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+ -128:sc= 1.2 (180deg=0) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.479 K(o=1.7,f=-14!) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.722 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.975 K(o=0.25,f=-0.48) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 16 THR OG1 : rot -122:sc= 0.93 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00695 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.383 USER MOD Single : A 31 SER OG : rot 180:sc= -0.864 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.604 USER MOD Single : A 37 LYS NZ :NH3+ -133:sc= 0.735 (180deg=0.0168) USER MOD Single : A 39 MET CE :methyl -142:sc= -5.55! (180deg=-9.41!) USER MOD Single : A 45 HIS : no HE2:sc= -0.667 K(o=-0.67,f=0.092) USER MOD Single : A 46 ASN : amide:sc=-0.00766 X(o=-0.0077,f=-0.0077) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.236 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.649 11.417 0.598 1.00 0.00 N ATOM 21 CA LYS A 2 -0.299 10.780 -0.719 1.00 0.00 C ATOM 22 C LYS A 2 0.718 9.627 -0.629 1.00 0.00 C ATOM 23 O LYS A 2 1.399 9.442 0.362 1.00 0.00 O ATOM 24 CB LYS A 2 0.251 11.851 -1.666 1.00 0.00 C ATOM 25 CG LYS A 2 -0.912 12.656 -2.257 1.00 0.00 C ATOM 26 CD LYS A 2 -0.410 14.013 -2.757 1.00 0.00 C ATOM 27 CE LYS A 2 0.265 13.848 -4.122 1.00 0.00 C ATOM 28 NZ LYS A 2 0.572 15.186 -4.706 1.00 0.00 N ATOM 0 HA LYS A 2 -1.225 10.340 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.930 12.513 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.827 11.384 -2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.368 12.103 -3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.685 12.801 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.243 14.712 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.295 14.436 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.183 13.270 -4.015 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.387 13.290 -4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.030 15.064 -5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.310 15.724 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.211 15.704 -4.070 1.00 0.00 H new ATOM 42 N LEU A 3 0.807 8.860 -1.695 1.00 0.00 N ATOM 43 CA LEU A 3 1.743 7.692 -1.795 1.00 0.00 C ATOM 44 C LEU A 3 3.197 8.155 -1.630 1.00 0.00 C ATOM 45 O LEU A 3 3.983 7.475 -0.995 1.00 0.00 O ATOM 46 CB LEU A 3 1.590 7.024 -3.168 1.00 0.00 C ATOM 47 CG LEU A 3 1.313 5.528 -2.998 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.930 4.909 -4.343 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.563 4.824 -2.459 1.00 0.00 C ATOM 0 H LEU A 3 0.244 9.005 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 3 1.497 6.984 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.775 7.492 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.497 7.169 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 3 0.490 5.403 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.735 3.845 -4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.034 5.397 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.748 5.043 -5.051 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.359 3.760 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.387 4.959 -3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.833 5.251 -1.493 1.00 0.00 H new ATOM 61 N ASP A 4 3.530 9.295 -2.200 1.00 0.00 N ATOM 62 CA ASP A 4 4.907 9.873 -2.119 1.00 0.00 C ATOM 63 C ASP A 4 5.289 10.068 -0.644 1.00 0.00 C ATOM 64 O ASP A 4 6.290 9.535 -0.199 1.00 0.00 O ATOM 65 CB ASP A 4 4.938 11.233 -2.837 1.00 0.00 C ATOM 66 CG ASP A 4 6.131 11.346 -3.793 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.262 11.267 -3.337 1.00 0.00 O ATOM 68 OD2 ASP A 4 5.887 11.519 -4.977 1.00 0.00 O ATOM 0 H ASP A 4 2.876 9.865 -2.736 1.00 0.00 H new ATOM 0 HA ASP A 4 5.615 9.195 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.011 11.371 -3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.987 12.033 -2.098 1.00 0.00 H new ATOM 73 N GLU A 5 4.501 10.817 0.099 1.00 0.00 N ATOM 74 CA GLU A 5 4.775 11.070 1.541 1.00 0.00 C ATOM 75 C GLU A 5 4.706 9.766 2.342 1.00 0.00 C ATOM 76 O GLU A 5 5.585 9.513 3.147 1.00 0.00 O ATOM 77 CB GLU A 5 3.814 12.148 2.038 1.00 0.00 C ATOM 78 CG GLU A 5 2.342 11.744 2.022 1.00 0.00 C ATOM 79 CD GLU A 5 1.497 12.953 2.442 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.442 13.243 3.626 1.00 0.00 O ATOM 81 OE2 GLU A 5 0.909 13.579 1.571 1.00 0.00 O ATOM 0 H GLU A 5 3.658 11.272 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 5 5.789 11.443 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.091 12.422 3.056 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.939 13.039 1.423 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.053 11.408 1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.172 10.909 2.702 1.00 0.00 H new ATOM 88 N ILE A 6 3.697 8.954 2.111 1.00 0.00 N ATOM 89 CA ILE A 6 3.537 7.645 2.820 1.00 0.00 C ATOM 90 C ILE A 6 4.754 6.759 2.502 1.00 0.00 C ATOM 91 O ILE A 6 5.161 5.989 3.351 1.00 0.00 O ATOM 92 CB ILE A 6 2.198 7.017 2.393 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.095 7.856 3.055 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.093 5.540 2.802 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.217 7.085 3.219 1.00 0.00 C ATOM 0 H ILE A 6 2.957 9.154 1.439 1.00 0.00 H new ATOM 0 HA ILE A 6 3.505 7.769 3.902 1.00 0.00 H new ATOM 0 HB ILE A 6 2.105 7.025 1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.438 8.193 4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.914 8.749 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.131 5.141 