USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 371 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 18 CYS SG : rot -141:sc= 0.766 USER MOD Set 1.2: A 21 CYS SG : rot -97:sc= 0.841 USER MOD Set 1.3: A 44 CYS SG : rot -85:sc= 0.316 USER MOD Set 1.4: A 47 CYS SG : rot 67:sc= 0.864 USER MOD Set 2.1: A 3 CYS SG : rot -144:sc= 0.0172 USER MOD Set 2.2: A 6 CYS SG : rot -105:sc= 0.698 USER MOD Set 2.3: A 26 HIS : no HD1:sc= 0.245 K(o=1.1,f=-1.9!) USER MOD Set 2.4: A 29 CYS SG : rot 128:sc= 0.0957 USER MOD Single : A 1 ALA N :NH3+ -177:sc= 2.32 (180deg=2.27) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -151:sc= 0.257 (180deg=-0.616) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= 1.29 (180deg=1.05) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 1.57 (180deg=1.09) USER MOD Single : A 22 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc=-0.000696 (180deg=-0.117) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.977 K(o=0.98,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.0104 X(o=-0.01,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.010 9.669 -3.048 1.00 0.00 N ATOM 2 CA ALA A 1 3.372 9.313 -4.327 1.00 0.00 C ATOM 3 C ALA A 1 3.437 7.797 -4.547 1.00 0.00 C ATOM 4 O ALA A 1 3.356 7.041 -3.579 1.00 0.00 O ATOM 5 CB ALA A 1 3.976 10.136 -5.473 1.00 0.00 C ATOM 0 H1 ALA A 1 3.915 10.692 -2.886 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.548 9.151 -2.274 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.018 9.416 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 1 2.313 9.570 -4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.494 9.861 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.818 11.197 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.045 9.935 -5.542 1.00 0.00 H new ATOM 13 N ARG A 2 3.573 7.347 -5.802 1.00 0.00 N ATOM 14 CA ARG A 2 3.575 5.933 -6.147 1.00 0.00 C ATOM 15 C ARG A 2 4.859 5.287 -5.628 1.00 0.00 C ATOM 16 O ARG A 2 5.950 5.787 -5.884 1.00 0.00 O ATOM 17 CB ARG A 2 3.481 5.757 -7.668 1.00 0.00 C ATOM 18 CG ARG A 2 2.136 6.239 -8.228 1.00 0.00 C ATOM 19 CD ARG A 2 2.087 5.996 -9.740 1.00 0.00 C ATOM 20 NE ARG A 2 0.799 6.415 -10.309 1.00 0.00 N ATOM 21 CZ ARG A 2 0.470 6.317 -11.608 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.340 5.820 -12.499 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.740 6.722 -12.018 1.00 0.00 N ATOM 0 H ARG A 2 3.685 7.964 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 2 2.712 5.451 -5.687 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.290 6.309 -8.146 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.621 4.706 -7.919 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.318 5.711 -7.739 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.003 7.300 -8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.896 6.543 -10.224 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.250 4.938 -9.945 1.00 0.00 H new ATOM 0 HE ARG A 2 0.105 6.808 -9.673 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.263 5.511 -12.193 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.079 5.750 -13.483 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.406 7.102 -11.345 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.995 6.650 -13.003 1.00 0.00 H new ATOM 37 N CYS A 3 4.718 4.181 -4.893 1.00 0.00 N ATOM 38 CA CYS A 3 5.809 3.505 -4.212 1.00 0.00 C ATOM 39 C CYS A 3 5.423 2.037 -4.050 1.00 0.00 C ATOM 40 O CYS A 3 4.282 1.745 -3.703 1.00 0.00 O ATOM 41 CB CYS A 3 6.061 4.173 -2.855 1.00 0.00 C ATOM 42 SG CYS A 3 7.206 3.283 -1.770 1.00 0.00 S ATOM 0 H CYS A 3 3.816 3.725 -4.756 1.00 0.00 H new ATOM 0 HA CYS A 3 6.733 3.572 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.451 5.176 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.108 4.286 -2.339 1.00 0.00 H new ATOM 0 HG CYS A 3 6.820 3.409 -0.535 1.00 0.00 H new ATOM 47 N LYS A 4 6.369 1.123 -4.300 1.00 0.00 N ATOM 48 CA LYS A 4 6.166 -0.317 -4.179 1.00 0.00 C ATOM 49 C LYS A 4 5.628 -0.660 -2.788 1.00 0.00 C ATOM 50 O LYS A 4 4.608 -1.335 -2.656 1.00 0.00 O ATOM 51 CB LYS A 4 7.491 -1.042 -4.483 1.00 0.00 C ATOM 52 CG LYS A 4 7.342 -2.478 -5.011 1.00 0.00 C ATOM 53 CD LYS A 4 6.665 -3.494 -4.076 1.00 0.00 C ATOM 54 CE LYS A 4 7.345 -3.661 -2.711 1.00 0.00 C ATOM 55 NZ LYS A 4 8.726 -4.159 -2.829 1.00 0.00 N ATOM 0 H LYS A 4 7.312 1.373 -4.597 1.00 0.00 H new ATOM 0 HA LYS A 4 5.422 -0.653 -4.901 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.047 -0.458 -5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.091 -1.066 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.774 -2.441 -5.941 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.335 -2.854 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.631 -3.188 -3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.637 -4.463 -4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.350 -2.703 -2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.763 -4.352 -2.