00 0.00 C ATOM 537 CG ASP A 35 10.067 0.217 -7.161 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.031 1.153 -7.986 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.083 -0.071 -6.495 1.00 0.00 O ATOM 0 H ASP A 35 7.116 -1.586 -5.454 1.00 0.00 H new ATOM 0 HA ASP A 35 8.064 1.022 -5.797 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.034 -1.438 -6.281 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.515 -1.053 -7.909 1.00 0.00 H new ATOM 544 N ASP A 36 5.838 0.018 -7.977 1.00 0.00 N ATOM 545 CA ASP A 36 4.940 0.449 -9.042 1.00 0.00 C ATOM 546 C ASP A 36 3.825 1.321 -8.476 1.00 0.00 C ATOM 547 O ASP A 36 3.437 2.323 -9.077 1.00 0.00 O ATOM 548 CB ASP A 36 4.340 -0.767 -9.752 1.00 0.00 C ATOM 549 CG ASP A 36 5.048 -1.084 -11.053 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.567 -0.144 -11.692 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.082 -2.273 -11.436 1.00 0.00 O ATOM 0 H ASP A 36 5.641 -0.915 -7.615 1.00 0.00 H new ATOM 0 HA ASP A 36 5.513 1.034 -9.762 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.394 -1.633 -9.092 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.284 -0.583 -9.951 1.00 0.00 H new ATOM 556 N LEU A 37 3.318 0.931 -7.310 1.00 0.00 N ATOM 557 CA LEU A 37 2.261 1.675 -6.638 1.00 0.00 C ATOM 558 C LEU A 37 2.617 3.149 -6.553 1.00 0.00 C ATOM 559 O LEU A 37 1.744 4.016 -6.582 1.00 0.00 O ATOM 560 CB LEU A 37 2.044 1.124 -5.230 1.00 0.00 C ATOM 561 CG LEU A 37 1.023 -0.014 -5.122 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.600 -1.191 -4.351 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.247 0.485 -4.454 1.00 0.00 C ATOM 0 H LEU A 37 3.626 0.098 -6.809 1.00 0.00 H new ATOM 0 HA LEU A 37 1.344 1.564 -7.217 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.000 0.770 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.723 1.941 -4.584 1.00 0.00 H new ATOM 0 HG LEU A 37 0.782 -0.355 -6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.856 -1.985 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.486 -1.564 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.872 -0.869 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.965 -0.332 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.013 0.851 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.675 1.294 -5.045 1.00 0.00 H new ATOM 575 N GLY A 38 3.911 3.427 -6.438 1.00 0.00 N ATOM 576 CA GLY A 38 4.361 4.796 -6.337 1.00 0.00 C ATOM 577 C GLY A 38 4.782 5.159 -4.929 1.00 0.00 C ATOM 578 O GLY A 38 5.849 5.733 -4.719 1.00 0.00 O ATOM 0 H GLY A 38 4.653 2.727 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.199 4.952 -7.016 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.562 5.464 -6.659 1.00 0.00 H new ATOM 582 N LEU A 39 3.943 4.798 -3.961 1.00 0.00 N ATOM 583 CA LEU A 39 4.208 5.094 -2.550 1.00 0.00 C ATOM 584 C LEU A 39 5.677 4.868 -2.195 1.00 0.00 C ATOM 585 O LEU A 39 6.151 3.732 -2.153 1.00 0.00 O ATOM 586 CB LEU A 39 3.318 4.248 -1.624 1.00 0.00 C ATOM 587 CG LEU A 39 2.609 3.048 -2.270 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.613 2.110 -2.920 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.780 2.309 -1.235 1.00 0.00 C ATOM 0 H LEU A 39 3.070 4.298 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 39 3.972 6.147 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.932 3.880 -0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.560 4.900 -1.189 1.00 0.00 H new ATOM 0 HG LEU A 39 1.944 3.421 -3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.086 