USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=14 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 43 GLN : amide:sc= 0.466 K(o=0.37,f=-0.28) USER MOD Set 1.2: A 48 GLN : amide:sc= -0.091 X(o=0.37,f=0.35) USER MOD Set 2.1: A 18 CYS SG : rot -55:sc= 0.966 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= 0.746 USER MOD Set 2.3: A 44 CYS SG : rot -69:sc= 0.696 USER MOD Set 2.4: A 47 CYS SG : rot 150:sc= 0.108 USER MOD Set 3.1: A 3 CYS SG : rot 40:sc= 0.612 USER MOD Set 3.2: A 6 CYS SG : rot -103:sc= -0.0101 USER MOD Set 3.3: A 26 HIS : no HD1:sc= 0.176 K(o=1.1,f=-1.4!) USER MOD Set 3.4: A 29 CYS SG : rot 178:sc= 0.293 USER MOD Single : A 1 ALA N :NH3+ -155:sc= 0.638 (180deg=-0.275) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= -0.0118 (180deg=-0.0908) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= -0.011 (180deg=-0.0961) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= 1.02 (180deg=0.741) USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 1.6 (180deg=1.6) USER MOD Single : A 22 ASN : amide:sc= -0.0613 X(o=-0.061,f=-0.046) USER MOD Single : A 23 LYS NZ :NH3+ 141:sc= 0.989 (180deg=0.181) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.601 10.720 -5.820 1.00 0.00 N ATOM 2 CA ALA A 1 3.502 10.035 -6.524 1.00 0.00 C ATOM 3 C ALA A 1 3.149 8.719 -5.827 1.00 0.00 C ATOM 4 O ALA A 1 3.736 8.392 -4.797 1.00 0.00 O ATOM 5 CB ALA A 1 3.865 9.819 -7.997 1.00 0.00 C ATOM 0 H1 ALA A 1 4.552 11.741 -6.011 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.514 10.555 -4.797 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.513 10.348 -6.155 1.00 0.00 H new ATOM 0 HA ALA A 1 2.615 10.668 -6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.044 9.312 -8.504 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.045 10.783 -8.473 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.765 9.208 -8.064 1.00 0.00 H new ATOM 13 N ARG A 2 2.190 7.973 -6.392 1.00 0.00 N ATOM 14 CA ARG A 2 1.749 6.683 -5.878 1.00 0.00 C ATOM 15 C ARG A 2 2.847 5.635 -6.083 1.00 0.00 C ATOM 16 O ARG A 2 2.896 4.960 -7.109 1.00 0.00 O ATOM 17 CB ARG A 2 0.439 6.263 -6.557 1.00 0.00 C ATOM 18 CG ARG A 2 -0.715 7.202 -6.175 1.00 0.00 C ATOM 19 CD ARG A 2 -2.047 6.701 -6.743 1.00 0.00 C ATOM 20 NE ARG A 2 -2.057 6.733 -8.213 1.00 0.00 N ATOM 21 CZ ARG A 2 -3.045 6.249 -8.984 1.00 0.00 C ATOM 22 NH1 ARG A 2 -4.123 5.670 -8.435 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.953 6.348 -10.317 1.00 0.00 N ATOM 0 H ARG A 2 1.694 8.261 -7.235 1.00 0.00 H new ATOM 0 HA ARG A 2 1.558 6.767 -4.808 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.571 6.267 -7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.190 5.242 -6.270 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.784 7.275 -5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.511 8.205 -6.550 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.229 5.683 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.861 7.317 -6.360 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.255 7.154 -8.682 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.200 5.593 -7.421 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.866 5.307 -9.032 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.136 6.789 -10.741 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.700 5.983 -10.908 1.00 0.00 H new ATOM 37 N CYS A 3 3.715 5.506 -5.078 1.00 0.00 N ATOM 38 CA CYS A 3 4.814 4.555 -5.031 1.00 0.00 C ATOM 39 C CYS A 3 4.291 3.126 -4.881 1.00 0.00 C ATOM 40 O CYS A 3 3.309 2.893 -4.179 1.00 0.00 O ATOM 41 CB CYS A 3 5.682 4.938 -3.835 1.00 0.00 C ATOM 42 SG CYS A 3 6.958 3.755 -3.351 1.00 0.00 S ATOM 0 H CYS A 3 3.664 6.088 -4.242 1.00 0.00 H new ATOM 0 HA CYS A 3 5.390 4.587 -5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.166 5.890 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.028 5.104 -2.979 1.00 0.00 H new ATOM 0 HG CYS A 3 7.515 3.258 -4.415 1.00 0.00 H new ATOM 47 N LYS A 4 4.975 2.168 -5.523 1.00 0.00 N ATOM 48 CA LYS A 4 4.633 0.752 -5.492 1.00 0.00 C ATOM 49 C LYS A 4 4.580 0.222 -4.058 1.00 0.00 C ATOM 50 O LYS A 4 3.614 -0.433 -3.672 1.00 0.00 O ATOM 51 CB LYS A 4 5.661 -0.027 -6.323 1.00 0.00 C ATOM 52 CG LYS A 4 5.292 -1.515 -6.431 1.00 0.00 C ATOM 53 CD LYS A 4 6.359 -2.330 -7.174 1.00 0.00 C ATOM 54 CE LYS A 4 7.736 -2.337 -6.491 1.00 0.00 C ATOM 55 NZ LYS A 4 7.663 -2.766 -5.083 1.00 0.00 N ATOM 0 H LYS A 4 5.799 2.368 -6.089 1.00 0.00 H new ATOM 0 HA LYS A 4 3.639 0.618 -5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.725 0.406 -7.321 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.647 0.072 -5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.156 -1.926 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.338 -1.613 -6.949 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.010 -3.358 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.468 -1.931 -8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.406 -3.002 -7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.169 -1.338 -6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.624 -2.836 -4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.116 -2.071 -4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.198 -3.695 -5.027 1.00 0.00 H new ATOM 69 N VAL A 5 5.644 0.477 -3.292 1.00 0.00 N ATOM 70 CA VAL A 5 5.865 -0.120 -1.984 1.00 0.00 C ATOM 71 C VAL A 5 4.785 0.360 -1.017 1.00 0.00 C ATOM 72 O VAL A 5 3.923 -0.419 -0.611 1.00 0.00 O ATOM 73 CB VAL A 5 7.278 0.215 -1.476 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.531 -0.390 -0.088 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.351 -0.309 -2.436 1.00 0.00 C ATOM 0 H VAL A 5 6.386 1.117 -3.574 1.00 0.00 H new ATOM 0 HA VAL A 5 5.797 -1.205 