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+ 150:sc= 0.0081 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00405 USER MOD Single : A 21 SER OG : rot 150:sc=-0.00997 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0331 USER MOD Single : A 32 GLN : amide:sc= -0.221 K(o=-0.22,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.962 1.135 -0.807 1.00 0.00 N ATOM 2 CA SER A 1 12.350 2.419 -1.201 1.00 0.00 C ATOM 3 C SER A 1 10.834 2.301 -1.301 1.00 0.00 C ATOM 4 O SER A 1 10.312 1.418 -1.983 1.00 0.00 O ATOM 5 CB SER A 1 12.945 2.836 -2.546 1.00 0.00 C ATOM 6 OG SER A 1 14.352 2.994 -2.450 1.00 0.00 O ATOM 0 H1 SER A 1 13.916 1.066 -1.215 1.00 0.00 H new ATOM 0 H2 SER A 1 13.024 1.084 0.230 1.00 0.00 H new ATOM 0 H3 SER A 1 12.378 0.350 -1.158 1.00 0.00 H new ATOM 0 HA SER A 1 12.563 3.173 -0.443 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.710 2.085 -3.301 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.492 3.771 -2.875 1.00 0.00 H new ATOM 0 HG SER A 1 14.712 3.259 -3.322 1.00 0.00 H new ATOM 14 N PHE A 2 10.137 3.207 -0.624 1.00 0.00 N ATOM 15 CA PHE A 2 8.678 3.237 -0.634 1.00 0.00 C ATOM 16 C PHE A 2 8.179 3.781 -1.965 1.00 0.00 C ATOM 17 O PHE A 2 7.029 3.569 -2.346 1.00 0.00 O ATOM 18 CB PHE A 2 8.143 4.118 0.503 1.00 0.00 C ATOM 19 CG PHE A 2 8.178 3.486 1.870 1.00 0.00 C ATOM 20 CD1 PHE A 2 9.041 2.442 2.157 1.00 0.00 C ATOM 21 CD2 PHE A 2 7.345 3.952 2.874 1.00 0.00 C ATOM 22 CE1 PHE A 2 9.071 1.873 3.415 1.00 0.00 C ATOM 23 CE2 PHE A 2 7.370 3.388 4.134 1.00 0.00 C ATOM 24 CZ PHE A 2 8.234 2.346 4.405 1.00 0.00 C ATOM 0 H PHE A 2 10.564 3.938 -0.055 1.00 0.00 H new ATOM 0 HA PHE A 2 8.317 2.218 -0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.723 5.040 0.531 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.114 4.395 0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.699 2.068 1.387 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.667 4.767 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.749 1.059 3.624 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.714 3.762 4.907 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.255 1.902 5.389 1.00 0.00 H new ATOM 34 N GLY A 3 9.051 4.507 -2.652 1.00 0.00 N ATOM 35 CA GLY A 3 8.691 5.100 -3.920 1.00 0.00 C ATOM 36 C GLY A 3 7.821 6.315 -3.718 1.00 0.00 C ATOM 37 O GLY A 3 6.859 6.531 -4.459 1.00 0.00 O ATOM 0 H GLY A 3 10.007 4.695 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.593 5.380 -4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.164 4.368 -4.532 1.00 0.00 H new ATOM 41 N LEU A 4 8.161 7.102 -2.693 1.00 0.00 N ATOM 42 CA LEU A 4 7.419 8.311 -2.351 1.00 0.00 C ATOM 43 C LEU A 4 5.973 7.954 -2.003 1.00 0.00 C ATOM 44 O LEU A 4 5.047 8.743 -2.193 1.00 0.00 O ATOM 45 CB LEU A 4 7.475 9.305 -3.517 1.00 0.00 C ATOM 46 CG LEU A 4 6.892 10.693 -3.241 1.00 0.00 C ATOM 47 CD1 LEU A 4 7.756 11.452 -2.250 1.00 0.00 C ATOM 48 CD2 LEU A 4 6.750 11.472 -4.538 1.00 0.00 C ATOM 0 H LEU A 4 8.956 6.917 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 4 7.874 8.781 -1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.516 9.423 -3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.944 8.871 -4.365 1.00 0.00 H new ATOM 0 HG LEU A 4 5.902 10.571 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.323 12.436 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.806 10.899 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.761 11.567 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.334 12.457 -4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.729 11.583 -5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.085 10.935 -5.214 1.00 0.00 H new ATOM 60 N CYS A 5 5.789 6.746 -1.500 1.00 0.00 N ATOM 61 CA CYS A 5 4.470 6.267 -1.134 1.00 0.00 C ATOM 62 C CYS A 5 4.239 6.441 0.364 1.00 0.00 C ATOM 63 O CYS A 5 5.105 6.966 1.068 1.00 0.00 O ATOM 64 CB CYS A 5 4.323 4.794 -1.533 1.00 0.00 C ATOM 65 SG CYS A 5 2.603 4.265 -1.804 1.00 0.00 S ATOM 0 H CYS A 5 6.541 6.077 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 5 3.720 6.852 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.894 4.617 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.765 4.172 -0.754 1.00 0.00 H new ATOM 70 N ARG A 6 3.076 5.981 0.835 1.00 0.00 N ATOM 71 CA ARG A 6 2.687 6.039 2.250 1.00 0.00 C ATOM 72 C ARG A 6 2.420 7.472 2.743 1.00 0.00 C ATOM 73 O ARG A 6 1.518 7.683 3.549 1.00 0.00 O ATOM 74 CB ARG A 6 3.753 5.360 3.119 1.00 0.00 C ATOM 75 CG ARG A 6 3.197 4.568 4.299 1.00 0.00 C ATOM 76 CD ARG A 6 2.523 5.461 5.330 1.00 0.00 C ATOM 77 NE ARG A 6 3.442 6.455 5.879 1.00 0.00 N ATOM 78 CZ ARG A 6 3.090 7.398 6.751 1.00 0.00 C ATOM 79 NH1 ARG A 6 1.834 7.489 7.175 1.00 0.00 N ATOM 80 NH2 