USER MOD reduce.3.24.130724 H: found=0, std=0, add=394, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 394 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 29 GLN : amide:sc= 0.175 K(o=0.33,f=-1.3) USER MOD Set 1.2: A 30 THR OG1 : rot -57:sc= 0.154 USER MOD Single : A 1 ASP N :NH3+ 177:sc= -3.64! (180deg=-3.89!) USER MOD Single : A 8 TYR OH : rot -134:sc= -1.87! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0075 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 165:sc= -0.0557 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.134 F(o=-1.9!,f=-0.13) USER MOD Single : A 24 LYS NZ :NH3+ -145:sc= -5.37! (180deg=-7.36!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -8:sc= 1.14 USER MOD Single : A 41 ASN : amide:sc= -7.58! C(o=-7.6!,f=-12!) USER MOD Single : A 42 ASN : amide:sc= -0.25 K(o=-0.25,f=-0.9!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -12:sc= 0.97 USER MOD Single : A 50 MET CE :methyl 173:sc= 0 (180deg=-0.0498) USER MOD Single : A 52 THR OG1 : rot 86:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.186 8.514 3.365 1.00 0.00 N ATOM 2 CA ASP A 1 -2.641 7.538 4.314 1.00 0.00 C ATOM 3 C ASP A 1 -3.376 6.250 4.160 1.00 0.00 C ATOM 4 O ASP A 1 -4.175 5.827 5.007 1.00 0.00 O ATOM 5 CB ASP A 1 -2.706 8.076 5.753 1.00 0.00 C ATOM 6 CG ASP A 1 -1.922 9.369 5.969 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.308 9.877 5.002 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.923 9.872 7.112 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.714 9.431 3.500 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.024 8.181 2.393 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.207 8.623 3.528 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.587 7.362 4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.749 8.247 6.019 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.324 7.314 6.432 1.00 0.00 H new ATOM 15 N PHE A 2 -3.026 5.615 3.044 1.00 0.00 N ATOM 16 CA PHE A 2 -3.514 4.307 2.615 1.00 0.00 C ATOM 17 C PHE A 2 -4.996 4.014 2.951 1.00 0.00 C ATOM 18 O PHE A 2 -5.392 2.855 3.114 1.00 0.00 O ATOM 19 CB PHE A 2 -2.550 3.243 3.161 1.00 0.00 C ATOM 20 CG PHE A 2 -2.452 3.101 4.668 1.00 0.00 C ATOM 21 CD1 PHE A 2 -1.903 4.098 5.460 1.00 0.00 C ATOM 22 CD2 PHE A 2 -2.862 1.930 5.268 1.00 0.00 C ATOM 23 CE1 PHE A 2 -1.776 3.916 6.828 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.747 1.733 6.616 1.00 0.00 C ATOM 25 CZ PHE A 2 -2.200 2.728 7.409 1.00 0.00 C ATOM 0 H PHE A 2 -2.362 6.018 2.383 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.519 4.290 1.525 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.845 2.278 2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.554 3.462 2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.572 5.022 5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.286 1.147 4.657 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.348 4.696 7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.081 0.807 7.060 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.104 2.581 8.475 1.00 0.00 H new ATOM 35 N CYS A 3 -5.796 5.085 3.018 1.00 0.00 N ATOM 36 CA CYS A 3 -7.228 4.998 3.299 1.00 0.00 C ATOM 37 C CYS A 3 -8.002 6.010 2.455 1.00 0.00 C ATOM 38 O CYS A 3 -9.132 5.735 2.049 1.00 0.00 O ATOM 39 CB CYS A 3 -7.520 5.220 4.787 1.00 0.00 C ATOM 40 SG CYS A 3 -7.233 3.766 5.866 1.00 0.00 S ATOM 0 H CYS A 3 -5.464 6.039 2.878 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.556 3.992 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.901 6.044 5.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.559 5.532 4.894 1.00 0.00 H new ATOM 45 N LEU A 4 -7.386 7.180 2.167 1.00 0.00 N ATOM 46 CA LEU A 4 -8.026 8.217 1.341 1.00 0.00 C ATOM 47 C LEU A 4 -6.994 9.181 0.773 1.00 0.00 C ATOM 48 O LEU A 4 -7.052 9.566 -0.399 1.00 0.00 O ATOM 49 CB LEU A 4 -9.099 8.982 2.131 1.00 0.00 C ATOM 50 CG LEU A 4 -8.657 9.558 3.480 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.323 11.035 3.353 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.753 9.328 4.501 1.00 0.00 C ATOM 0 H LEU A 4 -6.451 7.424 2.495 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.517 7.711 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.464 9.801 1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.942 8.312 2.303 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.752 9.050 3.812 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.012 11.422 4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.514 11.165 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.203 11.579 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.445 9.736 5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.666 9.824 4.172 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.937 8.258 4.602 1.00 0.00 H new ATOM 64 N GLU A 5 -6.055 9.551 1.634 1.00 0.00 N ATOM 65 CA GLU A 5 -4.972 10.458 1.311 1.00 0.00 C ATOM 66 C GLU A 5 -3.879 9.748 0.481 1.00 0.00 C ATOM 67 O GLU A 5 -3.831 8.517 0.480 1.00 0.00 O ATOM 68 CB GLU A 5 -4.409 10.992 2.616 1.00 0.00 C ATOM 69 CG GLU A 5 -5.096 12.253 3.119 1.00 0.00 C ATOM 70 CD GLU A 5 -4.514 12.763 4.424 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.318 13.131 4.441 1.00 0.00 O ATOM 72 OE2 GLU A 5 -5.253 12.795 5.430 1.00 0.00 O ATOM 0 H GLU A 5 -6.029 9.218 2.598 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.343 11.281 0.700 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.491 10.218 3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.347 11.198 2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.014 13.032 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.159 12.052 3.255 1.00 0.00 H new ATOM 79 N PRO A 6 -3.006 10.511 -0.261 1.00 0.00 N ATOM 80 CA PRO A 6 -1.936 9.954 -1.130 1.00 0.00 C ATOM 81 C PRO A 6 -1.126 8.766 -0.538 1.00 0.00 C ATOM 82 O PRO A 6 -0.192 8.973 0.244 1.00 0.00 O ATOM 83 CB PRO A 6 -1.011 11.157 -1.396 1.00 0.00 C ATOM 84 CG PRO A 6 -1.558 12.289 -0.591 1.00 0.00 C ATOM 85 CD PRO A 6 -3.004 11.981 -0.356 1.00 0.00 C ATOM 0 HA PRO A 6 -2.387 9.515 -2.020 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.015 10.931 -1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.993 