USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -159:sc= 1.22 (180deg=0.783) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -40:sc= -0.411 USER MOD Single : A 28 SER OG : rot 180:sc= 0.178 USER MOD Single : A 32 GLN : amide:sc= -0.232 K(o=-0.23,f=-4.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.419 2.669 -4.385 1.00 0.00 N ATOM 2 CA SER A 1 7.674 3.896 -3.601 1.00 0.00 C ATOM 3 C SER A 1 6.739 3.973 -2.403 1.00 0.00 C ATOM 4 O SER A 1 5.516 3.923 -2.553 1.00 0.00 O ATOM 5 CB SER A 1 7.474 5.115 -4.506 1.00 0.00 C ATOM 6 OG SER A 1 7.653 6.328 -3.787 1.00 0.00 O ATOM 0 H1 SER A 1 8.255 2.445 -4.961 1.00 0.00 H new ATOM 0 H2 SER A 1 7.222 1.879 -3.738 1.00 0.00 H new ATOM 0 H3 SER A 1 6.600 2.819 -5.008 1.00 0.00 H new ATOM 0 HA SER A 1 8.698 3.877 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.180 5.074 -5.336 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.473 5.090 -4.937 1.00 0.00 H new ATOM 0 HG SER A 1 7.521 7.089 -4.391 1.00 0.00 H new ATOM 14 N PHE A 2 7.311 4.098 -1.213 1.00 0.00 N ATOM 15 CA PHE A 2 6.511 4.188 -0.005 1.00 0.00 C ATOM 16 C PHE A 2 6.218 5.646 0.338 1.00 0.00 C ATOM 17 O PHE A 2 5.129 5.965 0.804 1.00 0.00 O ATOM 18 CB PHE A 2 7.185 3.458 1.172 1.00 0.00 C ATOM 19 CG PHE A 2 8.532 3.995 1.585 1.00 0.00 C ATOM 20 CD1 PHE A 2 8.635 5.095 2.425 1.00 0.00 C ATOM 21 CD2 PHE A 2 9.697 3.382 1.152 1.00 0.00 C ATOM 22 CE1 PHE A 2 9.869 5.575 2.815 1.00 0.00 C ATOM 23 CE2 PHE A 2 10.935 3.857 1.541 1.00 0.00 C ATOM 24 CZ PHE A 2 11.021 4.956 2.372 1.00 0.00 C ATOM 0 H PHE A 2 8.319 4.139 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 2 5.561 3.688 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.517 3.500 2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.298 2.407 0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.738 5.582 2.778 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.637 2.522 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.933 6.434 3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.834 3.369 1.195 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.987 5.331 2.675 1.00 0.00 H new ATOM 34 N GLY A 3 7.194 6.521 0.104 1.00 0.00 N ATOM 35 CA GLY A 3 7.035 7.936 0.402 1.00 0.00 C ATOM 36 C GLY A 3 5.825 8.555 -0.269 1.00 0.00 C ATOM 37 O GLY A 3 5.026 9.229 0.384 1.00 0.00 O ATOM 0 H GLY A 3 8.101 6.272 -0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.950 8.066 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.931 8.470 0.086 1.00 0.00 H new ATOM 41 N LEU A 4 5.688 8.325 -1.567 1.00 0.00 N ATOM 42 CA LEU A 4 4.563 8.861 -2.322 1.00 0.00 C ATOM 43 C LEU A 4 3.258 8.259 -1.819 1.00 0.00 C ATOM 44 O LEU A 4 2.245 8.948 -1.688 1.00 0.00 O ATOM 45 CB LEU A 4 4.737 8.566 -3.815 1.00 0.00 C ATOM 46 CG LEU A 4 3.612 9.083 -4.715 1.00 0.00 C ATOM 47 CD1 LEU A 4 3.531 10.599 -4.652 1.00 0.00 C ATOM 48 CD2 LEU A 4 3.821 8.617 -6.147 1.00 0.00 C ATOM 0 H LEU A 4 6.342 7.771 -2.120 1.00 0.00 H new ATOM 0 HA LEU A 4 4.531 9.941 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.678 9.003 -4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.822 7.488 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 4 2.667 8.675 -4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.725 10.947 -5.298 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.334 10.911 -3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.476 11.028 -4.986 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.012 8.993 -6.774 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.774 8.996 -6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.827 7.527 -6.178 1.00 0.00 H new ATOM 60 N CYS A 5 3.298 6.966 -1.533 1.00 0.00 N ATOM 61 CA CYS A 5 2.133 6.250 -1.044 1.00 0.00 C ATOM 62 C CYS A 5 1.673 6.797 0.308 1.00 0.00 C ATOM 63 O CYS A 5 0.477 6.943 0.545 1.00 0.00 O ATOM 64 CB CYS A 5 2.439 4.759 -0.935 1.00 0.00 C ATOM 65 SG CYS A 5 1.004 3.745 -0.479 1.00 0.00 S ATOM 0 H CYS A 5 4.133 6.389 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 5 1.323 6.396 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.831 4.408 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.225 4.613 -0.194 1.00 0.00 H new ATOM 70 N ARG A 6 2.625 7.105 1.190 1.00 0.00 N ATOM 71 CA ARG A 6 2.299 7.640 2.512 1.00 0.00 C ATOM 72 C ARG A 6 1.532 8.948 2.385 1.00 0.00 C ATOM 73 O ARG A 6 0.557 9.182 3.099 1.00 0.00 O ATOM 74 CB ARG A 6 3.564 7.867 3.343 1.00 0.00 C ATOM 75 CG ARG A 6 4.385 6.610 3.563 1.00 0.00 C ATOM 76 CD ARG A 6 3.569 5.507 4.219 1.00 0.00 C ATOM 77 NE ARG A 6 4.315 4.250 4.299 1.00 0.00 N ATOM 78 CZ ARG A 6 5.412 4.074 5.040 1.00 0.00 C ATOM 79 NH1 ARG A 6 5.831 5.031 5.861 1.00 0.00 N ATOM 80 NH2 ARG A 6 6.073 2.927 4.980 