USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 463 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 SER OG : rot 180:sc= 0.0113 USER MOD Set 1.2: A 58 TYR OH : rot -2:sc= 0.385 USER MOD Set 2.1: A 15 THR OG1 : rot 99:sc= 1.2 USER MOD Set 2.2: A 17 SER OG : rot 81:sc= 1.9 USER MOD Single : A 1 GLY N :NH3+ -173:sc= 0.0136 (180deg=0.00861) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0154 USER MOD Single : A 18 GLN : amide:sc= 0.892 K(o=0.89,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.157 F(o=-1.7,f=-0.16) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -116:sc= 0.0283 (180deg=-0.0572) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0182 X(o=-0.018,f=0) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.114 F(o=-1.3,f=-0.11) USER MOD Single : A 49 GLN : amide:sc= -0.257 K(o=-0.26,f=-2.3) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS :FLIP no HE2:sc= -0.466 F(o=-0.98,f=-0.47) USER MOD Single : A 55 LYS NZ :NH3+ 140:sc= 0.105 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.149 K(o=-0.15,f=-1.1) USER MOD Single : A 63 ASN : amide:sc= 0.0736! C(o=0.074!,f=-5.2!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.972 -10.027 10.135 1.00 0.00 N ATOM 2 CA GLY A 1 2.917 -11.021 10.702 1.00 0.00 C ATOM 3 C GLY A 1 2.863 -12.289 9.915 1.00 0.00 C ATOM 4 O GLY A 1 3.275 -12.334 8.757 1.00 0.00 O ATOM 0 H1 GLY A 1 2.102 -9.113 10.613 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.155 -9.915 9.117 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.996 -10.356 10.277 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.930 -10.619 10.689 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.666 -11.220 11.744 1.00 0.00 H new ATOM 10 N ASP A 2 2.288 -13.355 10.498 1.00 0.00 N ATOM 11 CA ASP A 2 2.166 -14.657 9.864 1.00 0.00 C ATOM 12 C ASP A 2 1.043 -15.435 10.538 1.00 0.00 C ATOM 13 O ASP A 2 0.898 -16.644 10.386 1.00 0.00 O ATOM 14 CB ASP A 2 3.442 -15.535 9.994 1.00 0.00 C ATOM 15 CG ASP A 2 4.632 -14.974 9.251 1.00 0.00 C ATOM 16 OD1 ASP A 2 5.555 -14.359 9.748 1.00 0.00 O ATOM 17 OD2 ASP A 2 4.609 -15.263 7.914 1.00 0.00 O ATOM 0 H ASP A 2 1.892 -13.324 11.438 1.00 0.00 H new ATOM 0 HA ASP A 2 1.982 -14.460 8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.697 -15.639 11.049 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.226 -16.535 9.618 1.00 0.00 H new ATOM 23 N ASP A 3 0.151 -14.698 11.219 1.00 0.00 N ATOM 24 CA ASP A 3 -1.134 -15.191 11.656 1.00 0.00 C ATOM 25 C ASP A 3 -2.042 -13.996 11.806 1.00 0.00 C ATOM 26 O ASP A 3 -3.073 -13.917 11.147 1.00 0.00 O ATOM 27 CB ASP A 3 -1.045 -16.040 12.953 1.00 0.00 C ATOM 28 CG ASP A 3 -2.375 -16.674 13.342 1.00 0.00 C ATOM 29 OD1 ASP A 3 -2.864 -16.654 14.455 1.00 0.00 O ATOM 30 OD2 ASP A 3 -3.029 -17.295 12.299 1.00 0.00 O ATOM 0 H ASP A 3 0.321 -13.726 11.479 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.539 -15.880 10.914 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.301 -16.825 12.817 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.697 -15.409 13.771 1.00 0.00 H new ATOM 36 N VAL A 4 -1.659 -13.007 12.638 1.00 0.00 N ATOM 37 CA VAL A 4 -2.317 -11.709 12.667 1.00 0.00 C ATOM 38 C VAL A 4 -2.180 -11.012 11.326 1.00 0.00 C ATOM 39 O VAL A 4 -1.167 -11.173 10.640 1.00 0.00 O ATOM 40 CB VAL A 4 -1.869 -10.817 13.825 1.00 0.00 C ATOM 41 CG1 VAL A 4 -0.504 -10.148 13.564 1.00 0.00 C ATOM 42 CG2 VAL A 4 -2.936 -9.751 14.140 1.00 0.00 C ATOM 0 H VAL A 4 -0.888 -13.096 13.300 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.374 -11.900 12.852 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.748 -11.467 14.691 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.234 -9.526 14.418 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.256 -10.916 13.420 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.568 -9.528 12.670 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.595 -9.128 14.967 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.099 -9.128 13.260 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.870 -10.241 14.416 1.00 0.00 H new ATOM 52 N LYS A 5 -3.251 -10.309 10.907 1.00 0.00 N ATOM 53 CA LYS A 5 -3.458 -9.769 9.589 1.00 0.00 C ATOM 54 C LYS A 5 -2.238 -9.164 8.910 1.00 0.00 C ATOM 55 O LYS A 5 -1.590 -8.231 9.383 1.00 0.00 O ATOM 56 CB LYS A 5 -4.639 -8.783 9.544 1.00 0.00 C ATOM 57 CG LYS A 5 -5.258 -8.611 8.145 1.00 0.00 C ATOM 58 CD LYS A 5 -6.310 -7.495 8.105 1.00 0.00 C ATOM 59 CE LYS A 5 -5.697 -6.097 7.970 1.00 0.00 C ATOM 60 NZ LYS A 5 -6.761 -5.075 7.992 1.00 0.00 N ATOM 0 H LYS A 5 -4.029 -10.102 11.533 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.696 -10.655 9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.412 -9.126 10.232 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.301 -7.811 9.903 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.469 -8.389 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.716 -9.550 7.835 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.986 -7.671 7.269 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.910 -7.536 9.014 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.994 -5.919 8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.133 -6.027 7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.337 -4.130 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.416 -5.239 7.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.281 -5.135 8.891 1.00 0.00 H new ATOM 74 N SER A 6 -1.888 -9.795 7.786 1.00 0.00 N ATOM 75 CA SER A 6 -0.915 -9.363 6.812 1.00 0.00 C ATOM 76 C SER A 6 -1.168 -8.010 6.165 1.00 0.00 C ATOM 77 O SER A 6 -2.229 -7.394 6.259 1.00 0.00 O ATOM 78 CB SER A 6 -0.728 -10.449 5.727 1.00 0.00 C ATOM 79 OG SER A 6 -1.993 -10.917 5.255 1.00 0.00 O ATOM 0 H SER A 6 -2.315 -10.684 7.526 1.00 0.00 H new ATOM 0 HA SER A 6 0.000 -9.221 7.387 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.152 -10.043 4.895 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.156 -11.282 6.135 1.00 0.00 H new ATOM 0 HG SER A 6 -1.853 -11.602 4.568 1.00 0.00 H new ATOM 85 N ALA A 7 -0.148 -7.499 5.464 1.00 0.00 N ATOM 86 CA ALA A 7 -0.265 -6.347 4.607 1.00 0.00 C ATOM 87 C ALA A 7 -0.919 -6.672 3.266 1.00 0.00 C ATOM 88 O ALA A 7 -0.977 -7.815 2.822 1.00 0.00 O ATOM 89 CB ALA A 7 1.157 -5.788 4.371 1.00 0.00 C ATOM 0 H ALA A 7 0.793 -7.893 5.488 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.908 -5.616 5.