1.269 -3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.166 2.647 -3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.308 1.741 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.283 1.461 -1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.430 1.951 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.032 2.984 -0.819 1.00 0.00 H new ATOM 601 N LYS A 40 6.390 5.963 -1.943 1.00 0.00 N ATOM 602 CA LYS A 40 7.803 5.893 -1.590 1.00 0.00 C ATOM 603 C LYS A 40 7.978 5.699 -0.089 1.00 0.00 C ATOM 604 O LYS A 40 7.011 5.752 0.671 1.00 0.00 O ATOM 605 CB LYS A 40 8.525 7.163 -2.038 1.00 0.00 C ATOM 606 CG LYS A 40 8.500 7.377 -3.542 1.00 0.00 C ATOM 607 CD LYS A 40 9.723 6.771 -4.210 1.00 0.00 C ATOM 608 CE LYS A 40 10.988 7.540 -3.860 1.00 0.00 C ATOM 609 NZ LYS A 40 12.033 6.655 -3.276 1.00 0.00 N ATOM 0 H LYS A 40 6.011 6.909 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 40 8.238 5.036 -2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.067 8.023 -1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.561 7.120 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.597 6.931 -3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.457 8.444 -3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.830 5.731 -3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.585 6.769 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.380 8.021 -4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.747 8.333 -3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.878 7.217 -3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.669 6.215 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.282 5.913 -3.961 1.00 0.00 H new ATOM 623 N ARG A 41 9.219 5.478 0.334 1.00 0.00 N ATOM 624 CA ARG A 41 9.518 5.263 1.744 1.00 0.00 C ATOM 625 C ARG A 41 8.804 4.018 2.258 1.00 0.00 C ATOM 626 O ARG A 41 7.602 3.850 2.052 1.00 0.00 O ATOM 627 CB ARG A 41 9.105 6.481 2.570 1.00 0.00 C ATOM 628 CG ARG A 41 9.975 7.703 2.325 1.00 0.00 C ATOM 629 CD ARG A 41 11.292 7.611 3.078 1.00 0.00 C ATOM 630 NE ARG A 41 12.287 8.542 2.553 1.00 0.00 N ATOM 631 CZ ARG A 41 13.547 8.585 2.972 1.00 0.00 C ATOM 632 NH1 ARG A 41 13.963 7.754 3.917 1.00 0.00 N ATOM 633 NH2 ARG A 41 14.393 9.460 2.445 1.00 0.00 N ATOM 0 H ARG A 41 10.033 5.443 -0.280 1.00 0.00 H new ATOM 0 HA ARG A 41 10.593 5.117 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.069 6.731 2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 41 9.145 6.223 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 41 10.172 7.803 1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.439 8.600 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.121 7.820 4.134 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.677 6.593 3.012 1.00 0.00 H new ATOM 0 HE ARG A 41 11.999 9.195 1.825 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.315 7.079 4.324 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.931 7.789 4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 41 14.076 10.101 1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 41 15.360 9.492 2.767 1.00 0.00 H new ATOM 647 N TYR A 42 9.550 3.141 2.919 1.00 0.00 N ATOM 648 CA TYR A 42 8.986 1.902 3.437 1.00 0.00 C ATOM 649 C TYR A 42 8.019 2.166 4.581 1.00 0.00 C ATOM 650 O TYR A 42 7.163 1.334 4.877 1.00 0.00 O ATOM 651 CB TYR A 42 10.099 0.962 3.904 1.00 0.00 C ATOM 652 CG TYR A 42 10.964 1.543 4.999 1.00 0.00 C ATOM 653 CD1 TYR A 42 10.449 1.769 6.270 1.00 0.00 C ATOM 654 CD2 