USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: B 1 LYS NZ :NH3+ 164:sc= 2.44 (180deg=1.72) USER MOD Set 1.2: B 3 SER OG : rot -12:sc= 0.18 USER MOD Set 2.1: A 13 SER OG : rot -64:sc= 2.24 USER MOD Set 2.2: A 15 THR OG1 : rot 83:sc= 1.38 USER MOD Single : A 1 PCA N :NH3+ 180:sc=-0.00581 (180deg=-0.00581) USER MOD Single : A 4 GLN : amide:sc= 0.0991 K(o=0.099,f=-0.63) USER MOD Single : A 5 THR OG1 : rot 66:sc= 0.675 USER MOD Single : A 9 THR OG1 : rot -72:sc= -4.41! USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 83:sc= 1.25 USER MOD Single : B 1 LYS N :NH3+ 179:sc= -2.01 (180deg=-2.08) USER MOD Single : B 11 TYR OH : rot 171:sc= -1.06 USER MOD Single : B 14 THR OG1 : rot 75:sc= 1.24 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 93:sc= 1.24 USER MOD Single : B 22 SER OG : rot 87:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -5.405 -4.197 11.905 1.00 0.00 N ATOM 2 CA LYS B 1 -5.879 -2.874 12.288 1.00 0.00 C ATOM 3 C LYS B 1 -6.603 -2.202 11.124 1.00 0.00 C ATOM 4 O LYS B 1 -6.273 -2.439 9.960 1.00 0.00 O ATOM 5 CB LYS B 1 -4.710 -1.996 12.763 1.00 0.00 C ATOM 6 CG LYS B 1 -3.747 -1.579 11.656 1.00 0.00 C ATOM 7 CD LYS B 1 -2.734 -2.671 11.340 1.00 0.00 C ATOM 8 CE LYS B 1 -2.547 -2.838 9.841 1.00 0.00 C ATOM 9 NZ LYS B 1 -3.773 -3.368 9.187 1.00 0.00 N ATOM 0 H1 LYS B 1 -4.901 -4.630 12.705 1.00 0.00 H new ATOM 0 H2 LYS B 1 -6.215 -4.794 11.643 1.00 0.00 H new ATOM 0 H3 LYS B 1 -4.760 -4.113 11.094 1.00 0.00 H new ATOM 0 HA LYS B 1 -6.583 -2.993 13.112 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -5.113 -1.100 13.235 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -4.153 -2.536 13.528 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -4.312 -1.337 10.756 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -3.221 -0.672 11.955 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -1.778 -2.427 11.802 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -3.066 -3.614 11.774 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -2.285 -1.877 9.398 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -1.713 -3.514 9.652 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -3.712 -3.216 8.160 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -3.858 -4.386 9.382 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -4.608 -2.873 9.561 1.00 0.00 H new ATOM 23 N GLU B 2 -7.581 -1.363 11.450 1.00 0.00 N ATOM 24 CA GLU B 2 -8.357 -0.653 10.440 1.00 0.00 C ATOM 25 C GLU B 2 -7.449 0.187 9.550 1.00 0.00 C ATOM 26 O GLU B 2 -6.630 0.969 10.038 1.00 0.00 O ATOM 27 CB GLU B 2 -9.410 0.238 11.101 1.00 0.00 C ATOM 28 CG GLU B 2 -10.326 0.935 10.105 1.00 0.00 C ATOM 29 CD GLU B 2 -11.182 -0.038 9.315 1.00 0.00 C ATOM 30 OE1 GLU B 2 -11.119 -1.255 9.585 1.00 0.00 O ATOM 31 OE2 GLU B 2 -11.903 0.409 8.401 1.00 0.00 O ATOM 0 H GLU B 2 -7.856 -1.158 12.411 1.00 0.00 H new ATOM 0 HA GLU B 2 -8.861 -1.395 9.820 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -10.014 -0.367 11.777 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -8.908 0.990 11.709 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -10.973 1.631 10.639 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -9.723 1.525 9.415 1.00 0.00 H new ATOM 38 N SER B 3 -7.590 0.005 8.247 1.00 0.00 N ATOM 39 CA SER B 3 -6.790 0.727 7.272 1.00 0.00 C ATOM 40 C SER B 3 -7.502 0.744 5.922 1.00 0.00 C ATOM 41 O SER B 3 -8.683 0.416 5.836 1.00 0.00 O ATOM 42 CB SER B 3 -5.413 0.073 7.142 1.00 0.00 C ATOM 43 OG SER B 3 -4.708 0.098 8.372 1.00 0.00 O ATOM 0 H SER B 3 -8.260 -0.645 7.837 1.00 0.00 H new ATOM 0 HA SER B 3 -6.658 1.755 7.608 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.529 -0.958 6.809 1.00 0.00 H new ATOM 0 HB3 SER B 3 -4.833 0.592 6.378 1.00 0.00 H new ATOM 0 HG SER B 3 -5.163 0.699 8.998 1.00 0.00 H new ATOM 49 N VAL B 4 -6.789 1.123 4.871 1.00 0.00 N ATOM 50 CA VAL B 4 -7.373 1.173 3.538 1.00 0.00 C ATOM 51 C VAL B 4 -7.376 -0.225 2.923 1.00 0.00 C ATOM 52 O VAL B 4 -6.615 -1.091 3.349 1.00 0.00 O ATOM 53 CB VAL B 4 -6.610 2.148 2.612 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.531 2.693 1.529 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.992 3.289 3.410 1.00 0.00 C ATOM 0 H VAL B 4 -5.808 1.400 4.915 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.395 1.538 3.637 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.803 1.593 2.133 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.974 3.377 0.888 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.917 1.868 0.930 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.362 3.225 1.992 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.461 3.960 2.734 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.778 3.840 3.925 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.293 2.884 4.142 1.00 0.00 H new ATOM 65 N ARG B 5 -8.238 -0.450 1.939 1.00 0.00 N ATOM 66 CA ARG B 5 -8.326 -1.755 1.293 1.00 0.00 C ATOM 67 C ARG B 5 -7.978 -1.657 -0.189 1.00 0.00 C ATOM 68 O ARG B 5 -8.830 -1.344 -1.020 1.00 0.00 O ATOM 69 CB ARG B 5 -9.727 -2.359 1.467 1.00 0.00 C ATOM 70 CG ARG B 5 -9.936 -3.066 2.803 1.00 0.00 C ATOM 71 CD ARG B 5 -10.208 -2.078 3.925 1.00 0.00 C ATOM 72 NE ARG B 5 -10.031 -2.673 5.250 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.528 -2.145 6.370 