USER MOD reduce.3.24.130724 H: found=0, std=0, add=394, rem=0, adj=15 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= 0.309 K(o=0.85,f=-2.1) USER MOD Set 1.2: A 30 THR OG1 : rot -56:sc= 0.543 USER MOD Single : A 1 ASP N :NH3+ -143:sc= -6.4! (180deg=-7.49!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 57:sc= 0.0583 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 150:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc=-0.00564 F(o=-1.3!,f=-0.0056) USER MOD Single : A 24 LYS NZ :NH3+ -127:sc= -4.45! (180deg=-6.34!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.536 USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0582) USER MOD Single : A 40 SER OG : rot 180:sc= -0.029 USER MOD Single : A 41 ASN : amide:sc= -6.32! C(o=-6.3!,f=-9.2!) USER MOD Single : A 42 ASN :FLIP amide:sc= -3.08! C(o=-3.7!,f=-3.1!) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= -0.006 (180deg=-0.0362) USER MOD Single : A 45 SER OG : rot 180:sc= -0.131 USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 160:sc= 0.229 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.573 7.584 5.100 1.00 0.00 N ATOM 2 CA ASP A 1 -3.350 6.525 6.094 1.00 0.00 C ATOM 3 C ASP A 1 -4.565 5.606 6.172 1.00 0.00 C ATOM 4 O ASP A 1 -5.559 5.890 6.849 1.00 0.00 O ATOM 5 CB ASP A 1 -2.987 7.160 7.454 1.00 0.00 C ATOM 6 CG ASP A 1 -4.004 8.175 7.987 1.00 0.00 C ATOM 7 OD1 ASP A 1 -5.023 8.431 7.306 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.773 8.713 9.091 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.683 7.784 4.600 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.292 7.272 4.416 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.902 8.446 5.579 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.509 5.901 5.793 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.870 6.364 8.190 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.019 7.653 7.361 1.00 0.00 H new ATOM 15 N PHE A 2 -4.430 4.481 5.454 1.00 0.00 N ATOM 16 CA PHE A 2 -5.411 3.408 5.344 1.00 0.00 C ATOM 17 C PHE A 2 -6.853 3.912 5.214 1.00 0.00 C ATOM 18 O PHE A 2 -7.762 3.432 5.903 1.00 0.00 O ATOM 19 CB PHE A 2 -5.248 2.423 6.494 1.00 0.00 C ATOM 20 CG PHE A 2 -3.840 2.146 6.948 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.953 3.155 7.328 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.420 0.842 6.995 1.00 0.00 C ATOM 23 CE1 PHE A 2 -1.677 2.842 7.744 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.161 0.525 7.409 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.280 1.522 7.788 1.00 0.00 C ATOM 0 H PHE A 2 -3.588 4.292 4.909 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.210 2.884 4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.814 2.798 7.347 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.704 1.477 6.200 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.269 4.187 7.296 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.097 0.054 6.700 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.992 3.625 8.034 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.850 -0.509 7.441 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.284 1.267 8.118 1.00 0.00 H new ATOM 35 N CYS A 3 -7.050 4.890 4.307 1.00 0.00 N ATOM 36 CA CYS A 3 -8.373 5.474 4.053 1.00 0.00 C ATOM 37 C CYS A 3 -8.369 6.381 2.813 1.00 0.00 C ATOM 38 O CYS A 3 -9.243 6.243 1.955 1.00 0.00 O ATOM 39 CB CYS A 3 -8.879 6.227 5.292 1.00 0.00 C ATOM 40 SG CYS A 3 -10.607 5.875 5.780 1.00 0.00 S ATOM 0 H CYS A 3 -6.303 5.290 3.739 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.062 4.655 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.227 5.987 6.132 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.783 7.297 5.109 1.00 0.00 H new ATOM 45 N LEU A 4 -7.389 7.301 2.705 1.00 0.00 N ATOM 46 CA LEU A 4 -7.301 8.205 1.544 1.00 0.00 C ATOM 47 C LEU A 4 -5.856 8.534 1.176 1.00 0.00 C ATOM 48 O LEU A 4 -5.550 8.842 