USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 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 Set 1.1: A 24 LYS NZ :NH3+ -177:sc= 0.649 (180deg=-0.0142) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.862! C(o=-0.21!,f=-6.6!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 174:sc= 0.646 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot -170:sc= 0.45 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00752 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.501 USER MOD Single : A 18 SER OG : rot 180:sc= -2.34! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.0857 X(o=0.086,f=0) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.0809 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.388 USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= 1.28 (180deg=0.959) USER MOD Single : A 39 MET CE :methyl -136:sc= -5.38! (180deg=-8.37!) USER MOD Single : A 45 HIS : no HD1:sc= -0.964 K(o=-0.96,f=0.22) USER MOD Single : A 46 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.13) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.387 11.625 0.327 1.00 0.00 N ATOM 21 CA LYS A 2 0.170 11.232 -1.010 1.00 0.00 C ATOM 22 C LYS A 2 1.022 9.959 -0.929 1.00 0.00 C ATOM 23 O LYS A 2 1.587 9.630 0.099 1.00 0.00 O ATOM 24 CB LYS A 2 1.061 12.346 -1.568 1.00 0.00 C ATOM 25 CG LYS A 2 0.231 13.589 -1.897 1.00 0.00 C ATOM 26 CD LYS A 2 0.014 13.683 -3.411 1.00 0.00 C ATOM 27 CE LYS A 2 1.175 14.438 -4.068 1.00 0.00 C ATOM 28 NZ LYS A 2 0.834 15.885 -4.205 1.00 0.00 N ATOM 0 HA LYS A 2 -0.688 11.054 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.833 12.600 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.571 11.995 -2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.730 13.542 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.740 14.483 -1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.066 12.683 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.926 14.194 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.078 14.324 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.387 14.012 -5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.627 16.388 -4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.016 15.987 -4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.653 16.290 -3.264 1.00 0.00 H new ATOM 42 N LEU A 3 1.109 9.260 -2.034 1.00 0.00 N ATOM 43 CA LEU A 3 1.901 7.994 -2.141 1.00 0.00 C ATOM 44 C LEU A 3 3.378 8.236 -1.803 1.00 0.00 C ATOM 45 O LEU A 3 3.959 7.451 -1.073 1.00 0.00 O ATOM 46 CB LEU A 3 1.810 7.441 -3.566 1.00 0.00 C ATOM 47 CG LEU A 3 1.374 5.975 -3.533 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.315 5.432 -4.958 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.375 5.147 -2.720 1.00 0.00 C ATOM 0 H LEU A 3 0.644 9.527 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 3 1.485 7.280 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.098 8.027 -4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.777 7.530 -4.062 1.00 0.00 H new ATOM 0 HG LEU A 3 0.390 5.907 -3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.005 4.387 -4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.598 6.012 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.300 5.508 -5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.056 4.105 -2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.362 5.217 -3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.421 5.530 -1.700 1.00 0.00 H new ATOM 61 N ASP A 4 3.962 9.297 -2.317 1.00 0.00 N ATOM 62 CA ASP A 4 5.399 9.600 -2.026 1.00 0.00 C ATOM 63 C ASP A 4 5.559 9.938 -0.538 1.00 0.00 C ATOM 64 O ASP A 4 6.563 9.589 0.058 1.00 0.00 O ATOM 65 CB ASP A 4 5.904 10.764 -2.886 1.00 0.00 C ATOM 66 CG ASP A 4 7.412 10.602 -3.118 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.778 9.921 -4.063 1.00 0.00 O ATOM 68 OD2 ASP A 4 8.175 11.162 -2.345 1.00 0.00 O ATOM 0 H ASP A 4 3.499 9.969 -2.929 1.00 0.00 H new ATOM 0 HA ASP A 4 5.995 8.720 -2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.377 10.783 -3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.700 11.713 -2.391 1.00 0.00 H new ATOM 73 N GLU A 5 4.585 10.596 0.056 1.00 0.00 N ATOM 74 CA GLU A 5 4.639 10.964 1.498 1.00 0.00 C ATOM 75 C GLU A 5 4.564 9.676 2.330 1.00 0.00 C ATOM 76 O GLU A 5 5.374 9.476 3.216 1.00 0.00 O ATOM 77 CB GLU A 5 3.539 12.003 1.728 1.00 0.00 C ATOM 78 CG GLU A 5 2.312 11.547 2.518 1.00 0.00 C ATOM 79 CD GLU A 5 1.459 12.782 2.848 1.00 0.00 C ATOM 80 OE1 GLU A 5 0.942 13.403 1.929 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.328 13.099 4.016 1.00 0.00 O ATOM 0 H GLU A 5 3.735 10.898 -0.420 1.00 0.00 H new ATOM 0 HA GLU A 5 5.569 11.435 1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.979 12.854 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.202 12.362 0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.732 10.830 1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.617 11.042 3.434 1.00 0.00 H new ATOM 88 N ILE A 6 3.617 8.820 2.016 1.00 0.00 N ATOM 89 CA ILE A 6 3.420 7.507 2.707 1.00 0.00 C ATOM 90 C ILE A 6 4.673 6.640 2.475 1.00 0.00 C ATOM 91 O ILE A 6 5.035 5.858 3.338 1.00 0.00 O ATOM 92 CB ILE A 6 2.175 6.834 2.105 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.956 7.698 2.437 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.960 5.425 2.666 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.315 7.087 1.847 1.00 0.00 C ATOM 0 H ILE A 6 2.941 8.991 1.271 1.00 0.00 H new ATOM 0 HA ILE A 6 3.276 7.638 3.779 1.00 0.00 H new ATOM 0 HB ILE A 6 2.316 6.743 1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.853 7.791 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.099 8.704 