USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -1.05 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 21:sc= -0.456 USER MOD Single : A 23 TYR OH : rot 84:sc= 1.32 USER MOD Single : A 24 TYR OH : rot -69:sc= 0.735 USER MOD Single : A 32 SER OG : rot -68:sc= 0.201 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.262 -5.526 1.600 1.00 0.00 N ATOM 68 CA LEU A 5 6.046 -5.038 2.239 1.00 0.00 C ATOM 69 C LEU A 5 4.870 -5.967 1.956 1.00 0.00 C ATOM 70 O LEU A 5 4.427 -6.095 0.814 1.00 0.00 O ATOM 71 CB LEU A 5 5.718 -3.625 1.751 1.00 0.00 C ATOM 72 CG LEU A 5 6.617 -2.519 2.307 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.394 -1.220 1.549 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.361 -2.324 3.794 1.00 0.00 C ATOM 0 HA LEU A 5 6.219 -5.014 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.781 -3.610 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.685 -3.398 2.014 1.00 0.00 H new ATOM 0 HG LEU A 5 7.657 -2.818 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.042 -0.444 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.627 -1.369 0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.353 -0.914 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.008 -1.534 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.319 -2.046 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.572 -3.253 4.324 1.00 0.00 H new ATOM 86 N PHE A 6 4.367 -6.612 3.003 1.00 0.00 N ATOM 87 CA PHE A 6 3.241 -7.528 2.867 1.00 0.00 C ATOM 88 C PHE A 6 1.973 -6.916 3.453 1.00 0.00 C ATOM 89 O PHE A 6 2.003 -5.818 4.011 1.00 0.00 O ATOM 90 CB PHE A 6 3.550 -8.855 3.563 1.00 0.00 C ATOM 91 CG PHE A 6 2.864 -10.036 2.938 1.00 0.00 C ATOM 92 CD1 PHE A 6 2.931 -10.249 1.570 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.153 -10.934 3.717 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.301 -11.334 0.992 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.521 -12.021 3.144 1.00 0.00 C ATOM 96 CZ PHE A 6 1.595 -12.222 1.780 1.00 0.00 C ATOM 0 H PHE A 6 4.721 -6.517 3.955 1.00 0.00 H new ATOM 0 HA PHE A 6 3.078 -7.713 1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.627 -9.021 3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.253 -8.785 4.609 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.482 -9.559 0.949 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.092 -10.783 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.360 -11.488 -0.075 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.969 -12.713 3.763 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.102 -13.071 1.330 1.00 0.00 H new ATOM 106 N ARG A 7 0.859 -7.632 3.325 1.00 0.00 N ATOM 107 CA ARG A 7 -0.423 -7.156 3.843 1.00 0.00 C ATOM 108 C ARG A 7 -0.291 -6.685 5.287 1.00 0.00 C ATOM 109 O ARG A 7 0.292 -7.372 6.127 1.00 0.00 O ATOM 110 CB ARG A 7 -1.480 -8.259 3.754 1.00 0.00 C ATOM 111 CG ARG A 7 -0.963 -9.636 4.143 1.00 0.00 C ATOM 112 CD ARG A 7 -1.614 -10.138 5.422 1.00 0.00 C ATOM 113 NE ARG A 7 -0.807 -9.833 6.602 1.00 0.00 N ATOM 114 CZ ARG A 7 -1.219 -10.030 7.853 1.00 0.00 C ATOM 115 NH1 ARG A 7 -2.424 -10.530 8.091 1.00 0.00 N ATOM 116 NH2 ARG A 7 -0.422 -9.723 8.868 1.00 0.00 N ATOM 0 H ARG A 7 0.817 -8.543 2.868 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.735 -6.311 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.318 -8.000 4.401 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.865 -8.300 2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.158 -10.340 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.118 -9.595 4.276 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.599 -9.685 5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.764 -11.215 5.354 1.00 0.00 H new ATOM 0 HE ARG A 7 0.126 -9.447 6.459 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.041 -10.766 7.314 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.734 -10.679 9.051 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.505 -9.337 8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.736 -9.873 9.827 1.00 0.00 H new ATOM 130 N GLY A 8 -0.837 -5.508 5.568 1.00 0.00 N ATOM 131 CA GLY A 8 -0.771 -4.960 6.910 1.00 0.00 C ATOM 132 C GLY A 8 0.541 -4.251 7.182 1.00 0.00 C ATOM 133 O GLY A 8 1.022 -4.234 8.315 1.00 0.00 O ATOM 0 H GLY A 8 -1.325 -4.923 