0.021 1.00 0.00 O ATOM 49 CB LEU A 4 -8.073 9.518 1.773 1.00 0.00 C ATOM 50 CG LEU A 4 -8.094 10.060 3.209 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.131 11.581 3.204 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.303 9.509 3.954 1.00 0.00 C ATOM 0 H LEU A 4 -6.655 7.436 3.401 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.760 7.664 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.644 10.283 1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.103 9.369 1.450 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.185 9.738 3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.146 11.948 4.230 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.247 11.965 2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.027 11.921 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.311 9.898 4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.216 9.813 3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.248 8.421 3.982 1.00 0.00 H new ATOM 64 N GLU A 5 -4.998 8.492 2.185 1.00 0.00 N ATOM 65 CA GLU A 5 -3.592 8.800 2.059 1.00 0.00 C ATOM 66 C GLU A 5 -2.641 7.587 2.315 1.00 0.00 C ATOM 67 O GLU A 5 -1.419 7.779 2.310 1.00 0.00 O ATOM 68 CB GLU A 5 -3.314 9.905 3.066 1.00 0.00 C ATOM 69 CG GLU A 5 -3.567 11.321 2.548 1.00 0.00 C ATOM 70 CD GLU A 5 -2.535 11.788 1.530 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.342 11.882 1.890 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.924 12.057 0.374 1.00 0.00 O ATOM 0 H GLU A 5 -5.272 8.236 3.133 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.387 9.096 1.030 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.934 9.739 3.947 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.275 9.831 3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.557 11.362 2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.573 12.012 3.391 1.00 0.00 H new ATOM 79 N PRO A 6 -3.149 6.318 2.561 1.00 0.00 N ATOM 80 CA PRO A 6 -2.288 5.134 2.835 1.00 0.00 C ATOM 81 C PRO A 6 -1.174 4.830 1.811 1.00 0.00 C ATOM 82 O PRO A 6 -0.105 4.369 2.222 1.00 0.00 O ATOM 83 CB PRO A 6 -3.258 3.951 2.839 1.00 0.00 C ATOM 84 CG PRO A 6 -4.536 4.467 2.285 1.00 0.00 C ATOM 85 CD PRO A 6 -4.571 5.919 2.628 1.00 0.00 C ATOM 0 HA PRO A 6 -1.749 5.327 3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.874 3.130 2.234 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.398 3.565 3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.583 4.319 1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.389 3.943 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.181 6.484 1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.990 6.088 3.620 1.00 0.00 H new ATOM 93 N PRO A 7 -1.388 5.022 0.468 1.00 0.00 N ATOM 94 CA PRO A 7 -0.362 4.689 -0.526 1.00 0.00 C ATOM 95 C PRO A 7 0.902 5.550 -0.435 1.00 0.00 C ATOM 96 O PRO A 7 1.026 6.603 -1.075 1.00 0.00 O ATOM 97 CB PRO A 7 -1.069 4.829 -1.877 1.00 0.00 C ATOM 98 CG PRO A 7 -2.281 5.648 -1.629 1.00 0.00 C ATOM 99 CD PRO A 7 -2.625 5.515 -0.176 1.00 0.00 C ATOM 0 HA PRO A 7 0.022 3.683 -0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.419 5.308 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.336 3.852 -2.280 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.098 6.691 -1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.108 5.307 -2.252 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.935 6.471 0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.451 4.819 -0.028 1.00 0.00 H new ATOM 107 N TYR A 8 1.842 5.052 0.373 1.00 0.00 N ATOM 108 CA TYR A 8 3.127 5.688 0.590 1.00 0.00 C ATOM 109 C TYR A 8 4.184 5.031 -0.305 1.00 0.00 C ATOM 110 O TYR A 8 4.686 3.942 0.001 1.00 0.00 O ATOM 111 CB TYR A 8 3.523 5.600 2.077 1.00 0.00 C ATOM 112 CG TYR A 8 2.879 6.657 2.959 1.00 0.00 C ATOM 113 CD1 TYR A 8 1.552 6.556 3.383 1.00 0.00 C ATOM 114 CD2 TYR A 8 3.608 7.769 3.366 1.00 0.00 C ATOM 115 