USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -6:sc= -8.01! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc=-0.00138 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.121 (180deg=-1.01) USER MOD Single : A 20 HIS : no HE2:sc= -13.6! C(o=-14!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= -0.559 K(o=-0.56,f=-2.6) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 163:sc= -0.0365 (180deg=-0.676) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.374 6.967 0.280 1.00 0.00 N ATOM 27 CA ILE A 3 -5.718 5.885 -0.668 1.00 0.00 C ATOM 28 C ILE A 3 -5.501 4.529 0.003 1.00 0.00 C ATOM 29 O ILE A 3 -4.539 4.323 0.711 1.00 0.00 O ATOM 30 CB ILE A 3 -4.822 5.972 -1.907 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.075 7.288 -2.645 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.128 4.803 -2.845 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.269 7.298 -3.948 1.00 0.00 C ATOM 0 HA ILE A 3 -6.762 5.993 -0.963 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.779 5.929 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.138 7.400 -2.860 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.786 8.132 -2.018 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.489 4.867 -3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.940 3.862 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.173 4.846 -3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.446 8.234 -4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.207 7.205 -3.720 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.580 6.462 -4.575 1.00 0.00 H new ATOM 45 N THR A 4 -6.379 3.597 -0.229 1.00 0.00 N ATOM 46 CA THR A 4 -6.215 2.246 0.371 1.00 0.00 C ATOM 47 C THR A 4 -6.411 1.209 -0.733 1.00 0.00 C ATOM 48 O THR A 4 -7.482 1.088 -1.291 1.00 0.00 O ATOM 49 CB THR A 4 -7.256 2.033 1.470 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.533 3.274 2.103 1.00 0.00 O ATOM 51 CG2 THR A 4 -6.716 1.039 2.499 1.00 0.00 C ATOM 0 H THR A 4 -7.208 3.713 -0.812 1.00 0.00 H new ATOM 0 HA THR A 4 -5.222 2.149 0.811 1.00 0.00 H new ATOM 0 HB THR A 4 -8.173 1.636 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.202 3.140 2.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.458 0.887 3.283 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.505 0.088 2.010 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.800 1.432 2.939 1.00 0.00 H new ATOM 59 N TYR A 5 -5.388 0.476 -1.074 1.00 0.00 N ATOM 60 CA TYR A 5 -5.544 -0.521 -2.168 1.00 0.00 C ATOM 61 C TYR A 5 -5.362 -1.935 -1.638 1.00 0.00 C ATOM 62 O TYR A 5 -4.494 -2.208 -0.838 1.00 0.00 O ATOM 63 CB TYR A 5 -4.528 -0.221 -3.272 1.00 0.00 C ATOM 64 CG TYR A 5 -3.239 -1.002 -3.101 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.171 -2.365 -3.433 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.082 -0.334 -2.682 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.959 -3.041 -3.347 1.00 0.00 C ATOM 68 CE2 TYR A 5 -0.872 -1.022 -2.583 1.00 0.00 C ATOM 69 CZ TYR A 5 -0.811 -2.376 -2.921 1.00 0.00 C ATOM 70 OH TYR A 5 0.383 -3.052 -2.850 1.00 0.00 O ATOM 0 H TYR A 5 -4.462 0.523 -0.649 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.551 -0.449 -2.578 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.968 -0.459 -4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.305 0.846 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.060 -2.888 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.126 0.716 -2.435 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.907 -4.087 -3.612 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.016 -0.508 -2.246 1.00 0.00 H new ATOM 0 HH TYR A 5 0.233 -4.002 -3.037 1.00 0.00 H new ATOM 80 N ARG A 6 -6.181 -2.841 -2.090 1.00 0.00 N ATOM 81 CA ARG A 6 -6.058 -4.241 -1.622 1.00 0.00 C ATOM 82 C ARG A 6 -5.091 -4.987 -2.526 1.00 0.00 C ATOM 83 O ARG A 6 -5.277 -5.085 -3.723 1.00 0.00 O ATOM 84 CB ARG A 6 -7.427 -4.922 -1.647 1.00 0.00 C ATOM 85 CG ARG A 6 -7.773 -5.418 -0.243 1.00 0.00 C ATOM 86 CD ARG A 6 -8.564 -6.723 -0.344 1.00 0.00 C ATOM 87 NE ARG A 6 -10.014 -6.416 -0.501 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.875 -7.385 -0.663 1.00 0.00 C ATOM 89 NH1 ARG A 6 -10.640 -8.568 -0.160 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.977 -7.170 -1.331 1.00 0.00 N ATOM 0 H ARG A 6 -6.928 -2.670 -2.763 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.681 -4.251 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.187 -4.223 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.417 -5.757 -2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.861 -5.576 0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.358 -4.666 0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.212 -7.309 -1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.404 -7.327 0.549 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.335 -5.448 -0.482 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.781 -8.739 0.362 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.316 -9.321 -0.290 