TYR A 42 12.294 1.865 4.763 1.00 0.00 C ATOM 655 CE1 TYR A 42 11.237 2.301 7.274 1.00 0.00 C ATOM 656 CE2 TYR A 42 13.088 2.397 5.761 1.00 0.00 C ATOM 657 CZ TYR A 42 12.555 2.612 7.014 1.00 0.00 C ATOM 658 OH TYR A 42 13.343 3.143 8.010 1.00 0.00 O ATOM 0 H TYR A 42 10.545 3.265 3.108 1.00 0.00 H new ATOM 0 HA TYR A 42 8.433 1.428 2.626 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.653 0.033 4.260 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.729 0.707 3.052 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.417 1.525 6.477 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.715 1.697 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.822 2.472 8.256 1.00 0.00 H new ATOM 0 HE2 TYR A 42 14.120 2.643 5.560 1.00 0.00 H new ATOM 0 HH TYR A 42 14.245 3.304 7.663 1.00 0.00 H new ATOM 668 N CYS A 43 8.137 3.332 5.211 1.00 0.00 N ATOM 669 CA CYS A 43 7.248 3.693 6.312 1.00 0.00 C ATOM 670 C CYS A 43 5.795 3.391 5.949 1.00 0.00 C ATOM 671 O CYS A 43 4.985 3.041 6.808 1.00 0.00 O ATOM 672 CB CYS A 43 7.415 5.172 6.669 1.00 0.00 C ATOM 673 SG CYS A 43 7.156 6.307 5.287 1.00 0.00 S ATOM 0 H CYS A 43 8.835 4.039 4.980 1.00 0.00 H new ATOM 0 HA CYS A 43 7.516 3.094 7.183 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.714 5.422 7.465 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.418 5.326 7.067 1.00 0.00 H new ATOM 678 N CYS A 44 5.487 3.502 4.660 1.00 0.00 N ATOM 679 CA CYS A 44 4.153 3.194 4.156 1.00 0.00 C ATOM 680 C CYS A 44 4.049 1.712 3.808 1.00 0.00 C ATOM 681 O CYS A 44 3.214 0.994 4.357 1.00 0.00 O ATOM 682 CB CYS A 44 3.825 4.047 2.920 1.00 0.00 C ATOM 683 SG CYS A 44 4.654 5.654 2.858 1.00 0.00 S ATOM 0 H CYS A 44 6.147 3.804 3.943 1.00 0.00 H new ATOM 0 HA CYS A 44 3.432 3.428 4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.092 3.483 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.748 4.209 2.885 1.00 0.00 H new ATOM 688 N ARG A 45 4.909 1.260 2.900 1.00 0.00 N ATOM 689 CA ARG A 45 4.907 -0.136 2.474 1.00 0.00 C ATOM 690 C ARG A 45 4.932 -1.076 3.676 1.00 0.00 C ATOM 691 O ARG A 45 4.073 -1.947 3.807 1.00 0.00 O ATOM 692 CB ARG A 45 6.104 -0.432 1.567 1.00 0.00 C ATOM 693 CG ARG A 45 6.291 0.574 0.441 1.00 0.00 C ATOM 694 CD ARG A 45 7.730 1.057 0.354 1.00 0.00 C ATOM 695 NE ARG A 45 8.237 1.026 -1.016 1.00 0.00 N ATOM 696 CZ ARG A 45 9.519 1.186 -1.330 1.00 0.00 C ATOM 697 NH1 ARG A 45 10.417 1.387 -0.377 1.00 0.00 N ATOM 698 NH2 ARG A 45 9.904 1.144 -2.598 1.00 0.00 N ATOM 0 H ARG A 45 5.615 1.839 2.446 1.00 0.00 H new ATOM 0 HA ARG A 45 3.987 -0.305 1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.009 -0.455 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.983 -1.426 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.002 0.119 -0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.630 1.426 0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.795 2.074 0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.360 0.433 0.988 1.00 0.00 H new ATOM 0 HE ARG A 45 7.571 0.873 -1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.125 1.419 0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.400 1.509 -0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.216 0.989 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.888 1.267 -2.837 1.00 0.00 H new ATOM 712 N ARG A 46 5.919 -0.896 4.555 1.00 0.00 N ATOM 713 CA ARG A 46 6.059 -1.741 5.744 1.00 0.00 C ATOM 714 C ARG A 46 4.709 -1.997 6.401 1.00 0.00 C ATOM 715 O ARG A 46 4.464 -3.073 6.949 