11.407 -2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.023 12.387 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.444 13.234 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.375 12.447 0.557 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.632 12.336 -1.173 1.00 0.00 H new ATOM 93 N PRO A 7 -1.493 7.489 -0.917 1.00 0.00 N ATOM 94 CA PRO A 7 -0.829 6.243 -0.457 1.00 0.00 C ATOM 95 C PRO A 7 0.704 6.330 -0.404 1.00 0.00 C ATOM 96 O PRO A 7 1.314 7.019 -1.226 1.00 0.00 O ATOM 97 CB PRO A 7 -1.242 5.203 -1.500 1.00 0.00 C ATOM 98 CG PRO A 7 -2.204 5.854 -2.428 1.00 0.00 C ATOM 99 CD PRO A 7 -2.610 7.161 -1.813 1.00 0.00 C ATOM 0 HA PRO A 7 -1.129 6.012 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.370 4.840 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.700 4.339 -1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.746 6.015 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.075 5.218 -2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.755 7.931 -2.570 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.549 7.071 -1.266 1.00 0.00 H new ATOM 107 N TYR A 8 1.319 5.620 0.566 1.00 0.00 N ATOM 108 CA TYR A 8 2.774 5.599 0.736 1.00 0.00 C ATOM 109 C TYR A 8 3.459 4.890 -0.446 1.00 0.00 C ATOM 110 O TYR A 8 2.931 3.904 -0.967 1.00 0.00 O ATOM 111 CB TYR A 8 3.104 4.905 2.068 1.00 0.00 C ATOM 112 CG TYR A 8 2.484 3.536 2.202 1.00 0.00 C ATOM 113 CD1 TYR A 8 1.195 3.379 2.712 1.00 0.00 C ATOM 114 CD2 TYR A 8 3.179 2.410 1.795 1.00 0.00 C ATOM 115 CE1 TYR A 8 0.630 2.124 2.816 1.00 0.00 C ATOM 116 CE2 TYR A 8 2.617 1.159 1.890 1.00 0.00 C ATOM 117 CZ TYR A 8 1.350 1.020 2.401 1.00 0.00 C ATOM 118 OH TYR A 8 0.791 -0.224 2.475 1.00 0.00 O ATOM 0 H TYR A 8 0.817 5.050 1.247 1.00 0.00 H new ATOM 0 HA TYR A 8 3.154 6.621 0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.186 4.816 2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.761 5.533 2.891 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.635 4.247 3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.177 2.516 1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.365 2.006 3.218 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.169 0.290 1.564 1.00 0.00 H new ATOM 0 HH TYR A 8 1.438 -0.851 2.860 1.00 0.00 H new ATOM 128 N THR A 9 4.616 5.409 -0.869 1.00 0.00 N ATOM 129 CA THR A 9 5.357 4.835 -2.005 1.00 0.00 C ATOM 130 C THR A 9 6.344 3.748 -1.588 1.00 0.00 C ATOM 131 O THR A 9 6.701 2.899 -2.408 1.00 0.00 O ATOM 132 CB THR A 9 6.096 5.929 -2.777 1.00 0.00 C ATOM 133 OG1 THR A 9 6.798 6.791 -1.898 1.00 0.00 O ATOM 134 CG2 THR A 9 5.180 6.774 -3.632 1.00 0.00 C ATOM 0 H THR A 9 5.062 6.223 -0.446 1.00 0.00 H new ATOM 0 HA THR A 9 4.611 4.367 -2.647 1.00 0.00 H new ATOM 0 HB THR A 9 6.790 5.401 -3.431 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.263 7.480 -2.417 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.765 7.531 -4.154 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.675 6.140 -4.361 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.438 7.261 -2.999 1.00 0.00 H new ATOM 142 N GLY A 10 6.788 3.780 -0.329 1.00 0.00 N ATOM 143 CA GLY A 10 7.737 2.792 0.156 1.00 0.00 C ATOM 144 C GLY A 10 9.150 3.351 0.229 1.00 0.00 C ATOM 145 O GLY A 10 9.916 3.199 -0.728 1.00 0.00 O ATOM 0 H GLY A 10 6.505 4.475 0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.431 2.449 1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.724 1.923 -0.501 1.00 0.00 H new ATOM 149 N PRO A 11 9.531 4.025 1.353 1.00 0.00 N ATOM 150 CA PRO A 11 10.872 4.627 1.527 1.00 0.00 C ATOM 151 C PRO A 11 11.984 3.591 1.785 1.00 0.00 C ATOM 152 O PRO A 11 12.877 3.816 2.614 1.00 0.00 O ATOM 153 CB PRO A 11 10.690 5.541 2.758 1.00 0.00 C ATOM 154 CG PRO A 11 9.222 5.596 3.013 1.00 0.00 C ATOM 155 CD PRO A 11 8.689 4.285 2.535 1.00 0.00 C ATOM 0 HA PRO A 11 11.194 5.146 0.624 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.222 5.143 3.622 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.091 6.537 2.568 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.012 5.743 4.072 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.761 6.426 2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.791 3.504 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.631 4.344 2.278 1.00 0.00 H new ATOM 163 N CYS A 12 11.926 2.455 1.074 1.00 0.00 N ATOM 164 CA CYS A 12 12.923 1.395 1.235 1.00 0.00 C ATOM 165 C CYS A 12 13.429 0.852 -0.110 1.00 0.00 C ATOM 166 O CYS A 12 14.645 0.772 -0.316 1.00 0.00 O ATOM 167 CB CYS A 12 12.359 0.259 2.098 1.00 0.00 C ATOM 168 SG CYS A 12 12.116 0.696 3.857 1.00 0.00 S ATOM 0 H CYS A 12 11.201 2.251 0.386 1.00 0.00 H new ATOM 0 HA CYS A 12 13.782 1.837 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.404 -0.059 1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.033 -0.595 2.038 1.00 0.00 H new ATOM 173 N ARG A 13 12.511 0.473 -1.021 1.00 0.00 N ATOM 174 CA ARG A 13 12.903 -0.063 -2.328 1.00 0.00 C ATOM 175 C ARG A 13 12.175 0.650 -3.491 1.00 0.00 C ATOM 176 O ARG A 13 11.796 1.817 -3.365 1.00 0.00 O ATOM 177 CB ARG A 13 12.730 -1.607 -2.370 1.00 0.00 C ATOM 178 CG ARG A 13 11.297 -2.120 -2.233 1.00 0.00 C ATOM 179 CD ARG A 13 11.258 -3.635 -2.106 1.00 0.00 C ATOM 180 NE ARG A 13 9.894 -4.151 -1.916 1.00 0.00 N ATOM 181 CZ ARG A 13 9.597 -5.437 -1.679 1.00 0.00 C ATOM 182 NH1 ARG A 13 10.552 -6.361 -1.597 1.00 0.00 N ATOM 183 NH2 ARG A 13 8.331 -5.800 -1.521 1.00 0.00 N ATOM 0 H ARG A 13 11.503 0.529 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 13 13.964 0.145 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 13 13.139 -1.974 -3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.330 -2.043 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.830 -1.668 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.714 -1.811 -3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.690 -4.082 -3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.879 -3.942 -1.264 1.00 0.00 H new ATOM 0 HE ARG A 13 9.122 -3.486 -1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.530 -6.096 -1.715 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.306 -7.334 