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.163 -6.248 -1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.651 -7.925 -1.459 1.00 0.00 H new ATOM 104 N VAL A 7 -4.053 -5.503 -1.950 1.00 0.00 N ATOM 105 CA VAL A 7 -3.042 -6.241 -2.739 1.00 0.00 C ATOM 106 C VAL A 7 -3.579 -7.634 -3.053 1.00 0.00 C ATOM 107 O VAL A 7 -3.725 -8.456 -2.184 1.00 0.00 O ATOM 108 CB VAL A 7 -1.775 -6.342 -1.893 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.580 -6.697 -2.770 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.517 -4.989 -1.232 1.00 0.00 C ATOM 0 H VAL A 7 -3.858 -5.444 -0.950 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.823 -5.730 -3.677 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.908 -7.119 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.316 -6.766 -2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.759 -7.655 -3.258 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.442 -5.925 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.614 -5.047 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.388 -4.227 -2.001 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.364 -4.726 -0.599 1.00 0.00 H new ATOM 120 N ARG A 8 -3.881 -7.896 -4.288 1.00 0.00 N ATOM 121 CA ARG A 8 -4.420 -9.236 -4.660 1.00 0.00 C ATOM 122 C ARG A 8 -3.298 -10.088 -5.244 1.00 0.00 C ATOM 123 O ARG A 8 -2.279 -9.577 -5.655 1.00 0.00 O ATOM 124 CB ARG A 8 -5.528 -9.066 -5.701 1.00 0.00 C ATOM 125 CG ARG A 8 -6.778 -8.510 -5.019 1.00 0.00 C ATOM 126 CD ARG A 8 -7.203 -7.211 -5.707 1.00 0.00 C ATOM 127 NE ARG A 8 -8.063 -6.419 -4.784 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.211 -6.901 -4.386 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.318 -6.498 -4.948 1.00 0.00 N ATOM 130 NH2 ARG A 8 -9.251 -7.783 -3.424 1.00 0.00 N ATOM 0 H ARG A 8 -3.779 -7.240 -5.063 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.825 -9.726 -3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.200 -8.391 -6.492 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.751 -10.024 -6.171 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.586 -9.240 -5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.577 -8.326 -3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.324 -6.632 -5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.746 -7.434 -6.626 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.756 -5.501 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.287 -5.807 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.214 -6.874 -4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.386 -8.096 -2.983 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.147 -8.159 -3.114 1.00 0.00 H new ATOM 144 N LYS A 9 -3.464 -11.384 -5.278 1.00 0.00 N ATOM 145 CA LYS A 9 -2.387 -12.244 -5.844 1.00 0.00 C ATOM 146 C LYS A 9 -2.056 -11.751 -7.252 1.00 0.00 C ATOM 147 O LYS A 9 -2.926 -11.378 -8.013 1.00 0.00 O ATOM 148 CB LYS A 9 -2.851 -13.699 -5.907 1.00 0.00 C ATOM 149 CG LYS A 9 -4.122 -13.804 -6.756 1.00 0.00 C ATOM 150 CD LYS A 9 -3.772 -14.383 -8.130 1.00 0.00 C ATOM 151 CE LYS A 9 -5.040 -14.475 -8.981 1.00 0.00 C ATOM 152 NZ LYS A 9 -4.757 -13.962 -10.352 1.00 0.00 N ATOM 0 H LYS A 9 -4.290 -11.879 -4.942 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.503 -12.187 -5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.065 -14.322 -6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.043 -14.073 -4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.854 -14.440 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.579 -12.821 -6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.034 -13.752 -8.625 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.324 -15.370 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.383 -15.508 -9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.841 -13.895 -8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.619 -14.024 -10.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.449 -12.970 -10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.005 -14.533 -10.788 1.00 0.00 H new ATOM 166 N GLY A 10 -0.801 -11.719 -7.591 1.00 0.00 N ATOM 167 CA GLY A 10 -0.410 -11.221 -8.940 1.00 0.00 C ATOM 168 C GLY A 10 -0.250 -9.692 -8.900 1.00 0.00 C ATOM 169 O GLY A 10 0.277 -9.094 -9.817 1.00 0.00 O ATOM 0 H GLY A 10 -0.028 -12.015 -6.995 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.524 -11.686 -9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.166 -11.498 -9.674 1.00 0.00 H new ATOM 173 N ASP A 11 -0.698 -9.052 -7.845 1.00 0.00 N ATOM 174 CA ASP A 11 -0.565 -7.572 -7.756 1.00 0.00 C ATOM 175 C ASP A 11 0.811 -7.228 -7.197 1.00 0.00 C ATOM 176 O ASP A 11 1.325 -7.906 -6.329 1.00 0.00 O ATOM 177 CB ASP A 11 -1.639 -7.004 -6.823 1.00 0.00 C ATOM 178 CG ASP A 11 -3.019 -7.106 -7.482 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.228 -8.033 -8.248 1.00 0.00 O ATOM 180 OD2 ASP A 11 -3.848 -6.255 -7.204 1.00 0.00 O ATOM 0 H ASP A 11 -1.149 -9.495 -7.045 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.687 -7.141 -8.750 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.637 -7.550 -5.879 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.415 -5.963 -6.590 1.00 0.00 H new ATOM 185 N SER A 12 1.412 -6.179 -7.681 1.00 0.00 N ATOM 186 CA SER A 12 2.754 -5.793 -7.173 1.00 0.00 C ATOM 187 C SER A 12 2.672 -4.407 -6.540 1.00 0.00 C ATOM 188 O SER A 12 1.968 -3.548 -7.011 1.00 0.00 O ATOM 189 CB SER A 12 3.751 -5.771 -8.331 1.00 0.00 C ATOM 190 OG SER A 12 3.229 -6.532 -9.413 1.00 0.00 O ATOM 0 H SER A 12 1.031 -5.572 -8.407 1.00 0.00 H new ATOM 0 HA SER A 12 3.086 -6.515 -6.427 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.935 -4.745 -8.648 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.708 -6.182 -8.010 1.00 0.00 H new ATOM 0 HG SER A 12 3.865 -6.519 -10.159 1.00 0.00 H new ATOM 196 N LEU A 13 3.394 -4.188 -5.482 1.00 0.00 N ATOM 197 CA LEU A 13 3.381 -2.857 -4.801 1.00 0.00 C ATOM 198 C LEU A 13 3.619 -1.761 -5.838 1.00 0.00 C ATOM 199 O LEU A 13 2.811 -0.862 -5.997 1.00 0.00 O ATOM 200 CB LEU A 13 4.486 -2.851 -3.741 1.00 0.00 C ATOM 201 CG LEU A 13 3.988 -3.539 -2.456 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.878 -2.712 -1.829 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.423 -4.930 -2.762 1.00 0.00 C ATOM 0 H LEU A 13 4.004 -4.882 -5.049 1.00 0.00 H new ATOM 0 HA LEU A 13 2.420 -2.674 -4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.368 -3.366 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.785 -1.826 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 13 4.836 -3.630 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.528 -3.202 -0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.258 -1.720 -1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.051 -2.620 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.078 -5.394 -1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.587 -4.839 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.201 -5.548 -3.210 1.00 0.00 H new ATOM 215 N SER A 14 4.700 -1.834 -6.557 1.00 0.00 N ATOM 216 CA SER A 14 4.969 -0.796 -7.586 1.00 0.00 C ATOM 217 C SER A 14 3.858 -0.819 -8.651 1.00 0.00 C ATOM 218 O SER A 14 3.375 0.212 -9.088 1.00 0.00 O ATOM 219 CB SER A 14 6.316 -1.077 -8.252 1.00 0.00 C ATOM 220 OG SER A 14 7.263 -0.105 -7.828 1.00 0.00 O ATOM 0 H SER A 14 5.407 -2.565 -6.478 1.00 0.00 H new ATOM 0 HA SER A 14 4.993 0.184 -7.110 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.662 -2.077 -7.990 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.211 -1.050 -9.337 1.00 0.00 H new ATOM 0 HG SER A 14 8.128 -0.284 -8.252 1.00 0.00 H new ATOM 226 N SER A 15 3.455 -1.994 -9.076 1.00 0.00 N ATOM 227 CA SER A 15 2.384 -2.101 -10.113 1.00 0.00 C ATOM 228 C SER A 15 1.129 -1.377 -9.640 1.00 0.00 C ATOM 229 O SER A 15 0.558 -0.571 -10.346 1.00 0.00 O ATOM 230 CB SER A 15 2.056 -3.574 -10.363 1.00 0.00 C ATOM 231 OG SER A 15 1.398 -3.702 -11.616 1.00 0.00 O ATOM 0 H SER A 15 3.825 -2.886 -8.746 1.00 0.00 H new ATOM 0 HA SER A 15 2.737 -1.643 -11.037 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.970 -4.168 -10.357 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.421 -3.958 -9.565 1.00 0.00 H new ATOM 0 HG SER A 15 1.188 -4.645 -11.780 1.00 0.00 H new ATOM 237 N ILE A 16 0.713 -1.658 -8.448 1.00 0.00 N ATOM 238 CA ILE A 16 -0.493 -0.989 -7.894 1.00 0.00 C ATOM 239 C ILE A 16 -0.252 0.516 -7.918 1.00 0.00 C ATOM 240 O ILE A 16 -1.101 1.271 -8.337 1.00 0.00 O ATOM 241 CB ILE A 16 -0.742 -1.466 -6.462 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.387 -2.857 -6.490 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.689 -0.491 -5.770 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.463 -3.872 -5.815 1.00 0.00 C ATOM 0 H ILE A 16 1.159 -2.330 -7.823 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.372 -1.234 -8.490 1.00 0.00 H new ATOM 0 HB ILE A 16 0.204 -1.513 -5.923 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.349 -2.832 -5.979 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.581 -3.157 -7.520 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.872 -0.824 -4.748 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.240 0.502 -5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.633 -0.453 -6.313 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.927 -4.858 -5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.489 -3.906 -6.345 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.292 -3.576 -4.780 1.00 0.00 H new ATOM 256 N ALA A 17 0.912 0.957 -7.503 1.00 0.00 N ATOM 257 CA ALA A 17 1.207 2.420 -7.545 1.00 0.00 C ATOM 258 C ALA A 17 0.868 2.950 -8.937 1.00 0.00 C ATOM 259 O ALA A 17 0.231 3.967 -9.089 1.00 0.00 O ATOM 260 CB ALA A 17 2.688 2.657 -7.324 1.00 0.00 C ATOM 0 H ALA A 17 1.663 0.370 -7.140 1.00 0.00 H new ATOM 0 HA ALA A 17 0.623 2.920 -6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.894 3.727 -7.356 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.979 2.261 -6.351 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.258 