4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.595 -4.261 7.055 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.903 -5.764 7.634 1.00 0.00 H new ATOM 137 N ALA A 9 1.122 -3.666 6.140 1.00 0.00 N ATOM 138 CA ALA A 9 2.387 -2.952 6.270 1.00 0.00 C ATOM 139 C ALA A 9 2.209 -1.465 5.991 1.00 0.00 C ATOM 140 O ALA A 9 1.198 -1.044 5.428 1.00 0.00 O ATOM 141 CB ALA A 9 3.426 -3.547 5.333 1.00 0.00 C ATOM 0 H ALA A 9 0.737 -3.672 5.196 1.00 0.00 H new ATOM 0 HA ALA A 9 2.735 -3.062 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.365 -3.005 5.440 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.582 -4.597 5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.076 -3.467 4.304 1.00 0.00 H new ATOM 147 N ARG A 10 3.199 -0.671 6.388 1.00 0.00 N ATOM 148 CA ARG A 10 3.151 0.772 6.181 1.00 0.00 C ATOM 149 C ARG A 10 3.981 1.175 4.967 1.00 0.00 C ATOM 150 O ARG A 10 5.160 0.836 4.868 1.00 0.00 O ATOM 151 CB ARG A 10 3.654 1.505 7.425 1.00 0.00 C ATOM 152 CG ARG A 10 2.572 1.757 8.461 1.00 0.00 C ATOM 153 CD ARG A 10 2.937 2.912 9.380 1.00 0.00 C ATOM 154 NE ARG A 10 2.113 2.935 10.585 1.00 0.00 N ATOM 155 CZ ARG A 10 1.974 4.002 11.369 1.00 0.00 C ATOM 156 NH1 ARG A 10 2.603 5.134 11.078 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.205 3.937 12.448 1.00 0.00 N ATOM 0 H ARG A 10 4.043 -1.002 6.854 1.00 0.00 H new ATOM 0 HA ARG A 10 2.114 1.053 5.999 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.454 0.922 7.882 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.087 2.459 7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.630 1.975 7.958 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.417 0.855 9.053 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.987 2.834 9.661 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.820 3.853 8.843 1.00 0.00 H new ATOM 0 HE ARG A 10 1.614 2.083 10.841 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.196 5.189 10.250 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.493 5.948 11.682 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.720 3.069 12.677 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.099 4.755 13.049 1.00 0.00 H new ATOM 171 N CYS A 11 3.358 1.902 4.046 1.00 0.00 N ATOM 172 CA CYS A 11 4.037 2.354 2.838 1.00 0.00 C ATOM 173 C CYS A 11 3.455 3.678 2.355 1.00 0.00 C ATOM 174 O CYS A 11 2.240 3.872 2.364 1.00 0.00 O ATOM 175 CB CYS A 11 3.920 1.299 1.735 1.00 0.00 C ATOM 176 SG CYS A 11 2.213 1.002 1.170 1.00 0.00 S ATOM 0 H CYS A 11 2.382 2.191 4.114 1.00 0.00 H new ATOM 0 HA CYS A 11 5.090 2.503 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.525 1.610 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.340 0.361 2.098 1.00 0.00 H new ATOM 181 N ARG A 12 4.329 4.586 1.932 1.00 0.00 N ATOM 182 CA ARG A 12 3.893 5.891 1.446 1.00 0.00 C ATOM 183 C ARG A 12 3.870 5.924 -0.079 1.00 0.00 C ATOM 184 O ARG A 12 4.268 4.964 -0.738 1.00 0.00 O ATOM 185 CB ARG A 12 4.808 6.994 1.982 1.00 0.00 C ATOM 186 CG ARG A 12 6.276 6.795 1.639 1.00 0.00 C ATOM 187 CD ARG A 12 7.079 6.335 2.846 1.00 0.00 C ATOM 188 NE ARG A 12 7.978 7.379 3.335 1.00 0.00 N ATOM 189 CZ ARG A 12 9.037 7.145 4.106 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.335 5.907 4.480 1.00 0.00 N ATOM 191 NH2 ARG A 12 9.802 8.152 4.505 1.00 0.00 N ATOM 0 H ARG A 12 5.339 4.444 1.916 1.00 0.00 H new ATOM 0 HA ARG A 12 2.880 6.065 1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.478 7.953 1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.702 7.047 3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.366 6.059 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.691 7.729 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.398 6.040 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.660 5.452 2.580 1.00 0.00 H new ATOM 0 HE ARG A 12 7.782 8.344 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.751 5.128 4.176 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.148 5.735 5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.579 9.106 4.221 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.614 7.973 5.096 1.00 0.00 H new ATOM 205 N VAL A 13 3.396 7.035 -0.634 1.00 0.00 N ATOM 206 CA VAL A 13 3.317 7.191 -2.082 1.00 0.00 C ATOM 207 C VAL A 13 4.705 7.267 -2.710 1.00 0.00 C ATOM 208 O VAL A 13 4.979 6.611 -3.715 