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 5 7.339 1.302 -1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.538 -0.135 0.242 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.805 0.009 0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.430 -1.474 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.339 -0.057 -2.050 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.262 -1.392 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.217 0.148 -3.416 1.00 0.00 H new ATOM 85 N CYS A 6 4.838 1.643 -0.645 1.00 0.00 N ATOM 86 CA CYS A 6 4.013 2.185 0.422 1.00 0.00 C ATOM 87 C CYS A 6 2.564 2.382 -0.029 1.00 0.00 C ATOM 88 O CYS A 6 1.667 2.288 0.809 1.00 0.00 O ATOM 89 CB CYS A 6 4.625 3.472 0.988 1.00 0.00 C ATOM 90 SG CYS A 6 5.012 4.793 -0.188 1.00 0.00 S ATOM 0 H CYS A 6 5.456 2.329 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 6 3.989 1.455 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.938 3.874 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.543 3.207 1.512 1.00 0.00 H new ATOM 0 HG CYS A 6 6.292 4.811 -0.415 1.00 0.00 H new ATOM 95 N ARG A 7 2.335 2.647 -1.326 1.00 0.00 N ATOM 96 CA ARG A 7 1.042 3.066 -1.863 1.00 0.00 C ATOM 97 C ARG A 7 0.522 4.272 -1.083 1.00 0.00 C ATOM 98 O ARG A 7 -0.557 4.234 -0.495 1.00 0.00 O ATOM 99 CB ARG A 7 0.067 1.879 -1.912 1.00 0.00 C ATOM 100 CG ARG A 7 0.448 0.926 -3.054 1.00 0.00 C ATOM 101 CD ARG A 7 0.173 -0.535 -2.691 1.00 0.00 C ATOM 102 NE ARG A 7 1.172 -1.034 -1.735 1.00 0.00 N ATOM 103 CZ ARG A 7 1.157 -2.253 -1.170 1.00 0.00 C ATOM 104 NH1 ARG A 7 0.156 -3.110 -1.415 1.00 0.00 N ATOM 105 NH2 ARG A 7 2.160 -2.610 -0.358 1.00 0.00 N ATOM 0 H ARG A 7 3.061 2.573 -2.039 1.00 0.00 H new ATOM 0 HA ARG A 7 1.152 3.395 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.085 1.345 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.951 2.241 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.114 1.190 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.505 1.049 -3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.825 -0.626 -2.261 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.189 -1.147 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 7 1.935 -0.407 -1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.606 -2.840 -2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.156 -4.033 -0.980 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.924 -1.959 -0.174 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.160 -3.533 0.077 1.00 0.00 H new ATOM 119 N LYS A 8 1.332 5.336 -1.076 1.00 0.00 N ATOM 120 CA LYS A 8 1.018 6.625 -0.485 1.00 0.00 C ATOM 121 C LYS A 8 1.517 7.723 -1.418 1.00 0.00 C ATOM 122 O LYS A 8 2.389 7.487 -2.256 1.00 0.00 O ATOM 123 CB LYS A 8 1.695 6.762 0.886 1.00 0.00 C ATOM 124 CG LYS A 8 1.196 5.713 1.882 1.00 0.00 C ATOM 125 CD LYS A 8 1.915 5.854 3.227 1.00 0.00 C ATOM 126 CE LYS A 8 1.457 4.777 4.219 1.00 0.00 C ATOM 127 NZ LYS A 8 1.812 3.417 3.771 1.00 0.00 N ATOM 0 H LYS A 8 2.259 5.314 -1.501 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.060 6.711 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.774 6.665 0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.506 7.759 1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.121 5.824 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.362 4.714 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.992 5.778 3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.720 6.842 3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.910 4.966 5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.377 4.843 4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.622 2.739 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.243 3.167 2.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.822 3.386 3.523 1.00 0.00 H new ATOM 141 N LYS A 9 0.937 8.917 -1.269 1.00 0.00 N ATOM 142 CA LYS A 9 1.412 10.139 -1.890 1.00 0.00 C ATOM 143 C LYS A 9 1.397 11.224 -0.814 1.00 0.00 C ATOM 144 O LYS A 9 0.370 11.861 -0.584 1.00 0.00 O ATOM 145 CB LYS A 9 0.537 10.506 -3.098 1.00 0.00 C ATOM 146 CG LYS A 9 1.166 11.710 -3.805 1.00 0.00 C ATOM 147 CD LYS A 9 0.257 12.322 -4.873 1.00 0.00 C ATOM 148 CE LYS A 9 0.987 13.428 -5.649 1.00 0.00 C ATOM 149 NZ LYS A 9 1.627 14.419 -4.761 1.00 0.00 N ATOM 0 H LYS A 9 0.104 9.055 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 9 2.424 10.020 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.463 9.661 -3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.476 10.744 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.410 12.472 -3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.104 11.403 -4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.073 11.546 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.637 12.732 -4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.745 12.977 -6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.278 13.936 -6.