2.154 -8.106 1.00 0.00 H new ATOM 266 N LYS A 18 1.313 2.252 -9.956 1.00 0.00 N ATOM 267 CA LYS A 18 1.042 2.692 -11.357 1.00 0.00 C ATOM 268 C LYS A 18 -0.454 2.966 -11.542 1.00 0.00 C ATOM 269 O LYS A 18 -0.841 3.894 -12.225 1.00 0.00 O ATOM 270 CB LYS A 18 1.478 1.591 -12.325 1.00 0.00 C ATOM 271 CG LYS A 18 1.995 2.222 -13.618 1.00 0.00 C ATOM 272 CD LYS A 18 1.417 1.472 -14.819 1.00 0.00 C ATOM 273 CE LYS A 18 1.387 2.400 -16.035 1.00 0.00 C ATOM 274 NZ LYS A 18 0.436 3.519 -15.785 1.00 0.00 N ATOM 0 H LYS A 18 1.855 1.392 -9.874 1.00 0.00 H new ATOM 0 HA LYS A 18 1.600 3.606 -11.559 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.257 0.980 -11.870 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.639 0.929 -12.541 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.710 3.273 -13.661 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.084 2.185 -13.643 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.021 0.591 -15.036 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.411 1.121 -14.592 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.385 2.794 -16.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.085 1.844 -16.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.013 3.823 -16.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.315 3.199 -15.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.945 4.318 -15.355 1.00 0.00 H new ATOM 288 N ARG A 19 -1.296 2.173 -10.931 1.00 0.00 N ATOM 289 CA ARG A 19 -2.767 2.391 -11.062 1.00 0.00 C ATOM 290 C ARG A 19 -3.120 3.813 -10.614 1.00 0.00 C ATOM 291 O ARG A 19 -4.058 4.413 -11.101 1.00 0.00 O ATOM 292 CB ARG A 19 -3.503 1.384 -10.177 1.00 0.00 C ATOM 293 CG ARG A 19 -4.895 1.116 -10.750 1.00 0.00 C ATOM 294 CD ARG A 19 -5.356 -0.281 -10.332 1.00 0.00 C ATOM 295 NE ARG A 19 -5.519 -1.134 -11.543 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.599 -1.851 -11.694 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.517 -3.152 -11.739 1.00 0.00 N ATOM 298 NH2 ARG A 19 -7.761 -1.266 -11.803 1.00 0.00 N ATOM 0 H ARG A 19 -1.027 1.382 -10.346 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.064 2.257 -12.102 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.937 0.454 -10.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.585 1.770 -9.161 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.599 1.866 -10.390 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.874 1.194 -11.837 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.628 -0.728 -9.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.299 -0.217 -9.790 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.787 -1.157 -12.253 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.609 -3.609 -11.656 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.361 -3.712 -11.857 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.825 -0.249 -11.770 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.605 -1.826 -11.921 1.00 0.00 H new ATOM 312 N HIS A 20 -2.371 4.361 -9.694 1.00 0.00 N ATOM 313 CA HIS A 20 -2.656 5.745 -9.221 1.00 0.00 C ATOM 314 C HIS A 20 -1.487 6.670 -9.577 1.00 0.00 C ATOM 315 O HIS A 20 -1.419 7.784 -9.096 1.00 0.00 O ATOM 316 CB HIS A 20 -2.821 5.751 -7.696 1.00 0.00 C ATOM 317 CG HIS A 20 -2.947 4.347 -7.171 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.174 3.748 -6.943 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.007 3.416 -6.803 1.00 0.00 C ATOM 320 CE1 HIS A 20 -3.934 2.517 -6.457 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.634 2.268 -6.356 1.00 0.00 N ATOM 0 H HIS A 20 -1.573 3.908 -9.249 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.571 6.092 -9.701 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.964 6.242 -7.234 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.705 6.328 -7.423 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.090 4.163 -7.112 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.938 3.559 -6.855 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.707 1.815 -6.182 1.00 0.00 H new ATOM 329 N GLY A 21 -0.555 6.225 -10.390 1.00 0.00 N ATOM 330 CA GLY A 21 0.609 7.097 -10.724 1.00 0.00 C ATOM 331 C GLY A 21 1.201 7.598 -9.409 1.00 0.00 C ATOM 332 O GLY A 21 1.352 8.783 -9.189 1.00 0.00 O ATOM 0 H GLY A 21 -0.553 5.305 -10.830 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.354 6.540 -11.292 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.294 7.935 -11.346 1.00 0.00 H new ATOM 336 N VAL A 22 1.494 6.693 -8.515 1.00 0.00 N ATOM 337 CA VAL A 22 2.026 7.095 -7.185 1.00 0.00 C ATOM 338 C VAL A 22 3.422 6.517 -6.950 1.00 0.00 C ATOM 339 O VAL A 22 3.927 5.741 -7.735 1.00 0.00 O ATOM 340 CB VAL A 22 1.083 6.593 -6.099 1.00 0.00 C ATOM 341 CG1 VAL A 22 0.058 7.675 -5.774 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.354 5.341 -6.567 1.00 0.00 C ATOM 0 H VAL A 22 1.387 5.688 -8.651 1.00 0.00 H new ATOM 0 HA VAL A 22 2.097 8.182 -7.155 1.00 0.00 H new ATOM 0 HB VAL A 22 1.668 6.355 -5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.617 