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.274 -1.050 6.314 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.277 -2.709 7.543 1.00 0.00 N ATOM 0 H ARG B 5 -8.883 0.250 1.572 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.602 -2.411 1.775 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.468 -1.566 1.367 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.908 -3.069 0.660 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.771 -3.761 2.720 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.052 -3.657 3.044 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.540 -1.223 3.822 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.226 -1.700 3.833 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.498 -3.540 5.321 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.468 -0.611 5.414 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.654 -0.647 7.171 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.702 -3.550 7.592 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.659 -2.302 8.397 1.00 0.00 H new ATOM 89 N LEU B 6 -6.714 -1.905 -0.504 1.00 0.00 N ATOM 90 CA LEU B 6 -6.232 -1.863 -1.878 1.00 0.00 C ATOM 91 C LEU B 6 -5.896 -3.277 -2.345 1.00 0.00 C ATOM 92 O LEU B 6 -5.095 -3.968 -1.716 1.00 0.00 O ATOM 93 CB LEU B 6 -4.986 -0.975 -1.998 1.00 0.00 C ATOM 94 CG LEU B 6 -5.181 0.527 -1.742 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.539 1.004 -2.236 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.998 0.846 -0.267 1.00 0.00 C ATOM 0 H LEU B 6 -5.997 -2.140 0.182 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.018 -1.441 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.236 -1.345 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.575 -1.099 -3.000 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.419 1.064 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.644 2.071 -2.039 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.620 0.823 -3.308 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.327 0.460 -1.715 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.140 1.915 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.730 0.290 0.319 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.993 0.562 0.045 1.00 0.00 H new ATOM 108 N CYS B 7 -6.492 -3.700 -3.449 1.00 0.00 N ATOM 109 CA CYS B 7 -6.263 -5.044 -3.966 1.00 0.00 C ATOM 110 C CYS B 7 -5.273 -5.064 -5.130 1.00 0.00 C ATOM 111 O CYS B 7 -5.545 -4.508 -6.194 1.00 0.00 O ATOM 112 CB CYS B 7 -7.588 -5.667 -4.403 1.00 0.00 C ATOM 113 SG CYS B 7 -8.640 -6.181 -3.011 1.00 0.00 S ATOM 0 H CYS B 7 -7.136 -3.136 -4.004 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.824 -5.628 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.134 -4.949 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.383 -6.533 -5.033 1.00 0.00 H new ATOM 118 N GLY B 8 -4.122 -5.703 -4.901 1.00 0.00 N ATOM 119 CA GLY B 8 -3.086 -5.845 -5.921 1.00 0.00 C ATOM 120 C GLY B 8 -2.720 -4.560 -6.629 1.00 0.00 C ATOM 121 O GLY B 8 -1.975 -3.746 -6.093 1.00 0.00 O ATOM 0 H GLY B 8 -3.885 -6.133 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.190 -6.256 -5.456 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.421 -6.570 -6.662 1.00 0.00 H new ATOM 125 N LEU B 9 -3.254 -4.384 -7.835 1.00 0.00 N ATOM 126 CA LEU B 9 -2.977 -3.205 -8.651 1.00 0.00 C ATOM 127 C LEU B 9 -3.257 -1.919 -7.880 1.00 0.00 C ATOM 128 O LEU B 9 -2.501 -0.953 -7.979 1.00 0.00 O ATOM 129 CB LEU B 9 -3.808 -3.245 -9.935 1.00 0.00 C ATOM 130 CG LEU B 9 -3.333 -2.311 -11.052 1.00 0.00 C ATOM 131 CD1 LEU B 9 -1.924 -2.675 -11.498 1.00 0.00 C ATOM 132 CD2 LEU B 9 -4.293 -2.361 -12.230 1.00 0.00 C ATOM 0 H LEU B 9 -3.889 -5.052 -8.273 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.918 -3.216 -8.911 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.810 -4.267 -10.315 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.840 -2.994 -9.688 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.315 -1.294 -10.661 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -1.607 -1.998 -12.292 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.241 -2.588 -10.653 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.913 -3.700 -11.869 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -3.941 -1.692 -13.015 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -4.342 -3.379 -12.616 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -5.285 -2.048 -11.904 1.00 0.00 H new ATOM 144 N GLU B 10 -4.336 -1.919 -7.105 1.00 0.00 N ATOM 145 CA GLU B 10 -4.701 -0.755 -6.308 1.00 0.00 C ATOM 146 C GLU B 10 -3.635 -0.501 -5.248 1.00 0.00 C ATOM 147 O GLU B 10 -3.249 0.639 -4.990 1.00 0.00 O ATOM 148 CB GLU B 10 -6.065 -0.963 -5.642 1.00 0.00 C ATOM 149 CG GLU B 10 -7.153 -1.433 -6.596 1.00 0.00 C ATOM 150 CD GLU B 10 -7.169 -0.645 -7.889 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.475 0.563 -7.850 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.847 -1.226 -8.945 1.00 0.00 O ATOM 0 H GLU B 10 -4.972 -2.711 -7.012 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.768 0.112 -6.966 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.959 -1.693 -4.840 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.380 -0.027 -5.181 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.004 -2.489 -6.820 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.123 -1.344 -6.108 1.00 0.00 H new ATOM 159 N TYR B 11 -3.151 -1.585 -4.655 1.00 0.00 N ATOM 160 CA TYR B 11 -2.121 -1.515 -3.627 1.00 0.00 C ATOM 161 C TYR B 11 -0.822 -1.006 -4.232 1.00 0.00 C ATOM 162 O TYR B 11 -0.244 -0.029 -3.760 1.00 0.00 O ATOM 163 CB TYR B 11 -1.917 -2.904 -3.002 1.00 0.00 C ATOM 164 CG TYR B 11 -0.751 -2.997 -2.039 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.923 -2.744 -0.685 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.519 -3.345 -2.484 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.138 -2.832 0.196 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.583 -3.436 -1.609 1.00 0.00 C ATOM 169 CZ TYR B 11 1.387 -3.178 -0.271 1.00 0.00 C ATOM 170 OH TYR B 11 2.445 -3.262 0.602 1.00 0.00 O ATOM 0 H TYR B 11 -3.460 -2.533 -4.872 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.435 -0.823 -2.846 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.829 -3.189 -2.477 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.770 -3.630 -3.802 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.901 -2.474 -0.314 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.676 -3.548 -3.533 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.011 -2.630 1.246 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.563 -3.708 -1.972 1.00 0.00 H new ATOM 0 HH TYR B 11 3.217 -3.655 0.144 1.00 0.00 H new ATOM 180 N ILE B 12 -0.394 -1.669 -5.298 1.00 0.00 N ATOM 181 CA ILE B 12 0.833 -1.322 -6.002 1.00 0.00 C ATOM 182 C ILE B 12 0.830 0.145 -6.422 1.00 0.00 C ATOM 183 O ILE B 12 1.803 0.865 -6.196 1.00 0.00 O ATOM 184 CB ILE B 12 1.008 -2.212 -7.252 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.109 -3.683 -6.852 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.236 -1.796 -8.048 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.854 -4.631 -8.003 1.00 0.00 C ATOM 0 H ILE B 12 -0.889 -2.465 -5.700 1.00 0.00 H new ATOM 0 HA ILE B 12 1.665 -1.489 -5.318 1.00 0.00 H new ATOM 0 HB ILE B 12 0.130 -2.081 -7.885 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.102 -3.875 -6.444 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.393 -3.887 -6.056 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.337 -2.438 -8.923 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.128 -0.760 -8.369 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.124 -1.892 -7.423 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.941 -5.660 -7.653 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.149 -4.465 -8.396 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.586 -4.453 -8.790 1.00 0.00 H new ATOM 199 N ARG B 13 -0.281 0.579 -7.007 1.00 0.00 N ATOM 200 CA ARG B 13 -0.431 1.953 -7.475 1.00 0.00 C ATOM 201 C ARG B 13 -0.269 2.952 -6.333 1.00 0.00 C ATOM 202 O ARG B 13 0.413 3.966 -6.478 1.00 0.00 O ATOM 203 CB ARG B 13 -1.800 2.132 -8.127 1.00 0.00 C ATOM 204 CG ARG B 13 -1.864 3.278 -9.122 1.00 0.00 C ATOM 205 CD ARG B 13 -3.249 3.392 -9.739 1.00 0.00 C ATOM 206 NE ARG B 13 -3.739 2.101 -10.226 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.837 1.494 -9.766 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.569 2.056 -8.812 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.206 0.323 -10.264 1.00 0.00 N ATOM 0 H ARG B 13 -1.099 -0.008 -7.170 1.00 0.00 H new ATOM 0 HA ARG B 13 0.353 2.146 -8.207 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.073 1.207 -8.635 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.543 2.299 -7.348 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.607 4.212 -8.622 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.124 3.123 -9.908 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.944 3.788 -8.999 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.221 4.104 -10.564 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.209 1.636 -10.963 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.295 2.959 -8.424 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.406 1.585 -8.467 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.652 -0.116 -10.999 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.044 -0.140 -9.912 1.00 0.00 H new ATOM 223 N THR B 14 -0.897 2.662 -5.204 1.00 0.00 N ATOM 224 CA THR B 14 -0.820 3.541 -4.047 1.00 0.00 C ATOM 225 C THR B 14 0.593 3.550 -3.460 1.00 0.00 C ATOM 226 O THR B 14 1.102 4.598 -3.055 1.00 0.00 O ATOM 227 CB THR B 14 -1.835 3.120 -2.966 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.121 2.911 -3.567 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.951 4.180 -1.880 1.00 0.00 C ATOM 0 H THR B 14 -1.465 1.826 -5.064 1.00 0.00 H new ATOM 0 HA THR B 14 -1.065 4.549 -4.382 1.00 0.00 H new ATOM 0 HB THR B 14 -1.482 2.195 -2.510 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.118 2.065 -4.061 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.674 3.856 -1.131 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.979 4.325 -1.408 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.283 5.119 -2.322 1.00 0.00 H new ATOM 237 N VAL B 15 1.231 2.383 -3.445 1.00 0.00 N ATOM 238 CA VAL B 15 2.582 2.255 -2.911 1.00 0.00 C ATOM 239 C VAL B 15 3.579 3.061 -3.739 1.00 0.00 C ATOM 240 O VAL B 15 4.243 3.956 -3.217 1.00 0.00 O ATOM 241 CB VAL B 15 3.033 0.777 -2.857 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.510 0.665 -2.507 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.197 0.004 -1.852 1.00 0.00 C ATOM 0 H VAL B 15 0.833 1.512 -3.797 1.00 0.00 H new ATOM 0 HA VAL B 15 2.560 2.650 -1.895 1.00 0.00 H new ATOM 0 HB VAL B 15 2.885 0.346 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.798 -0.386 -2.476 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.103 1.182 -3.262 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.688 1.119 -1.532 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.527 -1.034 -1.826 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.315 0.447 -0.863 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.148 0.044 -2.144 1.00 0.00 H new ATOM 253 N ILE B 16 3.652 2.768 -5.037 1.00 0.00 N ATOM 254 CA ILE B 16 4.588 3.458 -5.923 1.00 0.00 C ATOM 255 C ILE B 16 4.351 4.967 -5.923 1.00 0.00 C ATOM 256 O ILE B 16 5.295 5.747 -6.057 1.00 0.00 O ATOM 257 CB ILE B 16 4.525 2.920 -7.373 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.120 3.085 -7.961 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.958 1.460 -7.409 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.992 2.600 -9.390 1.00 0.00 C ATOM 0 H ILE B 16 3.077 2.061 -5.496 1.00 0.00 H new ATOM 0 HA ILE B 16 5.584 3.257 -5.529 1.00 0.00 H new ATOM 0 HB ILE B 16 5.211 3.503 -7.987 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.410 2.541 -7.338 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.840 4.138 -7.918 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.910 1.091 -8.434 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.980 1.374 -7.040 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.294 0.868 -6.779 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.969 2.750 -9.735 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.676 3.161 -10.027 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.239 1.539 -9.438 1.00 0.00 H new ATOM 272 N TYR B 17 3.096 5.372 -5.750 1.00 0.00 N ATOM 273 CA TYR B 17 2.748 6.785 -5.718 1.00 0.00 C ATOM 274 C TYR B 17 3.423 7.466 -4.533 1.00 0.00 C ATOM 275 O TYR B 17 4.100 8.484 -4.691 1.00 0.00 O ATOM 276 CB TYR B 17 1.230 6.963 -5.635 1.00 0.00 C ATOM 277 CG TYR B 17 0.777 8.402 -5.755 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.719 9.030 -6.993 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.409 9.132 -4.631 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.308 10.344 -7.108 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.004 10.446 -4.738 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.053 11.047 -5.978 1.00 0.00 C ATOM 283 OH TYR B 17 -0.463 12.356 -6.089 1.00 0.00 O ATOM 0 H TYR B 17 2.305 4.740 -5.630 1.00 0.00 H new ATOM 0 HA TYR B 17 3.101 7.249 -6.639 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.761 6.377 -6.425 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.877 6.559 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.000 8.482 -7.880 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.447 8.664 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.270 10.818 -8.078 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.287 11.000 -3.855 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.683 12.706 -5.201 1.00 0.00 H new ATOM 293 N ILE B 18 3.252 6.887 -3.350 1.00 0.00 N ATOM 294 CA ILE B 18 3.845 7.433 -2.137 1.00 0.00 C ATOM 295 C ILE B 18 5.364 7.350 -2.202 1.00 0.00 C ATOM 296 O ILE B 18 6.064 8.330 -1.938 1.00 0.00 O ATOM 297 CB ILE B 18 3.359 6.682 -0.878 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.843 6.804 -0.733 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.056 7.214 0.369 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.278 5.937 0.369 1.00 0.00 C ATOM 0 H ILE B 18 2.706 6.038 -3.206 1.00 0.00 H new ATOM 0 HA ILE B 18 3.531 8.475 -2.068 1.00 0.00 H new ATOM 0 HB ILE B 18 3.613 5.628 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.586 7.845 -0.535 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.371 6.533 -1.678 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.699 6.672 1.245 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.133 7.076 0.271 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.835 8.275 0.485 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.197 6.070 0.419 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.505 4.891 0.162 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.723 6.223 1.322 1.00 0.00 H new ATOM 312 N CYS B 19 5.860 6.179 -2.580 1.00 0.00 N ATOM 313 CA CYS B 19 7.293 5.934 -2.676 1.00 0.00 C ATOM 314 C CYS B 19 7.980 6.950 -3.583 1.00 0.00 C ATOM 315 O CYS B 19 9.119 7.345 -3.331 1.00 0.00 O ATOM 316 CB CYS B 19 7.553 4.514 -3.179 1.00 0.00 C ATOM 317 SG CYS B 19 6.924 3.209 -2.073 1.00 0.00 S ATOM 0 H CYS B 19 5.283 5.375 -2.828 1.00 0.00 H new ATOM 0 HA CYS B 19 7.716 6.044 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.093 4.397 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.626 4.377 -3.312 1.00 0.00 H new ATOM 322 N ALA B 20 7.291 7.376 -4.634 1.00 0.00 N ATOM 323 CA ALA B 20 7.851 8.350 -5.554 1.00 0.00 C ATOM 324 C ALA B 20 7.697 9.766 -5.013 1.00 0.00 C ATOM 325 O ALA B 20 8.677 10.494 -4.894 1.00 0.00 O ATOM 326 CB ALA B 20 7.201 8.237 -6.924 1.00 0.00 C ATOM 0 H ALA B 