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.942 15.236 -5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.943 14.735 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.447 13.985 -4.290 1.00 0.00 H new ATOM 163 N GLY A 10 2.541 11.426 -0.157 1.00 0.00 N ATOM 164 CA GLY A 10 2.703 12.451 0.862 1.00 0.00 C ATOM 165 C GLY A 10 4.183 12.723 1.092 1.00 0.00 C ATOM 166 O GLY A 10 4.614 13.875 1.088 1.00 0.00 O ATOM 0 H GLY A 10 3.384 10.876 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.200 13.367 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.235 12.129 1.792 1.00 0.00 H new ATOM 170 N GLU A 11 4.962 11.650 1.263 1.00 0.00 N ATOM 171 CA GLU A 11 6.400 11.687 1.468 1.00 0.00 C ATOM 172 C GLU A 11 7.158 11.862 0.144 1.00 0.00 C ATOM 173 O GLU A 11 8.198 11.239 -0.062 1.00 0.00 O ATOM 174 CB GLU A 11 6.847 10.444 2.264 1.00 0.00 C ATOM 175 CG GLU A 11 6.681 9.072 1.577 1.00 0.00 C ATOM 176 CD GLU A 11 5.234 8.587 1.460 1.00 0.00 C ATOM 177 OE1 GLU A 11 4.564 9.002 0.488 1.00 0.00 O ATOM 178 OE2 GLU A 11 4.821 7.808 2.346 1.00 0.00 O ATOM 0 H GLU A 11 4.588 10.701 1.261 1.00 0.00 H new ATOM 0 HA GLU A 11 6.652 12.564 2.064 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.899 10.568 2.522 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.289 10.423 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.114 9.126 0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.255 8.331 2.133 1.00 0.00 H new ATOM 185 N ASP A 12 6.664 12.738 -0.743 1.00 0.00 N ATOM 186 CA ASP A 12 7.215 12.952 -2.077 1.00 0.00 C ATOM 187 C ASP A 12 8.409 13.909 -1.999 1.00 0.00 C ATOM 188 O ASP A 12 8.403 14.974 -2.615 1.00 0.00 O ATOM 189 CB ASP A 12 6.126 13.494 -3.014 1.00 0.00 C ATOM 190 CG ASP A 12 4.937 12.559 -3.212 1.00 0.00 C ATOM 191 OD1 ASP A 12 5.126 11.325 -3.111 1.00 0.00 O ATOM 192 OD2 ASP A 12 3.853 13.097 -3.528 1.00 0.00 O ATOM 0 H ASP A 12 5.855 13.326 -0.543 1.00 0.00 H new ATOM 0 HA ASP A 12 7.566 12.003 -2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.764 14.443 -2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.573 13.704 -3.986 1.00 0.00 H new ATOM 197 N ASP A 13 9.441 13.517 -1.245 1.00 0.00 N ATOM 198 CA ASP A 13 10.731 14.188 -1.220 1.00 0.00 C ATOM 199 C ASP A 13 11.421 14.025 -2.573 1.00 0.00 C ATOM 200 O ASP A 13 11.722 15.007 -3.247 1.00 0.00 O ATOM 201 CB ASP A 13 11.568 13.626 -0.067 1.00 0.00 C ATOM 202 CG ASP A 13 12.939 14.293 0.009 1.00 0.00 C ATOM 203 OD1 ASP A 13 13.830 13.858 -0.751 1.00 0.00 O ATOM 204 OD2 ASP A 13 13.068 15.234 0.822 1.00 0.00 O ATOM 0 H ASP A 13 9.395 12.708 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 13 10.604 15.257 -1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.038 13.774 0.874 1.00 0.00 H new ATOM 0 HB3 ASP A 13 11.692 12.551 -0.197 1.00 0.00 H new ATOM 209 N LYS A 14 11.651 12.768 -2.958 1.00 0.00 N ATOM 210 CA LYS A 14 12.334 12.382 -4.178 1.00 0.00 C ATOM 211 C LYS A 14 12.111 10.887 -4.383 1.00 0.00 C ATOM 212 O LYS A 14 12.698 10.062 -3.684 1.00 0.00 O ATOM 213 CB LYS A 14 13.827 12.734 -4.100 1.00 0.00 C ATOM 214 CG LYS A 14 14.653 12.181 -5.273 1.00 0.00 C ATOM 215 CD LYS A 14 14.097 12.608 -6.640 1.00 0.00 C ATOM 216 CE LYS A 14 15.044 12.215 -7.778 1.00 0.00 C ATOM 217 NZ LYS A 14 15.224 10.755 -7.878 1.00 0.00 N ATOM 0 H LYS A 14 11.352 11.967 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 14 11.934 12.929 -5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.935 13.818 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.234 12.347 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 14 15.683 12.524 -5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.673 11.093 -5.217 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.123 12.145 -6.799 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.942 13.687 -6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.652 12.596 -8.721 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.013 12.688 -7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.859 10.537 -8.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.638 10.395 -6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.302 10.302 -8.038 1.00 0.00 H new ATOM 231 N LEU A 15 11.260 10.545 -5.352 1.00 0.00 N ATOM 232 CA LEU A 15 11.108 9.178 -5.819 1.00 0.00 C ATOM 233 C LEU A 15 12.382 8.791 -6.574 1.00 0.00 C ATOM 234 O LEU A 15 12.663 9.322 -7.649 1.00 0.00 O ATOM 235 CB LEU A 15 9.851 9.022 -6.686 1.00 0.00 C ATOM 236 CG LEU A 15 8.553 8.972 -5.859 1.00 0.00 C ATOM 237 CD1 LEU A 15 8.170 10.334 -5.264 1.00 0.00 C ATOM 238 CD2 LEU A 15 7.407 8.475 -6.747 1.00 0.00 C ATOM 0 H LEU A 15 10.658 11.214 -5.832 1.00 0.00 H new ATOM 0 HA LEU A 15 10.972 8.504 -4.973 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.796 9.853 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.934 8.110 -7.277 1.00 0.00 H new ATOM 0 HG LEU A 15 8.729 8.291 -5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.247 10.235 -4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.968 10.682 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.023 11.054 -6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.486 8.438 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.278 9.155 -7.589 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.641 7.478 -7.119 1.00 0.00 H new ATOM 250 N ILE A 16 13.172 7.903 -5.965 1.00 0.00 N ATOM 251 CA ILE A 16 14.334 7.268 -6.558 1.00 0.00 C ATOM 252 C ILE A 16 13.902 5.920 -7.139 1.00 0.00 C ATOM 253 O ILE A 16 13.848 4.916 -6.436 1.00 0.00 O ATOM 254 CB ILE A 16 15.479 7.185 -5.526 1.00 0.00 C ATOM 255 CG1 ILE A 16 16.628 6.315 -6.064 1.00 0.00 C ATOM 256 CG2 ILE A 16 15.041 6.720 -4.129 1.00 0.00 C ATOM 257 CD1 ILE A 16 17.921 6.533 -5.276 1.00 0.00 C ATOM 0 H ILE A 16 13.006 7.600 -5.005 1.00 0.00 H new ATOM 0 HA ILE A 16 14.738 7.856 -7.383 1.00 0.00 H new ATOM 0 HB ILE A 16 15.831 8.208 -5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.343 5.264 -6.012 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.799 6.548 -7.115 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.907 6.690 -3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 16 14.303 7.415 -3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.602 5.724 -4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.708 5.901 -5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 16 18.220 7.579 -5.349 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.757 6.275 -4.230 1.00 0.00 H new ATOM 269 N LEU A 17 13.594 5.906 -8.439 1.00 0.00 N ATOM 270 CA LEU A 17 13.207 4.697 -9.149 1.00 0.00 C ATOM 271 C LEU