1.00 0.00 N ATOM 0 H ARG A 6 3.623 6.994 1.014 1.00 0.00 H new ATOM 0 HA ARG A 6 1.675 6.905 3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.185 8.613 2.847 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.282 8.280 4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.771 6.256 2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.247 6.844 4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.276 5.820 5.221 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.651 5.349 3.653 1.00 0.00 H new ATOM 0 HE ARG A 6 3.975 3.458 3.754 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.314 5.908 5.929 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.670 4.889 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.744 2.180 4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.911 2.791 5.545 1.00 0.00 H new ATOM 94 N LEU A 7 1.969 9.787 1.455 1.00 0.00 N ATOM 95 CA LEU A 7 1.318 11.067 1.212 1.00 0.00 C ATOM 96 C LEU A 7 -0.111 10.847 0.731 1.00 0.00 C ATOM 97 O LEU A 7 -1.018 11.620 1.048 1.00 0.00 O ATOM 98 CB LEU A 7 2.100 11.875 0.173 1.00 0.00 C ATOM 99 CG LEU A 7 3.554 12.176 0.537 1.00 0.00 C ATOM 100 CD1 LEU A 7 4.237 12.943 -0.584 1.00 0.00 C ATOM 101 CD2 LEU A 7 3.629 12.958 1.839 1.00 0.00 C ATOM 0 H LEU A 7 2.773 9.603 0.855 1.00 0.00 H new ATOM 0 HA LEU A 7 1.295 11.627 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.084 11.332 -0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.582 12.819 0.006 1.00 0.00 H new ATOM 0 HG LEU A 7 4.076 11.229 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.271 13.148 -0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.217 12.348 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.713 13.884 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.672 13.162 2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.091 13.899 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.178 12.373 2.641 1.00 0.00 H new ATOM 113 N ARG A 8 -0.301 9.782 -0.036 1.00 0.00 N ATOM 114 CA ARG A 8 -1.609 9.440 -0.576 1.00 0.00 C ATOM 115 C ARG A 8 -2.410 8.591 0.418 1.00 0.00 C ATOM 116 O ARG A 8 -3.468 8.054 0.082 1.00 0.00 O ATOM 117 CB ARG A 8 -1.429 8.710 -1.906 1.00 0.00 C ATOM 118 CG ARG A 8 -2.605 8.866 -2.855 1.00 0.00 C ATOM 119 CD ARG A 8 -2.167 8.694 -4.298 1.00 0.00 C ATOM 120 NE ARG A 8 -1.170 9.693 -4.683 1.00 0.00 N ATOM 121 CZ ARG A 8 -0.615 9.778 -5.890 1.00 0.00 C ATOM 122 NH1 ARG A 8 -0.928 8.906 -6.841 1.00 0.00 N ATOM 123 NH2 ARG A 8 0.266 10.740 -6.140 1.00 0.00 N ATOM 0 H ARG A 8 0.442 9.135 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.176 10.355 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.528 9.081 -2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.271 7.650 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.372 8.130 -2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.055 9.850 -2.723 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.754 7.695 -4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.034 8.774 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.880 10.371 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.599 8.162 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.497 8.980 -7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.513 11.408 -5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.695 10.811 -7.063 1.00 0.00 H new ATOM 137 N ARG A 9 -1.897 8.502 1.648 1.00 0.00 N ATOM 138 CA ARG A 9 -2.536 7.753 2.737 1.00 0.00 C ATOM 139 C ARG A 9 -2.646 6.257 2.441 1.00 0.00 C ATOM 140 O ARG A 9 -3.658 5.620 2.750 1.00 0.00 O ATOM 141 CB ARG A 9 -3.914 8.337 3.068 1.00 0.00 C ATOM 142 CG ARG A 9 -3.874 9.448 4.109 1.00 0.00 C ATOM 143 CD ARG A 9 -2.964 10.590 3.686 1.00 0.00 C ATOM 144 NE ARG A 9 -2.754 11.549 4.768 1.00 0.00 N ATOM 145 CZ ARG A 9 -1.920 12.584 4.694 1.00 0.00 C ATOM 146 NH1 ARG A 9 -1.231 12.810 3.583 1.00 0.00 N ATOM 147 NH2 ARG A 9 -1.778 13.395 5.734 1.00 0.00 N ATOM 0 H ARG A 9 -1.022 8.950 1.919 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.888 7.859 3.607 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.364 8.724 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.561 7.537 3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.882 9.829 4.272 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.529 9.042 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.003 10.188 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.399 11.101 2.827 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.278 11.417 5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.339 12.189 2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.593 13.604 3.531 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.307 13.225 