USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 98 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 11 GLN : amide:sc= 0.374 K(o=0.37,f=-2.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 130:sc= -0.024 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -78:sc= 0.539 USER MOD Single : A 25 SER OG : rot 110:sc= 0 USER MOD Single : A 26 SER OG : rot -40:sc= 0.454 USER MOD Single : A 31 SER OG : rot 78:sc= 0.408 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.31) USER MOD Single : A 43 THR OG1 : rot 80:sc= 0.552 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 53 THR OG1 : rot 68:sc= 0.634 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N GLN A 11 48.375 -6.971 -3.043 1.00 0.00 N ATOM 93 CA GLN A 11 47.559 -5.997 -3.730 1.00 0.00 C ATOM 94 C GLN A 11 46.101 -6.051 -3.360 1.00 0.00 C ATOM 95 O GLN A 11 45.492 -4.998 -3.167 1.00 0.00 O ATOM 96 CB GLN A 11 47.722 -6.066 -5.264 1.00 0.00 C ATOM 97 CG GLN A 11 47.039 -4.949 -6.075 1.00 0.00 C ATOM 98 CD GLN A 11 47.647 -3.588 -5.707 1.00 0.00 C ATOM 99 OE1 GLN A 11 48.858 -3.366 -5.696 1.00 0.00 O ATOM 100 NE2 GLN A 11 46.756 -2.626 -5.356 1.00 0.00 N ATOM 0 HA GLN A 11 47.939 -5.036 -3.384 1.00 0.00 H new ATOM 0 HB2 GLN A 11 48.787 -6.054 -5.495 1.00 0.00 H new ATOM 0 HB3 GLN A 11 47.332 -7.024 -5.606 1.00 0.00 H new ATOM 0 HG2 GLN A 11 47.162 -5.135 -7.142 1.00 0.00 H new ATOM 0 HG3 GLN A 11 45.968 -4.945 -5.874 1.00 0.00 H new ATOM 0 HE21 GLN A 11 45.756 -2.827 -5.371 1.00 0.00 H new ATOM 0 HE22 GLN A 11 47.086 -1.702 -5.078 1.00 0.00 H new ATOM 104 N ASP A 12 45.532 -7.266 -3.193 1.00 0.00 N ATOM 105 CA ASP A 12 44.145 -7.435 -2.832 1.00 0.00 C ATOM 106 C ASP A 12 43.885 -6.907 -1.453 1.00 0.00 C ATOM 107 O ASP A 12 42.854 -6.272 -1.228 1.00 0.00 O ATOM 108 CB ASP A 12 43.691 -8.906 -2.887 1.00 0.00 C ATOM 109 CG ASP A 12 43.541 -9.392 -4.330 1.00 0.00 C ATOM 110 OD1 ASP A 12 43.519 -8.581 -5.295 1.00 0.00 O ATOM 111 OD2 ASP A 12 43.437 -10.635 -4.483 1.00 0.00 O ATOM 0 H ASP A 12 46.038 -8.144 -3.309 1.00 0.00 H new ATOM 0 HA ASP A 12 43.572 -6.871 -3.568 1.00 0.00 H new ATOM 0 HB2 ASP A 12 44.415 -9.531 -2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 12 42.741 -9.014 -2.365 1.00 0.00 H new ATOM 113 N LEU A 13 44.844 -7.118 -0.515 1.00 0.00 N ATOM 114 CA LEU A 13 44.743 -6.659 0.847 1.00 0.00 C ATOM 115 C LEU A 13 44.791 -5.150 0.863 1.00 0.00 C ATOM 116 O LEU A 13 43.997 -4.529 1.570 1.00 0.00 O ATOM 117 CB LEU A 13 45.878 -7.218 1.741 1.00 0.00 C ATOM 118 CG LEU A 13 45.821 -6.850 3.244 1.00 0.00 C ATOM 119 CD1 LEU A 13 44.550 -7.379 3.935 1.00 0.00 C ATOM 120 CD2 LEU A 13 47.114 -7.261 3.963 1.00 0.00 C ATOM 0 H LEU A 13 45.710 -7.620 -0.711 1.00 0.00 H new ATOM 0 HA LEU A 13 43.798 -7.021 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 13 45.875 -8.305 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 13 46.830 -6.870 1.341 1.00 0.00 H new ATOM 0 HG LEU A 13 45.752 -5.764 3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 13 44.562 -7.093 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 13 43.670 -6.954 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 44.518 -8.466 3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 13 47.046 -6.991 5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 13 47.254 -8.338 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 13 47.961 -6.746 3.510 1.00 0.00 H new ATOM 122 N ARG A 14 45.678 -4.544 0.031 1.00 0.00 N ATOM 123 CA ARG A 14 45.854 -3.114 -0.081 1.00 0.00 C ATOM 124 C ARG A 14 44.581 -2.487 -0.568 1.00 0.00 C ATOM 125 O ARG A 14 44.163 -1.471 -0.015 1.00 0.00 O ATOM 126 CB ARG A 14 46.901 -2.713 -1.141 1.00 0.00 C ATOM 127 CG ARG A 14 48.376 -2.962 -0.831 1.00 0.00 C ATOM 128 CD ARG A 14 49.224 -2.700 -2.080 1.00 0.00 C ATOM 129 NE ARG A 14 50.673 -2.871 -1.758 1.00 0.00 N ATOM 130 CZ ARG A 14 51.612 -2.962 -2.753 1.00 0.00 C ATOM 131 NH1 ARG A 14 51.263 -2.995 -4.074 1.00 0.00 N ATOM 132 NH2 ARG A 14 52.934 -3.024 -2.424 1.00 0.00 N ATOM 0 H ARG A 14 46.296 -5.071 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 14 46.164 -2.783 0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.661 -3.243 -2.063 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.779 -1.649 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.700 -2.312 -0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.517 -3.989 -0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 14 48.936 -3.387 -2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.041 -1.691 -2.449 1.00 0.00 H new ATOM 0 HE ARG A 14 50.968 -2.921 -0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 14 50.280 -2.952 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 14 51.985 -3.063 -4.791 1.00 0.00 H new ATOM 0 HH21 ARG A 14 53.217 -3.003 -1.444 1.00 0.00 H new ATOM 0 HH22 ARG A 14 53.639 -3.092 -3.158 1.00 0.00 H new ATOM 139 N LYS A 15 43.916 -3.115 -1.572 1.00 0.00 N ATOM 140 CA LYS A 15 42.688 -2.615 -2.142 1.00 0.00 C ATOM 141 C LYS A 15 41.581 -2.631 -1.136 1.00 0.00 C ATOM 142 O LYS A 15 40.849 -1.649 -1.038 1.00 0.00 O ATOM 143 CB LYS A 15 42.187 -3.416 -3.361 1.00 0.00 C ATOM 144 CG LYS A 15 43.015 -3.260 -4.637 1.00 0.00 C ATOM 145 CD LYS A 15 42.468 -4.077 -5.809 1.00 0.00 C ATOM 146 CE LYS A 15 43.323 -4.006 -7.075 1.00 0.00 C ATOM 147 NZ LYS A 15 42.706 -4.809 -8.152 1.00 0.00 N ATOM 0 H LYS A 15 44.238 -3.986 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 15 42.935 -1.603 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 15 42.160 -4.472 -3.093 1.00 0.00 H new ATOM 0 HB3 LYS A 15 41.162 -3.115 -3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 15 43.044 -2.207 -4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 15 44.042 -3.565 -4.437 1.00 0.00 H new ATOM 0 HD2 LYS A 15 42.380 -5.119 -5.501 1.00 0.00 H new ATOM 0 HD3 LYS A 15 41.462 -3.728 -6.043 1.00 0.00 H new ATOM 0 HE2 LYS A 15 43.425 -2.969 -7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 15 44.327 -4.375 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 43.295 -4.754 -9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 42.631 -5.800 -7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 41.757 -4.439 -8.361 1.00 0.00 H new ATOM 152 N ARG A 16 41.483 -3.718 -0.330 1.00 0.00 N ATOM 153 CA ARG A 16 40.459 -3.862 0.678 1.00 0.00 C ATOM 154 C ARG A 16 40.593 -2.822 1.754 1.00 0.00 C ATOM 155 O ARG A 16 39.590 -2.233 2.164 1.00 0.00 O ATOM 156 CB ARG A 16 40.462 -5.264 1.322 1.00 0.00 C ATOM 157 CG ARG A 16 39.890 -6.351 0.400 1.00 0.00 C ATOM 158 CD ARG A 16 39.619 -7.695 1.088 1.00 0.00 C ATOM 159 NE ARG A 16 40.923 -8.368 1.386 1.00 0.00 N ATOM 160 CZ ARG A 16 41.512 -9.227 0.492 1.00 0.00 C ATOM 161 NH1 ARG A 16 40.907 -9.587 -0.682 1.00 0.00 N ATOM 162 NH2 ARG A 16 42.734 -9.756 0.788 1.00 0.00 N ATOM 0 H ARG A 16 42.125 -4.509 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 16 39.509 -3.723 0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 16 41.483 -5.529 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 16 39.881 -5.235 2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 16 38.960 -5.987 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 16 40.585 -6.513 -0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 16 39.058 -7.539 2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 16 39.007 -8.329 0.446 1.00 0.00 H new ATOM 0 HE ARG A 16 41.385 -8.183 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 16 39.987 -9.214 -0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 16 41.376 -10.228 -1.322 1.00 0.00 H new ATOM 0 HH21 ARG A 16 43.197 -9.512 1.663 1.00 0.00 H new ATOM 0 HH22 ARG A 16 43.185 -10.396 0.134 1.00 0.00 H new ATOM 169 N ILE A 17 41.846 -2.534 2.183 1.00 0.00 N ATOM 170 CA ILE A 17 42.106 -1.553 3.208 1.00 0.00 C ATOM 171 C ILE A 17 41.765 -0.172 2.707 1.00 0.00 C ATOM 172 O ILE A 17 41.049 0.546 3.402 1.00 0.00 O ATOM 173 CB ILE A 17 43.543 -1.634 3.721 1.00 0.00 C ATOM 174 CG1 ILE A 17 43.788 -3.001 4.401 1.00 0.00 C ATOM 175 CG2 ILE A 17 43.908 -0.442 4.631 1.00 0.00 C ATOM 176 CD1 ILE A 17 42.912 -3.308 5.624 1.00 0.00 C ATOM 0 H ILE A 17 42.685 -2.984 1.817 1.00 0.00 H new ATOM 0 HA ILE A 17 41.463 -1.773 4.060 1.00 0.00 H new ATOM 0 HB ILE A 17 44.215 -1.562 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.633 -3.786 3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 17 44.833 -3.052 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 17 44.939 -0.545 4.970 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.801 0.488 4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 17 43.242 -0.426 5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.170 -4.291 6.019 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.081 -2.553 6.392 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.862 -3.299 5.331 1.00 0.00 H new ATOM 178 N VAL A 18 42.193 0.181 1.470 1.00 0.00 N ATOM 179 CA VAL A 18 41.958 1.486 0.883 1.00 0.00 C ATOM 180 C VAL A 18 40.484 1.717 0.638 1.00 0.00 C ATOM 181 O VAL A 18 40.010 2.835 0.858 1.00 0.00 O ATOM 182 CB VAL A 18 42.801 1.731 -0.372 1.00 0.00 C ATOM 183 CG1 VAL A 18 42.425 3.034 -1.117 1.00 0.00 C ATOM 184 CG2 VAL A 18 44.276 1.794 0.076 1.00 0.00 C ATOM 0 H VAL A 18 42.714 -0.451 0.862 1.00 0.00 H new ATOM 0 HA VAL A 18 42.289 2.227 1.611 1.00 0.00 H new ATOM 0 HB VAL A 18 42.619 0.920 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 18 43.060 3.147 -1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 18 41.381 2.988 -1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 18 42.569 3.887 -0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 18 44.913 1.968 -0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 18 44.405 2.608 0.790 1.00 0.00 H new ATOM 0 HG23 VAL A 18 44.554 0.851 0.547 1.00 0.00 H new ATOM 186 N ASP A 19 39.722 0.671 0.228 1.00 0.00 N ATOM 187 CA ASP A 19 38.304 0.804 -0.026 1.00 0.00 C ATOM 188 C ASP A 19 37.573 1.145 1.239 1.00 0.00 C ATOM 189 O ASP A 19 36.740 2.053 1.236 1.00 0.00 O ATOM 190 CB ASP A 19 37.640 -0.469 -0.602 1.00 0.00 C ATOM 191 CG ASP A 19 37.992 -0.715 -2.073 1.00 0.00 C ATOM 192 OD1 ASP A 19 38.543 0.183 -2.766 1.00 0.00 O ATOM 193 OD2 ASP A 19 37.683 -1.845 -2.532 1.00 0.00 O ATOM 0 H ASP A 19 40.088 -0.268 0.072 1.00 0.00 H new ATOM 0 HA ASP A 19 38.231 1.596 -0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 19 37.948 -1.332 -0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 19 36.558 -0.384 -0.502 1.00 0.00 H new ATOM 195 N LEU A 20 37.924 0.459 2.354 1.00 0.00 N ATOM 196 CA LEU A 20 37.324 0.677 3.649 1.00 0.00 C ATOM 197 C LEU A 20 37.688 2.033 4.187 1.00 0.00 C ATOM 198 O LEU A 20 36.837 2.714 4.753 1.00 