A 17 14.423 3.778 -9.262 1.00 0.00 C ATOM 272 O LEU A 17 15.556 4.254 -9.309 1.00 0.00 O ATOM 273 CB LEU A 17 12.706 5.061 -10.556 1.00 0.00 C ATOM 274 CG LEU A 17 11.238 5.511 -10.629 1.00 0.00 C ATOM 275 CD1 LEU A 17 10.904 6.652 -9.660 1.00 0.00 C ATOM 276 CD2 LEU A 17 10.928 5.953 -12.064 1.00 0.00 C ATOM 0 H LEU A 17 13.608 6.740 -9.026 1.00 0.00 H new ATOM 0 HA LEU A 17 12.409 4.191 -8.606 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.334 5.858 -10.954 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.838 4.196 -11.207 1.00 0.00 H new ATOM 0 HG LEU A 17 10.623 4.661 -10.334 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.853 6.921 -9.763 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.097 6.329 -8.637 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.524 7.518 -9.890 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.889 6.275 -12.129 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.582 6.780 -12.339 1.00 0.00 H new ATOM 0 HD23 LEU A 17 11.093 5.118 -12.745 1.00 0.00 H new ATOM 288 N CYS A 18 14.189 2.461 -9.289 1.00 0.00 N ATOM 289 CA CYS A 18 15.237 1.509 -9.622 1.00 0.00 C ATOM 290 C CYS A 18 15.408 1.485 -11.135 1.00 0.00 C ATOM 291 O CYS A 18 14.440 1.239 -11.847 1.00 0.00 O ATOM 292 CB CYS A 18 14.890 0.116 -9.102 1.00 0.00 C ATOM 293 SG CYS A 18 16.093 -1.141 -9.609 1.00 0.00 S ATOM 0 H CYS A 18 13.284 2.038 -9.084 1.00 0.00 H new ATOM 0 HA CYS A 18 16.170 1.814 -9.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.835 0.142 -8.014 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.901 -0.166 -9.464 1.00 0.00 H new ATOM 0 HG CYS A 18 16.216 -1.127 -10.903 1.00 0.00 H new ATOM 298 N ASP A 19 16.629 1.723 -11.627 1.00 0.00 N ATOM 299 CA ASP A 19 16.926 1.739 -13.052 1.00 0.00 C ATOM 300 C ASP A 19 16.621 0.377 -13.676 1.00 0.00 C ATOM 301 O ASP A 19 15.901 0.295 -14.670 1.00 0.00 O ATOM 302 CB ASP A 19 18.391 2.133 -13.265 1.00 0.00 C ATOM 303 CG ASP A 19 18.762 2.116 -14.744 1.00 0.00 C ATOM 304 OD1 ASP A 19 18.392 3.092 -15.433 1.00 0.00 O ATOM 305 OD2 ASP A 19 19.401 1.126 -15.160 1.00 0.00 O ATOM 0 H ASP A 19 17.440 1.911 -11.038 1.00 0.00 H new ATOM 0 HA ASP A 19 16.294 2.477 -13.546 1.00 0.00 H new ATOM 0 HB2 ASP A 19 18.565 3.128 -12.856 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.037 1.446 -12.718 1.00 0.00 H new ATOM 310 N GLU A 20 17.160 -0.680 -13.057 1.00 0.00 N ATOM 311 CA GLU A 20 17.181 -2.036 -13.582 1.00 0.00 C ATOM 312 C GLU A 20 15.772 -2.512 -13.944 1.00 0.00 C ATOM 313 O GLU A 20 15.520 -2.857 -15.097 1.00 0.00 O ATOM 314 CB GLU A 20 17.856 -2.954 -12.553 1.00 0.00 C ATOM 315 CG GLU A 20 18.040 -4.384 -13.072 1.00 0.00 C ATOM 316 CD GLU A 20 18.703 -5.270 -12.021 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.804 -4.889 -11.569 1.00 0.00 O ATOM 318 OE2 GLU A 20 18.093 -6.307 -11.681 1.00 0.00 O ATOM 0 H GLU A 20 17.608 -0.604 -12.144 1.00 0.00 H new ATOM 0 HA GLU A 20 17.757 -2.063 -14.507 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.828 -2.541 -12.285 1.00 0.00 H new ATOM 0 HB3 GLU A 20 17.257 -2.976 -11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 20 17.071 -4.802 -13.346 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.648 -4.370 -13.976 1.00 0.00 H new ATOM 325 N CYS A 21 14.861 -2.529 -12.962 1.00 0.00 N ATOM 326 CA CYS A 21 13.512 -3.058 -13.136 1.00 0.00 C ATOM 327 C CYS A 21 12.489 -1.969 -13.483 1.00 0.00 C ATOM 328 O CYS A 21 11.410 -2.303 -13.973 1.00 0.00 O ATOM 329 CB CYS A 21 13.090 -3.881 -11.912 1.00 0.00 C ATOM 330 SG CYS A 21 13.045 -3.021 -10.317 1.00 0.00 S ATOM 0 H CYS A 21 15.045 -2.174 -12.024 1.00 0.00 H new ATOM 0 HA CYS A 21 13.534 -3.726 -13.997 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.098 -4.290 -12.104 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.771 -4.727 -11.821 1.00 0.00 H new ATOM 0 HG CYS A 21 14.161 -2.379 -10.138 1.00 0.00 H new ATOM 335 N ASN A 22 12.806 -0.689 -13.232 1.00 0.00 N ATOM 336 CA ASN A 22 11.954 0.462 -13.531 1.00 0.00 C ATOM 337 C ASN A 22 10.687 0.466 -12.668 1.00 0.00 C ATOM 338 O ASN A 22 9.591 0.711 -13.169 1.00 0.00 O ATOM 339 CB ASN A 22 11.685 0.563 -15.042 1.00 0.00 C ATOM 340 CG ASN A 22 11.159 1.942 -15.441 1.00 0.00 C ATOM 341 OD1 ASN A 22 10.009 2.079 -15.851 1.00 0.00 O ATOM 342 ND2 ASN A 22 12.004 2.970 -15.333 1.00 0.00 N ATOM 0 H ASN A 22 13.692 -0.423 -12.802 1.00 0.00 H new ATOM 0 HA ASN A 22 12.486 1.374 -13.258 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.605 0.354 -15.588 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.962 -0.199 -15.333 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.702 3.908 -15.595 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.952 2.817 -14.988 1.00 0.00 H new ATOM 349 N LYS A 23 10.844 0.189 -11.366 1.00 0.00 N ATOM 350 CA LYS A 23 9.816 0.330 -10.342 1.00 0.00 C ATOM 351 C LYS A 23 10.130 1.534 -9.450 1.00 0.00 C ATOM 352 O LYS A 23 11.279 1.966 -9.356 1.00 0.00 O ATOM 353 CB LYS A 23 9.734 -0.959 -9.511 1.00 0.00 C ATOM 354 CG LYS A 23 8.920 -2.094 -10.157 1.00 0.00 C ATOM 355 CD LYS A 23 9.366 -2.438 -11.579 1.00 0.00 C ATOM 356 CE LYS A 23 8.779 -3.761 -12.073 1.00 0.00 C ATOM 357 NZ LYS A 23 9.109 -3.981 -13.493 1.00 0.00 N ATOM 0 H LYS A 23 11.728 -0.153 -10.989 1.00 0.00 H new ATOM 0 HA LYS A 23 8.850 0.499 -10.817 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.746 -1.318 -9.323 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.295 -0.722 -8.542 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.999 -2.986 -9.535 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.868 -1.810 -10.174 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.066 -1.637 -12.254 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.454 -2.492 -11.612 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.168 -4.584 -11.473 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.697 -3.755 -11.