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.589 -5.102 -1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.099 -6.777 -1.341 1.00 0.00 H new ATOM 197 N ALA A 14 12.016 -0.060 -4.630 1.00 0.00 N ATOM 198 CA ALA A 14 11.376 0.476 -5.838 1.00 0.00 C ATOM 199 C ALA A 14 9.881 0.820 -5.636 1.00 0.00 C ATOM 200 O ALA A 14 9.546 1.601 -4.741 1.00 0.00 O ATOM 201 CB ALA A 14 11.582 -0.501 -6.994 1.00 0.00 C ATOM 0 H ALA A 14 12.332 -1.025 -4.731 1.00 0.00 H new ATOM 0 HA ALA A 14 11.856 1.425 -6.076 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.108 -0.106 -7.893 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.649 -0.632 -7.174 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.136 -1.463 -6.741 1.00 0.00 H new ATOM 207 N ALA A 15 8.993 0.245 -6.477 1.00 0.00 N ATOM 208 CA ALA A 15 7.557 0.497 -6.404 1.00 0.00 C ATOM 209 C ALA A 15 6.763 -0.726 -6.850 1.00 0.00 C ATOM 210 O ALA A 15 7.003 -1.276 -7.929 1.00 0.00 O ATOM 211 CB ALA A 15 7.171 1.710 -7.245 1.00 0.00 C ATOM 0 H ALA A 15 9.261 -0.402 -7.218 1.00 0.00 H new ATOM 0 HA ALA A 15 7.312 0.706 -5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.096 1.875 -7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.699 2.590 -6.878 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.442 1.532 -8.286 1.00 0.00 H new ATOM 217 N ILE A 16 5.829 -1.142 -5.997 1.00 0.00 N ATOM 218 CA ILE A 16 4.978 -2.308 -6.252 1.00 0.00 C ATOM 219 C ILE A 16 3.499 -1.885 -6.125 1.00 0.00 C ATOM 220 O ILE A 16 3.195 -0.916 -5.419 1.00 0.00 O ATOM 221 CB ILE A 16 5.350 -3.454 -5.254 1.00 0.00 C ATOM 222 CG1 ILE A 16 6.861 -3.738 -5.311 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.572 -4.742 -5.518 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.497 -3.913 -3.949 1.00 0.00 C ATOM 0 H ILE A 16 5.639 -0.681 -5.107 1.00 0.00 H new ATOM 0 HA ILE A 16 5.136 -2.688 -7.261 1.00 0.00 H new ATOM 0 HB ILE A 16 5.074 -3.107 -4.258 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.031 -4.639 -5.900 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.357 -2.919 -5.832 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.871 -5.502 -4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.504 -4.548 -5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.786 -5.096 -6.527 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.562 -4.110 -4.068 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.359 -3.004 -3.364 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.028 -4.751 -3.433 1.00 0.00 H new ATOM 236 N ILE A 17 2.594 -2.586 -6.836 1.00 0.00 N ATOM 237 CA ILE A 17 1.156 -2.246 -6.837 1.00 0.00 C ATOM 238 C ILE A 17 0.238 -3.388 -6.371 1.00 0.00 C ATOM 239 O ILE A 17 0.587 -4.570 -6.377 1.00 0.00 O ATOM 240 CB ILE A 17 0.750 -1.788 -8.280 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.598 -1.055 -8.332 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.745 -2.946 -9.284 1.00 0.00 C ATOM 243 CD1 ILE A 17 -0.474 0.435 -8.147 1.00 0.00 C ATOM 0 H ILE A 17 2.832 -3.390 -7.416 1.00 0.00 H new ATOM 0 HA ILE A 17 1.018 -1.445 -6.111 1.00 0.00 H new ATOM 0 HB ILE A 17 1.525 -1.078 -8.568 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.076 -1.256 -9.290 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.252 -1.457 -7.558 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.457 -2.574 -10.267 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.742 -3.384 -9.339 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.033 -3.705 -8.960 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.463 0.891 -8.195 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.024 0.645 -7.177 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.155 0.848 -8.936 1.00 0.00 H new ATOM 255 N ARG A 18 -0.964 -2.940 -6.013 1.00 0.00 N ATOM 256 CA ARG A 18 -2.104 -3.756 -5.556 1.00 0.00 C ATOM 257 C ARG A 18 -3.245 -2.788 -5.189 1.00 0.00 C ATOM 258 O ARG A 18 -3.327 -1.725 -5.799 1.00 0.00 O ATOM 259 CB ARG A 18 -1.755 -4.703 -4.386 1.00 0.00 C ATOM 260 CG ARG A 18 -2.591 -5.983 -4.331 1.00 0.00 C ATOM 261 CD ARG A 18 -2.153 -7.016 -5.369 1.00 0.00 C ATOM 262 NE ARG A 18 -0.813 -7.558 -5.092 1.00 0.00 N ATOM 263 CZ ARG A 18 -0.190 -8.478 -5.844 1.00 0.00 C ATOM 264 NH1 ARG A 18 -0.766 -8.980 -6.935 1.00 0.00 N ATOM 265 NH2 ARG A 18 1.020 -8.894 -5.499 1.00 0.00 N ATOM 0 H ARG A 18 -1.188 -1.945 -6.033 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.408 -4.424 -6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.702 -4.975 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.881 -4.162 -3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.515 -6.419 -3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.640 -5.735 -4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.875 -7.833 -5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.159 -6.558 -6.358 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.322 -7.209 -4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.696 -8.666 -7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.277 -9.679 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.472 -8.515 -4.667 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.500 -9.593 -6.066 1.00 0.00 H new ATOM 279 N TYR A 19 -4.131 -3.136 -4.233 1.00 0.00 N ATOM 280 CA TYR A 19 -5.256 -2.253 -3.902 1.00 0.00 C ATOM 281 C TYR A 19 -5.057 -1.400 -2.654 1.00 0.00 C ATOM 282 O TYR A 19 -4.670 -1.898 -1.577 1.00 0.00 O ATOM 283 CB TYR A 19 -6.566 -3.073 -3.798 1.00 0.00 C ATOM 284 CG TYR A 19 -7.076 -3.680 -5.111 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.234 -3.898 -6.206 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.414 -4.036 -5.247 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.707 -4.446 -7.381 1.00 0.00 C ATOM 288 CE2 TYR A 19 -8.894 -4.587 -6.422 1.00 0.00 C ATOM 289 CZ TYR A 19 -8.038 -4.789 -7.484 1.00 0.00 C ATOM 290 OH TYR A 19 -8.514 -5.336 -8.654 1.00 0.00 O ATOM 0 H TYR A 19 -4.088 -4.000 -3.692 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.320 -1.541 -4.725 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.412 -3.880 -3.082 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.345 -2.429 -3.390 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.190 -3.632 -6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.091 -3.879 -4.420 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.039 -4.605 -8.214 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.936 -4.858 -6.507 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.472 -5.522 -8.562 1.00 0.00 H new ATOM 300 N PHE A 20 -5.382 -0.100 -2.850 1.00 0.00 N ATOM 301 CA PHE A 20 -5.336 0.940 -1.825 1.00 0.00 C ATOM 302 C PHE A 20 -6.752 1.524 -1.692 1.00 0.00 C ATOM 303 O PHE A 20 -7.621 1.185 -2.488 1.00 0.00 O ATOM 304 CB PHE A 20 -4.248 1.976 -2.214 1.00 0.00 C ATOM 305 CG PHE A 20 -4.642 3.352 -2.669 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.196 4.269 -1.801 1.00 0.00 C ATOM 307 CD2 PHE A 20 -4.433 3.714 -3.974 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.556 5.526 -2.243 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.778 4.965 -4.426 1.00 0.00 C ATOM 310 CZ PHE A 20 -5.347 5.872 -3.563 1.00 0.00 C ATOM 0 H PHE A 20 -5.691 0.252 -3.756 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.051 0.560 -0.844 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.593 2.096 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.649 1.532 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.350 4.001 -0.766 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.990 3.005 -4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -5.999 6.235 -1.560 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.603 5.235 -5.457 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.630 6.852 -3.917 1.00 0.00 H new ATOM 320 N TYR A 21 -6.996 2.367 -0.690 1.00 0.00 N ATOM 321 CA TYR A 21 -8.320 2.945 -0.505 1.00 0.00 C ATOM 322 C TYR A 21 -8.273 4.460 -0.751 1.00 0.00 C ATOM 323 O TYR A 21 -7.550 5.176 -0.060 1.00 0.00 O ATOM 324 CB TYR A 21 -8.819 2.645 0.912 1.00 0.00 C ATOM 325 CG TYR A 21 -10.331 2.569 1.044 1.00 0.00 C ATOM 326 CD1 TYR A 21 -11.022 1.437 0.633 1.00 0.00 C ATOM 327 CD2 TYR A 21 -11.063 3.616 1.591 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.394 1.348 0.758 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.438 3.533 1.722 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.097 2.398 1.304 1.00 0.00 C ATOM 331 OH TYR A 21 -14.464 2.308 1.436 1.00 0.00 O ATOM 0 H TYR A 21 -6.302 2.661 -0.003 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.011 2.502 -1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.390 1.699 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.446 3.416 1.586 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.475 0.609 0.207 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.551 4.508 1.919 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.913 0.460 0.429 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.992 4.355 2.150 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.781 3.008 2.045 1.00 0.00 H new ATOM 341 N ASN A 22 -9.031 4.938 -1.744 1.00 0.00 N ATOM 342 CA ASN A 22 -9.074 6.362 -2.078 1.00 0.00 C ATOM 343 C ASN A 22 -10.512 6.872 -1.856 1.00 0.00 C ATOM 344 O ASN A 22 -11.207 7.262 -2.800 1.00 0.00 O ATOM 345 CB ASN A 22 -8.603 6.576 -3.516 1.00 0.00 C ATOM 346 CG ASN A 22 -8.201 8.015 -3.804 1.00 0.00 C ATOM 347 OD1 ASN A 22 -8.822 8.611 -4.810 1.00 0.00 O flip ATOM 348 ND2 ASN A 22 -7.336 8.577 -3.133 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.625 4.354 -2.332 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.401 6.930 -1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.755 5.921 -3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.399 6.284 -4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.883 8.080 -2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.072 9.540 -3.344 1.00 0.00 H new ATOM 355 N ALA A 23 -10.955 6.779 -0.585 1.00 0.00 N ATOM 356 CA ALA A 23 -12.328 7.120 -0.120 1.00 0.00 C ATOM 357 C ALA A 23 -12.866 8.523 -0.494 1.00 0.00 C ATOM 358 O ALA A 23 -13.701 9.091 0.225 1.00 0.00 O ATOM 359 CB ALA A 23 -12.384 6.923 1.389 1.00 0.00 C ATOM 0 H ALA A 23 -10.354 6.456 0.173 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.992 6.444 -0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.383 7.168 1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.155 5.885 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.654 7.576 1.868 1.00 0.00 H new ATOM 365 N LYS A 24 -12.403 9.059 -1.611 1.00 0.00 N ATOM 366 CA LYS A 24 -12.830 10.366 -2.094 1.00 0.00 C ATOM 367 C LYS A 24 -13.228 10.364 -3.572 1.00 0.00 C ATOM 368 O LYS A 24 -14.280 10.900 -3.933 1.00 0.00 O ATOM 369 CB LYS A 24 -11.717 11.376 -1.851 1.00 0.00 C ATOM 370 CG LYS A 24 -12.079 12.458 -0.836 1.00 0.00 C ATOM 371 CD LYS A 24 -12.373 11.873 0.541 1.00 0.00 C ATOM 372 CE LYS A 24 -11.119 11.740 1.385 1.00 0.00 C ATOM 373 NZ LYS A 24 -11.439 11.320 2.775 1.00 0.00 N ATOM 0 H LYS A 24 -11.718 8.600 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.726 10.641 -1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.829 10.848 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.457 11.851 -2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -11.259 13.172 -0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.950 13.010 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.092 12.509 1.058 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.838 10.894 0.427 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.448 11.012 0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.590 12.693 1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.778 11.775 3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.412 11.604 3.