0.00 O ATOM 199 CB LEU A 20 37.798 -0.345 4.705 1.00 0.00 C ATOM 200 CG LEU A 20 37.313 -1.797 4.498 1.00 0.00 C ATOM 201 CD1 LEU A 20 38.017 -2.755 5.474 1.00 0.00 C ATOM 202 CD2 LEU A 20 35.780 -1.908 4.571 1.00 0.00 C ATOM 0 H LEU A 20 38.642 -0.265 2.356 1.00 0.00 H new ATOM 0 HA LEU A 20 36.251 0.578 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.888 -0.344 4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.465 -0.007 5.686 1.00 0.00 H new ATOM 0 HG LEU A 20 37.591 -2.100 3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.659 -3.771 5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 20 39.094 -2.718 5.307 1.00 0.00 H new ATOM 0 HD13 LEU A 20 37.798 -2.456 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.483 -2.946 4.420 1.00 0.00 H new ATOM 0 HD22 LEU A 20 35.437 -1.571 5.549 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.333 -1.286 3.796 1.00 0.00 H new ATOM 204 N TYR A 21 38.953 2.457 3.960 1.00 0.00 N ATOM 205 CA TYR A 21 39.541 3.698 4.402 1.00 0.00 C ATOM 206 C TYR A 21 38.798 4.864 3.802 1.00 0.00 C ATOM 207 O TYR A 21 38.440 5.796 4.523 1.00 0.00 O ATOM 208 CB TYR A 21 41.025 3.729 3.920 1.00 0.00 C ATOM 209 CG TYR A 21 41.875 4.902 4.299 1.00 0.00 C ATOM 210 CD1 TYR A 21 42.543 4.915 5.528 1.00 0.00 C ATOM 211 CD2 TYR A 21 42.043 5.987 3.425 1.00 0.00 C ATOM 212 CE1 TYR A 21 43.350 5.997 5.894 1.00 0.00 C ATOM 213 CE2 TYR A 21 42.847 7.073 3.782 1.00 0.00 C ATOM 214 CZ TYR A 21 43.495 7.080 5.022 1.00 0.00 C ATOM 215 OH TYR A 21 44.307 8.175 5.388 1.00 0.00 O ATOM 0 H TYR A 21 39.614 1.890 3.428 1.00 0.00 H new ATOM 0 HA TYR A 21 39.487 3.770 5.488 1.00 0.00 H new ATOM 0 HB2 TYR A 21 41.514 2.830 4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 21 41.022 3.660 2.832 1.00 0.00 H new ATOM 0 HD1 TYR A 21 42.434 4.079 6.203 1.00 0.00 H new ATOM 0 HD2 TYR A 21 41.546 5.983 2.466 1.00 0.00 H new ATOM 0 HE1 TYR A 21 43.859 5.996 6.846 1.00 0.00 H new ATOM 0 HE2 TYR A 21 42.968 7.904 3.103 1.00 0.00 H new ATOM 0 HH TYR A 21 44.929 8.379 4.659 1.00 0.00 H new ATOM 218 N LYS A 22 38.521 4.818 2.477 1.00 0.00 N ATOM 219 CA LYS A 22 37.834 5.888 1.804 1.00 0.00 C ATOM 220 C LYS A 22 36.363 5.960 2.096 1.00 0.00 C ATOM 221 O LYS A 22 35.828 7.067 2.195 1.00 0.00 O ATOM 222 CB LYS A 22 38.006 5.875 0.276 1.00 0.00 C ATOM 223 CG LYS A 22 39.414 6.253 -0.196 1.00 0.00 C ATOM 224 CD LYS A 22 39.528 6.333 -1.718 1.00 0.00 C ATOM 225 CE LYS A 22 40.925 6.681 -2.229 1.00 0.00 C ATOM 226 NZ LYS A 22 40.895 6.833 -3.699 1.00 0.00 N ATOM 0 H LYS A 22 38.774 4.037 1.872 1.00 0.00 H new ATOM 0 HA LYS A 22 38.323 6.770 2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 22 37.763 4.880 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 22 37.288 6.566 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 22 39.691 7.215 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 22 40.127 5.519 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 22 39.227 5.376 -2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.824 7.080 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 41.273 7.604 -1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 22 41.630 5.899 -1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 41.847 7.070 -4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.581 5.942 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 40.235 7.595 -3.956 1.00 0.00 H new ATOM 231 N SER A 23 35.685 4.795 2.229 1.00 0.00 N ATOM 232 CA SER A 23 34.267 4.767 2.475 1.00 0.00 C ATOM 233 C SER A 23 33.801 4.981 3.890 1.00 0.00 C ATOM 234 O SER A 23 32.840 5.723 4.105 1.00 0.00 O ATOM 235 CB SER A 23 33.630 3.456 1.957 1.00 0.00 C ATOM 236 OG SER A 23 34.152 2.323 2.639 1.00 0.00 O ATOM 0 H SER A 23 36.119 3.874 2.166 1.00 0.00 H new ATOM 0 HA SER A 23 33.930 5.643 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.549 3.497 2.090 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.816 3.357 0.888 1.00 0.00 H new ATOM 0 HG SER A 23 35.034 2.100 2.275 1.00 0.00 H new ATOM 239 N GLY A 24 34.484 4.366 4.882 1.00 0.00 N ATOM 240 CA GLY A 24 34.076 4.477 6.254 1.00 0.00 C ATOM 241 C GLY A 24 35.224 4.646 7.180 1.00 0.00 C ATOM 242 O GLY A 24 35.901 5.677 7.176 1.00 0.00 O ATOM 0 H GLY A 24 35.316 3.794 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 24 33.400 5.326 6.361 1.00 0.00 H new ATOM 0 HA3 GLY A 24 33.515 3.586 6.536 1.00 0.00 H new ATOM 244 N SER A 25 35.432 3.606 8.021 1.00 0.00 N ATOM 245 CA SER A 25 36.471 3.594 9.011 1.00 0.00 C ATOM 246 C SER A 25 37.821 3.574 8.363 1.00 0.00 C ATOM 247 O SER A 25 38.144 2.698 7.555 1.00 0.00 O ATOM 248 CB SER A 25 36.323 2.401 9.974 1.00 0.00 C ATOM 249 OG SER A 25 37.356 2.396 10.945 1.00 0.00 O ATOM 0 H SER A 25 34.866 2.758 8.011 1.00 0.00 H new ATOM 0 HA SER A 25 36.375 4.509 9.595 1.00 0.00 H new ATOM 0 HB2 SER A 25 35.354 2.449 10.470 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.346 1.469 9.409 1.00 0.00 H new ATOM 0 HG SER A 25 36.981 2.620 11.822 1.00 0.00 H new ATOM 252 N SER A 26 38.615 4.599 8.729 1.00 0.00 N ATOM 253 CA SER A 26 39.931 4.757 8.203 1.00 0.00 C ATOM 254 C SER A 26 40.979 4.100 9.038 1.00 0.00 C ATOM 255 O SER A 26 41.686 3.214 8.555 1.00 0.00 O ATOM 256 CB SER A 26 40.291 6.246 8.026 1.00 0.00 C ATOM 257 OG SER A 26 39.441 6.827 7.050 1.00 0.00 O ATOM 0 H SER A 26 