1.00 0.00 O ATOM 209 CB VAL A 13 2.528 8.459 -2.475 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.070 8.338 -2.073 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.149 9.699 -1.851 1.00 0.00 C ATOM 0 H VAL A 13 3.061 7.839 -0.104 1.00 0.00 H new ATOM 0 HA VAL A 13 2.795 6.311 -2.458 1.00 0.00 H new ATOM 0 HB VAL A 13 2.577 8.559 -3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.537 9.244 -2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.624 7.479 -2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.000 8.204 -0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.576 10.579 -2.142 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.140 9.603 -0.765 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.177 9.805 -2.197 1.00 0.00 H new ATOM 221 N TYR A 14 5.570 8.084 -2.119 1.00 0.00 N ATOM 222 CA TYR A 14 6.925 8.268 -2.625 1.00 0.00 C ATOM 223 C TYR A 14 7.906 7.284 -1.987 1.00 0.00 C ATOM 224 O TYR A 14 9.111 7.533 -1.955 1.00 0.00 O ATOM 225 CB TYR A 14 7.375 9.708 -2.370 1.00 0.00 C ATOM 226 CG TYR A 14 6.273 10.718 -2.604 1.00 0.00 C ATOM 227 CD1 TYR A 14 5.764 10.937 -3.878 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.727 11.436 -1.547 1.00 0.00 C ATOM 229 CE1 TYR A 14 4.745 11.846 -4.093 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.705 12.344 -1.754 1.00 0.00 C ATOM 231 CZ TYR A 14 4.219 12.545 -3.028 1.00 0.00 C ATOM 232 OH TYR A 14 3.203 13.450 -3.239 1.00 0.00 O ATOM 0 H TYR A 14 5.355 8.631 -1.286 1.00 0.00 H new ATOM 0 HA TYR A 14 6.918 8.071 -3.697 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.730 9.796 -1.343 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.218 9.941 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.171 10.388 -4.714 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.107 11.282 -0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.363 12.008 -5.090 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.290 12.893 -0.922 1.00 0.00 H new ATOM 0 HH TYR A 14 2.945 13.857 -2.386 1.00 0.00 H new ATOM 242 N SER A 15 7.389 6.165 -1.484 1.00 0.00 N ATOM 243 CA SER A 15 8.230 5.154 -0.855 1.00 0.00 C ATOM 244 C SER A 15 9.180 4.530 -1.873 1.00 0.00 C ATOM 245 O SER A 15 9.159 4.880 -3.053 1.00 0.00 O ATOM 246 CB SER A 15 7.366 4.063 -0.216 1.00 0.00 C ATOM 247 OG SER A 15 7.789 3.787 1.108 1.00 0.00 O ATOM 0 H SER A 15 6.395 5.938 -1.500 1.00 0.00 H new ATOM 0 HA SER A 15 8.820 5.641 -0.079 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.323 4.378 -0.209 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.420 3.154 -0.815 1.00 0.00 H new ATOM 0 HG SER A 15 7.220 3.088 1.494 1.00 0.00 H new ATOM 253 N GLY A 16 10.009 3.601 -1.409 1.00 0.00 N ATOM 254 CA GLY A 16 10.950 2.941 -2.294 1.00 0.00 C ATOM 255 C GLY A 16 10.255 2.121 -3.363 1.00 0.00 C ATOM 256 O GLY A 16 9.413 2.635 -4.097 1.00 0.00 O ATOM 0 H GLY A 16 10.046 3.294 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.585 3.689 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.603 2.293 -1.709 1.00 0.00 H new ATOM 260 N ARG A 17 10.606 0.843 -3.447 1.00 0.00 N ATOM 261 CA ARG A 17 10.006 -0.048 -4.431 1.00 0.00 C ATOM 262 C ARG A 17 8.570 -0.388 -4.048 1.00 0.00 C ATOM 263 O ARG A 17 8.046 0.119 -3.056 1.00 0.00 O ATOM 264 CB ARG A 17 10.830 -1.331 -4.561 1.00 0.00 C ATOM 265 CG ARG A 17 10.854 -2.171 -3.293 1.00 0.00 C ATOM 266 CD ARG A 17 11.166 -3.627 -3.597 1.00 0.00 C ATOM 267 NE ARG A 17 12.597 -3.909 -3.518 1.00 0.00 N ATOM 268 CZ ARG A 17 13.176 -4.966 -4.081 1.00 0.00 C ATOM 269 NH1 ARG A 17 12.451 -5.845 -4.763 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.485 -5.147 -3.964 1.00 0.00 N ATOM 0 H ARG A 17 11.302 0.402 -2.846 1.00 0.00 H new ATOM 0 HA ARG A 17 9.996 0.466 -5.392 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.426 -1.931 -5.377 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.853 -1.070 -4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.601 -1.773 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.889 -2.101 -2.791 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.631 -4.266 -2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.802 -3.875 -4.594 1.00 0.00 H new ATOM 0 HE ARG A 17 13.187 -3.257 -3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.444 -5.712 -4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.901 -6.653 -5.192 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.048 -4.475 -3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.928 -5.958 -4.396 1.00 0.00 H new ATOM 284 N SER A 18 7.937 -1.247 -4.839 1.00 0.00 N ATOM 285 CA SER A 18 6.561 -1.654 -4.580 1.00 0.00 C ATOM 286 C SER A 18 6.506 -2.725 -3.496 1.00 0.00 C ATOM 287 O SER A 18 7.539 -3.164 -2.991 1.00 0.00 O ATOM 288 CB SER A 18 5.912 -2.175 -5.863 1.00 0.00 C ATOM 289 OG SER A 18 5.591 -1.111 -6.742 1.00 0.00 O ATOM 0 H SER A 18 8.355 -1.675 -5.665 1.00 0.00 H new ATOM 0 HA SER A 18 6.009 -0.781 -4.231 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.589 -2.870 -6.360 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.008 -2.732 -5.616 1.00 0.00 H new ATOM 0 HG SER A 18 5.179 -1.471 -7.555 1.00 0.00 H new ATOM 295 N CYS A 19 5.295 -3.143 -3.146 1.00 0.00 N ATOM 296 CA CYS A 19 5.105 -4.165 -2.123 1.00 0.00 C ATOM 297 C CYS A 19 5.573 -5.528 -2.621 1.00 0.00 C ATOM 298 O CYS A 19 6.118 -5.644 -3.719 1.00 0.00 O ATOM 299 CB CYS A 19 3.632 -4.239 -1.714 1.00 0.00 C ATOM 300 SG CYS A 19 3.183 -3.146 -0.327 1.00 0.00 S ATOM 0 H CYS A 19 4.430 -2.790 -3.555 1.00 0.00 H new ATOM 0 HA CYS A 19 5.704 -3.889 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.015 -3.985 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.394 -5.267 -1.443 1.00 0.00 H new ATOM 305 N CYS A 20 5.359 -6.558 -1.808 1.00 0.00 N ATOM 306 CA CYS A 20 5.758 -7.915 -2.166 1.00 0.00 C ATOM 307 C CYS A 20 5.140 -8.335 -3.497 1.00 0.00 C ATOM 308 O CYS A 20 4.387 -7.577 -4.109 1.00 0.00 O ATOM 309 CB CYS A 20 5.344 -8.897 -1.069 1.00 0.00 C ATOM 310 SG CYS A 20 6.165 -8.614 0.532 1.00 0.00 S ATOM 0 H CYS A 20 4.911 -6.478 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 20 6.843 -7.930 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.265 -8.834 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.563 -9.911 -1.403 1.00 0.00 H new ATOM 0 HG CYS A 20 6.613 -7.395 0.580 1.00 0.00 H new ATOM 315 N PHE A 21 5.463 -9.546 -3.938 1.00 0.00 N ATOM 316 CA PHE A 21 4.938 -10.066 -5.196 1.00 0.00 C ATOM 317 C PHE A 21 3.416 -10.146 -5.158 1.00 0.00 C ATOM 318 O PHE A 21 2.842 -10.861 -4.337 1.00 0.00 O ATOM 319 CB PHE A 21 5.526 -11.449 -5.485 1.00 0.00 C ATOM 320 CG PHE A 21 5.512 -11.813 -6.942 1.00 0.00 C ATOM 321 CD1 PHE A 21 6.417 -11.242 -7.822 1.00 0.00 C ATOM 322 CD2 PHE A 21 4.593 -12.729 -7.432 1.00 0.00 C ATOM 323 CE1 PHE A 21 6.406 -11.576 -9.162 1.00 0.00 C ATOM 324 CE2 PHE A 21 4.578 -13.067 -8.772 1.00 0.00 C ATOM 325 CZ PHE A 21 5.486 -12.490 -9.638 1.00 0.00 C ATOM 0 H PHE A 21 6.085 -10.186 -3.444 1.00 0.00 H new ATOM 0 HA PHE A 21 5.228 -9.381 -5.993 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.553 -11.482 -5.120 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.965 -12.198 -4.926 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.139 -10.527 -7.456 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.881 -13.183 -6.759 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.116 -11.123 -9.838 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.857 -13.781 -9.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.477 -12.753 -10.685 1.00 0.00 H new ATOM 335 N GLY A 22 2.768 -9.406 -6.052 1.00 0.00 N ATOM 336 CA GLY A 22 1.317 -9.407 -6.102 1.00 0.00 C ATOM 337 C GLY A 22 0.696 -8.465 -5.087 1.00 0.00 C ATOM 338 O GLY A 22 -0.476 -8.605 -4.739 1.00 0.00 O ATOM 0 H GLY A 22 3.221 -8.806 -6.742 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.992 -9.122 -7.103 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.952 -10.419 -5.924 1.00 0.00 H new ATOM 342 N TYR A 23 1.483 -7.505 -4.610 1.00 0.00 N ATOM 343 CA TYR A 23 1.001 -6.540 -3.629 1.00 0.00 C ATOM 344 C TYR A 23 1.400 -5.121 -4.023 1.00 0.00 C ATOM 345 O TYR A 23 2.502 -4.892 -4.523 1.00 0.00 O ATOM 346 CB TYR A 23 1.557 -6.869 -2.242 1.00 0.00 C ATOM 347 CG TYR A 23 0.898 -8.067 -1.591 1.00 0.00 C ATOM 348 CD1 TYR A 23 1.046 -9.340 -2.127 1.00 0.00 C ATOM 349 CD2 TYR A 23 0.130 -7.922 -0.442 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.446 -10.435 -1.536 1.00 0.00 C ATOM 351 CE2 TYR A 23 -0.471 -9.013 0.154 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.311 -10.268 -0.396 1.00 0.00 C ATOM 353 