7.316 -4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.572 8.570 -5.423 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.515 7.914 -6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.316 4.994 -5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.225 5.570 -7.462 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.080 4.561 -6.795 1.00 0.00 H new ATOM 352 N ASN A 23 4.051 6.907 -5.868 1.00 0.00 N ATOM 353 CA ASN A 23 5.421 6.398 -5.571 1.00 0.00 C ATOM 354 C ASN A 23 5.366 5.388 -4.420 1.00 0.00 C ATOM 355 O ASN A 23 5.359 5.736 -3.247 1.00 0.00 O ATOM 356 CB ASN A 23 6.321 7.570 -5.183 1.00 0.00 C ATOM 357 CG ASN A 23 7.340 7.830 -6.295 1.00 0.00 C ATOM 358 OD1 ASN A 23 8.493 8.103 -6.023 1.00 0.00 O ATOM 359 ND2 ASN A 23 6.964 7.764 -7.542 1.00 0.00 N ATOM 0 H ASN A 23 3.672 7.556 -5.179 1.00 0.00 H new ATOM 0 HA ASN A 23 5.822 5.905 -6.456 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.719 8.462 -5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.837 7.351 -4.248 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.637 7.941 -8.288 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.997 7.535 -7.772 1.00 0.00 H new ATOM 366 N ILE A 24 5.340 4.129 -4.741 1.00 0.00 N ATOM 367 CA ILE A 24 5.293 3.101 -3.673 1.00 0.00 C ATOM 368 C ILE A 24 6.442 3.332 -2.688 1.00 0.00 C ATOM 369 O ILE A 24 6.383 2.910 -1.553 1.00 0.00 O ATOM 370 CB ILE A 24 5.377 1.716 -4.303 1.00 0.00 C ATOM 371 CG1 ILE A 24 4.237 1.576 -5.286 1.00 0.00 C ATOM 372 CG2 ILE A 24 5.209 0.638 -3.248 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.898 1.680 -4.538 1.00 0.00 C ATOM 0 H ILE A 24 5.349 3.768 -5.695 1.00 0.00 H new ATOM 0 HA ILE A 24 4.354 3.174 -3.124 1.00 0.00 H new ATOM 0 HB ILE A 24 6.347 1.604 -4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.302 2.354 -6.047 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.304 0.618 -5.802 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.272 -0.344 -3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.997 0.734 -2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.237 0.748 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.076 1.579 -5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.834 0.886 -3.794 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.832 2.649 -4.042 1.00 0.00 H new ATOM 385 N LYS A 25 7.471 4.043 -3.082 1.00 0.00 N ATOM 386 CA LYS A 25 8.559 4.329 -2.114 1.00 0.00 C ATOM 387 C LYS A 25 7.975 5.251 -1.044 1.00 0.00 C ATOM 388 O LYS A 25 8.237 5.093 0.130 1.00 0.00 O ATOM 389 CB LYS A 25 9.742 5.005 -2.807 1.00 0.00 C ATOM 390 CG LYS A 25 9.330 6.379 -3.339 1.00 0.00 C ATOM 391 CD LYS A 25 10.542 7.064 -3.972 1.00 0.00 C ATOM 392 CE LYS A 25 10.673 8.483 -3.417 1.00 0.00 C ATOM 393 NZ LYS A 25 11.122 9.402 -4.501 1.00 0.00 N ATOM 0 H LYS A 25 7.598 4.429 -4.017 1.00 0.00 H new ATOM 0 HA LYS A 25 8.930 3.403 -1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.570 5.112 -2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.097 4.381 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.533 6.272 -4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.935 6.991 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.447 6.494 -3.760 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.431 7.095 -5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.716 8.817 -3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.387 8.498 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.211 10.367 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.044 9.086 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.425 9.395 -5.273 1.00 0.00 H new ATOM 407 N ASP A 26 7.134 6.186 -1.435 1.00 0.00 N ATOM 408 CA ASP A 26 6.495 7.059 -0.417 1.00 0.00 C ATOM 409 C ASP A 26 5.686 6.133 0.461 1.00 0.00 C ATOM 410 O ASP A 26 5.667 6.246 1.675 1.00 0.00 O ATOM 411 CB ASP A 26 5.545 8.085 -1.048 1.00 0.00 C ATOM 412 CG ASP A 26 6.203 8.803 -2.229 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.409 8.717 -2.365 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.479 9.442 -2.974 1.00 0.00 O ATOM 0 H ASP A 26 6.871 6.373 -2.403 1.00 0.00 H new ATOM 0 HA ASP A 26 7.257 7.618 0.125 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.637 7.584 -1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.246 8.816 -0.297 1.00 0.00 H new ATOM 419 N VAL A 27 5.040 5.184 -0.154 1.00 0.00 N ATOM 420 CA VAL A 27 4.260 4.199 0.641 1.00 0.00 C ATOM 421 C VAL A 27 5.208 3.530 1.632 1.00 0.00 C ATOM 422 O VAL A 27 4.936 3.459 2.814 1.00 0.00 O ATOM 423 CB VAL A 27 3.658 3.154 -0.290 1.00 0.00 C ATOM 424 CG1 VAL A 27 3.073 2.008 0.533 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.559 3.823 -1.096 1.00 0.00 C ATOM 0 H VAL A 27 5.018 5.048 -1.165 1.00 0.00 H new ATOM 0 HA VAL A 27 3.451 4.697 1.176 1.00 0.00 H new ATOM 0 HB VAL A 27 4.422 2.750 -0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.643 1.262 -0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.861 1.549 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.296 