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.101 -4.913 3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.600 -5.505 5.326 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.774 -6.551 3.897 1.00 0.00 H new ATOM 95 N CYS A 8 -1.426 -5.641 2.573 1.00 0.00 N ATOM 96 CA CYS A 8 -1.862 -5.760 1.195 1.00 0.00 C ATOM 97 C CYS A 8 -1.581 -4.458 0.478 1.00 0.00 C ATOM 98 O CYS A 8 -1.860 -3.382 1.002 1.00 0.00 O ATOM 99 CB CYS A 8 -3.385 -6.006 1.017 1.00 0.00 C ATOM 100 SG CYS A 8 -4.057 -7.470 1.858 1.00 0.00 S ATOM 0 H CYS A 8 -1.541 -4.705 2.963 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.321 -6.619 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.920 -5.127 1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.597 -6.094 -0.049 1.00 0.00 H new ATOM 105 N CYS A 9 -1.071 -4.515 -0.765 1.00 0.00 N ATOM 106 CA CYS A 9 -0.970 -3.340 -1.607 1.00 0.00 C ATOM 107 C CYS A 9 -1.416 -3.729 -2.999 1.00 0.00 C ATOM 108 O CYS A 9 -0.965 -4.714 -3.566 1.00 0.00 O ATOM 109 CB CYS A 9 0.477 -2.806 -1.680 1.00 0.00 C ATOM 110 SG CYS A 9 0.875 -1.711 -0.285 1.00 0.00 S ATOM 0 H CYS A 9 -0.725 -5.372 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.594 -2.552 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.172 -3.645 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.616 -2.265 -2.616 1.00 0.00 H new ATOM 115 N ASP A 10 -2.345 -2.981 -3.627 1.00 0.00 N ATOM 116 CA ASP A 10 -2.842 -3.398 -4.927 1.00 0.00 C ATOM 117 C ASP A 10 -1.958 -2.931 -6.072 1.00 0.00 C ATOM 118 O ASP A 10 -2.084 -3.410 -7.197 1.00 0.00 O ATOM 119 CB ASP A 10 -4.281 -2.906 -5.141 1.00 0.00 C ATOM 120 CG ASP A 10 -5.107 -3.961 -5.847 1.00 0.00 C ATOM 121 OD1 ASP A 10 -5.934 -4.678 -5.319 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.744 -4.152 -7.168 1.00 0.00 O ATOM 0 H ASP A 10 -2.747 -2.118 -3.261 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.826 -4.488 -4.930 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.735 -2.664 -4.180 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.273 -1.989 -5.730 1.00 0.00 H new ATOM 128 N THR A 11 -1.051 -1.987 -5.797 1.00 0.00 N ATOM 129 CA THR A 11 -0.110 -1.459 -6.761 1.00 0.00 C ATOM 130 C THR A 11 1.007 -0.851 -5.955 1.00 0.00 C ATOM 131 O THR A 11 0.773 -0.224 -4.917 1.00 0.00 O ATOM 132 CB THR A 11 -0.650 -0.331 -7.642 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.941 -0.611 -8.179 1.00 0.00 O ATOM 134 CG2 THR A 11 0.268 -0.063 -8.835 1.00 0.00 C ATOM 0 H THR A 11 -0.958 -1.566 -4.873 1.00 0.00 H new ATOM 0 HA THR A 11 0.167 -2.280 -7.423 1.00 0.00 H new ATOM 0 HB THR A 11 -0.705 0.533 -6.980 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.236 0.143 -8.731 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.147 0.744 -9.439 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.257 0.223 -8.476 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.349 -0.965 -9.441 1.00 0.00 H new ATOM 142 N CYS A 12 2.252 -0.989 -6.423 1.00 0.00 N ATOM 143 CA CYS A 12 3.418 -0.582 -5.694 1.00 0.00 C ATOM 144 C CYS A 12 4.582 -0.336 -6.608 1.00 0.00 C ATOM 145 O CYS A 12 4.556 -0.643 -7.799 1.00 0.00 O ATOM 146 CB CYS A 12 3.781 -1.633 -4.621 1.00 0.00 C ATOM 147 SG CYS A 12 4.102 -3.303 -5.272 1.00 0.00 S ATOM 0 H CYS A 12 2.462 -1.395 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 12 3.185 0.359 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.665 -1.292 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.968 -1.690 -3.897 1.00 0.00 H new ATOM 152 N LEU A 13 5.598 0.327 -6.052 1.00 0.00 N ATOM 153 CA LEU A 13 6.555 1.063 -6.824 1.00 0.00 C ATOM 154 C LEU A 13 7.799 1.124 -5.978 1.00 0.00 C ATOM 155 O LEU A 13 7.871 1.768 -4.928 1.00 0.00 O ATOM 156 CB LEU A 13 5.962 2.462 -7.080 1.00 0.00 C ATOM 157 CG LEU A 13 6.741 3.417 -8.002 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.812 4.569 -8.395 1.00 0.00 C ATOM 159 CD2 LEU A 13 8.006 4.007 -7.373 1.00 0.00 C ATOM 0 H LEU A 13 5.766 0.358 -5.046 1.00 0.00 H new ATOM 0 HA LEU A 13 6.789 0.614 -7.789 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.965 2.331 -7.500 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.839 2.955 -6.115 1.00 0.00 H new ATOM 0 HG LEU A 13 7.067 2.828 -8.859 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.345 5.259 -9.049 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.941 4.172 -8.917 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.488 5.097 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.494 4.668 -8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.739 4.573 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.687 3.201 -7.101 1.00 0.00 H new ATOM 171 N CYS A 14 8.801 0.346 -6.399 1.00 0.00 N ATOM 172 CA CYS A 14 10.123 0.365 -5.841 1.00 0.00 C ATOM 173 C CYS A 14 11.040 1.291 -6.606 1.00 0.00 C ATOM 174 O CYS A 14 10.984 1.397 -7.829 1.00 0.00 O ATOM 175 CB CYS A 14 10.734 -1.042 -5.672 1.00 0.00 C ATOM 176 SG CYS A 14 9.780 -2.171 -4.586 1.00 0.00 S ATOM 0 H CYS A 14 8.694 -0.326 -7.159 1.00 0.00 H new ATOM 0 HA CYS A 14 10.018 0.766 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.829 -1.502 -6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.742 -0.939 -5.269 1.00 0.00 H new ATOM 181 N THR A 15 11.921 2.006 -5.898 1.00 0.00 N ATOM 182 CA THR A 15 12.796 2.990 -6.517 1.00 0.00 C ATOM 183 C THR A 15 14.032 2.423 -7.190 1.00 0.00 C ATOM 184 O THR A 15 14.687 1.495 -6.723 1.00 0.00 O ATOM 185 CB THR A 15 13.307 4.064 -5.568 1.00 0.00 C ATOM 186 OG1 THR A 15 13.981 3.508 -4.435 1.00 0.00 O ATOM 187 CG2 THR A 15 12.112 4.877 -5.049 1.00 0.00 C ATOM 0 H THR A 15 12.042 1.916 -4.889 1.00 0.00 H new ATOM 0 HA THR A 15 12.121 3.413 -7.261 1.00 0.00 H new ATOM 0 HB THR A 15 14.012 4.683 -6.123 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.950 3.546 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.466 5.650 -4.367 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.596 5.342 -5.889 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.424 4.216 -4.522 1.00 0.00 H new ATOM 195 N ARG A 16 14.395 3.033 -8.329 1.00 0.00 N ATOM 196 CA ARG A 16 15.708 2.997 -8.921 1.00 0.00 C ATOM 197 C ARG A 16 16.593 4.028 -8.240 1.00 0.00 C ATOM 198 O ARG A 16 16.492 5.232 -8.463 1.00 0.00 O ATOM 199 CB ARG A 16 15.668 3.214 -10.444 1.00 0.00 C ATOM 200 CG ARG A 16 15.047 2.012 -11.172 1.00 0.00 C ATOM 201 CD ARG A 16 15.964 0.786 -11.286 1.00 0.00 C ATOM 202 NE ARG A 16 16.967 1.044 -12.366 1.00 0.00 N ATOM 203 CZ ARG A 16 16.661 0.971 -13.694 1.00 0.00 C ATOM 204 NH1 ARG A 16 15.447 0.528 -14.131 1.00 0.00 N ATOM 205 NH2 ARG A 16 17.590 1.359 -14.611 1.00 0.00 N ATOM 0 H ARG A 16 13.736 3.587 -8.876 1.00 0.00 H new ATOM 0 HA ARG A 16 16.126 2.002 -8.767 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.093 4.112 -10.669 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.679 3.381 -10.815 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.136 1.720 -10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.754 2.324 -12.174 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.468 0.600 -10.337 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.379 -0.105 -11.517 1.00 0.00 H new ATOM 0 HE ARG A 16 17.921 1.285 -12.098 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.737 0.239 -13.458 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.249 0.485 -15.131 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.501 1.699 -14.302 1.00 0.00 H new ATOM 0 HH22 ARG A 16 17.375 1.310 -15.607 1.00 0.00 H new ATOM 219 N SER A 17 17.491 3.576 -7.365 1.00 0.00 N ATOM 220 CA SER A 17 18.167 4.432 -6.419 1.00 0.00 C ATOM 221 C SER A 17 19.134 3.542 -5.692 1.00 0.00 C ATOM 222 O SER A 17 19.236 2.359 -5.995 1.00 0.00 O ATOM 223 CB SER A 17 17.206 5.073 -5.361 1.00 0.00 C ATOM 224 OG SER A 17 16.589 4.123 -4.479 1.00 0.00 O ATOM 0 H SER A 17 17.765 2.596 -7.301 1.00 0.00 H new ATOM 0 HA SER A 17 18.633 5.258 -6.956 1.00 0.00 H new ATOM 0 HB2 SER A 17 17.767 5.794 -4.766 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.426 5.628 -5.883 1.00 0.00 H new ATOM 0 HG SER A 17 17.217 3.882 -3.767 1.00 0.00 H new ATOM 230 N GLN A 18 19.807 4.054 -4.657 1.00 0.00 N ATOM 231 CA GLN A 18 20.756 3.288 -3.899 1.00 0.00 C ATOM 232 C GLN A 18 20.841 3.923 -2.517 1.00 0.00 C ATOM 233 O GLN A 18 