2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.070 4.985 2.215 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.827 4.806 2.436 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.829 5.480 3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.170 7.716 2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.217 7.018 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.466 6.090 2.262 1.00 0.00 H new ATOM 107 N ALA A 7 5.325 6.781 1.337 1.00 0.00 N ATOM 108 CA ALA A 7 6.555 5.989 1.027 1.00 0.00 C ATOM 109 C ALA A 7 7.703 6.515 1.896 1.00 0.00 C ATOM 110 O ALA A 7 8.473 5.722 2.403 1.00 0.00 O ATOM 111 CB ALA A 7 6.925 6.105 -0.456 1.00 0.00 C ATOM 0 H ALA A 7 5.045 7.427 0.599 1.00 0.00 H new ATOM 0 HA ALA A 7 6.369 4.937 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.823 5.520 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.104 5.728 -1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.111 7.150 -0.704 1.00 0.00 H new ATOM 117 N ARG A 8 7.809 7.818 2.069 1.00 0.00 N ATOM 118 CA ARG A 8 8.891 8.425 2.907 1.00 0.00 C ATOM 119 C ARG A 8 8.603 8.131 4.387 1.00 0.00 C ATOM 120 O ARG A 8 9.489 7.717 5.112 1.00 0.00 O ATOM 121 CB ARG A 8 8.945 9.943 2.694 1.00 0.00 C ATOM 122 CG ARG A 8 9.529 10.275 1.318 1.00 0.00 C ATOM 123 CD ARG A 8 9.391 11.778 1.046 1.00 0.00 C ATOM 124 NE ARG A 8 7.985 12.085 0.649 1.00 0.00 N ATOM 125 CZ ARG A 8 7.626 13.303 0.341 1.00 0.00 C ATOM 126 NH1 ARG A 8 7.749 13.709 -0.897 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.146 14.097 1.268 1.00 0.00 N ATOM 0 H ARG A 8 7.173 8.498 1.652 1.00 0.00 H new ATOM 0 HA ARG A 8 9.850 7.995 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.943 10.363 2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.552 10.403 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.578 9.983 1.278 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.011 9.707 0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.661 12.346 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.078 12.080 0.255 1.00 0.00 H new ATOM 0 HE ARG A 8 7.295 11.334 0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.121 13.077 -1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.473 14.657 -1.153 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.054 13.763 2.227 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.865 15.048 1.029 1.00 0.00 H new ATOM 141 N LEU A 9 7.377 8.343 4.823 1.00 0.00 N ATOM 142 CA LEU A 9 6.970 8.093 6.239 1.00 0.00 C ATOM 143 C LEU A 9 7.156 6.604 6.566 1.00 0.00 C ATOM 144 O LEU A 9 7.651 6.275 7.628 1.00 0.00 O ATOM 145 CB LEU A 9 5.500 8.503 6.429 1.00 0.00 C ATOM 146 CG LEU A 9 5.309 9.334 7.702 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.868 8.584 8.910 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.017 10.688 7.569 1.00 0.00 C ATOM 0 H LEU A 9 6.622 8.690 4.231 1.00 0.00 H new ATOM 0 HA LEU A 9 7.590 8.684 6.913 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.167 9.078 5.565 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.876 7.611 6.479 1.00 0.00 H new ATOM 0 HG LEU A 9 4.242 9.503 7.844 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.726 9.185 9.809 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.345 7.634 9.022 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.932 8.397 8.762 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.871 11.266 8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.083 10.527 7.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.600 11.235 6.723 1.00 0.00 H new ATOM 160 N ALA A 10 6.773 5.723 5.667 1.00 0.00 N ATOM 161 CA ALA A 10 6.918 4.249 5.889 1.00 0.00 C ATOM 162 C ALA A 10 8.393 3.858 5.730 1.00 0.00 C ATOM 163 O ALA A 10 8.931 3.131 6.546 1.00 0.00 O ATOM 164 CB ALA A 10 6.085 3.481 4.862 1.00 0.00 C ATOM 0 H ALA A 10 6.357 5.973 4.770 1.00 0.00 H new ATOM 0 HA ALA A 10 6.571 4.002 6.892 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.196 2.410 5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.036 3.757 4.965 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.428 3.728 3.857 1.00 0.00 H new ATOM 170 N GLY A 11 9.025 4.348 4.685 1.00 0.00 N ATOM 171 CA GLY A 11 10.461 4.059 4.399 1.00 0.00 C ATOM 172 C GLY A 11 10.653 3.155 3.178 1.00 0.00 C ATOM 173 O GLY A 11 11.455 2.238 3.231 1.00 0.00 O ATOM 0 H GLY A 11 8.582 4.958 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.990 4.998 4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.912 3.585 5.271 1.00 0.00 H new ATOM 177 N VAL A 12 9.952 3.407 2.099 1.00 0.00 N ATOM 178 CA VAL A 12 10.092 2.576 0.853 1.00 0.00 C ATOM 179 C VAL A 12 10.101 3.482 -0.393 1.00 0.00 C ATOM 180 O VAL A 12 10.513 4.627 -0.307 1.00 0.00 O ATOM 181 CB VAL A 12 9.018 1.469 0.753 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.965 0.616 2.017 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.611 2.016 0.490 1.00 0.00 C ATOM 0 H VAL A 12 9.275 4.167 2.025 1.00 0.00 H new ATOM 0 HA VAL A 12 11.049 2.057 0.908 1.00 0.00 H new ATOM 0 HB VAL A 12 9.323 0.862 -0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.198 -0.150 1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.933 0.140 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.726 1.248 2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.904 1.188 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.322 2.683 1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.605 2.567 -0.451 1.00 0.00 H new ATOM 193 N SER A 13 9.655 3.000 -1.533 1.00 0.00 N ATOM 194 CA SER A 13 9.624 3.811 -2.785 1.00 0.00 C ATOM 195 C SER A 13 8.168 4.148 -3.130 1.00 0.00 C ATOM 196 O SER A 13 7.229 3.606 -2.562 1.00 0.00 O ATOM 197 CB SER A 13 10.256 3.014 -3.933 1.00 0.00 C ATOM 198 OG SER A 13 10.870 3.901 -4.860 1.00 0.00 O ATOM 0 H SER A 13 9.302 2.049 -1.644 1.00 0.00 H new ATOM 0 HA SER A 13 10.188 4.732 -2.638 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.996 2.317 -3.539 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.494 2.419 -4.436 1.00 0.00 H new ATOM 0 HG SER A 13 11.273 3.385 -5.589 1.00 0.00 H new ATOM 204 N ARG A 14 8.004 5.049 -4.071 1.00 0.00 N ATOM 205 CA ARG A 14 6.656 5.502 -4.544 1.00 0.00 C ATOM 206 C ARG A 14 5.751 4.301 -4.867 1.00 0.00 C ATOM 207 O ARG A 14 4.558 4.370 -4.625 1.00 0.00 O ATOM 208 CB ARG A 14 6.839 6.364 -5.798 1.00 0.00 C ATOM 209 CG ARG A 14 5.682 7.356 -5.939 1.00 0.00 C ATOM 210 CD ARG A 14 5.228 7.395 -7.399 1.00 0.00 C ATOM 211 NE ARG A 14 3.929 8.119 -7.486 1.00 0.00 N ATOM 212 CZ ARG A 14 3.817 9.197 -8.220 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.630 9.094 -9.512 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.894 10.369 -7.644 1.00 0.00 N ATOM 0 H ARG A 14 8.781 5.506 -4.548 1.00 0.00 H new ATOM 0 HA ARG A 14 6.178 6.080 -3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.784 6.904 -5.741 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.889 5.727 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.853 7.060 -5.296 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.997 8.349 -5.617 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.978 7.893 -8.013 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.121 6.382 -7.787 1.00 0.00 H new ATOM 0 HE ARG A 14 3.121 7.772 -6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.572 8.173 -9.947 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.543 9.934 -10.083 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.039 10.434 -6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.809 11.218 -8.202 1.00 0.00 H new ATOM 228 N THR A 15 6.310 3.233 -5.398 1.00 0.00 N ATOM 229 CA THR A 15 5.524 2.012 -5.747 1.00 0.00 C ATOM 230 C THR A 15 5.551 0.991 -4.609 1.00 0.00 C ATOM 231 O THR A 15 4.523 0.415 -4.319 1.00 0.00 O ATOM 232 CB THR A 15 6.026 1.296 -7.001 1.00 0.00 C ATOM 233 OG1 THR A 15 7.188 1.916 -7.544 1.00 0.00 O ATOM 234 CG2 THR A 15 4.908 1.262 -8.041 1.00 0.00 C ATOM 0 H THR A 15 7.306 3.161 -5.607 1.00 0.00 H new ATOM 0 HA THR A 15 4.515 2.381 -5.929 1.00 0.00 H new ATOM 0 HB THR A 15 6.308 0.281 -6.722 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.477 1.427 -8.343 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.261 0.752 -8.938 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.049 0.728 -7.634 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.615 2.281 -8.294 1.00 0.00 H new ATOM 242 N THR A 16 6.683 0.760 -3.978 1.00 0.00 N ATOM 243 CA THR A 16 6.758 -0.232 -2.858 1.00 0.00 C ATOM 244 C THR A 16 5.720 0.113 -1.797 1.00 0.00 C ATOM 245 O THR A 16 5.114 -0.772 -1.221 1.00 0.00 O ATOM 246 CB THR A 16 8.130 -0.349 -2.186 1.00 0.00 C ATOM 247 OG1 THR A 16 9.124 0.465 -2.803 1.00 0.00 O ATOM 248 CG2 THR A 16 8.563 -1.816 -2.183 1.00 0.00 C ATOM 0 H THR A 16 7.565 1.223 -4.196 1.00 0.00 H new ATOM 0 HA THR A 16 6.562 -1.200 -3.319 1.00 0.00 H new ATOM 0 HB THR A 16 8.030 0.017 -1.164 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.977 0.352 -2.333 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.539 -1.906 -1.706 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.833 -2.410 -1.632 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.626 -2.179 -3.209 1.00 0.00 H new ATOM 256 N ALA A 17 5.520 1.384 -1.566 1.00 0.00 N ATOM 257 CA ALA A 17 4.518 1.839 -0.564 1.00 0.00 C ATOM 258 C ALA A 17 3.154 1.597 -1.216 1.00 0.00 C ATOM 259 O ALA A 17 2.257 1.105 -0.558 1.00 0.00 O ATOM 260 CB ALA A 17 4.764 3.307 -0.205 1.00 0.00 C ATOM 0 H ALA A 17 6.019 2.137 -2.039 1.00 0.00 H new ATOM 0 HA ALA A 17 4.580 1.298 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.026 3.631 0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.764 3.416 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.677 3.920 -1.102 1.00 0.00 H new ATOM 266 N SER A 18 3.043 1.917 -2.489 1.00 0.00 N ATOM 267 CA SER A 18 1.800 1.729 -3.309 1.00 0.00 C ATOM 268 C SER A 18 1.303 0.282 -3.167 1.00 0.00 C ATOM 269 O SER A 18 0.110 0.038 -3.137 1.00 0.00 O ATOM 270 CB SER A 18 2.179 1.957 -4.778 1.00 0.00 C ATOM 271 OG SER A 18 1.062 2.436 -5.512 1.00 0.00 O ATOM 0 H SER A 18 3.813 2.325 -3.020 1.00 0.00 H new ATOM 0 HA SER A 18 1.023 2.419 -2.980 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.998 2.674 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.537 1.025 -5.216 1.00 0.00 H new ATOM 0 HG SER A 18 1.321 2.578 -6.446 1.00 0.00 H new ATOM 277 N TYR A 19 2.232 -0.649 -3.075 1.00 0.00 N ATOM 278 CA TYR A 19 1.925 -2.099 -2.926 1.00 0.00 C ATOM 279 C TYR A 19 1.083 -2.267 -1.662 1.00 0.00 C ATOM 280 O TYR A 19 0.019 -2.853 -1.672 1.00 0.00 O ATOM 281 CB TYR A 19 3.228 -2.870 -2.691 1.00 0.00 C ATOM 282 CG TYR A 19 4.213 -2.800 -3.842 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.881 -2.225 -5.080 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.492 -3.336 -3.653 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.817 -2.188 -6.116 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.429 -3.297 -4.690 1.00 0.00 C ATOM 287 CZ TYR A 19 6.095 -2.724 -5.922 1.00 0.00 C ATOM 288 OH TYR A 19 7.026 -2.693 -6.941 1.00 0.00 O ATOM 0 H TYR A 19 3.231 -0.443 -3.099 1.00 0.00 H new ATOM 0 HA TYR A 19 1.414 -2.463 -3.817 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.709 -2.482 -1.793 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.988 -3.915 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.896 -1.809 -5.232 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.756 -3.780 -2.705 