USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 6 CYS SG : rot 155:sc= -0.293 USER MOD Set 1.2: A 9 CYS SG : rot -8:sc= 1.56 USER MOD Set 1.3: A 39 CYS SG : rot -153:sc= -1.16 USER MOD Set 1.4: A 42 CYS SG : rot -97:sc= -4.4! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -145:sc= 0.0319 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -33:sc= 1.11 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.534 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 85:sc= 1.04 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 152:sc= -0.15 (180deg=-0.824) USER MOD Single : A 51 LYS NZ :NH3+ -157:sc= -0.0142 (180deg=-0.425) USER MOD Single : A 52 GLN : amide:sc=-0.000176 K(o=-0.00018,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.187 13.017 -0.860 1.00 0.00 N ATOM 2 CA MET A 1 -3.621 12.174 -1.899 1.00 0.00 C ATOM 3 C MET A 1 -4.305 10.806 -1.929 1.00 0.00 C ATOM 4 O MET A 1 -5.387 10.637 -1.369 1.00 0.00 O ATOM 5 CB MET A 1 -2.123 11.990 -1.648 1.00 0.00 C ATOM 6 CG MET A 1 -1.312 12.314 -2.904 1.00 0.00 C ATOM 7 SD MET A 1 -0.329 13.780 -2.635 1.00 0.00 S ATOM 8 CE MET A 1 -1.416 15.014 -3.330 1.00 0.00 C ATOM 0 H1 MET A 1 -4.196 14.006 -1.182 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.160 12.711 -0.656 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.611 12.939 0.003 1.00 0.00 H new ATOM 0 HA MET A 1 -3.780 12.660 -2.861 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.806 12.636 -0.829 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.926 10.964 -1.338 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.665 11.474 -3.156 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.982 12.466 -3.750 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.953 15.997 -3.244 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.597 14.789 -4.381 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.363 15.011 -2.790 1.00 0.00 H new ATOM 20 N ASP A 2 -3.646 9.865 -2.589 1.00 0.00 N ATOM 21 CA ASP A 2 -4.178 8.517 -2.699 1.00 0.00 C ATOM 22 C ASP A 2 -3.431 7.598 -1.731 1.00 0.00 C ATOM 23 O ASP A 2 -2.739 6.673 -2.155 1.00 0.00 O ATOM 24 CB ASP A 2 -3.991 7.965 -4.114 1.00 0.00 C ATOM 25 CG ASP A 2 -4.466 8.889 -5.236 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.629 9.319 -5.261 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.574 9.171 -6.125 1.00 0.00 O ATOM 0 H ASP A 2 -2.749 10.009 -3.053 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.242 8.554 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.934 7.747 -4.266 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.526 7.018 -4.192 1.00 0.00 H new ATOM 32 N ILE A 3 -3.595 7.884 -0.447 1.00 0.00 N ATOM 33 CA ILE A 3 -2.945 7.094 0.585 1.00 0.00 C ATOM 34 C ILE A 3 -3.890 5.981 1.040 1.00 0.00 C ATOM 35 O ILE A 3 -5.111 6.119 1.038 1.00 0.00 O ATOM 36 CB ILE A 3 -2.462 7.995 1.723 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.560 9.112 1.194 1.00 0.00 C ATOM 38 CG2 ILE A 3 -1.776 7.175 2.818 1.00 0.00 C ATOM 39 CD1 ILE A 3 -2.162 10.488 1.488 1.00 0.00 C ATOM 0 H ILE A 3 -4.169 8.652 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.051 6.611 0.190 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.333 8.471 2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.574 9.037 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.421 8.994 0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.442 7.839 3.615 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.480 6.448 3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.917 6.653 2.397 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.501 11.264 1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.137 10.569 1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.277 10.612 2.565 1.00 0.00 H new ATOM 51 N TYR A 4 -3.287 4.857 1.436 1.00 0.00 N ATOM 52 CA TYR A 4 -4.042 3.708 1.895 1.00 0.00 C ATOM 53 C TYR A 4 -3.721 3.430 3.357 1.00 0.00 C ATOM 54 O TYR A 4 -2.549 3.251 3.685 1.00 0.00 O ATOM 55 CB TYR A 4 -3.703 2.499 1.028 1.00 0.00 C ATOM 56 CG TYR A 4 -4.478 2.451 -0.268 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.148 3.322 -1.313 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.525 1.535 -0.423 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.866 3.276 -2.514 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.242 1.489 -1.624 1.00 0.00 C ATOM 61 CZ TYR A 4 -5.913 2.360 -2.670 1.00 0.00 C ATOM 62 OH TYR A 4 -6.612 2.316 -3.840 1.00 0.00 O ATOM 0 H TYR A 4 -2.275 4.727 1.445 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.109 3.912 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.636 2.510 0.804 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.901 1.589 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.340 4.029 -1.193 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.779 0.864 0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.612 3.948 -3.321 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.049 0.782 -1.744 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.303 1.624 -3.782 1.00 0.00 H new ATOM 72 N VAL A 5 -4.748 3.399 4.194 1.00 0.00 N ATOM 73 CA VAL A 5 -4.551 3.141 5.610 1.00 0.00 C ATOM 74 C VAL A 5 -4.858 1.672 5.905 1.00 0.00 C ATOM 75 O VAL A 5 -5.904 1.161 5.507 1.00 0.00 O ATOM 76 CB VAL A 5 -5.398 4.107 6.441 1.00 0.00 C ATOM 77 CG1 VAL A 5 -6.890 3.814 6.270 1.00 0.00 C ATOM 78 CG2 VAL A 5 -4.996 4.061 7.916 1.00 0.00 C ATOM 0 H VAL A 5 -5.719 3.548 3.918 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.512 3.318 5.889 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.210 5.116 6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -7.470 4.515 6.871 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.164 3.923 5.221 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.101 