21.164 5.103 -2.389 1.00 0.00 O ATOM 234 CB GLN A 18 22.169 3.325 -4.527 1.00 0.00 C ATOM 235 CG GLN A 18 22.398 2.363 -5.718 1.00 0.00 C ATOM 236 CD GLN A 18 22.254 0.891 -5.328 1.00 0.00 C ATOM 237 OE1 GLN A 18 23.230 0.229 -4.954 1.00 0.00 O ATOM 238 NE2 GLN A 18 21.034 0.325 -5.454 1.00 0.00 N ATOM 0 H GLN A 18 19.697 5.015 -4.334 1.00 0.00 H new ATOM 0 HA GLN A 18 20.427 2.249 -3.871 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.372 4.343 -4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.898 3.093 -3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.685 2.596 -6.509 1.00 0.00 H new ATOM 0 HG3 GLN A 18 23.394 2.530 -6.127 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.241 0.887 -5.764 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.906 -0.664 -5.239 1.00 0.00 H new ATOM 247 N PRO A 19 20.499 3.197 -1.457 1.00 0.00 N ATOM 248 CA PRO A 19 19.857 1.881 -1.471 1.00 0.00 C ATOM 249 C PRO A 19 18.450 1.942 -2.075 1.00 0.00 C ATOM 250 O PRO A 19 17.909 3.045 -2.217 1.00 0.00 O ATOM 251 CB PRO A 19 19.816 1.518 0.016 1.00 0.00 C ATOM 252 CG PRO A 19 19.610 2.859 0.715 1.00 0.00 C ATOM 253 CD PRO A 19 20.457 3.809 -0.130 1.00 0.00 C ATOM 0 HA PRO A 19 20.385 1.150 -2.083 1.00 0.00 H new ATOM 0 HB2 PRO A 19 19.005 0.824 0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.741 1.038 0.336 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.560 3.153 0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.945 2.831 1.752 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.015 4.805 -0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.459 3.921 0.285 1.00 0.00 H new ATOM 261 N PRO A 20 17.829 0.842 -2.480 1.00 0.00 N ATOM 262 CA PRO A 20 16.452 0.859 -2.944 1.00 0.00 C ATOM 263 C PRO A 20 15.496 1.133 -1.804 1.00 0.00 C ATOM 264 O PRO A 20 15.852 1.012 -0.631 1.00 0.00 O ATOM 265 CB PRO A 20 16.255 -0.543 -3.532 1.00 0.00 C ATOM 266 CG PRO A 20 17.187 -1.424 -2.698 1.00 0.00 C ATOM 267 CD PRO A 20 18.390 -0.511 -2.448 1.00 0.00 C ATOM 0 HA PRO A 20 16.254 1.646 -3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.218 -0.869 -3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.516 -0.573 -4.590 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.718 -1.738 -1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 20 17.472 -2.330 -3.233 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.859 -0.725 -1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 20 19.155 -0.643 -3.213 1.00 0.00 H new ATOM 275 N THR A 21 14.271 1.541 -2.133 1.00 0.00 N ATOM 276 CA THR A 21 13.333 2.123 -1.192 1.00 0.00 C ATOM 277 C THR A 21 12.011 1.924 -1.879 1.00 0.00 C ATOM 278 O THR A 21 11.926 1.977 -3.102 1.00 0.00 O ATOM 279 CB THR A 21 13.562 3.624 -1.029 1.00 0.00 C ATOM 280 OG1 THR A 21 14.842 3.882 -0.453 1.00 0.00 O ATOM 281 CG2 THR A 21 12.541 4.273 -0.091 1.00 0.00 C ATOM 0 H THR A 21 13.902 1.472 -3.081 1.00 0.00 H new ATOM 0 HA THR A 21 13.415 1.677 -0.201 1.00 0.00 H new ATOM 0 HB THR A 21 13.474 4.041 -2.032 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.969 4.849 -0.359 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.748 5.340 -0.010 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.537 4.128 -0.490 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.610 3.814 0.895 1.00 0.00 H new ATOM 289 N CYS A 22 10.934 1.583 -1.162 1.00 0.00 N ATOM 290 CA CYS A 22 9.738 1.192 -1.878 1.00 0.00 C ATOM 291 C CYS A 22 8.511 1.616 -1.127 1.00 0.00 C ATOM 292 O CYS A 22 8.563 1.997 0.047 1.00 0.00 O ATOM 293 CB CYS A 22 9.783 -0.339 -2.148 1.00 0.00 C ATOM 294 SG CYS A 22 8.616 -1.006 -3.378 1.00 0.00 S ATOM 0 H CYS A 22 10.873 1.572 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 22 9.695 1.698 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.793 -0.595 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.608 -0.853 -1.203 1.00 0.00 H new ATOM 299 N ARG A 23 7.373 1.551 -1.814 1.00 0.00 N ATOM 300 CA ARG A 23 6.154 2.175 -1.375 1.00 0.00 C ATOM 301 C ARG A 23 5.043 1.789 -2.315 1.00 0.00 C ATOM 302 O ARG A 23 5.242 1.243 -3.405 1.00 0.00 O ATOM 303 CB ARG A 23 6.243 3.730 -1.357 1.00 0.00 C ATOM 304 CG ARG A 23 6.754 4.356 -2.671 1.00 0.00 C ATOM 305 CD ARG A 23 5.825 5.428 -3.248 1.00 0.00 C ATOM 306 NE ARG A 23 5.882 6.613 -2.348 1.00 0.00 N ATOM 307 CZ ARG A 23 4.820 7.358 -1.931 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.526 6.956 -2.054 1.00 0.00 N ATOM 309 NH2 ARG A 23 5.134 8.559 -1.362 1.00 0.00 N ATOM 0 H ARG A 23 7.283 1.054 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 23 5.969 1.833 -0.357 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.256 4.135 -1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.902 4.034 -0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.736 4.796 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.886 3.567 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.135 5.699 -4.257 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.805 5.051 -3.319 1.00 0.00 H new ATOM 0 HE ARG A 23 6.803 6.894 -2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.310 6.053 -2.477 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.772 7.557 -1.723 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.110 8.842 -1.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.393 9.173 -1.025 1.00 0.00 H new ATOM 323 N CYS A 24 3.809 2.014 -1.870 1.00 0.00 N ATOM 324 CA CYS A 24 2.612 1.674 -2.600 1.00 0.00 C ATOM 325 C CYS A 24 2.013 2.936 -3.165 1.00 0.00 C ATOM 326 O CYS A 24 2.450 4.036 -2.849 1.00 0.00 O ATOM 327 CB CYS A 24 1.624 0.903 -1.687 1.00 0.00 C ATOM 328 SG CYS A 24 2.414 -0.597 -1.004 1.00 0.00 S ATOM 0 H CYS A 24 3.620 2.450 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 24 2.849 1.009 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.293 1.549 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.736 0.626 -2.255 1.00 0.00 H new ATOM 333 N VAL A 25 0.946 2.827 -3.968 1.00 0.00 N ATOM 334 CA VAL A 25 0.581 3.859 -4.932 1.00 0.00 C ATOM 335 C VAL A 25 -0.721 3.399 -5.588 1.00 0.00 C ATOM 336 O VAL A 25 -1.044 3.655 -6.748 1.00 0.00 O ATOM 337 CB VAL A 25 1.567 3.995 -6.126 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.943 4.558 -5.738 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.791 2.642 -6.832 1.00 0.00 C ATOM 0 H VAL A 25 0.318 2.023 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 25 0.547 4.800 -4.384 1.00 0.00 H new ATOM 0 HB VAL A 25 1.084 4.706 -6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.573 4.622 -6.625 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.821 5.552 -5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.412 3.900 -5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.486 2.775 -7.661 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.206 1.926 -6.123 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.840 2.268 -7.211 1.00 0.00 H new ATOM 349 N ASP A 26 -1.573 2.757 -4.771 1.00 0.00 N ATOM 350 CA ASP A 26 -2.972 2.589 -5.047 1.00 0.00 C ATOM 351 C ASP A 26 -3.657 2.468 -3.709 1.00 0.00 C ATOM 352 O ASP A 26 -3.147 1.858 -2.772 1.00 0.00 O ATOM 353 CB ASP A 26 -3.200 1.382 -5.972 1.00 0.00 C ATOM 354 CG ASP A 26 -4.595 1.266 -6.543 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.556 1.965 -6.290 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.627 0.261 -7.461 1.00 0.00 