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.139 14.188 5.679 1.00 0.00 H new ATOM 161 N GLY A 10 -1.590 5.695 1.876 1.00 0.00 N ATOM 162 CA GLY A 10 -1.568 4.279 1.583 1.00 0.00 C ATOM 163 C GLY A 10 -0.902 3.499 2.699 1.00 0.00 C ATOM 164 O GLY A 10 0.139 3.913 3.212 1.00 0.00 O ATOM 0 H GLY A 10 -0.742 6.198 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.587 3.918 1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.036 4.107 0.647 1.00 0.00 H new ATOM 168 N PHE A 11 -1.493 2.377 3.084 1.00 0.00 N ATOM 169 CA PHE A 11 -0.935 1.557 4.149 1.00 0.00 C ATOM 170 C PHE A 11 -0.056 0.450 3.578 1.00 0.00 C ATOM 171 O PHE A 11 -0.434 -0.236 2.626 1.00 0.00 O ATOM 172 CB PHE A 11 -2.044 0.977 5.041 1.00 0.00 C ATOM 173 CG PHE A 11 -3.078 0.155 4.319 1.00 0.00 C ATOM 174 CD1 PHE A 11 -4.189 0.758 3.754 1.00 0.00 C ATOM 175 CD2 PHE A 11 -2.950 -1.222 4.229 1.00 0.00 C ATOM 176 CE1 PHE A 11 -5.150 0.007 3.109 1.00 0.00 C ATOM 177 CE2 PHE A 11 -3.908 -1.979 3.583 1.00 0.00 C ATOM 178 CZ PHE A 11 -5.010 -1.363 3.023 1.00 0.00 C ATOM 0 H PHE A 11 -2.355 2.015 2.677 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.309 2.196 4.772 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.583 0.358 5.811 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.547 1.799 5.551 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.305 1.830 3.819 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.092 -1.709 4.669 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.011 0.491 2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.795 -3.051 3.516 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.761 -1.953 2.519 1.00 0.00 H new ATOM 188 N CYS A 12 1.123 0.289 4.156 1.00 0.00 N ATOM 189 CA CYS A 12 2.057 -0.727 3.703 1.00 0.00 C ATOM 190 C CYS A 12 1.658 -2.101 4.225 1.00 0.00 C ATOM 191 O CYS A 12 1.790 -2.388 5.418 1.00 0.00 O ATOM 192 CB CYS A 12 3.476 -0.380 4.152 1.00 0.00 C ATOM 193 SG CYS A 12 4.133 1.149 3.412 1.00 0.00 S ATOM 0 H CYS A 12 1.456 0.850 4.940 1.00 0.00 H new ATOM 0 HA CYS A 12 2.030 -0.755 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.489 -0.281 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.139 -1.208 3.900 1.00 0.00 H new ATOM 198 N ALA A 13 1.181 -2.948 3.328 1.00 0.00 N ATOM 199 CA ALA A 13 0.775 -4.294 3.685 1.00 0.00 C ATOM 200 C ALA A 13 1.835 -5.291 3.242 1.00 0.00 C ATOM 201 O ALA A 13 2.275 -5.274 2.091 1.00 0.00 O ATOM 202 CB ALA A 13 -0.571 -4.623 3.065 1.00 0.00 C ATOM 0 H ALA A 13 1.065 -2.723 2.340 1.00 0.00 H new ATOM 0 HA ALA A 13 0.672 -4.358 4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.861 -5.636 3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.320 -3.919 3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.499 -4.550 1.980 1.00 0.00 H new ATOM 208 N ARG A 14 2.260 -6.138 4.160 1.00 0.00 N ATOM 209 CA ARG A 14 3.288 -7.124 3.870 1.00 0.00 C ATOM 210 C ARG A 14 2.753 -8.239 2.979 1.00 0.00 C ATOM 211 O ARG A 14 1.922 -9.047 3.402 1.00 0.00 O ATOM 212 CB ARG A 14 3.843 -7.704 5.169 1.00 0.00 C ATOM 213 CG ARG A 14 4.333 -6.643 6.140 1.00 0.00 C ATOM 214 CD ARG A 14 4.980 -7.259 7.368 1.00 0.00 C ATOM 215 NE ARG A 14 4.076 -8.154 8.087 1.00 0.00 N ATOM 216 CZ ARG A 14 4.408 -8.788 9.211 1.00 0.00 C ATOM 217 NH1 ARG A 14 5.596 -8.583 9.767 1.00 0.00 N ATOM 218 NH2 ARG A 14 3.547 -9.614 9.790 1.00 0.00 N ATOM 0 H ARG A 14 1.909 -6.164 5.117 1.00 0.00 H new ATOM 0 HA ARG A 14 4.092 -6.623 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.069 -8.300 5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.665 -8.380 4.935 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.051 -5.994 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.496 -6.016 6.446 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.870 -7.812 7.067 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.309 -6.465 8.038 1.00 0.00 H new ATOM 0 HE ARG A 14 3.141 -8.301 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.257 -7.939 9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.847 -9.070 10.627 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.628 -9.765 9.375 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.804 -10.098 10.650 1.00 0.00 H new ATOM 232 N GLY A 15 3.248 -8.282 1.750 1.00 0.00 N ATOM 233 CA GLY A 15 2.839 -9.299 0.802 1.00 0.00 C ATOM 234 C GLY A 15 1.478 -9.039 0.178 1.00 0.00 C ATOM 235 O GLY A 15 1.365 -8.942 -1.042 1.00 0.00 O ATOM 0 H GLY A 15 3.935 -7.621 1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.585 -9.367 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.820 -10.266 1.305 1.00 0.00 H new ATOM 239 N ARG A 16 0.446 -8.941 1.005 1.00 0.00 N ATOM 240 CA ARG A 16 -0.913 -8.714 0.520 1.00 0.00 C