USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 1 GLU N :NH3+ 164:sc= 1.08 (180deg=0.857) USER MOD Set 1.2: A 27 ASN : amide:sc= 0 X(o=1.1,f=0.95) USER MOD Single : A 6 THR OG1 : rot 174:sc= 0.899 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 1.07 (180deg=-1.14!) USER MOD Single : A 19 THR OG1 : rot 3:sc= 1.64 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0049 USER MOD Single : A 22 ASN : amide:sc= 0.0275 K(o=0.027,f=-7.2!) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.241 F(o=-0.94,f=0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.223 7.707 -2.960 1.00 25.00 N ATOM 2 CA GLU A 1 -9.024 8.854 -2.426 1.00 25.00 C ATOM 3 C GLU A 1 -10.270 8.356 -1.695 1.00 25.00 C ATOM 4 O GLU A 1 -10.269 8.262 -0.479 1.00 25.00 O ATOM 5 CB GLU A 1 -9.430 9.811 -3.553 1.00 25.00 C ATOM 6 CG GLU A 1 -8.294 10.687 -4.081 1.00 25.00 C ATOM 7 CD GLU A 1 -8.760 11.647 -5.139 1.00 25.00 C ATOM 8 OE1 GLU A 1 -9.806 11.535 -5.710 1.00 25.00 O ATOM 9 OE2 GLU A 1 -7.926 12.610 -5.376 1.00 25.00 O ATOM 0 H1 GLU A 1 -7.547 8.056 -3.669 1.00 25.00 H new ATOM 0 H2 GLU A 1 -7.704 7.253 -2.181 1.00 25.00 H new ATOM 0 H3 GLU A 1 -8.861 7.014 -3.401 1.00 25.00 H new ATOM 0 HA GLU A 1 -8.395 9.394 -1.718 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -9.836 9.227 -4.379 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -10.232 10.456 -3.194 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -7.854 11.246 -3.255 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -7.508 10.052 -4.490 1.00 25.00 H new ATOM 18 N ALA A 2 -11.341 8.062 -2.424 1.00 25.00 N ATOM 19 CA ALA A 2 -12.575 7.598 -1.796 1.00 25.00 C ATOM 20 C ALA A 2 -12.363 6.222 -1.149 1.00 25.00 C ATOM 21 O ALA A 2 -11.632 5.381 -1.683 1.00 25.00 O ATOM 22 CB ALA A 2 -13.700 7.534 -2.840 1.00 25.00 C ATOM 0 H ALA A 2 -11.381 8.135 -3.441 1.00 25.00 H new ATOM 0 HA ALA A 2 -12.860 8.302 -1.014 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -14.618 7.187 -2.365 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -13.862 8.526 -3.262 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -13.420 6.843 -3.635 1.00 25.00 H new ATOM 28 N ALA A 3 -13.027 5.997 -0.022 1.00 25.00 N ATOM 29 CA ALA A 3 -12.932 4.740 0.727 1.00 25.00 C ATOM 30 C ALA A 3 -13.808 3.630 0.108 1.00 25.00 C ATOM 31 O ALA A 3 -14.613 3.010 0.786 1.00 25.00 O ATOM 32 CB ALA A 3 -13.339 4.985 2.190 1.00 25.00 C ATOM 0 H ALA A 3 -13.651 6.682 0.404 1.00 25.00 H new ATOM 0 HA ALA A 3 -11.898 4.397 0.682 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -13.269 4.051 2.748 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -12.673 5.724 2.634 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -14.364 5.353 2.226 1.00 25.00 H new ATOM 38 N VAL A 4 -13.637 3.405 -1.186 1.00 25.00 N ATOM 39 CA VAL A 4 -14.411 2.401 -1.928 1.00 25.00 C ATOM 40 C VAL A 4 -13.531 1.195 -2.244 1.00 25.00 C ATOM 41 O VAL A 4 -13.957 0.240 -2.885 1.00 25.00 O ATOM 42 CB VAL A 4 -14.982 2.994 -3.248 1.00 25.00 C ATOM 43 CG1 VAL A 4 -15.975 4.126 -2.933 1.00 25.00 C ATOM 44 CG2 VAL A 4 -13.851 3.529 -4.158 1.00 25.00 C ATOM 0 H VAL A 4 -12.960 3.909 -1.758 1.00 25.00 H new ATOM 0 HA VAL A 4 -15.248 2.089 -1.303 1.00 25.00 H new ATOM 0 HB VAL A 4 -15.499 2.194 -3.779 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -16.369 4.534 -3.864 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -16.796 3.733 -2.333 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -15.465 4.914 -2.379 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -14.282 3.937 -5.072 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -13.303 4.312 -3.635 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -13.170 2.715 -4.409 1.00 25.00 H new ATOM 54 N CYS A 5 -12.282 1.255 -1.806 1.00 25.00 N ATOM 55 CA CYS A 5 -11.333 0.181 -2.059 1.00 25.00 C ATOM 56 C CYS A 5 -11.550 -0.943 -1.050 1.00 25.00 C ATOM 57 O CYS A 5 -11.783 -0.691 0.131 1.00 25.00 O ATOM 58 CB CYS A 5 -9.913 0.730 -1.934 1.00 25.00 C ATOM 59 SG CYS A 5 -8.612 -0.469 -2.363 1.00 25.00 S ATOM 0 H CYS A 5 -11.902 2.037 -1.273 1.00 25.00 H new ATOM 0 HA CYS A 5 -11.481 -0.214 -3.064 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -9.814 1.603 -2.579 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -9.755 1.070 -0.911 1.00 25.00 H new ATOM 64 N THR A 6 -11.458 -2.176 -1.514 1.00 25.00 N ATOM 65 CA THR A 6 -11.670 -3.344 -0.673 1.00 25.00 C ATOM 66 C THR A 6 -10.426 -3.667 0.146 1.00 25.00 C ATOM 67 O THR A 6 -9.330 -3.190 -0.139 1.00 25.00 O ATOM 68 CB THR A 6 -11.996 -4.557 -1.554 1.00 25.00 C ATOM 69 OG1 THR A 6 -10.974 -4.703 -2.540 1.00 25.00 O ATOM 70 CG2 THR A 6 -13.324 -4.372 -2.273 1.00 25.00 C ATOM 0 H THR A 6 -11.234 -2.398 -2.484 1.00 25.00 H new ATOM 0 HA THR A 6 -12.495 -3.124 0.004 1.00 25.00 H new ATOM 0 HB THR A 6 -12.056 -5.437 -0.914 1.00 25.00 H new ATOM 0 HG1 THR A 6 -11.125 -5.528 -3.048 1.00 25.00 H new ATOM 0 HG21 THR A 6 -13.529 -5.247 -2.890 1.00 25.00 H new ATOM 0 HG22 THR A 6 -14.121 -4.250 -1.539 1.00 25.00 H new ATOM 0 HG23 THR A 6 -13.275 -3.486 -2.906 1.00 25.00 H new ATOM 78 N THR A 7 -10.587 -4.527 1.142 1.00 25.00 N ATOM 79 CA THR A 7 -9.491 -4.946 2.018 1.00 25.00 C ATOM 80 C THR A 7 -8.663 -6.083 1.413 1.00 25.00 C ATOM 81 O THR A 7 -8.041 -6.865 2.125 1.00 25.00 O ATOM 82 CB THR A 7 -10.061 -5.413 3.369 1.00 25.00 C ATOM 83 OG1 THR A 7 -11.113 -6.350 3.127 1.00 25.00 O ATOM 84 CG2 THR A 7 -10.653 -4.241 4.143 1.00 25.00 C ATOM 0 H THR A 7 -11.483 -4.958 1.370 1.00 25.00 H new ATOM 0 HA THR A 7 -8.836 -4.085 2.149 1.00 25.00 H new ATOM 0 HB THR A 7 -9.252 -5.860 3.947 1.00 25.00 H new ATOM 0 HG1 THR A 7 -11.482 -6.655 3.982 1.00 25.00 H new ATOM 0 HG21 THR A 7 -11.049 -4.596 5.094 1.00 25.00 H new ATOM 0 HG22 THR A 7 -9.877 -3.498 4.328 1.00 25.00 H new ATOM 0 HG23 THR A 7 -11.456 -3.789 3.561 1.00 25.00 H new ATOM 92 N GLU A 8 -8.676 -6.179 0.093 1.00 25.00 N ATOM 93 CA GLU A 8 -7.924 -7.215 -0.613 1.00 25.00 C ATOM 94 C GLU A 8 -6.431 -7.068 -0.348 1.00 25.00 C ATOM 95 O GLU A 8 -5.871 -5.979 -0.461 1.00 25.00 O ATOM 96 CB GLU A 8 -8.188 -7.142 -2.117 1.00 25.00 C ATOM 97 CG GLU A 8 -9.527 -7.735 -2.509 1.00 25.00 C ATOM 98 CD GLU A 8 -9.837 -7.544 -3.965 1.00 25.00 C ATOM 99 OE1 GLU A 8 -9.092 -7.837 -4.848 1.00 25.00 O ATOM 100 OE2 GLU A 8 -10.991 -7.016 -4.186 1.00 25.00 O ATOM 0 H GLU A 8 -9.200 -5.551 -0.517 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.257 -8.184 -0.241 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -8.149 -6.101 -2.438 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -7.394 -7.668 -2.646 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -9.531 -8.800 -2.277 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -10.313 -7.275 -1.910 1.00 25.00 H new ATOM 107 N TRP A 9 -5.811 -8.174 0.031 1.00 25.00 N ATOM 108 CA TRP A 9 -4.381 -8.211 0.323 1.00 25.00 C ATOM 109 C TRP A 9 -3.575 -7.943 -0.944 1.00 25.00 C ATOM 110 O TRP A 9 -3.452 -8.803 -1.812 1.00 25.00 O ATOM 111 CB TRP A 9 -4.016 -9.580 0.912 1.00 25.00 C ATOM 112 CG TRP A 9 -2.557 -9.743 1.267 1.00 25.00 C ATOM 113 CD1 TRP A 9 -1.676 -10.635 0.740 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.795 -8.988 2.234 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.446 -10.530 1.311 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.470 -9.522 2.232 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.088 -7.907 3.088 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.553 -9.006 3.048 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -1.056 -7.381 3.906 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.255 -7.942 3.877 1.00 25.00 C ATOM 0 H TRP A 9 -6.281 -9.072 0.146 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.142 -7.435 1.050 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.615 -9.747 1.807 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.291 -10.354 0.195 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -1.923 -11.342 -0.038 1.00 25.00 H new ATOM 0 HE1 TRP A 9 0.363 -11.110 1.088 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -3.082 -7.486 3.119 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.546 -9.431 3.027 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.265 -6.546 4.558 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.025 -7.529 4.512 1.00 25.00 H new ATOM 131 N ASP A 10 -3.025 -6.742 -1.037 1.00 25.00 N ATOM 132 CA ASP A 10 -2.185 -6.353 -2.166 1.00 25.00 C ATOM 133 C ASP A 10 -0.997 -5.583 -1.594 1.00 25.00 C ATOM 134 O ASP A 10 -0.934 -4.350 -1.697 1.00 25.00 O ATOM 135 CB ASP A 10 -2.998 -5.448 -3.106 1.00 25.00 C ATOM 136 CG ASP A 10 -2.194 -4.959 -4.276 