CE1 TYR A 8 0.983 7.530 4.181 1.00 0.00 C ATOM 116 CE2 TYR A 8 3.042 8.745 4.165 1.00 0.00 C ATOM 117 CZ TYR A 8 1.730 8.621 4.569 1.00 0.00 C ATOM 118 OH TYR A 8 1.165 9.592 5.364 1.00 0.00 O ATOM 0 H TYR A 8 1.722 4.185 0.897 1.00 0.00 H new ATOM 0 HA TYR A 8 3.058 6.743 0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.253 4.614 2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.607 5.687 2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.961 5.703 3.082 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.636 7.872 3.052 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.045 7.436 4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.625 9.601 4.471 1.00 0.00 H new ATOM 0 HH TYR A 8 1.827 10.291 5.547 1.00 0.00 H new ATOM 128 N THR A 9 4.489 5.689 -1.429 1.00 0.00 N ATOM 129 CA THR A 9 5.456 5.169 -2.398 1.00 0.00 C ATOM 130 C THR A 9 6.609 6.154 -2.624 1.00 0.00 C ATOM 131 O THR A 9 6.788 6.700 -3.722 1.00 0.00 O ATOM 132 CB THR A 9 4.758 4.829 -3.727 1.00 0.00 C ATOM 133 OG1 THR A 9 4.004 5.932 -4.197 1.00 0.00 O ATOM 134 CG2 THR A 9 3.827 3.635 -3.640 1.00 0.00 C ATOM 0 H THR A 9 4.078 6.585 -1.689 1.00 0.00 H new ATOM 0 HA THR A 9 5.882 4.254 -1.987 1.00 0.00 H new ATOM 0 HB THR A 9 5.567 4.581 -4.415 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.589 6.712 -4.291 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.372 3.457 -4.614 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.393 2.754 -3.337 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.046 3.835 -2.906 1.00 0.00 H new ATOM 142 N GLY A 10 7.397 6.359 -1.567 1.00 0.00 N ATOM 143 CA GLY A 10 8.541 7.253 -1.636 1.00 0.00 C ATOM 144 C GLY A 10 9.847 6.506 -1.397 1.00 0.00 C ATOM 145 O GLY A 10 10.538 6.166 -2.362 1.00 0.00 O ATOM 0 H GLY A 10 7.260 5.917 -0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.570 7.735 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.432 8.044 -0.894 1.00 0.00 H new ATOM 149 N PRO A 11 10.217 6.223 -0.113 1.00 0.00 N ATOM 150 CA PRO A 11 11.456 5.499 0.233 1.00 0.00 C ATOM 151 C PRO A 11 11.332 3.983 0.021 1.00 0.00 C ATOM 152 O PRO A 11 10.249 3.482 -0.299 1.00 0.00 O ATOM 153 CB PRO A 11 11.648 5.806 1.733 1.00 0.00 C ATOM 154 CG PRO A 11 10.582 6.788 2.097 1.00 0.00 C ATOM 155 CD PRO A 11 9.475 6.581 1.110 1.00 0.00 C ATOM 0 HA PRO A 11 12.290 5.811 -0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.562 4.898 2.330 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.639 6.219 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.232 6.624 3.116 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.960 7.809 2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.794 5.788 1.421 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.876 7.481 0.975 1.00 0.00 H new ATOM 163 N CYS A 12 12.452 3.254 0.234 1.00 0.00 N ATOM 164 CA CYS A 12 12.517 1.779 0.110 1.00 0.00 C ATOM 165 C CYS A 12 12.212 1.259 -1.306 1.00 0.00 C ATOM 166 O CYS A 12 11.396 1.834 -2.027 1.00 0.00 O ATOM 167 CB CYS A 12 11.564 1.117 1.108 1.00 0.00 C ATOM 168 SG CYS A 12 12.144 1.076 2.836 1.00 0.00 S ATOM 0 H CYS A 12 13.342 3.676 0.499 1.00 0.00 H new ATOM 0 HA CYS A 12 13.550 1.510 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.609 1.642 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.376 0.094 0.781 1.00 0.00 H new ATOM 173 N ARG A 13 12.886 0.139 -1.656 1.00 0.00 N ATOM 174 CA ARG A 13 12.761 -0.585 -2.954 1.00 0.00 C ATOM 175 C ARG A 13 12.399 0.320 -4.165 1.00 0.00 C ATOM 176 O ARG A 13 12.768 1.498 -4.198 1.00 0.00 O ATOM 177 CB ARG A 13 11.749 -1.742 -2.812 1.00 0.00 C ATOM 178 CG ARG A 13 12.126 -2.975 -3.634 1.00 0.00 C ATOM 179 CD ARG A 13 10.907 -3.807 -4.033 1.00 0.00 C ATOM 180 NE ARG A 13 10.236 -4.473 -2.897 1.00 0.00 N ATOM 181 CZ ARG A 13 10.762 -5.478 -2.170 1.00 0.00 C ATOM 182 NH1 ARG A 13 11.986 -5.940 -2.419 1.00 0.00 N ATOM 183 NH2 ARG A 13 10.055 -6.018 -1.189 