O ATOM 0 H ASP A 26 -1.282 2.339 -3.887 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.393 3.436 -5.588 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.490 1.437 -6.797 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.974 0.471 -5.417 1.00 0.00 H new ATOM 362 N VAL A 27 -4.813 3.117 -3.621 1.00 0.00 N ATOM 363 CA VAL A 27 -5.639 3.263 -2.455 1.00 0.00 C ATOM 364 C VAL A 27 -6.395 2.014 -2.062 1.00 0.00 C ATOM 365 O VAL A 27 -6.818 1.207 -2.889 1.00 0.00 O ATOM 366 CB VAL A 27 -6.551 4.442 -2.723 1.00 0.00 C ATOM 367 CG1 VAL A 27 -7.591 4.131 -3.805 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.265 4.905 -1.455 1.00 0.00 C ATOM 0 H VAL A 27 -5.217 3.586 -4.432 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.009 3.441 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.907 5.245 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.223 5.005 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.083 3.876 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.207 3.291 -3.486 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.910 5.752 -1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.869 4.089 -1.059 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.527 5.205 -0.711 1.00 0.00 H new ATOM 378 N ARG A 28 -6.562 1.821 -0.749 1.00 0.00 N ATOM 379 CA ARG A 28 -7.334 0.759 -0.184 1.00 0.00 C ATOM 380 C ARG A 28 -8.272 1.374 0.834 1.00 0.00 C ATOM 381 O ARG A 28 -8.211 2.558 1.156 1.00 0.00 O ATOM 382 CB ARG A 28 -6.379 -0.280 0.445 1.00 0.00 C ATOM 383 CG ARG A 28 -6.688 -1.749 0.103 1.00 0.00 C ATOM 384 CD ARG A 28 -6.647 -2.029 -1.405 1.00 0.00 C ATOM 385 NE ARG A 28 -7.013 -3.463 -1.653 1.00 0.00 N ATOM 386 CZ ARG A 28 -6.101 -4.472 -1.787 1.00 0.00 C ATOM 387 NH1 ARG A 28 -4.764 -4.234 -1.678 1.00 0.00 N ATOM 388 NH2 ARG A 28 -6.547 -5.739 -2.032 1.00 0.00 N ATOM 0 H ARG A 28 -6.142 2.430 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.926 0.236 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.362 -0.056 0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.404 -0.163 1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.969 -2.394 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.674 -2.008 0.489 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.339 -1.369 -1.928 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.651 -1.823 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.003 -3.699 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.428 -3.289 -1.493 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.099 -5.001 -1.781 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.547 -5.921 -2.112 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.880 -6.504 -2.135 1.00 0.00 H new ATOM 402 N GLU A 29 -9.211 0.574 1.341 1.00 0.00 N ATOM 403 CA GLU A 29 -10.113 0.856 2.433 1.00 0.00 C ATOM 404 C GLU A 29 -9.514 1.368 3.732 1.00 0.00 C ATOM 405 O GLU A 29 -10.144 2.105 4.486 1.00 0.00 O ATOM 406 CB GLU A 29 -10.952 -0.401 2.670 1.00 0.00 C ATOM 407 CG GLU A 29 -11.843 -0.729 1.447 1.00 0.00 C ATOM 408 CD GLU A 29 -13.304 -0.869 1.838 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.891 -1.909 2.058 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.946 0.347 1.946 1.00 0.00 O ATOM 0 H GLU A 29 -9.364 -0.360 0.961 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.706 1.713 2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.294 -1.245 2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.579 -0.260 3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.740 0.058 0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.500 -1.654 0.984 1.00 0.00 H new ATOM 418 N SER A 30 -8.267 0.971 4.004 1.00 0.00 N ATOM 419 CA SER A 30 -7.605 1.194 5.277 1.00 0.00 C ATOM 420 C SER A 30 -6.108 1.135 5.102 1.00 0.00 C ATOM 421 O SER A 30 -5.601 0.701 4.067 1.00 0.00 O ATOM 422 CB SER A 30 -7.943 0.096 6.341 1.00 0.00 C ATOM 423 OG SER A 30 -9.347 0.016 6.630 1.00 0.00 O ATOM 0 H SER A 30 -7.685 0.477 3.327 1.00 0.00 H new ATOM 0 HA SER A 30 -7.955 2.168 5.618 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.595 -0.872 5.981 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.399 0.308 7.261 1.00 0.00 H new ATOM 0 HG SER A 30 -9.504 -0.684 7.297 1.00 0.00 H new ATOM 429 N CYS A 31 -5.355 1.556 6.135 1.00 0.00 N ATOM 430 CA CYS A 31 -3.917 1.371 6.234 1.00 0.00 C ATOM 431 C CYS A 31 -3.567 0.041 6.927 1.00 0.00 C ATOM 432 O CYS A 31 -4.323 -0.926 6.899 1.00 0.00 O ATOM 433 CB CYS A 31 -3.290 2.600 6.955 1.00 0.00 C ATOM 434 SG CYS A 31 -3.193 4.044 5.850 1.00 0.00 S ATOM 0 H CYS A 31 -5.751 2.045 6.938 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.491 1.308 5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.886 2.851 7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.292 2.345 7.310 1.00 0.00 H new ATOM 439 N HIS A 32 -2.358 -0.065 7.504 1.00 0.00 N ATOM 440 CA HIS A 32 -1.897 -1.218 8.230 1.00 0.00 C ATOM 441 C HIS A 32 -0.741 -0.705 9.046 1.00 0.00 C ATOM 442 O HIS A 32 -0.251 0.396 8.784 1.00 0.00 O ATOM 443 CB HIS A 32 -1.404 -2.330 7.274 1.00 0.00 C ATOM 444 CG HIS A 32 -1.016 -3.633 7.900 1.00 0.00 C ATOM 445 ND1 HIS A 32 0.089 -4.418 7.822 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -1.943 -4.319 8.621 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -0.193 -5.571 8.506 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -1.426 -5.476 8.981 1.00 0.00 N flip ATOM 0 H HIS A 32 -1.667 0.684 7.466 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.692 -1.658 8.832 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.190 -2.524 6.544 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.545 -1.948 6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.938 -3.973 8.859 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.474 -6.411 8.635 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.900 -6.187 9.538 1.00 0.00 H new ATOM 457 N SER A 33 -0.244 -1.503 10.006 1.00 0.00 N ATOM 458 CA SER A 33 0.896 -1.148 10.859 1.00 0.00 C ATOM 459 C SER A 33 2.198 -0.892 10.117 1.00 0.00 C ATOM 460 O SER A 33 3.102 -0.213 10.605 1.00 0.00 O ATOM 461 CB SER A 33 1.181 -2.227 11.936 1.00 0.00 C ATOM 462 OG SER A 33 0.029 -2.424 12.762 1.00 0.00 O ATOM 0 H SER A 33 -0.630 -2.424 10.212 1.00 0.00 H new ATOM 0 HA SER A 33 0.575 -0.212 11.315 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.457 -3.166 11.455 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.029 -1.922 12.550 1.00 0.00 H new ATOM 0 HG SER A 33 0.223 -3.109 13.436 1.00 0.00 H new ATOM 468 N ALA A 34 2.286 -1.373 8.861 1.00 0.00 N ATOM 469 CA ALA A 34 3.335 -1.120 7.894 1.00 0.00 C ATOM 470 C ALA A 34 3.244 0.270 7.272 1.00 0.00 C ATOM 471 O ALA A 34 3.372 0.471 6.066 1.00 0.00 O ATOM 472 CB ALA A 34 3.281 -2.212 6.803 1.00 0.00 C ATOM 0 H ALA A 34 1.567 -1.991 8.484 1.00 0.00 H new ATOM 0 HA ALA A 34 4.291 -1.155 8.416 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.066 -2.032 6.069 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.429 -3.190 7.260 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.310 -2.185 6.309 1.00 0.00 H new ATOM 478 N CYS A 35 3.030 1.283 8.116 1.00 0.00 N ATOM 479 CA CYS A 35 2.892 2.659 7.712 1.00 0.00 C ATOM 480 C CYS A 35 3.380 3.617 8.789 1.00 0.00 C ATOM 481 O CYS A 35 3.351 3.291 9.974 1.00 0.00 O ATOM 482 CB CYS A 35 1.399 2.940 7.424 1.00 0.00 C ATOM 