2.795 6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.614 4.757 8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.140 3.051 8.301 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.948 4.342 8.016 1.00 0.00 H new ATOM 88 N CYS A 6 -3.928 1.033 6.600 1.00 0.00 N ATOM 89 CA CYS A 6 -4.087 -0.368 6.952 1.00 0.00 C ATOM 90 C CYS A 6 -5.274 -0.491 7.909 1.00 0.00 C ATOM 91 O CYS A 6 -5.546 0.422 8.687 1.00 0.00 O ATOM 92 CB CYS A 6 -2.806 -0.948 7.554 1.00 0.00 C ATOM 93 SG CYS A 6 -2.832 -2.760 7.812 1.00 0.00 S ATOM 0 H CYS A 6 -3.062 1.460 6.929 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.285 -0.952 6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.969 -0.700 6.901 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.618 -0.461 8.511 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.615 -3.217 7.801 1.00 0.00 H new ATOM 98 N THR A 7 -5.950 -1.627 7.819 1.00 0.00 N ATOM 99 CA THR A 7 -7.102 -1.881 8.668 1.00 0.00 C ATOM 100 C THR A 7 -6.792 -2.995 9.669 1.00 0.00 C ATOM 101 O THR A 7 -7.702 -3.609 10.223 1.00 0.00 O ATOM 102 CB THR A 7 -8.296 -2.193 7.763 1.00 0.00 C ATOM 103 OG1 THR A 7 -9.365 -2.442 8.672 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.131 -3.515 7.010 1.00 0.00 C ATOM 0 H THR A 7 -5.722 -2.382 7.172 1.00 0.00 H new ATOM 0 HA THR A 7 -7.350 -1.007 9.269 1.00 0.00 H new ATOM 0 HB THR A 7 -8.430 -1.382 7.047 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.011 -2.854 9.488 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.006 -3.688 6.383 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.239 -3.469 6.385 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.030 -4.331 7.725 1.00 0.00 H new ATOM 112 N VAL A 8 -5.502 -3.224 9.871 1.00 0.00 N ATOM 113 CA VAL A 8 -5.060 -4.253 10.796 1.00 0.00 C ATOM 114 C VAL A 8 -4.333 -3.598 11.972 1.00 0.00 C ATOM 115 O VAL A 8 -4.592 -3.928 13.128 1.00 0.00 O ATOM 116 CB VAL A 8 -4.200 -5.283 10.060 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.563 -6.267 11.043 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.017 -6.021 8.998 1.00 0.00 C ATOM 0 H VAL A 8 -4.749 -2.714 9.409 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.915 -4.794 11.203 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.397 -4.748 9.553 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.957 -6.988 10.495 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.932 -5.722 11.745 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.346 -6.792 11.591 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.382 -6.747 8.490 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.850 -6.538 9.474 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.402 -5.305 8.272 1.00 0.00 H new ATOM 128 N CYS A 9 -3.437 -2.682 11.635 1.00 0.00 N ATOM 129 CA CYS A 9 -2.670 -1.978 12.649 1.00 0.00 C ATOM 130 C CYS A 9 -2.838 -0.474 12.420 1.00 0.00 C ATOM 131 O CYS A 9 -3.415 0.224 13.252 1.00 0.00 O ATOM 132 CB CYS A 9 -1.198 -2.396 12.638 1.00 0.00 C ATOM 133 SG CYS A 9 -0.487 -2.655 10.972 1.00 0.00 S ATOM 0 H CYS A 9 -3.225 -2.411 10.675 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.046 -2.239 13.638 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.614 -1.633 13.152 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.092 -3.318 13.210 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.433 -2.592 10.082 1.00 0.00 H new ATOM 138 N GLY A 10 -2.322 -0.020 11.287 1.00 0.00 N ATOM 139 CA GLY A 10 -2.407 1.388 10.938 1.00 0.00 C ATOM 140 C GLY A 10 -1.567 1.697 9.697 1.00 0.00 C ATOM 141 O GLY A 10 -2.070 2.109 8.654 1.00 0.00 O ATOM 0 H GLY A 10 -1.844 -0.602 10.599 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.447 1.659 10.754 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.063 1.995 11.775 1.00 0.00 H new ATOM 145 N TYR A 11 -0.257 1.485 9.835 1.00 0.00 N ATOM 146 CA TYR A 11 0.675 1.731 8.753 1.00 0.00 C ATOM 147 C TYR A 11 0.217 2.934 7.941 1.00 0.00 C ATOM 148 O TYR A 11 -0.427 3.820 8.502 1.00 0.00 O ATOM 149 CB TYR A 11 0.768 0.489 7.872 1.00 0.00 C ATOM 150 CG TYR A 11 2.071 0.382 7.116 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.287 0.553 7.790 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.064 0.112 5.743 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.495 0.454 7.089 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.272 0.013 5.042 1.00 0.00 C ATOM 155 CZ TYR A 11 4.487 0.184 5.715 1.00 0.00 C ATOM 156 OH TYR A 11 5.665 0.086 5.033 1.00 0.00 O ATOM 0 H TYR A 11 0.176 1.142 10.693 1.00 0.00 H new ATOM 0 HA TYR A 11 1.663 1.947 9.160 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.644 -0.398 8.494 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.057 0.496 7.159 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.293 0.761 8.850 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.126 -0.020 5.224 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.433 0.586 7.608 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.266 -0.195 3.982 1.00 0.00 H new ATOM 0 HH TYR A 11 5.482 -0.106 4.090 1.00 0.00 H new ATOM 166 N GLU A 12 0.550 2.947 6.659 1.00 0.00 N ATOM 167 CA GLU A 12 0.162 4.049 5.796 1.00 0.00 C ATOM 168 C GLU A 12 0.889 3.953 4.453 1.00 0.00 C ATOM 169 O GLU A 12 1.973 4.499 4.257 1.00 0.00 O ATOM 170 CB GLU A 12 0.431 5.395 6.471 1.00 0.00 C ATOM 171 CG GLU A 12 1.826 5.424 7.099 1.00 0.00 C ATOM 172 CD GLU A 12 1.973 6.612 8.053 1.00 0.00 C ATOM 173 OE1 GLU A 12 1.104 6.830 8.910 1.00 0.00 O ATOM 174 OE2 GLU A 12 3.037 7.320 7.880 1.00 0.00 O ATOM 0 H GLU A 12 1.085 2.211 6.197 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.910 3.981 5.612 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.341 6.197 5.739 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.321 5.578 