USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 14 TYR OH : rot 30:sc= -0.0724 USER MOD Set 1.2: A 16 SER OG : rot 63:sc= 1.06 USER MOD Single : A 1 ASP N :NH3+ 173:sc= 0.594 (180deg=0.484) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -67:sc= 1.1 USER MOD Single : A 13 ASN : amide:sc= -0.0848 K(o=-0.085,f=-0.84) USER MOD Single : A 15 THR OG1 : rot 89:sc= 0.653 USER MOD Single : A 19 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0194 USER MOD Single : A 28 LYS NZ :NH3+ -118:sc= -1.84! (180deg=-6.95!) USER MOD Single : A 31 HIS : no HE2:sc= 0.344 K(o=0.34,f=-3.5!) USER MOD Single : A 39 ASN : amide:sc=-0.000828 X(o=-0.00083,f=-0.00083) USER MOD Single : A 44 THR OG1 : rot 34:sc= -1.86! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.280 0.672 0.310 1.00 0.00 N ATOM 2 CA ASP A 1 2.126 0.627 -0.909 1.00 0.00 C ATOM 3 C ASP A 1 2.696 -0.785 -1.032 1.00 0.00 C ATOM 4 O ASP A 1 2.851 -1.486 -0.046 1.00 0.00 O ATOM 5 CB ASP A 1 3.338 1.620 -0.828 1.00 0.00 C ATOM 6 CG ASP A 1 3.056 2.879 -0.008 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.905 3.264 -0.048 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.995 3.361 0.598 1.00 0.00 O ATOM 0 H1 ASP A 1 0.974 1.651 0.485 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.445 0.067 0.175 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.827 0.330 1.125 1.00 0.00 H new ATOM 0 HA ASP A 1 1.507 0.908 -1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.192 1.100 -0.394 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.623 1.913 -1.839 1.00 0.00 H new ATOM 15 N LYS A 2 2.987 -1.147 -2.252 1.00 0.00 N ATOM 16 CA LYS A 2 3.554 -2.484 -2.561 1.00 0.00 C ATOM 17 C LYS A 2 4.945 -2.288 -3.177 1.00 0.00 C ATOM 18 O LYS A 2 5.098 -1.714 -4.239 1.00 0.00 O ATOM 19 CB LYS A 2 2.604 -3.183 -3.542 1.00 0.00 C ATOM 20 CG LYS A 2 2.085 -4.546 -3.031 1.00 0.00 C ATOM 21 CD LYS A 2 3.246 -5.546 -2.856 1.00 0.00 C ATOM 22 CE LYS A 2 2.658 -6.919 -2.467 1.00 0.00 C ATOM 23 NZ LYS A 2 3.757 -7.859 -2.079 1.00 0.00 N ATOM 0 H LYS A 2 2.850 -0.551 -3.068 1.00 0.00 H new ATOM 0 HA LYS A 2 3.655 -3.099 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.754 -2.530 -3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.119 -3.332 -4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.570 -4.410 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.356 -4.949 -3.734 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.818 -5.627 -3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.933 -5.197 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.959 -6.802 -1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.094 -7.332 -3.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.350 -8.780 -1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.408 -7.982 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.277 -7.469 -1.267 1.00 0.00 H new ATOM 37 N LEU A 3 5.918 -2.783 -2.464 1.00 0.00 N ATOM 38 CA LEU A 3 7.330 -2.677 -2.916 1.00 0.00 C ATOM 39 C LEU A 3 7.561 -3.690 -4.033 1.00 0.00 C ATOM 40 O LEU A 3 6.773 -4.604 -4.217 1.00 0.00 O ATOM 41 CB LEU A 3 8.224 -2.945 -1.661 1.00 0.00 C ATOM 42 CG LEU A 3 9.769 -2.803 -1.909 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.430 -2.411 -0.607 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.395 -4.123 -2.299 1.00 0.00 C ATOM 0 H LEU A 3 5.790 -3.264 -1.573 1.00 0.00 H new ATOM 0 HA LEU A 3 7.576 -1.695 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.932 -2.254 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.020 -3.951 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 3 9.907 -2.069 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.504 -2.308 -0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.020 -1.462 -0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.243 -3.180 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.464 -3.985 -2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.241 -4.849 -1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.932 -4.488 -3.216 1.00 0.00 H new ATOM 56 N ILE A 4 8.629 -3.464 -4.752 1.00 0.00 N ATOM 57 CA ILE A 4 8.986 -4.379 -5.867 1.00 0.00 C ATOM 58 C ILE A 4 10.484 -4.697 -5.791 1.00 0.00 C ATOM 59 O ILE A 4 10.873 -5.840 -5.959 1.00 0.00 O ATOM 60 CB ILE A 4 8.591 -3.709 -7.242 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.436 -2.449 -7.597 