20 6.349 7.063 -4.867 1.00 0.00 H new ATOM 0 HA ALA B 20 8.915 8.136 -5.656 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.637 8.977 -7.596 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.370 7.238 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.129 8.415 -6.834 1.00 0.00 H new ATOM 332 N SER B 21 6.470 10.135 -4.656 1.00 0.00 N ATOM 333 CA SER B 21 6.172 11.475 -4.146 1.00 0.00 C ATOM 334 C SER B 21 7.080 11.873 -2.979 1.00 0.00 C ATOM 335 O SER B 21 7.457 13.038 -2.853 1.00 0.00 O ATOM 336 CB SER B 21 4.707 11.555 -3.716 1.00 0.00 C ATOM 337 OG SER B 21 3.848 11.147 -4.769 1.00 0.00 O ATOM 0 H SER B 21 5.658 9.520 -4.710 1.00 0.00 H new ATOM 0 HA SER B 21 6.361 12.178 -4.957 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.545 10.923 -2.843 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.466 12.576 -3.419 1.00 0.00 H new ATOM 0 HG SER B 21 3.656 10.190 -4.683 1.00 0.00 H new ATOM 343 N SER B 22 7.453 10.903 -2.152 1.00 0.00 N ATOM 344 CA SER B 22 8.308 11.164 -0.996 1.00 0.00 C ATOM 345 C SER B 22 9.740 11.530 -1.404 1.00 0.00 C ATOM 346 O SER B 22 10.544 11.927 -0.563 1.00 0.00 O ATOM 347 CB SER B 22 8.324 9.943 -0.075 1.00 0.00 C ATOM 348 OG SER B 22 7.004 9.543 0.259 1.00 0.00 O ATOM 0 H SER B 22 7.177 9.927 -2.259 1.00 0.00 H new ATOM 0 HA SER B 22 7.891 12.021 -0.468 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.845 9.120 -0.565 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.879 10.175 0.834 1.00 0.00 H new ATOM 0 HG SER B 22 6.665 8.929 -0.426 1.00 0.00 H new ATOM 354 N ARG B 23 10.061 11.397 -2.687 1.00 0.00 N ATOM 355 CA ARG B 23 11.400 11.724 -3.163 1.00 0.00 C ATOM 356 C ARG B 23 11.350 12.801 -4.241 1.00 0.00 C ATOM 357 O ARG B 23 12.378 13.189 -4.792 1.00 0.00 O ATOM 358 CB ARG B 23 12.107 10.467 -3.684 1.00 0.00 C ATOM 359 CG ARG B 23 11.752 10.081 -5.112 1.00 0.00 C ATOM 360 CD ARG B 23 12.156 8.644 -5.407 1.00 0.00 C ATOM 361 NE ARG B 23 11.611 7.711 -4.417 1.00 0.00 N ATOM 362 CZ ARG B 23 12.299 6.713 -3.859 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.564 6.489 -4.208 1.00 0.00 N ATOM 364 NH2 ARG B 23 11.716 5.940 -2.948 1.00 0.00 N ATOM 0 H ARG B 23 9.420 11.069 -3.409 1.00 0.00 H new ATOM 0 HA ARG B 23 11.972 12.118 -2.323 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.184 10.621 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.865 9.632 -3.026 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.680 10.200 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.252 10.753 -5.809 1.00 0.00 H new ATOM 0 HD2 ARG B 23 11.806 8.365 -6.401 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.243 8.567 -5.419 1.00 0.00 H new ATOM 0 HE ARG B 23 10.638 7.833 -4.135 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.013 7.082 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG B 23 14.084 5.724 -3.777 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.747 6.111 -2.679 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.237 5.176 -2.518 1.00 0.00 H new ATOM 378 N TRP B 24 10.149 13.281 -4.535 1.00 0.00 N ATOM 379 CA TRP B 24 9.972 14.316 -5.545 1.00 0.00 C ATOM 380 C TRP B 24 9.519 15.619 -4.896 1.00 0.00 C ATOM 381 O TRP B 24 9.987 16.698 -5.252 1.00 0.00 O ATOM 382 CB TRP B 24 8.955 13.881 -6.607 1.00 0.00 C ATOM 383 CG TRP B 24 9.357 12.660 -7.389 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.571 11.583 -7.670 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.631 12.390 -7.993 1.00 0.00 C ATOM 386 NE1 TRP B 24 9.272 10.661 -8.408 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.538 11.133 -8.620 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.839 13.085 -8.066 1.00 0.00 C ATOM 389 CZ2 TRP B 24 11.604 10.560 -9.307 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.897 12.516 -8.747 1.00 0.00 C ATOM 391 CH2 TRP B 24 12.774 11.265 -9.360 1.00 0.00 C ATOM 0 H TRP B 24 9.285 12.971 -4.090 1.00 0.00 H new ATOM 0 HA TRP B 24 10.933 14.476 -6.034 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.999 13.687 -6.120 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.797 14.706 -7.301 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.543 11.470 -7.357 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.908 9.769 -8.743 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.945 14.052 -7.597 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 11.510 9.594 -9.781 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 13.836 13.046 -8.807 1.00 0.00 H new ATOM 0 HH2 TRP B 24 13.620 10.848 -9.886 1.00 0.00 H new HETATM 402 N NH2 B 25 8.605 15.517 -3.941 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.221 -13.333 3.964 1.00 0.00 N HETATM 407 CA PCA A 1 -0.819 -13.407 4.360 1.00 0.00 C HETATM 408 CB PCA A 1 -0.413 -14.821 3.964 1.00 0.00 C HETATM 409 CG PCA A 1 -1.653 -15.480 3.384 1.00 0.00 C HETATM 410 CD PCA A 1 -2.749 -14.434 3.440 1.00 0.00 C HETATM 411 OE PCA A 1 -3.906 -14.597 3.064 1.00 0.00 O HETATM 412 C PCA A 1 0.021 -12.355 3.649 1.00 0.00 C HETATM 413 O PCA A 1 0.896 -11.732 4.246 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.763 -14.064 4.468 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.667 -13.209 5.421 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.394 -14.802 3.232 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.047 -15.376 4.828 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.478 -15.807 2.359 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -1.929 -16.365 3.958 1.00 0.00 H new ATOM 420 N ASP A 2 -0.258 -12.169 2.370 1.00 0.00 N ATOM 421 CA ASP A 2 0.458 -11.190 1.563 1.00 0.00 C ATOM 422 C ASP A 2 -0.026 -9.781 1.902 1.00 0.00 C ATOM 423 O ASP A 2 -1.171 -9.603 2.311 1.00 0.00 O ATOM 424 CB ASP A 2 0.290 -11.508 0.070 1.00 0.00 C ATOM 425 CG ASP A 2 0.316 -10.281 -0.820 1.00 0.00 C ATOM 426 OD1 ASP A 2 1.373 -9.629 -0.930 1.00 0.00 O ATOM 427 OD2 ASP A 2 -0.733 -9.960 -1.404 1.00 0.00 O ATOM 0 H ASP A 2 -0.978 -12.685 1.864 1.00 0.00 H new ATOM 0 HA ASP A 2 1.523 -11.240 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.084 -12.188 -0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.654 -12.033 -0.077 1.00 0.00 H new ATOM 432 N LEU A 3 0.850 -8.792 1.743 1.00 0.00 N ATOM 433 CA LEU A 3 0.519 -7.403 2.058 1.00 0.00 C ATOM 434 C LEU A 3 -0.703 -6.925 1.284 1.00 0.00 C ATOM 435 O LEU A 3 -1.594 -6.293 1.849 1.00 0.00 O ATOM 436 CB LEU A 3 1.713 -6.492 1.771 1.00 0.00 C ATOM 437 CG LEU A 3 2.448 -5.989 3.015 1.00 0.00 C ATOM 438 CD1 LEU A 3 3.791 -5.390 2.637 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.602 -4.964 3.757 1.00 0.00 C ATOM 0 H LEU A 3 1.800 -8.927 1.396 1.00 0.00 H new ATOM 0 HA LEU A 3 0.280 -7.356 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.421 -7.031 1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.367 -5.632 1.198 1.00 0.00 H new ATOM 0 HG LEU A 3 2.622 -6.838 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.298 -5.038 3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.403 -6.148 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.637 -4.553 1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.141 -4.617 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.397 -4.118 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.661 -5.422 4.063 1.00 0.00 H new ATOM 451 N GLN A 4 -0.749 -7.235 -0.002 1.00 0.00 N ATOM 452 CA GLN A 4 -1.878 -6.839 -0.837 1.00 0.00 C ATOM 453 C GLN A 4 -3.101 -7.652 -0.441 1.00 0.00 C ATOM 454 O GLN A 4 -4.194 -7.118 -0.251 1.00 0.00 O ATOM 455 CB GLN A 4 -1.562 -7.068 -2.317 1.00 0.00 C ATOM 456 CG GLN A 4 -0.143 -6.692 -2.705 1.00 0.00 C ATOM 457 CD GLN A 4 0.339 -7.441 -3.928 1.00 0.00 C ATOM 458 OE1 GLN A 4 0.184 -6.975 -5.057 1.00 0.00 O ATOM 459 NE2 GLN A 4 0.918 -8.611 -3.712 1.00 0.00 N ATOM 0 H GLN A 4 -0.022 -7.757 -0.491 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.074 -5.777 -0.688 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.728 -8.118 -2.556 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.260 -6.489 -2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.094 -5.620 -2.896 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.526 -6.898 -1.869 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.026 -8.959 -2.759 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.257 -9.165 -4.498 1.00 0.00 H new ATOM 468 N THR A 5 -2.881 -8.949 -0.303 1.00 0.00 N ATOM 469 CA THR A 5 -3.912 -9.895 0.081 1.00 0.00 C ATOM 470 C THR A 5 -4.583 -9.493 1.397 1.00 0.00 C ATOM 471 O THR A 5 -5.813 -9.432 1.486 1.00 0.00 O ATOM 472 CB THR A 5 -3.305 -11.310 0.208 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.752 -11.709 -1.054 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.350 -12.324 0.649 1.00 0.00 C ATOM 0 H THR A 5 -1.969 -9.379 -0.457 1.00 0.00 H new ATOM 0 HA THR A 5 -4.676 -9.893 -0.697 1.00 0.00 H new ATOM 0 HB THR A 5 -2.522 -11.278 0.966 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.988 -11.135 -1.273 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.890 -13.309 0.729 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.753 -12.032 1.619 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.156 -12.358 -0.084 1.00 0.00 H new ATOM 482 N LEU A 6 -3.778 -9.191 2.410 1.00 0.00 N ATOM 483 CA LEU A 6 -4.313 -8.802 3.705 1.00 0.00 C ATOM 484 C LEU A 6 -4.786 -7.359 3.701 1.00 0.00 C ATOM 485 O LEU A 6 -5.468 -6.937 4.619 1.00 0.00 O ATOM 486 CB LEU A 6 -3.294 -9.005 4.823 1.00 0.00 C ATOM 487 CG LEU A 6 -3.490 -10.261 5.678 1.00 0.00 C ATOM 488 CD1 LEU A 6 -2.463 -10.303 6.796 1.00 0.00 C ATOM 489 CD2 LEU A 6 -4.895 -10.311 6.259 1.00 0.00 C ATOM 0 H LEU A 6 -2.759 -9.208 2.358 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.168 -9.451 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.298 -9.040 4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.321 -8.134 5.478 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.353 -11.131 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.614 -11.201 7.395 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.460 -10.317 6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.576 -9.422 7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.008 -11.212 6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.062 -9.434 6.884 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.624 -10.323 5.448 1.00 0.00 H new ATOM 501 N CYS A 7 -4.424 -6.591 2.684 1.00 0.00 N ATOM 502 CA CYS A 7 -4.874 -5.209 2.619 1.00 0.00 C ATOM 503 C CYS A 7 -6.355 -5.179 2.255 1.00 0.00 C ATOM 504 O CYS A 7 -7.085 -4.275 2.650 1.00 0.00 O ATOM 505 CB CYS A 7 -4.058 -4.383 1.619 1.00 0.00 