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.327 -4.986 -13.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.298 -3.708 -14.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.935 -3.404 -13.751 1.00 0.00 H new ATOM 371 N ALA A 24 9.088 2.054 -8.791 1.00 0.00 N ATOM 372 CA ALA A 24 9.093 3.313 -8.060 1.00 0.00 C ATOM 373 C ALA A 24 9.256 3.080 -6.559 1.00 0.00 C ATOM 374 O ALA A 24 8.615 2.199 -5.986 1.00 0.00 O ATOM 375 CB ALA A 24 7.796 4.074 -8.347 1.00 0.00 C ATOM 0 H ALA A 24 8.183 1.584 -8.755 1.00 0.00 H new ATOM 0 HA ALA A 24 9.943 3.907 -8.395 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.799 5.017 -7.800 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.721 4.275 -9.416 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.944 3.473 -8.030 1.00 0.00 H new ATOM 381 N PHE A 25 10.119 3.894 -5.940 1.00 0.00 N ATOM 382 CA PHE A 25 10.592 3.744 -4.574 1.00 0.00 C ATOM 383 C PHE A 25 10.950 5.130 -4.043 1.00 0.00 C ATOM 384 O PHE A 25 11.738 5.834 -4.670 1.00 0.00 O ATOM 385 CB PHE A 25 11.856 2.865 -4.555 1.00 0.00 C ATOM 386 CG PHE A 25 11.610 1.370 -4.555 1.00 0.00 C ATOM 387 CD1 PHE A 25 11.441 0.679 -5.771 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.653 0.653 -3.345 1.00 0.00 C ATOM 389 CE1 PHE A 25 11.255 -0.713 -5.772 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.521 -0.748 -3.353 1.00 0.00 C ATOM 391 CZ PHE A 25 11.290 -1.427 -4.562 1.00 0.00 C ATOM 0 H PHE A 25 10.520 4.709 -6.405 1.00 0.00 H new ATOM 0 HA PHE A 25 9.820 3.279 -3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.465 3.116 -5.424 1.00 0.00 H new ATOM 0 HB3 PHE A 25 12.441 3.119 -3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 25 11.455 1.221 -6.705 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.787 1.178 -2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.085 -1.235 -6.702 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.597 -1.302 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.140 -2.496 -4.561 1.00 0.00 H new ATOM 401 N HIS A 26 10.371 5.541 -2.909 1.00 0.00 N ATOM 402 CA HIS A 26 10.851 6.730 -2.217 1.00 0.00 C ATOM 403 C HIS A 26 12.173 6.375 -1.529 1.00 0.00 C ATOM 404 O HIS A 26 12.500 5.198 -1.370 1.00 0.00 O ATOM 405 CB HIS A 26 9.843 7.230 -1.178 1.00 0.00 C ATOM 406 CG HIS A 26 8.507 7.670 -1.719 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.352 6.888 -1.748 1.00 0.00 N ATOM 408 CD2 HIS A 26 8.199 8.948 -2.093 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.367 7.731 -2.107 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.844 8.969 -2.326 1.00 0.00 N ATOM 0 H HIS A 26 9.583 5.073 -2.461 1.00 0.00 H new ATOM 0 HA HIS A 26 10.990 7.532 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.675 6.436 -0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.289 8.066 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.884 9.777 -2.187 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.329 7.450 -2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.297 9.780 -2.614 1.00 0.00 H new ATOM 418 N LEU A 27 12.916 7.395 -1.090 1.00 0.00 N ATOM 419 CA LEU A 27 14.086 7.226 -0.235 1.00 0.00 C ATOM 420 C LEU A 27 13.752 6.335 0.967 1.00 0.00 C ATOM 421 O LEU A 27 14.441 5.350 1.232 1.00 0.00 O ATOM 422 CB LEU A 27 14.581 8.600 0.238 1.00 0.00 C ATOM 423 CG LEU A 27 15.005 9.542 -0.901 1.00 0.00 C ATOM 424 CD1 LEU A 27 15.157 10.960 -0.352 1.00 0.00 C ATOM 425 CD2 LEU A 27 16.332 9.123 -1.540 1.00 0.00 C ATOM 0 H LEU A 27 12.717 8.368 -1.322 1.00 0.00 H new ATOM 0 HA LEU A 27 14.875 6.740 -0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.791 9.079 0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.427 8.458 0.911 1.00 0.00 H new ATOM 0 HG LEU A 27 14.231 9.495 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.458 11.631 -1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 27 14.206 11.294 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 27 15.916 10.968 0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 27 16.587 9.820 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.118 9.132 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.236 8.118 -1.952 1.00 0.00 H new ATOM 437 N PHE A 28 12.656 6.671 1.654 1.00 0.00 N ATOM 438 CA PHE A 28 12.122 5.946 2.799 1.00 0.00 C ATOM 439 C PHE A 28 11.927 4.459 2.495 1.00 0.00 C ATOM 440 O PHE A 28 12.203 3.611 3.341 1.00 0.00 O ATOM 441 CB PHE A 28 10.786 6.570 3.211 1.00 0.00 C ATOM 442 CG PHE A 28 10.833 8.077 3.370 1.00 0.00 C ATOM 443 CD1 PHE A 28 11.471 8.650 4.487 1.00 0.00 C ATOM 444 CD2 PHE A 28 10.354 8.907 2.340 1.00 0.00 C ATOM 445 CE1 PHE A 28 11.580 10.047 4.595 1.00 0.00 C ATOM 446 CE2 PHE A 28 10.527 10.298 2.416 1.00 0.00 C ATOM 447 CZ PHE A 28 11.087 10.872 3.568 1.00 0.00 C ATOM 0 H PHE A 28 12.098 7.490 1.413 1.00 0.00 H new ATOM 0 HA PHE A 28 12.843 6.022 3.613 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.033 6.317 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.464 6.125 4.153 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.877 8.016 5.261 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.852 8.473 1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.042 10.487 5.466 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.230 10.926 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.139 11.946 3.666 1.00 0.00 H new ATOM 457 N CYS A 29 11.422 4.151 1.295 1.00 0.00 N ATOM 458 CA CYS A 29 11.046 2.804 0.899 1.00 0.00 C ATOM 459 C CYS A 29 12.281 1.934 0.646 1.00 0.00 C ATOM 460 O CYS A 29 12.191 0.712 0.752 1.00 0.00 O ATOM 461 CB CYS A 29 10.120 2.870 -0.317 1.00 