38.339 5.321 9.394 1.00 0.00 H new ATOM 0 HA SER A 26 39.916 4.262 7.232 1.00 0.00 H new ATOM 0 HB2 SER A 26 40.185 6.772 8.975 1.00 0.00 H new ATOM 0 HB3 SER A 26 41.333 6.345 7.721 1.00 0.00 H new ATOM 0 HG SER A 26 39.308 6.194 6.313 1.00 0.00 H new ATOM 260 N LEU A 27 41.065 4.489 10.331 1.00 0.00 N ATOM 261 CA LEU A 27 42.070 3.917 11.180 1.00 0.00 C ATOM 262 C LEU A 27 41.543 2.821 12.036 1.00 0.00 C ATOM 263 O LEU A 27 42.340 2.022 12.525 1.00 0.00 O ATOM 264 CB LEU A 27 42.827 4.947 12.049 1.00 0.00 C ATOM 265 CG LEU A 27 43.613 6.012 11.242 1.00 0.00 C ATOM 266 CD1 LEU A 27 44.262 7.035 12.181 1.00 0.00 C ATOM 267 CD2 LEU A 27 44.627 5.397 10.257 1.00 0.00 C ATOM 0 H LEU A 27 40.458 5.178 10.776 1.00 0.00 H new ATOM 0 HA LEU A 27 42.793 3.497 10.481 1.00 0.00 H new ATOM 0 HB2 LEU A 27 42.111 5.454 12.696 1.00 0.00 H new ATOM 0 HB3 LEU A 27 43.522 4.415 12.699 1.00 0.00 H new ATOM 0 HG LEU A 27 42.890 6.539 10.620 1.00 0.00 H new ATOM 0 HD11 LEU A 27 44.808 7.773 11.593 1.00 0.00 H new ATOM 0 HD12 LEU A 27 43.489 7.536 12.764 1.00 0.00 H new ATOM 0 HD13 LEU A 27 44.951 6.525 12.854 1.00 0.00 H new ATOM 0 HD21 LEU A 27 45.145 6.194 9.723 1.00 0.00 H new ATOM 0 HD22 LEU A 27 45.353 4.799 10.808 1.00 0.00 H new ATOM 0 HD23 LEU A 27 44.102 4.763 9.543 1.00 0.00 H new ATOM 269 N GLY A 28 40.203 2.715 12.199 1.00 0.00 N ATOM 270 CA GLY A 28 39.610 1.675 13.004 1.00 0.00 C ATOM 271 C GLY A 28 39.765 0.347 12.325 1.00 0.00 C ATOM 272 O GLY A 28 40.049 -0.647 12.992 1.00 0.00 O ATOM 0 H GLY A 28 39.528 3.350 11.773 1.00 0.00 H new ATOM 0 HA2 GLY A 28 40.085 1.648 13.985 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.553 1.888 13.167 1.00 0.00 H new ATOM 274 N ALA A 29 39.620 0.323 10.977 1.00 0.00 N ATOM 275 CA ALA A 29 39.745 -0.873 10.186 1.00 0.00 C ATOM 276 C ALA A 29 41.163 -1.378 10.192 1.00 0.00 C ATOM 277 O ALA A 29 41.390 -2.586 10.292 1.00 0.00 O ATOM 278 CB ALA A 29 39.338 -0.638 8.723 1.00 0.00 C ATOM 0 H ALA A 29 39.411 1.156 10.426 1.00 0.00 H new ATOM 0 HA ALA A 29 39.077 -1.607 10.637 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.447 -1.566 8.161 1.00 0.00 H new ATOM 0 HB2 ALA A 29 38.299 -0.310 8.683 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.978 0.128 8.286 1.00 0.00 H new ATOM 280 N ILE A 30 42.144 -0.443 10.138 1.00 0.00 N ATOM 281 CA ILE A 30 43.544 -0.777 10.115 1.00 0.00 C ATOM 282 C ILE A 30 43.978 -1.270 11.472 1.00 0.00 C ATOM 283 O ILE A 30 44.568 -2.343 11.546 1.00 0.00 O ATOM 284 CB ILE A 30 44.400 0.407 9.664 1.00 0.00 C ATOM 285 CG1 ILE A 30 44.095 0.745 8.190 1.00 0.00 C ATOM 286 CG2 ILE A 30 45.904 0.087 9.832 1.00 0.00 C ATOM 287 CD1 ILE A 30 44.690 2.069 7.699 1.00 0.00 C ATOM 0 H ILE A 30 41.960 0.560 10.110 1.00 0.00 H new ATOM 0 HA ILE A 30 43.691 -1.574 9.386 1.00 0.00 H new ATOM 0 HB ILE A 30 44.157 1.268 10.287 1.00 0.00 H new ATOM 0 HG12 ILE A 30 44.471 -0.062 7.561 1.00 0.00 H new ATOM 0 HG13 ILE A 30 43.014 0.776 8.055 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.497 0.942 9.506 1.00 0.00 H new ATOM 0 HG22 ILE A 30 46.116 -0.123 10.880 1.00 0.00 H new ATOM 0 HG23 ILE A 30 46.160 -0.784 9.229 1.00 0.00 H new ATOM 0 HD11 ILE A 30 44.424 2.222 6.653 1.00 0.00 H new ATOM 0 HD12 ILE A 30 44.295 2.890 8.298 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.775 2.038 7.796 1.00 0.00 H new ATOM 289 N SER A 31 43.610 -0.563 12.566 1.00 0.00 N ATOM 290 CA SER A 31 44.000 -0.900 13.915 1.00 0.00 C ATOM 291 C SER A 31 43.471 -2.225 14.362 1.00 0.00 C ATOM 292 O SER A 31 44.172 -2.954 15.066 1.00 0.00 O ATOM 293 CB SER A 31 43.537 0.146 14.948 1.00 0.00 C ATOM 294 OG SER A 31 44.193 1.387 14.730 1.00 0.00 O ATOM 0 H SER A 31 43.023 0.269 12.512 1.00 0.00 H new ATOM 0 HA SER A 31 45.089 -0.930 13.874 1.00 0.00 H new ATOM 0 HB2 SER A 31 42.458 0.282 14.878 1.00 0.00 H new ATOM 0 HB3 SER A 31 43.749 -0.211 15.956 1.00 0.00 H new ATOM 0 HG SER A 31 43.769 1.854 13.979 1.00 0.00 H new ATOM 297 N LYS A 32 42.227 -2.567 13.970 1.00 0.00 N ATOM 298 CA LYS A 32 41.652 -3.821 14.367 1.00 0.00 C ATOM 299 C LYS A 32 42.190 -5.003 13.616 1.00 0.00 C ATOM 300 O LYS A 32 42.524 -6.010 14.244 1.00 0.00 O ATOM 301 CB LYS A 32 40.121 -3.841 14.241 1.00 0.00 C ATOM 302 CG LYS A 32 39.424 -2.924 15.245 1.00 0.00 C ATOM 303 CD LYS A 32 37.903 -2.957 15.143 1.00 0.00 C ATOM 304 CE LYS A 32 37.216 -1.956 16.068 1.00 0.00 C ATOM 305 NZ LYS A 32 35.754 -2.095 15.952 1.00 0.00 N ATOM 0 H LYS A 32 41.626 -1.985 13.386 1.00 0.00 H new ATOM 0 HA LYS A 32 41.941 -3.910 15.414 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.842 -3.542 13.231 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.764 -4.861 14.382 1.00 0.00 H new ATOM 0 HG2 LYS A 32 39.719 -3.212 16.254 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.769 -1.901 15.092 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.610 -2.751 14.114 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.551 -3.961 15.380 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.526 -2.126 17.099 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.516 -0.941 15.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.289 -1.412 16.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.465 -1.912 14.