USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 MET CE :methyl 167:sc= -0.0185 (180deg=-0.219) USER MOD Single : A 1 MET N :NH3+ 135:sc= 0.0958 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.556 X(o=-0.56,f=-0.056) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 83:sc= 0.308 USER MOD Single : A 19 SER OG : rot 98:sc= 1.33 USER MOD Single : A 20 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.2) USER MOD Single : A 22 SER OG : rot 170:sc=-0.00256 USER MOD Single : A 23 SER OG : rot 76:sc= 1.24 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000532) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.896 13.479 -4.361 1.00 0.00 N1+ ATOM 2 CA MET A 1 10.959 12.454 -4.244 1.00 0.00 C ATOM 3 C MET A 1 10.407 11.204 -3.563 1.00 0.00 C ATOM 4 O MET A 1 9.387 11.270 -2.885 1.00 0.00 O ATOM 5 CB MET A 1 12.220 12.990 -3.537 1.00 0.00 C ATOM 6 CG MET A 1 12.050 13.497 -2.095 1.00 0.00 C ATOM 7 SD MET A 1 11.727 12.257 -0.798 1.00 0.00 S ATOM 8 CE MET A 1 13.239 11.256 -0.880 1.00 0.00 C ATOM 0 H1 MET A 1 10.275 14.406 -4.080 1.00 0.00 H new ATOM 0 H2 MET A 1 9.565 13.525 -5.346 1.00 0.00 H new ATOM 0 H3 MET A 1 9.101 13.227 -3.740 1.00 0.00 H new ATOM 0 HA MET A 1 11.278 12.185 -5.251 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.968 12.197 -3.531 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.624 13.805 -4.137 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.954 14.042 -1.822 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.230 14.215 -2.086 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.295 10.609 -0.005 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.222 10.645 -1.783 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.109 11.912 -0.902 1.00 0.00 H new ATOM 20 N ARG A 2 11.044 10.042 -3.731 1.00 0.00 N ATOM 21 CA ARG A 2 10.543 8.753 -3.222 1.00 0.00 C ATOM 22 C ARG A 2 10.735 8.588 -1.712 1.00 0.00 C ATOM 23 O ARG A 2 11.816 8.226 -1.238 1.00 0.00 O ATOM 24 CB ARG A 2 11.174 7.629 -4.050 1.00 0.00 C ATOM 25 CG ARG A 2 10.736 6.214 -3.630 1.00 0.00 C ATOM 26 CD ARG A 2 11.096 5.170 -4.695 1.00 0.00 C ATOM 27 NE ARG A 2 10.301 5.359 -5.912 1.00 0.00 N ATOM 28 CZ ARG A 2 10.368 4.682 -7.038 1.00 0.00 C ATOM 29 NH1 ARG A 2 11.210 3.712 -7.231 1.00 0.00 N ATOM 30 NH2 ARG A 2 9.562 5.006 -8.002 1.00 0.00 N ATOM 0 H ARG A 2 11.931 9.964 -4.228 1.00 0.00 H new ATOM 0 HA ARG A 2 9.461 8.712 -3.346 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.920 7.779 -5.099 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.259 7.700 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.213 5.950 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.660 6.202 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.157 5.243 -4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.927 4.169 -4.299 1.00 0.00 H new ATOM 0 HE ARG A 2 9.610 6.109 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.859 3.445 -6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 2 11.222 3.217 -8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.897 5.769 -7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.593 4.497 -8.886 1.00 0.00 H new ATOM 44 N LYS A 3 9.650 8.781 -0.958 1.00 0.00 N ATOM 45 CA LYS A 3 9.595 8.600 0.513 1.00 0.00 C ATOM 46 C LYS A 3 9.580 7.137 0.973 1.00 0.00 C ATOM 47 O LYS A 3 9.645 6.859 2.169 1.00 0.00 O ATOM 48 CB LYS A 3 8.400 9.380 1.095 1.00 0.00 C ATOM 49 CG LYS A 3 7.021 8.777 0.767 1.00 0.00 C ATOM 50 CD LYS A 3 5.857 9.615 1.318 1.00 0.00 C ATOM 51 CE LYS A 3 5.792 9.553 2.850 1.00 0.00 C ATOM 52 NZ LYS A 3 4.616 10.278 3.379 1.00 0.00 N1+ ATOM 0 H LYS A 3 8.757 9.075 -1.354 1.00 0.00 H new ATOM 0 HA LYS A 3 10.528 9.006 0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.510 9.433 2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.433 