ATOM 241 C ARG A 16 -1.715 -7.852 1.481 1.00 0.00 C ATOM 242 O ARG A 16 -1.536 -7.926 2.700 1.00 0.00 O ATOM 243 CB ARG A 16 -1.634 -10.046 0.327 1.00 0.00 C ATOM 244 CG ARG A 16 -1.193 -10.807 -0.905 1.00 0.00 C ATOM 245 CD ARG A 16 -1.664 -10.118 -2.177 1.00 0.00 C ATOM 246 NE ARG A 16 -3.115 -9.923 -2.190 1.00 0.00 N ATOM 247 CZ ARG A 16 -4.008 -10.914 -2.244 1.00 0.00 C ATOM 248 NH1 ARG A 16 -3.607 -12.172 -2.413 1.00 0.00 N ATOM 249 NH2 ARG A 16 -5.305 -10.640 -2.167 1.00 0.00 N ATOM 0 H ARG A 16 0.522 -9.015 2.019 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.834 -8.190 -0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.468 -10.669 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.707 -9.862 0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.106 -10.890 -0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.590 -11.822 -0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.168 -9.152 -2.271 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.370 -10.713 -3.042 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.467 -8.966 -2.156 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.613 -12.383 -2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.294 -12.925 -2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.617 -9.674 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.989 -11.395 -2.208 1.00 0.00 H new ATOM 263 N CYS A 17 -2.606 -7.045 0.921 1.00 0.00 N ATOM 264 CA CYS A 17 -3.456 -6.172 1.712 1.00 0.00 C ATOM 265 C CYS A 17 -4.573 -6.979 2.358 1.00 0.00 C ATOM 266 O CYS A 17 -5.320 -7.674 1.670 1.00 0.00 O ATOM 267 CB CYS A 17 -4.067 -5.083 0.827 1.00 0.00 C ATOM 268 SG CYS A 17 -2.930 -4.423 -0.431 1.00 0.00 S ATOM 0 H CYS A 17 -2.758 -6.978 -0.085 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.848 -5.706 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.948 -5.487 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.407 -4.263 1.460 1.00 0.00 H new ATOM 273 N ARG A 18 -4.703 -6.878 3.673 1.00 0.00 N ATOM 274 CA ARG A 18 -5.753 -7.592 4.385 1.00 0.00 C ATOM 275 C ARG A 18 -6.994 -6.719 4.471 1.00 0.00 C ATOM 276 O ARG A 18 -7.614 -6.577 5.526 1.00 0.00 O ATOM 277 CB ARG A 18 -5.282 -8.009 5.779 1.00 0.00 C ATOM 278 CG ARG A 18 -4.100 -8.967 5.770 1.00 0.00 C ATOM 279 CD ARG A 18 -4.367 -10.190 4.903 1.00 0.00 C ATOM 280 NE ARG A 18 -5.586 -10.900 5.294 1.00 0.00 N ATOM 281 CZ ARG A 18 -6.015 -12.020 4.711 1.00 0.00 C ATOM 282 NH1 ARG A 18 -5.309 -12.579 3.734 1.00 0.00 N ATOM 283 NH2 ARG A 18 -7.144 -12.587 5.115 1.00 0.00 N ATOM 0 H ARG A 18 -4.097 -6.311 4.266 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.997 -8.501 3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.009 -7.116 6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.112 -8.477 6.307 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.215 -8.448 5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.883 -9.285 6.790 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.449 -9.881 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.518 -10.870 4.968 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.141 -10.515 6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.435 -12.151 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.641 -13.436 3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.684 -12.166 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.472 -13.444 4.669 1.00 0.00 H new ATOM 297 N PHE A 19 -7.323 -6.129 3.339 1.00 0.00 N ATOM 298 CA PHE A 19 -8.456 -5.240 3.198 1.00 0.00 C ATOM 299 C PHE A 19 -8.631 -4.934 1.711 1.00 0.00 C ATOM 300 O PHE A 19 -7.639 -4.905 0.981 1.00 0.00 O ATOM 301 CB PHE A 19 -8.194 -3.948 3.979 1.00 0.00 C ATOM 302 CG PHE A 19 -9.409 -3.084 4.163 1.00 0.00 C ATOM 303 CD1 PHE A 19 -10.439 -3.488 4.998 1.00 0.00 C ATOM 304 CD2 PHE A 19 -9.530 -1.879 3.492 1.00 0.00 C ATOM 305 CE1 PHE A 19 -11.566 -2.705 5.158 1.00 0.00 C ATOM 306 CE2 PHE A 19 -10.654 -1.093 3.650 1.00 0.00 C ATOM 307 CZ PHE A 19 -11.674 -1.506 4.483 1.00 0.00 C ATOM 0 H PHE A 19 -6.798 -6.258 2.474 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.361 -5.702 3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.792 -4.204 4.959 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.427 -3.372 3.461 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.360 -4.425 5.529 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -8.736 -1.550 2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -12.362 -3.031 5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -10.735 -0.155 3.122 1.00 0.00 H new ATOM 0 HZ PHE A 19 -12.554 -0.893 4.606 1.00 0.00 H new ATOM 317 N PRO A 20 -9.879 -4.744 1.232 1.00 0.00 N ATOM 318 CA PRO A 20 -10.178 -4.464 -0.189 