1.00 0.00 N ATOM 0 H ARG A 13 13.555 -0.304 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 13 13.753 -0.977 -3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.673 -2.023 -1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.763 -1.394 -3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.657 -2.660 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.813 -3.595 -3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.189 -3.161 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.217 -4.564 -4.753 1.00 0.00 H new ATOM 0 HE ARG A 13 9.303 -4.147 -2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.542 -5.532 -3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.368 -6.702 -1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.117 -5.673 -0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.449 -6.779 -0.636 1.00 0.00 H new ATOM 197 N ALA A 14 11.692 -0.260 -5.155 1.00 0.00 N ATOM 198 CA ALA A 14 11.289 0.450 -6.358 1.00 0.00 C ATOM 199 C ALA A 14 9.799 0.807 -6.333 1.00 0.00 C ATOM 200 O ALA A 14 9.436 1.917 -5.932 1.00 0.00 O ATOM 201 CB ALA A 14 11.657 -0.363 -7.599 1.00 0.00 C ATOM 0 H ALA A 14 11.390 -1.234 -5.131 1.00 0.00 H new ATOM 0 HA ALA A 14 11.834 1.393 -6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.350 0.179 -8.493 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.735 -0.522 -7.623 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.149 -1.327 -7.567 1.00 0.00 H new ATOM 207 N ALA A 15 8.939 -0.135 -6.763 1.00 0.00 N ATOM 208 CA ALA A 15 7.482 0.067 -6.799 1.00 0.00 C ATOM 209 C ALA A 15 6.741 -1.221 -7.154 1.00 0.00 C ATOM 210 O ALA A 15 6.990 -1.828 -8.200 1.00 0.00 O ATOM 211 CB ALA A 15 7.092 1.172 -7.784 1.00 0.00 C ATOM 0 H ALA A 15 9.235 -1.053 -7.094 1.00 0.00 H new ATOM 0 HA ALA A 15 7.187 0.372 -5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.009 1.294 -7.784 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.562 2.109 -7.485 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.427 0.902 -8.785 1.00 0.00 H new ATOM 217 N ILE A 16 5.821 -1.617 -6.270 1.00 0.00 N ATOM 218 CA ILE A 16 5.003 -2.818 -6.449 1.00 0.00 C ATOM 219 C ILE A 16 3.522 -2.404 -6.332 1.00 0.00 C ATOM 220 O ILE A 16 3.219 -1.435 -5.629 1.00 0.00 O ATOM 221 CB ILE A 16 5.377 -3.904 -5.391 1.00 0.00 C ATOM 222 CG1 ILE A 16 6.899 -4.095 -5.313 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.712 -5.248 -5.678 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.541 -3.323 -4.185 1.00 0.00 C ATOM 0 H ILE A 16 5.622 -1.111 -5.407 1.00 0.00 H new ATOM 0 HA ILE A 16 5.184 -3.258 -7.429 1.00 0.00 H new ATOM 0 HB ILE A 16 5.006 -3.540 -4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.119 -5.155 -5.190 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.346 -3.784 -6.257 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.004 -5.969 -4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.629 -5.127 -5.668 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.028 -5.609 -6.657 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.616 -3.502 -4.187 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.351 -2.258 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.120 -3.651 -3.234 1.00 0.00 H new ATOM 236 N ILE A 17 2.614 -3.100 -7.046 1.00 0.00 N ATOM 237 CA ILE A 17 1.179 -2.741 -7.050 1.00 0.00 C ATOM 238 C ILE A 17 0.221 -3.836 -6.542 1.00 0.00 C ATOM 239 O ILE A 17 0.495 -5.035 -6.577 1.00 0.00 O ATOM 240 CB ILE A 17 0.778 -2.312 -8.503 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.589 -1.618 -8.585 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.819 -3.482 -9.492 1.00 0.00 C ATOM 243 CD1 ILE A 17 -0.502 -0.119 -8.466 1.00 0.00 C ATOM 0 H ILE A 17 2.845 -3.908 -7.624 1.00 0.00 H new ATOM 0 HA ILE A 17 1.068 -1.925 -6.336 1.00 0.00 H new ATOM 0 HB ILE A 17 1.536 -1.582 -8.788 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.063 -1.874 -9.533 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.232 -2.002 -7.793 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.533 -3.131 -10.483 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.828 -3.891 -9.530 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.125 -4.257 -9.167 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.502 0.310 -8.532 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.057 0.145 -7.507 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.116 0.275 -9.273 1.00 0.00 H new ATOM 255 N ARG A 18 -0.934 -3.308 -6.127 1.00 0.00 N ATOM 256 CA ARG A 18 -2.123 -4.026 -5.621 1.00 0.00 C ATOM 257 C ARG A 18 -3.183 -2.968 -5.263 1.00 0.00 C ATOM 258 O ARG A 18 -3.262 -1.980 -5.976 1.00 0.00 O ATOM 259 CB ARG A 18 -1.838 -4.996 -4.459 1.00 0.00 C ATOM 260 CG ARG A 18 -1.566 -6.423 -4.913 1.00 0.00 C ATOM 261 CD ARG A 18 -1.244 -7.347 -3.743 1.00 0.00 C ATOM 262 NE ARG A 18 -2.400 -7.563 -2.861 1.00 0.00 N ATOM 263 CZ ARG A 18 -2.389 -8.331 -1.761 1.00 0.00 C ATOM 264 NH1 ARG A 18 -1.286 -8.973 -1.380 1.00 0.00 N ATOM 265 NH2 ARG A 18 -3.494 -8.453 -1.038 1.00 0.00 N ATOM 0 H ARG A 18 -1.080 -2.299 -6.133 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.490 -4.687 -6.406 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.979 -4.633 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.689 -4.996 -3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.436 -6.805 -5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.734 -6.426 -5.617 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.900 -8.307 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.424 -6.922 -3.164 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.274 -7.095 -3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.430 -8.885 -1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.297 -9.552 -0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.344 -7.965 -1.320 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.494 -9.035 -0.200 1.00 0.00 H new ATOM 279 N TYR A 19 -4.025 -3.158 -4.222 1.00 0.00 N ATOM 280 CA TYR A 19 -5.085 -2.182 -3.920 1.00 0.00 C ATOM 281 C TYR A 19 -4.886 -1.365 -2.644 1.00 0.00 C ATOM 282 O TYR A 19 -4.432 -1.878 -1.602 1.00 0.00 O ATOM 283 CB TYR A 19 -6.444 -2.911 -3.837 1.00 0.00 C ATOM 284 CG TYR A 19 -6.959 -3.585 -5.115 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.144 -3.807 -6.226 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.282 -4.013 -5.190 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.629 -4.425 -7.363 1.00 0.00 C ATOM 288 CE2 TYR A 19 -8.774 -4.634 -6.322 1.00 0.00 C ATOM 289 CZ TYR A 19 -7.944 -4.837 -7.406 1.00 0.00 C ATOM 290 OH TYR A 19 -8.432 -5.454 -8.534 1.00 0.00 O ATOM 0 H TYR A 19 -3.990 -3.960 -3.593 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.049 -1.463 -4.739 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.372 -3.672 -3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.194 -2.191 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.112 -3.489 -6.197 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.937 -3.856 -4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.982 -4.584 -8.213 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.803 -4.959 -6.358 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.376 -5.682 -8.400 1.00 0.00 H new ATOM 300 N PHE A 20 -5.301 -0.081 -2.768 1.00 0.00 N ATOM 301 CA PHE A 20 -5.279 0.907 -1.687 1.00 0.00 C ATOM 302 C PHE A 20 -6.689 1.525 -1.559 1.00 0.00 C ATOM 303 O PHE A 20 -7.556 1.209 -2.370 1.00 0.00 O ATOM 304 CB PHE A 20 -4.148 1.932 -1.954 1.00 0.00 C ATOM 305 CG PHE A 20 -4.430 3.228 -2.664 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.215 4.204 -2.085 1.00 0.00 C ATOM 307 CD2 PHE A 20 -3.833 3.486 -3.879 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.411 5.416 -2.708 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.026 4.694 -4.518 1.00 0.00 C ATOM 310 CZ PHE A 20 -4.817 5.665 -3.929 1.00 0.00 C ATOM 0 H PHE A 20 -5.666 0.294 -3.644 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.048 0.456 -0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.712 2.185 -0.