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.897 4.974 2.332 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.176 5.456 3.886 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.960 7.727 3.692 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.579 6.771 2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.047 6.207 3.842 1.00 0.00 H new ATOM 107 N ALA A 7 5.330 6.871 1.321 1.00 0.00 N ATOM 108 CA ALA A 7 6.528 6.056 0.942 1.00 0.00 C ATOM 109 C ALA A 7 7.723 6.509 1.798 1.00 0.00 C ATOM 110 O ALA A 7 8.527 5.685 2.188 1.00 0.00 O ATOM 111 CB ALA A 7 6.854 6.242 -0.545 1.00 0.00 C ATOM 0 H ALA A 7 5.009 7.508 0.592 1.00 0.00 H new ATOM 0 HA ALA A 7 6.320 5.001 1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.727 5.643 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.003 5.922 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.064 7.293 -0.743 1.00 0.00 H new ATOM 117 N ARG A 8 7.828 7.791 2.091 1.00 0.00 N ATOM 118 CA ARG A 8 8.946 8.334 2.928 1.00 0.00 C ATOM 119 C ARG A 8 8.648 7.997 4.395 1.00 0.00 C ATOM 120 O ARG A 8 9.530 7.571 5.119 1.00 0.00 O ATOM 121 CB ARG A 8 9.065 9.856 2.757 1.00 0.00 C ATOM 122 CG ARG A 8 9.197 10.222 1.273 1.00 0.00 C ATOM 123 CD ARG A 8 10.325 11.237 1.065 1.00 0.00 C ATOM 124 NE ARG A 8 10.789 11.181 -0.354 1.00 0.00 N ATOM 125 CZ ARG A 8 11.809 11.894 -0.746 1.00 0.00 C ATOM 126 NH1 ARG A 8 13.008 11.597 -0.312 1.00 0.00 N ATOM 127 NH2 ARG A 8 11.622 12.895 -1.569 1.00 0.00 N ATOM 0 H ARG A 8 7.165 8.498 1.774 1.00 0.00 H new ATOM 0 HA ARG A 8 9.890 7.887 2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.188 10.345 3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.932 10.223 3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.396 9.324 0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.256 10.636 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.974 12.241 1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.154 11.019 1.739 1.00 0.00 H new ATOM 0 HE ARG A 8 10.305 10.581 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.139 10.813 0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.811 12.149 -0.614 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.683 13.114 -1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.416 13.456 -1.879 1.00 0.00 H new ATOM 141 N LEU A 9 7.413 8.178 4.819 1.00 0.00 N ATOM 142 CA LEU A 9 6.979 7.881 6.218 1.00 0.00 C ATOM 143 C LEU A 9 7.109 6.370 6.467 1.00 0.00 C ATOM 144 O LEU A 9 7.534 5.950 7.527 1.00 0.00 O ATOM 145 CB LEU A 9 5.512 8.313 6.382 1.00 0.00 C ATOM 146 CG LEU A 9 5.345 9.346 7.503 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.973 8.837 8.802 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.006 10.664 7.092 1.00 0.00 C ATOM 0 H LEU A 9 6.665 8.533 4.224 1.00 0.00 H new ATOM 0 HA LEU A 9 7.599 8.421 6.933 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.150 8.733 5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.898 7.439 6.598 1.00 0.00 H new ATOM 0 HG LEU A 9 4.280 9.509 7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.844 9.584 9.585 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.487 7.909 9.102 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.036 8.655 8.645 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.886 11.396 7.891 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.068 10.497 6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.536 11.039 6.183 1.00 0.00 H new ATOM 160 N ALA A 10 6.749 5.570 5.488 1.00 0.00 N ATOM 161 CA ALA A 10 6.826 4.080 5.583 1.00 0.00 C ATOM 162 C ALA A 10 8.287 3.623 5.447 1.00 0.00 C ATOM 163 O ALA A 10 8.715 2.723 6.146 1.00 0.00 O ATOM 164 CB ALA A 10 5.986 3.481 4.456 1.00 0.00 C ATOM 0 H ALA A 10 6.392 5.907 4.594 1.00 0.00 H new ATOM 0 HA ALA A 10 6.447 3.746 6.549 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.030 2.393 4.508 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.951 3.808 4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.377 3.814 3.494 1.00 0.00 H new ATOM 170 N GLY A 11 9.034 4.243 4.559 1.00 0.00 N ATOM 171 CA GLY A 11 10.469 3.898 4.333 1.00 0.00 C ATOM 172 C GLY A 11 10.670 3.014 3.099 1.00 0.00 C ATOM 173 O GLY A 11 11.447 2.074 3.153 1.00 0.00 O ATOM 0 H GLY A 11 8.691 4.998 3.965 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.046 4.815 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.859 3.384 5.212 1.00 0.00 H new ATOM 177 N VAL A 12 9.995 3.316 2.017 1.00 0.00 N ATOM 178 CA VAL A 12 10.120 2.528 0.744 1.00 0.00 C ATOM 179 C VAL A 12 10.044 3.475 -0.472 1.00 0.00 C ATOM 180 O VAL A 12 10.366 4.645 -0.358 1.00 0.00 O ATOM 181 CB VAL A 12 9.071 1.396 0.661 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.056 0.537 1.923 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.650 1.916 0.431 1.00 0.00 C ATOM 0 H VAL A 12 9.343 4.098 1.959 1.00 0.00 H new ATOM 0 HA VAL A 12 11.095 2.040 0.737 1.00 0.00 H new ATOM 0 HB VAL A 12 9.376 0.797 -0.197 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.304 -0.246 1.821 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.036 0.082 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.816 1.160 2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.958 1.075 0.382 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.365 2.572 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.613 2.472 -0.506 1.00 0.00 H new ATOM 193 N SER A 13 9.627 2.990 -1.620 1.00 0.00 N ATOM 194 CA SER A 13 9.516 3.823 -2.853 1.00 0.00 C ATOM 195 C SER A 13 8.039 4.135 -3.123 1.00 0.00 C ATOM 196 O SER A 13 7.141 3.572 -2.514 1.00 0.00 O ATOM 197 CB SER A 13 10.074 3.084 -4.081 1.00 0.00 C ATOM 198 OG SER A 13 11.140 2.209 -3.728 1.00 0.00 O ATOM 0 H SER A 13 