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.555 -1.746 -7.066 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.415 -3.711 -4.539 1.00 0.00 H new ATOM 0 HH TYR A 19 7.860 -3.107 -6.635 1.00 0.00 H new ATOM 298 N VAL A 20 1.616 -1.729 -0.594 1.00 0.00 N ATOM 299 CA VAL A 20 0.979 -1.775 0.747 1.00 0.00 C ATOM 300 C VAL A 20 -0.329 -0.970 0.841 1.00 0.00 C ATOM 301 O VAL A 20 -1.252 -1.427 1.491 1.00 0.00 O ATOM 302 CB VAL A 20 2.013 -1.301 1.769 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.374 -0.998 3.126 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.078 -2.391 1.945 1.00 0.00 C ATOM 0 H VAL A 20 2.510 -1.238 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 20 0.676 -2.802 0.953 1.00 0.00 H new ATOM 0 HB VAL A 20 2.460 -0.380 1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.142 -0.664 3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.625 -0.215 3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.899 -1.899 3.514 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.820 -2.061 2.672 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.606 -3.307 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.567 -2.580 0.989 1.00 0.00 H new ATOM 314 N ILE A 21 -0.414 0.190 0.224 1.00 0.00 N ATOM 315 CA ILE A 21 -1.642 1.049 0.268 1.00 0.00 C ATOM 316 C ILE A 21 -2.883 0.276 -0.203 1.00 0.00 C ATOM 317 O ILE A 21 -3.924 0.329 0.428 1.00 0.00 O ATOM 318 CB ILE A 21 -1.459 2.284 -0.619 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.110 2.941 -0.298 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.605 3.264 -0.367 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.103 4.462 -0.481 1.00 0.00 C ATOM 0 H ILE A 21 0.347 0.588 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.790 1.354 1.304 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.470 1.994 -1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.161 2.707 0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.657 2.504 -0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.477 4.144 -0.997 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.554 2.783 -0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.603 3.565 0.681 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.884 4.853 -0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.342 4.705 -1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.846 4.911 0.178 1.00 0.00 H new ATOM 333 N ASN A 22 -2.750 -0.425 -1.303 1.00 0.00 N ATOM 334 CA ASN A 22 -3.866 -1.228 -1.888 1.00 0.00 C ATOM 335 C ASN A 22 -3.956 -2.636 -1.269 1.00 0.00 C ATOM 336 O ASN A 22 -4.863 -3.374 -1.616 1.00 0.00 O ATOM 337 CB ASN A 22 -3.577 -1.389 -3.383 1.00 0.00 C ATOM 338 CG ASN A 22 -3.780 -0.070 -4.132 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.897 0.333 -4.393 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.739 0.628 -4.496 1.00 0.00 N ATOM 0 H ASN A 22 -1.882 -0.474 -1.836 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.806 -0.712 -1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.553 -1.735 -3.523 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.232 -2.153 -3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.865 1.507 -4.997 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.800 0.294 -4.279 1.00 0.00 H new ATOM 347 N GLY A 23 -3.048 -3.024 -0.395 1.00 0.00 N ATOM 348 CA GLY A 23 -3.077 -4.389 0.220 1.00 0.00 C ATOM 349 C GLY A 23 -2.618 -5.363 -0.875 1.00 0.00 C ATOM 350 O GLY A 23 -3.188 -6.423 -1.051 1.00 0.00 O ATOM 0 H GLY A 23 -2.276 -2.437 -0.079 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.418 -4.439 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.080 -4.638 0.567 1.00 0.00 H new ATOM 354 N LYS A 24 -1.595 -4.977 -1.606 1.00 0.00 N ATOM 355 CA LYS A 24 -1.003 -5.766 -2.726 1.00 0.00 C ATOM 356 C LYS A 24 0.434 -6.225 -2.438 1.00 0.00 C ATOM 357 O LYS A 24 1.079 -6.737 -3.337 1.00 0.00 O ATOM 358 CB LYS A 24 -0.952 -4.826 -3.921 1.00 0.00 C ATOM 359 CG LYS A 24 -2.097 -5.091 -4.897 1.00 0.00 C ATOM 360 CD LYS A 24 -2.323 -3.854 -5.772 1.00 0.00 C ATOM 361 CE LYS A 24 -3.613 -4.004 -6.585 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.485 -5.098 -7.594 1.00 0.00 N ATOM 0 H LYS A 24 -1.122 -4.086 -1.454 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.606 -6.659 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.001 -3.794 -3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.001 -4.944 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.864 -5.953 -5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.007 -5.332 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.381 -2.964 -5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.476 -3.716 -6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.446 -4.217 -5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.841 -3.065 -7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.352 -5.146 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.672 -4.905 -8.