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.143 -4.255 -1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.722 -5.086 -3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.290 -3.488 -3.389 1.00 0.00 H new ATOM 69 N VAL A 5 6.322 -0.171 -1.757 1.00 0.00 N ATOM 70 CA VAL A 5 6.114 -0.548 -0.368 1.00 0.00 C ATOM 71 C VAL A 5 4.772 -0.013 0.136 1.00 0.00 C ATOM 72 O VAL A 5 3.854 -0.794 0.374 1.00 0.00 O ATOM 73 CB VAL A 5 7.315 -0.066 0.468 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.126 -0.299 1.972 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.588 -0.793 0.017 1.00 0.00 C ATOM 0 H VAL A 5 7.065 0.518 -1.876 1.00 0.00 H new ATOM 0 HA VAL A 5 6.060 -1.632 -0.270 1.00 0.00 H new ATOM 0 HB VAL A 5 7.398 1.008 0.303 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.004 0.060 2.509 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.244 0.241 2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.996 -1.364 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.434 -0.448 0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.462 -1.867 0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.774 -0.581 -1.036 1.00 0.00 H new ATOM 85 N CYS A 6 4.664 1.311 0.303 1.00 0.00 N ATOM 86 CA CYS A 6 3.536 1.940 0.978 1.00 0.00 C ATOM 87 C CYS A 6 2.467 2.425 -0.006 1.00 0.00 C ATOM 88 O CYS A 6 1.279 2.323 0.291 1.00 0.00 O ATOM 89 CB CYS A 6 4.037 3.066 1.888 1.00 0.00 C ATOM 90 SG CYS A 6 4.896 4.441 1.081 1.00 0.00 S ATOM 0 H CYS A 6 5.364 1.974 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 6 3.047 1.189 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.183 3.470 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.709 2.632 2.628 1.00 0.00 H new ATOM 0 HG CYS A 6 6.174 4.340 1.296 1.00 0.00 H new ATOM 95 N ARG A 7 2.886 2.969 -1.157 1.00 0.00 N ATOM 96 CA ARG A 7 2.022 3.635 -2.127 1.00 0.00 C ATOM 97 C ARG A 7 1.157 4.713 -1.457 1.00 0.00 C ATOM 98 O ARG A 7 -0.072 4.662 -1.526 1.00 0.00 O ATOM 99 CB ARG A 7 1.179 2.589 -2.877 1.00 0.00 C ATOM 100 CG ARG A 7 0.529 3.176 -4.141 1.00 0.00 C ATOM 101 CD ARG A 7 -0.890 2.630 -4.328 1.00 0.00 C ATOM 102 NE ARG A 7 -1.762 3.079 -3.234 1.00 0.00 N ATOM 103 CZ ARG A 7 -3.002 2.628 -2.989 1.00 0.00 C ATOM 104 NH1 ARG A 7 -3.578 1.730 -3.800 1.00 0.00 N ATOM 105 NH2 ARG A 7 -3.667 3.084 -1.919 1.00 0.00 N ATOM 0 H ARG A 7 3.865 2.954 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 7 2.642 4.153 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.810 1.744 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.403 2.205 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.498 4.263 -4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.135 2.932 -5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.293 2.967 -5.283 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.866 1.541 -4.358 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.393 3.794 -2.607 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.073 1.381 -4.615 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.521 1.395 -3.602 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.230 3.767 -1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.610 2.748 -1.723 1.00 0.00 H new ATOM 119 N LYS A 8 1.804 5.686 -0.802 1.00 0.00 N ATOM 120 CA LYS A 8 1.136 6.776 -0.100 1.00 0.00 C ATOM 121 C LYS A 8 1.415 8.095 -0.809 1.00 0.00 C ATOM 122 O LYS A 8 2.567 8.523 -0.884 1.00 0.00 O ATOM 123 CB LYS A 8 1.613 6.855 1.354 1.00 0.00 C ATOM 124 CG LYS A 8 1.104 5.670 2.181 1.00 0.00 C ATOM 125 CD LYS A 8 1.708 5.610 3.592 1.00 0.00 C ATOM 126 CE LYS A 8 1.229 6.719 4.539 1.00 0.00 C ATOM 127 NZ LYS A 8 1.998 7.969 4.396 1.00 0.00 N ATOM 0 H LYS A 8 2.821 5.734 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 8 0.063 6.584 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.703 6.875 1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.266 7.787 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.019 5.731 2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.334 4.743 1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.468 4.643 4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.794 5.663 3.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.175 6.923 4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.304 6.368 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.005 8.478 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.975 7.746 4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.557 8.566 3.668 1.00 0.00 H new ATOM 141 N LYS A 9 0.362 8.733 -1.336 1.00 0.00 N ATOM 142 CA LYS A 9 0.440 10.097 -1.828 1.00 0.00 C ATOM 143 C LYS A 9 0.307 11.028 -0.624 1.00 0.00 C ATOM 144 O LYS A 9 -0.680 10.958 0.107 1.00 0.00 O ATOM 145 CB LYS A 9 -0.636 10.366 -2.886 1.00 0.00 C ATOM 146 CG LYS A 9 -0.325 11.686 -3.604 1.00 0.00 C ATOM 147 CD LYS A 9 -1.441 12.079 -4.576 1.00 0.00 C ATOM 148 CE LYS A 9 -1.020 13.249 -5.475 1.00 0.00 C ATOM 149 NZ LYS A 9 -0.567 14.422 -4.703 1.00 0.00 N ATOM 0 H LYS A 9 -0.562 8.311 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 9 1.395 10.272 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.668 9.547 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.619 10.417 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.189 12.478 -2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.615 11.592 -4.148 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.705 11.221 -5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.334 12.354 -4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.218 12.923 -6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.860 13.537 -6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.538 15.256 -5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.227 14.597 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.383 14.241 -4.322 1.00 0.00 H new ATOM 163 N GLY A 10 1.313 11.878 -0.411 1.00 0.00 N ATOM 164 CA GLY A 10 1.446 12.669 0.798 1.00 0.00 C ATOM 165 C GLY A 10 2.907 13.055 0.961 1.00 0.00 C ATOM 166 O GLY A 10 3.249 14.234 0.880 1.00 0.00 O ATOM 0 H GLY A 10 2.063 12.033 -1.085 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.823 13.561 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.105 12.100 1.663 1.00 0.00 H new ATOM 170 N GLU A 11 3.773 12.049 1.137 1.00 0.00 N ATOM 171 CA GLU A 11 5.218 12.210 1.095 1.00 0.00 C ATOM 172 C GLU A 11 5.675 12.294 -0.365 1.00 0.00 C ATOM 173 O GLU A 11 6.473 11.477 -0.827 1.00 0.00 O ATOM 174 CB GLU A 11 