9.351 2.017 -1.752 1.00 0.00 H new ATOM 0 HA SER A 13 10.090 4.735 -2.691 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.276 2.513 -4.556 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.426 3.810 -4.814 1.00 0.00 H new ATOM 0 HG SER A 13 11.470 1.755 -4.531 1.00 0.00 H new ATOM 204 N ARG A 14 7.810 5.033 -4.054 1.00 0.00 N ATOM 205 CA ARG A 14 6.429 5.451 -4.451 1.00 0.00 C ATOM 206 C ARG A 14 5.586 4.216 -4.813 1.00 0.00 C ATOM 207 O ARG A 14 4.396 4.216 -4.575 1.00 0.00 O ATOM 208 CB ARG A 14 6.523 6.385 -5.663 1.00 0.00 C ATOM 209 CG ARG A 14 5.697 7.652 -5.430 1.00 0.00 C ATOM 210 CD ARG A 14 6.039 8.678 -6.513 1.00 0.00 C ATOM 211 NE ARG A 14 4.791 9.192 -7.147 1.00 0.00 N ATOM 212 CZ ARG A 14 4.858 10.101 -8.085 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.243 11.317 -7.792 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.539 9.782 -9.314 1.00 0.00 N ATOM 0 H ARG A 14 8.550 5.508 -4.571 1.00 0.00 H new ATOM 0 HA ARG A 14 5.952 5.968 -3.619 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.564 6.651 -5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.166 5.870 -6.555 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.633 7.417 -5.457 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.908 8.063 -4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.601 9.504 -6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.678 8.221 -7.269 1.00 0.00 H new ATOM 0 HE ARG A 14 3.884 8.834 -6.849 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.491 11.556 -6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.295 12.026 -8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.241 8.831 -9.533 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.588 10.484 -10.052 1.00 0.00 H new ATOM 228 N THR A 15 6.190 3.191 -5.379 1.00 0.00 N ATOM 229 CA THR A 15 5.461 1.946 -5.770 1.00 0.00 C ATOM 230 C THR A 15 5.510 0.877 -4.674 1.00 0.00 C ATOM 231 O THR A 15 4.525 0.198 -4.466 1.00 0.00 O ATOM 232 CB THR A 15 6.018 1.298 -7.038 1.00 0.00 C ATOM 233 OG1 THR A 15 7.153 1.990 -7.546 1.00 0.00 O ATOM 234 CG2 THR A 15 4.917 1.248 -8.096 1.00 0.00 C ATOM 0 H THR A 15 7.188 3.171 -5.590 1.00 0.00 H new ATOM 0 HA THR A 15 4.438 2.280 -5.941 1.00 0.00 H new ATOM 0 HB THR A 15 6.348 0.290 -6.785 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.476 1.540 -8.355 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.306 0.787 -9.004 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.079 0.661 -7.721 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.580 2.260 -8.319 1.00 0.00 H new ATOM 242 N THR A 16 6.617 0.719 -3.988 1.00 0.00 N ATOM 243 CA THR A 16 6.722 -0.314 -2.905 1.00 0.00 C ATOM 244 C THR A 16 5.670 0.006 -1.850 1.00 0.00 C ATOM 245 O THR A 16 5.013 -0.877 -1.334 1.00 0.00 O ATOM 246 CB THR A 16 8.081 -0.381 -2.198 1.00 0.00 C ATOM 247 OG1 THR A 16 9.001 0.595 -2.670 1.00 0.00 O ATOM 248 CG2 THR A 16 8.677 -1.785 -2.334 1.00 0.00 C ATOM 0 H THR A 16 7.464 1.269 -4.134 1.00 0.00 H new ATOM 0 HA THR A 16 6.580 -1.279 -3.392 1.00 0.00 H new ATOM 0 HB THR A 16 7.902 -0.158 -1.146 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.808 0.150 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.642 -1.821 -1.828 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.003 -2.512 -1.881 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.811 -2.023 -3.389 1.00 0.00 H new ATOM 256 N ALA A 17 5.519 1.271 -1.557 1.00 0.00 N ATOM 257 CA ALA A 17 4.515 1.724 -0.558 1.00 0.00 C ATOM 258 C ALA A 17 3.150 1.516 -1.221 1.00 0.00 C ATOM 259 O ALA A 17 2.215 1.150 -0.544 1.00 0.00 O ATOM 260 CB ALA A 17 4.789 3.178 -0.165 1.00 0.00 C ATOM 0 H ALA A 17 6.063 2.023 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 17 4.556 1.163 0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.049 3.503 0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.786 3.256 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.726 3.812 -1.049 1.00 0.00 H new ATOM 266 N SER A 18 3.060 1.724 -2.521 1.00 0.00 N ATOM 267 CA SER A 18 1.803 1.535 -3.315 1.00 0.00 C ATOM 268 C SER A 18 1.307 0.098 -3.093 1.00 0.00 C ATOM 269 O SER A 18 0.114 -0.138 -3.046 1.00 0.00 O ATOM 270 CB SER A 18 2.134 1.716 -4.802 1.00 0.00 C ATOM 271 OG SER A 18 0.958 2.027 -5.536 1.00 0.00 O ATOM 0 H SER A 18 3.851 2.033 -3.086 1.00 0.00 H new ATOM 0 HA SER A 18 1.043 2.253 -3.008 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.868 2.513 -4.924 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.585 0.805 -5.194 1.00 0.00 H new ATOM 0 HG SER A 18 1.184 2.141 -6.483 1.00 0.00 H new ATOM 277 N TYR A 19 2.222 -0.839 -2.944 1.00 0.00 N ATOM 278 CA TYR A 19 1.897 -2.277 -2.706 1.00 0.00 C ATOM 279 C TYR A 19 1.101 -2.344 -1.404 1.00 0.00 C ATOM 280 O TYR A 19 0.078 -2.991 -1.303 1.00 0.00 O ATOM 281 CB TYR A 19 3.205 -3.038 -2.475 1.00 0.00 C ATOM 282 CG TYR A 19 4.129 -3.031 -3.681 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.732 -2.497 -4.917 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.409 -3.580 -3.553 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.600 -2.514 -6.012 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.283 -3.595 -4.647 1.00 0.00 C ATOM 287 CZ TYR A 19 5.880 -3.063 -5.878 1.00 0.00 C ATOM 288 OH TYR A 19 6.731 -3.086 -6.965 1.00 0.00 O ATOM 0 H TYR A 19 3.223 -0.648 -2.981 1.00 0.00 H new ATOM 0 HA TYR A 19 1.347 -2.698 -3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.727 -2.599 -1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.974 -4.070 -2.209 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.746 -2.069 -5.023 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.725 -3.994 -2.607 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.283 -2.104 -6.960 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.271 -4.018 -4.541 1.00 0.00 H new ATOM 0 HH TYR A 19 7.581 -3.499 -6.706 1.00 0.00 H new ATOM 298 N VAL A 20 1.622 -1.646 -0.426 1.00 0.00 N ATOM 299 CA VAL A 20 1.019 -1.567 0.923 1.00 0.00 C ATOM 300 C VAL A 20 -0.268 -0.726 0.937 1.00 0.00 C ATOM 301 O VAL A 20 -1.167 -1.024 1.703 1.00 0.00 O ATOM 302 CB VAL A 20 2.065 -1.003 1.880 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.466 -0.783 3.269 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.224 -2.001 1.969 1.00 0.00 C ATOM 0 H VAL A 20 2.482 -1.106 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 20 0.723 -2.566 1.242 1.00 0.00 H new ATOM 0 HB VAL A 20 2.417 -0.041 1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.229 -0.381 3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.637 -0.079 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.104 -1.732 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.984 -1.616 2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.854 -2.956 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.660 -2.141 0.980 1.00 0.00 H new ATOM 314 N ILE A 21 -0.359 0.300 0.117 1.00 0.00 N ATOM 315 CA ILE A 21 -1.573 1.165 0.072 1.00 0.00 C ATOM 316 C ILE A 21 -2.676 0.401 -0.667 1.00 0.00 C ATOM 317 O ILE A 21 -3.819 0.404 -0.242 1.00 0.00 O ATOM 318 CB ILE A 21 -1.285 2.480 -0.658 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.058 3.038 -0.169 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.425 3.459 -0.376 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.092 4.559 0.007 1.00 0.00 C ATOM 0 H ILE A 21 0.377 0.574 -0.534 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.882 1.406 1.089 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.221 2.320 -1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.305 2.570 0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.835 2.750 -0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.232 4.400 -0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.364 3.036 -0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.493 3.639 0.697 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.079 4.863 0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.121 5.041 -0.947 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.658 4.857 0.739 1.00 0.00 H new ATOM 333 N ASN A 22 -2.318 -0.245 -1.756 1.00 0.00 N ATOM 334 CA ASN A 22 -3.277 -1.037 -2.581 1.00 0.00 C ATOM 335 C ASN A 22 -3.578 -2.401 -1.935 1.00 0.00 C ATOM 336 O ASN A 22 -4.566 -3.015 -2.291 1.00 0.00 O ATOM 337 CB ASN A 22 -2.649 -1.262 -3.960 1.00 0.00 C ATOM 338 CG ASN A 22 -2.760 0.006 -4.812 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.654 0.132 -5.623 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.882 0.961 -4.667 1.00 0.00 N ATOM 0 H ASN A 22 -1.363 -0.252 -2.115 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.215 -0.487 -2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.601 -1.542 -3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.148 -2.090 -4.463 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.950 1.807 -5.233 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.128 0.862 -3.987 1.00 0.00 H new ATOM 347 N GLY A 23 -2.759 -2.875 -1.017 1.00 0.00 N ATOM 348 CA GLY A 23 -2.978 -4.194 -0.344 1.00 0.00 C ATOM 349 C GLY A 23 -2.468 -5.350 -1.216 1.00 0.00 C ATOM 350 O GLY A 23 -2.973 -6.454 -1.116 1.00 0.00 O ATOM 0 H GLY A 23 -1.924 -2.383 -0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.464 -4.205 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.040 -4.330 -0.139 1.00 0.00 H new ATOM 354 N LYS A 24 -1.490 -5.111 -2.061 1.00 0.00 N ATOM 355 CA LYS A 24 -0.911 -6.148 -2.963 1.00 0.00 C ATOM 356 C LYS A 24 0.532 -6.525 -2.577 1.00 0.00 C ATOM 357 O LYS A 24 1.215 -7.155 -3.364 1.00 0.00 O ATOM 358 CB LYS A 24 -0.907 -5.522 -4.347 1.00 0.00 C ATOM 359 CG LYS A 24 -2.205 -5.814 -5.107 1.00 0.00 C ATOM 360 CD LYS A 24 -1.973 -5.584 -6.603 1.00 0.00 C ATOM 361 CE LYS A 24 -3.291 -5.598 -7.392 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.885 -6.970 -7.472 1.00 0.00 N ATOM 0 H LYS A 24 -1.054 -4.194 -2.161 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.497 -7.065 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.773 -4.444 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.059 -5.903 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.522 -6.842 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.005 -5.167 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.471 -4.628 -6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.309 -6.356 -6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.003 -4.922 -6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.114 -5.221 -8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.092 -7.201 -8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.211 -7.663 -7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.765 -7.000 -6.918 1.00 0.00 H new ATOM 376 N ALA A 25 0.989 -6.148 -1.403 1.00 0.00 N ATOM 377 CA ALA A 25 2.375 -6.439 -0.901 1.00 0.00 C ATOM 378 C ALA A 25 2.883 -7.853 -1.236 1.00 0.00 C ATOM 379 O ALA A 25 3.882 -7.972 -1.927 1.00 0.00 O ATOM 380 CB ALA A 25 2.425 -6.215 0.614 1.00 0.00 C ATOM 0 H ALA A 25 0.424 -5.621 -0.737 1.00 0.00 H new ATOM 0 HA ALA A 25 3.041 -5.750 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.430 -6.426 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.167 -5.180 0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.714 -6.880 1.104 1.00 0.00 H new ATOM 386 N LYS A 26 2.212 -8.884 -0.761 1.00 0.00 N ATOM 387 CA LYS A 26 2.596 -10.307 -1.014 1.00 0.00 C ATOM 388 C LYS A 26 