C ATOM 506 SG CYS A 7 -4.604 -2.645 1.503 1.00 0.00 S ATOM 0 H CYS A 7 -3.833 -6.892 1.909 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.725 -4.756 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.008 -4.408 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.128 -4.845 0.634 1.00 0.00 H new ATOM 511 N CYS A 8 -6.795 -6.189 1.515 1.00 0.00 N ATOM 512 CA CYS A 8 -8.193 -6.290 1.118 1.00 0.00 C ATOM 513 C CYS A 8 -9.021 -6.904 2.244 1.00 0.00 C ATOM 514 O CYS A 8 -10.232 -6.709 2.319 1.00 0.00 O ATOM 515 CB CYS A 8 -8.328 -7.135 -0.150 1.00 0.00 C ATOM 516 SG CYS A 8 -7.298 -6.567 -1.537 1.00 0.00 S ATOM 0 H CYS A 8 -6.204 -6.949 1.178 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.566 -5.287 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.065 -8.167 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.372 -7.135 -0.464 1.00 0.00 H new ATOM 521 N THR A 9 -8.352 -7.642 3.121 1.00 0.00 N ATOM 522 CA THR A 9 -9.012 -8.289 4.244 1.00 0.00 C ATOM 523 C THR A 9 -8.876 -7.442 5.507 1.00 0.00 C ATOM 524 O THR A 9 -9.841 -6.829 5.962 1.00 0.00 O ATOM 525 CB THR A 9 -8.411 -9.682 4.490 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.065 -9.712 4.004 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.215 -10.762 3.790 1.00 0.00 C ATOM 0 H THR A 9 -7.347 -7.807 3.074 1.00 0.00 H new ATOM 0 HA THR A 9 -10.069 -8.395 4.000 1.00 0.00 H new ATOM 0 HB THR A 9 -8.433 -9.876 5.562 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.071 -9.714 3.024 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.764 -11.735 3.984 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.238 -10.755 4.166 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.222 -10.573 2.717 1.00 0.00 H new ATOM 535 N ASP A 10 -7.666 -7.404 6.055 1.00 0.00 N ATOM 536 CA ASP A 10 -7.383 -6.623 7.255 1.00 0.00 C ATOM 537 C ASP A 10 -7.331 -5.142 6.898 1.00 0.00 C ATOM 538 O ASP A 10 -8.097 -4.330 7.415 1.00 0.00 O ATOM 539 CB ASP A 10 -6.049 -7.066 7.871 1.00 0.00 C ATOM 540 CG ASP A 10 -5.579 -6.161 8.998 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.407 -5.751 9.835 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.370 -5.853 9.044 1.00 0.00 O ATOM 0 H ASP A 10 -6.860 -7.908 5.685 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.175 -6.788 7.986 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.151 -8.083 8.249 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.287 -7.091 7.092 1.00 0.00 H new ATOM 547 N GLY A 11 -6.445 -4.810 5.972 1.00 0.00 N ATOM 548 CA GLY A 11 -6.292 -3.441 5.537 1.00 0.00 C ATOM 549 C GLY A 11 -4.858 -2.975 5.639 1.00 0.00 C ATOM 550 O GLY A 11 -4.152 -3.334 6.575 1.00 0.00 O ATOM 0 H GLY A 11 -5.823 -5.474 5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.632 -3.348 4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.928 -2.795 6.142 1.00 0.00 H new ATOM 554 N CYS A 12 -4.415 -2.189 4.677 1.00 0.00 N ATOM 555 CA CYS A 12 -3.056 -1.678 4.695 1.00 0.00 C ATOM 556 C CYS A 12 -3.082 -0.159 4.830 1.00 0.00 C ATOM 557 O CYS A 12 -3.855 0.526 4.155 1.00 0.00 O ATOM 558 CB CYS A 12 -2.282 -2.125 3.446 1.00 0.00 C ATOM 559 SG CYS A 12 -2.947 -1.522 1.855 1.00 0.00 S ATOM 0 H CYS A 12 -4.972 -1.891 3.876 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.531 -2.091 5.557 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.249 -1.789 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.262 -3.215 3.422 1.00 0.00 H new ATOM 564 N SER A 13 -2.280 0.363 5.743 1.00 0.00 N ATOM 565 CA SER A 13 -2.228 1.793 5.976 1.00 0.00 C ATOM 566 C SER A 13 -1.033 2.395 5.255 1.00 0.00 C ATOM 567 O SER A 13 -0.243 1.673 4.648 1.00 0.00 O ATOM 568 CB SER A 13 -2.148 2.086 7.479 1.00 0.00 C ATOM 569 OG SER A 13 -0.922 1.635 8.033 1.00 0.00 O ATOM 0 H SER A 13 -1.656 -0.185 6.335 1.00 0.00 H new ATOM 0 HA SER A 13 -3.139 2.246 5.584 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.252 3.158 7.648 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.980 1.601 7.990 1.00 0.00 H new ATOM 0 HG SER A 13 -0.872 0.659 7.965 1.00 0.00 H new ATOM 575 N MET A 14 -0.899 3.714 5.334 1.00 0.00 N ATOM 576 CA MET A 14 0.207 4.411 4.690 1.00 0.00 C ATOM 577 C MET A 14 1.533 3.868 5.191 1.00 0.00 C ATOM 578 O MET A 14 2.500 3.763 4.442 1.00 0.00 O ATOM 579 CB MET A 14 0.125 5.908 4.975 1.00 0.00 C ATOM 580 CG MET A 14 0.959 6.757 4.029 1.00 0.00 C ATOM 581 SD MET A 14 0.804 8.522 4.362 1.00 0.00 S ATOM 582 CE MET A 14 1.992 9.190 3.199 1.00 0.00 C ATOM 0 H MET A 14 -1.544 4.322 5.838 1.00 0.00 H new ATOM 0 HA MET A 14 0.139 4.248 3.614 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.916 6.225 4.911 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.452 6.092 5.998 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.006 6.466 4.113 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.654 6.557 3.002 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.013 10.276 3.284 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.982 8.790 3.419 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.705 8.911 2.185 1.00 0.00 H new ATOM 592 N THR A 15 1.548 3.523 6.462 1.00 0.00 N ATOM 593 CA THR A 15 2.726 2.974 7.116 1.00 0.00 C ATOM 594 C THR A 15 3.203 1.697 6.422 1.00 0.00 C ATOM 595 O THR A 15 4.382 1.569 6.081 1.00 0.00 O ATOM 596 CB THR A 15 