ARG A 6 3.999 8.256 7.191 1.00 0.00 N ATOM 0 H ARG A 6 2.369 5.552 0.238 1.00 0.00 H new ATOM 0 HA ARG A 6 1.744 5.500 2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.341 4.689 2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.434 6.122 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.479 3.833 3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.006 4.014 4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.674 5.967 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.128 4.846 6.139 1.00 0.00 H new ATOM 0 HE ARG A 6 4.415 6.425 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.131 6.834 6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.573 8.214 7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.962 8.192 6.862 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.735 8.980 7.859 1.00 0.00 H new ATOM 94 N LEU A 7 3.200 8.440 2.269 1.00 0.00 N ATOM 95 CA LEU A 7 3.043 9.838 2.685 1.00 0.00 C ATOM 96 C LEU A 7 1.608 10.300 2.485 1.00 0.00 C ATOM 97 O LEU A 7 0.896 10.592 3.445 1.00 0.00 O ATOM 98 CB LEU A 7 3.993 10.737 1.894 1.00 0.00 C ATOM 99 CG LEU A 7 5.468 10.344 1.962 1.00 0.00 C ATOM 100 CD1 LEU A 7 6.292 11.235 1.051 1.00 0.00 C ATOM 101 CD2 LEU A 7 5.981 10.427 3.391 1.00 0.00 C ATOM 0 H LEU A 7 3.950 8.285 1.595 1.00 0.00 H new ATOM 0 HA LEU A 7 3.287 9.907 3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.681 10.738 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.889 11.759 2.259 1.00 0.00 H new ATOM 0 HG LEU A 7 5.565 9.312 1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.341 10.944 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.942 11.128 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.186 12.274 1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.033 10.143 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.871 11.447 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.407 9.750 4.024 1.00 0.00 H new ATOM 113 N ARG A 8 1.177 10.326 1.237 1.00 0.00 N ATOM 114 CA ARG A 8 -0.185 10.708 0.909 1.00 0.00 C ATOM 115 C ARG A 8 -0.702 9.760 -0.159 1.00 0.00 C ATOM 116 O ARG A 8 -1.547 10.104 -0.985 1.00 0.00 O ATOM 117 CB ARG A 8 -0.251 12.165 0.430 1.00 0.00 C ATOM 118 CG ARG A 8 0.429 12.414 -0.908 1.00 0.00 C ATOM 119 CD ARG A 8 0.283 13.863 -1.346 1.00 0.00 C ATOM 120 NE ARG A 8 -1.110 14.323 -1.308 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.084 13.892 -2.117 1.00 0.00 C ATOM 122 NH1 ARG A 8 -1.843 12.978 -3.052 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.307 14.385 -1.979 1.00 0.00 N ATOM 0 H ARG A 8 1.753 10.086 0.430 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.810 10.638 1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.297 12.464 0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.209 12.804 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.486 12.160 -0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.003 11.759 -1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.890 14.498 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.672 13.974 -2.358 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.354 15.026 -0.611 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.904 12.595 -3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.597 12.660 -3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.497 15.085 -1.262 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.058 14.064 -2.590 1.00 0.00 H new ATOM 137 N ARG A 9 -0.170 8.546 -0.125 1.00 0.00 N ATOM 138 CA ARG A 9 -0.547 7.519 -1.075 1.00 0.00 C ATOM 139 C ARG A 9 -1.386 6.441 -0.398 1.00 0.00 C ATOM 140 O ARG A 9 -2.490 6.134 -0.838 1.00 0.00 O ATOM 141 CB ARG A 9 0.698 6.898 -1.706 1.00 0.00 C ATOM 142 CG ARG A 9 1.629 7.909 -2.357 1.00 0.00 C ATOM 143 CD ARG A 9 0.950 8.658 -3.491 1.00 0.00 C ATOM 144 NE ARG A 9 0.673 7.793 -4.633 1.00 0.00 N ATOM 145 CZ ARG A 9 0.013 8.185 -5.720 1.00 0.00 C ATOM 146 NH1 ARG A 9 -0.405 9.442 -5.830 1.00 0.00 N ATOM 147 NH2 ARG A 9 -0.210 7.326 -6.704 1.00 0.00 N ATOM 0 H ARG A 9 0.529 8.251 0.557 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.146 7.981 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.249 6.353 -0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.389 6.169 -2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.973 8.621 -1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.512 7.396 -2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.017 9.092 -3.131 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.584 9.485 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 9 1.005 6.829 -4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.220 10.108 -5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.911 9.740 -6.664 