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.475 -3.060 16.221 1.00 0.00 H new ATOM 310 N ARG A 33 42.298 -4.906 12.267 1.00 0.00 N ATOM 311 CA ARG A 33 42.759 -6.017 11.480 1.00 0.00 C ATOM 312 C ARG A 33 44.249 -6.122 11.325 1.00 0.00 C ATOM 313 O ARG A 33 44.829 -7.153 11.667 1.00 0.00 O ATOM 314 CB ARG A 33 42.062 -5.997 10.097 1.00 0.00 C ATOM 315 CG ARG A 33 42.381 -7.132 9.122 1.00 0.00 C ATOM 316 CD ARG A 33 41.511 -7.050 7.870 1.00 0.00 C ATOM 317 NE ARG A 33 41.876 -8.175 6.955 1.00 0.00 N ATOM 318 CZ ARG A 33 41.232 -8.367 5.759 1.00 0.00 C ATOM 319 NH1 ARG A 33 40.211 -7.552 5.347 1.00 0.00 N ATOM 320 NH2 ARG A 33 41.588 -9.428 4.976 1.00 0.00 N ATOM 0 H ARG A 33 42.069 -4.069 11.731 1.00 0.00 H new ATOM 0 HA ARG A 33 42.483 -6.910 12.040 1.00 0.00 H new ATOM 0 HB2 ARG A 33 40.985 -5.992 10.265 1.00 0.00 H new ATOM 0 HB3 ARG A 33 42.313 -5.055 9.609 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.433 -7.087 8.840 1.00 0.00 H new ATOM 0 HG3 ARG A 33 42.224 -8.092 9.614 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.456 -7.109 8.139 1.00 0.00 H new ATOM 0 HD3 ARG A 33 41.659 -6.093 7.369 1.00 0.00 H new ATOM 0 HE ARG A 33 42.622 -8.815 7.227 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.909 -6.775 5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.753 -7.722 4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.324 -10.064 5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 33 41.118 -9.584 4.084 1.00 0.00 H new ATOM 327 N LEU A 34 44.898 -5.045 10.835 1.00 0.00 N ATOM 328 CA LEU A 34 46.322 -5.005 10.598 1.00 0.00 C ATOM 329 C LEU A 34 47.115 -4.724 11.842 1.00 0.00 C ATOM 330 O LEU A 34 48.252 -5.181 11.973 1.00 0.00 O ATOM 331 CB LEU A 34 46.714 -3.941 9.546 1.00 0.00 C ATOM 332 CG LEU A 34 46.150 -4.168 8.120 1.00 0.00 C ATOM 333 CD1 LEU A 34 46.523 -2.989 7.211 1.00 0.00 C ATOM 334 CD2 LEU A 34 46.537 -5.529 7.513 1.00 0.00 C ATOM 0 H LEU A 34 44.423 -4.175 10.595 1.00 0.00 H new ATOM 0 HA LEU A 34 46.563 -6.002 10.230 1.00 0.00 H new ATOM 0 HB2 LEU A 34 46.378 -2.966 9.899 1.00 0.00 H new ATOM 0 HB3 LEU A 34 47.802 -3.900 9.485 1.00 0.00 H new ATOM 0 HG LEU A 34 45.064 -4.207 8.204 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.122 -3.159 6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.104 -2.069 7.618 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.608 -2.901 7.156 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.107 -5.618 6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 34 47.623 -5.603 7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.155 -6.331 8.145 1.00 0.00 H new ATOM 336 N ALA A 35 46.514 -3.939 12.768 1.00 0.00 N ATOM 337 CA ALA A 35 47.039 -3.488 14.031 1.00 0.00 C ATOM 338 C ALA A 35 48.005 -2.360 13.840 1.00 0.00 C ATOM 339 O ALA A 35 47.692 -1.232 14.224 1.00 0.00 O ATOM 340 CB ALA A 35 47.641 -4.584 14.948 1.00 0.00 C ATOM 0 H ALA A 35 45.569 -3.588 12.614 1.00 0.00 H new ATOM 0 HA ALA A 35 46.161 -3.138 14.573 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.004 -4.128 15.869 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.874 -5.321 15.186 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.468 -5.074 14.435 1.00 0.00 H new ATOM 342 N VAL A 36 49.177 -2.627 13.218 1.00 0.00 N ATOM 343 CA VAL A 36 50.176 -1.613 13.000 1.00 0.00 C ATOM 344 C VAL A 36 50.271 -1.393 11.505 1.00 0.00 C ATOM 345 O VAL A 36 50.603 -2.340 10.784 1.00 0.00 O ATOM 346 CB VAL A 36 51.554 -1.997 13.545 1.00 0.00 C ATOM 347 CG1 VAL A 36 52.579 -0.878 13.266 1.00 0.00 C ATOM 348 CG2 VAL A 36 51.457 -2.328 15.047 1.00 0.00 C ATOM 0 H VAL A 36 49.433 -3.549 12.865 1.00 0.00 H new ATOM 0 HA VAL A 36 49.876 -0.712 13.534 1.00 0.00 H new ATOM 0 HB VAL A 36 51.905 -2.892 13.031 1.00 0.00 H new ATOM 0 HG11 VAL A 36 53.552 -1.169 13.661 1.00 0.00 H new ATOM 0 HG12 VAL A 36 52.657 -0.716 12.191 1.00 0.00 H new ATOM 0 HG13 VAL A 36 52.253 0.043 13.749 1.00 0.00 H new ATOM 0 HG21 VAL A 36 52.443 -2.600 15.424 1.00 0.00 H new ATOM 0 HG22 VAL A 36 51.089 -1.457 15.589 1.00 0.00 H new ATOM 0 HG23 VAL A 36 50.770 -3.162 15.192 1.00 0.00 H new ATOM 350 N PRO A 37 49.960 -0.196 10.997 1.00 0.00 N ATOM 351 CA PRO A 37 50.039 0.110 9.586 1.00 0.00 C ATOM 352 C PRO A 37 51.439 0.123 9.034 1.00 0.00 C ATOM 353 O PRO A 37 51.625 -0.354 7.912 1.00 0.00 O ATOM 354 CB PRO A 37 49.335 1.459 9.406 1.00 0.00 C ATOM 355 CG PRO A 37 49.335 2.103 10.804 1.00 0.00 C ATOM 356 CD PRO A 37 49.407 0.914 11.774 1.00 0.00 C ATOM 0 HA PRO A 37 49.554 -0.680 9.013 1.00 0.00 H new ATOM 0 HB2 PRO A 37 49.860 2.084 8.684 1.00 0.00 H new ATOM 0 HB3 PRO A 37 48.319 1.327 9.033 1.00 0.00 H new ATOM 0 HG2 PRO A 37 50.185 2.773 10.933 1.00 0.00 H new ATOM 0 HG3 PRO A 37 48.435 2.696 10.968 1.00 0.00 H new ATOM 0 HD2 PRO A 37 50.039 1.145 12.631 1.00 0.00 H new ATOM 0 HD3 PRO A 37 48.420 0.666 12.164 1.00 0.00 H new ATOM 357 N ARG A 38 52.429 0.644 9.808 1.00 0.00 N ATOM 358 CA ARG A 38 53.788 0.875 9.368 1.00 0.00 C ATOM 359 C ARG A 38 53.881 1.767 8.152 1.00 0.00 C ATOM 360 O ARG A 38 52.892 2.338 7.686 1.00 0.00 O ATOM 361 CB ARG A 38 54.580 -0.437 9.115 1.00 0.00 C ATOM 362 CG ARG A 38 54.896 -1.215 10.384 1.00 0.00 C ATOM 363 CD ARG A 38 55.667 -2.513 10.154 1.00 0.00 C ATOM 364 NE ARG A 38 55.863 -3.146 11.494 1.00 0.00 N ATOM 365 CZ ARG A 38 56.912 -2.811 12.314 1.00 0.00 C ATOM 366 NH1 ARG A 38 57.884 -1.935 11.918 1.00 0.00 N ATOM 367 