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.341 -6.005 -7.106 1.00 0.00 H new ATOM 376 N ALA A 25 0.927 -6.047 -1.231 1.00 0.00 N ATOM 377 CA ALA A 25 2.318 -6.453 -0.845 1.00 0.00 C ATOM 378 C ALA A 25 2.700 -7.825 -1.419 1.00 0.00 C ATOM 379 O ALA A 25 3.688 -7.919 -2.128 1.00 0.00 O ATOM 380 CB ALA A 25 2.452 -6.456 0.682 1.00 0.00 C ATOM 0 H ALA A 25 0.399 -5.620 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 25 3.008 -5.724 -1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.464 -6.752 0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.248 -5.457 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.739 -7.162 1.108 1.00 0.00 H new ATOM 386 N LYS A 26 1.931 -8.855 -1.121 1.00 0.00 N ATOM 387 CA LYS A 26 2.180 -10.238 -1.616 1.00 0.00 C ATOM 388 C LYS A 26 2.194 -10.271 -3.153 1.00 0.00 C ATOM 389 O LYS A 26 2.984 -10.995 -3.732 1.00 0.00 O ATOM 390 CB LYS A 26 1.073 -11.175 -1.117 1.00 0.00 C ATOM 391 CG LYS A 26 0.983 -11.210 0.413 1.00 0.00 C ATOM 392 CD LYS A 26 2.220 -11.878 1.020 1.00 0.00 C ATOM 393 CE LYS A 26 1.968 -13.370 1.275 1.00 0.00 C ATOM 394 NZ LYS A 26 3.005 -14.195 0.586 1.00 0.00 N ATOM 0 H LYS A 26 1.106 -8.778 -0.527 1.00 0.00 H new ATOM 0 HA LYS A 26 3.149 -10.564 -1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.116 -10.853 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.257 -12.182 -1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.887 -10.195 0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.087 -11.752 0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.069 -11.758 0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.482 -11.384 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.986 -13.571 2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.976 -13.645 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.884 -15.194 0.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.902 -14.093 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.951 -13.874 0.873 1.00 0.00 H new ATOM 408 N GLN A 27 1.341 -9.496 -3.796 1.00 0.00 N ATOM 409 CA GLN A 27 1.271 -9.439 -5.295 1.00 0.00 C ATOM 410 C GLN A 27 2.612 -8.971 -5.872 1.00 0.00 C ATOM 411 O GLN A 27 2.992 -9.384 -6.953 1.00 0.00 O ATOM 412 CB GLN A 27 0.230 -8.413 -5.765 1.00 0.00 C ATOM 413 CG GLN A 27 -1.105 -8.590 -5.037 1.00 0.00 C ATOM 414 CD GLN A 27 -2.269 -8.612 -6.034 1.00 0.00 C ATOM 415 OE1 GLN A 27 -3.034 -7.672 -6.128 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.444 -9.657 -6.795 1.00 0.00 N ATOM 0 H GLN A 27 0.673 -8.885 -3.327 1.00 0.00 H new ATOM 0 HA GLN A 27 1.010 -10.442 -5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.608 -7.405 -5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.076 -8.516 -6.839 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.092 -9.518 -4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.246 -7.778 -4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.808 -10.451 -6.725 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.217 -9.680 -7.460 1.00 0.00 H new ATOM 425 N TYR A 28 3.299 -8.110 -5.158 1.00 0.00 N ATOM 426 CA TYR A 28 4.602 -7.558 -5.594 1.00 0.00 C ATOM 427 C TYR A 28 5.754 -8.312 -4.914 1.00 0.00 C ATOM 428 O TYR A 28 6.076 -9.403 -5.352 1.00 0.00 O ATOM 429 CB TYR A 28 4.503 -6.066 -5.250 1.00 0.00 C ATOM 430 CG TYR A 28 3.366 -5.455 -6.042 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.368 -5.529 -7.439 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.308 -4.817 -5.385 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.323 -4.971 -8.178 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.264 -4.258 -6.128 1.00 0.00 C ATOM 435 CZ TYR A 28 1.269 -4.333 -7.521 1.00 0.00 C ATOM 436 OH TYR A 28 0.230 -3.779 -8.238 1.00 0.00 O ATOM 0 H TYR A 28 2.986 -7.759 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 28 4.817 -7.678 -6.656 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.331 -5.936 -4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.440 -5.562 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.183 -6.021 -7.949 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.298 -4.757 -4.307 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.330 -5.033 -9.256 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.448 -3.765 -5.620 1.00 0.00 H new ATOM 0 HH TYR A 28 0.101 -4.282 -9.069 1.00 0.00 H new ATOM 446 N ARG A 29 6.365 -7.772 -3.880 1.00 0.00 N ATOM 447 CA ARG A 29 7.491 -8.456 -3.175 1.00 0.00 C ATOM 448 C ARG A 29 7.771 -7.848 -1.790 1.00 0.00 C ATOM 449 O ARG A 29 8.905 -7.597 -1.418 1.00 0.00 O ATOM 450 CB ARG A 29 8.733 -8.471 -4.078 1.00 0.00 C ATOM 451 CG ARG A 29 9.154 -7.043 -4.454 1.00 0.00 C ATOM 452 CD ARG A 29 10.271 -7.076 -5.501 1.00 0.00 C ATOM 453 NE ARG A 29 11.601 -7.167 -4.828 1.00 0.00 N ATOM 454 CZ ARG A 29 12.447 -8.110 -5.153 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.208 -7.958 -6.208 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.527 -9.194 -4.424 1.00 0.00 N ATOM 0 H ARG A 29 6.119 -6.862 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 29 7.201 -9.488 -2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.554 -8.974 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.523 -9.043 -4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.297 -6.495 -4.844 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.495 -6.511 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.132 -7.928 -6.166 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.228 -6.179 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 29 11.852 -6.488 -4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.138 -7.109 -6.769 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.870 -8.689 -6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.930 -9.302 -3.604 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.186 -9.931 -4.676 1.00 0.00 H new ATOM 470 N VAL A 30 6.732 -7.624 -1.026 1.00 0.00 N ATOM 471 CA VAL A 30 6.871 -7.045 0.348 1.00 0.00 C ATOM 472 C VAL A 30 5.977 -7.849 1.317 1.00 0.00 C ATOM 473 O VAL A 30 5.383 -7.304 2.225 1.00 0.00 O ATOM 474 CB VAL A 30 6.532 -5.541 0.304 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.114 -4.846 -0.924 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.035 -5.271 0.236 1.00 0.00 C ATOM 0 H VAL A 30 5.770 -7.822 -1.303 1.00 0.00 H new ATOM 0 HA VAL A 30 7.895 -7.123 0.714 1.00 0.00 H new ATOM 0 HB VAL A 30 6.962 -5.155 1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.846 -3.790 -0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.199 -4.945 -0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.713 -5.306 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.860 -4.195 0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.623 -5.730 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.549 -5.694 1.115 1.00 0.00 H new ATOM 486 N SER A 31 5.903 -9.147 1.079 1.00 0.00 N ATOM 487 CA SER A 31 5.113 -10.178 1.831 1.00 0.00 C ATOM 488 C SER A 31 4.817 -9.896 3.313 1.00 0.00 C ATOM 489 O SER A 31 3.712 -10.166 3.757 1.00 0.00 O ATOM 490 CB SER A 31 5.839 -11.519 1.665 1.00 0.00 C ATOM 491 OG SER A 31 4.966 -12.604 1.960 1.00 0.00 O ATOM 0 H SER A 31 6.420 -9.565 0.306 1.00 0.00 H new ATOM 0 HA SER A 31 4.115 -10.173 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.212 -11.613 0.645 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.706 -11.553 2.325 1.00 0.00 H new ATOM 0 HG SER A 31 5.482 -13.436 2.004 1.00 0.00 H new ATOM 497 N ASP A 32 5.760 -9.374 4.055 1.00 0.00 N ATOM 498 CA ASP A 32 5.539 -9.073 5.509 1.00 0.00 C ATOM 499 C ASP A 32 6.468 -7.976 6.037 1.00 0.00 C ATOM 500 O ASP A 32 6.019 -7.112 6.769 1.00 0.00 O ATOM 501 CB ASP A 32 5.691 -10.348 6.346 1.00 0.00 C ATOM 502 CG ASP A 32 4.332 -10.801 6.900 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.774 -10.107 7.737 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.864 -11.846 6.481 1.00 0.00 O ATOM 0 H ASP A 32 6.691 -9.138 3.712 1.00 0.00 H new ATOM 0 HA ASP A 32 4.521 -8.696 5.602 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.122 -11.141 5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.383 -10.168 7.169 1.00 0.00 H new ATOM 509 N LYS A 33 7.728 -8.019 5.668 1.00 0.00 N ATOM 510 CA LYS A 33 8.756 -7.020 6.097 1.00 0.00 C ATOM 511 C LYS A 33 8.215 -5.592 5.941 1.00 0.00 C ATOM 512 O LYS A 33 8.159 -4.850 6.907 1.00 0.00 O ATOM 513 CB LYS A 33 9.996 -7.188 5.218 1.00 0.00 C ATOM 514 CG LYS A 33 10.723 -8.502 5.528 1.00 0.00 C ATOM 515 CD LYS A 33 10.661 -9.422 4.305 1.00 0.00 C ATOM 516 CE LYS A 33 11.935 -9.273 3.467 1.00 0.00 C ATOM 517 NZ LYS A 33 11.789 -10.003 2.174 1.00 0.00 N ATOM 0 H LYS A 33 8.100 -8.745 5.056 1.00 0.00 H new ATOM 0 HA LYS A 33 9.005 -7.186 7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.705 -7.169 4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.673 -6.349 5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.761 -8.302 5.793 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.263 -8.990 6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.546 -10.458 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.788 -9.177 3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.133 -8.218 3.277 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.790 -9.663 4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.659 -9.895 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.621 -11.012 2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.985 -9.612 1.643 1.00 0.00 H new ATOM 531 N THR A 34 7.816 -5.223 4.742 1.00 0.00 N ATOM 532 CA THR A 34 7.263 -3.857 4.492 1.00 0.00 C ATOM 533 C THR A 34 5.795 -3.805 4.932 1.00 0.00 C ATOM 534 O THR A 34 5.311 -2.719 5.158 1.00 0.00 O ATOM 535 CB THR A 34 7.420 -3.438 3.020 1.00 0.00 C ATOM 536 OG1 THR A 34 8.213 -2.265 2.959 1.00 0.00 O ATOM 537 CG2 THR A 34 6.083 -3.143 2.332 1.00 0.00 C ATOM 0 H THR A 34 7.853 -5.823 3.918 1.00 0.00 H new ATOM 0 HA THR A 34 7.834 -3.142 5.084 1.00 0.00 H new ATOM 0 HB THR A 34 7.885 -4.275 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.711 -2.251 2.115 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.263 -2.853 1.297 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.457 -4.035 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.577 -2.331 2.854 1.00 0.00 H new ATOM 545 N VAL A 35 5.098 -4.917 5.051 1.00 0.00 N ATOM 546 CA VAL A 35 3.669 -4.896 5.479 1.00 0.00 C ATOM 547 C VAL A 35 3.624 -4.114 6.793 1.00 0.00 C ATOM 548 O VAL A 35 3.083 -3.032 6.811 1.00 0.00 O ATOM 549 CB VAL A 35 3.152 -6.336 5.628 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.665 -6.364 5.963 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.314 -7.052 4.293 1.00 0.00 C ATOM 0 H VAL A 35 5.471 -5.848 4.865 1.00 0.00 H new ATOM 0 HA VAL A 35 3.021 -4.415 4.747 1.00 0.00 H new ATOM 0 HB VAL A 35 3.718 -6.812 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.334 -7.398 6.061 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.494 -5.837 6.902 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.103 -5.877 5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.951 -8.076 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.740 -6.529 3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.367 -7.064 4.012 1.00 0.00 H new ATOM 561 N GLU A 36 4.186 -4.611 7.864 1.00 0.00 N ATOM 562 CA GLU A 36 4.154 -3.833 9.146 1.00 0.00 C ATOM 563 C GLU A 36 4.808 -2.442 8.978 1.00 0.00 C ATOM 564 O GLU A 36 4.347 -1.479 9.561 1.00 0.00 O ATOM 565 CB GLU A 36 4.834 -4.625 10.274 1.00 0.00 C ATOM 566 CG GLU A 36 6.327 -4.841 9.977 1.00 0.00 C ATOM 567 CD GLU A 36 6.819 -6.166 10.574 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.978 -6.228 11.783 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.033 -7.099 9.815 1.00 0.00 O ATOM 0 H GLU A 36 4.662 -5.512 7.911 1.00 0.00 H new ATOM 0 HA GLU A 36 3.110 -3.675 9.416 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.721 -4.090 11.217 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.341 -5.590 10.394 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.491 -4.840 8.899 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.907 -4.015 10.388 1.00 0.00 H new ATOM 576 N LYS A 37 5.859 -2.347 8.193 