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.352 -5.821 -4.728 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.309 -3.858 -4.745 1.00 25.00 O ATOM 0 H ASP A 10 -3.146 -6.010 -0.337 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.843 -7.221 -2.729 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.867 -5.996 -3.471 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.374 -4.592 -2.545 1.00 25.00 H new ATOM 143 N PRO A 11 -0.047 -6.298 -0.964 1.00 25.00 N ATOM 144 CA PRO A 11 1.000 -5.552 -0.271 1.00 25.00 C ATOM 145 C PRO A 11 1.939 -4.809 -1.191 1.00 25.00 C ATOM 146 O PRO A 11 2.339 -5.300 -2.250 1.00 25.00 O ATOM 147 CB PRO A 11 1.732 -6.631 0.531 1.00 25.00 C ATOM 148 CG PRO A 11 1.476 -7.892 -0.211 1.00 25.00 C ATOM 149 CD PRO A 11 0.072 -7.745 -0.717 1.00 25.00 C ATOM 0 HA PRO A 11 0.579 -4.757 0.344 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.799 -6.420 0.596 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.355 -6.689 1.552 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.183 -8.022 -1.031 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.576 -8.763 0.437 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.091 -8.323 -1.626 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.658 -8.090 0.015 1.00 25.00 H new ATOM 157 N VAL A 12 2.277 -3.604 -0.770 1.00 25.00 N ATOM 158 CA VAL A 12 3.199 -2.742 -1.488 1.00 25.00 C ATOM 159 C VAL A 12 4.027 -2.042 -0.429 1.00 25.00 C ATOM 160 O VAL A 12 3.626 -1.996 0.735 1.00 25.00 O ATOM 161 CB VAL A 12 2.454 -1.693 -2.361 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.737 -2.373 -3.538 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.446 -0.895 -1.530 1.00 25.00 C ATOM 0 H VAL A 12 1.915 -3.191 0.090 1.00 25.00 H new ATOM 0 HA VAL A 12 3.813 -3.329 -2.171 1.00 25.00 H new ATOM 0 HB VAL A 12 3.202 -1.003 -2.753 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.223 -1.620 -4.135 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.468 -2.891 -4.159 1.00 25.00 H new ATOM 0 HG13 VAL A 12 1.011 -3.091 -3.156 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.941 -0.170 -2.168 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.710 -1.574 -1.100 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.968 -0.372 -0.729 1.00 25.00 H new ATOM 173 N CYS A 13 5.161 -1.485 -0.820 1.00 25.00 N ATOM 174 CA CYS A 13 6.039 -0.800 0.118 1.00 25.00 C ATOM 175 C CYS A 13 6.380 0.587 -0.405 1.00 25.00 C ATOM 176 O CYS A 13 6.829 0.746 -1.552 1.00 25.00 O ATOM 177 CB CYS A 13 7.310 -1.612 0.308 1.00 25.00 C ATOM 178 SG CYS A 13 8.429 -0.953 1.583 1.00 25.00 S ATOM 0 H CYS A 13 5.497 -1.493 -1.783 1.00 25.00 H new ATOM 0 HA CYS A 13 5.531 -0.697 1.077 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.039 -2.635 0.571 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.844 -1.658 -0.641 1.00 25.00 H new ATOM 183 N GLY A 14 6.156 1.594 0.425 1.00 25.00 N ATOM 184 CA GLY A 14 6.425 2.966 0.029 1.00 25.00 C ATOM 185 C GLY A 14 7.893 3.324 0.145 1.00 25.00 C ATOM 186 O GLY A 14 8.695 2.541 0.644 1.00 25.00 O ATOM 0 H GLY A 14 5.791 1.488 1.371 1.00 25.00 H new ATOM 0 HA2 GLY A 14 6.098 3.115 -1.000 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.839 3.642 0.651 1.00 25.00 H new ATOM 190 N LYS A 15 8.247 4.528 -0.287 1.00 25.00 N ATOM 191 CA LYS A 15 9.630 5.028 -0.191 1.00 25.00 C ATOM 192 C LYS A 15 10.060 5.233 1.258 1.00 25.00 C ATOM 193 O LYS A 15 11.238 5.271 1.554 1.00 25.00 O ATOM 194 CB LYS A 15 9.775 6.344 -0.964 1.00 25.00 C ATOM 195 CG LYS A 15 9.692 6.161 -2.476 1.00 25.00 C ATOM 196 CD LYS A 15 9.954 7.452 -3.227 1.00 25.00 C ATOM 197 CE LYS A 15 9.869 7.211 -4.735 1.00 25.00 C ATOM 198 NZ LYS A 15 10.201 8.452 -5.521 1.00 25.00 N ATOM 0 H LYS A 15 7.596 5.188 -0.712 1.00 25.00 H new ATOM 0 HA LYS A 15 10.280 4.272 -0.631 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.995 7.034 -0.644 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.731 6.804 -0.711 1.00 25.00 H new ATOM 0 HG2 LYS A 15 10.415 5.408 -2.789 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.704 5.783 -2.740 1.00 25.00 H new ATOM 0 HD2 LYS A 15 9.227 8.208 -2.930 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.940 7.839 -2.968 1.00 25.00 H new ATOM 0 HE2 LYS A 15 10.554 6.410 -5.014 1.00 25.00 H new ATOM 0 HE3 LYS A 15 8.865 6.876 -4.993 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 10.132 8.247 -6.538 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 9.532 9.209 -5.274 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 11.169 8.758 -5.294 1.00 25.00 H new ATOM 212 N ASP A 16 9.086 5.306 2.150 1.00 25.00 N ATOM 213 CA ASP A 16 9.335 5.426 3.592 1.00 25.00 C ATOM 214 C ASP A 16 9.695 4.056 4.202 1.00 25.00 C ATOM 215 O ASP A 16 9.902 3.923 5.401 1.00 25.00 O ATOM 216 CB ASP A 16 8.077 5.991 4.262 1.00 25.00 C ATOM 217 CG ASP A 16 8.310 6.400 5.706 1.00 25.00 C ATOM 218 OD1 ASP A 16 9.422 6.836 6.047 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.377 6.232 6.518 1.00 25.00 O ATOM 0 H ASP A 16 8.097 5.284 1.903 1.00 25.00 H new ATOM 0 HA ASP A 16 10.178 6.096 3.759 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.727 6.855 3.697 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.285 5.244 4.225 1.00 25.00 H new ATOM 224 N GLY A 17 9.740 3.023 3.369 1.00 25.00 N ATOM 225 CA GLY A 17 10.095 1.693 3.846 1.00 25.00 C ATOM 226 C GLY A 17 8.979 1.017 4.614 1.00 25.00 C ATOM 227 O GLY A 17 9.213 0.070 5.350 1.00 25.00 O ATOM 0 H GLY A 17 9.537 3.079 2.371 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.370 1.070 2.995 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.975 1.766 4.485 1.00 25.00 H new ATOM 231 N LYS A 18 7.760 1.520 4.474 1.00 25.00 N ATOM 232 CA LYS A 18 6.619 0.968 5.210 1.00 25.00 C ATOM 233 C LYS A 18 5.724 0.161 4.285 1.00 25.00 C ATOM 234 O LYS A 18 5.435 0.586 3.160 1.00 25.00 O ATOM 235 CB LYS A 18 5.803 2.089 5.871 1.00 25.00 C ATOM 236 CG LYS A 18 6.622 3.087 6.709 1.00 25.00 C ATOM 237 CD LYS A 18 7.428 2.428 7.838 1.00 25.00 C ATOM 238 CE LYS A 18 8.065 3.474 8.769 1.00 25.00 C ATOM 239 NZ LYS A 18 8.986 4.428 8.052 1.00 25.00 N ATOM 0 H LYS A 18 7.531 2.304 3.863 1.00 25.00 H new ATOM 0 HA LYS A 18 7.009 0.311 5.987 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.275 2.640 5.093 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.046 1.637 6.511 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.306 3.625 6.052 1.00 25.00 H new ATOM 0 HG3 LYS A 18 5.947 3.826 7.140 1.00 25.00 H new ATOM 0 HD2 LYS A 18 6.775 1.775 8.417 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.208 1.800 7.409 1.00 25.00 H new ATOM 0 HE2 LYS A 18 7.275 4.042 9.260 1.00 25.00 H new ATOM 0 HE3 LYS A 18 8.623 2.961 9.553 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 9.861 4.544 8.601 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.215 4.048 7.111 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 8.518 5.351 7.948 1.00 25.00 H new ATOM 253 N THR A 19 5.279 -0.987 4.771 1.00 25.00 N ATOM 254 CA THR A 19 4.359 -1.849 4.033 1.00 25.00 C ATOM 255 C THR A 19 2.934 -1.350 4.220 1.00 25.00 C ATOM 256 O THR A 19 2.505 -1.083 5.339 1.00 25.00 O ATOM 257 CB THR A 19 4.424 -3.313 4.551 1.00 25.00 C ATOM 258 OG1 THR A 19 5.726 -3.842 4.304 1.00 25.00 O ATOM 259 CG2 THR A 19 3.424 -4.217 3.835 1.00 25.00 C ATOM 0 H THR A 19 5.543 -1.350 5.687 1.00 25.00 H new ATOM 0 HA THR A 19 4.649 -1.823 2.983 1.00 25.00 H new ATOM 0 HB THR A 19 4.189 -3.290 5.615 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.292 -3.147 3.907 1.00 25.00 H new ATOM 0 HG21 THR A 19 3.504 -5.231 4.228 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.413 -3.843 3.998 1.00 25.00 H new ATOM 0 HG23 THR A 19 3.640 -4.224 2.767 1.00 25.00 H new ATOM 267 N TYR A 20 2.192 -1.277 3.127 1.00 25.00 N ATOM 268 CA TYR A 20 0.775 -0.940 3.165 1.00 25.00 C ATOM 269 C TYR A 20 0.026 -2.167 2.685 1.00 25.00 C ATOM 270 O TYR A 20 0.485 -2.853 1.774 1.00 25.00 O ATOM 271 CB TYR A 20 0.500 0.276 2.291 1.00 25.00 C ATOM 272 CG TYR A 20 1.075 1.527 2.903 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.421 1.890 2.687 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.287 2.341 3.736 1.00 25.00 C ATOM 275 CE1 TYR A 20 2.971 3.043 3.302 1.00 25.00 C ATOM 276 CE2 TYR A 20 0.835 3.495 4.355 1.00 25.00 C ATOM 277 CZ TYR A 20 2.175 3.829 4.134 1.00 25.00 C ATOM 278 OH TYR A 20 2.722 4.928 4.742 1.00 25.00 O ATOM 0 H TYR A 20 2.553 -1.449 2.189 1.00 25.00 H new ATOM 0 HA TYR A 20 0.449 -0.674 4.170 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.930 0.121 1.302 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.575 0.395 2.156 