1.00 0.00 C ATOM 319 C PRO A 20 -9.584 -3.142 -0.703 1.00 0.00 C ATOM 320 O PRO A 20 -10.309 -2.247 -1.144 1.00 0.00 O ATOM 321 CB PRO A 20 -11.710 -4.399 -0.229 1.00 0.00 C ATOM 322 CG PRO A 20 -12.161 -5.107 0.997 1.00 0.00 C ATOM 323 CD PRO A 20 -11.113 -4.827 2.029 1.00 0.00 C ATOM 0 HA PRO A 20 -9.739 -5.227 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.060 -3.367 -0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.101 -4.877 -1.127 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -13.137 -4.747 1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.259 -6.178 0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -11.311 -3.898 2.564 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.059 -5.620 2.775 1.00 0.00 H new ATOM 331 N SER A 21 -8.267 -3.030 -0.650 1.00 0.00 N ATOM 332 CA SER A 21 -7.566 -1.844 -1.110 1.00 0.00 C ATOM 333 C SER A 21 -6.484 -2.241 -2.105 1.00 0.00 C ATOM 334 O SER A 21 -5.690 -3.144 -1.839 1.00 0.00 O ATOM 335 CB SER A 21 -6.944 -1.111 0.078 1.00 0.00 C ATOM 336 OG SER A 21 -7.939 -0.700 0.999 1.00 0.00 O ATOM 0 H SER A 21 -7.654 -3.760 -0.286 1.00 0.00 H new ATOM 0 HA SER A 21 -8.274 -1.177 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.228 -1.763 0.578 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.390 -0.242 -0.276 1.00 0.00 H new ATOM 0 HG SER A 21 -8.722 -0.373 0.510 1.00 0.00 H new ATOM 342 N ILE A 22 -6.463 -1.582 -3.252 1.00 0.00 N ATOM 343 CA ILE A 22 -5.485 -1.886 -4.285 1.00 0.00 C ATOM 344 C ILE A 22 -4.140 -1.221 -4.002 1.00 0.00 C ATOM 345 O ILE A 22 -4.077 -0.064 -3.578 1.00 0.00 O ATOM 346 CB ILE A 22 -5.981 -1.468 -5.686 1.00 0.00 C ATOM 347 CG1 ILE A 22 -6.316 0.027 -5.721 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.194 -2.297 -6.085 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.759 0.521 -7.083 1.00 0.00 C ATOM 0 H ILE A 22 -7.112 -0.833 -3.492 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.352 -2.968 -4.271 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.181 -1.653 -6.403 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.105 0.230 -4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.440 0.594 -5.406 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.534 -1.992 -7.075 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.923 -3.353 -6.104 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.995 -2.141 -5.363 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.979 1.587 -7.030 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.964 0.350 -7.808 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.654 -0.019 -7.392 1.00 0.00 H new ATOM 361 N PRO A 23 -3.041 -1.948 -4.238 1.00 0.00 N ATOM 362 CA PRO A 23 -1.697 -1.433 -4.021 1.00 0.00 C ATOM 363 C PRO A 23 -1.236 -0.566 -5.191 1.00 0.00 C ATOM 364 O PRO A 23 -1.103 -1.046 -6.317 1.00 0.00 O ATOM 365 CB PRO A 23 -0.851 -2.700 -3.911 1.00 0.00 C ATOM 366 CG PRO A 23 -1.573 -3.727 -4.721 1.00 0.00 C ATOM 367 CD PRO A 23 -3.029 -3.331 -4.747 1.00 0.00 C ATOM 0 HA PRO A 23 -1.626 -0.791 -3.143 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.156 -2.535 -4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.750 -3.017 -2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.169 -3.774 -5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.451 -4.718 -4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.438 -3.387 -5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.631 -3.990 -4.122 1.00 0.00 H new ATOM 375 N ILE A 24 -1.005 0.712 -4.924 1.00 0.00 N ATOM 376 CA ILE A 24 -0.571 1.640 -5.964 1.00 0.00 C ATOM 377 C ILE A 24 0.919 1.488 -6.256 1.00 0.00 C ATOM 378 O ILE A 24 1.373 1.722 -7.378 1.00 0.00 O ATOM 379 CB ILE A 24 -0.881 3.107 -5.592 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.316 3.451 -4.209 1.00 0.00 C ATOM 381 CG2 ILE A 24 -2.383 3.352 -5.639 1.00 0.00 C ATOM 382 CD1 ILE A 24 -0.494 4.904 -3.820 1.00 0.00 C ATOM 0 H ILE A 24 -1.110 1.131 -4.000 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.135 1.387 -6.862 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.399 3.759 -6.320 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.801 2.823 -3.462 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.746 3.207 -4.190 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.591 4.389 -5.375 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.753 3.152 -6.645 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.882 2.690 -4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.070 5.070 -2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.015 5.540 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.556 5.149 -3.805 1.00 0.00 H new ATOM 394 N GLY A 25 1.671 1.102 -5.241 1.00 0.00 