10.403 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.917 8.687 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.963 7.769 1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.971 10.651 1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.918 9.254 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.752 8.512 3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.702 9.981 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.607 10.214 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.667 11.277 3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.746 9.854 2.998 1.00 0.00 H new ATOM 66 N HIS A 4 9.471 6.208 0.031 1.00 0.00 N ATOM 67 CA HIS A 4 9.324 4.766 0.266 1.00 0.00 C ATOM 68 C HIS A 4 10.663 4.077 0.581 1.00 0.00 C ATOM 69 O HIS A 4 11.738 4.658 0.388 1.00 0.00 O ATOM 70 CB HIS A 4 8.616 4.145 -0.948 1.00 0.00 C ATOM 71 CG HIS A 4 7.386 4.901 -1.398 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.118 5.316 -2.707 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.425 5.407 -0.573 1.00 0.00 C ATOM 74 CE1 HIS A 4 5.982 6.039 -2.635 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.549 6.108 -1.366 1.00 0.00 N ATOM 0 H HIS A 4 9.482 6.443 -0.962 1.00 0.00 H new ATOM 0 HA HIS A 4 8.715 4.611 1.157 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.321 4.092 -1.778 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.332 3.121 -0.705 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.364 5.281 0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.490 6.498 -3.480 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.713 6.597 -1.046 1.00 0.00 H new ATOM 83 N LEU A 5 10.594 2.845 1.094 1.00 0.00 N ATOM 84 CA LEU A 5 11.740 2.004 1.477 1.00 0.00 C ATOM 85 C LEU A 5 11.330 0.514 1.506 1.00 0.00 C ATOM 86 O LEU A 5 10.528 0.092 0.675 1.00 0.00 O ATOM 87 CB LEU A 5 12.371 2.537 2.791 1.00 0.00 C ATOM 88 CG LEU A 5 11.483 2.489 4.055 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.325 2.180 5.291 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.769 3.819 4.307 1.00 0.00 C ATOM 0 H LEU A 5 9.700 2.383 1.262 1.00 0.00 H new ATOM 0 HA LEU A 5 12.529 2.065 0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.278 1.965 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.675 3.571 2.628 1.00 0.00 H new ATOM 0 HG LEU A 5 10.744 1.707 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.682 2.150 6.171 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.814 1.214 5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.081 2.955 5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.157 3.739 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.508 4.609 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.133 4.058 3.454 1.00 0.00 H new ATOM 102 N GLY A 6 11.847 -0.281 2.446 1.00 0.00 N ATOM 103 CA GLY A 6 11.529 -1.692 2.650 1.00 0.00 C ATOM 104 C GLY A 6 11.683 -1.942 4.141 1.00 0.00 C ATOM 105 O GLY A 6 12.805 -1.997 4.646 1.00 0.00 O ATOM 0 H GLY A 6 12.533 0.062 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.515 -1.916 2.319 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.200 -2.331 2.075 1.00 0.00 H new ATOM 109 N GLY A 7 10.562 -1.916 4.860 1.00 0.00 N ATOM 110 CA GLY A 7 10.551 -1.675 6.300 1.00 0.00 C ATOM 111 C GLY A 7 9.140 -1.387 6.825 1.00 0.00 C ATOM 112 O GLY A 7 8.157 -1.889 6.274 1.00 0.00 O ATOM 0 H GLY A 7 9.635 -2.062 4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.959 -2.544 6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.203 -0.832 6.531 1.00 0.00 H new ATOM 116 N CYS A 8 9.023 -0.496 7.812 1.00 0.00 N ATOM 117 CA CYS A 8 7.766 0.071 8.319 1.00 0.00 C ATOM 118 C CYS A 8 6.879 0.768 7.272 1.00 0.00 C ATOM 119 O CYS A 8 5.676 0.910 7.492 1.00 0.00 O ATOM 120 CB CYS A 