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.111 -3.407 -7.234 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.831 -1.742 -8.788 1.00 0.00 C ATOM 0 H ILE A 4 9.269 -2.682 -4.612 1.00 0.00 H new ATOM 0 HA ILE A 4 8.437 -5.317 -5.788 1.00 0.00 H new ATOM 0 HB ILE A 4 8.820 -4.423 -8.033 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.474 -1.773 -6.743 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.463 -2.740 -7.819 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.829 -2.944 -8.180 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.551 -4.333 -7.102 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.883 -2.726 -6.414 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.427 -0.862 -9.030 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.817 -2.417 -9.643 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.812 -1.436 -8.550 1.00 0.00 H new ATOM 75 N GLY A 5 11.270 -3.676 -5.542 1.00 0.00 N ATOM 76 CA GLY A 5 12.742 -3.872 -5.445 1.00 0.00 C ATOM 77 C GLY A 5 13.408 -2.584 -4.975 1.00 0.00 C ATOM 78 O GLY A 5 12.771 -1.691 -4.435 1.00 0.00 O ATOM 0 H GLY A 5 10.951 -2.717 -5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.965 -4.681 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.143 -4.166 -6.415 1.00 0.00 H new ATOM 82 N SER A 6 14.693 -2.521 -5.213 1.00 0.00 N ATOM 83 CA SER A 6 15.478 -1.343 -4.813 1.00 0.00 C ATOM 84 C SER A 6 15.625 -0.388 -5.998 1.00 0.00 C ATOM 85 O SER A 6 15.552 -0.772 -7.146 1.00 0.00 O ATOM 86 CB SER A 6 16.836 -1.849 -4.326 1.00 0.00 C ATOM 87 OG SER A 6 16.662 -2.095 -2.933 1.00 0.00 O ATOM 0 H SER A 6 15.229 -3.255 -5.676 1.00 0.00 H new ATOM 0 HA SER A 6 14.984 -0.788 -4.015 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.131 -2.757 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.618 -1.110 -4.501 1.00 0.00 H new ATOM 0 HG SER A 6 16.511 -1.246 -2.467 1.00 0.00 H new ATOM 93 N CYS A 7 15.846 0.857 -5.684 1.00 0.00 N ATOM 94 CA CYS A 7 16.005 1.909 -6.728 1.00 0.00 C ATOM 95 C CYS A 7 17.443 2.419 -6.653 1.00 0.00 C ATOM 96 O CYS A 7 17.703 3.594 -6.468 1.00 0.00 O ATOM 97 CB CYS A 7 14.982 3.054 -6.446 1.00 0.00 C ATOM 98 SG CYS A 7 15.252 4.628 -7.299 1.00 0.00 S ATOM 0 H CYS A 7 15.925 1.198 -4.726 1.00 0.00 H new ATOM 0 HA CYS A 7 15.812 1.520 -7.728 1.00 0.00 H new ATOM 0 HB2 CYS A 7 13.988 2.692 -6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.977 3.247 -5.373 1.00 0.00 H new ATOM 103 N VAL A 8 18.354 1.487 -6.793 1.00 0.00 N ATOM 104 CA VAL A 8 19.813 1.799 -6.750 1.00 0.00 C ATOM 105 C VAL A 8 20.548 1.052 -7.863 1.00 0.00 C ATOM 106 O VAL A 8 20.568 -0.167 -7.850 1.00 0.00 O ATOM 107 CB VAL A 8 20.411 1.360 -5.386 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.911 1.538 -5.342 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.796 2.164 -4.273 1.00 0.00 C ATOM 0 H VAL A 8 18.140 0.500 -6.939 1.00 0.00 H new ATOM 0 HA VAL A 8 19.935 2.874 -6.883 1.00 0.00 H new ATOM 0 HB VAL A 8 20.186 0.301 -5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.287 1.219 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.372 0.936 -6.125 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.158 2.588 -5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.221 1.850 -3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.003 3.222 -4.431 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.718 2.003 -4.261 1.00 0.00 H new ATOM 119 N TRP A 9 21.131 1.793 -8.767 1.00 0.00 N ATOM 120 CA TRP A 9 21.879 1.171 -9.894 1.00 0.00 C ATOM 121 C TRP A 9 23.203 0.669 -9.317 1.00 0.00 C ATOM 122 O TRP A 9 24.002 1.450 -8.829 1.00 0.00 O ATOM 123 CB TRP A 9 22.192 2.209 -11.024 1.00 0.00 C ATOM 124 CG TRP A 9 22.785 1.430 -12.215 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.072 0.961 -13.275 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.075 1.061 -12.364 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.979 0.333 -13.998 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.216 0.333 -13.539 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.189 1.289 -11.567 1.00 0.00 C ATOM 130 CZ2 TRP A 9 25.458 -0.169 -13.915 1.00 0.00 C ATOM 131 CZ3 TRP A 9 26.426 0.792 -11.933 1.00 0.00 C ATOM 132 CH2 TRP A 9 26.569 0.060 -13.109 1.00 0.00 C ATOM 0 H TRP A 9 21.120 2.813 -8.771 1.00 0.00 H new ATOM 0 HA TRP A 9 21.281 0.372 -10.332 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.286 2.736 -11.323 1.00 0.00 H new ATOM 0 HB3 TRP A 9 22.896 2.962 -10.669 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.017 1.075 -13.476 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.735 -0.132 -14.873 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.088 1.859 -10.