NH2 ARG A 38 56.972 -3.350 13.567 1.00 0.00 N ATOM 0 H ARG A 38 52.275 0.915 10.779 1.00 0.00 H new ATOM 0 HA ARG A 38 54.252 1.397 10.205 1.00 0.00 H new ATOM 0 HB2 ARG A 38 54.005 -1.074 8.443 1.00 0.00 H new ATOM 0 HB3 ARG A 38 55.513 -0.195 8.606 1.00 0.00 H new ATOM 0 HG2 ARG A 38 55.474 -0.577 11.052 1.00 0.00 H new ATOM 0 HG3 ARG A 38 53.962 -1.448 10.895 1.00 0.00 H new ATOM 0 HD2 ARG A 38 55.114 -3.178 9.490 1.00 0.00 H new ATOM 0 HD3 ARG A 38 56.627 -2.313 9.678 1.00 0.00 H new ATOM 0 HE ARG A 38 55.196 -3.850 11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 38 57.842 -1.511 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 38 58.651 -1.705 12.549 1.00 0.00 H new ATOM 0 HH21 ARG A 38 56.244 -3.991 13.882 1.00 0.00 H new ATOM 0 HH22 ARG A 38 57.745 -3.111 14.188 1.00 0.00 H new ATOM 374 N SER A 39 55.110 1.902 7.606 1.00 0.00 N ATOM 375 CA SER A 39 55.403 2.688 6.441 1.00 0.00 C ATOM 376 C SER A 39 54.744 2.102 5.225 1.00 0.00 C ATOM 377 O SER A 39 54.365 2.850 4.327 1.00 0.00 O ATOM 378 CB SER A 39 56.923 2.804 6.183 1.00 0.00 C ATOM 379 OG SER A 39 57.495 1.532 5.903 1.00 0.00 O ATOM 0 H SER A 39 55.934 1.443 7.994 1.00 0.00 H new ATOM 0 HA SER A 39 55.009 3.686 6.632 1.00 0.00 H new ATOM 0 HB2 SER A 39 57.102 3.479 5.346 1.00 0.00 H new ATOM 0 HB3 SER A 39 57.410 3.241 7.055 1.00 0.00 H new ATOM 0 HG SER A 39 58.456 1.634 5.742 1.00 0.00 H new ATOM 382 N SER A 40 54.558 0.758 5.201 1.00 0.00 N ATOM 383 CA SER A 40 53.970 0.058 4.095 1.00 0.00 C ATOM 384 C SER A 40 52.565 0.502 3.819 1.00 0.00 C ATOM 385 O SER A 40 52.267 0.811 2.666 1.00 0.00 O ATOM 386 CB SER A 40 53.936 -1.462 4.327 1.00 0.00 C ATOM 387 OG SER A 40 55.258 -1.977 4.375 1.00 0.00 O ATOM 0 H SER A 40 54.825 0.147 5.973 1.00 0.00 H new ATOM 0 HA SER A 40 54.606 0.294 3.242 1.00 0.00 H new ATOM 0 HB2 SER A 40 53.417 -1.684 5.259 1.00 0.00 H new ATOM 0 HB3 SER A 40 53.377 -1.948 3.527 1.00 0.00 H new ATOM 0 HG SER A 40 55.227 -2.945 4.525 1.00 0.00 H new ATOM 390 N VAL A 41 51.688 0.578 4.849 1.00 0.00 N ATOM 391 CA VAL A 41 50.330 1.009 4.637 1.00 0.00 C ATOM 392 C VAL A 41 50.277 2.511 4.584 1.00 0.00 C ATOM 393 O VAL A 41 49.561 3.042 3.741 1.00 0.00 O ATOM 394 CB VAL A 41 49.351 0.440 5.657 1.00 0.00 C ATOM 395 CG1 VAL A 41 47.921 1.000 5.495 1.00 0.00 C ATOM 396 CG2 VAL A 41 49.362 -1.093 5.511 1.00 0.00 C ATOM 0 H VAL A 41 51.915 0.344 5.816 1.00 0.00 H new ATOM 0 HA VAL A 41 50.004 0.608 3.677 1.00 0.00 H new ATOM 0 HB VAL A 41 49.669 0.738 6.656 1.00 0.00 H new ATOM 0 HG11 VAL A 41 47.270 0.558 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 41 47.938 2.083 5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 41 47.545 0.755 4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 41 48.670 -1.532 6.229 1.00 0.00 H new ATOM 0 HG22 VAL A 41 49.057 -1.364 4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 41 50.367 -1.469 5.700 1.00 0.00 H new ATOM 398 N GLN A 42 51.072 3.220 5.425 1.00 0.00 N ATOM 399 CA GLN A 42 51.054 4.662 5.469 1.00 0.00 C ATOM 400 C GLN A 42 51.435 5.358 4.205 1.00 0.00 C ATOM 401 O GLN A 42 50.786 6.344 3.868 1.00 0.00 O ATOM 402 CB GLN A 42 51.845 5.288 6.637 1.00 0.00 C ATOM 403 CG GLN A 42 51.199 5.107 8.023 1.00 0.00 C ATOM 404 CD GLN A 42 49.859 5.855 8.099 1.00 0.00 C ATOM 405 OE1 GLN A 42 49.747 7.022 7.720 1.00 0.00 O ATOM 406 NE2 GLN A 42 48.801 5.169 8.606 1.00 0.00 N ATOM 0 H GLN A 42 51.729 2.791 6.077 1.00 0.00 H new ATOM 0 HA GLN A 42 49.991 4.836 5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 42 52.843 4.851 6.657 1.00 0.00 H new ATOM 0 HB3 GLN A 42 51.967 6.354 6.445 1.00 0.00 H new ATOM 0 HG2 GLN A 42 51.041 4.047 8.221 1.00 0.00 H new ATOM 0 HG3 GLN A 42 51.873 5.478 8.795 1.00 0.00 H new ATOM 0 HE21 GLN A 42 48.919 4.204 8.913 1.00 0.00 H new ATOM 0 HE22 GLN A 42 47.889 5.620 8.679 1.00 0.00 H new ATOM 410 N THR A 43 52.437 4.857 3.452 1.00 0.00 N ATOM 411 CA THR A 43 52.861 5.483 2.221 1.00 0.00 C ATOM 412 C THR A 43 51.775 5.352 1.176 1.00 0.00 C ATOM 413 O THR A 43 51.469 6.333 0.495 1.00 0.00 O ATOM 414 CB THR A 43 54.169 4.903 1.719 1.00 0.00 C ATOM 415 OG1 THR A 43 55.175 5.128 2.696 1.00 0.00 O ATOM 416 CG2 THR A 43 54.624 5.573 0.407 1.00 0.00 C ATOM 0 H THR A 43 52.959 4.014 3.693 1.00 0.00 H new ATOM 0 HA THR A 43 53.035 6.540 2.420 1.00 0.00 H new ATOM 0 HB THR A 43 54.015 3.840 1.536 1.00 0.00 H new ATOM 0 HG1 THR A 43 55.096 4.458 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 43 55.565 5.130 0.080 1.00 0.00 H new ATOM 0 HG22 THR A 43 53.865 5.422 -0.361 1.00 0.00 H new ATOM 0 HG23 THR A 43 54.764 6.641 0.573 1.00 0.00 H new ATOM 419 N ILE A 44 51.135 4.159 1.092 1.00 0.00 N ATOM 420 CA ILE A 44 50.089 3.874 0.136 1.00 0.00 C ATOM 421 C ILE A 44 48.873 4.722 0.441 1.00 0.00 C ATOM 422 O ILE A 44 48.312 5.325 -0.478 1.00 0.00 O ATOM 423 CB ILE A 44 49.753 2.386 0.144 1.00 0.00 C ATOM 424 CG1 ILE A 44 50.973 1.615 -0.398 1.00 0.00 C ATOM 425 CG2 ILE A 44 48.474 2.066 -0.670 1.00 0.00 C ATOM 426 CD1 ILE A 44 50.902 0.105 -0.194 1.00 0.00 C ATOM 0 H ILE A 44 51.350 3.372 1.704 1.00 0.00 H new ATOM 0 HA ILE A 44 50.435 4.126 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 44 49.537 2.075 1.166 1.00 0.00 H new ATOM 0 HG12 ILE A 44 51.075 1.822 -1.463 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.872 1.994 