OH TYR A 23 -0.909 -11.356 0.196 1.00 0.00 O ATOM 0 H TYR A 23 2.456 -7.375 -4.887 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.087 -6.601 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.628 -7.055 -2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.433 -6.001 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.639 -9.476 -3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.001 -6.941 -0.009 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.569 -11.418 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.064 -8.884 1.047 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.267 -11.800 0.788 1.00 0.00 H new ATOM 363 N TYR A 24 0.500 -4.171 -3.792 1.00 0.00 N ATOM 364 CA TYR A 24 0.762 -2.773 -4.120 1.00 0.00 C ATOM 365 C TYR A 24 0.603 -1.886 -2.890 1.00 0.00 C ATOM 366 O TYR A 24 0.308 -2.371 -1.797 1.00 0.00 O ATOM 367 CB TYR A 24 -0.175 -2.297 -5.235 1.00 0.00 C ATOM 368 CG TYR A 24 -1.594 -2.812 -5.110 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.283 -2.732 -3.905 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.244 -3.376 -6.201 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.579 -3.201 -3.793 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.539 -3.847 -6.095 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.202 -3.757 -4.890 1.00 0.00 C ATOM 374 OH TYR A 24 -5.491 -4.224 -4.782 1.00 0.00 O ATOM 0 H TYR A 24 -0.417 -4.343 -3.379 1.00 0.00 H new ATOM 0 HA TYR A 24 1.792 -2.698 -4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.194 -1.207 -5.239 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.231 -2.612 -6.196 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.799 -2.297 -3.043 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.729 -3.447 -7.147 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.101 -3.132 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.029 -4.284 -6.953 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.502 -5.027 -4.221 1.00 0.00 H new ATOM 384 N CYS A 25 0.798 -0.586 -3.075 1.00 0.00 N ATOM 385 CA CYS A 25 0.674 0.370 -1.981 1.00 0.00 C ATOM 386 C CYS A 25 -0.519 1.294 -2.201 1.00 0.00 C ATOM 387 O CYS A 25 -0.549 2.069 -3.156 1.00 0.00 O ATOM 388 CB CYS A 25 1.956 1.195 -1.847 1.00 0.00 C ATOM 389 SG CYS A 25 1.989 2.285 -0.387 1.00 0.00 S ATOM 0 H CYS A 25 1.043 -0.169 -3.973 1.00 0.00 H new ATOM 0 HA CYS A 25 0.514 -0.189 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.808 0.517 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.080 1.802 -2.744 1.00 0.00 H new ATOM 394 N ARG A 26 -1.502 1.203 -1.310 1.00 0.00 N ATOM 395 CA ARG A 26 -2.700 2.029 -1.408 1.00 0.00 C ATOM 396 C ARG A 26 -2.683 3.142 -0.365 1.00 0.00 C ATOM 397 O ARG A 26 -2.423 2.897 0.813 1.00 0.00 O ATOM 398 CB ARG A 26 -3.953 1.169 -1.228 1.00 0.00 C ATOM 399 CG ARG A 26 -4.089 0.067 -2.267 1.00 0.00 C ATOM 400 CD ARG A 26 -4.710 0.581 -3.557 1.00 0.00 C ATOM 401 NE ARG A 26 -6.040 0.019 -3.787 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.172 0.581 -3.368 1.00 0.00 C ATOM 403 NH1 ARG A 26 -7.150 1.731 -2.703 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.334 -0.007 -3.616 1.00 0.00 N ATOM 0 H ARG A 26 -1.492 0.566 -0.513 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.716 2.484 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.936 0.720 -0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.833 1.810 -1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.107 -0.356 -2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.702 -0.739 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.778 1.668 -3.519 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.061 0.331 -4.396 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.105 -0.860 -4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.261 2.191 -2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.023 2.154 -2.386 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.360 -0.889 -4.127 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.202 0.423 -3.295 1.00 0.00 H new ATOM 418 N ARG A 27 -2.964 4.364 -0.806 1.00 0.00 N ATOM 419 CA ARG A 27 -2.983 5.513 0.092 1.00 0.00 C ATOM 420 C ARG A 27 -4.322 5.614 0.816 1.00 0.00 C ATOM 421 O ARG A 27 -5.174 4.735 0.690 1.00 0.00 O ATOM 422 CB ARG A 27 -2.713 6.800 -0.688 1.00 