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.559 -0.735 -14.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.285 0.972 -11.304 1.00 0.00 H new ATOM 0 HH2 TRP A 9 27.536 -0.328 -13.394 1.00 0.00 H new ATOM 143 N GLY A 10 23.378 -0.624 -9.390 1.00 0.00 N ATOM 144 CA GLY A 10 24.618 -1.256 -8.871 1.00 0.00 C ATOM 145 C GLY A 10 24.289 -2.257 -7.776 1.00 0.00 C ATOM 146 O GLY A 10 25.024 -3.205 -7.572 1.00 0.00 O ATOM 0 H GLY A 10 22.703 -1.274 -9.793 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.145 -1.757 -9.683 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.288 -0.489 -8.481 1.00 0.00 H new ATOM 150 N ALA A 11 23.187 -2.016 -7.108 1.00 0.00 N ATOM 151 CA ALA A 11 22.765 -2.923 -6.007 1.00 0.00 C ATOM 152 C ALA A 11 21.969 -4.086 -6.595 1.00 0.00 C ATOM 153 O ALA A 11 21.644 -4.092 -7.770 1.00 0.00 O ATOM 154 CB ALA A 11 21.895 -2.158 -5.041 1.00 0.00 C ATOM 0 H ALA A 11 22.564 -1.228 -7.282 1.00 0.00 H new ATOM 0 HA ALA A 11 23.642 -3.306 -5.485 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.583 -2.818 -4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.458 -1.320 -4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 11 21.015 -1.782 -5.563 1.00 0.00 H new ATOM 160 N VAL A 12 21.672 -5.026 -5.734 1.00 0.00 N ATOM 161 CA VAL A 12 20.904 -6.233 -6.156 1.00 0.00 C ATOM 162 C VAL A 12 19.422 -5.855 -6.183 1.00 0.00 C ATOM 163 O VAL A 12 19.038 -4.804 -5.700 1.00 0.00 O ATOM 164 CB VAL A 12 21.152 -7.409 -5.142 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.810 -8.757 -5.736 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.582 -7.444 -4.658 1.00 0.00 C ATOM 0 H VAL A 12 21.932 -5.007 -4.748 1.00 0.00 H new ATOM 0 HA VAL A 12 21.225 -6.567 -7.143 1.00 0.00 H new ATOM 0 HB VAL A 12 20.490 -7.213 -4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.998 -9.538 -4.999 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.758 -8.773 -6.021 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.428 -8.934 -6.617 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.710 -8.271 -3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.251 -7.580 -5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.819 -6.506 -4.156 1.00 0.00 H new ATOM 176 N ASN A 13 18.644 -6.745 -6.745 1.00 0.00 N ATOM 177 CA ASN A 13 17.174 -6.545 -6.884 1.00 0.00 C ATOM 178 C ASN A 13 16.920 -5.099 -7.316 1.00 0.00 C ATOM 179 O ASN A 13 15.901 -4.519 -6.992 1.00 0.00 O ATOM 180 CB ASN A 13 16.440 -6.799 -5.562 1.00 0.00 C ATOM 181 CG ASN A 13 16.614 -8.246 -5.095 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.676 -8.672 -4.689 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.593 -9.050 -5.139 1.00 0.00 N ATOM 0 H ASN A 13 18.981 -7.630 -7.125 1.00 0.00 H new ATOM 0 HA ASN A 13 16.799 -7.253 -7.623 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.819 -6.120 -4.798 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.379 -6.580 -5.685 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.693 -10.019 -4.836 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.692 -8.712 -5.477 1.00 0.00 H new ATOM 190 N TYR A 14 17.877 -4.582 -8.041 1.00 0.00 N ATOM 191 CA TYR A 14 17.789 -3.192 -8.541 1.00 0.00 C ATOM 192 C TYR A 14 16.582 -3.064 -9.477 1.00 0.00 C ATOM 193 O TYR A 14 16.277 -3.984 -10.212 1.00 0.00 O ATOM 194 CB TYR A 14 19.122 -2.916 -9.241 1.00 0.00 C ATOM 195 CG TYR A 14 19.075 -1.676 -10.131 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.545 -0.476 -9.704 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.588 -1.771 -11.401 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.531 0.614 -10.542 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.574 -0.689 -12.234 1.00 0.00 C ATOM 200 CZ TYR A 14 19.047 0.508 -11.811 1.00 0.00 C ATOM 201 OH TYR A 14 19.036 1.592 -12.654 1.00 0.00 O ATOM 0 H TYR A 14 18.727 -5.078 -8.308 1.00 0.00 H new ATOM 0 HA TYR A 14 17.634 -2.459 -7.