7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.005 4.495 7.640 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.581 5.487 6.315 1.00 0.00 H new ATOM 181 N TYR A 13 0.259 3.236 3.520 1.00 0.00 N ATOM 182 CA TYR A 13 0.817 3.049 2.196 1.00 0.00 C ATOM 183 C TYR A 13 0.529 4.271 1.336 1.00 0.00 C ATOM 184 O TYR A 13 -0.640 4.609 1.156 1.00 0.00 O ATOM 185 CB TYR A 13 0.221 1.792 1.568 1.00 0.00 C ATOM 186 CG TYR A 13 0.789 1.471 0.206 1.00 0.00 C ATOM 187 CD1 TYR A 13 2.105 1.005 0.089 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.002 1.639 -0.939 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.632 0.707 -1.174 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.529 1.341 -2.201 1.00 0.00 C ATOM 191 CZ TYR A 13 1.844 0.875 -2.319 1.00 0.00 C ATOM 192 OH TYR A 13 2.357 0.584 -3.548 1.00 0.00 O ATOM 0 H TYR A 13 -0.640 2.777 3.666 1.00 0.00 H new ATOM 0 HA TYR A 13 1.898 2.927 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.394 0.946 2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.859 1.915 1.483 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.713 0.876 0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.012 1.999 -0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.646 0.348 -1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.079 1.471 -3.084 1.00 0.00 H new ATOM 0 HH TYR A 13 1.679 0.755 -4.234 1.00 0.00 H new ATOM 202 N ASP A 14 1.578 4.900 0.828 1.00 0.00 N ATOM 203 CA ASP A 14 1.413 6.078 -0.007 1.00 0.00 C ATOM 204 C ASP A 14 2.033 5.814 -1.381 1.00 0.00 C ATOM 205 O ASP A 14 3.246 5.695 -1.537 1.00 0.00 O ATOM 206 CB ASP A 14 2.118 7.290 0.605 1.00 0.00 C ATOM 207 CG ASP A 14 1.580 7.730 1.968 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.180 6.898 2.796 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.582 9.005 2.169 1.00 0.00 O ATOM 0 H ASP A 14 2.546 4.616 0.978 1.00 0.00 H new ATOM 0 HA ASP A 14 0.346 6.286 -0.091 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.179 7.062 0.706 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.037 8.127 -0.088 1.00 0.00 H new ATOM 214 N PRO A 15 1.159 5.725 -2.386 1.00 0.00 N ATOM 215 CA PRO A 15 1.525 5.483 -3.765 1.00 0.00 C ATOM 216 C PRO A 15 2.640 6.434 -4.173 1.00 0.00 C ATOM 217 O PRO A 15 3.349 6.141 -5.134 1.00 0.00 O ATOM 218 CB PRO A 15 0.251 5.759 -4.562 1.00 0.00 C ATOM 219 CG PRO A 15 -0.852 5.427 -3.583 1.00 0.00 C ATOM 220 CD PRO A 15 -0.274 5.860 -2.238 1.00 0.00 C ATOM 0 HA PRO A 15 1.893 4.471 -3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.199 6.797 -4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.194 5.139 -5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.771 5.964 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.092 4.364 -3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.551 6.887 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.648 5.234 -1.428 1.00 0.00 H new ATOM 228 N ALA A 16 2.774 7.537 -3.451 1.00 0.00 N ATOM 229 CA ALA A 16 3.807 8.512 -3.757 1.00 0.00 C ATOM 230 C ALA A 16 5.164 7.971 -3.300 1.00 0.00 C ATOM 231 O ALA A 16 6.193 8.282 -3.898 1.00 0.00 O ATOM 232 CB ALA A 16 3.460 9.848 -3.098 1.00 0.00 C ATOM 0 H ALA A 16 2.184 7.777 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 16 3.866 8.685 -4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.235 10.579 -3.328 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.502 10.203 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.395 9.715 -2.018 1.00 0.00 H new ATOM 238 N LYS A 17 5.121 7.172 -2.244 1.00 0.00 N ATOM 239 CA LYS A 17 6.334 6.586 -1.700 1.00 0.00 C ATOM 240 C LYS A 17 6.545 5.200 -2.313 1.00 0.00 C ATOM 241 O LYS A 17 7.650 4.867 -2.739 1.00 0.00 O ATOM 242 CB LYS A 17 6.288 6.581 -0.171 1.00 0.00 C ATOM 243 CG LYS A 17 7.656 6.931 0.420 1.00 0.00 C ATOM 244 CD LYS A 17 7.681 8.374 0.926 1.00 0.00 C ATOM 245 CE LYS A 17 7.453 8.429 2.438 1.00 0.00 C ATOM 246 NZ LYS A 17 7.936 9.715 2.989 1.00 0.00 N ATOM 0 H LYS A 17 4.265 6.917 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 17 7.201 7.189 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.544 7.298 0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.975 5.599 0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.887 6.250 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.429 6.793 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.640 8.832 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.912 8.955 0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.392 8.309 2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.973 7.602 2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.774 9.736 4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.953 9.815 2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.421 10.500 2.541 1.00 0.00 H new ATOM 257 N GLY A 18 5.468 4.429 -2.338 1.00 0.00 N ATOM 258 CA GLY A 18 5.521 3.087 -2.892 1.00 0.00 C ATOM 259 C GLY A 18 6.017 2.083 -1.849 1.00 0.00 C ATOM 260 O GLY A 18 5.654 2.169 -0.677 1.00 0.00 O ATOM 0 H GLY A 18 4.553 4.708 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.531 2.795 -3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.182 3.073 -3.759 1.00 0.00 H new ATOM 264 N ASP A 19 6.839 1.153 -2.313 1.00 0.00 N ATOM 265 CA ASP A 19 7.388 0.134 -1.436 1.00 0.00 C ATOM 266 C ASP A 19 8.681 -0.413 -2.043 1.00 0.00 C ATOM 267 O ASP A 19 8.739 -1.525 -2.564 1.00 0.00 O ATOM 268 CB ASP A 19 6.413 -1.034 -1.270 1.00 0.00 C ATOM 269 CG ASP A 19 5.415 -0.884 -0.120 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.804 -0.119 0.844 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.321 -1.469 -0.143 1.00 0.00 O ATOM 0 H ASP A 19 7.138 1.084 -3.286 1.00 0.00 H new ATOM 0 HA ASP A 19 7.573 0.591 -0.464 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.857 -1.159 -2.199 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.987 -1.948 -1.116 1.00 0.00 H new ATOM 276 N PRO A 20 9.733 0.406 -1.963 1.00 0.00 N ATOM 277 CA PRO A 20 11.052 0.092 -2.470 1.00 0.00 C ATOM 278 C PRO A 20 11.622 -1.096 -1.708 1.00 0.00 C ATOM 279 O PRO A 20 12.646 -1.633 -2.126 1.00 0.00 O ATOM 280 CB PRO A 20 11.878 1.352 -2.217 1.00 0.00 C ATOM 281 CG PRO A 20 10.874 2.470 -1.983 1.00 0.00 C ATOM 282 CD PRO A 20 9.700 1.719 -1.358 1.00 0.00 C ATOM 0 HA PRO A 20 11.048 -0.179 -3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.529 1.225 -1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.520 1.576 -3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.267 3.238 -1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.593 2.966 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.802 1.657 -0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.755 2.224 -1.561 1.00 0.00 H new ATOM 290 N ASP A 21 10.963 -1.478 -0.624 1.00 0.00 N ATOM 291 CA ASP A 21 11.424 -2.600 0.176 1.00 0.00 C ATOM 292 C ASP A 21 10.398 -3.733 0.097 1.00 0.00 C ATOM 293 O ASP A 21 10.156 -4.425 1.084 1.00 0.00 O ATOM 294 CB ASP A 21 11.578 -2.203 1.645 1.00 0.00 C ATOM 295 CG ASP A 21 12.779 -2.826 2.361 1.00 0.00 C ATOM 296 OD1 ASP A 21 13.714 -3.329 1.720 1.00 0.00 O ATOM 297 OD2 ASP A 21 12.730 -2.780 3.649 1.00 0.00 O ATOM 0 H ASP A 21 10.113 -1.030 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 21 12.391 -2.918 -0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 21 11.661 -1.118 1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 21 10.670 -2.484 2.179 1.00 0.00 H new ATOM 302 N SER A 22 9.824 -3.886 -1.087 1.00 0.00 N ATOM 303 CA SER A 22 8.830 -4.923 -1.308 1.00 0.00 C ATOM 304 C SER A 22 8.624 -5.139 -2.808 1.00 0.00 C ATOM 305 O SER A 22 7.537 -5.522 -3.240 1.00 0.00 O ATOM 306 CB SER A 22 7.503 -4.565 -0.636 1.00 0.00 C ATOM 307 OG SER A 22 7.002 -5.635 0.160 1.00 0.00 O ATOM 0 H SER A 22 10.028 -3.310 -1.903 1.00 0.00 H new ATOM 0 HA SER A 22 9.195 -5.848 -0.861 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.639 -3.682 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.769 -4.306 -1.399 1.00 0.00 H new ATOM 0 HG SER A 22 6.155 -5.367 0.573 1.00 0.00 H new ATOM 313 N GLY A 23 9.684 -4.886 -3.561 1.00 0.00 N ATOM 314 CA GLY A 23 9.633 -5.048 -5.004 1.00 0.00 C ATOM 315 C GLY A 23 8.643 -4.065 -5.632 1.00 0.00 C ATOM 316 O GLY A 23 7.838 -4.446 -6.481 1.00 0.00 O ATOM 0 H GLY A 23 10.584 -4.570 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.625 -4.890 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.341 -6.069 -5.249 1.00 0.00 H new ATOM 320 N ILE A 24 8.735 -2.819 -5.190 1.00 0.00 N ATOM 321 CA ILE A 24 7.857 -1.779 -5.699 1.00 0.00 C ATOM 322 C ILE A 24 8.675 -0.513 -5.965 1.00 0.00 C ATOM 323 O ILE A 24 9.583 -0.185 -5.203 1.00 0.00 O ATOM 324 CB ILE A 24 6.678 -1.561 -4.748 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.113 -2.896 -4.259 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.604 -0.687 -5.398 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.439 -3.657 -5.403 1.00 0.00 C ATOM 0 H ILE A 24 9.403 -2.507 -4.486 1.00 0.00 H new ATOM 0 HA ILE A 24 7.418 -2.082 -6.650 1.00 0.00 H new ATOM 0 HB ILE A 24 7.041 -1.025 -3.871 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.915 -3.502 -3.837 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.393 -2.720 -3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.777 -0.548 -4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.030 0.283 -5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.238 -1.173 -6.303 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.046 -4.602 -5.029 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.622 -3.059 -5.807 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.168 -3.853 -6.189 1.00 0.00 H new ATOM 339 N LYS A 25 8.323 0.163 -7.049 1.00 0.00 N ATOM 340 CA LYS A 25 9.012 1.385 -7.425 1.00 0.00 C ATOM 341 C LYS A 25 8.140 2.589 -7.066 1.00 0.00 C ATOM 342 O LYS A 25 6.914 2.553 -7.142 1.00 0.00 O ATOM 343 CB LYS A 25 9.420 1.338 -8.899 1.00 0.00 C ATOM 344 CG LYS A 25 10.936 1.200 -9.045 1.00 0.00 C ATOM 345 CD LYS A 25 11.394 1.619 -10.443 1.00 0.00 C ATOM 346 CE LYS A 25 12.555 2.612 -10.365 1.00 0.00 C ATOM 347 NZ LYS A 25 12.616 3.436 -11.593 1.00 0.00 N ATOM 0 H LYS A 25 7.569 -0.113 -7.679 1.00 0.00 H new ATOM 0 HA LYS A 25 9.941 1.486 -6.864 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.926 0.499 -9.390 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.084 2.245 -9.402 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.434 1.815 -8.296 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.230 0.168 -8.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.701 0.739 -11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.561 2.070 -10.983 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.433 3.256 -9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.494 2.074 -10.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.410 4.105 -11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.755 2.819 -12.