5.928 11.078 1.860 1.00 0.00 C ATOM 175 CG GLU A 11 5.278 10.703 3.199 1.00 0.00 C ATOM 176 CD GLU A 11 4.315 9.521 3.077 1.00 0.00 C ATOM 177 OE1 GLU A 11 3.235 9.700 2.471 1.00 0.00 O ATOM 178 OE2 GLU A 11 4.657 8.444 3.615 1.00 0.00 O ATOM 0 H GLU A 11 3.477 11.089 1.315 1.00 0.00 H new ATOM 0 HA GLU A 11 5.493 13.138 1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.958 10.192 1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.961 11.374 2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.057 10.458 3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.740 11.566 3.591 1.00 0.00 H new ATOM 185 N ASP A 12 5.165 13.292 -1.095 1.00 0.00 N ATOM 186 CA ASP A 12 5.493 13.538 -2.493 1.00 0.00 C ATOM 187 C ASP A 12 6.766 14.389 -2.524 1.00 0.00 C ATOM 188 O ASP A 12 6.782 15.489 -3.076 1.00 0.00 O ATOM 189 CB ASP A 12 4.304 14.224 -3.187 1.00 0.00 C ATOM 190 CG ASP A 12 3.008 13.409 -3.169 1.00 0.00 C ATOM 191 OD1 ASP A 12 3.042 12.247 -2.707 1.00 0.00 O ATOM 192 OD2 ASP A 12 1.987 13.964 -3.629 1.00 0.00 O ATOM 0 H ASP A 12 4.498 13.964 -0.716 1.00 0.00 H new ATOM 0 HA ASP A 12 5.679 12.611 -3.036 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.122 15.185 -2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.574 14.433 -4.222 1.00 0.00 H new ATOM 197 N ASP A 13 7.833 13.861 -1.914 1.00 0.00 N ATOM 198 CA ASP A 13 9.058 14.583 -1.624 1.00 0.00 C ATOM 199 C ASP A 13 9.998 14.582 -2.830 1.00 0.00 C ATOM 200 O ASP A 13 10.051 15.564 -3.567 1.00 0.00 O ATOM 201 CB ASP A 13 9.679 13.988 -0.352 1.00 0.00 C ATOM 202 CG ASP A 13 10.993 14.663 0.028 1.00 0.00 C ATOM 203 OD1 ASP A 13 11.059 15.907 -0.070 1.00 0.00 O ATOM 204 OD2 ASP A 13 11.927 13.923 0.404 1.00 0.00 O ATOM 0 H ASP A 13 7.860 12.890 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 13 8.850 15.636 -1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.973 14.085 0.473 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.852 12.922 -0.500 1.00 0.00 H new ATOM 209 N LYS A 14 10.731 13.481 -3.033 1.00 0.00 N ATOM 210 CA LYS A 14 11.638 13.310 -4.160 1.00 0.00 C ATOM 211 C LYS A 14 11.857 11.819 -4.433 1.00 0.00 C ATOM 212 O LYS A 14 12.920 11.272 -4.152 1.00 0.00 O ATOM 213 CB LYS A 14 12.940 14.110 -3.945 1.00 0.00 C ATOM 214 CG LYS A 14 13.742 13.752 -2.680 1.00 0.00 C ATOM 215 CD LYS A 14 14.815 14.810 -2.383 1.00 0.00 C ATOM 216 CE LYS A 14 14.266 16.043 -1.653 1.00 0.00 C ATOM 217 NZ LYS A 14 13.994 15.765 -0.230 1.00 0.00 N ATOM 0 H LYS A 14 10.706 12.676 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 14 11.191 13.725 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.582 13.964 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 14 12.691 15.171 -3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.066 13.668 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.214 12.778 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.602 14.359 -1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.274 15.125 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.982 16.861 -1.732 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.349 16.374 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.485 16.569 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.412 14.907 -0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.893 15.623 0.274 1.00 0.00 H new ATOM 231 N LEU A 15 10.836 11.154 -4.984 1.00 0.00 N ATOM 232 CA LEU A 15 10.822 9.703 -5.113 1.00 0.00 C ATOM 233 C LEU A 15 11.845 9.235 -6.151 1.00 0.00 C ATOM 234 O LEU A 15 12.244 9.990 -7.035 1.00 0.00 O ATOM 235 CB LEU A 15 9.419 9.200 -5.487 1.00 0.00 C ATOM 236 CG LEU A 15 8.452 9.183 -4.293 1.00 0.00 C ATOM 237 CD1 LEU A 15 7.831 10.557 -4.013 1.00 0.00 C ATOM 238 CD2 LEU A 15 7.346 8.157 -4.558 1.00 0.00 C ATOM 0 H LEU A 15 10.001 11.610 -5.351 1.00 0.00 H new ATOM 0 HA LEU A 15 11.095 9.281 -4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.008 9.835 -6.272 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.497 8.194 -5.899 1.00 0.00 H new ATOM 0 HG LEU A 15 9.026 8.909 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.157 10.485 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.621 11.275 -3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.273 10.889 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.656 8.140 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.805 8.431 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.789 7.169 -4.685 1.00 0.00 H new ATOM 250 N ILE A 16 12.263 7.972 -6.012 1.00 0.00 N ATOM 251 CA ILE A 16 13.284 7.323 -6.817 1.00 0.00 C ATOM 252 C ILE A 16 12.645 6.162 -7.580 1.00 0.00 C ATOM 253 O ILE A 16 11.991 5.308 -6.984 1.00 0.00 O ATOM 254 CB ILE A 16 14.465 6.879 -5.929 1.00 0.00 C ATOM 255 CG1 ILE A 16 15.500 6.105 -6.762 1.00 0.00 C ATOM 256 CG2 ILE A 16 14.029 6.036 -4.721 1.00 0.00 C ATOM 257 CD1 ILE A 16 16.847 5.948 -6.047 1.00 0.00 C ATOM 0 H ILE A 16 11.876 7.352 -5.300 1.00 0.00 H new ATOM 0 HA ILE A 16 13.696 8.019 -7.548 1.00 0.00 H new ATOM 0 HB ILE A 16 14.914 7.791 -5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.103 5.118 -6.999 1.00 0.00 H new ATOM 0 HG13 ILE A 16 15.656 6.621 -7.709 1.00 0.00 H new ATOM 0 HG21 ILE A 16 14.906 5.756 -4.137 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.349 6.617 -4.098 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.522 5.136 -5.