N ATOM 395 CA GLY A 25 3.097 0.929 -5.395 1.00 0.00 C ATOM 396 C GLY A 25 3.681 0.140 -4.251 1.00 0.00 C ATOM 397 O GLY A 25 3.114 0.125 -3.159 1.00 0.00 O ATOM 0 H GLY A 25 1.316 0.904 -4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.304 0.417 -6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.580 1.905 -5.450 1.00 0.00 H new ATOM 401 N ARG A 26 4.793 -0.533 -4.495 1.00 0.00 N ATOM 402 CA ARG A 26 5.429 -1.339 -3.463 1.00 0.00 C ATOM 403 C ARG A 26 6.044 -0.457 -2.384 1.00 0.00 C ATOM 404 O ARG A 26 6.708 0.540 -2.679 1.00 0.00 O ATOM 405 CB ARG A 26 6.509 -2.242 -4.059 1.00 0.00 C ATOM 406 CG ARG A 26 6.021 -3.113 -5.203 1.00 0.00 C ATOM 407 CD ARG A 26 6.955 -4.286 -5.450 1.00 0.00 C ATOM 408 NE ARG A 26 8.347 -3.876 -5.608 1.00 0.00 N ATOM 409 CZ ARG A 26 9.336 -4.723 -5.880 1.00 0.00 C ATOM 410 NH1 ARG A 26 9.061 -5.988 -6.169 1.00 0.00 N ATOM 411 NH2 ARG A 26 10.592 -4.298 -5.894 1.00 0.00 N ATOM 0 H ARG A 26 5.274 -0.538 -5.395 1.00 0.00 H new ATOM 0 HA ARG A 26 4.655 -1.962 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.332 -1.622 -4.413 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.908 -2.882 -3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.021 -3.484 -4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.941 -2.513 -6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.879 -4.986 -4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.634 -4.818 -6.345 1.00 0.00 H new ATOM 0 HE ARG A 26 8.574 -2.887 -5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.093 -6.309 -6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.818 -6.639 -6.378 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.802 -3.320 -5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.349 -4.949 -6.103 1.00 0.00 H new ATOM 425 N CYS A 27 5.832 -0.844 -1.136 1.00 0.00 N ATOM 426 CA CYS A 27 6.376 -0.120 0.003 1.00 0.00 C ATOM 427 C CYS A 27 7.829 -0.534 0.192 1.00 0.00 C ATOM 428 O CYS A 27 8.674 0.249 0.632 1.00 0.00 O ATOM 429 CB CYS A 27 5.556 -0.428 1.258 1.00 0.00 C ATOM 430 SG CYS A 27 5.956 0.599 2.709 1.00 0.00 S ATOM 0 H CYS A 27 5.281 -1.665 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 27 6.327 0.954 -0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.499 -0.303 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.702 -1.476 1.521 1.00 0.00 H new ATOM 435 N SER A 28 8.104 -1.778 -0.170 1.00 0.00 N ATOM 436 CA SER A 28 9.432 -2.350 -0.081 1.00 0.00 C ATOM 437 C SER A 28 9.601 -3.355 -1.225 1.00 0.00 C ATOM 438 O SER A 28 9.134 -3.103 -2.337 1.00 0.00 O ATOM 439 CB SER A 28 9.614 -3.021 1.287 1.00 0.00 C ATOM 440 OG SER A 28 10.966 -3.377 1.520 1.00 0.00 O ATOM 0 H SER A 28 7.403 -2.422 -0.537 1.00 0.00 H new ATOM 0 HA SER A 28 10.194 -1.576 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.275 -2.345 2.072 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.988 -3.912 1.342 1.00 0.00 H new ATOM 0 HG SER A 28 11.046 -3.800 2.400 1.00 0.00 H new ATOM 446 N ARG A 29 10.246 -4.485 -0.966 1.00 0.00 N ATOM 447 CA ARG A 29 10.436 -5.497 -1.993 1.00 0.00 C ATOM 448 C ARG A 29 9.228 -6.432 -2.046 1.00 0.00 C ATOM 449 O ARG A 29 8.659 -6.671 -3.111 1.00 0.00 O ATOM 450 CB ARG A 29 11.733 -6.281 -1.752 1.00 0.00 C ATOM 451 CG ARG A 29 11.869 -6.860 -0.351 1.00 0.00 C ATOM 452 CD ARG A 29 13.151 -7.659 -0.192 1.00 0.00 C ATOM 453 NE ARG A 29 14.343 -6.824 -0.333 1.00 0.00 N ATOM 454 CZ ARG A 29 15.587 -7.267 -0.152 1.00 0.00 C ATOM 455 NH1 ARG A 29 15.806 -8.533 0.186 1.00 0.00 N ATOM 456 NH2 ARG A 29 16.614 -6.442 -0.305 1.00 0.00 N ATOM 0 H ARG A 29 10.644 -4.722 -0.057 1.00 0.00 H new ATOM 0 HA ARG A 29 10.524 -5.000 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.791 -7.095 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.581 -5.624 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.852 -6.051 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.013 -7.500 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.159 -8.139 0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.176 -8.454 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 29 14.215 -5.844 -0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.020 -9.171 0.308 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.760 -8.867 0.323 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.452 -5.468 -0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.566 -6.781 -0.166 1.00 0.00 H new ATOM 470 N PHE A 30 8.825 -6.939 -0.890 1.00 0.00 N ATOM 471 CA PHE A 30 7.671 -7.824 -0.800 1.00 0.00 C ATOM 472 C PHE A 30 6.479 -7.054 -0.252 1.00 0.00 C ATOM 473 O PHE A 30 5.334 -7.286 -0.645 1.00 0.00 O ATOM 474 CB PHE A 30 7.969 -9.035 0.090 1.00 0.00 C ATOM 475 CG PHE A 30 8.801 -10.105 -0.568 1.00 0.00 C ATOM 476 CD1 PHE A 30 9.953 -9.788 -1.269 1.00 0.00 C ATOM 477 CD2 PHE A 30 8.424 -11.436 -0.478 1.00 0.00 C ATOM 478 CE1 PHE A 30 10.713 -10.775 -1.866 1.00 0.00 C ATOM 479 CE2 PHE A 30 9.179 -12.427 -1.075 1.00 0.00 C ATOM 480 CZ PHE A 30 10.325 -12.096 -1.769 1.00 0.00 C ATOM 0 H PHE A 30 9.282 -6.752 0.003 1.00 0.00 H new ATOM 0 HA PHE A 30 7.440 -8.191 -1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.484 -8.692 0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.025 -9.474 0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 30 10.261 -8.756 -1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.529 -11.701 0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.610 -10.513 -2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 30 8.873 -13.460 -0.999 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.917 -12.869 -2.235 1.00 0.00 H new ATOM 490 N VAL A 31 6.762 -6.131 0.660 1.00 0.00 N ATOM 491 CA VAL A 31 5.727 -5.313 1.267 1.00 0.00 C ATOM 492 C VAL A 31 5.171 -4.323 0.250 1.00 0.00 C ATOM 493 O VAL A 31 5.912 -3.527 -0.332 1.00 0.00 O ATOM 494 CB VAL A 31 6.263 -4.543 2.494 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.170 -3.700 3.135 1.00 0.00 C ATOM 496 CG2 VAL A 31 6.854 -5.506 3.511 1.00 0.00 C ATOM 0 H VAL A 31 7.705 -5.932 0.994 1.00 0.00 H new ATOM 0 HA VAL A 31 4.933 -5.981 1.599 1.00 0.00 H new ATOM 0 HB VAL A 31 7.049 -3.871 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.577 -3.170 3.996 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.794 -2.979 2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.355 -4.347 3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.227 -4.946 4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.085 -6.205 3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.675 -6.059 3.054 1.00 0.00 H new ATOM 506 N GLN A 32 3.869 -4.374 0.050 1.00 0.00 N ATOM 507 CA GLN A 32 3.197 -3.487 -0.881 1.00 0.00 C ATOM 508 C GLN A 32 2.650 -2.284 -0.130 1.00 0.00 C ATOM 509 O GLN A 32 2.820 -2.170 1.081 1.00 0.00 O ATOM 510 CB GLN A 32 2.049 -4.227 -1.578 1.00 0.00 C ATOM 511 CG GLN A 32 2.442 -5.576 -2.166 1.00 0.00 C ATOM 512 CD GLN A 32 3.427 -5.463 -3.313 1.00 0.00 C ATOM 513 OE1 GLN A 32 4.561 -5.020 -3.137 1.00 0.00 O ATOM 514 NE2 GLN A 32 3.002 -5.871 -4.499 1.00 0.00 N ATOM 0 H GLN A 32 3.248 -5.029 0.526 1.00 0.00 H new ATOM 0 HA GLN A 32 3.910 -3.153 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.241 -4.377 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.656 -3.596 -2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.878 -6.194 -1.381 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.545 -6.088 -2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.054 -6.232 -4.604 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.623 -5.824 -5.307 1.00 0.00 H new ATOM 523 N CYS A 33 1.967 -1.409 -0.837 1.00 0.00 N ATOM 524 CA CYS A 33 1.362 -0.243 -0.228 1.00 0.00 C ATOM 525 C CYS A 33 0.005 -0.050 -0.871 1.00 0.00 C ATOM 526 O CYS A 33 -0.101 0.286 -2.054 1.00 0.00 O ATOM 527 CB CYS A 33 2.235 0.998 -0.398 1.00 0.00 C ATOM 528 SG CYS A 33 1.805 2.346 0.742 1.00 0.00 S ATOM 0 H CYS A 33 1.816 -1.484 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 33 1.257 -0.395 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.279 0.722 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.147 1.357 -1.423 1.00 0.00 H new ATOM 533 N CYS A 34 -1.023 -0.345 -0.109 1.00 0.00 N ATOM 534 CA CYS A 34 -2.380 -0.290 -0.601 1.00 0.00 C ATOM 535 C CYS A 34 -3.055 1.034 -0.299 1.00 0.00 C ATOM 536 O CYS A 34 -3.087 1.490 0.843 1.00 0.00 O ATOM 537 CB CYS A 34 -3.157 -1.434 0.029 1.00 0.00 C ATOM 538 SG CYS A 34 -2.089 -2.834 0.494 1.00 0.00 S ATOM 0 H CYS A 34 -0.942 -0.629 0.867 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.361 -0.384 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.678 -1.070 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.919 -1.779 -0.670 1.00 0.00 H new ATOM 543 N ARG A 35 -3.622 1.625 -1.333 1.00 0.00 N ATOM 544 CA ARG A 35 -4.341 2.877 -1.197 1.00 0.00 C ATOM 545 C ARG A 35 -5.831 2.590 -1.088 1.00 0.00 C ATOM 546 O ARG A 35 -6.368 1.785 -1.854 1.00 0.00 O ATOM 547 CB ARG A 35 -4.066 3.794 -2.393 1.00 0.00 C ATOM 548 CG ARG A 35 -4.909 5.061 -2.400 1.00 0.00 C ATOM 549 CD ARG A 35 -4.671 5.889 -3.653 1.00 0.00 C ATOM 550 NE ARG A 35 -5.584 7.031 -3.741 1.00 0.00 N ATOM 551 CZ ARG A 35 -6.887 6.936 -4.014 1.00 0.00 C ATOM 552 NH1 ARG A 35 -7.426 5.765 -4.328 1.00 0.00 N ATOM 553 NH2 ARG A 35 -7.645 8.024 -4.000 1.00 0.00 N ATOM 0 H ARG A 35 -3.598 1.255 -2.283 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.000 3.386 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.012 