8 8.086 1.041 9.463 1.00 0.00 C ATOM 121 SG CYS A 8 8.199 0.120 11.019 1.00 0.00 S ATOM 0 H CYS A 8 9.839 -0.132 8.304 1.00 0.00 H new ATOM 0 HA CYS A 8 7.173 -0.779 8.658 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.025 1.558 9.264 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.311 1.804 9.535 1.00 0.00 H new ATOM 0 HG CYS A 8 8.473 0.940 11.990 1.00 0.00 H new ATOM 127 N TRP A 9 7.431 1.153 6.119 1.00 0.00 N ATOM 128 CA TRP A 9 6.655 1.610 4.963 1.00 0.00 C ATOM 129 C TRP A 9 5.621 0.585 4.467 1.00 0.00 C ATOM 130 O TRP A 9 4.498 0.947 4.118 1.00 0.00 O ATOM 131 CB TRP A 9 7.627 2.068 3.865 1.00 0.00 C ATOM 132 CG TRP A 9 7.196 1.853 2.448 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.606 0.822 1.678 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.078 2.456 1.725 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.938 0.839 0.471 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.950 1.801 0.461 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.130 3.457 2.033 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.961 2.154 -0.465 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.110 3.794 1.122 1.00 0.00 C ATOM 140 CH2 TRP A 9 4.028 3.151 -0.126 1.00 0.00 C ATOM 0 H TRP A 9 8.438 1.156 5.960 1.00 0.00 H new ATOM 0 HA TRP A 9 6.044 2.458 5.273 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.819 3.132 4.004 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.575 1.551 4.014 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.348 0.091 1.965 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.148 0.220 -0.312 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.188 3.971 2.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.915 1.667 -1.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.386 4.551 1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.249 3.422 -0.824 1.00 0.00 H new ATOM 151 N LEU A 10 5.952 -0.711 4.530 1.00 0.00 N ATOM 152 CA LEU A 10 5.050 -1.786 4.107 1.00 0.00 C ATOM 153 C LEU A 10 3.764 -1.835 4.944 1.00 0.00 C ATOM 154 O LEU A 10 2.750 -2.311 4.444 1.00 0.00 O ATOM 155 CB LEU A 10 5.778 -3.142 4.152 1.00 0.00 C ATOM 156 CG LEU A 10 7.026 -3.225 3.255 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.745 -4.554 3.476 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.693 -3.094 1.766 1.00 0.00 C ATOM 0 H LEU A 10 6.853 -1.042 4.876 1.00 0.00 H new ATOM 0 HA LEU A 10 4.752 -1.573 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.071 -3.349 5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.080 -3.925 3.856 1.00 0.00 H new ATOM 0 HG LEU A 10 7.665 -2.388 3.536 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.626 -4.602 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.049 -4.634 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.073 -5.376 3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.610 -3.160 1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.017 -3.897 1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.214 -2.132 1.583 1.00 0.00 H new ATOM 170 N ALA A 11 3.755 -1.276 6.159 1.00 0.00 N ATOM 171 CA ALA A 11 2.560 -1.184 6.995 1.00 0.00 C ATOM 172 C ALA A 11 1.437 -0.326 6.367 1.00 0.00 C ATOM 173 O ALA A 11 0.263 -0.551 6.664 1.00 0.00 O ATOM 174 CB ALA A 11 2.980 -0.646 8.370 1.00 0.00 C ATOM 0 H ALA A 11 4.586 -0.872 6.591 1.00 0.00 H new ATOM 0 HA ALA A 11 2.128 -2.180 7.093 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.104 -0.568 9.013 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.702 -1.326 8.822 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.433 0.339 8.253 1.00 0.00 H new ATOM 180 N ILE A 12 1.770 0.616 5.472 1.00 0.00 N ATOM 181 CA ILE A 12 0.796 1.401 4.692 1.00 0.00 C ATOM 182 C ILE A 12 0.250 0.595 3.495 1.00 0.00 C ATOM 183 O ILE A 