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.535 5.394 -6.685 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.263 6.933 -5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.702 5.406 -5.113 1.00 0.00 H new ATOM 269 N LEU A 17 12.811 6.159 -8.907 1.00 0.00 N ATOM 270 CA LEU A 17 12.474 5.041 -9.769 1.00 0.00 C ATOM 271 C LEU A 17 13.765 4.273 -10.043 1.00 0.00 C ATOM 272 O LEU A 17 14.808 4.883 -10.277 1.00 0.00 O ATOM 273 CB LEU A 17 11.845 5.552 -11.072 1.00 0.00 C ATOM 274 CG LEU A 17 10.334 5.829 -10.958 1.00 0.00 C ATOM 275 CD1 LEU A 17 9.993 6.906 -9.919 1.00 0.00 C ATOM 276 CD2 LEU A 17 9.801 6.268 -12.324 1.00 0.00 C ATOM 0 H LEU A 17 13.193 6.957 -9.415 1.00 0.00 H new ATOM 0 HA LEU A 17 11.744 4.385 -9.294 1.00 0.00 H new ATOM 0 HB2 LEU A 17 12.352 6.468 -11.376 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.013 4.818 -11.860 1.00 0.00 H new ATOM 0 HG LEU A 17 9.864 4.903 -10.627 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.913 7.053 -9.888 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.344 6.588 -8.937 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.479 7.842 -10.193 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.732 6.466 -12.251 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.317 7.174 -12.642 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.975 5.477 -13.054 1.00 0.00 H new ATOM 288 N CYS A 18 13.700 2.938 -10.003 1.00 0.00 N ATOM 289 CA CYS A 18 14.887 2.095 -10.033 1.00 0.00 C ATOM 290 C CYS A 18 15.550 2.164 -11.410 1.00 0.00 C ATOM 291 O CYS A 18 14.866 2.186 -12.431 1.00 0.00 O ATOM 292 CB CYS A 18 14.501 0.657 -9.671 1.00 0.00 C ATOM 293 SG CYS A 18 15.803 -0.564 -9.964 1.00 0.00 S ATOM 0 H CYS A 18 12.824 2.419 -9.949 1.00 0.00 H new ATOM 0 HA CYS A 18 15.609 2.453 -9.300 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.219 0.624 -8.619 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.619 0.375 -10.246 1.00 0.00 H new ATOM 0 HG CYS A 18 15.277 -1.653 -10.441 1.00 0.00 H new ATOM 298 N ASP A 19 16.887 2.209 -11.434 1.00 0.00 N ATOM 299 CA ASP A 19 17.666 2.333 -12.661 1.00 0.00 C ATOM 300 C ASP A 19 17.384 1.165 -13.610 1.00 0.00 C ATOM 301 O ASP A 19 17.185 1.366 -14.806 1.00 0.00 O ATOM 302 CB ASP A 19 19.159 2.448 -12.320 1.00 0.00 C ATOM 303 CG ASP A 19 19.679 1.247 -11.533 1.00 0.00 C ATOM 304 OD1 ASP A 19 19.332 1.168 -10.336 1.00 0.00 O ATOM 305 OD2 ASP A 19 20.392 0.422 -12.143 1.00 0.00 O ATOM 0 H ASP A 19 17.460 2.160 -10.591 1.00 0.00 H new ATOM 0 HA ASP A 19 17.367 3.242 -13.183 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.731 2.548 -13.242 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.326 3.356 -11.741 1.00 0.00 H new ATOM 310 N GLU A 20 17.333 -0.048 -13.054 1.00 0.00 N ATOM 311 CA GLU A 20 17.241 -1.290 -13.797 1.00 0.00 C ATOM 312 C GLU A 20 15.826 -1.501 -14.344 1.00 0.00 C ATOM 313 O GLU A 20 15.650 -1.622 -15.554 1.00 0.00 O ATOM 314 CB GLU A 20 17.667 -2.438 -12.872 1.00 0.00 C ATOM 315 CG GLU A 20 17.698 -3.795 -13.587 1.00 0.00 C ATOM 316 CD GLU A 20 18.019 -4.927 -12.615 1.00 0.00 C ATOM 317 OE1 GLU A 20 18.987 -4.759 -11.841 1.00 0.00 O ATOM 318 OE2 GLU A 20 17.284 -5.937 -12.651 1.00 0.00 O ATOM 0 H GLU A 20 17.356 -0.188 -12.044 1.00 0.00 H new ATOM 0 HA GLU A 20 17.905 -1.256 -14.661 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.655 -2.224 -12.465 1.00 0.00 H new ATOM 0 HB3 GLU A 20 16.980 -2.493 -12.028 1.00 0.00 H new ATOM 0 HG2 GLU A 20 16.734 -3.981 -14.060 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.444 -3.773 -14.382 1.00 0.00 H new ATOM 325 N CYS A 21 14.825 -1.542 -13.450 1.00 0.00 N ATOM 326 CA CYS A 21 13.463 -1.966 -13.765 1.00 0.00 C ATOM 327 C CYS A 21 12.394 -0.891 -13.522 1.00 0.00 C ATOM 328 O CYS A 21 11.207 -1.212 -13.563 1.00 0.00 O ATOM 329 CB CYS A 21 13.162 -3.253 -12.984 1.00 0.00 C ATOM 330 SG CYS A 21 13.247 -3.103 -11.182 1.00 0.00 S ATOM 0 H CYS A 21 14.948 -1.276 -12.473 1.00 0.00 H new ATOM 0 HA CYS A 21 13.414 -2.151 -14.838 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.165 -3.599 -13.257 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.865 -4.024 -13.301 1.00 0.00 H new ATOM 0 HG CYS A 21 14.411 -3.508 -10.767 1.00 0.00 H new ATOM 335 N ASN A 22 12.782 0.366 -13.267 1.00 0.00 N ATOM 336 CA ASN A 22 11.878 1.519 -13.240 1.00 0.00 C ATOM 337 C ASN A 22 10.855 1.503 -12.092 1.00 0.00 C ATOM 338 O ASN A 22 9.977 2.363 -12.048 1.00 0.00 O ATOM 339 CB ASN A 22 11.217 1.688 -14.620 1.00 0.00 C ATOM 340 CG ASN A 22 10.640 3.088 -14.827 1.00 0.00 C ATOM 341 OD1 ASN A 22 11.388 4.057 -14.935 1.00 0.00 O ATOM 342 ND2 ASN A 22 9.312 3.200 -14.904 1.00 0.00 N ATOM 0 H ASN A 22 13.752 0.612 -13.070 1.00 0.00 H new ATOM 0 HA ASN A 22 12.488 2.397 -13.025 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.952 1.483 -15.398 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.422 0.951 -14.731 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.885 4.114 -15.057 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.724 2.372 -14.809 1.00 0.00 H new ATOM 349 N LYS A 23 10.953 0.555 -11.150 1.00 0.00 N ATOM 350 CA LYS A 23 9.989 0.411 -10.071 1.00 0.00 C ATOM 351 C LYS A 23 10.107 1.593 -9.109 1.00 0.00 C ATOM 352 O LYS A 23 11.214 1.952 -8.710 1.00 0.00 O ATOM 353 CB LYS A 23 10.215 -0.915 -9.337 1.00 0.00 C ATOM 354 CG LYS A 23 9.872 -2.114 -10.231 1.00 0.00 C ATOM 355 CD LYS A 23 10.101 -3.458 -9.523 1.00 0.00 C ATOM 356 CE LYS A 23 9.106 -3.751 -8.391 1.00 0.00 C ATOM 357 NZ LYS A 23 7.716 -3.828 -8.877 1.00 0.00 N ATOM 0 H LYS A 23 11.708 -0.131 -11.122 1.00 0.00 H new ATOM 0 HA LYS A 23 8.981 0.403 -10.487 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.255 -0.983 -9.017 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.602 -0.943 -8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.830 -2.044 -10.544 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.479 -2.075 -11.135 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.042 -4.259 -10.260 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.112 -3.474 -9.116 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.373 -4.691 -7.909 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.181 -2.972 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.103 -4.192 -8.