2.728 -10.593 -2.520 1.00 0.00 C ATOM 389 O LYS A 26 3.587 -11.351 -2.927 1.00 0.00 O ATOM 390 CB LYS A 26 1.521 -11.225 -0.415 1.00 0.00 C ATOM 391 CG LYS A 26 2.070 -12.029 0.770 1.00 0.00 C ATOM 392 CD LYS A 26 1.415 -11.545 2.067 1.00 0.00 C ATOM 393 CE LYS A 26 1.810 -12.446 3.243 1.00 0.00 C ATOM 394 NZ LYS A 26 0.866 -13.596 3.375 1.00 0.00 N ATOM 0 H LYS A 26 1.377 -8.784 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 26 3.564 -10.493 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.670 -10.627 -0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.155 -11.908 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.872 -13.091 0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.152 -11.912 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.718 -10.518 2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.331 -11.541 1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.824 -12.818 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.813 -11.866 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.154 -14.191 4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.097 -13.238 3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.882 -14.161 2.502 1.00 0.00 H new ATOM 408 N GLN A 27 1.881 -9.985 -3.321 1.00 0.00 N ATOM 409 CA GLN A 27 1.879 -10.156 -4.814 1.00 0.00 C ATOM 410 C GLN A 27 3.193 -9.671 -5.434 1.00 0.00 C ATOM 411 O GLN A 27 3.713 -10.284 -6.349 1.00 0.00 O ATOM 412 CB GLN A 27 0.809 -9.265 -5.456 1.00 0.00 C ATOM 413 CG GLN A 27 -0.547 -9.411 -4.764 1.00 0.00 C ATOM 414 CD GLN A 27 -1.648 -9.559 -5.813 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.049 -8.596 -6.435 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.166 -10.732 -6.046 1.00 0.00 N ATOM 0 H GLN A 27 1.159 -9.349 -2.984 1.00 0.00 H new ATOM 0 HA GLN A 27 1.710 -11.218 -4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.129 -8.224 -5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.708 -9.522 -6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.539 -10.280 -4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.742 -8.540 -4.138 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.836 -11.547 -5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.901 -10.835 -6.745 1.00 0.00 H new ATOM 425 N TYR A 28 3.687 -8.566 -4.936 1.00 0.00 N ATOM 426 CA TYR A 28 4.936 -7.938 -5.431 1.00 0.00 C ATOM 427 C TYR A 28 6.169 -8.574 -4.768 1.00 0.00 C ATOM 428 O TYR A 28 6.631 -9.598 -5.243 1.00 0.00 O ATOM 429 CB TYR A 28 4.751 -6.449 -5.124 1.00 0.00 C ATOM 430 CG TYR A 28 3.601 -5.861 -5.916 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.581 -5.953 -7.312 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.557 -5.212 -5.251 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.524 -5.396 -8.039 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.501 -4.657 -5.977 1.00 0.00 C ATOM 435 CZ TYR A 28 1.483 -4.746 -7.370 1.00 0.00 C ATOM 436 OH TYR A 28 0.439 -4.191 -8.078 1.00 0.00 O ATOM 0 H TYR A 28 3.248 -8.055 -4.170 1.00 0.00 H new ATOM 0 HA TYR A 28 5.114 -8.087 -6.496 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.567 -6.316 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.669 -5.911 -5.358 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.384 -6.456 -7.830 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.567 -5.140 -4.173 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.512 -5.468 -9.117 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.696 -4.157 -5.459 1.00 0.00 H new ATOM 0 HH TYR A 28 0.296 -4.700 -8.903 1.00 0.00 H new ATOM 446 N ARG A 29 6.692 -7.995 -3.708 1.00 0.00 N ATOM 447 CA ARG A 29 7.888 -8.540 -2.998 1.00 0.00 C ATOM 448 C ARG A 29 8.044 -7.955 -1.585 1.00 0.00 C ATOM 449 O ARG A 29 9.143 -7.762 -1.090 1.00 0.00 O ATOM 450 CB ARG A 29 9.141 -8.344 -3.863 1.00 0.00 C ATOM 451 CG ARG A 29 9.359 -6.860 -4.196 1.00 0.00 C ATOM 452 CD ARG A 29 10.856 -6.567 -4.339 1.00 0.00 C ATOM 453 NE ARG A 29 11.069 -5.234 -4.981 1.00 0.00 N ATOM 454 CZ ARG A 29 12.267 -4.880 -5.368 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.749 -5.347 -6.492 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.971 -4.061 -4.629 1.00 0.00 N ATOM 0 H ARG A 29 6.322 -7.138 -3.296 1.00 0.00 H new ATOM 0 HA ARG A 29 7.744 -9.611 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.013 -8.734 -3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.042 -8.916 -4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.841 -6.607 -5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.932 -6.236 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.332 -6.585 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.330 -7.345 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 29 10.281 -4.601 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.191 -5.983 -7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.683 -5.074 -6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.585 -3.702 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.906 -3.782 -4.926 1.00 0.00 H new ATOM 470 N VAL A 30 6.939 -7.687 -0.940 1.00 0.00 N ATOM 471 CA VAL A 30 6.936 -7.126 0.442 1.00 0.00 C ATOM 472 C VAL A 30 5.938 -7.957 1.272 1.00 0.00 C ATOM 473 O VAL A 30 5.137 -7.443 2.023 1.00 0.00 O ATOM 474 CB VAL A 30 6.627 -5.611 0.394 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.232 -4.925 -0.831 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.138 -5.300 0.323 1.00 0.00 C ATOM 0 H VAL A 30 6.008 -7.840 -1.329 1.00 0.00 H new ATOM 0 HA VAL A 30 7.910 -7.200 0.925 1.00 0.00 H new ATOM 0 HB VAL A 30 7.061 -5.240 1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.984 -3.864 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.315 -5.045 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.829 -5.377 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.993 -4.220 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.715 -5.749 -0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.639 -5.708 1.202 1.00 0.00 H new ATOM 486 N SER A 31 6.005 -9.261 1.109 1.00 0.00 N ATOM 487 CA SER A 31 5.134 -10.269 1.798 1.00 0.00 C ATOM 488 C SER A 31 4.756 -9.897 3.243 1.00 0.00 C ATOM 489 O SER A 31 3.609 -10.054 3.624 1.00 0.00 O ATOM 490 CB SER A 31 5.835 -11.630 1.717 1.00 0.00 C ATOM 491 OG SER A 31 4.961 -12.669 2.143 1.00 0.00 O ATOM 0 H SER A 31 6.680 -9.693 0.478 1.00 0.00 H new ATOM 0 HA SER A 31 4.175 -10.300 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.160 -11.817 0.694 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.730 -11.622 2.339 1.00 0.00 H new ATOM 0 HG SER A 31 5.424 -13.531 2.083 1.00 0.00 H new ATOM 497 N ASP A 32 5.698 -9.412 4.014 1.00 0.00 N ATOM 498 CA ASP A 32 5.441 -9.010 5.439 1.00 0.00 C ATOM 499 C ASP A 32 6.412 -7.933 5.944 1.00 0.00 C ATOM 500 O ASP A 32 5.996 -7.039 6.657 1.00 0.00 O ATOM 501 CB ASP A 32 5.489 -10.236 6.356 1.00 0.00 C ATOM 502 CG ASP A 32 4.094 -10.507 6.935 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.722 -9.840 7.887 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.413 -11.381 6.419 1.00 0.00 O ATOM 0 H ASP A 32 6.661 -9.273 3.709 1.00 0.00 H new ATOM 0 HA ASP A 32 4.443 -8.572 5.464 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.836 -11.106 5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.202 -10.070 7.164 1.00 0.00 H new ATOM 509 N LYS A 33 7.669 -8.030 5.574 1.00 0.00 N ATOM 510 CA LYS A 33 8.757 -7.075 5.964 1.00 0.00 C ATOM 511 C LYS A 33 8.273 -5.618 5.885 1.00 0.00 C ATOM 512 O LYS A 33 8.317 -4.904 6.873 1.00 0.00 O ATOM 513 CB LYS A 33 9.929 -7.266 4.999 1.00 0.00 C ATOM 514 CG LYS A 33 10.554 -8.660 5.143 1.00 0.00 C ATOM 515 CD LYS A 33 10.453 -9.418 3.814 1.00 0.00 C ATOM 516 CE LYS A 33 11.789 -9.355 3.062 1.00 0.00 C ATOM 517 NZ LYS A 33 11.579 -9.637 1.610 1.00 0.00 N ATOM 0 H LYS A 33 8.003 -8.786 4.976 1.00 0.00 H new ATOM 0 HA LYS A 33 9.057 -7.278 6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.585 -7.124 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.686 -6.505 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.598 -8.571 5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.044 -9.217 5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.181 -10.457 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.662 -8.987 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.239 -8.370 3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.486 -10.079 3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.491 -9.591 1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.170 -10.586 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.930 -8.930 1.209 1.00 0.00 H new ATOM 531 N THR A 34 7.813 -5.201 4.724 1.00 0.00 N ATOM 532 CA THR A 34 7.307 -3.810 4.535 1.00 0.00 C ATOM 533 C THR A 34 5.829 -3.745 4.937 1.00 0.00 C ATOM 534 O THR A 34 5.369 -2.657 5.205 1.00 0.00 O ATOM 535 CB THR A 34 7.526 -3.316 3.092 1.00 0.00 C ATOM 536 OG1 THR A 34 8.347 -2.155 3.132 1.00 0.00 O ATOM 537 CG2 THR A 34 6.210 -2.974 2.375 1.00 0.00 C ATOM 0 H THR A 34 7.769 -5.783 3.887 1.00 0.00 H new ATOM 0 HA THR A 34 7.876 -3.140 5.180 1.00 0.00 H new ATOM 0 HB THR A 34 7.999 -4.123 2.532 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.991 -2.184 2.393 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.425 -2.632 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.578 -3.861 2.331 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.692 -2.186 2.922 1.00 0.00 H new ATOM 545 N VAL A 35 5.099 -4.843 4.986 1.00 0.00 N ATOM 546 CA VAL A 35 3.658 -4.803 5.379 1.00 0.00 C ATOM 547 C VAL A 35 3.600 -4.072 6.721 1.00 0.00 C ATOM 548 O VAL A 35 3.122 -2.963 6.762 1.00 0.00 O ATOM 549 CB VAL A 35 3.098 -6.232 5.462 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.602 -6.235 5.763 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.268 -6.910 4.111 1.00 0.00 C ATOM 0 H VAL A 35 5.452 -5.774 4.766 1.00 0.00 H new ATOM 0 HA VAL A 35 3.043 -4.279 4.647 1.00 0.00 H new ATOM 0 HB VAL A 35 3.637 -6.747 6.258 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.243 -7.263 5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.422 -5.740 6.717 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.071 -5.704 4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.873 -7.925 4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.727 -6.347 3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.326 -6.945 3.852 1.00 0.00 H new ATOM 561 N GLU A 36 4.083 -4.644 7.793 1.00 0.00 N ATOM 562 CA GLU A 36 4.041 -3.923 9.110 1.00 0.00 C ATOM 563 C GLU A 36 4.703 -2.528 9.016 1.00 0.00 C ATOM 564 O GLU A 36 4.191 -1.572 9.569 1.00 0.00 O ATOM 565 CB GLU A 36 4.692 -4.771 10.215 1.00 0.00 C ATOM 566 CG GLU A 36 6.128 -5.173 9.837 1.00 0.00 C ATOM 567 CD GLU A 36 6.657 -6.256 10.783 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.424 -7.427 10.523 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.293 -5.902 11.762 1.00 0.00 O ATOM 0 H GLU A 36 4.503 -5.573 7.819 1.00 0.00 H new ATOM 0 HA GLU A 36 2.994 -3.768 9.371 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.703 -4.209 11.149 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.095 -5.666 10.389 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.150 -5.538 8.810 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.778 -4.299 9.878 1.00 0.00 H new ATOM 576 N LYS A 37 5.818 -2.429 8.324 1.00 0.00 N ATOM 577 CA LYS A 37 6.594 -1.153 