12 -0.947 0.639 3.203 1.00 0.00 O ATOM 184 CB ILE A 12 1.430 2.748 4.250 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.820 3.628 5.467 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.447 3.553 3.378 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.280 3.469 5.912 1.00 0.00 C ATOM 0 H ILE A 12 2.739 0.859 5.265 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.060 1.626 5.328 1.00 0.00 H new ATOM 0 HB ILE A 12 2.326 2.497 3.683 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.639 4.674 5.219 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.167 3.381 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.911 4.493 3.079 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.192 2.976 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.459 3.761 3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.472 4.117 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.464 2.432 6.194 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.943 3.745 5.092 1.00 0.00 H new ATOM 199 N VAL A 13 1.120 -0.187 2.839 1.00 0.00 N ATOM 200 CA VAL A 13 0.782 -1.052 1.695 1.00 0.00 C ATOM 201 C VAL A 13 -0.063 -2.265 2.084 1.00 0.00 C ATOM 202 O VAL A 13 -1.077 -2.548 1.456 1.00 0.00 O ATOM 203 CB VAL A 13 2.039 -1.501 0.913 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.663 -2.052 -0.470 1.00 0.00 C ATOM 205 CG2 VAL A 13 3.052 -0.367 0.702 1.00 0.00 C ATOM 0 H VAL A 13 2.106 -0.238 3.095 1.00 0.00 H new ATOM 0 HA VAL A 13 0.171 -0.432 1.039 1.00 0.00 H new ATOM 0 HB VAL A 13 2.498 -2.275 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.566 -2.360 -0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.001 -2.910 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.154 -1.278 -1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.911 -0.745 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.583 0.440 0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.382 0.011 1.670 1.00 0.00 H new ATOM 215 N CYS A 14 0.316 -2.954 3.162 1.00 0.00 N ATOM 216 CA CYS A 14 -0.381 -4.121 3.706 1.00 0.00 C ATOM 217 C CYS A 14 -1.864 -3.860 3.950 1.00 0.00 C ATOM 218 O CYS A 14 -2.738 -4.553 3.440 1.00 0.00 O ATOM 219 CB CYS A 14 0.295 -4.506 5.022 1.00 0.00 C ATOM 220 SG CYS A 14 1.886 -5.306 4.700 1.00 0.00 S ATOM 0 H CYS A 14 1.147 -2.706 3.699 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.320 -4.927 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.445 -3.618 5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.350 -5.179 5.587 1.00 0.00 H new ATOM 0 HG CYS A 14 2.796 -4.399 4.503 1.00 0.00 H new ATOM 226 N VAL A 15 -2.162 -2.804 4.698 1.00 0.00 N ATOM 227 CA VAL A 15 -3.540 -2.471 5.046 1.00 0.00 C ATOM 228 C VAL A 15 -4.386 -2.067 3.852 1.00 0.00 C ATOM 229 O VAL A 15 -5.561 -2.425 3.817 1.00 0.00 O ATOM 230 CB VAL A 15 -3.532 -1.450 6.174 1.00 0.00 C ATOM 231 CG1 VAL A 15 -2.968 -0.096 5.754 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.938 -1.208 6.729 1.00 0.00 C ATOM 0 H VAL A 15 -1.466 -2.161 5.077 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.038 -3.371 5.406 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.886 -1.886 6.936 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.990 0.587 6.603 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.940 -0.220 5.415 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.571 0.314 4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.890 -0.473 7.533 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.584 -0.835 5.934 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.342 -2.143 7.116 1.00 0.00 H new ATOM 242 N LEU A 16 -3.802 -1.429 2.835 1.00 0.00 N ATOM 243 CA LEU A 16 -4.470 -1.205 1.554 1.00 0.00 C ATOM 244 C LEU A 16 -4.763 -2.561 0.886 1.00 0.00 C ATOM 245 O LEU A 16 -5.887 -2.818 