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.394 -2.880 -9.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.670 -4.467 -9.696 1.00 0.00 H new ATOM 371 N ALA A 24 8.966 2.197 -8.757 1.00 0.00 N ATOM 372 CA ALA A 24 8.904 3.429 -7.984 1.00 0.00 C ATOM 373 C ALA A 24 9.026 3.131 -6.490 1.00 0.00 C ATOM 374 O ALA A 24 8.526 2.112 -6.013 1.00 0.00 O ATOM 375 CB ALA A 24 7.599 4.164 -8.295 1.00 0.00 C ATOM 0 H ALA A 24 8.048 1.832 -9.009 1.00 0.00 H new ATOM 0 HA ALA A 24 9.740 4.071 -8.262 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.554 5.086 -7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.559 4.401 -9.358 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.753 3.529 -8.033 1.00 0.00 H new ATOM 381 N PHE A 25 9.687 4.032 -5.758 1.00 0.00 N ATOM 382 CA PHE A 25 10.094 3.836 -4.376 1.00 0.00 C ATOM 383 C PHE A 25 10.370 5.189 -3.720 1.00 0.00 C ATOM 384 O PHE A 25 10.646 6.172 -4.404 1.00 0.00 O ATOM 385 CB PHE A 25 11.378 2.988 -4.338 1.00 0.00 C ATOM 386 CG PHE A 25 11.162 1.491 -4.216 1.00 0.00 C ATOM 387 CD1 PHE A 25 11.021 0.905 -2.944 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.247 0.668 -5.355 1.00 0.00 C ATOM 389 CE1 PHE A 25 11.009 -0.495 -2.812 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.134 -0.728 -5.230 1.00 0.00 C ATOM 391 CZ PHE A 25 11.056 -1.311 -3.954 1.00 0.00 C ATOM 0 H PHE A 25 9.959 4.943 -6.128 1.00 0.00 H new ATOM 0 HA PHE A 25 9.296 3.327 -3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.950 3.183 -5.245 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.989 3.320 -3.498 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.922 1.531 -2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.400 1.110 -6.328 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.964 -0.943 -1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.107 -1.350 -6.112 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.032 -2.386 -3.852 1.00 0.00 H new ATOM 401 N HIS A 26 10.276 5.231 -2.386 1.00 0.00 N ATOM 402 CA HIS A 26 10.740 6.352 -1.580 1.00 0.00 C ATOM 403 C HIS A 26 12.148 6.004 -1.103 1.00 0.00 C ATOM 404 O HIS A 26 12.450 4.833 -0.870 1.00 0.00 O ATOM 405 CB HIS A 26 9.860 6.551 -0.344 1.00 0.00 C ATOM 406 CG HIS A 26 8.506 7.160 -0.595 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.286 6.508 -0.418 1.00 0.00 N ATOM 408 CD2 HIS A 26 8.280 8.477 -0.871 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.348 7.446 -0.628 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.915 8.633 -0.905 1.00 0.00 N ATOM 0 H HIS A 26 9.870 4.475 -1.835 1.00 0.00 H new ATOM 0 HA HIS A 26 10.710 7.264 -2.176 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.719 5.584 0.138 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.397 7.184 0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.024 9.243 -1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.283 7.271 -0.581 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.418 9.500 -1.106 1.00 0.00 H new ATOM 418 N LEU A 27 12.991 7.022 -0.914 1.00 0.00 N ATOM 419 CA LEU A 27 14.278 6.857 -0.256 1.00 0.00 C ATOM 420 C LEU A 27 14.066 6.247 1.130 1.00 0.00 C ATOM 421 O LEU A 27 14.765 5.304 1.493 1.00 0.00 O ATOM 422 CB LEU A 27 15.023 8.196 -0.162 1.00 0.00 C ATOM 423 CG LEU A 27 15.561 8.780 -1.482 1.00 0.00 C ATOM 424 CD1 LEU A 27 16.525 7.825 -2.193 1.00 0.00 C ATOM 425 CD2 LEU A 27 14.462 9.245 -2.440 1.00 0.00 C ATOM 0 H LEU A 27 12.797 7.978 -1.213 1.00 0.00 H new ATOM 0 HA LEU A 27 14.896 6.183 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 27 14.352 8.929 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.862 8.072 0.523 1.00 0.00 H new ATOM 0 HG LEU A 27 16.118 9.669 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.876 8.284 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 27 17.377 7.618 -1.545 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.010 6.893 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.915 9.644 -3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.821 8.401 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.866 10.021 -1.960 1.00 0.00 H new ATOM 437 N PHE A 28 13.059 6.750 1.859 1.00 0.00 N ATOM 438 CA PHE A 28 12.653 6.272 3.176 1.00 0.00 C ATOM 439 C PHE A 28 12.440 4.755 3.161 1.00 0.00 C ATOM 440 O PHE A 28 13.042 4.028 3.949 1.00 0.00 O ATOM 441 CB PHE A 28 11.358 6.975 3.635 1.00 0.00 C ATOM 442 CG PHE A 28 11.151 8.407 3.169 1.00 0.00 C ATOM 443 CD1 PHE A 28 12.177 9.361 3.300 1.00 0.00 C ATOM 444 CD2 PHE A 28 9.942 8.765 2.541 1.00 0.00 C ATOM 445 CE1 PHE A 28 12.001 10.659 2.786 1.00 0.00 C ATOM 446 CE2 PHE A 28 9.776 10.053 2.010 1.00 0.00 C ATOM 447 CZ PHE A 28 10.798 11.006 2.145 1.00 0.00 C ATOM 0 H PHE A 28 12.488 7.529 1.530 1.00 0.00 H new ATOM 0 HA PHE A 28 13.452 6.508 3.879 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.510 6.381 3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.335 6.966 4.725 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.100 9.097 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.140 8.045 2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.790 11.390 2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.861 10.311 1.497 1.00 0.00 H new ATOM 0 HZ PHE A 28 10.661 12.005 1.757 1.00 0.00 H new ATOM 457 N CYS A 29 11.566 4.289 2.262 1.00 0.00 N ATOM 458 CA CYS A 29 11.076 2.918 2.237 1.00 0.00 C ATOM 459 C CYS A 29 12.182 1.950 1.811 1.00 0.00 C ATOM 460 O CYS A 29 12.178 0.796 2.236 1.00 0.00 O ATOM 461 CB CYS A 29 9.860 2.819 1.311 