4.070 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.250 3.241 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.964 4.796 -2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.675 5.659 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.642 6.247 -3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.795 5.258 -4.533 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.198 7.962 -3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.844 4.928 -4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.423 5.701 -4.535 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.232 8.931 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.641 7.954 -4.208 1.00 0.00 H new ATOM 567 N ARG A 36 -6.494 3.239 -0.141 1.00 0.00 N ATOM 568 CA ARG A 36 -7.920 3.046 0.047 1.00 0.00 C ATOM 569 C ARG A 36 -8.664 3.559 -1.181 1.00 0.00 C ATOM 570 O ARG A 36 -8.389 4.653 -1.665 1.00 0.00 O ATOM 571 CB ARG A 36 -8.395 3.784 1.297 1.00 0.00 C ATOM 572 CG ARG A 36 -9.779 3.364 1.758 1.00 0.00 C ATOM 573 CD ARG A 36 -9.736 2.025 2.476 1.00 0.00 C ATOM 574 NE ARG A 36 -9.087 2.125 3.783 1.00 0.00 N ATOM 575 CZ ARG A 36 -9.656 2.666 4.862 1.00 0.00 C ATOM 576 NH1 ARG A 36 -10.928 3.051 4.830 1.00 0.00 N ATOM 577 NH2 ARG A 36 -8.958 2.792 5.981 1.00 0.00 N ATOM 0 H ARG A 36 -6.066 3.901 0.506 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.125 1.983 0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.683 3.610 2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.396 4.856 1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.190 4.123 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.447 3.298 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.751 1.649 2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.202 1.301 1.861 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.140 1.758 3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.475 2.934 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.357 3.464 5.658 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.989 2.476 6.016 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.390 3.205 6.808 1.00 0.00 H new ATOM 591 N VAL A 37 -9.589 2.762 -1.691 1.00 0.00 N ATOM 592 CA VAL A 37 -10.354 3.136 -2.876 1.00 0.00 C ATOM 593 C VAL A 37 -11.487 4.123 -2.524 1.00 0.00 C ATOM 594 O VAL A 37 -12.619 4.008 -2.996 1.00 0.00 O ATOM 595 CB VAL A 37 -10.903 1.867 -3.588 1.00 0.00 C ATOM 596 CG1 VAL A 37 -11.964 1.164 -2.750 1.00 0.00 C ATOM 597 CG2 VAL A 37 -11.428 2.193 -4.980 1.00 0.00 C ATOM 0 H VAL A 37 -9.831 1.850 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 37 -9.686 3.650 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.067 1.176 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -12.323 0.283 -3.282 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.533 0.862 -1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -12.797 1.844 -2.572 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -11.804 1.284 -5.449 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -12.235 2.922 -4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.622 2.607 -5.585 1.00 0.00 H new ATOM 607 N TRP A 38 -11.169 5.114 -1.700 1.00 0.00 N ATOM 608 CA TRP A 38 -12.143 6.115 -1.305 1.00 0.00 C ATOM 609 C TRP A 38 -12.414 7.097 -2.441 1.00 0.00 C ATOM 610 O TRP A 38 -13.566 7.559 -2.558 1.00 0.00 O ATOM 611 CB TRP A 38 -11.685 6.858 -0.042 1.00 0.00 C ATOM 612 CG TRP A 38 -10.221 7.204 0.008 1.00 0.00 C ATOM 613 CD1 TRP A 38 -9.425 7.622 -1.022 1.00 0.00 C ATOM 614 CD2 TRP A 38 -9.386 7.179 1.170 1.00 0.00 C ATOM 615 NE1 TRP A 38 -8.147 7.841 -0.572 1.00 0.00 N ATOM 616 CE2 TRP A 38 -8.097 7.577 0.770 1.00 0.00 C ATOM 617 CE3 TRP A 38 -9.602 6.854 2.513 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -7.033 7.659 1.661 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -8.544 6.936 3.397 1.00 0.00 C ATOM 620 CH2 TRP A 38 -7.273 7.336 2.968 1.00 0.00 C ATOM 621 OXT TRP A 38 -11.482 7.391 -3.219 1.00 0.00 O ATOM 0 H TRP A 38 -10.242 5.243 -1.294 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.076 5.599 -1.077 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -12.262 7.779 0.047 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -11.926 6.246 0.827 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -9.754 7.760 -2.041 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -7.362 8.150 -1.145 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -10.579 6.544 2.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.051 7.967 1.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.700 6.687 4.436 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.466 7.391 3.683 1.00 0.00 H new TER 632 TRP A 38