0.00 C ATOM 462 SG CYS A 29 8.650 3.894 -0.039 1.00 0.00 S ATOM 0 H CYS A 29 11.264 4.847 0.566 1.00 0.00 H new ATOM 0 HA CYS A 29 10.501 2.328 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.675 3.266 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.807 1.860 -0.583 1.00 0.00 H new ATOM 0 HG CYS A 29 7.944 3.945 -1.129 1.00 0.00 H new ATOM 467 N LEU A 30 13.427 2.548 0.316 1.00 0.00 N ATOM 468 CA LEU A 30 14.706 1.851 0.283 1.00 0.00 C ATOM 469 C LEU A 30 15.123 1.522 1.716 1.00 0.00 C ATOM 470 O LEU A 30 15.363 0.360 2.041 1.00 0.00 O ATOM 471 CB LEU A 30 15.777 2.683 -0.439 1.00 0.00 C ATOM 472 CG LEU A 30 15.424 3.041 -1.891 1.00 0.00 C ATOM 473 CD1 LEU A 30 16.546 3.897 -2.485 1.00 0.00 C ATOM 474 CD2 LEU A 30 15.247 1.796 -2.764 1.00 0.00 C ATOM 0 H LEU A 30 13.486 3.535 0.067 1.00 0.00 H new ATOM 0 HA LEU A 30 14.600 0.925 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 30 15.944 3.604 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.717 2.131 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 30 14.479 3.584 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.301 4.154 -3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.656 4.810 -1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.481 3.337 -2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.998 2.097 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 30 16.174 1.222 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.443 1.181 -2.361 1.00 0.00 H new ATOM 486 N ARG A 31 15.198 2.552 2.565 1.00 0.00 N ATOM 487 CA ARG A 31 15.360 2.421 4.009 1.00 0.00 C ATOM 488 C ARG A 31 14.918 3.731 4.674 1.00 0.00 C ATOM 489 O ARG A 31 15.199 4.801 4.135 1.00 0.00 O ATOM 490 CB ARG A 31 16.805 2.031 4.377 1.00 0.00 C ATOM 491 CG ARG A 31 17.856 3.063 3.952 1.00 0.00 C ATOM 492 CD ARG A 31 19.262 2.599 4.349 1.00 0.00 C ATOM 493 NE ARG A 31 20.307 3.484 3.812 1.00 0.00 N ATOM 494 CZ ARG A 31 20.668 4.682 4.309 1.00 0.00 C ATOM 495 NH1 ARG A 31 20.050 5.202 5.377 1.00 0.00 N ATOM 496 NH2 ARG A 31 21.660 5.362 3.721 1.00 0.00 N ATOM 0 H ARG A 31 15.146 3.522 2.255 1.00 0.00 H new ATOM 0 HA ARG A 31 14.730 1.613 4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.868 1.886 5.455 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.042 1.074 3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.809 3.215 2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 31 17.639 4.024 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.339 2.565 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.425 1.584 3.986 1.00 0.00 H new ATOM 0 HE ARG A 31 20.806 3.159 2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 31 19.292 4.689 5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.337 6.111 5.740 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.133 4.971 2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.943 6.271 4.088 1.00 0.00 H new ATOM 510 N PRO A 32 14.223 3.675 5.824 1.00 0.00 N ATOM 511 CA PRO A 32 13.571 4.832 6.428 1.00 0.00 C ATOM 512 C PRO A 32 14.571 5.950 6.736 1.00 0.00 C ATOM 513 O PRO A 32 14.260 7.124 6.546 1.00 0.00 O ATOM 514 CB PRO A 32 12.889 4.309 7.695 1.00 0.00 C ATOM 515 CG PRO A 32 13.725 3.088 8.074 1.00 0.00 C ATOM 516 CD PRO A 32 14.137 2.526 6.713 1.00 0.00 C ATOM 0 HA PRO A 32 12.847 5.280 5.748 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.889 5.057 8.488 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.849 4.041 7.509 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.590 3.362 8.678 1.00 0.00 H new ATOM 0 HG3 PRO A 32 13.148 2.366 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 32 15.094 2.007 6.777 1.00 0.00 H new ATOM 0 HD3 PRO A 32 13.406 1.803 6.350 1.00 0.00 H new ATOM 524 N ALA A 33 15.779 5.583 7.184 1.00 0.00 N ATOM 525 CA ALA A 33 16.810 6.523 7.594 1.00 0.00 C ATOM 526 C ALA A 33 17.645 7.044 6.415 1.00 0.00 C ATOM 527 O ALA A 33 18.684 7.660 6.646 1.00 0.00 O ATOM 528 CB ALA A 33 17.700 5.852 8.644 1.00 0.00 C ATOM 0 H ALA A 33 16.064 4.607 7.270 1.00 0.00 H new ATOM 0 HA ALA A 33 16.321 7.399 8.021 1.00 0.00 H new ATOM 0 HB1 ALA A 33 18.478 6.547 8.960 1.00 0.00 H new ATOM 0 HB2 ALA A 33 17.096 5.568 9.505 1.00 0.00 H new ATOM 0 HB3 ALA A 33 18.161 4.962 8.215 1.00 0.00 H new ATOM 534 N LEU A 34 17.229 6.800 5.162 1.00 0.00 N ATOM 535 CA LEU A 34 17.833 7.436 3.999 1.00 0.00 C ATOM 536 C LEU A 34 17.302 8.865 3.898 1.00 0.00 C ATOM 537 O LEU A 34 16.280 9.114 3.262 1.00 0.00 O ATOM 538 CB LEU A 34 17.559 6.605 2.735 1.00 0.00 C ATOM 539 CG LEU A 34 18.179 7.174 1.449 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.698 7.336 1.541 1.00 0.00 C ATOM 541 CD2 LEU A 34 17.870 6.232 0.282 1.00 0.00 C ATOM 0 H LEU A 34 16.469 6.159 4.936 1.00 0.00 H new ATOM 0 HA LEU A 34 18.917 7.484 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 34 17.939 5.595 2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.481 6.522 2.597 1.00 0.00 H new ATOM 0 HG LEU A 34 17.744 8.162 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 34 20.078 7.742 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 34 19.943 8.017 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 34 20.157 6.365 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 34 18.308 6.631 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 34 18.292 5.248 0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 34 16.790 6.146 0.160 1.00 0.00 H new ATOM 553 N TYR A 35 18.000 9.793 4.558 1.00 0.00 N ATOM 554 CA TYR A 35 17.794 11.230 4.426 1.00 0.00 C ATOM 555 C TYR A 35 18.676 11.801 3.311 1.00 0.00 C ATOM 556 O TYR A 35 18.370 12.856 2.758 1.00 0.00 O ATOM 557 CB TYR A 35 18.091 11.899 5.771 1.00 0.00 C ATOM 558 CG TYR A 35 17.322 11.291 6.930 1.00 0.00 C ATOM 559 CD1 TYR A 35 