8.129 1.00 0.00 C ATOM 578 C LYS A 37 5.777 -0.038 7.443 1.00 0.00 C ATOM 579 O LYS A 37 5.593 1.045 7.971 1.00 0.00 O ATOM 580 CB LYS A 37 7.789 -1.495 7.224 1.00 0.00 C ATOM 581 CG LYS A 37 8.852 -0.394 7.239 1.00 0.00 C ATOM 582 CD LYS A 37 9.728 -0.521 5.989 1.00 0.00 C ATOM 583 CE LYS A 37 10.901 0.461 6.073 1.00 0.00 C ATOM 584 NZ LYS A 37 12.005 0.041 5.161 1.00 0.00 N ATOM 0 H LYS A 37 6.246 -3.230 7.859 1.00 0.00 H new ATOM 0 HA LYS A 37 6.884 -0.776 9.110 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.235 -2.434 7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.439 -1.647 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.377 0.586 7.266 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.465 -0.476 8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.102 -1.541 5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.136 -0.318 5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.563 1.463 5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.268 0.510 7.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.911 0.082 5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.835 -0.932 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.040 0.679 4.341 1.00 0.00 H new ATOM 598 N VAL A 38 5.321 -0.340 6.257 1.00 0.00 N ATOM 599 CA VAL A 38 4.523 0.577 5.389 1.00 0.00 C ATOM 600 C VAL A 38 3.031 0.564 5.742 1.00 0.00 C ATOM 601 O VAL A 38 2.418 1.617 5.693 1.00 0.00 O ATOM 602 CB VAL A 38 4.774 0.120 3.943 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.075 1.000 2.911 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.272 0.112 3.624 1.00 0.00 C ATOM 0 H VAL A 38 5.483 -1.251 5.827 1.00 0.00 H new ATOM 0 HA VAL A 38 4.833 1.612 5.535 1.00 0.00 H new ATOM 0 HB VAL A 38 4.361 -0.887 3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.290 0.627 1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.999 0.978 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.436 2.024 3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.423 -0.215 2.595 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.676 1.117 3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.785 -0.572 4.301 1.00 0.00 H new ATOM 614 N MET A 39 2.450 -0.571 6.089 1.00 0.00 N ATOM 615 CA MET A 39 0.991 -0.622 6.441 1.00 0.00 C ATOM 616 C MET A 39 0.758 0.217 7.695 1.00 0.00 C ATOM 617 O MET A 39 -0.243 0.904 7.784 1.00 0.00 O ATOM 618 CB MET A 39 0.481 -2.040 6.720 1.00 0.00 C ATOM 619 CG MET A 39 0.728 -2.997 5.548 1.00 0.00 C ATOM 620 SD MET A 39 -0.773 -3.184 4.554 1.00 0.00 S ATOM 621 CE MET A 39 0.021 -3.878 3.083 1.00 0.00 C ATOM 0 H MET A 39 2.932 -1.468 6.142 1.00 0.00 H new ATOM 0 HA MET A 39 0.446 -0.239 5.578 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.972 -2.430 7.612 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.587 -2.002 6.935 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.538 -2.617 4.926 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.045 -3.969 5.925 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.459 -3.480 2.189 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.077 -3.609 3.078 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.076 -4.964 3.095 1.00 0.00 H new ATOM 631 N ALA A 40 1.682 0.160 8.632 1.00 0.00 N ATOM 632 CA ALA A 40 1.581 0.945 9.901 1.00 0.00 C ATOM 633 C ALA A 40 1.396 2.435 9.575 1.00 0.00 C ATOM 634 O ALA A 40 0.763 3.125 10.345 1.00 0.00 O ATOM 635 CB ALA A 40 2.865 0.789 10.723 1.00 0.00 C ATOM 0 H ALA A 40 2.522 -0.415 8.563 1.00 0.00 H new ATOM 0 HA ALA A 40 0.729 0.573 10.470 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.779 1.365 11.644 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.016 -0.263 10.965 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.714 1.154 10.145 1.00 0.00 H new ATOM 641 N VAL A 41 1.931 2.906 8.466 1.00 0.00 N ATOM 642 CA VAL A 41 1.820 4.333 8.039 1.00 0.00 C ATOM 643 C VAL A 41 0.547 4.506 7.193 1.00 0.00 C ATOM 644 O VAL A 41 -0.203 5.435 7.427 1.00 0.00 O ATOM 645 CB VAL A 41 3.133 4.685 7.305 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.935 5.113 5.851 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.864 5.794 8.066 1.00 0.00 C ATOM 0 H VAL A 41 2.462 2.327 7.816 1.00 0.00 H new ATOM 0 HA VAL A 41 1.711 5.027 8.873 1.00 0.00 H new ATOM 0 HB VAL A 41 3.724 3.770 7.280 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.902 5.343 5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.462 4.304 5.295 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.299 5.998 5.815 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.790 6.042 7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.230 6.679 8.118 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.094 5.452 9.075 1.00 0.00 H new ATOM 657 N VAL A 42 0.286 3.644 6.236 1.00 0.00 N ATOM 658 CA VAL A 42 -0.945 3.767 5.386 1.00 0.00 C ATOM 659 C VAL A 42 -2.190 3.724 6.286 1.00 0.00 C ATOM 660 O VAL A 42 -3.099 4.515 6.102 1.00 0.00 O ATOM 661 CB VAL A 42 -0.974 2.647 4.330 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.262 2.701 3.500 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.222 2.800 3.384 1.00 0.00 C ATOM 0 H VAL A 42 0.882 2.849 6.005 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.935 4.719 4.856 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.929 1.692 4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.254 1.898 2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.123 2.582 4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.326 3.662 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.199 2.006 2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.170 3.768 2.886 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.148 