1.00 0.00 O ATOM 716 CB ARG A 46 7.005 -1.091 6.756 1.00 0.00 C ATOM 717 CG ARG A 46 6.540 0.272 7.241 1.00 0.00 C ATOM 718 CD ARG A 46 6.074 0.225 8.687 1.00 0.00 C ATOM 719 NE ARG A 46 6.119 1.540 9.318 1.00 0.00 N ATOM 720 CZ ARG A 46 7.248 2.175 9.620 1.00 0.00 C ATOM 721 NH1 ARG A 46 8.420 1.612 9.355 1.00 0.00 N ATOM 722 NH2 ARG A 46 7.206 3.371 10.189 1.00 0.00 N ATOM 0 H ARG A 46 6.633 -0.173 4.467 1.00 0.00 H new ATOM 0 HA ARG A 46 6.476 -2.695 5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.115 -1.754 7.614 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.991 -0.988 6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.354 0.990 7.144 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.726 0.626 6.608 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.056 -0.162 8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.701 -0.468 9.248 1.00 0.00 H new ATOM 0 HE ARG A 46 5.235 1.998 9.540 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.456 0.691 8.919 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.285 2.101 9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.307 3.806 10.396 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.073 3.857 10.420 1.00 0.00 H new ATOM 736 N MET A 47 3.837 -1.001 6.339 1.00 0.00 N ATOM 737 CA MET A 47 2.504 -1.117 6.909 1.00 0.00 C ATOM 738 C MET A 47 1.538 -1.724 5.900 1.00 0.00 C ATOM 739 O MET A 47 0.623 -2.463 6.264 1.00 0.00 O ATOM 740 CB MET A 47 1.997 0.257 7.348 1.00 0.00 C ATOM 741 CG MET A 47 2.927 0.973 8.313 1.00 0.00 C ATOM 742 SD MET A 47 2.179 2.448 9.035 1.00 0.00 S ATOM 743 CE MET A 47 1.198 3.044 7.659 1.00 0.00 C ATOM 0 H MET A 47 4.030 -0.102 5.898 1.00 0.00 H new ATOM 0 HA MET A 47 2.560 -1.773 7.777 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.854 0.880 6.465 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.020 0.141 7.818 1.00 0.00 H new ATOM 0 HG2 MET A 47 3.213 0.288 9.111 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.841 1.253 7.790 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.012 4.111 7.780 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.737 2.873 6.727 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.248 2.511 7.632 1.00 0.00 H new ATOM 753 N LEU A 48 1.749 -1.403 4.628 1.00 0.00 N ATOM 754 CA LEU A 48 0.887 -1.891 3.559 1.00 0.00 C ATOM 755 C LEU A 48 1.227 -3.322 3.167 1.00 0.00 C ATOM 756 O LEU A 48 0.441 -4.240 3.389 1.00 0.00 O ATOM 757 CB LEU A 48 1.002 -0.989 2.330 1.00 0.00 C ATOM 758 CG LEU A 48 0.828 0.499 2.610 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.624 1.328 1.617 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.641 0.877 2.563 1.00 0.00 C ATOM 0 H LEU A 48 2.512 -0.805 4.312 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.136 -1.873 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.978 -1.146 1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.254 -1.297 1.600 1.00 0.00 H new ATOM 0 HG LEU A 48 1.208 0.708 3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.486 2.387 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.681 1.076 1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.277 1.117 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.749 1.943 2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.043 0.652 1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.187 0.308 3.315 1.00 0.00 H new ATOM 772 N ILE A 49 2.393 -3.507 2.552 1.00 0.00 N ATOM 773 CA ILE A 49 2.811 -4.833 2.093 1.00 0.00 C ATOM 774 C ILE A 