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.902 -2.790 -8.491 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.397 -3.781 -9.845 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.139 -0.392 -8.707 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.005 -2.707 -11.743 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.115 1.552 -10.203 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.980 -0.774 -13.231 1.00 0.00 H new ATOM 0 HH TYR A 14 19.096 2.416 -12.128 1.00 0.00 H new ATOM 211 N THR A 15 15.944 -1.929 -9.412 1.00 0.00 N ATOM 212 CA THR A 15 14.769 -1.695 -10.268 1.00 0.00 C ATOM 213 C THR A 15 15.202 -1.091 -11.590 1.00 0.00 C ATOM 214 O THR A 15 15.178 -1.778 -12.588 1.00 0.00 O ATOM 215 CB THR A 15 13.834 -0.795 -9.473 1.00 0.00 C ATOM 216 OG1 THR A 15 13.311 -1.663 -8.483 1.00 0.00 O ATOM 217 CG2 THR A 15 12.632 -0.317 -10.241 1.00 0.00 C ATOM 0 H THR A 15 16.194 -1.155 -8.797 1.00 0.00 H new ATOM 0 HA THR A 15 14.248 -2.617 -10.526 1.00 0.00 H new ATOM 0 HB THR A 15 14.384 0.085 -9.141 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.897 -1.654 -7.697 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.020 0.318 -9.600 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.959 0.253 -11.111 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.045 -1.175 -10.569 1.00 0.00 H new ATOM 225 N SER A 16 15.588 0.161 -11.583 1.00 0.00 N ATOM 226 CA SER A 16 16.036 0.860 -12.825 1.00 0.00 C ATOM 227 C SER A 16 14.833 1.499 -13.500 1.00 0.00 C ATOM 228 O SER A 16 14.929 2.571 -14.062 1.00 0.00 O ATOM 229 CB SER A 16 16.683 -0.107 -13.864 1.00 0.00 C ATOM 230 OG SER A 16 17.427 0.761 -14.714 1.00 0.00 O ATOM 0 H SER A 16 15.611 0.742 -10.745 1.00 0.00 H new ATOM 0 HA SER A 16 16.780 1.595 -12.518 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.326 -0.842 -13.381 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.927 -0.661 -14.420 1.00 0.00 H new ATOM 0 HG SER A 16 18.129 1.205 -14.194 1.00 0.00 H new ATOM 236 N ASP A 17 13.739 0.802 -13.450 1.00 0.00 N ATOM 237 CA ASP A 17 12.477 1.274 -14.057 1.00 0.00 C ATOM 238 C ASP A 17 11.303 0.938 -13.144 1.00 0.00 C ATOM 239 O ASP A 17 10.519 0.070 -13.465 1.00 0.00 O ATOM 240 CB ASP A 17 12.362 0.580 -15.443 1.00 0.00 C ATOM 241 CG ASP A 17 12.361 -0.963 -15.291 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.153 -1.449 -14.506 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.570 -1.596 -15.969 1.00 0.00 O ATOM 0 H ASP A 17 13.669 -0.109 -12.996 1.00 0.00 H new ATOM 0 HA ASP A 17 12.466 2.356 -14.186 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.447 0.901 -15.940 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.194 0.886 -16.078 1.00 0.00 H new ATOM 248 N CYS A 18 11.223 1.619 -12.026 1.00 0.00 N ATOM 249 CA CYS A 18 10.110 1.376 -11.057 1.00 0.00 C ATOM 250 C CYS A 18 8.826 1.153 -11.860 1.00 0.00 C ATOM 251 O CYS A 18 8.272 0.070 -11.847 1.00 0.00 O ATOM 252 CB CYS A 18 10.084 2.605 -10.115 1.00 0.00 C ATOM 253 SG CYS A 18 9.330 2.366 -8.489 1.00 0.00 S ATOM 0 H CYS A 18 11.888 2.339 -11.742 1.00 0.00 H new ATOM 0 HA CYS A 18 10.232 0.487 -10.438 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.110 2.943 -9.968 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.553 3.411 -10.621 1.00 0.00 H new ATOM 258 N ASN A 19 8.396 2.181 -12.544 1.00 0.00 N ATOM 259 CA ASN A 19 7.171 2.103 -13.382 1.00 0.00 C ATOM 260 C ASN A 19 7.162 0.761 -14.125 1.00 0.00 C ATOM 261 O ASN A 19 6.175 0.059 -14.129 1.00 0.00 O ATOM 262 CB ASN A 19 7.181 3.250 -14.397 1.00 0.00 C ATOM 263 CG ASN A 19 5.809 3.362 -15.056 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.851 3.791 -14.452 1.00 0.00 O ATOM 265 ND2 ASN A 19 5.650 2.995 -16.291 1.00 0.00 N ATOM 0 H ASN A 19 8.856 3.091 -12.554 1.00 0.00 H new ATOM 0 HA ASN A 19 6.283 2.182 -12.754 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.435 4.186 -13.900 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.946 3.073 -15.153 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.733 3.071 -16.732 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.442 2.630 -16.821 1.00 0.00 H new ATOM 272 N GLY A 20 8.284 0.456 -14.722 1.00 0.00 N ATOM 273 CA GLY A 20 8.426 -0.812 -15.490 1.00 0.00 C ATOM 274 C GLY A 20 8.201 -2.009 -14.580 1.00 0.00 C ATOM 275 O GLY A 20 7.220 -2.708 -14.710 1.00 0.00 O ATOM 0 H GLY A 20 9.119 1.042 -14.709 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.708 -0.830 -16.310 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.420 -0.866 -15.935 1.00 0.00 H new