2.735 3.955 1.00 0.00 H new ATOM 673 N ARG A 43 -2.226 2.822 7.241 1.00 0.00 N ATOM 674 CA ARG A 43 -3.377 2.696 8.169 1.00 0.00 C ATOM 675 C ARG A 43 -3.306 3.723 9.313 1.00 0.00 C ATOM 676 O ARG A 43 -4.320 3.995 9.929 1.00 0.00 O ATOM 677 CB ARG A 43 -3.412 1.263 8.700 1.00 0.00 C ATOM 678 CG ARG A 43 -3.986 0.312 7.643 1.00 0.00 C ATOM 679 CD ARG A 43 -5.165 -0.473 8.226 1.00 0.00 C ATOM 680 NE ARG A 43 -4.697 -1.757 8.831 1.00 0.00 N ATOM 681 CZ ARG A 43 -3.767 -1.772 9.751 1.00 0.00 C ATOM 682 NH1 ARG A 43 -4.015 -1.277 10.937 1.00 0.00 N ATOM 683 NH2 ARG A 43 -2.596 -2.286 9.469 1.00 0.00 N ATOM 0 H ARG A 43 -1.477 2.151 7.413 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.301 2.910 7.631 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.406 0.946 8.975 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.018 1.219 9.605 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.312 0.879 6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.212 -0.377 7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.670 0.128 8.982 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.894 -0.679 7.443 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.110 -2.637 8.521 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.932 -0.881 11.143 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.291 -1.288 11.656 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.417 -2.669 8.541 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.863 -2.304 10.178 1.00 0.00 H new ATOM 697 N GLU A 44 -2.149 4.288 9.585 1.00 0.00 N ATOM 698 CA GLU A 44 -1.979 5.307 10.668 1.00 0.00 C ATOM 699 C GLU A 44 -2.659 6.585 10.169 1.00 0.00 C ATOM 700 O GLU A 44 -3.442 7.198 10.871 1.00 0.00 O ATOM 701 CB GLU A 44 -0.475 5.511 10.935 1.00 0.00 C ATOM 702 CG GLU A 44 -0.087 6.952 11.299 1.00 0.00 C ATOM 703 CD GLU A 44 -0.484 7.303 12.741 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.124 6.766 13.655 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.389 8.106 12.911 1.00 0.00 O ATOM 0 H GLU A 44 -1.288 4.074 9.081 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.429 4.999 11.612 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.169 4.849 11.745 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.083 5.210 10.049 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.988 7.081 11.177 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.571 7.644 10.610 1.00 0.00 H new ATOM 712 N HIS A 45 -2.346 6.958 8.952 1.00 0.00 N ATOM 713 CA HIS A 45 -2.915 8.171 8.305 1.00 0.00 C ATOM 714 C HIS A 45 -4.268 7.854 7.643 1.00 0.00 C ATOM 715 O HIS A 45 -4.995 8.765 7.293 1.00 0.00 O ATOM 716 CB HIS A 45 -1.873 8.625 7.286 1.00 0.00 C ATOM 717 CG HIS A 45 -0.568 8.878 7.999 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.369 9.921 8.891 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.620 8.194 7.963 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.893 9.828 9.346 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.543 8.794 8.812 1.00 0.00 N ATOM 0 H HIS A 45 -1.691 6.446 8.361 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.118 8.961 9.028 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.741 7.863 6.518 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.209 9.531 6.782 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.054 10.629 9.154 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.811 7.317 7.362 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.329 10.511 10.060 1.00 0.00 H new ATOM 729 N ASN A 46 -4.591 6.585 7.479 1.00 0.00 N ATOM 730 CA ASN A 46 -5.867 6.106 6.857 1.00 0.00 C ATOM 731 C ASN A 46 -5.926 6.509 5.379 1.00 0.00 C ATOM 732 O ASN A 46 -6.906 7.035 4.873 1.00 0.00 O ATOM 733 CB ASN A 46 -7.054 6.668 7.631 1.00 0.00 C ATOM 734 CG ASN A 46 -8.338 5.891 7.313 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.494 4.755 7.715 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.284 6.445 6.602 1.00 0.00 N ATOM 0 H ASN A 46 -3.979 5.823 7.771 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.907 5.018 6.904 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.851 6.619 8.701 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.190 7.720 7.381 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.136 5.925 6.393 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.170 7.398 6.256 1.00 0.00 H new ATOM 743 N TYR A 47 -4.848 6.241 4.700 1.00 0.00 N ATOM 744 CA TYR A 47 -4.730 6.556 3.247 1.00 0.00 C ATOM 745 C TYR A 47 -5.311 5.389 2.438 1.00 0.00 C ATOM 746 O TYR A 47 -4.839 4.269 2.526 1.00 0.00 O ATOM 747 CB TYR A 47 -3.264 6.800 2.885 1.00 0.00 C ATOM 748 CG TYR A 47 -3.142 7.406 1.505 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.910 8.520 1.146 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.250 6.847 0.584 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.787 9.073 -0.133 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.124 7.399 -0.696 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.894 8.513 -1.055 1.00 0.00 C ATOM 754 OH TYR A 47 -2.769 9.059 -2.317 1.00 0.00 O ATOM 0 H TYR A 47 -4.019 5.804 5.102 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.288 7.462 3.012 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.810 7.465 3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.714 5.859 2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.598 8.953 1.857 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.657 5.988 0.861 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.381 9.932 -0.409 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.434 6.967 -1.406 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.106 8.550 -2.829 1.00 0.00 H new