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.377 1.415 -2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.682 4.015 -1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.207 2.734 -4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.028 6.170 -2.243 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.561 4.881 -5.475 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.969 6.614 -4.423 1.00 0.00 H new ATOM 320 N TYR A 21 -6.933 2.385 -0.560 1.00 0.00 N ATOM 321 CA TYR A 21 -8.252 3.003 -0.408 1.00 0.00 C ATOM 322 C TYR A 21 -8.187 4.495 -0.783 1.00 0.00 C ATOM 323 O TYR A 21 -7.601 5.302 -0.049 1.00 0.00 O ATOM 324 CB TYR A 21 -8.774 2.848 1.027 1.00 0.00 C ATOM 325 CG TYR A 21 -10.286 2.844 1.108 1.00 0.00 C ATOM 326 CD1 TYR A 21 -10.994 1.671 0.916 1.00 0.00 C ATOM 327 CD2 TYR A 21 -11.002 4.003 1.359 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.374 1.645 0.976 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.385 3.991 1.422 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.065 2.808 1.230 1.00 0.00 C ATOM 331 OH TYR A 21 -14.439 2.791 1.290 1.00 0.00 O ATOM 0 H TYR A 21 -6.247 2.663 0.141 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.942 2.493 -1.080 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.390 1.919 1.449 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.385 3.661 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.456 0.756 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.472 4.932 1.508 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.907 0.718 0.825 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.928 4.903 1.620 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.748 3.487 1.907 1.00 0.00 H new ATOM 341 N ASN A 22 -8.799 4.855 -1.921 1.00 0.00 N ATOM 342 CA ASN A 22 -8.826 6.246 -2.388 1.00 0.00 C ATOM 343 C ASN A 22 -10.230 6.818 -2.152 1.00 0.00 C ATOM 344 O ASN A 22 -10.985 7.060 -3.100 1.00 0.00 O ATOM 345 CB ASN A 22 -8.426 6.325 -3.866 1.00 0.00 C ATOM 346 CG ASN A 22 -8.175 7.746 -4.348 1.00 0.00 C ATOM 347 OD1 ASN A 22 -8.935 8.174 -5.348 1.00 0.00 O flip ATOM 348 ND2 ASN A 22 -7.308 8.447 -3.827 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.282 4.199 -2.535 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.104 6.841 -1.829 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.526 5.731 -4.023 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.213 5.877 -4.472 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.746 8.077 -3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.151 9.398 -4.162 1.00 0.00 H new ATOM 355 N ALA A 23 -10.584 6.971 -0.860 1.00 0.00 N ATOM 356 CA ALA A 23 -11.914 7.443 -0.407 1.00 0.00 C ATOM 357 C ALA A 23 -12.335 8.839 -0.920 1.00 0.00 C ATOM 358 O ALA A 23 -13.069 9.572 -0.245 1.00 0.00 O ATOM 359 CB ALA A 23 -11.956 7.399 1.117 1.00 0.00 C ATOM 0 H ALA A 23 -9.947 6.768 -0.089 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.644 6.764 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.930 7.744 1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.791 6.376 1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.177 8.045 1.521 1.00 0.00 H new ATOM 365 N LYS A 24 -11.887 9.169 -2.119 1.00 0.00 N ATOM 366 CA LYS A 24 -12.190 10.433 -2.770 1.00 0.00 C ATOM 367 C LYS A 24 -12.847 10.222 -4.140 1.00 0.00 C ATOM 368 O LYS A 24 -13.817 10.904 -4.482 1.00 0.00 O ATOM 369 CB LYS A 24 -10.896 11.228 -2.942 1.00 0.00 C ATOM 370 CG LYS A 24 -10.685 12.371 -1.948 1.00 0.00 C ATOM 371 CD LYS A 24 -10.242 11.884 -0.573 1.00 0.00 C ATOM 372 CE LYS A 24 -11.398 11.872 0.414 1.00 0.00 C ATOM 373 NZ LYS A 24 -10.978 11.390 1.758 1.00 0.00 