49 2.520 -5.910 3.138 1.00 0.00 C ATOM 775 O ILE A 49 2.192 -7.046 2.799 1.00 0.00 O ATOM 776 CB ILE A 49 4.309 -4.869 1.738 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.138 -4.189 2.826 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.553 -4.207 0.390 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.383 -4.961 3.208 1.00 0.00 C ATOM 0 H ILE A 49 3.063 -2.762 2.360 1.00 0.00 H new ATOM 0 HA ILE A 49 2.229 -5.041 1.195 1.00 0.00 H new ATOM 0 HB ILE A 49 4.620 -5.912 1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.427 -3.195 2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.518 -4.053 3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.617 -4.241 0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.994 -4.736 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.224 -3.169 0.430 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.923 -4.420 3.985 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.101 -5.945 3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.023 -5.074 2.333 1.00 0.00 H new ATOM 791 N SER A 50 2.636 -5.540 4.408 1.00 0.00 N ATOM 792 CA SER A 50 2.396 -6.473 5.503 1.00 0.00 C ATOM 793 C SER A 50 0.923 -6.510 5.904 1.00 0.00 C ATOM 794 O SER A 50 0.321 -7.581 5.985 1.00 0.00 O ATOM 795 CB SER A 50 3.249 -6.095 6.716 1.00 0.00 C ATOM 796 OG SER A 50 4.613 -5.955 6.358 1.00 0.00 O ATOM 0 H SER A 50 2.895 -4.599 4.705 1.00 0.00 H new ATOM 0 HA SER A 50 2.675 -7.466 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.885 -5.161 7.144 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.149 -6.859 7.487 1.00 0.00 H new ATOM 0 HG SER A 50 4.883 -5.018 6.458 1.00 0.00 H new ATOM 802 N HIS A 51 0.352 -5.340 6.181 1.00 0.00 N ATOM 803 CA HIS A 51 -1.038 -5.253 6.621 1.00 0.00 C ATOM 804 C HIS A 51 -2.011 -5.262 5.445 1.00 0.00 C ATOM 805 O HIS A 51 -2.936 -6.074 5.405 1.00 0.00 O ATOM 806 CB HIS A 51 -1.252 -3.989 7.457 1.00 0.00 C ATOM 807 CG HIS A 51 -2.442 -4.067 8.361 1.00 0.00 C ATOM 808 ND1 HIS A 51 -2.487 -4.952 9.412 1.00 0.00 N ATOM 809 CD2 HIS A 51 -3.596 -3.357 8.330 1.00 0.00 C ATOM 810 CE1 HIS A 51 -3.659 -4.764 9.993 1.00 0.00 C ATOM 811 NE2 HIS A 51 -4.363 -3.808 9.373 1.00 0.00 N ATOM 0 H HIS A 51 0.829 -4.441 6.109 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.240 -6.134 7.230 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -0.361 -3.804 8.057 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.368 -3.136 6.789 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -3.860 -2.586 7.621 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.005 -5.311 10.857 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.294 -3.478 9.628 1.00 0.00 H new ATOM 819 N VAL A 52 -1.812 -4.343 4.500 1.00 0.00 N ATOM 820 CA VAL A 52 -2.688 -4.223 3.333 1.00 0.00 C ATOM 821 C VAL A 52 -3.079 -5.605 2.784 1.00 0.00 C ATOM 822 O VAL A 52 -2.254 -6.322 2.217 1.00 0.00 O ATOM 823 CB VAL A 52 -2.039 -3.312 2.238 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.663 -4.058 0.955 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.959 -2.142 1.918 1.00 0.00 C ATOM 0 H VAL A 52 -1.048 -3.667 4.520 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.611 -3.738 3.649 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.102 -2.948 2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.219 -3.360 0.245 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.945 -4.844 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.557 -4.502 