483 SG CYS A 35 1.168 4.468 6.475 1.00 0.00 S ATOM 0 H CYS A 35 2.948 1.151 9.124 1.00 0.00 H new ATOM 0 HA CYS A 35 3.501 2.819 6.822 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.972 2.102 6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.855 3.012 8.366 1.00 0.00 H new ATOM 488 N ASP A 36 3.795 4.849 8.410 1.00 0.00 N ATOM 489 CA ASP A 36 4.017 5.928 9.361 1.00 0.00 C ATOM 490 C ASP A 36 2.901 6.957 9.195 1.00 0.00 C ATOM 491 O ASP A 36 2.028 7.038 10.048 1.00 0.00 O ATOM 492 CB ASP A 36 5.425 6.582 9.276 1.00 0.00 C ATOM 493 CG ASP A 36 6.488 5.501 9.314 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.495 4.546 10.065 1.00 0.00 O ATOM 495 OD2 ASP A 36 7.465 5.669 8.362 1.00 0.00 O ATOM 0 H ASP A 36 3.980 5.107 7.441 1.00 0.00 H new ATOM 0 HA ASP A 36 3.990 5.496 10.361 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.513 7.162 8.357 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.566 7.275 10.105 1.00 0.00 H new ATOM 501 N LYS A 37 2.861 7.750 8.095 1.00 0.00 N ATOM 502 CA LYS A 37 1.751 8.636 7.808 1.00 0.00 C ATOM 503 C LYS A 37 0.708 7.974 6.926 1.00 0.00 C ATOM 504 O LYS A 37 0.904 7.747 5.727 1.00 0.00 O ATOM 505 CB LYS A 37 2.186 9.952 7.120 1.00 0.00 C ATOM 506 CG LYS A 37 1.089 11.028 7.112 1.00 0.00 C ATOM 507 CD LYS A 37 0.831 11.629 8.502 1.00 0.00 C ATOM 508 CE LYS A 37 -0.311 12.650 8.551 1.00 0.00 C ATOM 509 NZ LYS A 37 -1.609 12.032 8.209 1.00 0.00 N ATOM 0 H LYS A 37 3.604 7.779 7.397 1.00 0.00 H new ATOM 0 HA LYS A 37 1.326 8.869 8.784 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.066 10.345 7.628 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.480 9.736 6.093 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.373 11.825 6.424 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.164 10.594 6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.608 10.820 9.198 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.745 12.108 8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.367 13.087 9.548 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.101 13.465 7.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.975 12.456 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.481 11.009 8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.286 12.195 8.982 1.00 0.00 H new ATOM 523 N CYS A 38 -0.443 7.646 7.516 1.00 0.00 N ATOM 524 CA CYS A 38 -1.636 7.273 6.813 1.00 0.00 C ATOM 525 C CYS A 38 -2.469 8.497 6.445 1.00 0.00 C ATOM 526 O CYS A 38 -2.838 9.310 7.292 1.00 0.00 O ATOM 527 CB CYS A 38 -2.425 6.334 7.758 1.00 0.00 C ATOM 528 SG CYS A 38 -3.890 5.557 7.007 1.00 0.00 S ATOM 0 H CYS A 38 -0.557 7.638 8.530 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.392 6.775 5.875 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.755 5.550 8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.740 6.902 8.633 1.00 0.00 H new ATOM 533 N VAL A 39 -2.791 8.661 5.158 1.00 0.00 N ATOM 534 CA VAL A 39 -3.651 9.709 4.677 1.00 0.00 C ATOM 535 C VAL A 39 -4.961 9.058 4.298 1.00 0.00 C ATOM 536 O VAL A 39 -4.942 7.974 3.724 1.00 0.00 O ATOM 537 CB VAL A 39 -2.962 10.317 3.478 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.882 11.191 2.625 1.00 0.00 C ATOM 539 CG2 VAL A 39 -1.786 11.164 3.994 1.00 0.00 C ATOM 0 H VAL A 39 -2.446 8.049 4.419 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.844 10.491 5.411 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.630 9.504 2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.321 11.595 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.713 10.591 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.268 12.011 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.267 11.618 3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.163 11.947 4.652 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.094 10.528 4.546 1.00 0.00 H new ATOM 549 N CYS A 40 -6.130 9.671 4.579 1.00 0.00 N ATOM 550 CA CYS A 40 -7.402 9.006 4.394 1.00 0.00 C ATOM 551 C CYS A 40 -8.496 9.972 4.026 1.00 0.00 C ATOM 552 O CYS A 40 -9.032 10.714 4.843 1.00 0.00 O ATOM 553 CB CYS A 40 -7.890 8.306 5.674 1.00 0.00 C ATOM 554 SG CYS A 40 -6.926 6.866 6.216 1.00 0.00 S ATOM 0 H CYS A 40 -6.201 10.625 4.934 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.218 8.286 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.898 9.037 6.483 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.922 7.990 5.520 1.00 0.00 H new ATOM 559 N ALA A 41 -8.867 9.972 2.737 1.00 0.00 N ATOM 560 CA ALA A 41 -10.015 10.702 2.254 1.00 0.00 C ATOM 561 C ALA A 41 -11.352 10.187 2.763 1.00 0.00 C ATOM 562 O ALA A 41 -11.657 8.993 2.763 1.00 0.00 O ATOM 563 CB ALA A 41 -10.021 10.842 0.729 1.00 0.00 C ATOM 0 H ALA A 41 -8.368 9.460 2.010 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.899 11.696 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.905 11.399 0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.126 11.375 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.037 9.852 0.273 1.00 0.00 H new ATOM 569 N TYR A 42 -12.226 11.136 3.126 1.00 0.00 N ATOM 570 CA TYR A 42 -13.526 10.944 3.732 1.00 0.00 C ATOM 571 C TYR A 42 -14.627 10.667 2.717 1.00 0.00 C ATOM 572 O TYR A 42 -15.821 10.847 2.944 1.00 0.00 O ATOM 573 CB TYR A 42 -13.836 12.187 4.604 1.00 0.00 C ATOM 574 CG TYR A 42 -13.745 13.476 3.813 1.00 0.00 C ATOM 575 CD1 TYR A 42 -14.861 13.934 3.095 1.00 0.00 C ATOM 576 CD2 TYR A 42 -12.538 14.203 3.723 1.00 0.00 C ATOM 577 CE1 TYR A 42 -14.779 15.077 2.293 1.00 0.00 C ATOM 578 CE2 TYR A 42 -12.455 15.345 2.915 1.00 0.00 C ATOM 579 CZ TYR A 42 -13.576 15.782 2.208 1.00 0.00 C ATOM 580 OH TYR A 42 -13.504 16.922 1.385 1.00 0.00 O ATOM 0 H TYR A 42 -12.016 12.125 2.989 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.497 10.049 4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.836 12.092 5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.138 12.226 5.440 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -15.795 13.397 3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.673 13.877 4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.644 15.414 1.741 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.524 15.887 2.839 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.602 17.303 1.432 1.00 0.00 H new ATOM 590 N SER A 43 -14.200 10.203 1.544 1.00 0.00 N ATOM 591 CA SER A 43 -14.974 9.721 0.417 1.00 0.00 C ATOM 592 C SER A 43 -15.859 8.520 0.707 1.00 0.00 C ATOM 593 O SER A 43 -16.066 8.101 1.842 1.00 0.00 O ATOM 594 CB SER A 43 -14.066 9.411 -0.795 1.00 0.00 C ATOM 595 OG SER A 43 -13.224 10.528 -1.097 1.00 0.00 O ATOM 0 H SER A 43 -13.201 10.153 1.346 1.00 0.00 H new ATOM 0 HA SER A 43 -15.649 10.545 0.186 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.453 8.535 -0.582 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.680 9.167 -1.662 1.00 0.00 H new ATOM 0 HG SER A 43 -12.656 10.311 -1.866 1.00 0.00 H new ATOM 601 N ASN A 44 -16.372 7.889 -0.354 1.00 0.00 N ATOM 602 CA ASN A 44 -17.369 6.864 -0.287 1.00 0.00 C ATOM 603 C ASN A 44 -17.103 5.935 -1.465 1.00 0.00 C ATOM 604 O ASN A 44 -17.289 6.355 -2.606 1.00 0.00 O ATOM 605 CB ASN A 44 -18.743 7.555 -0.417 1.00 0.00 C ATOM 606 CG ASN A 44 -19.915 6.595 -0.259 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.506 6.514 0.823 1.00 0.00 O ATOM 608 ND2 ASN A 44 -20.300 5.863 -1.327 