N ATOM 0 H LYS A 24 -11.293 8.556 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.894 10.980 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.055 10.540 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.875 11.640 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.936 13.057 -2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.612 12.935 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.825 10.881 -0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.448 12.528 -0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.810 12.877 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.194 11.233 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.603 10.615 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.997 11.047 1.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.040 12.171 2.442 1.00 0.00 H new ATOM 387 N ALA A 25 -12.285 9.288 -4.922 1.00 0.00 N ATOM 388 CA ALA A 25 -12.769 8.981 -6.273 1.00 0.00 C ATOM 389 C ALA A 25 -13.761 7.822 -6.279 1.00 0.00 C ATOM 390 O ALA A 25 -14.962 8.016 -6.487 1.00 0.00 O ATOM 391 CB ALA A 25 -11.582 8.677 -7.178 1.00 0.00 C ATOM 0 H ALA A 25 -11.484 8.726 -4.635 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.303 9.854 -6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.939 8.449 -8.182 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.922 9.544 -7.216 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.034 7.821 -6.784 1.00 0.00 H new ATOM 397 N GLY A 26 -13.232 6.633 -6.042 1.00 0.00 N ATOM 398 CA GLY A 26 -14.028 5.419 -6.003 1.00 0.00 C ATOM 399 C GLY A 26 -13.820 4.684 -4.701 1.00 0.00 C ATOM 400 O GLY A 26 -14.413 3.630 -4.457 1.00 0.00 O ATOM 0 H GLY A 26 -12.238 6.483 -5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.083 5.666 -6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.756 4.773 -6.838 1.00 0.00 H new ATOM 404 N LEU A 27 -12.961 5.288 -3.860 1.00 0.00 N ATOM 405 CA LEU A 27 -12.596 4.795 -2.522 1.00 0.00 C ATOM 406 C LEU A 27 -11.630 3.608 -2.550 1.00 0.00 C ATOM 407 O LEU A 27 -10.965 3.340 -1.558 1.00 0.00 O ATOM 408 CB LEU A 27 -13.825 4.544 -1.641 1.00 0.00 C ATOM 409 CG LEU A 27 -14.604 5.823 -1.295 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.753 6.043 -2.270 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.116 5.766 0.137 1.00 0.00 C ATOM 0 H LEU A 27 -12.488 6.159 -4.101 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.036 5.603 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.492 3.849 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.507 4.061 -0.717 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.922 6.669 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.288 6.954 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.359 6.137 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.436 5.195 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.665 6.680 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.777 4.907 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.273 5.670 0.821 1.00 0.00 H new ATOM 423 N CYS A 28 -11.519 2.937 -3.692 1.00 0.00 N ATOM 424 CA CYS A 28 -10.604 1.828 -3.851 1.00 0.00 C ATOM 425 C CYS A 28 -9.674 2.102 -5.019 1.00 0.00 C ATOM 426 O CYS A 28 -10.120 2.442 -6.119 1.00 0.00 O ATOM 427 CB CYS A 28 -11.379 0.549 -4.056 1.00 0.00 C ATOM 428 SG CYS A 28 -12.163 -0.103 -2.545 1.00 0.00 S ATOM 0 H CYS A 28 -12.063 3.151 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.000 1.715 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.151 0.722 -4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.707 -0.209 -4.459 1.00 0.00 H new ATOM 433 N GLN A 29 -8.373 2.009 -4.742 1.00 0.00 N ATOM 434 CA GLN A 29 -7.342 2.302 -5.723 1.00 0.00 C ATOM 435 C GLN A 29 -6.241 1.220 -5.786 1.00 0.00 C ATOM 436 O GLN A 29 -6.524 0.038 -5.570 1.00 0.00 O ATOM 437 CB GLN A 29 -6.801 3.699 -5.427 1.00 0.00 C ATOM 438 CG GLN A 29 -6.883 