0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 44 48.278 0.994 -0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 44 47.627 2.605 -0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 44 48.616 2.374 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 44 51.799 -0.360 -0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 44 50.833 -0.115 0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 44 50.023 -0.290 -0.704 1.00 0.00 H new ATOM 428 N VAL A 45 48.490 4.834 1.739 1.00 0.00 N ATOM 429 CA VAL A 45 47.334 5.601 2.132 1.00 0.00 C ATOM 430 C VAL A 45 47.521 7.074 1.976 1.00 0.00 C ATOM 431 O VAL A 45 46.542 7.744 1.665 1.00 0.00 O ATOM 432 CB VAL A 45 46.709 5.288 3.491 1.00 0.00 C ATOM 433 CG1 VAL A 45 46.264 3.816 3.490 1.00 0.00 C ATOM 434 CG2 VAL A 45 47.601 5.684 4.684 1.00 0.00 C ATOM 0 H VAL A 45 48.983 4.392 2.515 1.00 0.00 H new ATOM 0 HA VAL A 45 46.601 5.247 1.407 1.00 0.00 H new ATOM 0 HB VAL A 45 45.828 5.913 3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 45 45.814 3.571 4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 45 45.533 3.657 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 45 47.129 3.175 3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 45 47.095 5.433 5.616 1.00 0.00 H new ATOM 0 HG22 VAL A 45 48.546 5.143 4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 45 47.795 6.756 4.653 1.00 0.00 H new ATOM 436 N ARG A 46 48.759 7.610 2.160 1.00 0.00 N ATOM 437 CA ARG A 46 49.005 9.029 2.018 1.00 0.00 C ATOM 438 C ARG A 46 48.727 9.502 0.618 1.00 0.00 C ATOM 439 O ARG A 46 48.112 10.553 0.432 1.00 0.00 O ATOM 440 CB ARG A 46 50.438 9.480 2.376 1.00 0.00 C ATOM 441 CG ARG A 46 50.752 9.530 3.879 1.00 0.00 C ATOM 442 CD ARG A 46 52.061 10.263 4.206 1.00 0.00 C ATOM 443 NE ARG A 46 53.234 9.453 3.741 1.00 0.00 N ATOM 444 CZ ARG A 46 53.879 8.558 4.559 1.00 0.00 C ATOM 445 NH1 ARG A 46 53.538 8.399 5.875 1.00 0.00 N ATOM 446 NH2 ARG A 46 54.910 7.816 4.055 1.00 0.00 N ATOM 0 H ARG A 46 49.584 7.063 2.406 1.00 0.00 H new ATOM 0 HA ARG A 46 48.319 9.477 2.737 1.00 0.00 H new ATOM 0 HB2 ARG A 46 51.145 8.804 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 46 50.606 10.470 1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 46 49.930 10.022 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 46 50.808 8.512 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 46 52.070 11.241 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 46 52.131 10.437 5.280 1.00 0.00 H new ATOM 0 HE ARG A 46 53.565 9.571 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 46 52.783 8.955 6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 46 54.039 7.725 6.454 1.00 0.00 H new ATOM 0 HH21 ARG A 46 55.192 7.930 3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 46 55.397 7.148 4.652 1.00 0.00 H new ATOM 453 N LYS A 47 49.143 8.701 -0.388 1.00 0.00 N ATOM 454 CA LYS A 47 48.958 8.988 -1.788 1.00 0.00 C ATOM 455 C LYS A 47 47.501 8.852 -2.132 1.00 0.00 C ATOM 456 O LYS A 47 46.939 9.736 -2.784 1.00 0.00 O ATOM 457 CB LYS A 47 49.784 8.008 -2.642 1.00 0.00 C ATOM 458 CG LYS A 47 51.283 8.274 -2.484 1.00 0.00 C ATOM 459 CD LYS A 47 52.199 7.306 -3.223 1.00 0.00 C ATOM 460 CE LYS A 47 53.675 7.596 -2.962 1.00 0.00 C ATOM 461 NZ LYS A 47 54.514 6.540 -3.552 1.00 0.00 N ATOM 0 H LYS A 47 49.627 7.819 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 47 49.292 10.005 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 47 49.559 6.983 -2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 47 49.502 8.106 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 47 51.494 9.285 -2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 47 51.530 8.244 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 47 51.971 6.286 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 47 52.002 7.367 -4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 47 53.943 8.563 -3.387 1.00 0.00 H new ATOM 0 HE3 LYS A 47 53.857 7.658 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 55.516 6.749 -3.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 54.268 5.623 -3.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 54.352 6.501 -4.579 1.00 0.00 H new ATOM 466 N TYR A 48 46.845 7.768 -1.638 1.00 0.00 N ATOM 467 CA TYR A 48 45.448 7.534 -1.897 1.00 0.00 C ATOM 468 C TYR A 48 44.525 8.536 -1.289 1.00 0.00 C ATOM 469 O TYR A 48 43.497 8.834 -1.892 1.00 0.00 O ATOM 470 CB TYR A 48 44.935 6.114 -1.592 1.00 0.00 C ATOM 471 CG TYR A 48 45.238 5.265 -2.783 1.00 0.00 C ATOM 472 CD1 TYR A 48 46.224 4.276 -2.749 1.00 0.00 C ATOM 473 CD2 TYR A 48 44.514 5.460 -3.968 1.00 0.00 C ATOM 474 CE1 TYR A 48 46.486 3.493 -3.880 1.00 0.00 C ATOM 475 CE2 TYR A 48 44.772 4.684 -5.099 1.00 0.00 C ATOM 476 CZ TYR A 48 45.760 3.698 -5.058 1.00 0.00 C ATOM 477 OH TYR A 48 46.014 2.917 -6.207 1.00 0.00 O ATOM 0 H TYR A 48 47.287 7.055 -1.058 1.00 0.00 H new ATOM 0 HA TYR A 48 45.423 7.655 -2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 48 45.420 5.714 -0.702 1.00 0.00 H new ATOM 0 HB3 TYR A 48 43.863 6.127 -1.393 1.00 0.00 H new ATOM 0 HD1 TYR A 48 46.789 4.114 -1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 48 43.747 6.220 -4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 48 47.249 2.730 -3.843 1.00 0.00 H new ATOM 0 HE2 TYR A 48 44.208 4.846 -6.006 1.00 0.00 H new