1.00 0.00 N ATOM 577 CA LYS A 37 6.603 -1.069 7.931 1.00 0.00 C ATOM 578 C LYS A 37 5.750 0.001 7.219 1.00 0.00 C ATOM 579 O LYS A 37 5.579 1.108 7.700 1.00 0.00 O ATOM 580 CB LYS A 37 7.787 -1.419 7.017 1.00 0.00 C ATOM 581 CG LYS A 37 8.905 -0.383 7.122 1.00 0.00 C ATOM 582 CD LYS A 37 9.707 -0.366 5.819 1.00 0.00 C ATOM 583 CE LYS A 37 11.044 0.342 6.061 1.00 0.00 C ATOM 584 NZ LYS A 37 11.937 0.203 4.872 1.00 0.00 N ATOM 0 H LYS A 37 6.250 -3.148 7.698 1.00 0.00 H new ATOM 0 HA LYS A 37 6.905 -0.650 8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.175 -2.402 7.284 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.444 -1.481 5.984 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.484 0.604 7.316 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.559 -0.621 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.879 -1.384 5.470 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.145 0.148 5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.870 1.398 6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.531 -0.081 6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.913 0.441 5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.903 -0.777 4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.618 0.848 4.121 1.00 0.00 H new ATOM 598 N VAL A 38 5.249 -0.358 6.066 1.00 0.00 N ATOM 599 CA VAL A 38 4.412 0.510 5.187 1.00 0.00 C ATOM 600 C VAL A 38 2.921 0.462 5.548 1.00 0.00 C ATOM 601 O VAL A 38 2.269 1.483 5.420 1.00 0.00 O ATOM 602 CB VAL A 38 4.676 0.033 3.751 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.942 0.874 2.714 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.171 0.109 3.436 1.00 0.00 C ATOM 0 H VAL A 38 5.400 -1.287 5.674 1.00 0.00 H new ATOM 0 HA VAL A 38 4.683 1.558 5.313 1.00 0.00 H new ATOM 0 HB VAL A 38 4.312 -0.993 3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.162 0.495 1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.868 0.818 2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.269 1.911 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.346 -0.232 2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.512 1.139 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.722 -0.526 4.130 1.00 0.00 H new ATOM 614 N MET A 39 2.386 -0.662 5.986 1.00 0.00 N ATOM 615 CA MET A 39 0.931 -0.723 6.345 1.00 0.00 C ATOM 616 C MET A 39 0.713 0.152 7.579 1.00 0.00 C ATOM 617 O MET A 39 -0.259 0.879 7.641 1.00 0.00 O ATOM 618 CB MET A 39 0.433 -2.136 6.674 1.00 0.00 C ATOM 619 CG MET A 39 0.716 -3.144 5.554 1.00 0.00 C ATOM 620 SD MET A 39 -0.797 -3.489 4.621 1.00 0.00 S ATOM 621 CE MET A 39 -0.012 -4.100 3.109 1.00 0.00 C ATOM 0 H MET A 39 2.897 -1.536 6.109 1.00 0.00 H new ATOM 0 HA MET A 39 0.372 -0.380 5.474 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.909 -2.479 7.593 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.640 -2.103 6.864 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.481 -2.750 4.886 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.108 -4.068 5.978 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.509 -3.668 2.241 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.040 -3.814 3.104 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.093 -5.186 3.070 1.00 0.00 H new ATOM 631 N ALA A 40 1.623 0.077 8.529 1.00 0.00 N ATOM 632 CA ALA A 40 1.545 0.886 9.786 1.00 0.00 C ATOM 633 C ALA A 40 1.388 2.379 9.466 1.00 0.00 C ATOM 634 O ALA A 40 0.802 3.080 10.260 1.00 0.00 O ATOM 635 CB ALA A 40 2.825 0.715 10.607 1.00 0.00 C ATOM 0 H ALA A 40 2.440 -0.532 8.478 1.00 0.00 H new ATOM 0 HA ALA A 40 0.680 0.534 10.349 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.755 1.309 11.518 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.953 -0.336 10.867 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.681 1.050 10.021 1.00 0.00 H new ATOM 641 N VAL A 41 1.890 2.848 8.342 1.00 0.00 N ATOM 642 CA VAL A 41 1.788 4.284 7.940 1.00 0.00 C ATOM 643 C VAL A 41 0.496 4.475 7.125 1.00 0.00 C ATOM 644 O VAL A 41 -0.240 5.411 7.371 1.00 0.00 O ATOM 645 CB VAL A 41 3.094 4.624 7.190 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.881 5.095 5.753 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.865 5.698 7.963 1.00 0.00 C ATOM 0 H VAL A 41 2.384 2.266 7.665 1.00 0.00 H new ATOM 0 HA VAL A 41 1.704 4.976 8.778 1.00 0.00 H new ATOM 0 HB VAL A 41 3.661 3.695 7.132 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.846 5.314 5.295 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.378 4.313 5.184 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.267 5.995 5.753 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.787 5.937 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.252 6.595 8.048 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.106 5.327 8.959 1.00 0.00 H new ATOM 657 N VAL A 42 0.204 3.611 6.180 1.00 0.00 N ATOM 658 CA VAL A 42 -1.044 3.735 5.355 1.00 0.00 C ATOM 659 C VAL A 42 -2.262 3.715 6.291 1.00 0.00 C ATOM 660 O VAL A 42 -3.141 4.548 6.156 1.00 0.00 O ATOM 661 CB VAL A 42 -1.091 2.585 4.333 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.394 2.597 3.527 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.086 2.711 3.361 1.00 0.00 C ATOM 0 H VAL A 42 0.789 2.810 5.941 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.053 4.675 4.803 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.033 1.649 4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.390 1.771 2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.242 2.489 4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.479 3.540 2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.050 1.896 2.639 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.024 3.664 