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.041 1.282 2.045 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.748 2.085 3.907 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.002 3.311 3.127 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.220 4.112 4.993 1.00 25.00 H new ATOM 0 HH TYR A 20 2.041 5.373 5.288 1.00 25.00 H new ATOM 288 N SER A 21 -1.075 -2.484 3.357 1.00 25.00 N ATOM 289 CA SER A 21 -1.810 -3.720 3.096 1.00 25.00 C ATOM 290 C SER A 21 -2.315 -3.802 1.664 1.00 25.00 C ATOM 291 O SER A 21 -2.065 -4.782 0.983 1.00 25.00 O ATOM 292 CB SER A 21 -2.983 -3.833 4.068 1.00 25.00 C ATOM 293 OG SER A 21 -3.648 -2.584 4.189 1.00 25.00 O ATOM 0 H SER A 21 -1.481 -1.901 4.089 1.00 25.00 H new ATOM 0 HA SER A 21 -1.119 -4.550 3.243 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.682 -4.592 3.717 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.624 -4.157 5.045 1.00 25.00 H new ATOM 0 HG SER A 21 -4.398 -2.672 4.813 1.00 25.00 H new ATOM 299 N ASN A 22 -3.077 -2.807 1.231 1.00 25.00 N ATOM 300 CA ASN A 22 -3.381 -2.632 -0.191 1.00 25.00 C ATOM 301 C ASN A 22 -2.648 -1.400 -0.763 1.00 25.00 C ATOM 302 O ASN A 22 -2.219 -0.500 -0.019 1.00 25.00 O ATOM 303 CB ASN A 22 -4.899 -2.624 -0.460 1.00 25.00 C ATOM 304 CG ASN A 22 -5.623 -1.554 0.291 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.059 -0.538 0.614 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.876 -1.762 0.556 1.00 25.00 N ATOM 0 H ASN A 22 -3.498 -2.106 1.841 1.00 25.00 H new ATOM 0 HA ASN A 22 -2.998 -3.498 -0.730 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.072 -2.490 -1.528 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.315 -3.594 -0.189 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.417 -1.054 1.053 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.320 -2.634 0.267 1.00 25.00 H new ATOM 313 N LEU A 23 -2.615 -1.304 -2.086 1.00 25.00 N ATOM 314 CA LEU A 23 -2.091 -0.116 -2.771 1.00 25.00 C ATOM 315 C LEU A 23 -2.934 1.126 -2.449 1.00 25.00 C ATOM 316 O LEU A 23 -2.445 2.251 -2.477 1.00 25.00 O ATOM 317 CB LEU A 23 -2.085 -0.367 -4.287 1.00 25.00 C ATOM 318 CG LEU A 23 -1.544 0.753 -5.200 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.072 1.079 -4.928 1.00 25.00 C ATOM 320 CD2 LEU A 23 -1.710 0.332 -6.657 1.00 25.00 C ATOM 0 H LEU A 23 -2.946 -2.036 -2.714 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.075 0.068 -2.422 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -1.497 -1.266 -4.475 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.108 -0.585 -4.594 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.117 1.655 -4.988 1.00 25.00 H new ATOM 0 HD11 LEU A 23 0.255 1.873 -5.599 1.00 25.00 H new ATOM 0 HD12 LEU A 23 0.043 1.406 -3.895 1.00 25.00 H new ATOM 0 HD13 LEU A 23 0.535 0.189 -5.096 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -1.330 1.119 -7.309 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -1.153 -0.588 -6.836 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -2.766 0.164 -6.869 1.00 25.00 H new ATOM 332 N CYS A 24 -4.195 0.923 -2.108 1.00 25.00 N ATOM 333 CA CYS A 24 -5.073 2.038 -1.771 1.00 25.00 C ATOM 334 C CYS A 24 -4.603 2.788 -0.519 1.00 25.00 C ATOM 335 O CYS A 24 -4.608 4.008 -0.502 1.00 25.00 O ATOM 336 CB CYS A 24 -6.496 1.529 -1.583 1.00 25.00 C ATOM 337 SG CYS A 24 -7.117 0.691 -3.071 1.00 25.00 S ATOM 0 H CYS A 24 -4.635 0.004 -2.056 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.043 2.748 -2.597 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.527 0.840 -0.739 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.151 2.365 -1.337 1.00 25.00 H new ATOM 342 N TRP A 25 -4.158 2.085 0.511 1.00 25.00 N ATOM 343 CA TRP A 25 -3.660 2.756 1.712 1.00 25.00 C ATOM 344 C TRP A 25 -2.329 3.440 1.434 1.00 25.00 C ATOM 345 O TRP A 25 -2.052 4.493 1.999 1.00 25.00 O ATOM 346 CB TRP A 25 -3.531 1.785 2.887 1.00 25.00 C ATOM 347 CG TRP A 25 -4.872 1.343 3.417 1.00 25.00 C ATOM 348 CD1 TRP A 25 -5.360 0.080 3.482 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.915 2.181 3.963 1.00 25.00 C ATOM 350 NE1 TRP A 25 -6.618 0.049 4.007 1.00 25.00 N ATOM 351 CE2 TRP A 25 -7.002 1.325 4.311 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.043 3.567 4.193 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -8.204 1.814 4.863 