0.454 1.00 0.00 O ATOM 246 CB LEU A 16 -3.563 -0.282 0.702 1.00 0.00 C ATOM 247 CG LEU A 16 -3.743 -0.332 -0.828 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.109 0.194 -1.259 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.670 0.520 -1.504 1.00 0.00 C ATOM 0 H LEU A 16 -2.854 -1.054 2.878 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.433 -0.710 1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.726 0.745 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.525 -0.527 0.928 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.658 -1.377 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.193 0.141 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.892 -0.412 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.218 1.230 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.802 0.481 -2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.758 1.552 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.683 0.136 -1.245 1.00 0.00 H new ATOM 261 N LEU A 17 -3.771 -3.460 0.867 1.00 0.00 N ATOM 262 CA LEU A 17 -3.841 -4.708 0.095 1.00 0.00 C ATOM 263 C LEU A 17 -4.799 -5.749 0.696 1.00 0.00 C ATOM 264 O LEU A 17 -5.296 -6.603 -0.043 1.00 0.00 O ATOM 265 CB LEU A 17 -2.426 -5.194 -0.288 1.00 0.00 C ATOM 266 CG LEU A 17 -1.723 -6.185 0.652 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.053 -7.650 0.354 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.202 -6.040 0.527 1.00 0.00 C ATOM 0 H LEU A 17 -2.900 -3.344 1.384 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.327 -4.505 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.487 -5.655 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.787 -4.316 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.082 -5.940 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.522 -8.293 1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.126 -7.809 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.746 -7.892 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.287 -6.747 1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.100 -6.245 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.090 -5.025 0.795 1.00 0.00 H new ATOM 280 N PHE A 18 -5.143 -5.628 1.989 1.00 0.00 N ATOM 281 CA PHE A 18 -6.279 -6.345 2.579 1.00 0.00 C ATOM 282 C PHE A 18 -7.614 -5.591 2.635 1.00 0.00 C ATOM 283 O PHE A 18 -8.670 -6.185 2.434 1.00 0.00 O ATOM 284 CB PHE A 18 -5.941 -7.069 3.883 1.00 0.00 C ATOM 285 CG PHE A 18 -5.299 -6.262 4.987 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.123 -5.431 5.759 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.954 -6.446 5.348 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.638 -4.865 6.950 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.455 -5.854 6.523 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.305 -5.085 7.339 1.00 0.00 C ATOM 0 H PHE A 18 -4.643 -5.033 2.649 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.470 -7.119 1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.862 -7.501 4.275 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.276 -7.899 3.644 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.133 -5.225 5.437 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.304 -7.041 4.724 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.288 -4.262 7.566 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.420 -5.990 6.798 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.934 -4.665 8.262 1.00 0.00 H new ATOM 300 N SER A 19 -7.594 -4.269 2.829 1.00 0.00 N ATOM 301 CA SER A 19 -8.807 -3.426 2.827 1.00 0.00 C ATOM 302 C SER A 19 -9.657 -3.603 1.565 1.00 0.00 C ATOM 303 O SER A 19 -10.887 -3.634 1.619 1.00 0.00 O ATOM 304 CB SER A 19 -8.417 -1.949 2.914 1.00 0.00 C ATOM 305 OG SER A 19 -8.005 -1.598 4.218 1.00 0.00 O