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.727 3.964 -11.701 1.00 0.00 H new ATOM 358 N PRO A 26 8.810 3.673 -6.668 1.00 0.00 N ATOM 359 CA PRO A 26 8.187 4.922 -6.283 1.00 0.00 C ATOM 360 C PRO A 26 7.121 5.296 -7.303 1.00 0.00 C ATOM 361 O PRO A 26 7.447 5.429 -8.481 1.00 0.00 O ATOM 362 CB PRO A 26 9.324 5.941 -6.280 1.00 0.00 C ATOM 363 CG PRO A 26 10.533 5.150 -6.023 1.00 0.00 C ATOM 364 CD PRO A 26 10.251 3.751 -6.567 1.00 0.00 C ATOM 0 HA PRO A 26 7.694 4.870 -5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.389 6.465 -7.234 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.175 6.698 -5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.399 5.592 -6.516 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.756 5.115 -4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.723 3.602 -7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.642 2.982 -5.901 1.00 0.00 H new ATOM 372 N GLY A 27 5.889 5.455 -6.842 1.00 0.00 N ATOM 373 CA GLY A 27 4.798 5.811 -7.733 1.00 0.00 C ATOM 374 C GLY A 27 4.121 4.561 -8.298 1.00 0.00 C ATOM 375 O GLY A 27 4.180 4.308 -9.500 1.00 0.00 O ATOM 0 H GLY A 27 5.622 5.344 -5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.066 6.413 -7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.177 6.425 -8.550 1.00 0.00 H new ATOM 379 N THR A 28 3.493 3.811 -7.403 1.00 0.00 N ATOM 380 CA THR A 28 2.806 2.593 -7.798 1.00 0.00 C ATOM 381 C THR A 28 1.391 2.567 -7.215 1.00 0.00 C ATOM 382 O THR A 28 1.215 2.628 -6.000 1.00 0.00 O ATOM 383 CB THR A 28 3.664 1.404 -7.362 1.00 0.00 C ATOM 384 OG1 THR A 28 4.903 1.604 -8.038 1.00 0.00 O ATOM 385 CG2 THR A 28 3.147 0.075 -7.917 1.00 0.00 C ATOM 0 H THR A 28 3.446 4.024 -6.407 1.00 0.00 H new ATOM 0 HA THR A 28 2.680 2.542 -8.880 1.00 0.00 H new ATOM 0 HB THR A 28 3.693 1.356 -6.273 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.470 2.205 -7.511 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.791 -0.736 -7.578 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.131 -0.097 -7.563 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.150 0.110 -9.006 1.00 0.00 H new ATOM 393 N LYS A 29 0.419 2.476 -8.111 1.00 0.00 N ATOM 394 CA LYS A 29 -0.975 2.441 -7.701 1.00 0.00 C ATOM 395 C LYS A 29 -1.223 1.188 -6.859 1.00 0.00 C ATOM 396 O LYS A 29 -0.543 0.177 -7.029 1.00 0.00 O ATOM 397 CB LYS A 29 -1.894 2.556 -8.919 1.00 0.00 C ATOM 398 CG LYS A 29 -2.478 3.966 -9.035 1.00 0.00 C ATOM 399 CD LYS A 29 -1.508 4.903 -9.756 1.00 0.00 C ATOM 400 CE LYS A 29 -1.974 6.357 -9.656 1.00 0.00 C ATOM 401 NZ LYS A 29 -1.052 7.139 -8.802 1.00 0.00 N ATOM 0 H LYS A 29 0.569 2.425 -9.119 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.209 3.300 -7.072 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.336 2.314 -9.824 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.702 1.829 -8.839 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.423 3.929 -9.576 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.695 4.356 -8.041 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.513 4.806 -9.322 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.429 4.614 -10.804 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.021 6.799 -10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.982 6.394 -9.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.383 8.123 -8.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.028 6.726 -7.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.097 7.118 -9.213 1.00 0.00 H new ATOM 412 N PHE A 30 -2.199 1.296 -5.969 1.00 0.00 N ATOM 413 CA PHE A 30 -2.545 0.184 -5.100 1.00 0.00 C ATOM 414 C PHE A 30 -3.342 -0.878 -5.860 1.00 0.00 C ATOM 415 O PHE A 30 -3.736 -1.893 -5.287 1.00 0.00 O ATOM 416 CB PHE A 30 -3.414 0.749 -3.976 1.00 0.00 C ATOM 417 CG PHE A 30 -3.876 -0.298 -2.960 1.00 0.00 C ATOM 418 CD1 PHE A 30 -3.114 -0.566 -1.866 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.049 -0.960 -3.151 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.543 -1.538 -0.923 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.477 -1.931 -2.209 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.715 -2.200 -1.115 1.00 0.00 C ATOM 0 H PHE A 30 -2.761 2.136 -5.831 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.639 -0.285 -4.717 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.855 1.525 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.290 1.227 -4.414 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.183 -0.040 -1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.654 -0.747 -4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.938 -1.751 -0.054 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.408 -2.457 -2.361 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.041 -2.940 -0.399 1.00 0.00 H new ATOM 432 N GLU A 31 -3.557 -0.609 -7.140 1.00 0.00 N ATOM 433 CA GLU A 31 -4.299 -1.528 -7.984 1.00 0.00 C ATOM 434 C GLU A 31 -3.342 -2.325 -8.872 1.00 0.00 C ATOM 435 O GLU A 31 -3.743 -3.302 -9.504 1.00 0.00 O ATOM 436 CB GLU A 31 -5.337 -0.783 -8.826 1.00 0.00 C ATOM 437 CG GLU A 31 -6.529 -0.349 -7.971 1.00 0.00 C ATOM 438 CD GLU A 31 -7.717 0.051 -8.848 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.541 0.317 -10.047 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.856 0.079 -8.244 1.00 0.00 O ATOM 0 H GLU A 31 -3.229 0.234 -7.612 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.835 -2.228 -7.342 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.877 0.092 -9.286 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.681 -1.425 -9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.820 -1.163 -7.307 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.241 0.490 -7.338 1.00 0.00 H new ATOM 447 N ASP A 32 -2.095 -1.879 -8.892 1.00 0.00 N ATOM 448 CA ASP A 32 -1.077 -2.538 -9.693 1.00 0.00 C ATOM 449 C ASP A 32 -0.199 -3.401 -8.784 1.00 0.00 C ATOM 450 O ASP A 32 0.817 -3.937 -9.223 1.00 0.00 O ATOM 451 CB ASP A 32 -0.175 -1.516 -10.388 1.00 0.00 C ATOM 452 CG ASP A 32 -0.892 -0.577 -11.360 1.00 0.00 C ATOM 453 OD1 ASP A 32 -2.119 -0.642 -11.523 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.126 0.261 -11.974 1.00 0.00 O ATOM 0 H ASP A 32 -1.766 -1.069 -8.366 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.581 -3.145 -10.445 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.322 -0.915 -9.626 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.604 -2.051 -10.931 1.00 0.00 H new ATOM 459 N LEU A 33 -0.625 -3.510 -7.534 1.00 0.00 N ATOM 460 CA LEU A 33 0.109 -4.299 -6.559 1.00 0.00 C ATOM 461 C LEU A 33 0.125 -5.763 -7.003 1.00 0.00 C ATOM 462 O LEU A 33 -0.837 -6.286 -7.561 1.00 0.00 O ATOM 463 CB LEU A 33 -0.464 -4.088 -5.157 1.00 0.00 C ATOM 464 CG LEU A 33 -0.231 -2.708 -4.538 1.00 0.00 C ATOM 465 CD1 LEU A 33 -1.130 -2.495 -3.318 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.248 -2.500 -4.203 1.00 0.00 C ATOM 0 H LEU A 33 -1.469 -3.065 -7.174 1.00 0.00 H new ATOM 0 HA LEU A 33 1.147 -3.970 -6.506 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.538 -4.271 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.035 -4.839 -4.494 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.504 -1.953 -5.275 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.944 -1.507 -2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.175 -2.571 -3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.912 -3.255 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.386 -1.512 -3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.571 -3.261 -3.492 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.842 -2.579 -5.114 1.00 0.00 H new ATOM 478 N PRO A 34 1.256 -6.421 -6.738 1.00 0.00 N ATOM 479 CA PRO A 34 1.488 -7.811 -7.068 1.00 0.00 C ATOM 480 C PRO A 34 0.185 -8.589 -6.946 1.00 0.00 C ATOM 481 O PRO A 34 -0.351 -9.014 -7.968 1.00 0.00 O ATOM 482 CB PRO A 34 2.510 -8.292 -6.041 1.00 0.00 C ATOM 483 CG PRO A 34 3.300 -7.022 -5.725 1.00 0.00 C ATOM 484 CD PRO A 34 2.407 -5.837 -6.084 1.00 0.00 C ATOM 0 HA PRO A 34 1.848 -7.951 -8.087 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.028 -8.700 -5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.150 -9.076 -6.445 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.575 -6.992 -4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.227 -6.993 -6.297 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.115 -5.279 -5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.923 -5.139 -6.743 1.00 0.00 H new ATOM 492 N ASP A 35 -0.292 -8.759 -5.721 1.00 0.00 N ATOM 493 CA ASP A 35 -1.528 -9.488 -5.495 1.00 0.00 C ATOM 494 C ASP A 35 -1.510 -10.092 -4.089 1.00 0.00 C ATOM 495 O ASP A 35 -2.482 -9.972 -3.345 1.00 0.00 O ATOM 496 CB ASP A 35 -1.685 -10.633 -6.499 1.00 0.00 C ATOM 497 CG ASP A 35 -2.578 -10.321 -7.701 1.00 0.00 C ATOM 498 OD1 ASP A 35 -2.973 -9.096 -7.783 1.00 0.00 O ATOM 499 OD2 ASP A 35 -2.879 -11.203 -8.519 1.00 0.00 O ATOM 0 H ASP A 35 0.155 -8.405 -4.876 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.357 -8.789 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.697 -10.915 -6.863 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.092 -11.500 -5.978 1.00 0.00 H new ATOM 504 N ASP A 36 -0.392 -10.727 -3.768 1.00 0.00 N ATOM 505 CA ASP A 36 -0.234 -11.350 -2.464 1.00 0.00 C ATOM 506 C ASP A 36 0.535 -10.402 -1.541 1.00 0.00 C ATOM 507 O ASP A 36 1.231 -10.847 -0.630 1.00 0.00 O ATOM 508 CB ASP A 36 0.559 -12.654 -2.569 1.00 0.00 C ATOM 509 CG ASP A 36 -0.254 -13.871 -3.014 1.00 0.00 C ATOM 510 OD1 ASP A 36 -1.490 -13.816 -3.105 1.00 0.00 O ATOM 511 OD2 ASP A 36 0.441 -14.925 -3.277 1.00 0.00 O ATOM 0 H ASP A 36 0.412 -10.824 -4.388 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.227 -11.563 -2.069 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.379 -12.507 -3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.005 -12.869 -1.598 1.00 0.00 H new ATOM 516 N TRP A 37 0.382 -9.113 -1.809 1.00 0.00 N ATOM 517 CA TRP A 37 1.054 -8.099 -1.015 1.00 0.00 C ATOM 518 C TRP A 37 0.345 -8.014 0.339 1.00 0.00 C ATOM 519 O TRP A 37 -0.847 -8.299 0.438 1.00 0.00 O ATOM 520 CB TRP A 37 1.094 -6.760 -1.754 1.00 0.00 C ATOM 521 CG TRP A 37 1.825 -5.652 -0.994 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.122 -5.323 -1.061 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.244 -4.733 -0.045 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.419 -4.264 -0.227 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.240 -3.894 0.410 1.00 0.00 C ATOM 526 CE3 TRP A 37 -0.080 -4.614 0.414 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.019 -2.877 1.347 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.285 -3.594 1.350 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.707 -2.741 1.818 1.00 0.00 C ATOM 0 H TRP A 37 -0.198 -8.748 -2.565 1.00 0.00 H new ATOM 0 HA TRP A 37 2.097 -8.369 -0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.578 -6.904 -2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.073 -6.436 -1.954 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.844 -5.824 -1.689 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.335 -3.832 -0.101 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.876 -5.259 0.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.816 -2.233 1.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.285 -3.460 1.736 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.467 -1.976 2.542 1.00 0.00 H new ATOM 540 N ALA A 38 1.110 -7.621 1.347 1.00 0.00 N ATOM 541 CA ALA A 38 0.570 -7.495 2.690 1.00 0.00 C ATOM 542 C ALA A 38 1.318 -6.386 3.434 1.00 0.00 C ATOM 543 O ALA A 38 2.358 -5.918 2.974 1.00 0.00 O ATOM 544 CB ALA A 38 0.663 -8.843 3.407 1.00 0.00 C ATOM 0 H ALA A 38 2.099 -7.386 1.261 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.483 -7.217 2.655 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.258 -8.748 4.414 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.091 -9.589 2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.706 -9.154 3.463 1.00 0.00 H new ATOM 550 N CYS A 39 0.758 -5.998 4.571 1.00 0.00 N ATOM 551 CA CYS A 39 1.360 -4.953 5.382 1.00 0.00 C ATOM 552 C CYS A 39 2.635 -5.511 6.016 1.00 0.00 C ATOM 553 O CYS A 39 2.611 -6.430 6.832 1.00 0.00 O ATOM 554 CB CYS A 39 0.384 -4.423 