2.394 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.110 3.096 -1.772 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.796 4.210 -0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.981 4.645 -1.675 1.00 0.00 H new ATOM 435 N MET A 28 6.345 3.081 1.167 1.00 0.00 N ATOM 436 CA MET A 28 7.322 2.457 2.095 1.00 0.00 C ATOM 437 C MET A 28 7.871 3.541 3.026 1.00 0.00 C ATOM 438 O MET A 28 8.504 3.256 4.024 1.00 0.00 O ATOM 439 CB MET A 28 8.468 1.840 1.291 1.00 0.00 C ATOM 440 CG MET A 28 7.914 0.767 0.351 1.00 0.00 C ATOM 441 SD MET A 28 9.112 0.441 -0.965 1.00 0.00 S ATOM 442 CE MET A 28 10.426 -0.220 0.086 1.00 0.00 C ATOM 0 H MET A 28 6.634 3.121 0.190 1.00 0.00 H new ATOM 0 HA MET A 28 6.837 1.675 2.680 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.980 2.612 0.717 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.205 1.403 1.965 1.00 0.00 H new ATOM 0 HG2 MET A 28 7.710 -0.148 0.907 1.00 0.00 H new ATOM 0 HG3 MET A 28 6.968 1.097 -0.078 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.144 -0.763 -0.528 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.931 0.600 0.596 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.996 -0.896 0.825 1.00 0.00 H new ATOM 452 N ARG A 29 7.630 4.787 2.708 1.00 0.00 N ATOM 453 CA ARG A 29 8.131 5.887 3.576 1.00 0.00 C ATOM 454 C ARG A 29 7.245 5.998 4.817 1.00 0.00 C ATOM 455 O ARG A 29 7.732 6.136 5.921 1.00 0.00 O ATOM 456 CB ARG A 29 8.096 7.212 2.810 1.00 0.00 C ATOM 457 CG ARG A 29 8.916 8.257 3.567 1.00 0.00 C ATOM 458 CD ARG A 29 9.028 9.527 2.723 1.00 0.00 C ATOM 459 NE ARG A 29 10.125 9.365 1.729 1.00 0.00 N ATOM 460 CZ ARG A 29 9.876 8.831 0.566 1.00 0.00 C ATOM 461 NH1 ARG A 29 10.369 7.661 0.266 1.00 0.00 N ATOM 462 NH2 ARG A 29 9.131 9.465 -0.293 1.00 0.00 N ATOM 0 H ARG A 29 7.108 5.087 1.885 1.00 0.00 H new ATOM 0 HA ARG A 29 9.157 5.670 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.498 7.075 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.067 7.553 2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.443 8.483 4.523 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.909 7.865 3.788 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.085 9.722 2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.227 10.386 3.364 1.00 0.00 H new ATOM 0 HE ARG A 29 11.071 9.672 1.958 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.949 7.164 0.941 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.174 7.243 -0.644 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.743 10.378 -0.056 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.935 9.049 -1.203 1.00 0.00 H new ATOM 476 N TRP A 30 5.947 5.933 4.656 1.00 0.00 N ATOM 477 CA TRP A 30 5.064 6.032 5.857 1.00 0.00 C ATOM 478 C TRP A 30 5.017 4.676 6.552 1.00 0.00 C ATOM 479 O TRP A 30 5.219 4.576 7.746 1.00 0.00 O ATOM 480 CB TRP A 30 3.652 6.453 5.450 1.00 0.00 C ATOM 481 CG TRP A 30 3.744 7.608 4.517 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.187 8.844 4.842 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.402 7.651 3.111 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.143 9.643 3.714 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.665 8.951 2.620 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.896 6.694 2.226 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.433 9.285 1.288 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.660 7.023 0.887 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.930 8.316 0.417 1.00 0.00 C ATOM 0 H TRP A 30 5.468 5.818 3.763 1.00 0.00 H new ATOM 0 HA TRP A 30 5.466 6.784 6.536 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.134 5.622 4.971 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.071 6.725 6.331 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.520 9.156 5.821 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.428 10.622 3.693 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.686 5.695 2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.640 10.283 0.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.268 6.277 0.212 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.749 8.563 -0.619 1.00 0.00 H new ATOM 575 N LEU A 37 1.021 -6.720 3.215 1.00 0.00 N ATOM 576 CA LEU A 37 0.799 -6.817 1.744 1.00 0.00 C ATOM 577 C LEU A 37 0.499 -8.275 1.399 1.00 0.00 C ATOM 578 O LEU A 37 1.301 -8.967 0.806 1.00 0.00 O ATOM 579 CB LEU A 37 2.042 -6.355 0.979 1.00 0.00 C ATOM 580 CG LEU A 37 2.122 -4.825 0.971 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.633 -4.254 2.302 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.570 -4.395 0.746 1.00 0.00 C ATOM 0 HA LEU A 37 -0.035 -6.176 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.937 -6.771 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.008 -6.730 -0.044 1.00 0.00 H new ATOM 0 HG LEU A 37 1.488 -4.447 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.697 -3.166 2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.598 -4.552 