1.00 0.00 N ATOM 0 H ASN A 44 -16.081 8.100 -1.309 1.00 0.00 H new ATOM 0 HA ASN A 44 -17.349 6.295 0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.820 8.340 0.336 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.808 8.040 -1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -21.094 5.227 -1.250 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.797 5.946 -2.210 1.00 0.00 H new ATOM 615 N PRO A 45 -16.644 4.709 -1.269 1.00 0.00 N ATOM 616 CA PRO A 45 -16.266 4.116 0.018 1.00 0.00 C ATOM 617 C PRO A 45 -15.033 4.781 0.624 1.00 0.00 C ATOM 618 O PRO A 45 -14.375 5.522 -0.110 1.00 0.00 O ATOM 619 CB PRO A 45 -16.017 2.647 -0.364 1.00 0.00 C ATOM 620 CG PRO A 45 -15.492 2.721 -1.796 1.00 0.00 C ATOM 621 CD PRO A 45 -16.357 3.827 -2.397 1.00 0.00 C ATOM 0 HA PRO A 45 -17.023 4.238 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.293 2.179 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.933 2.058 -0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.431 2.970 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.614 1.775 -2.324 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.832 4.356 -3.193 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -17.272 3.425 -2.832 1.00 0.00 H new ATOM 629 N PRO A 46 -14.684 4.630 1.895 1.00 0.00 N ATOM 630 CA PRO A 46 -13.607 5.403 2.501 1.00 0.00 C ATOM 631 C PRO A 46 -12.252 4.982 1.973 1.00 0.00 C ATOM 632 O PRO A 46 -12.061 3.828 1.576 1.00 0.00 O ATOM 633 CB PRO A 46 -13.738 5.100 3.993 1.00 0.00 C ATOM 634 CG PRO A 46 -14.345 3.701 4.028 1.00 0.00 C ATOM 635 CD PRO A 46 -15.327 3.730 2.856 1.00 0.00 C ATOM 0 HA PRO A 46 -13.681 6.467 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.770 5.129 4.494 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.378 5.826 4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.587 2.928 3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.849 3.502 4.974 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.480 2.736 2.435 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -16.306 4.101 3.161 1.00 0.00 H new ATOM 643 N GLN A 47 -11.317 5.930 1.902 1.00 0.00 N ATOM 644 CA GLN A 47 -10.070 5.780 1.211 1.00 0.00 C ATOM 645 C GLN A 47 -8.957 5.955 2.193 1.00 0.00 C ATOM 646 O GLN A 47 -9.063 6.798 3.076 1.00 0.00 O ATOM 647 CB GLN A 47 -9.949 6.937 0.201 1.00 0.00 C ATOM 648 CG GLN A 47 -11.102 7.021 -0.829 1.00 0.00 C ATOM 649 CD GLN A 47 -11.008 5.985 -1.947 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.075 6.215 -2.884 1.00 0.00 O flip ATOM 651 NE2 GLN A 47 -11.807 5.035 -2.042 1.00 0.00 N flip ATOM 0 H GLN A 47 -11.425 6.844 2.342 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.023 4.805 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.902 7.877 0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.006 6.834 -0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.051 6.895 -0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.111 8.018 -1.270 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.507 4.882 -1.316 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.762 4.409 -2.846 1.00 0.00 H new ATOM 660 N CYS A 48 -7.837 5.252 2.004 1.00 0.00 N ATOM 661 CA CYS A 48 -6.674 5.435 2.829 1.00 0.00 C ATOM 662 C CYS A 48 -5.458 4.920 2.094 1.00 0.00 C ATOM 663 O CYS A 48 -5.446 3.868 1.449 1.00 0.00 O ATOM 664 CB CYS A 48 -6.724 4.624 4.142 1.00 0.00 C ATOM 665 SG CYS A 48 -7.860 5.240 5.424 1.00 0.00 S ATOM 0 H CYS A 48 -7.726 4.547 1.275 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.635 6.501 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.003 3.598 3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.719 4.590 4.562 1.00 0.00 H new ATOM 670 N GLN A 49 -4.386 5.719 2.167 1.00 0.00 N ATOM 671 CA GLN A 49 -3.148 5.518 1.488 1.00 0.00 C ATOM 672 C GLN A 49 -2.033 5.668 2.487 1.00 0.00 C ATOM 673 O GLN A 49 -1.983 6.618 3.268 1.00 0.00 O ATOM 674 CB GLN A 49 -2.940 6.607 0.410 1.00 0.00 C ATOM 675 CG GLN A 49 -4.019 6.584 -0.692 1.00 0.00 C ATOM 676 CD GLN A 49 -5.087 7.658 -0.472 1.00 0.00 C ATOM 677 OE1 GLN A 49 -6.139 7.423 0.120 1.00 0.00 O ATOM 678 NE2 GLN A 49 -4.802 8.889 -0.959 1.00 0.00 N ATOM 0 H GLN A 49 -4.383 6.563 2.739 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.156 4.531 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.939 7.587 0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.960 6.474 -0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.548 6.735 -1.663 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.492 5.602 -0.716 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.921 9.053 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.468 9.652 -0.839 1.00 0.00 H new ATOM 687 N CYS A 50 -1.067 4.738 2.463 1.00 0.00 N ATOM 688 CA CYS A 50 0.163 4.943 3.200 1.00 0.00 C ATOM 689 C CYS A 50 1.112 5.766 2.353 1.00 0.00 C ATOM 690 O CYS A 50 1.660 5.292 1.363 1.00 0.00 O ATOM 691 CB CYS A 50 0.877 3.641 3.620 1.00 0.00 C ATOM 692 SG CYS A 50 2.208 4.025 4.799 1.00 0.00 S ATOM 0 H CYS A 50 -1.121 3.858 1.949 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.115 5.455 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.163 2.953 4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.288 3.141 2.743 1.00 0.00 H new ATOM 697 N TYR A 51 1.269 7.048 2.717 1.00 0.00 N ATOM 698 CA TYR A 51 2.292 7.947 2.217 1.00 0.00 C ATOM 699 C TYR A 51 3.707 7.406 2.292 1.00 0.00 C ATOM 700 O TYR A 51 4.472 7.419 1.335 1.00 0.00 O ATOM 701 CB TYR A 51 2.179 9.360 2.869 1.00 0.00 C ATOM 702 CG TYR A 51 1.400 10.259 1.940 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.119 9.884 1.492 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.972 11.428 1.408 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.537 10.619 0.499 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.316 12.160 0.413 1.00 0.00 C ATOM 707 CZ TYR A 51 0.071 11.750 -0.055 1.00 0.00 C ATOM 708 OH TYR A 51 -0.541 12.460 -1.104 1.00 0.00 O ATOM 0 H TYR A 51 0.654 7.495 3.398 1.00 0.00 H new ATOM 0 HA TYR A 51 2.088 8.040 1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.680 9.292 3.836 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.171 9.773 3.051 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.363 9.018 1.920 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.931 11.765 1.773 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.515 10.312 0.159 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.778 13.047 0.006 1.00 0.00 H new ATOM 0 HH TYR A 51 0.026 13.217 -1.361 1.00 0.00 H new ATOM 718 N ASP A 52 4.100 6.938 3.483 1.00 0.00 N ATOM 719 CA ASP A 52 5.489 6.620 3.739 1.00 0.00 C ATOM 720 C ASP A 52 6.026 5.361 3.089 1.00 0.00 C ATOM 721 O ASP A 52 5.348 4.363 2.859 1.00 0.00 O ATOM 722 CB ASP A 52 5.815 6.491 5.242 1.00 0.00 C ATOM 723 CG ASP A 52 5.679 7.836 5.906 1.00 0.00 C ATOM 724 OD1 ASP A 52 4.626 8.413 6.062 1.00 0.00 O ATOM 725 OD2 ASP A 52 6.840 8.290 6.477 1.00 0.00 O ATOM 0 H ASP A 52 3.473 6.776 4.271 1.00 0.00 H new ATOM 0 HA ASP A 52 5.977 7.481 3.283 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.141 5.773 5.710 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.828 6.110 5.373 1.00 0.00 H new ATOM 731 N THR A 53 7.340 5.409 2.842 1.00 0.00 N ATOM 732 CA THR A 53 8.148 4.304 2.384 1.00 0.00 C ATOM 733 C THR A 53 8.440 3.298 3.484 1.00 0.00 C ATOM 734 O THR