6.435 1.00 0.00 C ATOM 555 SG CYS A 39 1.044 -3.076 7.483 1.00 0.00 S ATOM 0 H CYS A 39 -0.105 -6.388 4.949 1.00 0.00 H new ATOM 0 HA CYS A 39 1.612 -4.100 4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.514 -4.065 5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.081 -5.249 7.078 1.00 0.00 H new ATOM 0 HG CYS A 39 0.436 -3.082 8.632 1.00 0.00 H new ATOM 560 N PRO A 40 3.767 -4.926 5.616 1.00 0.00 N ATOM 561 CA PRO A 40 5.085 -5.293 6.087 1.00 0.00 C ATOM 562 C PRO A 40 5.129 -5.201 7.605 1.00 0.00 C ATOM 563 O PRO A 40 6.100 -5.666 8.200 1.00 0.00 O ATOM 564 CB PRO A 40 6.026 -4.273 5.449 1.00 0.00 C ATOM 565 CG PRO A 40 5.307 -3.743 4.277 1.00 0.00 C ATOM 566 CD PRO A 40 3.832 -3.843 4.659 1.00 0.00 C ATOM 0 HA PRO A 40 5.361 -6.314 5.822 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.272 -3.476 6.150 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.966 -4.739 5.153 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.594 -2.713 4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.526 -4.324 3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.472 -2.910 5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.211 -4.049 3.787 1.00 0.00 H new ATOM 574 N VAL A 41 4.098 -4.614 8.195 1.00 0.00 N ATOM 575 CA VAL A 41 4.043 -4.473 9.640 1.00 0.00 C ATOM 576 C VAL A 41 3.409 -5.727 10.246 1.00 0.00 C ATOM 577 O VAL A 41 4.082 -6.501 10.925 1.00 0.00 O ATOM 578 CB VAL A 41 3.301 -3.188 10.013 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.339 -2.953 11.524 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.871 -1.987 9.256 1.00 0.00 C ATOM 0 H VAL A 41 3.294 -4.230 7.698 1.00 0.00 H new ATOM 0 HA VAL A 41 5.047 -4.384 10.054 1.00 0.00 H new ATOM 0 HB VAL A 41 2.258 -3.305 9.718 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.805 -2.033 11.763 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.865 -3.791 12.035 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.375 -2.867 11.853 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.326 -1.086 9.539 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.925 -1.867 9.505 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.768 -2.151 8.183 1.00 0.00 H new ATOM 590 N CYS A 42 2.122 -5.888 9.978 1.00 0.00 N ATOM 591 CA CYS A 42 1.389 -7.035 10.488 1.00 0.00 C ATOM 592 C CYS A 42 1.418 -8.135 9.426 1.00 0.00 C ATOM 593 O CYS A 42 1.697 -9.293 9.734 1.00 0.00 O ATOM 594 CB CYS A 42 -0.041 -6.662 10.885 1.00 0.00 C ATOM 595 SG CYS A 42 -0.980 -5.753 9.604 1.00 0.00 S ATOM 0 H CYS A 42 1.567 -5.244 9.414 1.00 0.00 H new ATOM 0 HA CYS A 42 1.866 -7.398 11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.583 -7.574 11.135 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.005 -6.054 11.789 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.913 -4.476 9.841 1.00 0.00 H new ATOM 600 N GLY A 43 1.127 -7.735 8.197 1.00 0.00 N ATOM 601 CA GLY A 43 1.117 -8.673 7.087 1.00 0.00 C ATOM 602 C GLY A 43 -0.303 -9.163 6.797 1.00 0.00 C ATOM 603 O GLY A 43 -0.539 -10.365 6.688 1.00 0.00 O ATOM 0 H GLY A 43 0.896 -6.774 7.945 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.529 -8.195 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.759 -9.523 7.319 1.00 0.00 H new ATOM 607 N ALA A 44 -1.213 -8.207 6.680 1.00 0.00 N ATOM 608 CA ALA A 44 -2.603 -8.526 6.405 1.00 0.00 C ATOM 609 C ALA A 44 -2.823 -8.566 4.891 1.00 0.00 C ATOM 610 O ALA A 44 -2.122 -7.888 4.141 1.00 0.00 O ATOM 611 CB ALA A 44 -3.508 -7.506 7.099 1.00 0.00 C ATOM 0 H ALA A 44 -1.014 -7.211 6.771 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.857 -9.509 6.801 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.551 -7.745 6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.334 -7.538 8.175 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.284 -6.507 6.725 1.00 0.00 H new ATOM 617 N SER A 45 -3.798 -9.366 4.488 1.00 0.00 N ATOM 618 CA SER A 45 -4.118 -9.503 3.077 1.00 0.00 C ATOM 619 C SER A 45 -4.338 -8.123 2.454 1.00 0.00 C ATOM 620 O SER A 45 -4.952 -7.252 3.067 1.00 0.00 O ATOM 621 CB SER A 45 -5.357 -10.379 2.876 1.00 0.00 C ATOM 622 OG SER A 45 -5.096 -11.483 2.013 1.00 0.00 O ATOM 0 H SER A 45 -4.377 -9.926 5.113 1.00 0.00 H new ATOM 0 HA SER A 45 -3.278 -9.989 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.701 -10.748 3.842 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.164 -9.776 2.459 1.00 0.00 H new ATOM 0 HG SER A 45 -5.910 -12.019 1.911 1.00 0.00 H new ATOM 628 N LYS A 46 -3.823 -7.968 1.243 1.00 0.00 N ATOM 629 CA LYS A 46 -3.954 -6.709 0.530 1.00 0.00 C ATOM 630 C LYS A 46 -5.391 -6.200 0.663 1.00 0.00 C ATOM 631 O LYS A 46 -5.636 -4.997 0.597 1.00 0.00 O ATOM 632 CB LYS A 46 -3.488 -6.862 -0.919 1.00 0.00 C ATOM 633 CG LYS A 46 -3.622 -5.543 -1.681 1.00 0.00 C ATOM 634 CD LYS A 46 -3.049 -5.664 -3.094 1.00 0.00 C ATOM 635 CE LYS A 46 -4.086 -6.243 -4.059 1.00 0.00 C ATOM 636 NZ LYS A 46 -5.251 -5.338 -4.172 1.00 0.00 N ATOM 0 H LYS A 46 -3.314 -8.693 0.738 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.305 -5.953 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.450 -7.193 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.077 -7.634 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.672 -5.255 -1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.102 -4.752 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.728 -4.683 -3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.165 -6.302 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.636 -6.390 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.411 -7.222 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.692 -5.455 -5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.943 -5.569 -3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.938 -4.353 -4.058 1.00 0.00 H