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.124 6.365 -6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.716 7.625 -7.538 1.00 0.00 H new ATOM 161 N GLY A 10 -0.865 5.878 0.680 1.00 0.00 N ATOM 162 CA GLY A 10 -1.590 4.851 1.397 1.00 0.00 C ATOM 163 C GLY A 10 -0.855 4.398 2.635 1.00 0.00 C ATOM 164 O GLY A 10 -0.198 5.201 3.299 1.00 0.00 O ATOM 0 H GLY A 10 0.047 6.114 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.573 5.230 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.753 3.997 0.740 1.00 0.00 H new ATOM 168 N PHE A 11 -0.953 3.117 2.944 1.00 0.00 N ATOM 169 CA PHE A 11 -0.288 2.563 4.109 1.00 0.00 C ATOM 170 C PHE A 11 0.431 1.269 3.751 1.00 0.00 C ATOM 171 O PHE A 11 -0.057 0.474 2.950 1.00 0.00 O ATOM 172 CB PHE A 11 -1.294 2.341 5.251 1.00 0.00 C ATOM 173 CG PHE A 11 -2.532 1.574 4.861 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.502 0.195 4.716 1.00 0.00 C ATOM 175 CD2 PHE A 11 -3.727 2.239 4.642 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.639 -0.503 4.360 1.00 0.00 C ATOM 177 CE2 PHE A 11 -4.868 1.546 4.286 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.825 0.174 4.144 1.00 0.00 C ATOM 0 H PHE A 11 -1.489 2.439 2.402 1.00 0.00 H new ATOM 0 HA PHE A 11 0.459 3.278 4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.793 1.809 6.060 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.594 3.312 5.646 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.578 -0.339 4.884 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.767 3.313 4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.602 -1.577 4.250 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.793 2.078 4.119 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.716 -0.370 3.865 1.00 0.00 H new ATOM 188 N CYS A 12 1.597 1.071 4.340 1.00 0.00 N ATOM 189 CA CYS A 12 2.381 -0.122 4.080 1.00 0.00 C ATOM 190 C CYS A 12 1.813 -1.303 4.854 1.00 0.00 C ATOM 191 O CYS A 12 1.720 -1.266 6.082 1.00 0.00 O ATOM 192 CB CYS A 12 3.841 0.108 4.466 1.00 0.00 C ATOM 193 SG CYS A 12 4.631 1.491 3.581 1.00 0.00 S ATOM 0 H CYS A 12 2.021 1.721 5.001 1.00 0.00 H new ATOM 0 HA CYS A 12 2.333 -0.345 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.898 0.296 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.406 -0.804 4.272 1.00 0.00 H new ATOM 198 N ALA A 13 1.434 -2.344 4.134 1.00 0.00 N ATOM 199 CA ALA A 13 0.877 -3.532 4.753 1.00 0.00 C ATOM 200 C ALA A 13 1.739 -4.745 4.447 1.00 0.00 C ATOM 201 O ALA A 13 2.210 -4.915 3.321 1.00 0.00 O ATOM 202 CB ALA A 13 -0.551 -3.759 4.278 1.00 0.00 C ATOM 0 H ALA A 13 1.502 -2.390 3.117 1.00 0.00 H new ATOM 0 HA ALA A 13 0.862 -3.384 5.833 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.954 -4.654 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.165 -2.899 4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.558 -3.887 3.196 1.00 0.00 H new ATOM 208 N ARG A 14 1.938 -5.588 5.450 1.00 0.00 N ATOM 209 CA ARG A 14 2.736 -6.799 5.296 1.00 0.00 C ATOM 210 C ARG A 14 1.911 -7.900 4.631 1.00 0.00 C ATOM 211 O ARG A 14 1.798 -9.017 5.143 1.00 0.00 O ATOM 212 CB ARG A 14 3.271 -7.273 6.652 1.00 0.00 C ATOM 213 CG ARG A 14 4.598 -6.637 7.056 1.00 0.00 C ATOM 214 CD ARG A 14 4.484 -5.134 7.270 1.00 0.00 C ATOM 215 NE ARG A 14 3.560 -4.801 8.352 1.00 0.00 N ATOM 216 CZ ARG A 14 3.318 -3.560 8.776 1.00 0.00 C ATOM 217 NH1 ARG A 14 3.985 -2.533 8.261 1.00 0.00 N ATOM 218 NH2 ARG A 14 2.418 -3.354 9.729 1.00 0.00 N ATOM 0 H ARG A 14 1.555 -5.455 6.386 1.00 0.00 H new ATOM 0 HA ARG A 14 3.588 -6.569 4.656 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.528 -7.056 7.419 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.393 -8.356 6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.957 -7.105 7.973 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.342 -6.835 6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.469 -4.725 7.496 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.147 -4.662 6.347 1.00 0.00 H new ATOM 0 HE ARG A 14 3.069 -5.567 8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.686 -2.692 7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.796 -1.586 8.589 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.915 -4.143 10.134 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.230 -2.407 10.056 1.00 0.00 H new ATOM 232 N GLY A 15 1.328 -7.564 3.493 1.00 0.00 N ATOM 233 CA GLY A 15 0.511 -8.499 2.760 1.00 0.00 C ATOM 234 C GLY A 15 0.063 -7.921 1.438 1.00 0.00 C ATOM 235 O GLY A 15 -0.117 -6.709 1.318 1.00 0.00 O ATOM 0 H GLY A 15 1.410 -6.644 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.073 -9.417 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.361 -8.767 3.356 1.00 0.00 H new ATOM 239 N ARG A 16 -0.103 -8.779 0.447 1.00 0.00 N ATOM 240 CA ARG A 16 -0.527 -8.351 -0.876 1.00 0.00 C ATOM 241 C ARG A 16 -2.015 -8.022 -0.883 1.00 0.00 C ATOM 242 O ARG A 16 -2.855 -8.880 -1.164 1.00 0.00 O ATOM 243 CB ARG A 16 -0.211 -9.439 -1.900 1.00 0.00 C ATOM 244 CG ARG A 16 1.280 -9.679 -2.073 1.00 0.00 C ATOM 245 CD ARG A 16 1.552 -10.934 -2.879 1.00 0.00 C ATOM 246 NE ARG A 16 1.093 -12.139 -2.189 1.00 0.00 N ATOM 247 CZ ARG A 16 1.234 -13.374 -2.668 1.00 0.00 C ATOM 248 NH1 ARG A 16 1.811 -13.576 -3.847 1.00 0.00 N ATOM 249 NH2 ARG A 16 0.804 -14.411 -1.960 1.00 0.00 N ATOM 0 H ARG A 16 0.050 -9.784 0.534 1.00 0.00 H new ATOM 0 HA ARG A 16 0.019 -7.447 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.690 -10.369 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.642 -9.161 -2.862 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.732 -8.821 -2.570 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.752 -9.765 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.055 -10.859 -3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.621 -11.014 -3.076 1.00 0.00 H new ATOM 0 HE ARG A 16 0.636 -12.027 -1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.149 -12.783 -4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.916 -14.524 -4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.366 -14.262 -1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.911 -15.357 -2.325 1.00 0.00 H new ATOM 263 N CYS A 17 -2.330 -6.776 -0.553 1.00 0.00 N ATOM 264 CA CYS A 17 -3.710 -6.311 -0.499 1.00 0.00 C ATOM 265 C CYS A 17 -4.377 -6.406 -1.865 1.00 0.00 C ATOM 266 O CYS A 17 -3.789 -6.024 -2.880 1.00 0.00 O ATOM 267 CB CYS A 17 -3.761 -4.858 -0.032 1.00 0.00 C ATOM 268 SG CYS A 17 -2.732 -4.493 1.423 1.00 0.00 S ATOM 0 H CYS A 17 -1.640 -6.063 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.243 -6.950 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.446 -4.215 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.795 -4.600 0.197 1.00 0.00 H new ATOM 273 N ARG A 18 -5.605 -6.904 -1.885 1.00 0.00 N ATOM 274 CA ARG A 18 -6.357 -7.030 -3.124 1.00 0.00 C ATOM 275 C ARG A 18 -7.836 -7.224 -2.818 1.00 0.00 C ATOM 276 O ARG A 18 -8.510 -8.081 -3.389 1.00 0.00 O ATOM 277 CB ARG A 18 -5.810 -8.179 -3.980 1.00 0.00 C ATOM 278 CG ARG A 18 -6.379 -8.221 -5.391 1.00 0.00 C ATOM 279 CD ARG A 18 -5.662 -9.251 -6.243 1.00 0.00 C ATOM 280 NE ARG A 18 -4.288 -8.851 -6.540 1.00 0.00 N ATOM 281 CZ ARG A 18 -3.388 -9.646 -7.112 1.00 0.00 C ATOM 282 NH1 ARG A 18 -3.711 -10.892 -7.431 1.00 0.00 N ATOM 283 NH2 ARG A 18 -2.167 -9.193 -7.365 1.00 0.00 N ATOM 0 H ARG A 18 -6.102 -7.228 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.243 -6.111 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.725 -8.091 -4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.027 -9.125 -3.483 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.442 -8.456 -5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.288 -7.237 -5.852 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.657 -10.210 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.208 -9.395 -7.175 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.002 -7.904 -6.293 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.650 -11.241 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.021 -11.501 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.918 -8.234 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.477 -9.803 -7.804 1.00 0.00 H new ATOM 297 N PHE A 19 -8.328 -6.396 -1.911 1.00 0.00 N ATOM 298 CA PHE A 19 -9.728 -6.425 -1.504 1.00 0.00 C ATOM 299 C PHE A 19 -10.059 -5.246 -0.575 1.00 0.00 C ATOM 300 O PHE A 19 -10.892 -4.410 -0.922 1.00 0.00 O ATOM 301 CB PHE A 19 -10.072 -7.757 -0.829 1.00 0.00 C ATOM 302 CG PHE A 19 -11.479 -7.825 -0.304 1.00 0.00 C ATOM 303 CD1 PHE A 19 -12.557 -7.560 -1.133 1.00 0.00 C ATOM 304 CD2 PHE A 19 -11.723 -8.151 1.020 1.00 0.00 C ATOM 305 CE1 PHE A 19 -13.850 -7.620 -0.652 1.00 0.00 C ATOM 306 CE2 PHE A 19 -13.014 -8.211 1.506 1.00 0.00 C ATOM 307 CZ PHE A 19 -14.079 -7.945 0.669 1.00 0.00 C ATOM 0 H PHE A 19 -7.772 -5.685 -1.436 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.338 -6.328 -2.402 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -9.921 -8.566 -1.544 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -9.378 -7.926 -0.006 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.384 -7.303 -2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.894 -8.361 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.681 -7.413 -1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.190 -8.466 2.541 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.089 -7.991 1.048 1.00 0.00 H new ATOM 317 N PRO A 20 -9.425 -5.139 0.616 1.00 0.00 N ATOM 318 CA PRO A 20 -9.698 -4.047 1.542 1.00 0.00 C ATOM 319 C PRO A 20 -8.765 -2.860 1.331 1.00 0.00 C ATOM 320 O PRO A 20 -8.747 -1.922 2.130 1.00 0.00 O ATOM 321 CB PRO A 20 -9.435 -4.701 2.894 1.00 0.00 C ATOM 322 CG PRO A 20 -8.333 -5.677 2.636 1.00 0.00 C ATOM 323 CD PRO A 20 -8.408 -6.055 1.172 1.00 0.00 C ATOM 0 HA PRO A 20 -10.700 -3.635 1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.143 -3.963 3.641 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.327 -5.201 3.272 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.364 -5.236 2.871 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.443 -6.558 3.268 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.445 -5.929 0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.698 -7.098 1.044 1.00 0.00 H new ATOM 331 N SER A 21 -7.992 -2.919 0.254 1.00 0.00 N ATOM 332 CA SER A 21 -7.039 -1.876 -0.087 1.00 0.00 C ATOM 333 C SER A 21 -6.314 -2.268 -1.372 1.00 0.00 C ATOM 334 O SER A 21 -6.125 -3.459 -1.634 1.00 0.00 O ATOM 335 CB SER A 21 -6.033 -1.688 1.057 1.00 0.00 C ATOM 336 OG SER A 21 -5.341 -0.462 0.939 1.00 0.00 O ATOM 0 H SER A 21 -8.010 -3.695 -0.408 1.00 0.00 H new ATOM 0 HA SER A 21 -7.564 -0.933 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.556 -1.722 2.013 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.319 -2.512 1.055 1.00 0.00 H new ATOM 0 HG SER A 21 -5.096 -0.137 1.831 1.00 0.00 H new ATOM 342 N ILE A 22 -5.920 -1.285 -2.174 1.00 0.00 N ATOM 343 CA ILE A 22 -5.220 -1.564 -3.423 1.00 0.00 C ATOM 344 C ILE A 22 -3.740 -1.213 -3.318 1.00 0.00 C ATOM 345 O ILE A 22 -3.370 -0.180 -2.770 1.00 0.00 O ATOM 346 CB ILE A 22 -5.836 -0.820 -4.627 1.00 0.00 C ATOM 347 CG1 ILE A 22 -5.981 0.676 -4.327 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.176 -1.433 -5.000 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.559 1.479 -5.475 1.00 0.00 C ATOM 0 H ILE A 22 -6.072 -0.294 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.329 -2.635 -3.595 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.163 -0.926 -5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.619 0.801 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.003 1.081 -4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.597 -0.897 -5.851 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.036 -2.481 -5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.858 -1.361 -4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.631 2.528 -5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.911 1.386 -6.346 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.552 1.102 -5.719 1.00 0.00 H new ATOM 361 N PRO A 23 -2.873 -2.072 -3.856 1.00 0.00 N ATOM 362 CA PRO A 23 -1.428 -1.868 -3.833 1.00 0.00 C ATOM 363 C PRO A 23 -0.964 -0.892 -4.908 1.00 0.00 C ATOM 364 O PRO A 23 -0.369 -1.291 -5.909 1.00 0.00 O ATOM 365 CB PRO A 23 -0.878 -3.268 -4.095 1.00 0.00 C ATOM 366 CG PRO A 23 -1.924 -3.946 -4.913 1.00 0.00 C ATOM 367 CD PRO A 23 -3.243 -3.316 -4.548 1.00 0.00 C ATOM 0 HA PRO A 23 -1.086 -1.430 -2.895 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.073 -3.226 -4.626 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.698 -3.803 -3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.720 -3.826 -5.977 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.939 -5.017 -4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.846 -3.114 -5.433 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.831 -3.970 -3.904 1.00 0.00 H new ATOM 375 N ILE A 24 -1.254 0.387 -4.708 1.00 0.00 N ATOM 376 CA ILE A 24 -0.876 1.418 -5.672 1.00 0.00 C ATOM 377 C ILE A 24 0.640 1.558 -5.773 1.00 0.00 C ATOM 378 O ILE A 24 1.161 2.031 -6.785 1.00 0.00 O ATOM 379 CB ILE A 24 -1.484 2.793 -5.333 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.939 3.317 -4.002 1.00 0.00 C ATOM 381 CG2 ILE A 24 -3.000 2.700 -5.294 1.00 0.00 C ATOM 382 CD1 ILE A 24 -1.250 4.775 -3.757 1.00 0.00 C ATOM 0 H ILE A 24 -1.749 0.737 -3.888 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.277 1.090 -6.631 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.198 3.499 -6.113 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.355 2.723 -3.189 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.141 3.175 -3.980 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.418 3.677 -5.054 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.370 2.376 -6.267 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.301 1.979 -4.533 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.834 5.079 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.810 5.379 -4.550 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.330 4.920 -3.747 1.00 0.00 H new ATOM 394 