1.00 0.00 C ATOM 462 SG CYS A 29 8.436 3.821 1.821 1.00 0.00 S ATOM 0 H CYS A 29 11.176 4.870 1.520 1.00 0.00 H new ATOM 0 HA CYS A 29 10.768 2.634 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.159 3.121 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.550 1.776 1.251 1.00 0.00 H new ATOM 0 HG CYS A 29 8.051 4.566 0.827 1.00 0.00 H new ATOM 467 N LEU A 30 13.129 2.414 0.985 1.00 0.00 N ATOM 468 CA LEU A 30 14.342 1.673 0.681 1.00 0.00 C ATOM 469 C LEU A 30 15.226 1.574 1.927 1.00 0.00 C ATOM 470 O LEU A 30 15.382 0.490 2.486 1.00 0.00 O ATOM 471 CB LEU A 30 15.087 2.327 -0.490 1.00 0.00 C ATOM 472 CG LEU A 30 14.319 2.264 -1.816 1.00 0.00 C ATOM 473 CD1 LEU A 30 14.944 3.266 -2.788 1.00 0.00 C ATOM 474 CD2 LEU A 30 14.362 0.863 -2.430 1.00 0.00 C ATOM 0 H LEU A 30 13.068 3.316 0.512 1.00 0.00 H new ATOM 0 HA LEU A 30 14.076 0.660 0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 30 15.288 3.370 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.053 1.837 -0.615 1.00 0.00 H new ATOM 0 HG LEU A 30 13.274 2.508 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.409 3.234 -3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.878 4.270 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.990 3.009 -2.952 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.807 0.860 -3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.397 0.581 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.912 0.149 -1.740 1.00 0.00 H new ATOM 486 N ARG A 31 15.832 2.698 2.326 1.00 0.00 N ATOM 487 CA ARG A 31 16.700 2.811 3.493 1.00 0.00 C ATOM 488 C ARG A 31 16.238 4.017 4.321 1.00 0.00 C ATOM 489 O ARG A 31 16.292 5.134 3.815 1.00 0.00 O ATOM 490 CB ARG A 31 18.162 3.039 3.071 1.00 0.00 C ATOM 491 CG ARG A 31 18.922 1.819 2.525 1.00 0.00 C ATOM 492 CD ARG A 31 18.593 1.415 1.083 1.00 0.00 C ATOM 493 NE ARG A 31 18.611 2.553 0.148 1.00 0.00 N ATOM 494 CZ ARG A 31 19.699 3.068 -0.451 1.00 0.00 C ATOM 495 NH1 ARG A 31 20.925 2.608 -0.168 1.00 0.00 N ATOM 496 NH2 ARG A 31 19.553 4.052 -1.348 1.00 0.00 N ATOM 0 H ARG A 31 15.725 3.580 1.826 1.00 0.00 H new ATOM 0 HA ARG A 31 16.642 1.888 4.069 1.00 0.00 H new ATOM 0 HB2 ARG A 31 18.179 3.819 2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 31 18.709 3.423 3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.991 2.022 2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.719 0.968 3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.311 0.666 0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.609 0.947 1.058 1.00 0.00 H new ATOM 0 HE ARG A 31 17.715 2.991 -0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.043 1.856 0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.740 3.010 -0.631 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.622 4.404 -1.571 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.373 4.449 -1.808 1.00 0.00 H new ATOM 510 N PRO A 32 15.827 3.838 5.588 1.00 0.00 N ATOM 511 CA PRO A 32 15.200 4.892 6.376 1.00 0.00 C ATOM 512 C PRO A 32 16.119 6.111 6.530 1.00 0.00 C ATOM 513 O PRO A 32 15.651 7.245 6.469 1.00 0.00 O ATOM 514 CB PRO A 32 14.872 4.249 7.725 1.00 0.00 C ATOM 515 CG PRO A 32 15.942 3.168 7.872 1.00 0.00 C ATOM 516 CD PRO A 32 16.163 2.703 6.432 1.00 0.00 C ATOM 0 HA PRO A 32 14.303 5.276 5.890 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.919 4.974 8.538 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.868 3.825 7.734 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.857 3.563 8.313 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.606 2.352 8.512 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.196 2.393 6.276 1.00 0.00 H new ATOM 0 HD3 PRO A 32 15.534 1.844 6.199 1.00 0.00 H new ATOM 524 N ALA A 33 17.426 5.872 6.703 1.00 0.00 N ATOM 525 CA ALA A 33 18.437 6.909 6.855 1.00 0.00 C ATOM 526 C ALA A 33 18.635 7.739 5.582 1.00 0.00 C ATOM 527 O ALA A 33 19.064 8.888 5.669 1.00 0.00 O ATOM 528 CB ALA A 33 19.756 6.263 7.282 1.00 0.00 C ATOM 0 H ALA A 33 17.811 4.928 6.741 1.00 0.00 H new ATOM 0 HA ALA A 33 18.090 7.602 7.621 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.518 7.034 7.398 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.617 5.745 8.231 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.074 5.549 6.522 1.00 0.00 H new ATOM 534 N LEU A 34 18.355 7.167 4.403 1.00 0.00 N ATOM 535 CA LEU A 34 18.306 7.927 3.162 1.00 0.00 C ATOM 536 C LEU A 34 16.989 8.699 3.117 1.00 0.00 C ATOM 537 O LEU A 34 15.917 8.099 3.056 1.00 0.00 O ATOM 538 CB LEU A 34 18.466 7.019 1.938 1.00 0.00 C ATOM 539 CG LEU A 34 19.920 6.629 1.626 1.00 0.00 C ATOM 540 CD1 LEU A 34 20.723 7.780 1.003 1.00 0.00 C ATOM 541 CD2 LEU A 34 20.679 6.041 2.821 1.00 0.00 C ATOM 0 H LEU A 34 18.159 6.172 4.290 1.00 0.00 H new ATOM 0 HA LEU A 34 19.140 8.628 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 34 17.884 6.111 2.095 1.00 0.00 H new ATOM 0 HB3 LEU A 34 18.043 7.522 1.069 1.00 0.00 H new ATOM 0 HG LEU A 34 19.827 5.834 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.742 7.447 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 34 20.253 8.088 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 34 20.745 8.623 1.693 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.696 5.792 2.519 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.709 6.772 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 34 20.172 5.140 3.166 1.00 0.00 H new ATOM 553 N TYR A 35 17.089 10.031 3.159 1.00 0.00 N ATOM 554 CA TYR A 35 15.991 10.954 2.913 1.00 0.00 C ATOM 555 C TYR A 35 16.202 11.602 1.547 1.00 0.00 C ATOM 556 O TYR A 35 15.310 11.591 0.702 1.00 0.00 O ATOM 557 CB TYR A 35 15.925 11.993 4.041 1.00 0.00 C ATOM 558 CG TYR A 35 15.804 11.374 5.421 