ATOM 279 N GLU A 21 9.105 -2.212 -13.674 1.00 0.00 N ATOM 280 CA GLU A 21 9.045 -3.332 -12.694 1.00 0.00 C ATOM 281 C GLU A 21 7.616 -3.444 -12.133 1.00 0.00 C ATOM 282 O GLU A 21 7.125 -4.510 -11.812 1.00 0.00 O ATOM 283 CB GLU A 21 10.086 -2.970 -11.650 1.00 0.00 C ATOM 284 CG GLU A 21 10.302 -4.042 -10.538 1.00 0.00 C ATOM 285 CD GLU A 21 11.094 -5.306 -10.912 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.089 -5.712 -12.063 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.659 -5.838 -9.970 1.00 0.00 O ATOM 0 H GLU A 21 9.927 -1.618 -13.565 1.00 0.00 H new ATOM 0 HA GLU A 21 9.261 -4.314 -13.116 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.037 -2.792 -12.153 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.795 -2.032 -11.178 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.811 -3.562 -9.702 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.322 -4.354 -10.177 1.00 0.00 H new ATOM 294 N CYS A 22 6.988 -2.309 -12.030 1.00 0.00 N ATOM 295 CA CYS A 22 5.604 -2.235 -11.511 1.00 0.00 C ATOM 296 C CYS A 22 4.654 -2.711 -12.601 1.00 0.00 C ATOM 297 O CYS A 22 3.728 -3.443 -12.313 1.00 0.00 O ATOM 298 CB CYS A 22 5.298 -0.783 -11.090 1.00 0.00 C ATOM 299 SG CYS A 22 5.862 -0.264 -9.447 1.00 0.00 S ATOM 0 H CYS A 22 7.390 -1.409 -12.292 1.00 0.00 H new ATOM 0 HA CYS A 22 5.480 -2.873 -10.636 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.744 -0.116 -11.827 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.219 -0.637 -11.139 1.00 0.00 H new ATOM 304 N LEU A 23 4.888 -2.294 -13.819 1.00 0.00 N ATOM 305 CA LEU A 23 4.044 -2.697 -14.958 1.00 0.00 C ATOM 306 C LEU A 23 4.208 -4.206 -15.151 1.00 0.00 C ATOM 307 O LEU A 23 3.295 -4.875 -15.591 1.00 0.00 O ATOM 308 CB LEU A 23 4.509 -1.934 -16.197 1.00 0.00 C ATOM 309 CG LEU A 23 3.938 -0.493 -16.276 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.648 0.229 -17.397 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.462 -0.524 -16.599 1.00 0.00 C ATOM 0 H LEU A 23 5.657 -1.671 -14.067 1.00 0.00 H new ATOM 0 HA LEU A 23 2.993 -2.469 -14.782 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.598 -1.887 -16.200 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.211 -2.486 -17.089 1.00 0.00 H new ATOM 0 HG LEU A 23 4.085 0.006 -15.318 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.265 1.246 -17.475 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.718 0.259 -17.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.474 -0.297 -18.336 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.079 0.495 -16.650 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.310 -1.017 -17.559 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.931 -1.072 -15.821 1.00 0.00 H new ATOM 323 N LEU A 24 5.380 -4.684 -14.814 1.00 0.00 N ATOM 324 CA LEU A 24 5.719 -6.126 -14.925 1.00 0.00 C ATOM 325 C LEU A 24 4.801 -6.932 -13.996 1.00 0.00 C ATOM 326 O LEU A 24 4.488 -8.081 -14.230 1.00 0.00 O ATOM 327 CB LEU A 24 7.195 -6.251 -14.518 1.00 0.00 C ATOM 328 CG LEU A 24 8.088 -6.682 -15.688 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.533 -6.595 -15.254 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.788 -8.111 -16.078 1.00 0.00 C ATOM 0 H LEU A 24 6.140 -4.107 -14.454 1.00 0.00 H new ATOM 0 HA LEU A 24 5.576 -6.515 -15.933 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.545 -5.294 -14.130 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.286 -6.975 -13.709 1.00 0.00 H new ATOM 0 HG LEU A 24 7.899 -6.029 -16.540 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.179 -6.899 -16.077 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.766 -5.569 -14.969 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.697 -7.254 -14.402 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.429 -8.403 -16.910 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.975 -8.767 -15.228 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.744 -8.195 -16.378 1.00 0.00 H new ATOM 342 N ARG A 25 4.432 -6.280 -12.939 1.00 0.00 N ATOM 343 CA ARG A 25 3.531 -6.894 -11.929 1.00 0.00 C ATOM 344 C ARG A 25 2.096 -6.377 -12.064 1.00 0.00 C ATOM 345 O ARG A 25 1.246 -6.677 -11.245 1.00 0.00 O ATOM 346 CB ARG A 25 4.199 -6.594 -10.554 1.00 0.00 C ATOM 347 CG ARG A 25 5.288 -7.705 -10.336 1.00 0.00 C ATOM 348 CD ARG A 25 6.318 -7.310 -9.255 1.00 0.00 C ATOM 349 NE ARG A 25 7.309 -6.398 -9.910 1.00 