N GLY A 25 1.339 1.145 -4.726 1.00 0.00 N ATOM 395 CA GLY A 25 2.783 1.228 -4.718 1.00 0.00 C ATOM 396 C GLY A 25 3.408 0.079 -3.956 1.00 0.00 C ATOM 397 O GLY A 25 2.735 -0.912 -3.655 1.00 0.00 O ATOM 0 H GLY A 25 0.929 0.752 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.153 1.228 -5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.090 2.172 -4.268 1.00 0.00 H new ATOM 401 N ARG A 26 4.687 0.202 -3.641 1.00 0.00 N ATOM 402 CA ARG A 26 5.396 -0.839 -2.918 1.00 0.00 C ATOM 403 C ARG A 26 6.392 -0.240 -1.934 1.00 0.00 C ATOM 404 O ARG A 26 7.274 0.527 -2.318 1.00 0.00 O ATOM 405 CB ARG A 26 6.131 -1.741 -3.914 1.00 0.00 C ATOM 406 CG ARG A 26 6.937 -2.851 -3.263 1.00 0.00 C ATOM 407 CD ARG A 26 7.857 -3.553 -4.257 1.00 0.00 C ATOM 408 NE ARG A 26 8.916 -2.672 -4.762 1.00 0.00 N ATOM 409 CZ ARG A 26 8.819 -1.919 -5.862 1.00 0.00 C ATOM 410 NH1 ARG A 26 7.756 -2.014 -6.650 1.00 0.00 N ATOM 411 NH2 ARG A 26 9.801 -1.087 -6.184 1.00 0.00 N ATOM 0 H ARG A 26 5.256 1.015 -3.876 1.00 0.00 H new ATOM 0 HA ARG A 26 4.670 -1.425 -2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.403 -2.185 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.799 -1.128 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.532 -2.436 -2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.258 -3.580 -2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.309 -4.421 -3.778 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.266 -3.923 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 26 9.789 -2.631 -4.236 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.006 -2.665 -6.418 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.689 -1.436 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.629 -1.022 -5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.728 -0.512 -7.023 1.00 0.00 H new ATOM 425 N CYS A 27 6.256 -0.607 -0.670 1.00 0.00 N ATOM 426 CA CYS A 27 7.155 -0.126 0.368 1.00 0.00 C ATOM 427 C CYS A 27 8.369 -1.042 0.449 1.00 0.00 C ATOM 428 O CYS A 27 9.508 -0.591 0.597 1.00 0.00 O ATOM 429 CB CYS A 27 6.435 -0.087 1.717 1.00 0.00 C ATOM 430 SG CYS A 27 4.846 0.804 1.683 1.00 0.00 S ATOM 0 H CYS A 27 5.528 -1.239 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 27 7.480 0.885 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.260 -1.109 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.088 0.383 2.452 1.00 0.00 H new ATOM 435 N SER A 28 8.096 -2.333 0.331 1.00 0.00 N ATOM 436 CA SER A 28 9.108 -3.373 0.368 1.00 0.00 C ATOM 437 C SER A 28 8.588 -4.564 -0.427 1.00 0.00 C ATOM 438 O SER A 28 7.401 -4.611 -0.744 1.00 0.00 O ATOM 439 CB SER A 28 9.406 -3.780 1.815 1.00 0.00 C ATOM 440 OG SER A 28 9.802 -2.660 2.594 1.00 0.00 O ATOM 0 H SER A 28 7.149 -2.691 0.205 1.00 0.00 H new ATOM 0 HA SER A 28 10.038 -3.009 -0.069 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.521 -4.238 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.194 -4.532 1.829 1.00 0.00 H new ATOM 0 HG SER A 28 9.984 -2.948 3.513 1.00 0.00 H new ATOM 446 N ARG A 29 9.459 -5.503 -0.772 1.00 0.00 N ATOM 447 CA ARG A 29 9.053 -6.669 -1.558 1.00 0.00 C ATOM 448 C ARG A 29 7.839 -7.366 -0.942 1.00 0.00 C ATOM 449 O ARG A 29 6.868 -7.664 -1.638 1.00 0.00 O ATOM 450 CB ARG A 29 10.213 -7.659 -1.697 1.00 0.00 C ATOM 451 CG ARG A 29 9.918 -8.805 -2.656 1.00 0.00 C ATOM 452 CD ARG A 29 9.487 -8.285 -4.018 1.00 0.00 C ATOM 453 NE ARG A 29 10.512 -7.443 -4.631 1.00 0.00 N ATOM 454 CZ ARG A 29 10.291 -6.619 -5.655 1.00 0.00 C ATOM 455 NH1 ARG A 29 9.078 -6.511 -6.182 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.289 -5.901 -6.148 1.00 0.00 N ATOM 0 H ARG A 29 10.448 -5.484 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 29 8.772 -6.312 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.098 -7.124 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.451 -8.069 -0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.805 -9.428 -2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.134 -9.438 -2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.268 -9.127 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.564 -7.715 -3.913 1.00 0.00 H new ATOM 0 HE ARG A 29 11.457 -7.489 -4.251 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.307 -7.061 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.917 -5.878 -6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.222 -5.980 -5.744 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.124 -5.269 -6.932 1.00 0.00 H new ATOM 470 N PHE A 30 7.890 -7.612 0.360 1.00 0.00 N ATOM 471 CA PHE A 30 6.784 -8.264 1.052 1.00 0.00 C ATOM 472 C PHE A 30 5.902 -7.254 1.775 1.00 0.00 C ATOM 473 O PHE A 30 5.169 -7.605 2.701 1.00 0.00 O ATOM 474 CB PHE A 30 7.306 -9.277 2.063 