1.00 0.00 C ATOM 559 CD1 TYR A 35 14.560 10.894 5.872 1.00 0.00 C ATOM 560 CD2 TYR A 35 16.952 11.182 6.210 1.00 0.00 C ATOM 561 CE1 TYR A 35 14.470 10.208 7.096 1.00 0.00 C ATOM 562 CE2 TYR A 35 16.861 10.504 7.439 1.00 0.00 C ATOM 563 CZ TYR A 35 15.622 10.004 7.875 1.00 0.00 C ATOM 564 OH TYR A 35 15.545 9.313 9.049 1.00 0.00 O ATOM 0 H TYR A 35 17.966 10.506 3.372 1.00 0.00 H new ATOM 0 HA TYR A 35 15.036 10.429 2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 35 16.820 12.614 4.006 1.00 0.00 H new ATOM 0 HB3 TYR A 35 15.073 12.651 3.870 1.00 0.00 H new ATOM 0 HD1 TYR A 35 13.673 11.053 5.277 1.00 0.00 H new ATOM 0 HD2 TYR A 35 17.907 11.556 5.871 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.515 9.838 7.438 1.00 0.00 H new ATOM 0 HE2 TYR A 35 17.743 10.368 8.047 1.00 0.00 H new ATOM 0 HH TYR A 35 16.434 9.264 9.459 1.00 0.00 H new ATOM 574 N GLU A 36 17.409 12.139 1.343 1.00 0.00 N ATOM 575 CA GLU A 36 17.895 12.608 0.057 1.00 0.00 C ATOM 576 C GLU A 36 18.415 11.432 -0.772 1.00 0.00 C ATOM 577 O GLU A 36 18.602 10.329 -0.257 1.00 0.00 O ATOM 578 CB GLU A 36 18.999 13.656 0.267 1.00 0.00 C ATOM 579 CG GLU A 36 18.559 14.811 1.178 1.00 0.00 C ATOM 580 CD GLU A 36 17.272 15.467 0.688 1.00 0.00 C ATOM 581 OE1 GLU A 36 17.324 16.101 -0.388 1.00 0.00 O ATOM 582 OE2 GLU A 36 16.246 15.304 1.383 1.00 0.00 O ATOM 0 H GLU A 36 18.088 12.259 2.094 1.00 0.00 H new ATOM 0 HA GLU A 36 17.073 13.073 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 36 19.875 13.172 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 36 19.301 14.057 -0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 36 18.412 14.438 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 36 19.352 15.558 1.225 1.00 0.00 H new ATOM 589 N VAL A 37 18.647 11.679 -2.065 1.00 0.00 N ATOM 590 CA VAL A 37 19.115 10.676 -3.008 1.00 0.00 C ATOM 591 C VAL A 37 20.554 10.248 -2.690 1.00 0.00 C ATOM 592 O VAL A 37 21.292 11.005 -2.060 1.00 0.00 O ATOM 593 CB VAL A 37 18.985 11.212 -4.445 1.00 0.00 C ATOM 594 CG1 VAL A 37 17.520 11.507 -4.794 1.00 0.00 C ATOM 595 CG2 VAL A 37 19.845 12.459 -4.702 1.00 0.00 C ATOM 0 H VAL A 37 18.511 12.598 -2.486 1.00 0.00 H new ATOM 0 HA VAL A 37 18.492 9.786 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 37 19.359 10.421 -5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.458 11.884 -5.815 1.00 0.00 H new ATOM 0 HG12 VAL A 37 16.934 10.592 -4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.126 12.255 -4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 37 19.710 12.788 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 37 19.542 13.256 -4.023 1.00 0.00 H new ATOM 0 HG23 VAL A 37 20.895 12.218 -4.533 1.00 0.00 H new ATOM 605 N PRO A 38 20.967 9.041 -3.112 1.00 0.00 N ATOM 606 CA PRO A 38 22.359 8.619 -3.069 1.00 0.00 C ATOM 607 C PRO A 38 23.133 9.237 -4.235 1.00 0.00 C ATOM 608 O PRO A 38 22.541 9.707 -5.206 1.00 0.00 O ATOM 609 CB PRO A 38 22.327 7.091 -3.158 1.00 0.00 C ATOM 610 CG PRO A 38 21.042 6.813 -3.936 1.00 0.00 C ATOM 611 CD PRO A 38 20.106 7.920 -3.451 1.00 0.00 C ATOM 0 HA PRO A 38 22.864 8.945 -2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 38 23.203 6.699 -3.675 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.307 6.631 -2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 38 21.203 6.862 -5.013 1.00 0.00 H new ATOM 0 HG3 PRO A 38 20.644 5.822 -3.718 1.00 0.00 H new ATOM 0 HD2 PRO A 38 19.391 8.196 -4.226 1.00 0.00 H new ATOM 0 HD3 PRO A 38 19.529 7.594 -2.586 1.00 0.00 H new ATOM 619 N ASP A 39 24.467 9.223 -4.135 1.00 0.00 N ATOM 620 CA ASP A 39 25.377 9.872 -5.070 1.00 0.00 C ATOM 621 C ASP A 39 25.655 8.971 -6.280 1.00 0.00 C ATOM 622 O ASP A 39 26.803 8.772 -6.672 1.00 0.00 O ATOM 623 CB ASP A 39 26.657 10.285 -4.322 1.00 0.00 C ATOM 624 CG ASP A 39 27.395 9.104 -3.687 1.00 0.00 C ATOM 625 OD1 ASP A 39 26.791 8.464 -2.797 1.00 0.00 O ATOM 626 OD2 ASP A 39 28.555 8.869 -4.090 1.00 0.00 O ATOM 0 H ASP A 39 24.952 8.744 -3.376 1.00 0.00 H new ATOM 0 HA ASP A 39 24.918 10.776 -5.471 1.00 0.00 H new ATOM 0 HB2 ASP A 39 27.327 10.793 -5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 39 26.399 11.004 -3.544 1.00 0.00 H new ATOM 631 N GLY A 40 24.589 8.440 -6.889 1.00 0.00 N ATOM 632 CA GLY A 40 24.668 7.463 -7.961 1.00 0.00 C ATOM 633 C GLY A 40 23.324 6.763 -8.141 1.00 0.00 C ATOM 634 O GLY A 40 22.344 7.102 -7.477 1.00 0.00 O ATOM 0 H GLY A 40 23.632 8.688 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY A 40 24.957 7.955 -8.890 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.441 6.728 -7.736 1.00 0.00 H new ATOM 638 N GLU A 41 23.292 5.766 -9.032 1.00 0.00 N ATOM 639 CA GLU A 41 22.171 4.850 -9.190 1.00 0.00 C ATOM 640 C GLU A 41 21.976 4.023 -7.916 1.00 0.00 C ATOM 641 O GLU A 41 22.895 3.880 -7.108 1.00 0.00 O ATOM 642 CB GLU A 41 22.412 3.927 -10.395 1.00 0.00 C ATOM 643 CG GLU A 41 22.380 4.655 -11.750 1.00 0.00 C ATOM 644 CD GLU A 41 23.549 5.615 -11.975 1.00 0.00 C ATOM 645 OE1 GLU A 41 24.663 5.287 -11.508 1.00 0.00 O ATOM 646 OE2 GLU A 41 23.308 6.666 -12.606 1.00 0.00 O ATOM 0 H GLU A 41 24.062 5.575 -9.673 1.00 0.00 H new ATOM 0 HA GLU A 41 21.265 5.430 -9.367 1.00 0.00 H new ATOM 0 HB2 GLU A 41 23.379 3.438 -10.279 1.00 0.00 H new ATOM 0 HB3 GLU A 41 21.656 3.142 -10.397 1.00 0.00 H new ATOM 0 HG2 GLU A 41 22.376 3.913 -12.548 1.00 0.00 H new ATOM 0 HG3 GLU A 41 21.447 5.213 -11.828 1.00 0.00 H new ATOM 653 N TRP A 42 20.769 3.473 -7.742 1.00 0.00 N ATOM 654 CA TRP A 42 20.478 2.492 -6.710 1.00 0.00 C ATOM 655 C TRP A 42 19.459 1.484 -7.237 1.00 0.00 C ATOM 656 O TRP A 42 18.298 1.827 -7.459 1.00 0.00 O ATOM 657 CB TRP A 42 19.971 3.182 -5.440 1.00 0.00 C ATOM 658 CG TRP A 42 