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.251 4.065 4.750 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.319 3.177 5.078 1.00 25.00 C ATOM 0 H TRP A 25 -4.129 1.066 0.545 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.390 3.516 1.990 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.962 0.911 2.571 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.966 2.261 3.688 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.818 -0.796 3.157 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -7.181 -0.790 4.150 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.234 4.240 3.949 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -9.013 1.143 5.111 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.362 5.125 4.927 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.230 3.574 5.500 1.00 25.00 H new ATOM 366 N LEU A 26 -1.549 2.900 0.506 1.00 25.00 N ATOM 367 CA LEU A 26 -0.316 3.575 0.078 1.00 25.00 C ATOM 368 C LEU A 26 -0.699 4.919 -0.561 1.00 25.00 C ATOM 369 O LEU A 26 -0.094 5.950 -0.270 1.00 25.00 O ATOM 370 CB LEU A 26 0.465 2.676 -0.903 1.00 25.00 C ATOM 371 CG LEU A 26 1.825 3.108 -1.491 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.660 4.053 -2.682 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.732 3.734 -0.456 1.00 25.00 C ATOM 0 H LEU A 26 -1.737 2.013 0.039 1.00 25.00 H new ATOM 0 HA LEU A 26 0.337 3.763 0.931 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.627 1.724 -0.398 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.196 2.480 -1.747 1.00 25.00 H new ATOM 0 HG LEU A 26 2.299 2.191 -1.841 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.642 4.332 -3.064 1.00 25.00 H new ATOM 0 HD12 LEU A 26 1.093 3.553 -3.467 1.00 25.00 H new ATOM 0 HD13 LEU A 26 1.127 4.949 -2.364 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.675 4.019 -0.923 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.251 4.619 -0.039 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.925 3.016 0.341 1.00 25.00 H new ATOM 385 N ASN A 27 -1.745 4.914 -1.380 1.00 25.00 N ATOM 386 CA ASN A 27 -2.244 6.143 -2.006 1.00 25.00 C ATOM 387 C ASN A 27 -2.762 7.137 -0.966 1.00 25.00 C ATOM 388 O ASN A 27 -2.501 8.327 -1.079 1.00 25.00 O ATOM 389 CB ASN A 27 -3.370 5.825 -3.004 1.00 25.00 C ATOM 390 CG ASN A 27 -3.944 7.069 -3.654 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.145 7.331 -3.577 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.105 7.830 -4.306 1.00 25.00 N ATOM 0 H ASN A 27 -2.267 4.074 -1.629 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.404 6.597 -2.532 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -2.987 5.159 -3.778 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.167 5.289 -2.488 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -3.438 8.673 -4.773 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.117 7.581 -4.348 1.00 25.00 H new ATOM 399 N GLU A 28 -3.476 6.659 0.047 1.00 25.00 N ATOM 400 CA GLU A 28 -3.997 7.550 1.092 1.00 25.00 C ATOM 401 C GLU A 28 -2.873 8.219 1.875 1.00 25.00 C ATOM 402 O GLU A 28 -3.002 9.363 2.287 1.00 25.00 O ATOM 403 CB GLU A 28 -4.886 6.795 2.093 1.00 25.00 C ATOM 404 CG GLU A 28 -6.185 6.250 1.516 1.00 25.00 C ATOM 405 CD GLU A 28 -6.947 7.278 0.736 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.285 8.320 1.427 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.203 7.160 -0.429 1.00 25.00 O ATOM 0 H GLU A 28 -3.708 5.674 0.172 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.586 8.306 0.572 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.315 5.965 2.510 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.126 7.464 2.920 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -5.963 5.401 0.870 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.811 5.878 2.327 1.00 25.00 H new ATOM 414 N ALA A 29 -1.787 7.494 2.096 1.00 25.00 N ATOM 415 CA ALA A 29 -0.657 8.020 2.854 1.00 25.00 C ATOM 416 C ALA A 29 0.195 8.981 2.008 1.00 25.00 C ATOM 417 O ALA A 29 0.980 9.755 2.542 1.00 25.00 O ATOM 418 CB ALA A 29 0.187 6.862 3.366 1.00 25.00 C ATOM 0 H ALA A 29 -1.662 6.538 1.762 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.042 8.592 3.698 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.033 7.251 3.933 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.420 6.226 