0.00 C ATOM 423 CG ARG A 27 -3.779 7.120 -1.724 1.00 0.00 C ATOM 424 CD ARG A 27 -3.173 7.736 -2.975 1.00 0.00 C ATOM 425 NE ARG A 27 -2.440 8.964 -2.680 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.079 9.851 -3.605 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.383 9.652 -4.881 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.412 10.942 -3.252 1.00 0.00 N ATOM 0 H ARG A 27 -3.181 4.584 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.198 5.376 0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.639 7.631 0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.747 6.717 -1.187 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.315 6.209 -1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.509 7.807 -1.296 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.502 7.017 -3.444 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.964 7.950 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.190 9.153 -1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.896 8.815 -5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.103 10.336 -5.584 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.176 11.101 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.135 11.622 -3.960 1.00 0.00 H new ATOM 442 N ASP A 28 -4.500 6.691 1.573 1.00 0.00 N ATOM 443 CA ASP A 28 -5.737 6.905 2.317 1.00 0.00 C ATOM 444 C ASP A 28 -6.822 7.480 1.412 1.00 0.00 C ATOM 445 O ASP A 28 -7.867 6.860 1.208 1.00 0.00 O ATOM 446 CB ASP A 28 -5.489 7.846 3.497 1.00 0.00 C ATOM 447 CG ASP A 28 -4.827 7.146 4.667 1.00 0.00 C ATOM 448 OD1 ASP A 28 -5.089 5.940 4.862 1.00 0.00 O ATOM 449 OD2 ASP A 28 -4.046 7.802 5.387 1.00 0.00 O ATOM 0 H ASP A 28 -3.805 7.429 1.688 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.077 5.941 2.695 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.861 8.675 3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.437 8.273 3.823 1.00 0.00 H new ATOM 454 N PHE A 29 -6.568 8.667 0.875 1.00 0.00 N ATOM 455 CA PHE A 29 -7.522 9.329 -0.008 1.00 0.00 C ATOM 456 C PHE A 29 -6.814 10.334 -0.913 1.00 0.00 C ATOM 457 O PHE A 29 -5.685 10.740 -0.638 1.00 0.00 O ATOM 458 CB PHE A 29 -8.604 10.035 0.813 1.00 0.00 C ATOM 459 CG PHE A 29 -8.067 10.791 1.995 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.921 10.170 3.224 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.707 12.124 1.874 1.00 0.00 C ATOM 462 CE1 PHE A 29 -7.428 10.864 4.313 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.213 12.824 2.960 1.00 0.00 C ATOM 464 CZ PHE A 29 -7.073 12.192 4.180 1.00 0.00 C ATOM 0 H PHE A 29 -5.708 9.192 1.035 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.991 8.570 -0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -9.146 10.726 0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.324 9.295 1.163 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.196 9.131 3.333 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.813 12.622 0.921 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.321 10.368 5.267 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.937 13.863 2.854 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.686 12.736 5.029 1.00 0.00 H new ATOM 474 N PRO A 30 -7.469 10.753 -2.011 1.00 0.00 N ATOM 475 CA PRO A 30 -6.894 11.715 -2.955 1.00 0.00 C ATOM 476 C PRO A 30 -6.262 12.913 -2.253 1.00 0.00 C ATOM 477 O PRO A 30 -6.939 13.893 -1.943 1.00 0.00 O ATOM 478 CB PRO A 30 -8.102 12.153 -3.783 1.00 0.00 C ATOM 479 CG PRO A 30 -9.014 10.976 -3.762 1.00 0.00 C ATOM 480 CD PRO A 30 -8.823 10.323 -2.417 1.00 0.00 C ATOM 0 HA PRO A 30 -6.088 11.279 -3.545 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.580 13.033 -3.353 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.812 12.413 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.050 11.283 -3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.775 10.283 -4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.578 10.649 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.896 9.238 -2.484 1.00 0.00 H new ATOM 488 N GLY A 31 -4.959 12.824 -2.003 1.00 0.00 N ATOM 489 CA GLY A 31 -4.255 13.904 -1.338 1.00 0.00 C ATOM 490 C GLY A 31 -3.602 13.460 -0.043 1.00 0.00 C ATOM 491 O GLY A 31 -3.541 14.221 0.923 1.00 0.00 O ATOM 0 H GLY A 31 -4.378 12.022 -2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.493 14.303 -2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.953 14.715 -1.130 1.00 0.00 H new ATOM 495 N SER A 32 -3.112 12.224 -0.022 1.00 0.00 N ATOM 496 CA SER A 32 -2.459 11.679 1.163 1.00 0.00 C ATOM 497 C SER A 32 -0.958 11.530 0.936 1.00 0.00 C ATOM 498 O SER A 32 -0.468 11.712 -0.178 1.00 0.00 O ATOM 499 CB SER A 32 -3.068 10.323 1.527 1.00 0.00 C ATOM 500 OG SER A 32 -3.532 9.646 0.373 1.00 0.00 O ATOM 0 H SER A 32 -3.155 11.581 -0.813 1.00 0.00 H new ATOM 0 HA SER A 32 -2.617 12.374 1.987 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.323 9.711 2.036 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.893 10.467 2.224 1.00 0.00 H new ATOM 0 HG SER A 32 -4.308 10.119 0.006 1.00 0.00 H new ATOM 506 N ILE A 33 -0.232 11.200 2.000 1.00 0.00 N ATOM 507 CA ILE A 33 1.213 11.030 1.915 1.00 0.00 C ATOM 508 C ILE A 33 1.630 9.614 2.315 1.00 0.00 C ATOM 509 O ILE A 33 2.575 9.059 1.755 1.00 0.00 O ATOM 510 CB ILE A 33 1.952 12.063 2.798 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.467 11.837 2.758 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.442 12.005 4.229 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.232 12.946 2.073 1.00 0.00 C ATOM 0 H ILE A 33 -0.621 11.045 2.930 1.00 0.00 H new ATOM 0 HA ILE A 33 1.494 11.195 0.875 1.00 0.00 H new ATOM 0 HB ILE A 33 1.748 13.056 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.836 11.730 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.671 10.897 2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.974 12.739 4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.375 12.227 4.244 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.611 11.008 4.635 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.297 12.714 2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.892 13.039 1.042 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.059 13.885 2.598 1.00 0.00 H new ATOM 525 N PHE A 34 0.925 9.033 3.282 1.00 0.00 N ATOM 526 CA PHE A 34 1.238 7.684 3.743 1.00 0.00 C ATOM 527 C PHE A 34 -0.014 6.813 3.790 1.00 0.00 C ATOM 528 O PHE A 34 -1.118 7.303 4.030 1.00 0.00 O ATOM 529 CB PHE A 34 1.895 7.730 5.125 1.00 0.00 C ATOM 530 CG PHE A 34 3.341 8.130 5.086 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.711 9.390 4.652 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.331 7.245 5.481 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.039 9.765 4.610 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.663 7.614 5.442 1.00 0.00 C ATOM 535 CZ PHE A 34 6.017 8.875 5.006 1.00 0.00 C ATOM 0 H PHE A 34 0.138 9.472 3.759 1.00 0.00 H new ATOM 0 HA PHE A 34 1.936 7.242 3.032 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.349 8.432 5.755 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.810 6.749 5.592 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.950 10.091 4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.060 6.257 5.823 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.312 10.752 4.268 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.426 6.916 5.753 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.057 9.165 4.975 1.00 0.00 H new ATOM 545 N GLY A 35 0.170 5.517 3.559 1.00 0.00 N ATOM 546 CA GLY A 35 -0.946 4.591 3.578 1.00 0.00 C ATOM 547 C GLY A 35 -0.542 3.208 4.048 1.00 0.00 C ATOM 548 O GLY A 35 0.400 3.060 4.828 1.00 0.00 O ATOM 0 H GLY A 35 1.075 5.091 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.726 4.980 4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.374 4.521 2.578 1.00 0.00 H new ATOM 552 N THR A 36 -1.255 2.191 3.575 1.00 0.00 N ATOM 553 CA THR A 36 -0.965 0.814 3.951 1.00 0.00 C ATOM 554 C THR A 36 -0.906 -0.088 2.722 1.00 0.00 C ATOM 555 O THR A 36 -1.512 0.210 1.692 1.00 0.00 O ATOM 556 CB THR A 36 -2.021 0.295 4.930 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.336 1.282 5.896 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.589 -0.953 5.670 1.00 0.00 C ATOM 0 H THR A 36 -2.038 2.296 2.930 1.00 0.00 H new ATOM 0 HA THR A 36 0.010 0.797 4.437 1.00 0.00 H new ATOM 0 HB THR A 36 -2.889 0.051 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.014 0.933 6.512 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.383 -1.268 6.347 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.386 -1.749 4.954 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.686 -0.742 6.243 1.00 0.00 H new ATOM 566 N CYS A 37 -0.173 -1.190 2.838 1.00 0.00 N ATOM 567 CA CYS A 37 -0.034 -2.135 1.736 1.00 0.00 C ATOM 568 C CYS A 37 -1.286 -2.994 1.593 1.00 0.00 C ATOM 569 O CYS A 37 -1.839 -3.474 2.583 1.00 0.00 O ATOM 570 CB CYS A 37 1.188 -3.029 1.958 1.00 0.00 C ATOM 571 SG CYS A 37 1.603 -4.086 0.534 1.00 0.00 S ATOM 0 H CYS A 37 0.334 -1.451 3.684 1.00 0.00 H new ATOM 0 HA CYS A 37 0.100 -1.566 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.047 -2.400 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.009 -3.662 2.827 1.00 0.00 H new ATOM 576 N SER A 38 -1.728 -3.185 0.353 1.00 0.00 N ATOM 577 CA SER A 38 -2.915 -3.987 0.079 1.00 0.00 C ATOM 578 C SER A 38 -2.636 -5.023 -1.005 1.00 0.00 C ATOM 579 O SER A 38 -2.012 -4.718 -2.023 1.00 0.00 O ATOM 580 CB SER A 38 -4.077 -3.088 -0.346 1.00 0.00 C ATOM 581 OG SER A 38 -4.681 -2.468 0.777 1.00 0.00 O ATOM 0 H SER A 38 -1.282 -2.795 -0.477 1.00 0.00 H new ATOM 0 HA SER A 38 -3.186 -4.512 0.995 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.717 -2.325 -1.036 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.820 -3.678 -0.883 1.00 0.00 H new ATOM 0 HG SER A 38 -5.420 -1.898 0.478 1.00 0.00 H new ATOM 587 N ARG A 39 -3.102 -6.247 -0.782 1.00 0.00 N ATOM 588 CA ARG A 39 -2.904 -7.328 -1.742 1.00 0.00 C ATOM 589 C ARG A 39 -3.536 -6.983 -3.086 1.00 0.00 C ATOM 590 O ARG A 39 -4.580 -6.333 -3.145 1.00 0.00 O ATOM 591 CB ARG A 39 -3.500 -8.631 -1.204 1.00 0.00 C ATOM 592 CG ARG A 39 -4.927 -8.485 -0.702 1.00 0.00 C ATOM 593 CD ARG A 39 -5.063 -8.943 0.743 1.00 0.00 C ATOM 594 NE ARG A 39 -6.441 -8.848 1.219 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.029 -7.705 1.567 1.00 0.00 C ATOM 596 NH1 ARG A 39 -6.365 -6.560 1.490 1.00 0.00 N ATOM 597 NH2 ARG A 39 -8.285 -7.710 1.992 1.00 0.00 N ATOM 0 H ARG A 39 -3.619 -6.516 0.055 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.832 -7.460 -1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.476 -9.384 -1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.874 -8.999 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.237 -7.443 -0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.597 -9.068 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.719 -9.974 0.831 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.417 -8.336 1.378 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.985 -9.708 1.289 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.399 -6.552 1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.820 -5.687 1.758 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.800 -8.589 2.052 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.737 -6.835 2.259 1.00 0.00 H new ATOM 611 N ARG A 40 -2.894 -7.420 -4.164 1.00 0.00 N ATOM 612 CA ARG A 40 -3.391 -7.157 -5.509 1.00 0.00 C ATOM 613 C ARG A 40 -4.342 -8.258 -5.966 1.00 0.00 C ATOM 614 O ARG A 40 -3.945 -9.413 -6.113 1.00 0.00 O ATOM 615 CB ARG A 40 -2.224 -7.035 -6.490 1.00 0.00 C ATOM 616 CG ARG A 40 -2.654 -6.689 -7.906 1.00 0.00 C ATOM 617 CD ARG A 40 -1.495 -6.139 -8.720 1.00 0.00 C ATOM 618 NE ARG A 40 -1.919 -5.076 -9.629 1.00 0.00 N ATOM 619 CZ ARG A 40 -2.540 -5.295 -10.785 1.00 0.00 C ATOM 620 NH1 ARG A 40 -2.812 -6.533 -11.178 1.00 0.00 N ATOM 621 NH2 ARG A 40 -2.893 -4.272 -11.552 1.00 0.00 N ATOM 0 H ARG A 40 -2.028 -7.958 -4.132 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.941 -6.216 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.536 -6.269 -6.131 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.674 -7.976 -6.506 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.053 -7.578 -8.394 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.459 -5.954 -7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.729 -5.755 -8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.040 -6.946 -9.294 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.728 -4.110 -9.362 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.545 -7.324 -10.592 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.288 -6.693 -12.066 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.688 -3.318 -11.255 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.369 -4.440 -12.438 1.00 0.00 H new