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.352 10.287 2.854 1.00 0.00 H new ATOM 387 N ALA A 25 -12.373 9.779 -4.419 1.00 0.00 N ATOM 388 CA ALA A 25 -12.612 9.721 -5.870 1.00 0.00 C ATOM 389 C ALA A 25 -13.597 8.616 -6.241 1.00 0.00 C ATOM 390 O ALA A 25 -14.704 8.877 -6.723 1.00 0.00 O ATOM 391 CB ALA A 25 -11.289 9.512 -6.593 1.00 0.00 C ATOM 0 H ALA A 25 -11.503 9.336 -4.124 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.057 10.667 -6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.465 9.469 -7.668 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.617 10.340 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.837 8.577 -6.261 1.00 0.00 H new ATOM 397 N GLY A 26 -13.167 7.393 -5.987 1.00 0.00 N ATOM 398 CA GLY A 26 -13.957 6.204 -6.250 1.00 0.00 C ATOM 399 C GLY A 26 -13.652 5.141 -5.221 1.00 0.00 C ATOM 400 O GLY A 26 -14.023 3.974 -5.374 1.00 0.00 O ATOM 0 H GLY A 26 -12.249 7.196 -5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.019 6.450 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.740 5.827 -7.249 1.00 0.00 H new ATOM 404 N LEU A 27 -12.953 5.584 -4.159 1.00 0.00 N ATOM 405 CA LEU A 27 -12.529 4.755 -3.028 1.00 0.00 C ATOM 406 C LEU A 27 -11.447 3.747 -3.438 1.00 0.00 C ATOM 407 O LEU A 27 -10.371 4.181 -3.851 1.00 0.00 O ATOM 408 CB LEU A 27 -13.733 4.161 -2.281 1.00 0.00 C ATOM 409 CG LEU A 27 -14.635 5.232 -1.639 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.766 5.623 -2.582 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.186 4.749 -0.309 1.00 0.00 C ATOM 0 H LEU A 27 -12.662 6.557 -4.067 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.039 5.391 -2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.325 3.564 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.374 3.485 -1.505 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.027 6.117 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.390 6.380 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.348 6.024 -3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.371 4.745 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.820 5.523 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.773 3.844 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.361 4.533 0.370 1.00 0.00 H new ATOM 423 N CYS A 28 -11.696 2.432 -3.327 1.00 0.00 N ATOM 424 CA CYS A 28 -10.701 1.413 -3.679 1.00 0.00 C ATOM 425 C CYS A 28 -9.915 1.747 -4.950 1.00 0.00 C ATOM 426 O CYS A 28 -10.463 1.847 -6.053 1.00 0.00 O ATOM 427 CB CYS A 28 -11.363 0.060 -3.792 1.00 0.00 C ATOM 428 SG CYS A 28 -12.088 -0.542 -2.235 1.00 0.00 S ATOM 0 H CYS A 28 -12.582 2.051 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.969 1.392 -2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.146 0.112 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.628 -0.665 -4.143 1.00 0.00 H new ATOM 433 N GLN A 29 -8.627 1.963 -4.720 1.00 0.00 N ATOM 434 CA GLN A 29 -7.666 2.347 -5.740 1.00 0.00 C ATOM 435 C GLN A 29 -6.467 1.363 -5.777 1.00 0.00 C ATOM 436 O GLN A 29 -6.652 0.172 -5.507 1.00 0.00 O ATOM 437 CB GLN A 29 -7.276 3.813 -5.468 1.00 0.00 C ATOM 438 CG GLN A 29 -7.481 4.742 -6.653 1.00 0.00 C ATOM 439 CD GLN A 29 -6.427 4.584 -7.739 1.00 0.00 C ATOM 440 OE1 GLN A 29 -6.283 3.514 -8.333 1.00 0.00 O ATOM 441 NE2 GLN A 29 -5.683 5.654 -8.000 1.00 0.00 N ATOM 0 H GLN A 29 -8.212 1.873 -3.792 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.093 2.285 -6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.861 4.182 -4.626 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.228 3.849 -5.169 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.465 4.557 -7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.476 5.773 -6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.836 6.520 -7.484 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.959 5.609 -8.717 1.00 0.00 H new ATOM 450 N THR A 30 -5.260 1.841 -6.152 1.00 0.00 N ATOM 451 CA THR A 30 -4.053 0.967 -6.273 1.00 0.00 C ATOM 452 C THR A 30 -2.726 1.670 -5.913 1.00 0.00 C ATOM 453 O THR A 30 -2.597 2.882 -6.106 1.00 0.00 O ATOM 454 CB THR A 30 -3.934 0.429 -7.713 1.00 0.00 C ATOM 455 OG1 THR A 30 -4.016 1.486 -8.654 1.00 0.00 O ATOM 456 CG2 THR A 30 -4.984 -0.600 -8.082 1.00 0.00 C ATOM 0 H THR A 30 -5.087 2.821 -6.377 1.00 0.00 H new ATOM 0 HA THR A 30 -4.203 0.163 -5.552 1.00 0.00 H new ATOM 0 HB THR A 30 -2.960 -0.060 -7.744 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.857 1.972 -8.527 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.828 -0.926 -9.110 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.904 -1.457 -7.414 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.976 -0.158 -7.988 1.00 0.00 H new ATOM 464 N PHE A 31 -1.719 0.875 -5.419 1.00 0.00 N ATOM 465 CA PHE A 31 -0.350 1.408 -5.053 1.00 0.00 C ATOM 466 C PHE A 31 0.546 0.387 -4.288 1.00 0.00 C ATOM 467 O PHE A 31 1.731 0.647 -4.076 1.00 0.00 O ATOM 468 CB PHE A 31 -0.460 2.619 -4.061 1.00 0.00 C ATOM 469 CG PHE A 31 -0.548 2.163 -2.626 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.587 1.351 -2.216 1.00 0.00 C ATOM 471 CD2 PHE A 31 0.425 2.502 -1.713 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.667 0.885 -0.935 1.00 0.00 C ATOM 473 CE2 PHE A 31 0.347 2.050 -0.419 1.00 0.00 C ATOM 474 CZ PHE A 31 -0.703 1.236 -0.027 1.00 0.00 C ATOM 0 H PHE A 31 -1.824 -0.128 -5.265 1.00 0.00 H new ATOM 0 HA PHE A 31 0.087 1.666 -6.018 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.407 3.269 -4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.340 3.212 -4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.354 1.078 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.253 3.126 -2.016 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.485 0.244 -0.640 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.107 2.330 0.296 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.762 0.879 0.991 1.00 0.00 H new ATOM 484 N VAL A 32 -0.115 -0.638 -3.727 1.00 0.00 N ATOM 485 CA VAL A 32 0.452 -1.626 -2.757 1.00 0.00 C ATOM 486 C VAL A 32 1.544 -1.041 -1.842 1.00 0.00 C ATOM 487 O VAL A 32 1.275 -0.796 -0.664 1.00 0.00 O ATOM 488 CB VAL A 32 0.835 -3.053 -3.290 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.283 -3.214 -3.716 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.518 -4.098 -2.223 1.00 0.00 C ATOM 0 H VAL A 32 -1.097 -0.820 -3.935 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.431 -1.829 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 32 0.238 -3.193 -4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.448 -4.232 -4.068 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.506 -2.512 -4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.936 -3.014 -2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.784 -5.088 -2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.090 -3.882 -1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.547 -4.071 -1.992 1.00 0.00 H new ATOM 500 N TYR A 33 2.764 -0.871 -2.381 1.00 0.00 N ATOM 501 CA TYR A 33 3.921 -0.375 -1.618 1.00 0.00 C ATOM 502 C TYR A 33 5.243 -0.568 -2.370 1.00 0.00 C ATOM 503 O TYR A 33 5.327 -1.380 -3.290 1.00 0.00 O ATOM 504 CB TYR A 33 3.890 -1.096 -0.263 1.00 0.00 C ATOM 505 CG TYR A 33 4.965 -2.073 0.089 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.043 -3.289 -0.556 1.00 0.00 C ATOM 507 CD2 TYR A 33 5.825 -1.815 1.120 1.00 0.00 C ATOM 508 CE1 TYR A 33 5.980 -4.226 -0.182 1.00 0.00 C ATOM 509 CE2 TYR A 33 6.748 -2.743 1.513 1.00 0.00 C ATOM 510 CZ TYR A 33 6.831 -3.950 0.861 1.00 0.00 C ATOM 511 OH TYR A 33 7.760 -4.886 1.257 1.00 0.00 O ATOM 0 H TYR A 33 2.975 -1.074 -3.358 1.00 0.00 H new ATOM 0 HA TYR A 33 3.856 0.703 -1.472 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.882 -0.329 0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.939 -1.624 -0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.361 -3.509 -1.364 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.774 -0.865 1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.046 -5.169 -0.704 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.413 -2.528 2.337 1.00 0.00 H new ATOM 0 HH TYR A 33 8.282 -4.532 2.007 1.00 0.00 H new ATOM 521 N GLY A 34 6.267 0.186 -1.954 1.00 0.00 N ATOM 522 CA GLY A 34 7.573 0.094 -2.572 1.00 0.00 C ATOM 523 C GLY A 34 8.693 -0.029 -1.552 1.00 0.00 C ATOM 524 O GLY A 34 9.670 0.721 -1.608 1.00 0.00 O ATOM 0 H GLY A 34 6.206 0.862 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.596 -0.769 -3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.743 0.977 -3.188 1.00 0.00 H new ATOM 528 N GLY A 35 8.543 -0.985 -0.626 1.00 0.00 N ATOM 529 CA GLY A 35 9.547 -1.209 0.407 1.00 0.00 C ATOM 530 C GLY A 35 9.083 -0.769 1.778 1.00 0.00 C ATOM 531 O GLY A 35 8.104 -0.025 1.887 1.00 0.00 O ATOM 0 H GLY A 35 7.738 -1.610 -0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.801 -2.268 0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.458 -0.670 0.146 1.00 0.00 H new ATOM 535 N CYS A 36 9.793 -1.245 2.827 1.00 0.00 N ATOM 536 CA CYS A 36 9.492 -0.931 4.246 1.00 0.00 C ATOM 537 C CYS A 36 8.433 -1.897 4.816 1.00 0.00 C ATOM 538 O CYS A 36 8.129 -2.913 4.183 1.00 0.00 O ATOM 539 CB CYS A 36 9.083 0.549 4.409 1.00 0.00 C ATOM 540 SG CYS A 36 10.371 1.748 3.904 1.00 0.00 S ATOM 0 H CYS A 36 10.597 -1.862 2.713 1.00 0.00 H new ATOM 0 HA CYS A 36 10.401 -1.078 4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.183 0.732 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.825 0.729 5.452 1.00 0.00 H new ATOM 545 N ARG A 37 7.884 -1.597 6.021 1.00 0.00 N ATOM 546 CA ARG A 37 6.874 -2.460 6.672 1.00 0.00 C ATOM 547 C ARG A 37 5.508 -2.404 5.976 1.00 0.00 C ATOM 548 O ARG A 37 4.459 -2.598 6.604 1.00 0.00 O ATOM 549 CB ARG A 37 6.744 -2.135 8.180 1.00 0.00 C ATOM 550 CG ARG A 37 6.132 -0.768 8.495 1.00 0.00 C ATOM 551 CD ARG A 37 7.175 0.234 8.969 1.00 0.00 C ATOM 552 NE ARG A 37 8.183 0.530 7.945 1.00 0.00 N ATOM 553 CZ ARG A 37 9.234 1.345 8.135 1.00 0.00 C ATOM 554 NH1 ARG A 37 9.416 1.971 9.297 1.00 0.00 N ATOM 555 NH2 ARG A 37 10.107 1.538 7.157 1.00 0.00 N ATOM 0 H ARG A 37 8.126 -0.764 6.558 1.00 0.00 H new ATOM 0 HA ARG A 37 7.234 -3.484 6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.135 -2.907 8.652 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.733 -2.187 8.634 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.636 -0.380 7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.366 -0.883 9.262 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.678 1.159 9.261 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.670 -0.156 9.858 1.00 0.00 H new ATOM 0 HE ARG A 37 8.079 0.089 7.031 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.752 1.835 10.059 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.219 2.586 9.424 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.981 1.068 6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.905 2.157 7.301 1.00 0.00 H new ATOM 569 N ALA A 38 5.547 -2.152 4.659 1.00 0.00 N ATOM 570 CA ALA A 38 4.352 -2.067 3.805 1.00 0.00 C ATOM 571 C ALA A 38 3.280 -1.109 4.381 1.00 0.00 C ATOM 572 O ALA A 38 2.096 -1.247 4.079 1.00 0.00 O ATOM 573 CB ALA A 38 3.782 -3.467 3.581 1.00 0.00 C ATOM 0 H ALA A 38 6.418 -2.000 4.151 1.00 0.00 H new ATOM 0 HA ALA A 38 4.653 -1.644 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.897 -3.402 2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.531 -4.091 3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.511 -3.907 4.541 1.00 0.00 H new ATOM 579 N LYS A 39 3.730 -0.163 5.253 1.00 0.00 N ATOM 580 CA LYS A 39 2.893 0.832 5.958 1.00 0.00 C ATOM 581 C LYS A 39 1.493 0.283 6.317 1.00 0.00 C ATOM 582 O LYS A 39 0.489 1.005 6.316 1.00 0.00 O ATOM 583 CB LYS A 39 2.828 2.155 5.165 1.00 0.00 C ATOM 584 CG LYS A 39 2.389 3.381 5.973 1.00 0.00 C ATOM 585 CD LYS A 39 3.490 3.889 6.900 1.00 0.00 C ATOM 586 CE LYS A 39 3.033 5.105 7.692 1.00 0.00 C ATOM 587 NZ LYS A 39 4.101 5.609 8.599 1.00 0.00 N ATOM 0 H LYS A 39 4.719 -0.075 5.487 1.00 0.00 H new ATOM 0 HA LYS A 39 3.374 1.047 6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.812 2.354 4.740 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.140 2.025 4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.096 4.178 5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.508 3.128 6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.784 3.095 7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.372 4.146 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.738 5.897 7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.151 4.846 8.