ATOM 0 H SER A 19 -6.734 -3.745 2.993 1.00 0.00 H new ATOM 0 HA SER A 19 -9.394 -3.740 3.690 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.612 -1.742 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.265 -1.330 2.620 1.00 0.00 H new ATOM 0 HG SER A 19 -7.026 -1.611 4.266 1.00 0.00 H new ATOM 311 N GLN A 20 -8.997 -3.745 0.417 1.00 0.00 N ATOM 312 CA GLN A 20 -9.643 -3.881 -0.896 1.00 0.00 C ATOM 313 C GLN A 20 -10.247 -5.290 -1.063 1.00 0.00 C ATOM 314 O GLN A 20 -11.406 -5.447 -1.444 1.00 0.00 O ATOM 315 CB GLN A 20 -8.615 -3.542 -1.988 1.00 0.00 C ATOM 316 CG GLN A 20 -7.952 -2.149 -1.825 1.00 0.00 C ATOM 317 CD GLN A 20 -8.592 -0.948 -2.518 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.178 -1.005 -3.591 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.446 0.224 -1.939 1.00 0.00 N ATOM 0 H GLN A 20 -7.978 -3.770 0.368 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.476 -3.183 -0.983 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.837 -4.305 -1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.106 -3.587 -2.960 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.904 -1.928 -0.759 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.925 -2.228 -2.181 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.961 0.294 -1.044 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.818 1.063 -2.384 1.00 0.00 H new ATOM 328 N LEU A 21 -9.488 -6.314 -0.662 1.00 0.00 N ATOM 329 CA LEU A 21 -9.928 -7.710 -0.467 1.00 0.00 C ATOM 330 C LEU A 21 -11.135 -7.857 0.484 1.00 0.00 C ATOM 331 O LEU A 21 -11.939 -8.775 0.328 1.00 0.00 O ATOM 332 CB LEU A 21 -8.685 -8.532 -0.039 1.00 0.00 C ATOM 333 CG LEU A 21 -8.893 -9.715 0.935 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.706 -10.675 0.830 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.958 -9.270 2.403 1.00 0.00 C ATOM 0 H LEU A 21 -8.497 -6.191 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.320 -8.105 -1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.217 -8.923 -0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.973 -7.845 0.418 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.838 -10.180 0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.851 -11.509 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.632 -11.052 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.788 -10.148 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.105 -10.141 3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.026 -8.774 2.675 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.789 -8.578 2.537 1.00 0.00 H new ATOM 347 N SER A 22 -11.272 -6.967 1.468 1.00 0.00 N ATOM 348 CA SER A 22 -12.352 -6.997 2.458 1.00 0.00 C ATOM 349 C SER A 22 -13.657 -6.412 1.906 1.00 0.00 C ATOM 350 O SER A 22 -14.739 -6.954 2.133 1.00 0.00 O ATOM 351 CB SER A 22 -11.899 -6.211 3.691 1.00 0.00 C ATOM 352 OG SER A 22 -12.977 -5.972 4.566 1.00 0.00 O ATOM 0 H SER A 22 -10.624 -6.191 1.603 1.00 0.00 H new ATOM 0 HA SER A 22 -12.558 -8.035 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.119 -6.766 4.213 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.462 -5.262 3.380 1.00 0.00 H new ATOM 0 HG SER A 22 -12.638 -5.614 5.413 1.00 0.00 H new ATOM 358 N SER A 23 -13.562 -5.319 1.140 1.00 0.00 N ATOM 359 CA SER A 23 -14.687 -4.416 0.839 1.00 0.00 C ATOM 360 C SER A 23 -15.826 -5.031 -0.007 1.00 0.00 C ATOM 361 O SER A 23 -16.889 -4.429 -0.169 1.00 0.00 O ATOM 362 CB SER A 23 -14.118 -3.149 0.190 1.00 0.00 C ATOM 363 OG SER A 23 -15.012 -2.067 0.339 1.00 0.00 O ATOM 0 H SER A 23 -12.687 -5.029 0.703 1.00 0.00 H new ATOM 0 HA SER A 23 -15.178 -4.189 1.785 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.159 -2.900 0.645 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.931 -3.329 -0.869 1.00 0.00 H new