1.00 0.00 C ATOM 475 CG PHE A 30 7.647 -10.620 1.478 1.00 0.00 C ATOM 476 CD1 PHE A 30 8.473 -10.724 0.369 1.00 0.00 C ATOM 477 CD2 PHE A 30 7.141 -11.779 2.042 1.00 0.00 C ATOM 478 CE1 PHE A 30 8.787 -11.959 -0.165 1.00 0.00 C ATOM 479 CE2 PHE A 30 7.452 -13.017 1.512 1.00 0.00 C ATOM 480 CZ PHE A 30 8.276 -13.107 0.407 1.00 0.00 C ATOM 0 H PHE A 30 8.681 -7.372 0.957 1.00 0.00 H new ATOM 0 HA PHE A 30 6.188 -8.772 0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.195 -8.868 2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.556 -9.414 2.842 1.00 0.00 H new ATOM 0 HD1 PHE A 30 8.876 -9.829 -0.083 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.496 -11.715 2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.432 -12.026 -1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 30 7.051 -13.913 1.962 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.520 -14.073 -0.009 1.00 0.00 H new ATOM 490 N VAL A 31 5.971 -6.006 1.353 1.00 0.00 N ATOM 491 CA VAL A 31 5.174 -4.951 1.964 1.00 0.00 C ATOM 492 C VAL A 31 4.598 -4.026 0.895 1.00 0.00 C ATOM 493 O VAL A 31 5.294 -3.154 0.366 1.00 0.00 O ATOM 494 CB VAL A 31 5.998 -4.110 2.969 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.127 -3.049 3.622 1.00 0.00 C ATOM 496 CG2 VAL A 31 6.637 -4.993 4.031 1.00 0.00 C ATOM 0 H VAL A 31 6.570 -5.694 0.589 1.00 0.00 H new ATOM 0 HA VAL A 31 4.365 -5.441 2.506 1.00 0.00 H new ATOM 0 HB VAL A 31 6.795 -3.615 2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.725 -2.469 4.325 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.724 -2.387 2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.306 -3.529 4.155 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.209 -4.374 4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.859 -5.525 4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.301 -5.713 3.554 1.00 0.00 H new ATOM 506 N GLN A 32 3.328 -4.218 0.589 1.00 0.00 N ATOM 507 CA GLN A 32 2.643 -3.411 -0.411 1.00 0.00 C ATOM 508 C GLN A 32 2.210 -2.072 0.177 1.00 0.00 C ATOM 509 O GLN A 32 1.833 -1.994 1.347 1.00 0.00 O ATOM 510 CB GLN A 32 1.412 -4.157 -0.935 1.00 0.00 C ATOM 511 CG GLN A 32 1.725 -5.481 -1.614 1.00 0.00 C ATOM 512 CD GLN A 32 2.394 -5.309 -2.963 1.00 0.00 C ATOM 513 OE1 GLN A 32 3.508 -4.794 -3.063 1.00 0.00 O ATOM 514 NE2 GLN A 32 1.714 -5.737 -4.016 1.00 0.00 N ATOM 0 H GLN A 32 2.743 -4.933 1.022 1.00 0.00 H new ATOM 0 HA GLN A 32 3.337 -3.228 -1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.732 -4.340 -0.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.886 -3.515 -1.642 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.372 -6.072 -0.966 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.801 -6.045 -1.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.793 -6.158 -3.892 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.111 -5.645 -4.951 1.00 0.00 H new ATOM 523 N CYS A 33 2.223 -1.031 -0.645 1.00 0.00 N ATOM 524 CA CYS A 33 1.780 0.281 -0.207 1.00 0.00 C ATOM 525 C CYS A 33 0.311 0.397 -0.563 1.00 0.00 C ATOM 526 O CYS A 33 -0.070 1.037 -1.546 1.00 0.00 O ATOM 527 CB CYS A 33 2.592 1.396 -0.863 1.00 0.00 C ATOM 528 SG CYS A 33 2.209 3.059 -0.227 1.00 0.00 S ATOM 0 H CYS A 33 2.535 -1.072 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 33 1.927 0.389 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.653 1.196 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.413 1.379 -1.938 1.00 0.00 H new ATOM 533 N CYS A 34 -0.492 -0.305 0.206 1.00 0.00 N ATOM 534 CA CYS A 34 -1.915 -0.379 -0.025 1.00 0.00 C ATOM 535 C CYS A 34 -2.643 0.925 0.288 1.00 0.00 C ATOM 536 O CYS A 34 -2.656 1.405 1.424 1.00 0.00 O ATOM 537 CB CYS A 34 -2.491 -1.523 0.804 1.00 0.00 C ATOM 538 SG CYS A 34 -1.482 -3.042 0.750 1.00 0.00 S ATOM 0 H CYS A 34 -0.173 -0.842 1.012 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.069 -0.562 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.588 -1.197 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.495 -1.751 0.446 1.00 0.00 H new ATOM 543 N ARG A 35 -3.289 1.456 -0.737 1.00 0.00 N ATOM 544 CA ARG A 35 -4.091 2.664 -0.631 1.00 0.00 C ATOM 545 C ARG A 35 -5.545 2.263 -0.422 1.00 0.00 C ATOM 546 O ARG A 35 -6.055 1.389 -1.128 1.00 0.00 O ATOM 547 CB ARG A 35 -3.946 3.521 -1.896 1.00 0.00 C ATOM 548 CG ARG A 35 -5.142 4.421 -2.178 1.00 0.00 C ATOM 549 CD ARG A 35 -4.880 5.377 -3.335 1.00 0.00 C ATOM 550 NE ARG A 35 -4.225 6.607 -2.891 1.00 0.00 N ATOM 551 CZ ARG A 35 -3.994 7.660 -3.675 1.00 0.00 C ATOM 552 NH1 ARG A 35 -4.207 7.579 -4.983 1.00 0.00 N ATOM 553 NH2 ARG A 35 -3.510 8.780 -3.150 1.00 0.00 N ATOM 0 H ARG A 35 -3.271 1.057 -1.675 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.747 3.260 