0.00 N ATOM 350 CZ ARG A 25 8.589 -6.656 -9.921 1.00 0.00 C ATOM 351 NH1 ARG A 25 9.293 -6.520 -8.835 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.096 -7.038 -11.051 1.00 0.00 N ATOM 0 H ARG A 25 4.722 -5.326 -12.725 1.00 0.00 H new ATOM 0 HA ARG A 25 3.419 -7.970 -12.060 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.651 -5.602 -10.550 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.461 -6.611 -9.752 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.801 -8.637 -10.048 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.806 -7.893 -11.277 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.828 -6.811 -8.419 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.814 -8.194 -8.853 1.00 0.00 H new ATOM 0 HE ARG A 25 6.973 -5.548 -10.362 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.845 -6.211 -7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.293 -6.722 -8.847 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.500 -7.124 -11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.091 -7.253 -11.117 1.00 0.00 H new ATOM 366 N GLY A 26 1.877 -5.622 -13.111 1.00 0.00 N ATOM 367 CA GLY A 26 0.524 -5.053 -13.375 1.00 0.00 C ATOM 368 C GLY A 26 0.159 -3.995 -12.340 1.00 0.00 C ATOM 369 O GLY A 26 -0.986 -3.595 -12.230 1.00 0.00 O ATOM 0 H GLY A 26 2.587 -5.374 -13.800 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.500 -4.614 -14.372 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.218 -5.851 -13.360 1.00 0.00 H new ATOM 373 N TYR A 27 1.161 -3.563 -11.618 1.00 0.00 N ATOM 374 CA TYR A 27 0.937 -2.533 -10.574 1.00 0.00 C ATOM 375 C TYR A 27 0.800 -1.166 -11.228 1.00 0.00 C ATOM 376 O TYR A 27 0.957 -1.008 -12.427 1.00 0.00 O ATOM 377 CB TYR A 27 2.113 -2.452 -9.577 1.00 0.00 C ATOM 378 CG TYR A 27 2.163 -3.590 -8.545 1.00 0.00 C ATOM 379 CD1 TYR A 27 1.028 -4.097 -7.937 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.391 -4.106 -8.194 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.129 -5.101 -6.995 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.488 -5.112 -7.250 1.00 0.00 C ATOM 383 CZ TYR A 27 2.358 -5.615 -6.644 1.00 0.00 C ATOM 384 OH TYR A 27 2.457 -6.617 -5.702 1.00 0.00 O ATOM 0 H TYR A 27 2.125 -3.883 -11.711 1.00 0.00 H new ATOM 0 HA TYR A 27 0.031 -2.815 -10.037 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.047 -2.448 -10.138 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.056 -1.502 -9.046 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.057 -3.705 -8.201 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.286 -3.721 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.235 -5.488 -6.528 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.458 -5.507 -6.986 1.00 0.00 H new ATOM 0 HH TYR A 27 3.399 -6.859 -5.579 1.00 0.00 H new ATOM 394 N LYS A 28 0.506 -0.206 -10.388 1.00 0.00 N ATOM 395 CA LYS A 28 0.341 1.169 -10.903 1.00 0.00 C ATOM 396 C LYS A 28 1.693 1.861 -10.906 1.00 0.00 C ATOM 397 O LYS A 28 2.550 1.554 -10.097 1.00 0.00 O ATOM 398 CB LYS A 28 -0.651 1.933 -10.011 1.00 0.00 C ATOM 399 CG LYS A 28 -2.024 1.183 -9.977 1.00 0.00 C ATOM 400 CD LYS A 28 -2.224 0.387 -8.649 1.00 0.00 C ATOM 401 CE LYS A 28 -3.246 1.140 -7.758 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.470 0.404 -6.477 1.00 0.00 N ATOM 0 H LYS A 28 0.376 -0.321 -9.383 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.050 1.145 -11.920 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.251 2.023 -9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.789 2.946 -10.390 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.834 1.904 -10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.084 0.498 -10.823 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.582 -0.620 -8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.273 0.283 -8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.881 2.145 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.191 1.249 -8.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.467 0.114 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.862 -0.439 -6.