ATOM 0 HG SER A 23 -14.965 -1.728 1.257 1.00 0.00 H new ATOM 369 N VAL A 24 -15.633 -6.249 -0.523 1.00 0.00 N ATOM 370 CA VAL A 24 -16.612 -7.056 -1.252 1.00 0.00 C ATOM 371 C VAL A 24 -17.487 -7.928 -0.347 1.00 0.00 C ATOM 372 O VAL A 24 -18.653 -8.176 -0.667 1.00 0.00 O ATOM 373 CB VAL A 24 -15.839 -7.973 -2.208 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.203 -7.162 -3.338 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.736 -8.831 -1.566 1.00 0.00 C ATOM 0 H VAL A 24 -14.735 -6.725 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.282 -6.370 -1.771 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.600 -8.663 -2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.659 -7.831 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.982 -6.646 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.513 -6.430 -2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.256 -9.439 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.994 -8.182 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.175 -9.481 -0.809 1.00 0.00 H new ATOM 385 N LYS A 25 -16.943 -8.391 0.782 1.00 0.00 N ATOM 386 CA LYS A 25 -17.671 -9.137 1.818 1.00 0.00 C ATOM 387 C LYS A 25 -18.101 -8.265 3.003 1.00 0.00 C ATOM 388 O LYS A 25 -18.898 -8.698 3.839 1.00 0.00 O ATOM 389 CB LYS A 25 -16.868 -10.381 2.250 1.00 0.00 C ATOM 390 CG LYS A 25 -15.576 -10.106 3.046 1.00 0.00 C ATOM 391 CD LYS A 25 -15.000 -11.423 3.586 1.00 0.00 C ATOM 392 CE LYS A 25 -13.837 -11.186 4.553 1.00 0.00 C ATOM 393 NZ LYS A 25 -13.313 -12.465 5.086 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.958 -8.255 1.009 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.606 -9.480 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.516 -11.016 2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.608 -10.949 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.843 -9.614 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.786 -9.426 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.786 -11.981 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.660 -12.038 2.753 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.039 -10.648 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.169 -10.555 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.526 -12.273 5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.070 -12.965 5.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.975 -13.056 4.300 1.00 0.00 H new ATOM 407 N ALA A 26 -17.554 -7.058 3.076 1.00 0.00 N ATOM 408 CA ALA A 26 -17.524 -6.226 4.285 1.00 0.00 C ATOM 409 C ALA A 26 -17.259 -4.741 3.951 1.00 0.00 C ATOM 410 O ALA A 26 -17.383 -4.334 2.792 1.00 0.00 O ATOM 411 CB ALA A 26 -16.441 -6.807 5.210 1.00 0.00 C ATOM 0 H ALA A 26 -17.105 -6.613 2.276 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.494 -6.245 4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.387 -6.215 6.123 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.691 -7.838 5.460 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.477 -6.781 4.703 1.00 0.00 H new ATOM 417 N ARG A 27 -16.910 -3.920 4.952 1.00 0.00 N ATOM 418 CA ARG A 27 -16.555 -2.500 4.760 1.00 0.00 C ATOM 419 C ARG A 27 -15.189 -2.345 4.087 1.00 0.00 C ATOM 420 O ARG A 27 -15.103 -1.744 3.013 1.00 0.00 O ATOM 421 CB ARG A 27 -16.635 -1.722 6.085 1.00 0.00 C ATOM 422 CG ARG A 27 -18.018 -1.842 6.744 1.00 0.00 C ATOM 423 CD ARG A 27 -18.196 -0.858 7.904 1.00 0.00 C ATOM 424 NE ARG A 27 -17.288 -1.138 9.029 1.00 0.00 N ATOM 425 CZ ARG A 27 -16.658 -0.263 9.786 1.00 0.00 C ATOM 426 NH1 ARG A 27 -16.776 1.026 9.623 1.00 0.00 N ATOM 427 NH2 ARG A 27 -15.896 -0.693 10.745 1.00 0.00 N ATOM 0 H ARG A 27 -16.865 -4.221 5.925 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.291 -2.065 4.084 