4.010 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.554 6.278 2.522 1.00 25.00 H new ATOM 424 N GLY A 30 0.039 8.916 0.693 1.00 25.00 N ATOM 425 CA GLY A 30 0.739 9.829 -0.203 1.00 25.00 C ATOM 426 C GLY A 30 2.206 9.512 -0.428 1.00 25.00 C ATOM 427 O GLY A 30 2.919 10.276 -1.079 1.00 25.00 O ATOM 0 H GLY A 30 -0.565 8.242 0.222 1.00 25.00 H new ATOM 0 HA2 GLY A 30 0.231 9.828 -1.167 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.659 10.839 0.198 1.00 25.00 H new ATOM 431 N VAL A 31 2.678 8.396 0.104 1.00 25.00 N ATOM 432 CA VAL A 31 4.061 8.007 -0.063 1.00 25.00 C ATOM 433 C VAL A 31 4.225 7.515 -1.479 1.00 25.00 C ATOM 434 O VAL A 31 3.381 6.802 -2.012 1.00 25.00 O ATOM 435 CB VAL A 31 4.493 6.856 0.892 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.978 6.981 1.238 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.659 6.854 2.166 1.00 25.00 C ATOM 0 H VAL A 31 2.119 7.745 0.656 1.00 25.00 H new ATOM 0 HA VAL A 31 4.681 8.874 0.166 1.00 25.00 H new ATOM 0 HB VAL A 31 4.325 5.912 0.374 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.265 6.169 1.906 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.570 6.926 0.325 1.00 25.00 H new ATOM 0 HG13 VAL A 31 6.158 7.937 1.730 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.984 6.039 2.813 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.787 7.803 2.686 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.608 6.718 1.912 1.00 25.00 H new ATOM 447 N GLY A 32 5.343 7.867 -2.076 1.00 25.00 N ATOM 448 CA GLY A 32 5.656 7.354 -3.393 1.00 25.00 C ATOM 449 C GLY A 32 5.875 5.861 -3.263 1.00 25.00 C ATOM 450 O GLY A 32 6.369 5.394 -2.237 1.00 25.00 O ATOM 0 H GLY A 32 6.041 8.496 -1.679 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.843 7.563 -4.088 1.00 25.00 H new ATOM 0 HA3 GLY A 32 6.548 7.839 -3.791 1.00 25.00 H new ATOM 454 N LEU A 33 5.520 5.109 -4.290 1.00 25.00 N ATOM 455 CA LEU A 33 5.727 3.666 -4.289 1.00 25.00 C ATOM 456 C LEU A 33 7.219 3.391 -4.464 1.00 25.00 C ATOM 457 O LEU A 33 7.889 4.095 -5.221 1.00 25.00 O ATOM 458 CB LEU A 33 4.943 3.042 -5.453 1.00 25.00 C ATOM 459 CG LEU A 33 4.994 1.511 -5.593 1.00 25.00 C ATOM 460 CD1 LEU A 33 4.350 0.830 -4.398 1.00 25.00 C ATOM 461 CD2 LEU A 33 4.279 1.084 -6.871 1.00 25.00 C ATOM 0 H LEU A 33 5.086 5.472 -5.139 1.00 25.00 H new ATOM 0 HA LEU A 33 5.379 3.233 -3.351 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.899 3.338 -5.354 1.00 25.00 H new ATOM 0 HB3 LEU A 33 5.311 3.479 -6.381 1.00 25.00 H new ATOM 0 HG LEU A 33 6.040 1.209 -5.638 1.00 25.00 H new ATOM 0 HD11 LEU A 33 4.401 -0.251 -4.525 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.879 1.114 -3.488 1.00 25.00 H new ATOM 0 HD13 LEU A 33 3.307 1.138 -4.322 1.00 25.00 H new ATOM 0 HD21 LEU A 33 4.318 -0.001 -6.965 1.00 25.00 H new ATOM 0 HD22 LEU A 33 3.239 1.407 -6.831 1.00 25.00 H new ATOM 0 HD23 LEU A 33 4.768 1.540 -7.731 1.00 25.00 H new ATOM 473 N ASP A 34 7.735 2.364 -3.804 1.00 25.00 N ATOM 474 CA ASP A 34 9.121 1.944 -4.019 1.00 25.00 C ATOM 475 C ASP A 34 9.188 0.477 -4.413 1.00 25.00 C ATOM 476 O ASP A 34 9.740 0.153 -5.453 1.00 25.00 O ATOM 477 CB ASP A 34 9.959 2.174 -2.760 1.00 25.00 C ATOM 478 CG ASP A 34 11.443 2.002 -2.993 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.780 1.710 -4.217 1.00 25.00 O ATOM 480 OD2 ASP A 34 12.249 2.111 -2.121 1.00 25.00 O ATOM 0 H ASP A 34 7.223 1.807 -3.120 1.00 25.00 H new ATOM 0 HA ASP A 34 9.527 2.547 -4.831 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.771 3.180 -2.385 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.636 1.479 -1.985 1.00 25.00 H new ATOM 485 N HIS A 35 8.686 -0.410 -3.564 1.00 25.00 N ATOM 486 CA HIS A 35 8.678 -1.840 -3.875 1.00 25.00 C ATOM 487 C HIS A 35 7.256 -2.328 -4.087 1.00 25.00 C ATOM 488 O HIS A 35 6.325 -1.796 -3.486 1.00 25.00 O ATOM 489 CB HIS A 35 9.381 -2.639 -2.780 1.00 25.00 C ATOM 490 CG HIS A 35 10.590 -1.949 -2.231 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.805 -1.326 -1.046 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.791 -1.801 -2.932 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 12.071 -0.831 -1.037 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.643 -1.118 -2.176 1.00 25.00 N flip ATOM 0 H HIS A 35 8.281 -0.170 -2.659 1.00 25.00 H new ATOM 0 HA HIS A 