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.238 1.024 -5.675 1.00 0.00 H new ATOM 416 N GLY A 29 1.812 2.767 -11.842 1.00 0.00 N ATOM 417 CA GLY A 29 3.050 3.565 -12.022 1.00 0.00 C ATOM 418 C GLY A 29 3.746 3.809 -10.691 1.00 0.00 C ATOM 419 O GLY A 29 3.404 4.745 -9.998 1.00 0.00 O ATOM 0 H GLY A 29 1.073 2.990 -12.509 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.727 3.044 -12.699 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.806 4.520 -12.488 1.00 0.00 H new ATOM 423 N GLY A 30 4.688 2.953 -10.384 1.00 0.00 N ATOM 424 CA GLY A 30 5.434 3.090 -9.112 1.00 0.00 C ATOM 425 C GLY A 30 6.440 4.224 -9.204 1.00 0.00 C ATOM 426 O GLY A 30 6.453 4.994 -10.148 1.00 0.00 O ATOM 0 H GLY A 30 4.968 2.164 -10.967 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.738 3.279 -8.294 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.949 2.157 -8.883 1.00 0.00 H new ATOM 430 N HIS A 31 7.266 4.287 -8.197 1.00 0.00 N ATOM 431 CA HIS A 31 8.315 5.337 -8.119 1.00 0.00 C ATOM 432 C HIS A 31 9.375 4.953 -7.090 1.00 0.00 C ATOM 433 O HIS A 31 9.230 3.998 -6.343 1.00 0.00 O ATOM 434 CB HIS A 31 7.690 6.684 -7.685 1.00 0.00 C ATOM 435 CG HIS A 31 6.872 6.484 -6.386 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.579 6.308 -6.384 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.253 6.436 -5.032 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.123 6.161 -5.185 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.138 6.238 -4.375 1.00 0.00 N ATOM 0 H HIS A 31 7.256 3.640 -7.409 1.00 0.00 H new ATOM 0 HA HIS A 31 8.769 5.433 -9.105 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.474 7.424 -7.523 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.047 7.069 -8.476 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.001 6.289 -7.224 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.248 6.540 -4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.091 6.004 -4.907 1.00 0.00 H new ATOM 448 N CYS A 32 10.419 5.742 -7.066 1.00 0.00 N ATOM 449 CA CYS A 32 11.506 5.460 -6.100 1.00 0.00 C ATOM 450 C CYS A 32 11.089 6.039 -4.765 1.00 0.00 C ATOM 451 O CYS A 32 10.358 7.010 -4.738 1.00 0.00 O ATOM 452 CB CYS A 32 12.774 6.094 -6.604 1.00 0.00 C ATOM 453 SG CYS A 32 13.487 5.264 -8.039 1.00 0.00 S ATOM 0 H CYS A 32 10.559 6.555 -7.666 1.00 0.00 H new ATOM 0 HA CYS A 32 11.685 4.391 -5.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.571 7.134 -6.862 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.509 6.103 -5.799 1.00 0.00 H new ATOM 458 N GLY A 33 11.555 5.408 -3.719 1.00 0.00 N ATOM 459 CA GLY A 33 11.224 5.863 -2.347 1.00 0.00 C ATOM 460 C GLY A 33 10.914 7.345 -2.275 1.00 0.00 C ATOM 461 O GLY A 33 9.768 7.733 -2.394 1.00 0.00 O ATOM 0 H GLY A 33 12.158 4.587 -3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.366 5.299 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.060 5.639 -1.684 1.00 0.00 H new ATOM 520 N VAL A 38 16.621 3.978 -1.568 1.00 0.00 N ATOM 521 CA VAL A 38 17.112 2.704 -2.134 1.00 0.00 C ATOM 522 C VAL A 38 16.006 1.639 -2.079 1.00 0.00 C ATOM 523 O VAL A 38 16.255 0.461 -1.891 1.00 0.00 O ATOM 524 CB VAL A 38 18.393 2.227 -1.337 1.00 0.00 C ATOM 525 CG1 VAL A 38 19.414 3.343 -1.285 1.00 0.00 C ATOM 526 CG2 VAL A 38 18.149 1.774 0.084 1.00 0.00 C ATOM 0 HA VAL A 38 17.386 2.854 -3.178 1.00 0.00 H new ATOM 0 HB VAL A 38 18.742 1.356 -1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 38 20.293 3.007 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.704 3.618 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.981 4.209 -0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 38 19.093 1.469 0.536 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.720 2.595 0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.458 0.931 0.084 1.00 0.00 H new ATOM 536 N ASN A 39 14.796 2.103 -2.256 1.00 0.00 N ATOM 537 CA ASN A 39 13.605 1.223 -2.249 1.00 0.00 C ATOM 538 C ASN A 39 12.537 1.800 -3.165 1.00 0.00 C ATOM 539 O ASN A 39 12.027 2.876 -2.895 1.00 0.00 O ATOM 540 CB ASN A 39 12.926 1.132 -0.911 1.00 0.00 C ATOM 541 CG ASN A 39 13.757 0.510 0.190 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.007 -0.672 0.206 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.212 1.248 1.144 1.00 0.00 N ATOM 0 H ASN A 39 14.585 3.089 -2.410 1.00 0.00 H new ATOM 0 HA ASN A 39 13.979 0.245 -2.552 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.633 2.135 -0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.010 0.553 -1.025 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.769 0.831 1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.015 2.249 1.153 1.00 0.00 H new ATOM 550 N CYS A 40 12.210 