0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.498 -1.515 1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.913 -2.519 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.126 -1.553 2.820 1.00 0.00 H new ATOM 835 N GLU A 53 -4.336 -5.972 2.992 1.00 0.00 N ATOM 836 CA GLU A 53 -4.846 -7.259 2.534 1.00 0.00 C ATOM 837 C GLU A 53 -5.775 -7.078 1.339 1.00 0.00 C ATOM 838 O GLU A 53 -5.836 -7.929 0.452 1.00 0.00 O ATOM 839 CB GLU A 53 -5.590 -7.965 3.669 1.00 0.00 C ATOM 840 CG GLU A 53 -4.977 -9.298 4.062 1.00 0.00 C ATOM 841 CD GLU A 53 -5.969 -10.215 4.752 1.00 0.00 C ATOM 842 OE1 GLU A 53 -6.744 -10.890 4.043 1.00 0.00 O ATOM 843 OE2 GLU A 53 -5.970 -10.256 6.000 1.00 0.00 O ATOM 0 H GLU A 53 -5.024 -5.395 3.476 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.999 -7.872 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.608 -7.312 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.626 -8.125 3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.590 -9.792 3.171 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.129 -9.123 4.724 1.00 0.00 H new ATOM 850 N THR A 54 -6.495 -5.962 1.325 1.00 0.00 N ATOM 851 CA THR A 54 -7.426 -5.662 0.244 1.00 0.00 C ATOM 852 C THR A 54 -8.443 -6.786 0.069 1.00 0.00 C ATOM 853 O THR A 54 -8.977 -6.988 -1.021 1.00 0.00 O ATOM 854 CB THR A 54 -6.690 -5.440 -1.090 1.00 0.00 C ATOM 855 OG1 THR A 54 -6.409 -6.699 -1.713 1.00 0.00 O ATOM 856 CG2 THR A 54 -5.394 -4.674 -0.874 1.00 0.00 C ATOM 0 H THR A 54 -6.451 -5.248 2.052 1.00 0.00 H new ATOM 0 HA THR A 54 -7.944 -4.743 0.520 1.00 0.00 H new ATOM 0 HB THR A 54 -7.337 -4.851 -1.740 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.959 -7.288 -1.072 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.893 -4.530 -1.831 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.615 -3.703 -0.430 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.744 -5.239 -0.206 1.00 0.00 H new ATOM 864 N TRP A 55 -8.707 -7.512 1.151 1.00 0.00 N ATOM 865 CA TRP A 55 -9.663 -8.612 1.118 1.00 0.00 C ATOM 866 C TRP A 55 -10.782 -8.389 2.129 1.00 0.00 C ATOM 867 O TRP A 55 -11.420 -9.384 2.535 1.00 0.00 O ATOM 868 CB TRP A 55 -8.956 -9.936 1.409 1.00 0.00 C ATOM 869 CG TRP A 55 -8.773 -10.793 0.194 1.00 0.00 C ATOM 870 CD1 TRP A 55 -9.754 -11.297 -0.611 1.00 0.00 C ATOM 871 CD2 TRP A 55 -7.532 -11.248 -0.354 1.00 0.00 C ATOM 872 NE1 TRP A 55 -9.199 -12.037 -1.626 1.00 0.00 N ATOM 873 CE2 TRP A 55 -7.835 -12.023 -1.491 1.00 0.00 C ATOM 874 CE3 TRP A 55 -6.192 -11.077 0.005 1.00 0.00 C ATOM 875 CZ2 TRP A 55 -6.847 -12.623 -2.268 1.00 0.00 C ATOM 876 CZ3 TRP A 55 -5.213 -11.672 -0.768 1.00 0.00 C ATOM 877 CH2 TRP A 55 -5.545 -12.438 -1.892 1.00 0.00 C ATOM 878 OXT TRP A 55 -11.012 -7.221 2.507 1.00 0.00 O ATOM 0 H TRP A 55 -8.272 -7.358 2.061 1.00 0.00 H new ATOM 0 HA TRP A 55 -10.100 -8.652 0.120 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.980 -9.729 1.849 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -9.530 -10.490 2.152 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -10.813 -11.137 -0.470 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.717 -12.519 -2.361 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.926 -10.490 0.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.100 -13.213 -3.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.174 -11.544 -0.501 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.757 -12.892 -2.474 1.00 0.00 H new TER 889 TRP A 55 HETATM 890 ZN ZN A 56 5.728 7.418 3.769 1.00 0.00 ZN