A 53 8.522 3.610 4.671 1.00 0.00 O ATOM 735 CB THR A 53 9.492 4.735 1.785 1.00 0.00 C ATOM 736 OG1 THR A 53 10.250 5.562 2.668 1.00 0.00 O ATOM 737 CG2 THR A 53 9.249 5.556 0.510 1.00 0.00 C ATOM 0 H THR A 53 7.881 6.265 2.966 1.00 0.00 H new ATOM 0 HA THR A 53 7.539 3.844 1.606 1.00 0.00 H new ATOM 0 HB THR A 53 10.047 3.818 1.588 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.097 5.807 2.240 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.206 5.861 0.086 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.707 4.949 -0.216 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.661 6.441 0.754 1.00 0.00 H new ATOM 745 N HIS A 54 8.631 2.026 3.097 1.00 0.00 N ATOM 746 CA HIS A 54 9.230 1.047 3.969 1.00 0.00 C ATOM 747 C HIS A 54 10.019 0.129 3.056 1.00 0.00 C ATOM 748 O HIS A 54 11.015 0.572 2.474 1.00 0.00 O ATOM 749 CB HIS A 54 8.224 0.324 4.902 1.00 0.00 C ATOM 750 CG HIS A 54 7.752 1.159 6.059 1.00 0.00 C ATOM 751 ND1 HIS A 54 8.412 1.846 7.024 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 6.430 1.178 6.393 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 7.470 2.289 7.918 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 6.286 1.863 7.511 1.00 0.00 N flip ATOM 0 H HIS A 54 8.372 1.667 2.178 1.00 0.00 H new ATOM 0 HA HIS A 54 9.886 1.520 4.699 1.00 0.00 H new ATOM 0 HB2 HIS A 54 7.359 0.013 4.315 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.690 -0.583 5.288 1.00 0.00 H new ATOM 0 HD1 HIS A 54 9.418 2.004 7.076 1.00 0.00 H new ATOM 0 HD2 HIS A 54 5.633 0.710 5.835 1.00 0.00 H new ATOM 0 HE1 HIS A 54 7.662 2.882 8.800 1.00 0.00 H new ATOM 763 N LYS A 55 9.619 -1.143 2.868 1.00 0.00 N ATOM 764 CA LYS A 55 10.436 -2.086 2.148 1.00 0.00 C ATOM 765 C LYS A 55 9.630 -2.983 1.218 1.00 0.00 C ATOM 766 O LYS A 55 9.294 -2.610 0.103 1.00 0.00 O ATOM 767 CB LYS A 55 11.297 -2.890 3.162 1.00 0.00 C ATOM 768 CG LYS A 55 10.541 -3.416 4.395 1.00 0.00 C ATOM 769 CD LYS A 55 11.409 -4.249 5.342 1.00 0.00 C ATOM 770 CE LYS A 55 10.557 -4.956 6.400 1.00 0.00 C ATOM 771 NZ LYS A 55 11.410 -5.723 7.328 1.00 0.00 N ATOM 0 H LYS A 55 8.736 -1.522 3.210 1.00 0.00 H new ATOM 0 HA LYS A 55 11.101 -1.533 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.745 -3.737 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.116 -2.256 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.128 -2.570 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.698 -4.022 4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.969 -4.988 4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.139 -3.604 5.831 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.975 -4.221 6.956 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.846 -5.625 5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.047 -5.622 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.401 -6.727 7.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 12.384 -5.361 7.284 1.00 0.00 H new ATOM 785 N PHE A 56 9.324 -4.226 1.608 1.00 0.00 N ATOM 786 CA PHE A 56 8.825 -5.217 0.673 1.00 0.00 C ATOM 787 C PHE A 56 7.352 -5.027 0.315 1.00 0.00 C ATOM 788 O PHE A 56 6.506 -4.696 1.141 1.00 0.00 O ATOM 789 CB PHE A 56 9.103 -6.651 1.196 1.00 0.00 C ATOM 790 CG PHE A 56 8.903 -7.696 0.135 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.696 -7.686 -1.023 1.00 0.00 C ATOM 792 CD2 PHE A 56 7.922 -8.688 0.280 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.504 -8.644 -2.025 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.727 -9.647 -0.721 1.00 0.00 C ATOM 795 CZ PHE A 56 8.519 -9.627 -1.875 1.00 0.00 C ATOM 0 H PHE A 56 9.416 -4.561 2.567 1.00 0.00 H new ATOM 0 HA PHE A 56 9.374 -5.071 -0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.126 -6.707 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 56 8.444 -6.862 2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.461 -6.933 -1.142 1.00 0.00 H new ATOM 0 HD2 PHE A 56 7.312 -8.712 1.171 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.116 -8.625 -2.914 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.965 -10.403 -0.603 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.371 -10.368 -2.647 1.00 0.00 H new ATOM 805 N CYS A 57 7.015 -5.218 -0.971 1.00 0.00 N ATOM 806 CA CYS A 57 5.661 -5.071 -1.456 1.00 0.00 C ATOM 807 C CYS A 57 4.878 -6.362 -1.322 1.00 0.00 C ATOM 808 O CYS A 57 5.197 -7.396 -1.910 1.00 0.00 O ATOM 809 CB CYS A 57 5.604 -4.591 -2.934 1.00 0.00 C ATOM 810 SG CYS A 57 3.906 -4.419 -3.599 1.00 0.00 S ATOM 0 H CYS A 57 7.686 -5.479 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 57 5.205 -4.304 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.113 -3.630 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.156 -5.296 -3.555 1.00 0.00 H new ATOM 815 N TYR A 58 3.763 -6.294 -0.576 1.00 0.00 N ATOM 816 CA TYR A 58 2.772 -7.341 -0.573 1.00 0.00 C ATOM 817 C TYR A 58 1.843 -7.124 -1.736 1.00 0.00 C ATOM 818 O TYR A 58 1.236 -6.072 -1.899 1.00 0.00 O ATOM 819 CB TYR A 58 2.001 -7.345 0.754 1.00 0.00 C ATOM 820 CG TYR A 58 1.400 -8.688 1.095 1.00 0.00 C ATOM 821 CD1 TYR A 58 0.364 -9.248 0.330 1.00 0.00 C ATOM 822 CD2 TYR A 58 1.821 -9.378 2.241 1.00 0.00 C ATOM 823 CE1 TYR A 58 -0.263 -10.439 0.712 1.00 0.00 C ATOM 824 CE2 TYR A 58 1.201 -10.571 2.625 1.00 0.00 C ATOM 825 CZ TYR A 58 0.137 -11.092 1.881 1.00 0.00 C ATOM 826 OH TYR A 58 -0.574 -12.228 2.324 1.00 0.00 O ATOM 0 H TYR A 58 3.539 -5.508 0.034 1.00 0.00 H new ATOM 0 HA TYR A 58 3.256 -8.312 -0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.673 -7.042 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.206 -6.601 0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 58 0.044 -8.749 -0.573 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.633 -8.984 2.834 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.054 -10.853 0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.547 -11.095 3.504 1.00 0.00 H new ATOM 0 HH TYR A 58 -1.327 -12.398 1.721 1.00 0.00 H new ATOM 836 N LYS A 59 1.741 -8.158 -2.569 1.00 0.00 N ATOM 837 CA LYS A 59 0.870 -8.273 -3.716 1.00 0.00 C ATOM 838 C LYS A 59 -0.603 -7.939 -3.469 1.00 0.00 C ATOM 839 O LYS A 59 -1.107 -7.810 -2.354 1.00 0.00 O ATOM 840 CB LYS A 59 0.995 -9.697 -4.312 1.00 0.00 C ATOM 841 CG LYS A 59 2.379 -9.990 -4.914 1.00 0.00 C ATOM 842 CD LYS A 59 2.535 -11.459 -5.333 1.00 0.00 C ATOM 843 CE LYS A 59 3.952 -11.764 -5.830 1.00 0.00 C ATOM 844 NZ LYS A 59 4.101 -13.202 -6.135 1.00 0.00 N ATOM 0 H LYS A 59 2.311 -8.994 -2.442 1.00 0.00 H new ATOM 0 HA LYS A 59 1.212 -7.510 -4.416 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.784 -10.429 -3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.237 -9.827 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.538 -9.349 -5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.150 -9.739 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.300 -12.105 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.817 -11.690 -6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.165 -11.174 -6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.679 -11.471 -5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.068 -13.387 -6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.919 -13.760 -5.