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.053 4.140 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.790 2.864 -2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.012 3.806 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.383 4.994 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.256 4.883 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.823 5.624 -3.822 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.925 6.663 -1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.549 6.709 -5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.029 8.387 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.316 8.832 -2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.332 9.588 -3.747 1.00 0.00 H new ATOM 567 N ARG A 36 -6.205 2.878 0.548 1.00 0.00 N ATOM 568 CA ARG A 36 -7.594 2.553 0.836 1.00 0.00 C ATOM 569 C ARG A 36 -8.492 2.910 -0.344 1.00 0.00 C ATOM 570 O ARG A 36 -8.443 4.026 -0.862 1.00 0.00 O ATOM 571 CB ARG A 36 -8.081 3.278 2.095 1.00 0.00 C ATOM 572 CG ARG A 36 -9.429 2.776 2.591 1.00 0.00 C ATOM 573 CD ARG A 36 -9.926 3.560 3.795 1.00 0.00 C ATOM 574 NE ARG A 36 -10.398 4.895 3.433 1.00 0.00 N ATOM 575 CZ ARG A 36 -10.911 5.768 4.299 1.00 0.00 C ATOM 576 NH1 ARG A 36 -11.025 5.451 5.584 1.00 0.00 N ATOM 577 NH2 ARG A 36 -11.317 6.956 3.873 1.00 0.00 N ATOM 0 H ARG A 36 -5.804 3.601 1.146 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.649 1.478 1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.341 3.156 2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.152 4.346 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.160 2.848 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.348 1.721 2.855 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.735 3.009 4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.122 3.647 4.526 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.330 5.176 2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.719 4.535 5.912 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.418 6.124 6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.236 7.199 2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.710 7.627 4.533 1.00 0.00 H new ATOM 591 N VAL A 37 -9.328 1.963 -0.744 1.00 0.00 N ATOM 592 CA VAL A 37 -10.264 2.168 -1.840 1.00 0.00 C ATOM 593 C VAL A 37 -11.538 2.793 -1.292 1.00 0.00 C ATOM 594 O VAL A 37 -12.643 2.285 -1.501 1.00 0.00 O ATOM 595 CB VAL A 37 -10.606 0.843 -2.558 1.00 0.00 C ATOM 596 CG1 VAL A 37 -11.179 1.107 -3.945 1.00 0.00 C ATOM 597 CG2 VAL A 37 -9.386 -0.059 -2.642 1.00 0.00 C ATOM 0 H VAL A 37 -9.377 1.036 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 37 -9.796 2.829 -2.570 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.367 0.330 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.411 0.159 -4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.088 1.701 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.448 1.650 -4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.653 -0.985 -3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.597 0.447 -3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.032 -0.287 -1.637 1.00 0.00 H new ATOM 607 N TRP A 38 -11.367 3.883 -0.563 1.00 0.00 N ATOM 608 CA TRP A 38 -12.478 4.579 0.051 1.00 0.00 C ATOM 609 C TRP A 38 -12.015 5.948 0.523 1.00 0.00 C ATOM 610 O TRP A 38 -12.777 6.924 0.382 1.00 0.00 O ATOM 611 CB TRP A 38 -13.002 3.769 1.236 1.00 0.00 C ATOM 612 CG TRP A 38 -14.431 4.050 1.562 1.00 0.00 C ATOM 613 CD1 TRP A 38 -15.480 4.018 0.695 1.00 0.00 C ATOM 614 CD2 TRP A 38 -14.970 4.400 2.839 1.00 0.00 C ATOM 615 NE1 TRP A 38 -16.643 4.329 1.354 1.00 0.00 N ATOM 616 CE2 TRP A 38 -16.357 4.567 2.673 1.00 0.00 C ATOM 617 CE3 TRP A 38 -14.415 4.589 4.108 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -17.197 4.913 3.727 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -15.250 4.933 5.154 1.00 0.00 C ATOM 620 CH2 TRP A 38 -16.627 5.091 4.958 1.00 0.00 C ATOM 621 OXT TRP A 38 -10.877 6.040 1.027 1.00 0.00 O ATOM 0 H TRP A 38 -10.457 4.307 -0.382 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.280 4.700 -0.677 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -12.889 2.707 1.019 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -12.389 3.982 2.112 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -15.408 3.783 -0.357 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -17.570 4.375 0.931 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -13.354 4.468 4.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -18.260 5.036 3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -14.833 5.082 6.139 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -17.253 5.359 5.796 1.00 0.00 H new TER 632 TRP A 38