19.533 2.229 -4.371 1.00 0.00 C ATOM 659 CD1 TRP A 42 18.254 1.875 -4.117 1.00 0.00 C ATOM 660 CD2 TRP A 42 20.356 1.407 -3.491 1.00 0.00 C ATOM 661 NE1 TRP A 42 18.225 0.914 -3.131 1.00 0.00 N ATOM 662 CE2 TRP A 42 19.495 0.569 -2.722 1.00 0.00 C ATOM 663 CE3 TRP A 42 21.744 1.268 -3.274 1.00 0.00 C ATOM 664 CZ2 TRP A 42 19.983 -0.362 -1.794 1.00 0.00 C ATOM 665 CZ3 TRP A 42 22.245 0.343 -2.338 1.00 0.00 C ATOM 666 CH2 TRP A 42 21.369 -0.472 -1.600 1.00 0.00 C ATOM 0 H TRP A 42 19.964 3.704 -8.324 1.00 0.00 H new ATOM 0 HA TRP A 42 21.393 1.959 -6.451 1.00 0.00 H new ATOM 0 HB2 TRP A 42 20.761 3.820 -5.044 1.00 0.00 H new ATOM 0 HB3 TRP A 42 19.136 3.832 -5.699 1.00 0.00 H new ATOM 0 HD1 TRP A 42 17.386 2.284 -4.612 1.00 0.00 H new ATOM 0 HE1 TRP A 42 17.370 0.508 -2.751 1.00 0.00 H new ATOM 0 HE3 TRP A 42 22.433 1.881 -3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 19.301 -0.986 -1.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 23.311 0.259 -2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 42 21.761 -1.181 -0.886 1.00 0.00 H new ATOM 677 N GLN A 43 19.901 0.233 -7.394 1.00 0.00 N ATOM 678 CA GLN A 43 19.038 -0.898 -7.681 1.00 0.00 C ATOM 679 C GLN A 43 18.188 -1.218 -6.447 1.00 0.00 C ATOM 680 O GLN A 43 18.703 -1.280 -5.331 1.00 0.00 O ATOM 681 CB GLN A 43 19.898 -2.102 -8.077 1.00 0.00 C ATOM 682 CG GLN A 43 20.655 -1.872 -9.392 1.00 0.00 C ATOM 683 CD GLN A 43 21.656 -2.996 -9.641 1.00 0.00 C ATOM 684 OE1 GLN A 43 22.791 -2.926 -9.176 1.00 0.00 O ATOM 685 NE2 GLN A 43 21.251 -4.043 -10.362 1.00 0.00 N ATOM 0 H GLN A 43 20.887 -0.018 -7.322 1.00 0.00 H new ATOM 0 HA GLN A 43 18.370 -0.658 -8.508 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.613 -2.312 -7.281 1.00 0.00 H new ATOM 0 HB3 GLN A 43 19.263 -2.982 -8.176 1.00 0.00 H new ATOM 0 HG2 GLN A 43 19.948 -1.818 -10.220 1.00 0.00 H new ATOM 0 HG3 GLN A 43 21.176 -0.915 -9.355 1.00 0.00 H new ATOM 0 HE21 GLN A 43 20.301 -4.070 -10.734 1.00 0.00 H new ATOM 0 HE22 GLN A 43 21.891 -4.817 -10.542 1.00 0.00 H new ATOM 694 N CYS A 44 16.882 -1.409 -6.656 1.00 0.00 N ATOM 695 CA CYS A 44 15.889 -1.601 -5.607 1.00 0.00 C ATOM 696 C CYS A 44 15.971 -3.040 -5.071 1.00 0.00 C ATOM 697 O CYS A 44 16.537 -3.903 -5.742 1.00 0.00 O ATOM 698 CB CYS A 44 14.511 -1.254 -6.190 1.00 0.00 C ATOM 699 SG CYS A 44 13.859 -2.366 -7.461 1.00 0.00 S ATOM 0 H CYS A 44 16.479 -1.434 -7.593 1.00 0.00 H new ATOM 0 HA CYS A 44 16.073 -0.946 -4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.794 -1.218 -5.370 1.00 0.00 H new ATOM 0 HB3 CYS A 44 14.563 -0.250 -6.611 1.00 0.00 H new ATOM 0 HG CYS A 44 14.333 -2.023 -8.622 1.00 0.00 H new ATOM 704 N PRO A 45 15.409 -3.340 -3.885 1.00 0.00 N ATOM 705 CA PRO A 45 15.493 -4.665 -3.274 1.00 0.00 C ATOM 706 C PRO A 45 14.716 -5.751 -4.031 1.00 0.00 C ATOM 707 O PRO A 45 14.762 -6.911 -3.628 1.00 0.00 O ATOM 708 CB PRO A 45 15.007 -4.497 -1.830 1.00 0.00 C ATOM 709 CG PRO A 45 14.139 -3.243 -1.888 1.00 0.00 C ATOM 710 CD PRO A 45 14.860 -2.395 -2.930 1.00 0.00 C ATOM 0 HA PRO A 45 16.521 -5.025 -3.310 1.00 0.00 H new ATOM 0 HB2 PRO A 45 14.437 -5.364 -1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 45 15.840 -4.376 -1.138 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.116 -3.471 -2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 45 14.085 -2.741 -0.922 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.173 -1.701 -3.415 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.648 -1.797 -2.472 1.00 0.00 H new ATOM 718 N ALA A 46 13.998 -5.400 -5.107 1.00 0.00 N ATOM 719 CA ALA A 46 13.423 -6.377 -6.019 1.00 0.00 C ATOM 720 C ALA A 46 14.522 -6.942 -6.924 1.00 0.00 C ATOM 721 O ALA A 46 14.501 -8.128 -7.243 1.00 0.00 O ATOM 722 CB ALA A 46 12.307 -5.734 -6.846 1.00 0.00 C ATOM 0 H ALA A 46 13.804 -4.432 -5.362 1.00 0.00 H new ATOM 0 HA ALA A 46 12.988 -7.197 -5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.884 -6.475 -7.525 1.00 0.00 H new ATOM 0 HB2 ALA A 46 11.527 -5.365 -6.180 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.714 -4.904 -7.423 1.00 0.00 H new ATOM 728 N CYS A 47 15.479 -6.095 -7.334 1.00 0.00 N ATOM 729 CA CYS A 47 16.684 -6.519 -8.021 1.00 0.00 C ATOM 730 C CYS A 47 17.633 -7.221 -7.051 1.00 0.00 C ATOM 731 O CYS A 47 18.026 -8.364 -7.277 1.00 0.00 O ATOM 732 CB CYS A 47 17.386 -5.312 -8.649 1.00 0.00 C ATOM 733 SG CYS A 47 16.381 -4.210 -9.666 1.00 0.00 S ATOM 0 H CYS A 47 15.426 -5.087 -7.190 1.00 0.00 H new ATOM 0 HA CYS A 47 16.404 -7.219 -8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 47 17.827 -4.722 -7.846 1.00 0.00 H new ATOM 0 HB3 CYS A 47 18.209 -5.681 -9.262 1.00 0.00 H new ATOM 0 HG CYS A 47 15.510 -3.602 -8.917 1.00 0.00 H new ATOM 738 N GLN A 48 18.023 -6.515 -5.981 1.00 0.00 N ATOM 739 CA GLN A 48 19.081 -6.937 -5.082 1.00 0.00 C ATOM 740 C GLN A 48 18.579 -8.035 -4.135 1.00 0.00 C ATOM 741 O GLN A 48 17.371 -8.211 -3.985 1.00 0.00 O ATOM 742 CB GLN A 48 19.587 -5.725 -4.288 1.00 0.00 C ATOM 743 CG GLN A 48 20.038 -4.540 -5.158 1.00 0.00 C ATOM 744 CD GLN A 48 21.192 -4.898 -6.091 1.00 0.00 C ATOM 745 OE1 GLN A 48 22.355 -4.761 -5.720 1.00 0.00 O ATOM 746 NE2 GLN A 48 20.879 -5.332 -7.312 1.00 0.00 N ATOM 0 H GLN A 48 17.600 -5.624 -5.721 1.00 0.00 H new ATOM 0 HA GLN A 48 19.904 -7.350 -5.665 1.00 0.00 H new ATOM 0 HB2 GLN A 48 18.795 -5.388 -3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.422 -6.039 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 48 19.194 -4.188 -5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 48 20.341 -3.715 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 48 19.901 -5.432 -7.582 1.00 0.00 H new ATOM 0 HE22 GLN A 48 21.618 -5.564 -7.976 1.00 0.00 H new