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.255 -4.636 3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.630 -3.307 0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.195 -4.788 1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.920 -4.783 -0.211 1.00 0.00 H new ATOM 594 N GLN A 38 -0.660 -8.735 1.771 1.00 0.00 N ATOM 595 CA GLN A 38 -1.053 -10.131 1.487 1.00 0.00 C ATOM 596 C GLN A 38 -2.123 -10.087 0.414 1.00 0.00 C ATOM 597 O GLN A 38 -2.700 -9.041 0.176 1.00 0.00 O ATOM 598 CB GLN A 38 -1.617 -10.766 2.759 1.00 0.00 C ATOM 599 CG GLN A 38 -0.482 -11.019 3.751 1.00 0.00 C ATOM 600 CD GLN A 38 -0.913 -12.088 4.755 1.00 0.00 C ATOM 601 OE1 GLN A 38 -0.823 -13.269 4.480 1.00 0.00 O ATOM 602 NE2 GLN A 38 -1.383 -11.723 5.918 1.00 0.00 N ATOM 0 H GLN A 38 -1.362 -8.188 2.269 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.199 -10.721 1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.364 -10.110 3.205 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.119 -11.703 2.518 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.414 -11.343 3.221 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.228 -10.096 4.272 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.459 -10.732 6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.674 -12.429 6.595 1.00 0.00 H new ATOM 611 N PRO A 39 -2.369 -11.205 -0.201 1.00 0.00 N ATOM 612 CA PRO A 39 -3.375 -11.287 -1.255 1.00 0.00 C ATOM 613 C PRO A 39 -4.762 -11.113 -0.646 1.00 0.00 C ATOM 614 O PRO A 39 -5.447 -12.062 -0.321 1.00 0.00 O ATOM 615 CB PRO A 39 -3.160 -12.675 -1.866 1.00 0.00 C ATOM 616 CG PRO A 39 -2.416 -13.504 -0.796 1.00 0.00 C ATOM 617 CD PRO A 39 -1.697 -12.485 0.110 1.00 0.00 C ATOM 0 HA PRO A 39 -3.291 -10.512 -2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.112 -13.138 -2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.576 -12.610 -2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.113 -14.113 -0.221 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.703 -14.186 -1.258 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.798 -12.745 1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.630 -12.440 -0.106 1.00 0.00 H new ATOM 625 N GLY A 40 -5.159 -9.884 -0.478 1.00 0.00 N ATOM 626 CA GLY A 40 -6.482 -9.583 0.123 1.00 0.00 C ATOM 627 C GLY A 40 -6.319 -8.566 1.263 1.00 0.00 C ATOM 628 O GLY A 40 -7.204 -8.408 2.080 1.00 0.00 O ATOM 0 H GLY A 40 -4.612 -9.063 -0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.155 -9.186 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.935 -10.499 0.503 1.00 0.00 H new ATOM 632 N ASP A 41 -5.206 -7.865 1.340 1.00 0.00 N ATOM 633 CA ASP A 41 -5.045 -6.872 2.445 1.00 0.00 C ATOM 634 C ASP A 41 -4.977 -5.462 1.857 1.00 0.00 C ATOM 635 O ASP A 41 -4.515 -5.270 0.753 1.00 0.00 O ATOM 636 CB ASP A 41 -3.759 -7.161 3.208 1.00 0.00 C ATOM 637 CG ASP A 41 -4.091 -7.629 4.626 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.906 -6.985 5.267 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.521 -8.621 5.047 1.00 0.00 O ATOM 0 H ASP A 41 -4.419 -7.939 0.696 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.895 -6.946 3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.182 -7.926 2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.139 -6.265 3.247 1.00 0.00 H new ATOM 644 N LYS A 42 -5.437 -4.472 2.580 1.00 0.00 N ATOM 645 CA LYS A 42 -5.401 -3.082 2.042 1.00 0.00 C ATOM 646 C LYS A 42 -4.021 -2.465 2.277 1.00 0.00 C ATOM 647 O LYS A 42 -3.241 -2.941 3.078 1.00 0.00 O ATOM 648 CB LYS A 42 -6.478 -2.241 2.734 1.00 0.00 C ATOM 649 CG LYS A 42 -5.947 -1.711 4.067 1.00 0.00 C ATOM 650 CD LYS A 42 -7.107 -1.560 5.050 1.00 0.00 C ATOM 651 CE LYS A 42 -6.689 -2.093 6.422 1.00 0.00 C ATOM 652 NZ LYS A 42 -7.326 -3.421 6.654 1.00 0.00 N ATOM 0 H LYS A 42 -5.834 -4.567 3.515 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.595 -3.104 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.771 -1.410 2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.371 -2.844 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.200 -2.394 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.454 -0.750 3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.397 -0.512 5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.978 -2.105 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.604 -2.184 6.474 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.988 -1.393 7.