ATOM 0 HH TYR A 48 45.416 3.196 -6.931 1.00 0.00 H new ATOM 480 N LYS A 49 44.882 9.105 -0.112 1.00 0.00 N ATOM 481 CA LYS A 49 44.085 10.091 0.576 1.00 0.00 C ATOM 482 C LYS A 49 44.040 11.334 -0.272 1.00 0.00 C ATOM 483 O LYS A 49 42.975 11.940 -0.406 1.00 0.00 O ATOM 484 CB LYS A 49 44.642 10.425 1.976 1.00 0.00 C ATOM 485 CG LYS A 49 43.775 11.368 2.814 1.00 0.00 C ATOM 486 CD LYS A 49 44.295 11.571 4.236 1.00 0.00 C ATOM 487 CE LYS A 49 43.431 12.522 5.063 1.00 0.00 C ATOM 488 NZ LYS A 49 44.000 12.666 6.417 1.00 0.00 N ATOM 0 H LYS A 49 45.748 8.873 0.374 1.00 0.00 H new ATOM 0 HA LYS A 49 43.085 9.685 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 49 44.776 9.494 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 49 45.629 10.872 1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.717 12.335 2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 49 42.761 10.972 2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 49 44.345 10.605 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 49 45.312 11.960 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 49 43.377 13.496 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 49 42.412 12.140 5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 43.408 13.314 6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 44.029 11.736 6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 44.964 13.049 6.349 1.00 0.00 H new ATOM 493 N HIS A 50 45.182 11.695 -0.913 1.00 0.00 N ATOM 494 CA HIS A 50 45.283 12.846 -1.778 1.00 0.00 C ATOM 495 C HIS A 50 44.391 12.654 -2.979 1.00 0.00 C ATOM 496 O HIS A 50 43.674 13.582 -3.352 1.00 0.00 O ATOM 497 CB HIS A 50 46.732 13.090 -2.272 1.00 0.00 C ATOM 498 CG HIS A 50 46.885 14.255 -3.217 1.00 0.00 C ATOM 499 ND1 HIS A 50 46.783 15.575 -2.843 1.00 0.00 N ATOM 500 CD2 HIS A 50 47.096 14.269 -4.563 1.00 0.00 C ATOM 501 CE1 HIS A 50 46.935 16.316 -3.971 1.00 0.00 C ATOM 502 NE2 HIS A 50 47.125 15.567 -5.041 1.00 0.00 N ATOM 0 H HIS A 50 46.055 11.174 -0.827 1.00 0.00 H new ATOM 0 HA HIS A 50 44.974 13.714 -1.195 1.00 0.00 H new ATOM 0 HB2 HIS A 50 47.374 13.254 -1.407 1.00 0.00 H new ATOM 0 HB3 HIS A 50 47.090 12.188 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 50 47.223 13.387 -5.173 1.00 0.00 H new ATOM 0 HE1 HIS A 50 46.904 17.395 -3.990 1.00 0.00 H new ATOM 0 HE2 HIS A 50 47.262 15.876 -6.003 1.00 0.00 H new ATOM 504 N HIS A 51 44.386 11.429 -3.565 1.00 0.00 N ATOM 505 CA HIS A 51 43.576 11.132 -4.724 1.00 0.00 C ATOM 506 C HIS A 51 42.111 11.088 -4.386 1.00 0.00 C ATOM 507 O HIS A 51 41.278 11.489 -5.202 1.00 0.00 O ATOM 508 CB HIS A 51 43.948 9.796 -5.396 1.00 0.00 C ATOM 509 CG HIS A 51 45.283 9.848 -6.080 1.00 0.00 C ATOM 510 ND1 HIS A 51 45.589 10.721 -7.101 1.00 0.00 N ATOM 511 CD2 HIS A 51 46.413 9.122 -5.865 1.00 0.00 C ATOM 512 CE1 HIS A 51 46.879 10.484 -7.447 1.00 0.00 C ATOM 513 NE2 HIS A 51 47.421 9.523 -6.723 1.00 0.00 N ATOM 0 H HIS A 51 44.945 10.642 -3.234 1.00 0.00 H new ATOM 0 HA HIS A 51 43.779 11.946 -5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 51 43.959 9.006 -4.645 1.00 0.00 H new ATOM 0 HB3 HIS A 51 43.180 9.533 -6.124 1.00 0.00 H new ATOM 0 HD2 HIS A 51 46.510 8.340 -5.126 1.00 0.00 H new ATOM 0 HE1 HIS A 51 47.402 11.020 -8.225 1.00 0.00 H new ATOM 0 HE2 HIS A 51 48.371 9.157 -6.783 1.00 0.00 H new ATOM 515 N GLY A 52 41.776 10.630 -3.156 1.00 0.00 N ATOM 516 CA GLY A 52 40.431 10.533 -2.662 1.00 0.00 C ATOM 517 C GLY A 52 39.863 11.891 -2.393 1.00 0.00 C ATOM 518 O GLY A 52 38.649 12.067 -2.521 1.00 0.00 O ATOM 0 H GLY A 52 42.473 10.315 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 52 39.809 10.011 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 52 40.417 9.941 -1.747 1.00 0.00 H new ATOM 520 N THR A 53 40.725 12.870 -2.005 1.00 0.00 N ATOM 521 CA THR A 53 40.261 14.204 -1.733 1.00 0.00 C ATOM 522 C THR A 53 40.071 14.890 -3.066 1.00 0.00 C ATOM 523 O THR A 53 38.943 15.257 -3.403 1.00 0.00 O ATOM 524 CB THR A 53 41.236 14.995 -0.872 1.00 0.00 C ATOM 525 OG1 THR A 53 41.455 14.329 0.365 1.00 0.00 O ATOM 526 CG2 THR A 53 40.650 16.390 -0.569 1.00 0.00 C ATOM 0 H THR A 53 41.729 12.735 -1.883 1.00 0.00 H new ATOM 0 HA THR A 53 39.329 14.153 -1.170 1.00 0.00 H new ATOM 0 HB THR A 53 42.176 15.086 -1.416 1.00 0.00 H new ATOM 0 HG1 THR A 53 41.948 13.497 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 53 41.351 16.953 0.047 1.00 0.00 H new ATOM 0 HG22 THR A 53 40.479 16.924 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 53 39.705 16.280 -0.036 1.00 0.00 H new ATOM 529 N THR A 54 41.155 15.022 -3.874 1.00 0.00 N ATOM 530 CA THR A 54 41.074 15.667 -5.163 1.00 0.00 C ATOM 531 C THR A 54 42.162 15.095 -6.034 1.00 0.00 C ATOM 532 O THR A 54 43.347 15.349 -5.801 1.00 0.00 O ATOM 533 CB THR A 54 41.253 17.184 -5.115 1.00 0.00 C ATOM 534 OG1 THR A 54 40.292 17.767 -4.247 1.00 0.00 O ATOM 535 CG2 THR A 54 41.060 17.792 -6.524 1.00 0.00 C ATOM 0 H THR A 54 42.086 14.682 -3.634 1.00 0.00 H new ATOM 0 HA THR A 54 40.072 15.481 -5.550 1.00 0.00 H new ATOM 0 HB THR A 54 42.260 17.391 -4.752 1.00 0.00 H new ATOM 0 HG1 THR A 54 40.419 18.739 -4.224 1.00 0.00 H new ATOM 0 HG21 THR A 54 41.190 18.873 -6.475 1.00 0.00 H new ATOM 0 HG22 THR A 54 41.796 17.368 -7.207 1.00 0.00 H new ATOM 0 HG23 THR A 54 40.057 17.564 -6.885 1.00 0.00 H new