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.751 6.438 9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.365 4.862 9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.934 5.880 8.038 1.00 0.00 H new ATOM 601 N SER A 40 1.480 -1.018 6.672 1.00 0.00 N ATOM 602 CA SER A 40 0.277 -1.765 7.108 1.00 0.00 C ATOM 603 C SER A 40 -0.919 -1.806 6.106 1.00 0.00 C ATOM 604 O SER A 40 -1.992 -2.306 6.468 1.00 0.00 O ATOM 605 CB SER A 40 -0.170 -1.240 8.482 1.00 0.00 C ATOM 606 OG SER A 40 -0.778 0.039 8.388 1.00 0.00 O ATOM 0 H SER A 40 2.322 -1.593 6.664 1.00 0.00 H new ATOM 0 HA SER A 40 0.589 -2.808 7.162 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.872 -1.944 8.929 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.692 -1.184 9.147 1.00 0.00 H new ATOM 0 HG SER A 40 -0.671 0.386 7.478 1.00 0.00 H new ATOM 612 N ASN A 41 -0.742 -1.342 4.852 1.00 0.00 N ATOM 613 CA ASN A 41 -1.819 -1.404 3.852 1.00 0.00 C ATOM 614 C ASN A 41 -1.427 -2.430 2.796 1.00 0.00 C ATOM 615 O ASN A 41 -0.242 -2.509 2.457 1.00 0.00 O ATOM 616 CB ASN A 41 -2.019 -0.060 3.161 1.00 0.00 C ATOM 617 CG ASN A 41 -3.448 0.162 2.657 1.00 0.00 C ATOM 618 OD1 ASN A 41 -4.405 -0.024 3.408 1.00 0.00 O ATOM 619 ND2 ASN A 41 -3.596 0.617 1.410 1.00 0.00 N ATOM 0 H ASN A 41 0.126 -0.926 4.514 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.747 -1.675 4.356 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.759 0.739 3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.330 0.013 2.319 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.528 0.823 1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.777 0.758 0.818 1.00 0.00 H new ATOM 626 N ASN A 42 -2.387 -3.217 2.267 1.00 0.00 N ATOM 627 CA ASN A 42 -2.071 -4.229 1.246 1.00 0.00 C ATOM 628 C ASN A 42 -3.297 -5.108 0.999 1.00 0.00 C ATOM 629 O ASN A 42 -3.451 -6.166 1.626 1.00 0.00 O ATOM 630 CB ASN A 42 -0.851 -5.083 1.695 1.00 0.00 C ATOM 631 CG ASN A 42 -0.352 -6.075 0.655 1.00 0.00 C ATOM 632 OD1 ASN A 42 -1.100 -6.928 0.177 1.00 0.00 O ATOM 633 ND2 ASN A 42 0.928 -5.968 0.312 1.00 0.00 N ATOM 0 H ASN A 42 -3.372 -3.171 2.527 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.807 -3.732 0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.033 -4.413 1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.120 -5.630 2.599 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.328 -6.609 -0.374 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.510 -5.245 0.735 1.00 0.00 H new ATOM 640 N PHE A 43 -4.174 -4.673 0.084 1.00 0.00 N ATOM 641 CA PHE A 43 -5.366 -5.444 -0.220 1.00 0.00 C ATOM 642 C PHE A 43 -5.556 -5.619 -1.723 1.00 0.00 C ATOM 643 O PHE A 43 -4.805 -5.044 -2.508 1.00 0.00 O ATOM 644 CB PHE A 43 -6.613 -4.862 0.456 1.00 0.00 C ATOM 645 CG PHE A 43 -6.696 -3.374 0.567 1.00 0.00 C ATOM 646 CD1 PHE A 43 -7.291 -2.632 -0.432 1.00 0.00 C ATOM 647 CD2 PHE A 43 -6.210 -2.725 1.685 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.398 -1.265 -0.319 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.310 -1.355 1.800 1.00 0.00 C ATOM 650 CZ PHE A 43 -6.907 -0.625 0.799 1.00 0.00 C ATOM 0 H PHE A 43 -4.076 -3.806 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 43 -5.220 -6.439 0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.488 -5.210 -0.093 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.680 -5.280 1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.676 -3.128 -1.310 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.747 -3.296 2.476 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.867 -0.693 -1.106 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.920 -0.856 2.675 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.991 0.448 0.889 1.00 0.00 H new ATOM 660 N LYS A 44 -6.531 -6.464 -2.123 1.00 0.00 N ATOM 661 CA LYS A 44 -6.769 -6.745 -3.556 1.00 0.00 C ATOM 662 C LYS A 44 -8.249 -7.064 -3.887 1.00 0.00 C ATOM 663 O LYS A 44 -8.539 -7.590 -4.969 1.00 0.00 O ATOM 664 CB LYS A 44 -5.871 -7.910 -4.003 1.00 0.00 C ATOM 665 CG LYS A 44 -5.587 -7.957 -5.502 1.00 0.00 C ATOM 666 CD LYS A 44 -4.804 -9.204 -5.882 1.00 0.00 C ATOM 667 CE LYS A 44 -4.523 -9.251 -7.375 1.00 0.00 C ATOM 668 NZ LYS A 44 -3.757 -10.469 -7.757 1.00 0.00 N ATOM 0 H LYS A 44 -7.157 -6.956 -1.486 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.522 -5.835 -4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.923 -7.846 -3.469 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.341 -8.848 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.528 -7.935 -6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -5.025 -7.070 -5.795 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.863 -9.226 -5.333 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.365 -10.091 -5.588 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.465 -9.228 -7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.963 -8.363 -7.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.586 -10.464 -8.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.847 -10.479 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.303 -11.317 -7.502 1.00 0.00 H new ATOM 682 N SER A 45 -9.185 -6.741 -2.979 1.00 0.00 N ATOM 683 CA SER A 45 -10.625 -7.005 -3.223 1.00 0.00 C ATOM 684 C SER A 45 -11.525 -6.106 -2.365 1.00 0.00 C ATOM 685 O SER A 45 -11.030 -5.224 -1.671 1.00 0.00 O ATOM 686 CB SER A 45 -10.966 -8.488 -2.975 1.00 0.00 C ATOM 687 OG SER A 45 -10.245 -9.337 -3.852 1.00 0.00 O ATOM 0 H SER A 45 -8.982 -6.303 -2.081 1.00 0.00 H new ATOM 0 HA SER A 45 -10.817 -6.770 -4.270 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.735 -8.748 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.036 -8.645 -3.112 1.00 0.00 H new ATOM 0 HG SER A 45 -9.827 -8.800 -4.557 1.00 0.00 H new ATOM 693 N ALA A 46 -12.857 -6.338 -2.433 1.00 0.00 N ATOM 694 CA ALA A 46 -13.852 -5.554 -1.685 1.00 0.00 C ATOM 695 C ALA A 46 -13.779 -5.790 -0.175 1.00 0.00 C ATOM 696 O ALA A 46 -13.739 -4.836 0.607 1.00 0.00 O ATOM 697 CB ALA A 46 -15.254 -5.848 -2.207 1.00 0.00 C ATOM 0 H ALA A 46 -13.266 -7.074 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.618 -4.502 -1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.982 -5.262 -1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -15.312 -5.584 -3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.472 -6.909 -2.086 1.00 0.00 H new ATOM 703 N GLU A 47 -13.739 -7.066 0.216 1.00 0.00 N ATOM 704 CA GLU A 47 -13.645 -7.467 1.627 1.00 0.00 C ATOM 705 C GLU A 47 -12.268 -7.087 2.189 1.00 0.00 C ATOM 706 O GLU A 47 -12.124 -6.728 3.361 1.00 0.00 O ATOM 707 CB GLU