2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.023 2.663 3.916 1.00 0.00 H new ATOM 673 N ARG A 43 -2.311 2.786 7.220 1.00 0.00 N ATOM 674 CA ARG A 43 -3.446 2.686 8.173 1.00 0.00 C ATOM 675 C ARG A 43 -3.317 3.689 9.336 1.00 0.00 C ATOM 676 O ARG A 43 -4.310 3.978 9.977 1.00 0.00 O ATOM 677 CB ARG A 43 -3.554 1.241 8.668 1.00 0.00 C ATOM 678 CG ARG A 43 -4.488 0.440 7.756 1.00 0.00 C ATOM 679 CD ARG A 43 -5.177 -0.670 8.556 1.00 0.00 C ATOM 680 NE ARG A 43 -6.222 -1.335 7.720 1.00 0.00 N ATOM 681 CZ ARG A 43 -5.999 -2.514 7.199 1.00 0.00 C ATOM 682 NH1 ARG A 43 -6.304 -3.588 7.882 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.475 -2.608 6.004 1.00 0.00 N ATOM 0 H ARG A 43 -1.588 2.079 7.353 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.367 2.953 7.656 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.567 0.780 8.685 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.931 1.226 9.691 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.236 1.101 7.317 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.921 0.007 6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.440 -1.404 8.882 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.631 -0.253 9.455 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.113 -0.867 7.555 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.712 -3.502 8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.134 -4.511 7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.242 -1.764 5.482 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.300 -3.526 5.595 1.00 0.00 H new ATOM 697 N GLU A 44 -2.142 4.222 9.597 1.00 0.00 N ATOM 698 CA GLU A 44 -1.937 5.220 10.696 1.00 0.00 C ATOM 699 C GLU A 44 -2.603 6.510 10.209 1.00 0.00 C ATOM 700 O GLU A 44 -3.344 7.156 10.927 1.00 0.00 O ATOM 701 CB GLU A 44 -0.427 5.412 10.938 1.00 0.00 C ATOM 702 CG GLU A 44 -0.018 6.850 11.291 1.00 0.00 C ATOM 703 CD GLU A 44 -0.378 7.209 12.740 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.257 6.679 13.637 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.279 8.009 12.930 1.00 0.00 O ATOM 0 H GLU A 44 -1.294 3.998 9.077 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.370 4.901 11.644 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.114 4.750 11.745 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.114 5.103 10.044 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.055 6.969 11.144 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.512 7.545 10.612 1.00 0.00 H new ATOM 712 N HIS A 45 -2.318 6.851 8.976 1.00 0.00 N ATOM 713 CA HIS A 45 -2.866 8.065 8.316 1.00 0.00 C ATOM 714 C HIS A 45 -4.247 7.777 7.696 1.00 0.00 C ATOM 715 O HIS A 45 -4.948 8.703 7.330 1.00 0.00 O ATOM 716 CB HIS A 45 -1.818 8.450 7.274 1.00 0.00 C ATOM 717 CG HIS A 45 -0.519 8.746 7.985 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.341 9.835 8.822 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.678 8.073 8.005 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.915 9.780 9.300 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.583 8.725 8.834 1.00 0.00 N ATOM 0 H HIS A 45 -1.697 6.306 8.377 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.039 8.884 9.014 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.681 7.640 6.558 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.148 9.322 6.710 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.886 7.167 7.455 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.333 10.506 9.982 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.545 8.456 9.040 1.00 0.00 H new ATOM 729 N ASN A 46 -4.622 6.515 7.587 1.00 0.00 N ATOM 730 CA ASN A 46 -5.928 6.052 7.013 1.00 0.00 C ATOM 731 C ASN A 46 -6.025 6.338 5.509 1.00 0.00 C ATOM 732 O ASN A 46 -7.102 6.539 4.966 1.00 0.00 O ATOM 733 CB ASN A 46 -7.069 6.736 7.768 1.00 0.00 C ATOM 734 CG ASN A 46 -8.384 5.967 7.581 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.524 4.850 8.037 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.371 6.513 6.921 1.00 0.00 N ATOM 0 H ASN A 46 -4.030 5.744 7.896 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.999 4.971 7.132 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.825 6.796 8.829 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.186 7.759 7.410 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.245 6.002 6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.268 7.450 6.532 1.00 0.00 H new ATOM 743 N TYR A 47 -4.898 6.350 4.841 1.00 0.00 N ATOM 744 CA TYR A 47 -4.883 6.614 3.375 1.00 0.00 C ATOM 745 C TYR A 47 -5.344 5.372 2.601 1.00 0.00 C ATOM 746 O TYR A 47 -4.703 4.337 2.625 1.00 0.00 O ATOM 747 CB TYR A 47 -3.500 7.057 2.881 1.00 0.00 C ATOM 748 CG TYR A 47 -3.688 7.571 1.472 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.510 8.683 1.258 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.064 6.938 0.392 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.711 9.167 -0.038 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.266 7.420 -0.906 1.00 0.00 C ATOM 753 CZ TYR A 47 -4.089 8.534 -1.120 1.00 0.00 C ATOM 754 OH TYR A 47 -4.293 9.008 -2.399 1.00 0.00 O ATOM 0 H TYR A 47 -3.981 6.186 5.256 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.577 7.434 3.190 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.089 7.834 3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.797 6.224 2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.990 9.168 2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.429 6.081 0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.344 10.026 -0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.788 6.933 -1.743 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.790 8.459 -3.036 1.00 0.00 H new