2.414 2.668 8.589 1.00 0.00 C ATOM 597 OG1 THR A 15 1.139 3.233 8.931 1.00 0.00 O ATOM 598 CG2 THR A 15 3.490 3.235 9.503 1.00 0.00 C ATOM 0 H THR A 15 0.740 3.615 7.077 1.00 0.00 H new ATOM 0 HA THR A 15 3.520 3.718 7.053 1.00 0.00 H new ATOM 0 HB THR A 15 2.389 1.587 8.723 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.425 2.619 8.658 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.245 3.005 10.540 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.453 2.791 9.250 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.544 4.316 9.375 1.00 0.00 H new ATOM 606 N ASP A 16 2.272 0.772 6.193 1.00 0.00 N ATOM 607 CA ASP A 16 2.582 -0.499 5.541 1.00 0.00 C ATOM 608 C ASP A 16 3.152 -0.260 4.149 1.00 0.00 C ATOM 609 O ASP A 16 4.079 -0.940 3.719 1.00 0.00 O ATOM 610 CB ASP A 16 1.328 -1.378 5.429 1.00 0.00 C ATOM 611 CG ASP A 16 0.581 -1.530 6.742 1.00 0.00 C ATOM 612 OD1 ASP A 16 -0.224 -0.632 7.076 1.00 0.00 O ATOM 613 OD2 ASP A 16 0.782 -2.544 7.433 1.00 0.00 O ATOM 0 H ASP A 16 1.291 0.881 6.451 1.00 0.00 H new ATOM 0 HA ASP A 16 3.323 -1.013 6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.657 -0.948 4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.616 -2.365 5.067 1.00 0.00 H new ATOM 618 N LEU A 17 2.598 0.727 3.456 1.00 0.00 N ATOM 619 CA LEU A 17 3.044 1.060 2.107 1.00 0.00 C ATOM 620 C LEU A 17 4.406 1.742 2.142 1.00 0.00 C ATOM 621 O LEU A 17 5.273 1.457 1.317 1.00 0.00 O ATOM 622 CB LEU A 17 2.036 1.981 1.415 1.00 0.00 C ATOM 623 CG LEU A 17 0.578 1.808 1.841 1.00 0.00 C ATOM 624 CD1 LEU A 17 -0.280 2.889 1.220 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.053 0.436 1.458 1.00 0.00 C ATOM 0 H LEU A 17 1.839 1.312 3.805 1.00 0.00 H new ATOM 0 HA LEU A 17 3.124 0.129 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.329 3.014 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.103 1.819 0.339 1.00 0.00 H new ATOM 0 HG LEU A 17 0.531 1.896 2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.316 2.755 1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.073 3.867 1.547 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.216 2.825 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.986 0.343 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.116 0.311 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.651 -0.332 1.948 1.00 0.00 H new ATOM 637 N SER A 18 4.591 2.635 3.112 1.00 0.00 N ATOM 638 CA SER A 18 5.846 3.366 3.261 1.00 0.00 C ATOM 639 C SER A 18 7.000 2.406 3.529 1.00 0.00 C ATOM 640 O SER A 18 8.160 2.723 3.262 1.00 0.00 O ATOM 641 CB SER A 18 5.737 4.388 4.394 1.00 0.00 C ATOM 642 OG SER A 18 4.666 5.289 4.166 1.00 0.00 O ATOM 0 H SER A 18 3.884 2.870 3.809 1.00 0.00 H new ATOM 0 HA SER A 18 6.045 3.895 2.329 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.586 3.871 5.341 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.671 4.943 4.479 1.00 0.00 H new ATOM 0 HG SER A 18 3.826 4.879 4.460 1.00 0.00 H new ATOM 648 N ALA A 19 6.674 1.227 4.052 1.00 0.00 N ATOM 649 CA ALA A 19 7.678 0.211 4.329 1.00 0.00 C ATOM 650 C ALA A 19 8.315 -0.273 3.028 1.00 0.00 C ATOM 651 O ALA A 19 9.436 -0.777 3.025 1.00 0.00 O ATOM 652 CB ALA A 19 7.062 -0.954 5.089 1.00 0.00 C ATOM 0 H ALA A 19 5.721 0.954 4.292 1.00 0.00 H new ATOM 0 HA ALA A 19 8.456 0.652 4.952 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.827 -1.704 5.288 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.651 -0.596 6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.265 -1.398 4.492 1.00 0.00 H new ATOM 658 N LEU A 20 7.593 -0.103 1.922 1.00 0.00 N ATOM 659 CA LEU A 20 8.092 -0.509 0.613 1.00 0.00 C ATOM 660 C LEU A 20 8.696 0.691 -0.106 1.00 0.00 C ATOM 661 O LEU A 20 9.170 0.586 -1.237 1.00 0.00 O ATOM 662 CB LEU A 20 6.966 -1.110 -0.236 1.00 0.00 C ATOM 663 CG LEU A 20 6.550 -2.537 0.130 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.686 -2.548 1.380 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.815 -3.190 -1.031 1.00 0.00 C ATOM 0 H LEU A 20 6.662 0.313 1.908 1.00 0.00 H new ATOM 0 HA LEU A 20 8.860 -1.269 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.091 -0.464 -0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.277 -1.098 -1.281 1.00 0.00 H new ATOM 0 HG LEU A 20 7.453 -3.111 0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.404 -3.574 1.618 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.246 -2.123 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.788 -1.956 1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.526 -4.204 -0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.923 -2.611 -1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.469 -3.224 -1.903 1.00 0.00 H new ATOM 677 N CYS A 21 8.678 1.828 0.568 1.00 0.00 N ATOM 678 CA CYS A 21 9.202 3.065 0.012 1.00 0.00 C ATOM 679 C CYS A 21 10.635 3.310 0.466 1.00 0.00 C ATOM 680 O CYS A 21 11.411 3.980 -0.221 1.00 0.00 O ATOM 681 CB CYS A 21 8.304 4.232 0.422 1.00 0.00 C ATOM 682 SG CYS A 21 6.634 4.155 -0.297 1.00 0.00 S ATOM 0 H CYS A 21 8.302 1.921 1.512 1.00 0.00 H new ATOM 0 HA CYS A 21 9.210 2.981 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.222 4.252 1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.777 5.167 0.121 1.00 0.00 H new HETATM 687 N NH2 A 22 10.988 2.769 1.625 1.00 0.00 N TER 690 NH2 A 22