15.916 11.352 6.946 1.00 0.00 C ATOM 560 CD2 TYR A 35 17.999 10.569 7.931 1.00 0.00 C ATOM 561 CE1 TYR A 35 15.191 10.701 7.959 1.00 0.00 C ATOM 562 CE2 TYR A 35 17.275 9.933 8.955 1.00 0.00 C ATOM 563 CZ TYR A 35 15.870 9.995 8.966 1.00 0.00 C ATOM 564 OH TYR A 35 15.164 9.352 9.940 1.00 0.00 O ATOM 0 H TYR A 35 18.743 9.555 5.215 1.00 0.00 H new ATOM 0 HA TYR A 35 16.758 11.430 4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 35 19.159 11.827 5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 35 17.850 12.960 5.702 1.00 0.00 H new ATOM 0 HD1 TYR A 35 15.392 11.901 6.177 1.00 0.00 H new ATOM 0 HD2 TYR A 35 19.077 10.503 7.912 1.00 0.00 H new ATOM 0 HE1 TYR A 35 14.112 10.744 7.963 1.00 0.00 H new ATOM 0 HE2 TYR A 35 17.798 9.397 9.733 1.00 0.00 H new ATOM 0 HH TYR A 35 15.785 8.912 10.557 1.00 0.00 H new ATOM 574 N GLU A 36 19.751 11.084 2.964 1.00 0.00 N ATOM 575 CA GLU A 36 20.627 11.388 1.846 1.00 0.00 C ATOM 576 C GLU A 36 19.873 11.139 0.536 1.00 0.00 C ATOM 577 O GLU A 36 18.933 10.347 0.510 1.00 0.00 O ATOM 578 CB GLU A 36 21.892 10.511 1.909 1.00 0.00 C ATOM 579 CG GLU A 36 22.490 10.336 3.318 1.00 0.00 C ATOM 580 CD GLU A 36 21.906 9.136 4.073 1.00 0.00 C ATOM 581 OE1 GLU A 36 22.453 8.026 3.894 1.00 0.00 O ATOM 582 OE2 GLU A 36 20.911 9.336 4.803 1.00 0.00 O ATOM 0 H GLU A 36 20.038 10.250 3.476 1.00 0.00 H new ATOM 0 HA GLU A 36 20.932 12.433 1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 36 21.654 9.526 1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 36 22.651 10.947 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 36 23.570 10.215 3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 36 22.314 11.243 3.897 1.00 0.00 H new ATOM 589 N VAL A 37 20.279 11.816 -0.545 1.00 0.00 N ATOM 590 CA VAL A 37 19.590 11.790 -1.832 1.00 0.00 C ATOM 591 C VAL A 37 20.592 11.358 -2.908 1.00 0.00 C ATOM 592 O VAL A 37 21.303 12.207 -3.444 1.00 0.00 O ATOM 593 CB VAL A 37 18.983 13.175 -2.134 1.00 0.00 C ATOM 594 CG1 VAL A 37 18.157 13.126 -3.427 1.00 0.00 C ATOM 595 CG2 VAL A 37 18.081 13.658 -0.989 1.00 0.00 C ATOM 0 H VAL A 37 21.111 12.406 -0.545 1.00 0.00 H new ATOM 0 HA VAL A 37 18.766 11.077 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 37 19.813 13.873 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.735 14.111 -3.627 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.798 12.831 -4.257 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.350 12.401 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 37 17.671 14.637 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 37 17.266 12.949 -0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 37 18.665 13.731 -0.072 1.00 0.00 H new ATOM 605 N PRO A 38 20.669 10.058 -3.239 1.00 0.00 N ATOM 606 CA PRO A 38 21.563 9.562 -4.268 1.00 0.00 C ATOM 607 C PRO A 38 20.771 9.394 -5.561 1.00 0.00 C ATOM 608 O PRO A 38 20.425 8.274 -5.933 1.00 0.00 O ATOM 609 CB PRO A 38 22.064 8.226 -3.725 1.00 0.00 C ATOM 610 CG PRO A 38 20.849 7.685 -2.971 1.00 0.00 C ATOM 611 CD PRO A 38 20.122 8.940 -2.479 1.00 0.00 C ATOM 0 HA PRO A 38 22.397 10.227 -4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 38 22.374 7.555 -4.526 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.923 8.354 -3.067 1.00 0.00 H new ATOM 0 HG2 PRO A 38 20.212 7.085 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 38 21.148 7.047 -2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 38 19.047 8.853 -2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 38 20.277 9.084 -1.410 1.00 0.00 H new ATOM 619 N ASP A 39 20.489 10.505 -6.253 1.00 0.00 N ATOM 620 CA ASP A 39 19.828 10.480 -7.550 1.00 0.00 C ATOM 621 C ASP A 39 20.822 10.041 -8.633 1.00 0.00 C ATOM 622 O ASP A 39 21.173 10.804 -9.532 1.00 0.00 O ATOM 623 CB ASP A 39 19.191 11.849 -7.832 1.00 0.00 C ATOM 624 CG ASP A 39 18.329 11.839 -9.093 1.00 0.00 C ATOM 625 OD1 ASP A 39 17.601 10.839 -9.280 1.00 0.00 O ATOM 626 OD2 ASP A 39 18.387 12.843 -9.833 1.00 0.00 O ATOM 0 H ASP A 39 20.715 11.443 -5.924 1.00 0.00 H new ATOM 0 HA ASP A 39 19.020 9.748 -7.552 1.00 0.00 H new ATOM 0 HB2 ASP A 39 18.580 12.145 -6.979 1.00 0.00 H new ATOM 0 HB3 ASP A 39 19.976 12.598 -7.937 1.00 0.00 H new ATOM 631 N GLY A 40 21.274 8.790 -8.521 1.00 0.00 N ATOM 632 CA GLY A 40 22.364 8.216 -9.284 1.00 0.00 C ATOM 633 C GLY A 40 22.422 6.712 -9.022 1.00 0.00 C ATOM 634 O GLY A 40 22.446 5.921 -9.963 1.00 0.00 O ATOM 0 H GLY A 40 20.865 8.126 -7.863 1.00 0.00 H new ATOM 0 HA2 GLY A 40 22.220 8.407 -10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 40 23.307 8.683 -9.001 1.00 0.00 H new ATOM 638 N GLU A 41 22.409 6.323 -7.738 1.00 0.00 N ATOM 639 CA GLU A 41 22.358 4.933 -7.302 1.00 0.00 C ATOM 640 C GLU A 41 20.921 4.408 -7.400 1.00 0.00 C ATOM 641 O GLU A 41 20.316 4.038 -6.394 1.00 0.00 O ATOM 642 CB GLU A 41 22.904 4.819 -5.872 1.00 0.00 C ATOM 643 CG GLU A 41 24.342 5.342 -5.755 1.00 0.00 C ATOM 644 CD GLU A 41 24.847 5.229 -4.320 1.00 0.00 C ATOM 645 OE1 GLU A 41 25.244 4.105 -3.945 1.00 0.00 O ATOM 646 OE2 GLU A 41 24.816 6.266 -3.623 1.00 0.00 O ATOM 0 H GLU A 41 22.434 6.986 -6.963 1.00 0.00 H new ATOM 0 HA GLU A 41 22.983 4.320 -7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 41 22.260 5.378 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 41 22.872 3.777 -5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 41 24.994 4.776 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 41 24.382 6.382 -6.078 1.00 0.00 H new ATOM 653 N TRP A 42 20.381 4.377 -8.622 1.00 0.00 N ATOM 654 CA TRP A 42 19.014 3.972 -8.908 1.00 0.00 C ATOM 655 C TRP A 42 18.909 2.448 -8.828 1.00 0.00 C ATOM 656 O TRP A 42 18.979 1.748 -9.839 1.00 0.00 O ATOM 657 CB TRP A 42 18.594 4.522 -10.277 1.00 0.00 C ATOM 658 