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.042 -3.784 7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.361 -3.320 6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.020 -4.087 5.916 1.00 0.00 H new ATOM 666 N LEU A 43 -3.704 -1.428 1.549 1.00 0.00 N ATOM 667 CA LEU A 43 -2.367 -0.791 1.681 1.00 0.00 C ATOM 668 C LEU A 43 -2.492 0.732 1.591 1.00 0.00 C ATOM 669 O LEU A 43 -3.209 1.256 0.762 1.00 0.00 O ATOM 670 CB LEU A 43 -1.488 -1.277 0.538 1.00 0.00 C ATOM 671 CG LEU A 43 -0.313 -2.087 1.084 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.735 -2.212 -0.009 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.310 -1.386 2.296 1.00 0.00 C ATOM 0 H LEU A 43 -4.321 -0.993 0.863 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.934 -1.056 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.075 -1.890 -0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.118 -0.426 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.668 -3.070 1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.582 -2.788 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.302 -2.719 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.073 -1.219 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.145 -1.979 2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.669 -0.400 2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.440 -1.280 3.080 1.00 0.00 H new ATOM 685 N THR A 44 -1.797 1.443 2.437 1.00 0.00 N ATOM 686 CA THR A 44 -1.871 2.924 2.405 1.00 0.00 C ATOM 687 C THR A 44 -1.155 3.464 1.168 1.00 0.00 C ATOM 688 O THR A 44 0.016 3.220 0.960 1.00 0.00 O ATOM 689 CB THR A 44 -1.186 3.501 3.650 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.146 3.657 4.684 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.564 4.868 3.313 1.00 0.00 C ATOM 0 H THR A 44 -1.179 1.056 3.151 1.00 0.00 H new ATOM 0 HA THR A 44 -2.921 3.216 2.379 1.00 0.00 H new ATOM 0 HB THR A 44 -0.400 2.821 3.980 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.711 4.024 5.482 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.078 5.275 4.200 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.173 4.747 2.519 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.346 5.552 2.981 1.00 0.00 H new ATOM 699 N LEU A 45 -1.841 4.229 0.370 1.00 0.00 N ATOM 700 CA LEU A 45 -1.196 4.829 -0.825 1.00 0.00 C ATOM 701 C LEU A 45 -1.231 6.344 -0.657 1.00 0.00 C ATOM 702 O LEU A 45 -1.721 7.055 -1.512 1.00 0.00 O ATOM 703 CB LEU A 45 -1.944 4.454 -2.108 1.00 0.00 C ATOM 704 CG LEU A 45 -1.412 3.144 -2.679 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.474 2.562 -3.601 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.141 3.407 -3.492 1.00 0.00 C ATOM 0 H LEU A 45 -2.825 4.465 0.495 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.175 4.457 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.010 4.359 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.833 5.249 -2.845 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.181 2.454 -1.868 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.115 1.623 -4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.387 2.380 -3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.681 3.266 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.233 2.467 -3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.368 4.090 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.617 3.852 -2.848 1.00 0.00 H new ATOM 718 N PHE A 46 -0.701 6.846 0.433 1.00 0.00 N ATOM 719 CA PHE A 46 -0.681 8.324 0.640 1.00 0.00 C ATOM 720 C PHE A 46 -0.016 8.959 -0.578 1.00 0.00 C ATOM 721 O PHE A 46 -0.199 10.124 -0.870 1.00 0.00 O ATOM 722 CB PHE A 46 0.136 8.662 1.890 1.00 0.00 C ATOM 723 CG PHE A 46 -0.770 8.820 3.085 1.00 0.00 C ATOM 724 CD1 PHE A 46 -1.963 9.544 2.976 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.408 8.244 4.309 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.795 9.690 4.093 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.240 8.391 5.423 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.434 9.113 5.316 1.00 0.00 C ATOM 0 H PHE A 46 -0.284 6.296 1.184 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.696 8.699 0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.864 7.874 2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.697 9.582 1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.241 9.989 2.032 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.513 7.687 4.392 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.716 10.248 4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.961 7.947 6.367 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.077 9.225 6.177 1.00 0.00 H new ATOM 738 N VAL A 47 0.758 8.170 -1.276 1.00 0.00 N ATOM 739 CA VAL A 47 1.472 8.623 -2.487 1.00 0.00 C ATOM 740 C VAL A 47 0.583 9.554 -3.316 1.00 0.00 C ATOM 741 O VAL A 47 -0.607 9.339 -3.452 1.00 0.00 O ATOM 742 CB VAL A 47 1.842 7.377 -3.299 1.00 0.00 C ATOM 743 CG1 VAL A 47 3.089 6.733 -2.714 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.714 6.340 -3.238 1.00 0.00 C ATOM 0 H VAL A 47 0.925 7.192 -1.039 1.00 0.00 H new ATOM 0 HA VAL A 47 2.368 9.180 -2.213 1.00 0.00 H new ATOM 0 HB VAL A 47 2.012 7.687 -4.330 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.348 5.848 -3.295 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.915 7.443 -2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.899 6.446 -1.680 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.995 5.462 -3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.543 6.049 -2.202 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.199 6.771 -3.649 1.00 0.00 H new