A 47 -13.894 -8.973 1.759 1.00 0.00 C ATOM 708 CG GLU A 47 -14.178 -9.468 3.182 1.00 0.00 C ATOM 709 CD GLU A 47 -15.538 -9.036 3.713 1.00 0.00 C ATOM 710 OE1 GLU A 47 -15.768 -7.814 3.841 1.00 0.00 O ATOM 711 OE2 GLU A 47 -16.371 -9.922 3.999 1.00 0.00 O ATOM 0 H GLU A 47 -13.771 -7.852 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.406 -6.942 2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.738 -9.242 1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.023 -9.504 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.119 -10.556 3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.401 -9.096 3.850 1.00 0.00 H new ATOM 718 N ASP A 48 -11.287 -7.144 1.291 1.00 0.00 N ATOM 719 CA ASP A 48 -9.895 -6.797 1.551 1.00 0.00 C ATOM 720 C ASP A 48 -9.733 -5.299 1.811 1.00 0.00 C ATOM 721 O ASP A 48 -9.078 -4.858 2.754 1.00 0.00 O ATOM 722 CB ASP A 48 -9.107 -7.159 0.315 1.00 0.00 C ATOM 723 CG ASP A 48 -8.770 -8.638 0.224 1.00 0.00 C ATOM 724 OD1 ASP A 48 -8.036 -9.135 1.101 1.00 0.00 O ATOM 725 OD2 ASP A 48 -9.240 -9.300 -0.721 1.00 0.00 O ATOM 0 H ASP A 48 -11.447 -7.444 0.329 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.546 -7.333 2.434 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.677 -6.869 -0.568 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.182 -6.582 0.301 1.00 0.00 H new ATOM 730 N CYS A 49 -10.344 -4.550 0.911 1.00 0.00 N ATOM 731 CA CYS A 49 -10.356 -3.090 0.891 1.00 0.00 C ATOM 732 C CYS A 49 -11.151 -2.504 2.069 1.00 0.00 C ATOM 733 O CYS A 49 -10.755 -1.494 2.670 1.00 0.00 O ATOM 734 CB CYS A 49 -11.017 -2.705 -0.420 1.00 0.00 C ATOM 735 SG CYS A 49 -10.475 -1.130 -1.150 1.00 0.00 S ATOM 0 H CYS A 49 -10.870 -4.957 0.138 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.343 -2.698 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.836 -3.500 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.094 -2.658 -0.261 1.00 0.00 H new ATOM 740 N MET A 50 -12.279 -3.162 2.379 1.00 0.00 N ATOM 741 CA MET A 50 -13.180 -2.755 3.458 1.00 0.00 C ATOM 742 C MET A 50 -12.605 -3.057 4.844 1.00 0.00 C ATOM 743 O MET A 50 -12.671 -2.220 5.744 1.00 0.00 O ATOM 744 CB MET A 50 -14.519 -3.449 3.281 1.00 0.00 C ATOM 745 CG MET A 50 -15.424 -2.795 2.243 1.00 0.00 C ATOM 746 SD MET A 50 -17.012 -3.639 2.049 1.00 0.00 S ATOM 747 CE MET A 50 -17.861 -3.182 3.563 1.00 0.00 C ATOM 0 H MET A 50 -12.590 -3.997 1.882 1.00 0.00 H new ATOM 0 HA MET A 50 -13.307 -1.674 3.398 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.344 -4.486 2.994 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.037 -3.467 4.240 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.603 -1.758 2.528 1.00 0.00 H new ATOM 0 HG3 MET A 50 -14.910 -2.777 1.282 1.00 0.00 H new ATOM 0 HE1 MET A 50 -18.893 -3.529 3.520 1.00 0.00 H new ATOM 0 HE2 MET A 50 -17.359 -3.641 4.415 1.00 0.00 H new ATOM 0 HE3 MET A 50 -17.847 -2.098 3.675 1.00 0.00 H new ATOM 757 N ARG A 51 -12.034 -4.256 5.000 1.00 0.00 N ATOM 758 CA ARG A 51 -11.429 -4.694 6.267 1.00 0.00 C ATOM 759 C ARG A 51 -10.314 -3.740 6.735 1.00 0.00 C ATOM 760 O ARG A 51 -10.089 -3.570 7.938 1.00 0.00 O ATOM 761 CB ARG A 51 -10.855 -6.112 6.097 1.00 0.00 C ATOM 762 CG ARG A 51 -9.676 -6.188 5.135 1.00 0.00 C ATOM 763 CD ARG A 51 -9.249 -7.603 4.829 1.00 0.00 C ATOM 764 NE ARG A 51 -7.986 -7.620 4.083 1.00 0.00 N ATOM 765 CZ ARG A 51 -7.238 -8.713 3.872 1.00 0.00 C ATOM 766 NH1 ARG A 51 -7.603 -9.900 4.352 1.00 0.00 N ATOM 767 NH2 ARG A 51 -6.114 -8.612 3.175 1.00 0.00 N ATOM 0 H ARG A 51 -11.977 -4.950 4.255 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.210 -4.689 7.028 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.541 -6.486 7.072 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -11.645 -6.773 5.741 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.942 -5.686 4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -8.832 -5.645 5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.135 -8.161 5.758 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -10.025 -8.104 4.250 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.653 -6.737 3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.465 -9.989 4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.021 -10.720 4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.824 -7.707 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.540 -9.439 3.010 1.00 0.00 H new ATOM 781 N THR A 52 -9.606 -3.168 5.753 1.00 0.00 N ATOM 782 CA THR A 52 -8.484 -2.277 6.002 1.00 0.00 C ATOM 783 C THR A 52 -8.926 -0.819 6.261 1.00 0.00 C ATOM 784 O THR A 52 -8.554 -0.241 7.287 1.00 0.00 O ATOM 785 CB THR A 52 -7.487 -2.343 4.840 1.00 0.00 C ATOM 786 OG1 THR A 52 -7.323 -3.677 4.389 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.101 -1.825 5.187 1.00 0.00 C ATOM 0 H THR A 52 -9.802 -3.316 4.763 1.00 0.00 H new ATOM 0 HA THR A 52 -7.997 -2.621 6.914 1.00 0.00 H new ATOM 0 HB THR A 52 -7.920 -1.703 4.072 1.00 0.00 H new ATOM 0 HG1 THR A 52 -8.017 -3.887 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.454 -1.905 4.314 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.169 -0.781 5.494 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.685 -2.417 6.002 1.00 0.00 H new ATOM 795 N CYS A 53 -9.690 -0.223 5.324 1.00 0.00 N ATOM 796 CA CYS A 53 -10.134 1.176 5.472 1.00 0.00 C ATOM 797 C CYS A 53 -11.648 1.357 5.277 1.00 0.00 C ATOM 798 O CYS A 53 -12.167 2.465 5.464 1.00 0.00 O ATOM 799 CB CYS A 53 -9.388 2.072 4.477 1.00 0.00 C ATOM 800 SG CYS A 53 -7.578 2.125 4.706 1.00 0.00 S ATOM 0 H CYS A 53 -10.008 -0.681 4.470 1.00 0.00 H new ATOM 0 HA CYS A 53 -9.903 1.464 6.498 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.603 1.726 3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -9.780 3.086 4.557 1.00 0.00 H new ATOM 805 N GLY A 54 -12.351 0.281 4.908 1.00 0.00 N ATOM 806 CA GLY A 54 -13.795 0.359 4.696 1.00 0.00 C ATOM 807 C GLY A 54 -14.601 -0.029 5.923 1.00 0.00 C ATOM 808 O GLY A 54 -15.763 -0.431 5.810 1.00 0.00 O ATOM 0 H GLY A 54 -11.947 -0.643 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.058 1.375 4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.070 -0.293 3.867 1.00 0.00 H new