35 9.230 -1.995 -4.802 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.678 -2.827 -1.968 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.675 -3.610 -3.179 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.129 -1.243 -0.287 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.992 -2.179 -3.923 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.529 -0.290 -0.222 1.00 25.00 H new ATOM 502 N GLU A 36 7.100 -3.390 -4.854 1.00 25.00 N ATOM 503 CA GLU A 36 5.831 -4.104 -4.913 1.00 25.00 C ATOM 504 C GLU A 36 6.070 -5.272 -3.974 1.00 25.00 C ATOM 505 O GLU A 36 7.197 -5.754 -3.884 1.00 25.00 O ATOM 506 CB GLU A 36 5.530 -4.583 -6.334 1.00 25.00 C ATOM 507 CG GLU A 36 5.195 -3.448 -7.295 1.00 25.00 C ATOM 508 CD GLU A 36 4.908 -3.940 -8.683 1.00 25.00 C ATOM 509 OE1 GLU A 36 5.696 -4.549 -9.340 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.715 -3.650 -9.100 1.00 25.00 O ATOM 0 H GLU A 36 7.833 -3.780 -5.446 1.00 25.00 H new ATOM 0 HA GLU A 36 4.973 -3.492 -4.635 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.392 -5.130 -6.716 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.695 -5.283 -6.305 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.330 -2.901 -6.920 1.00 25.00 H new ATOM 0 HG3 GLU A 36 6.027 -2.745 -7.327 1.00 25.00 H new ATOM 517 N GLY A 37 5.052 -5.679 -3.238 1.00 25.00 N ATOM 518 CA GLY A 37 5.226 -6.698 -2.220 1.00 25.00 C ATOM 519 C GLY A 37 5.500 -6.028 -0.890 1.00 25.00 C ATOM 520 O GLY A 37 5.698 -4.812 -0.819 1.00 25.00 O ATOM 0 H GLY A 37 4.101 -5.322 -3.325 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.332 -7.318 -2.152 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.052 -7.358 -2.486 1.00 25.00 H new ATOM 524 N GLU A 38 5.481 -6.815 0.171 1.00 25.00 N ATOM 525 CA GLU A 38 5.728 -6.304 1.516 1.00 25.00 C ATOM 526 C GLU A 38 7.230 -6.110 1.718 1.00 25.00 C ATOM 527 O GLU A 38 8.037 -6.663 0.975 1.00 25.00 O ATOM 528 CB GLU A 38 5.164 -7.268 2.573 1.00 25.00 C ATOM 529 CG GLU A 38 5.213 -8.745 2.184 1.00 25.00 C ATOM 530 CD GLU A 38 4.881 -9.654 3.334 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.904 -9.237 4.059 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.450 -10.676 3.556 1.00 25.00 O ATOM 0 H GLU A 38 5.296 -7.817 0.131 1.00 25.00 H new ATOM 0 HA GLU A 38 5.223 -5.345 1.631 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.719 -7.133 3.501 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.129 -6.995 2.778 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.513 -8.926 1.368 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.208 -8.986 1.810 1.00 25.00 H new ATOM 539 N CYS A 39 7.588 -5.329 2.724 1.00 25.00 N ATOM 540 CA CYS A 39 8.979 -5.037 3.043 1.00 25.00 C ATOM 541 C CYS A 39 9.131 -5.002 4.559 1.00 25.00 C ATOM 542 O CYS A 39 8.131 -4.998 5.289 1.00 25.00 O ATOM 543 CB CYS A 39 9.368 -3.682 2.447 1.00 25.00 C ATOM 544 SG CYS A 39 8.322 -2.326 3.061 1.00 25.00 S ATOM 0 H CYS A 39 6.919 -4.876 3.347 1.00 25.00 H new ATOM 0 HA CYS A 39 9.630 -5.804 2.624 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.410 -3.469 2.685 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.293 -3.731 1.361 1.00 25.00 H new ATOM 549 N LEU A 40 10.373 -4.968 5.012 1.00 25.00 N ATOM 550 CA LEU A 40 10.723 -4.902 6.423 1.00 25.00 C ATOM 551 C LEU A 40 12.066 -4.194 6.399 1.00 25.00 C ATOM 552 O LEU A 40 12.479 -3.580 7.399 1.00 25.00 O ATOM 553 CB LEU A 40 10.844 -6.319 7.013 1.00 25.00 C ATOM 554 CG LEU A 40 11.218 -6.427 8.500 1.00 25.00 C ATOM 555 CD1 LEU A 40 10.173 -5.758 9.390 1.00 25.00 C ATOM 556 CD2 LEU A 40 11.348 -7.902 8.872 1.00 25.00 C ATOM 557 OXT LEU A 40 12.659 -4.229 5.292 1.00 25.00 O ATOM 0 H LEU A 40 11.185 -4.986 4.396 1.00 25.00 H new ATOM 0 HA LEU A 40 9.983 -4.391 7.039 1.00 25.00 H new ATOM 0 HB2 LEU A 40 9.892 -6.830 6.865 1.00 25.00 H new ATOM 0 HB3 LEU A 40 11.591 -6.864 6.436 1.00 25.00 H new ATOM 0 HG LEU A 40 12.166 -5.912 8.658 1.00 25.00 H new ATOM 0 HD11 LEU A 40 10.470 -5.854 10.434 1.00 25.00 H new ATOM 0 HD12 LEU A 40 10.096 -4.702 9.130 1.00 25.00 H new ATOM 0 HD13 LEU A 40 9.207 -6.240 9.242 1.00 25.00 H new ATOM 0 HD21 LEU A 40 11.613 -7.990 9.926 1.00 25.00 H new ATOM 0 HD22 LEU A 40 10.399 -8.407 8.694 1.00 25.00 H new ATOM 0 HD23 LEU A 40 12.125 -8.364 8.263 1.00 25.00 H new TER 569 LEU A 40