new ATOM 647 N ASP A 47 -6.304 -7.143 0.848 1.00 0.00 N ATOM 648 CA ASP A 47 -7.710 -6.805 0.991 1.00 0.00 C ATOM 649 C ASP A 47 -7.880 -5.834 2.161 1.00 0.00 C ATOM 650 O ASP A 47 -8.667 -4.892 2.080 1.00 0.00 O ATOM 651 CB ASP A 47 -8.548 -8.050 1.284 1.00 0.00 C ATOM 652 CG ASP A 47 -8.911 -8.889 0.057 1.00 0.00 C ATOM 653 OD1 ASP A 47 -8.495 -8.585 -1.071 1.00 0.00 O ATOM 654 OD2 ASP A 47 -9.665 -9.909 0.297 1.00 0.00 O ATOM 0 H ASP A 47 -6.097 -8.140 0.902 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.046 -6.356 0.056 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.003 -8.679 1.987 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.468 -7.742 1.780 1.00 0.00 H new ATOM 659 N ALA A 48 -7.130 -6.097 3.221 1.00 0.00 N ATOM 660 CA ALA A 48 -7.189 -5.258 4.406 1.00 0.00 C ATOM 661 C ALA A 48 -7.310 -3.793 3.983 1.00 0.00 C ATOM 662 O ALA A 48 -8.412 -3.251 3.917 1.00 0.00 O ATOM 663 CB ALA A 48 -5.955 -5.515 5.274 1.00 0.00 C ATOM 0 H ALA A 48 -6.478 -6.879 3.284 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.066 -5.501 5.006 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.998 -4.886 6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.932 -6.563 5.572 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.055 -5.279 4.706 1.00 0.00 H new ATOM 669 N PHE A 49 -6.161 -3.193 3.706 1.00 0.00 N ATOM 670 CA PHE A 49 -6.124 -1.801 3.291 1.00 0.00 C ATOM 671 C PHE A 49 -7.357 -1.445 2.458 1.00 0.00 C ATOM 672 O PHE A 49 -7.707 -2.162 1.522 1.00 0.00 O ATOM 673 CB PHE A 49 -4.873 -1.624 2.430 1.00 0.00 C ATOM 674 CG PHE A 49 -3.560 -1.780 3.200 1.00 0.00 C ATOM 675 CD1 PHE A 49 -2.979 -0.696 3.780 1.00 0.00 C ATOM 676 CD2 PHE A 49 -2.974 -3.003 3.304 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.761 -0.840 4.494 1.00 0.00 C ATOM 678 CE2 PHE A 49 -1.755 -3.147 4.018 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.174 -2.063 4.599 1.00 0.00 C ATOM 0 H PHE A 49 -5.249 -3.646 3.761 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.110 -1.152 4.166 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.896 -2.353 1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.898 -0.636 1.970 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.445 0.275 3.697 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.436 -3.864 2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.300 0.021 4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.289 -4.118 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.248 -2.173 5.143 1.00 0.00 H new ATOM 689 N GLU A 50 -7.983 -0.337 2.830 1.00 0.00 N ATOM 690 CA GLU A 50 -9.169 0.123 2.128 1.00 0.00 C ATOM 691 C GLU A 50 -9.237 1.651 2.147 1.00 0.00 C ATOM 692 O GLU A 50 -10.059 2.231 2.856 1.00 0.00 O ATOM 693 CB GLU A 50 -10.435 -0.490 2.732 1.00 0.00 C ATOM 694 CG GLU A 50 -10.488 -0.261 4.244 1.00 0.00 C ATOM 695 CD GLU A 50 -11.902 -0.485 4.783 1.00 0.00 C ATOM 696 OE1 GLU A 50 -12.321 -1.638 4.962 1.00 0.00 O ATOM 697 OE2 GLU A 50 -12.573 0.591 5.018 1.00 0.00 O ATOM 0 H GLU A 50 -7.691 0.255 3.608 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.105 -0.205 1.091 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.315 -0.051 2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.462 -1.559 2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.794 -0.937 4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.164 0.754 4.473 1.00 0.00 H new ATOM 704 N LYS A 51 -8.363 2.260 1.360 1.00 0.00 N ATOM 705 CA LYS A 51 -8.314 3.710 1.277 1.00 0.00 C ATOM 706 C LYS A 51 -7.981 4.285 2.656 1.00 0.00 C ATOM 707 O LYS A 51 -8.362 3.715 3.678 1.00 0.00 O ATOM 708 CB LYS A 51 -9.611 4.257 0.680 1.00 0.00 C ATOM 709 CG LYS A 51 -9.412 5.675 0.141 1.00 0.00 C ATOM 710 CD LYS A 51 -9.005 5.650 -1.334 1.00 0.00 C ATOM 711 CE LYS A 51 -10.234 5.551 -2.240 1.00 0.00 C ATOM 712 NZ LYS A 51 -10.380 4.176 -2.767 1.00 0.00 N ATOM 0 H LYS A 51 -7.683 1.776 0.774 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.521 4.026 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.950 3.603 -0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.393 4.259 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.334 6.245 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.646 6.185 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.443 6.552 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.344 4.803 -1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.128 5.830 -1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.142 6.256 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.939 4.198 -3.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.440 3.779 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.864 3.584 -2.062 1.00 0.00 H new ATOM 723 N GLN A 52 -7.275 5.405 2.640 1.00 0.00 N ATOM 724 CA GLN A 52 -6.888 6.063 3.877 1.00 0.00 C ATOM 725 C GLN A 52 -8.127 6.542 4.635 1.00 0.00 C ATOM 726 O GLN A 52 -8.048 6.870 5.817 1.00 0.00 O ATOM 727 CB GLN A 52 -5.929 7.224 3.603 1.00 0.00 C ATOM 728 CG GLN A 52 -6.593 8.288 2.726 1.00 0.00 C ATOM 729 CD GLN A 52 -6.207 9.695 3.185 1.00 0.00 C ATOM 730 OE1 GLN A 52 -5.074 9.969 3.546 1.00 0.00 O ATOM 731 NE2 GLN A 52 -7.208 10.569 3.150 1.00 0.00 N ATOM 732 OXT GLN A 52 -9.202 6.581 3.997 1.00 0.00 O ATOM 0 H GLN A 52 -6.961 5.874 1.791 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.363 5.340 4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.613 7.670 4.546 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.031 6.850 3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.295 8.146 1.687 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.676 8.173 2.766 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.133 10.273 2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.051 11.535 3.436 1.00 0.00 H new TER 741 GLN A 52