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.874 -2.095 6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.411 -0.671 5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.791 -1.663 5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.157 -2.860 7.109 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.022 0.156 7.545 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.227 -0.899 8.255 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.129 -2.122 9.247 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.376 1.394 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.268 1.666 10.234 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.792 -1.695 10.903 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.401 -0.029 11.340 1.00 0.00 H new ATOM 441 N GLY A 28 -14.138 -2.939 4.657 1.00 0.00 N ATOM 442 CA GLY A 28 -12.783 -2.928 4.094 1.00 0.00 C ATOM 443 C GLY A 28 -12.183 -1.517 4.033 1.00 0.00 C ATOM 444 O GLY A 28 -11.951 -0.878 5.062 1.00 0.00 O ATOM 0 H GLY A 28 -14.204 -3.450 5.537 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.138 -3.568 4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.807 -3.353 3.091 1.00 0.00 H new ATOM 448 N ILE A 29 -11.988 -1.029 2.803 1.00 0.00 N ATOM 449 CA ILE A 29 -11.526 0.319 2.406 1.00 0.00 C ATOM 450 C ILE A 29 -12.098 1.456 3.276 1.00 0.00 C ATOM 451 O ILE A 29 -13.302 1.497 3.556 1.00 0.00 O ATOM 452 CB ILE A 29 -11.879 0.567 0.913 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.244 -0.492 -0.019 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.463 1.972 0.434 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.877 -0.538 -1.417 1.00 0.00 C ATOM 0 H ILE A 29 -12.163 -1.612 1.984 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.447 0.336 2.558 1.00 0.00 H new ATOM 0 HB ILE A 29 -12.965 0.487 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.179 -0.285 -0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.336 -1.474 0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.732 2.093 -0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.977 2.726 1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.386 2.091 0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.382 -1.303 -2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.937 -0.776 -1.329 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.762 0.432 -1.901 1.00 0.00 H new ATOM 467 N LYS A 30 -11.247 2.426 3.633 1.00 0.00 N ATOM 468 CA LYS A 30 -11.586 3.649 4.383 1.00 0.00 C ATOM 469 C LYS A 30 -10.670 4.828 4.055 1.00 0.00 C ATOM 470 O LYS A 30 -11.138 5.974 4.258 1.00 0.00 O ATOM 471 CB LYS A 30 -11.598 3.351 5.894 1.00 0.00 C ATOM 472 CG LYS A 30 -10.236 2.927 6.467 1.00 0.00 C ATOM 473 CD LYS A 30 -10.391 2.519 7.937 1.00 0.00 C ATOM 474 CE LYS A 30 -9.058 2.212 8.622 1.00 0.00 C ATOM 475 NZ LYS A 30 -8.341 1.080 7.991 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -9.509 4.626 3.628 1.00 0.00 O ATOM 0 H LYS A 30 -10.256 2.380 3.397 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.584 3.955 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.942 4.239 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.323 2.562 6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.833 2.095 5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.524 3.748 6.382 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.894 3.320 8.478 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.034 1.641 7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.426 3.099 8.593 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.238 1.983 9.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.453 0.903 8.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.937 0.229 8.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.128 1.313 7.000 1.00 0.00 H new TER 490 LYS A 30