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.421 -13.472 -6.874 1.00 0.00 H new ATOM 858 N ALA A 60 -1.372 -7.797 -4.558 1.00 0.00 N ATOM 859 CA ALA A 60 -2.792 -7.617 -4.467 1.00 0.00 C ATOM 860 C ALA A 60 -3.483 -8.871 -3.942 1.00 0.00 C ATOM 861 O ALA A 60 -3.447 -9.959 -4.513 1.00 0.00 O ATOM 862 CB ALA A 60 -3.311 -7.181 -5.832 1.00 0.00 C ATOM 0 H ALA A 60 -1.011 -7.806 -5.512 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.024 -6.837 -3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.391 -7.039 -5.782 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.835 -6.244 -6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.080 -7.948 -6.571 1.00 0.00 H new ATOM 868 N CYS A 61 -4.055 -8.734 -2.735 1.00 0.00 N ATOM 869 CA CYS A 61 -4.330 -9.853 -1.853 1.00 0.00 C ATOM 870 C CYS A 61 -5.730 -10.420 -1.965 1.00 0.00 C ATOM 871 O CYS A 61 -6.276 -10.978 -1.019 1.00 0.00 O ATOM 872 CB CYS A 61 -3.995 -9.443 -0.396 1.00 0.00 C ATOM 873 SG CYS A 61 -5.178 -8.300 0.396 1.00 0.00 S ATOM 0 H CYS A 61 -4.337 -7.832 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 61 -3.687 -10.673 -2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.929 -10.346 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.008 -8.980 -0.386 1.00 0.00 H new ATOM 878 N HIS A 62 -6.354 -10.334 -3.155 1.00 0.00 N ATOM 879 CA HIS A 62 -7.710 -10.850 -3.337 1.00 0.00 C ATOM 880 C HIS A 62 -7.721 -12.369 -3.327 1.00 0.00 C ATOM 881 O HIS A 62 -8.606 -13.016 -2.780 1.00 0.00 O ATOM 882 CB HIS A 62 -8.393 -10.362 -4.631 1.00 0.00 C ATOM 883 CG HIS A 62 -8.438 -8.865 -4.805 1.00 0.00 C ATOM 884 ND1 HIS A 62 -9.410 -8.277 -5.563 1.00 0.00 N ATOM 885 CD2 HIS A 62 -7.584 -7.882 -4.430 1.00 0.00 C ATOM 886 CE1 HIS A 62 -9.164 -6.981 -5.636 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.061 -6.712 -4.955 1.00 0.00 N ATOM 0 H HIS A 62 -5.942 -9.917 -3.990 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.278 -10.456 -2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.872 -10.796 -5.484 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.413 -10.745 -4.652 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.694 -8.000 -3.830 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -9.766 -6.257 -6.166 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -7.639 -5.790 -4.841 1.00 0.00 H new ATOM 896 N ASN A 63 -6.658 -12.957 -3.897 1.00 0.00 N ATOM 897 CA ASN A 63 -6.273 -14.342 -3.817 1.00 0.00 C ATOM 898 C ASN A 63 -5.926 -14.729 -2.382 1.00 0.00 C ATOM 899 O ASN A 63 -6.646 -15.459 -1.701 1.00 0.00 O ATOM 900 CB ASN A 63 -5.068 -14.608 -4.781 1.00 0.00 C ATOM 901 CG ASN A 63 -4.188 -13.366 -4.939 1.00 0.00 C ATOM 902 OD1 ASN A 63 -3.435 -13.026 -4.018 1.00 0.00 O ATOM 903 ND2 ASN A 63 -4.347 -12.592 -6.046 1.00 0.00 N ATOM 0 H ASN A 63 -6.005 -12.419 -4.467 1.00 0.00 H new ATOM 0 HA ASN A 63 -7.114 -14.963 -4.127 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -4.468 -15.433 -4.396 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -5.443 -14.915 -5.757 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.840 -11.711 -6.129 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -4.973 -12.893 -6.793 1.00 0.00 H new ATOM 910 N SER A 64 -4.770 -14.248 -1.924 1.00 0.00 N ATOM 911 CA SER A 64 -4.112 -14.697 -0.714 1.00 0.00 C ATOM 912 C SER A 64 -4.052 -13.634 0.370 1.00 0.00 C ATOM 913 O SER A 64 -2.985 -13.167 0.766 1.00 0.00 O ATOM 914 CB SER A 64 -2.691 -15.174 -1.088 1.00 0.00 C ATOM 915 OG SER A 64 -2.116 -16.014 -0.084 1.00 0.00 O ATOM 0 H SER A 64 -4.256 -13.511 -2.407 1.00 0.00 H new ATOM 0 HA SER A 64 -4.699 -15.512 -0.291 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.730 -15.716 -2.033 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.049 -14.307 -1.244 1.00 0.00 H new ATOM 0 HG SER A 64 -1.219 -16.292 -0.364 1.00 0.00 H new ATOM 921 N GLU A 65 -5.227 -13.224 0.895 1.00 0.00 N ATOM 922 CA GLU A 65 -5.368 -12.383 2.082 1.00 0.00 C ATOM 923 C GLU A 65 -4.727 -12.880 3.359 1.00 0.00 C ATOM 924 O GLU A 65 -4.456 -12.110 4.274 1.00 0.00 O ATOM 925 CB GLU A 65 -6.798 -11.849 2.329 1.00 0.00 C ATOM 926 CG GLU A 65 -7.767 -12.773 3.102 1.00 0.00 C ATOM 927 CD GLU A 65 -8.990 -11.979 3.548 1.00 0.00 C ATOM 928 OE1 GLU A 65 -9.119 -11.419 4.621 1.00 0.00 O ATOM 929 OE2 GLU A 65 -9.948 -11.901 2.580 1.00 0.00 O ATOM 0 H GLU A 65 -6.125 -13.482 0.485 1.00 0.00 H new ATOM 0 HA GLU A 65 -4.752 -11.532 1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -6.719 -10.908 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.246 -11.620 1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -8.073 -13.606 2.469 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -7.263 -13.200 3.969 1.00 0.00 H new ATOM 937 N ILE A 66 -4.473 -14.191 3.423 1.00 0.00 N ATOM 938 CA ILE A 66 -3.709 -14.838 4.462 1.00 0.00 C ATOM 939 C ILE A 66 -3.165 -16.169 3.963 1.00 0.00 C ATOM 940 O ILE A 66 -1.972 -16.314 3.724 1.00 0.00 O ATOM 941 CB ILE A 66 -4.411 -14.929 5.815 1.00 0.00 C ATOM 942 CG1 ILE A 66 -3.510 -15.662 6.834 1.00 0.00 C ATOM 943 CG2 ILE A 66 -5.849 -15.490 5.746 1.00 0.00 C ATOM 944 CD1 ILE A 66 -3.979 -15.550 8.287 1.00 0.00 C ATOM 0 H ILE A 66 -4.813 -14.845 2.718 1.00 0.00 H new ATOM 0 HA ILE A 66 -2.862 -14.187 4.679 1.00 0.00 H new ATOM 0 HB ILE A 66 -4.558 -13.909 6.171 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -3.458 -16.716 6.562 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -2.498 -15.263 6.760 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -6.276 -15.522 6.749 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -6.460 -14.848 5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -5.827 -16.497 5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -3.290 -16.093 8.935 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -4.004 -14.501 8.582 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -4.978 -15.977 8.381 1.00 0.00 H new ATOM 956 N GLU A 67 -4.022 -17.168 3.703 1.00 0.00 N ATOM 957 CA GLU A 67 -3.597 -18.434 3.170 1.00 0.00 C ATOM 958 C GLU A 67 -4.817 -19.023 2.442 1.00 0.00 C ATOM 959 O GLU A 67 -5.964 -18.641 2.810 1.00 0.00 O ATOM 960 CB GLU A 67 -3.096 -19.390 4.282 1.00 0.00 C ATOM 961 CG GLU A 67 -4.156 -19.689 5.366 1.00 0.00 C ATOM 962 CD GLU A 67 -3.521 -20.349 6.579 1.00 0.00 C ATOM 963 OE1 GLU A 67 -2.676 -21.224 6.587 1.00 0.00 O ATOM 964 OE2 GLU A 67 -3.988 -19.835 7.769 1.00 0.00 O ATOM 965 OXT GLU A 67 -4.612 -19.826 1.494 1.00 0.00 O ATOM 0 H GLU A 67 -5.027 -17.102 3.863 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.753 -18.302 2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -2.779 -20.328 3.827 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.217 -18.953 4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.646 -18.763 5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.928 -20.340 4.956 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -0.899 7.408 -5.069 1.00 0.00 CL HETATM 975 CL CL A 69 -7.040 3.115 8.633 1.00 0.00 CL HETATM 976 CL CL A 70 11.476 -9.264 6.485 1.00 0.00 CL HETATM 977 CL CL A 71 7.086 -3.169 5.684 1.00 0.00 CL HETATM 978 CL CL A 72 2.847 -5.486 10.188 1.00 0.00 CL HETATM 979 CL CL A 73 -1.124 8.723 10.843 1.00 0.00 CL HETATM 980 CL CL A 74 11.260 -3.334 -8.914 1.00 0.00 CL HETATM 981 CL CL A 75 -5.857 -9.421 -7.025 1.00 0.00 CL HETATM 982 CL CL A 76 -4.485 -2.881 10.715 1.00 0.00 CL HETATM 983 CL CL A 77 2.810 -9.337 5.971 1.00 0.00 CL HETATM 984 CL CL A 78 -2.461 15.060 5.862 1.00 0.00 CL