1.083 -4.201 1.00 0.00 N ATOM 551 CA CYS A 40 11.175 1.562 -5.149 1.00 0.00 C ATOM 552 C CYS A 40 9.879 0.879 -4.739 1.00 0.00 C ATOM 553 O CYS A 40 9.841 -0.324 -4.517 1.00 0.00 O ATOM 554 CB CYS A 40 11.528 1.160 -6.589 1.00 0.00 C ATOM 555 SG CYS A 40 10.162 0.712 -7.687 1.00 0.00 S ATOM 0 H CYS A 40 12.620 0.178 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 40 11.095 2.649 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.070 1.988 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.215 0.315 -6.544 1.00 0.00 H new ATOM 560 N TRP A 41 8.855 1.691 -4.678 1.00 0.00 N ATOM 561 CA TRP A 41 7.516 1.184 -4.289 1.00 0.00 C ATOM 562 C TRP A 41 6.565 1.445 -5.444 1.00 0.00 C ATOM 563 O TRP A 41 6.804 2.320 -6.263 1.00 0.00 O ATOM 564 CB TRP A 41 6.991 1.894 -3.046 1.00 0.00 C ATOM 565 CG TRP A 41 7.797 1.481 -1.805 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.031 1.936 -1.450 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.370 0.603 -0.876 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.265 1.296 -0.317 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.328 0.469 0.119 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.187 -0.126 -0.804 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.104 -0.393 1.192 1.00 0.00 C ATOM 572 CZ3 TRP A 41 5.962 -0.986 0.266 1.00 0.00 C ATOM 573 CH2 TRP A 41 6.920 -1.120 1.265 1.00 0.00 C ATOM 0 H TRP A 41 8.895 2.689 -4.883 1.00 0.00 H new ATOM 0 HA TRP A 41 7.590 0.120 -4.064 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.053 2.973 -3.184 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.938 1.652 -2.900 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.662 2.644 -1.966 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.133 1.434 0.201 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.443 -0.024 -1.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.850 -0.496 1.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.043 -1.550 0.321 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.745 -1.787 2.096 1.00 0.00 H new ATOM 584 N CYS A 42 5.505 0.669 -5.481 1.00 0.00 N ATOM 585 CA CYS A 42 4.534 0.872 -6.575 1.00 0.00 C ATOM 586 C CYS A 42 3.462 1.833 -6.110 1.00 0.00 C ATOM 587 O CYS A 42 3.440 2.243 -4.959 1.00 0.00 O ATOM 588 CB CYS A 42 3.907 -0.464 -7.025 1.00 0.00 C ATOM 589 SG CYS A 42 4.988 -1.467 -8.073 1.00 0.00 S ATOM 0 H CYS A 42 5.284 -0.072 -4.816 1.00 0.00 H new ATOM 0 HA CYS A 42 5.055 1.291 -7.436 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.636 -1.042 -6.142 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.984 -0.256 -7.566 1.00 0.00 H new ATOM 594 N GLU A 43 2.592 2.183 -7.020 1.00 0.00 N ATOM 595 CA GLU A 43 1.524 3.131 -6.629 1.00 0.00 C ATOM 596 C GLU A 43 0.225 2.420 -6.370 1.00 0.00 C ATOM 597 O GLU A 43 -0.808 2.615 -6.976 1.00 0.00 O ATOM 598 CB GLU A 43 1.410 4.239 -7.722 1.00 0.00 C ATOM 599 CG GLU A 43 2.546 5.248 -7.314 1.00 0.00 C ATOM 600 CD GLU A 43 2.583 6.568 -8.094 1.00 0.00 C ATOM 601 OE1 GLU A 43 1.695 6.855 -8.879 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.563 7.242 -7.820 1.00 0.00 O ATOM 0 H GLU A 43 2.577 1.862 -7.988 1.00 0.00 H new ATOM 0 HA GLU A 43 1.781 3.611 -5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.566 3.837 -8.723 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.428 4.712 -7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.437 5.478 -6.254 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.508 4.750 -7.435 1.00 0.00 H new ATOM 609 N THR A 44 0.373 1.578 -5.392 1.00 0.00 N ATOM 610 CA THR A 44 -0.748 0.746 -4.924 1.00 0.00 C ATOM 611 C THR A 44 -1.528 1.471 -3.813 1.00 0.00 C ATOM 612 O THR A 44 -2.669 1.744 -4.140 1.00 0.00 O ATOM 613 CB THR A 44 -0.091 -0.565 -4.474 1.00 0.00 C ATOM 614 OG1 THR A 44 0.934 -0.095 -3.602 1.00 0.00 O ATOM 615 CG2 THR A 44 0.677 -1.152 -5.635 1.00 0.00 C ATOM 616 OXT THR A 44 -0.954 1.684 -2.755 1.00 0.00 O ATOM 0 H THR A 44 1.248 1.433 -4.889 1.00 0.00 H new ATOM 0 HA THR A 44 -1.498 0.547 -5.690 1.00 0.00 H new ATOM 0 HB THR A 44 -0.808 -1.279 -4.070 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.622 0.706 -3.132 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.148 -2.085 -5.325 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.006 -1.348 -6.462 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.444 -0.448 -5.957 1.00 0.00 H new