CG TRP A 42 18.087 5.932 -10.300 1.00 0.00 C ATOM 659 CD1 TRP A 42 18.516 6.953 -9.524 1.00 0.00 C ATOM 660 CD2 TRP A 42 17.010 6.480 -11.119 1.00 0.00 C ATOM 661 NE1 TRP A 42 17.784 8.087 -9.806 1.00 0.00 N ATOM 662 CE2 TRP A 42 16.832 7.852 -10.774 1.00 0.00 C ATOM 663 CE3 TRP A 42 16.159 5.955 -12.117 1.00 0.00 C ATOM 664 CZ2 TRP A 42 15.858 8.660 -11.381 1.00 0.00 C ATOM 665 CZ3 TRP A 42 15.189 6.760 -12.743 1.00 0.00 C ATOM 666 CH2 TRP A 42 15.030 8.106 -12.369 1.00 0.00 C ATOM 0 H TRP A 42 20.902 4.641 -9.458 1.00 0.00 H new ATOM 0 HA TRP A 42 18.327 4.385 -8.169 1.00 0.00 H new ATOM 0 HB2 TRP A 42 19.449 4.455 -10.949 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.818 3.873 -10.683 1.00 0.00 H new ATOM 0 HD1 TRP A 42 19.310 6.890 -8.795 1.00 0.00 H new ATOM 0 HE1 TRP A 42 17.929 8.989 -9.353 1.00 0.00 H new ATOM 0 HE3 TRP A 42 16.254 4.918 -12.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 15.747 9.695 -11.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 14.562 6.341 -13.516 1.00 0.00 H new ATOM 0 HH2 TRP A 42 14.272 8.713 -12.842 1.00 0.00 H new ATOM 677 N GLN A 43 18.732 1.949 -7.600 1.00 0.00 N ATOM 678 CA GLN A 43 18.550 0.544 -7.275 1.00 0.00 C ATOM 679 C GLN A 43 17.422 0.395 -6.252 1.00 0.00 C ATOM 680 O GLN A 43 16.949 1.380 -5.687 1.00 0.00 O ATOM 681 CB GLN A 43 19.860 -0.018 -6.704 1.00 0.00 C ATOM 682 CG GLN A 43 20.965 -0.192 -7.754 1.00 0.00 C ATOM 683 CD GLN A 43 20.662 -1.340 -8.714 1.00 0.00 C ATOM 684 OE1 GLN A 43 21.021 -2.484 -8.437 1.00 0.00 O ATOM 685 NE2 GLN A 43 20.015 -1.045 -9.843 1.00 0.00 N ATOM 0 H GLN A 43 18.712 2.546 -6.774 1.00 0.00 H new ATOM 0 HA GLN A 43 18.284 -0.010 -8.175 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.219 0.647 -5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 43 19.659 -0.982 -6.238 1.00 0.00 H new ATOM 0 HG2 GLN A 43 21.078 0.733 -8.319 1.00 0.00 H new ATOM 0 HG3 GLN A 43 21.915 -0.378 -7.254 1.00 0.00 H new ATOM 0 HE21 GLN A 43 19.735 -0.083 -10.034 1.00 0.00 H new ATOM 0 HE22 GLN A 43 19.800 -1.782 -10.515 1.00 0.00 H new ATOM 694 N CYS A 44 16.993 -0.853 -6.033 1.00 0.00 N ATOM 695 CA CYS A 44 16.098 -1.245 -4.955 1.00 0.00 C ATOM 696 C CYS A 44 16.608 -2.557 -4.354 1.00 0.00 C ATOM 697 O CYS A 44 17.253 -3.326 -5.066 1.00 0.00 O ATOM 698 CB CYS A 44 14.662 -1.372 -5.477 1.00 0.00 C ATOM 699 SG CYS A 44 14.375 -2.622 -6.754 1.00 0.00 S ATOM 0 H CYS A 44 17.272 -1.637 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 44 16.085 -0.485 -4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.010 -1.592 -4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 44 14.356 -0.404 -5.873 1.00 0.00 H new ATOM 0 HG CYS A 44 14.951 -2.253 -7.860 1.00 0.00 H new ATOM 704 N PRO A 45 16.333 -2.839 -3.067 1.00 0.00 N ATOM 705 CA PRO A 45 16.909 -3.975 -2.353 1.00 0.00 C ATOM 706 C PRO A 45 16.396 -5.336 -2.848 1.00 0.00 C ATOM 707 O PRO A 45 16.848 -6.367 -2.354 1.00 0.00 O ATOM 708 CB PRO A 45 16.574 -3.741 -0.875 1.00 0.00 C ATOM 709 CG PRO A 45 15.311 -2.885 -0.928 1.00 0.00 C ATOM 710 CD PRO A 45 15.569 -2.007 -2.149 1.00 0.00 C ATOM 0 HA PRO A 45 17.984 -4.026 -2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 45 16.401 -4.680 -0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 45 17.384 -3.229 -0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.413 -3.491 -1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 45 15.181 -2.294 -0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.633 -1.679 -2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 45 16.124 -1.109 -1.877 1.00 0.00 H new ATOM 718 N ALA A 46 15.456 -5.357 -3.804 1.00 0.00 N ATOM 719 CA ALA A 46 15.056 -6.566 -4.505 1.00 0.00 C ATOM 720 C ALA A 46 16.131 -6.937 -5.528 1.00 0.00 C ATOM 721 O ALA A 46 16.542 -8.093 -5.602 1.00 0.00 O ATOM 722 CB ALA A 46 13.704 -6.341 -5.186 1.00 0.00 C ATOM 0 H ALA A 46 14.953 -4.523 -4.108 1.00 0.00 H new ATOM 0 HA ALA A 46 14.950 -7.389 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.406 -7.248 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.955 -6.094 -4.434 1.00 0.00 H new ATOM 0 HB3 ALA A 46 13.788 -5.520 -5.898 1.00 0.00 H new ATOM 728 N CYS A 47 16.575 -5.952 -6.320 1.00 0.00 N ATOM 729 CA CYS A 47 17.596 -6.129 -7.337 1.00 0.00 C ATOM 730 C CYS A 47 18.978 -6.201 -6.688 1.00 0.00 C ATOM 731 O CYS A 47 19.691 -7.187 -6.856 1.00 0.00 O ATOM 732 CB CYS A 47 17.513 -4.982 -8.346 1.00 0.00 C ATOM 733 SG CYS A 47 15.994 -4.966 -9.331 1.00 0.00 S ATOM 0 H CYS A 47 16.222 -4.997 -6.263 1.00 0.00 H new ATOM 0 HA CYS A 47 17.429 -7.067 -7.867 1.00 0.00 H new ATOM 0 HB2 CYS A 47 17.595 -4.036 -7.811 1.00 0.00 H new ATOM 0 HB3 CYS A 47 18.368 -5.043 -9.019 1.00 0.00 H new ATOM 0 HG CYS A 47 15.699 -3.742 -9.654 1.00 0.00 H new ATOM 738 N GLN A 48 19.348 -5.146 -5.953 1.00 0.00 N ATOM 739 CA GLN A 48 20.624 -5.033 -5.266 1.00 0.00 C ATOM 740 C GLN A 48 20.616 -5.948 -4.035 1.00 0.00 C ATOM 741 O GLN A 48 19.642 -5.932 -3.287 1.00 0.00 O ATOM 742 CB GLN A 48 20.825 -3.564 -4.878 1.00 0.00 C ATOM 743 CG GLN A 48 22.179 -3.260 -4.224 1.00 0.00 C ATOM 744 CD GLN A 48 23.380 -3.641 -5.090 1.00 0.00 C ATOM 745 OE1 GLN A 48 24.337 -4.230 -4.592 1.00 0.00 O ATOM 746 NE2 GLN A 48 23.351 -3.300 -6.381 1.00 0.00 N ATOM 0 H GLN A 48 18.748 -4.331 -5.821 1.00 0.00 H new ATOM 0 HA GLN A 48 21.449 -5.345 -5.906 1.00 0.00 H new ATOM 0 HB2 GLN A 48 20.720 -2.948 -5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.030 -3.270 -4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 48 22.231 -2.196 -3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 48 22.242 -3.794 -3.276 1.00 0.00 H new ATOM 0 HE21 GLN A 48 22.540 -2.812 -6.761 1.00 0.00 H new ATOM 0 HE22 GLN A 48 24.139 -3.528 -6.987 1.00 0.00 H new