4.669 -6.599 1.00 0.00 C ATOM 439 CD GLN A 29 -5.882 4.372 -7.706 1.00 0.00 C ATOM 440 OE1 GLN A 29 -5.910 3.302 -8.316 1.00 0.00 O ATOM 441 NE2 GLN A 29 -4.993 5.321 -7.969 1.00 0.00 N ATOM 0 H GLN A 29 -8.010 1.728 -3.831 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.774 2.286 -6.724 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.353 4.118 -4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.760 3.613 -5.115 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.890 4.640 -7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.718 5.682 -6.233 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.006 6.193 -7.439 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.297 5.179 -8.701 1.00 0.00 H new ATOM 450 N THR A 30 -5.001 1.624 -6.143 1.00 0.00 N ATOM 451 CA THR A 30 -3.867 0.678 -6.326 1.00 0.00 C ATOM 452 C THR A 30 -2.484 1.297 -6.043 1.00 0.00 C ATOM 453 O THR A 30 -2.306 2.507 -6.197 1.00 0.00 O ATOM 454 CB THR A 30 -3.858 0.157 -7.782 1.00 0.00 C ATOM 455 OG1 THR A 30 -3.943 1.233 -8.702 1.00 0.00 O ATOM 456 CG2 THR A 30 -4.973 -0.817 -8.111 1.00 0.00 C ATOM 0 H THR A 30 -4.756 2.600 -6.311 1.00 0.00 H new ATOM 0 HA THR A 30 -4.028 -0.121 -5.602 1.00 0.00 H new ATOM 0 HB THR A 30 -2.913 -0.378 -7.872 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.745 1.763 -8.513 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.888 -1.129 -9.152 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.897 -1.690 -7.463 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.937 -0.333 -7.955 1.00 0.00 H new ATOM 464 N PHE A 31 -1.490 0.422 -5.673 1.00 0.00 N ATOM 465 CA PHE A 31 -0.062 0.834 -5.398 1.00 0.00 C ATOM 466 C PHE A 31 0.716 -0.203 -4.551 1.00 0.00 C ATOM 467 O PHE A 31 1.912 -0.030 -4.319 1.00 0.00 O ATOM 468 CB PHE A 31 -0.007 2.148 -4.564 1.00 0.00 C ATOM 469 CG PHE A 31 -0.056 1.876 -3.073 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.179 1.303 -2.509 1.00 0.00 C ATOM 471 CD2 PHE A 31 1.038 2.130 -2.256 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.227 0.986 -1.175 1.00 0.00 C ATOM 473 CE2 PHE A 31 0.996 1.824 -0.907 1.00 0.00 C ATOM 474 CZ PHE A 31 -0.141 1.248 -0.364 1.00 0.00 C ATOM 0 H PHE A 31 -1.651 -0.579 -5.557 1.00 0.00 H new ATOM 0 HA PHE A 31 0.385 0.942 -6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.907 2.692 -4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.842 2.790 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.038 1.100 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.930 2.570 -2.677 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.114 0.532 -0.759 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.849 2.034 -0.278 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.178 1.005 0.688 1.00 0.00 H new ATOM 484 N VAL A 32 -0.033 -1.156 -3.978 1.00 0.00 N ATOM 485 CA VAL A 32 0.444 -2.155 -2.973 1.00 0.00 C ATOM 486 C VAL A 32 1.488 -1.583 -2.000 1.00 0.00 C ATOM 487 O VAL A 32 1.180 -1.371 -0.823 1.00 0.00 O ATOM 488 CB VAL A 32 0.878 -3.570 -3.515 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.339 -3.692 -3.909 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.561 -4.643 -2.483 1.00 0.00 C ATOM 0 H VAL A 32 -1.022 -1.268 -4.199 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.473 -2.361 -2.420 1.00 0.00 H new ATOM 0 HB VAL A 32 0.303 -3.705 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.536 -4.702 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.564 -2.976 -4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.968 -3.486 -3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.864 -5.617 -2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.102 -4.432 -1.560 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.510 -4.650 -2.282 1.00 0.00 H new ATOM 500 N TYR A 33 2.718 -1.384 -2.503 1.00 0.00 N ATOM 501 CA TYR A 33 3.852 -0.898 -1.707 1.00 0.00 C ATOM 502 C TYR A 33 5.170 -0.938 -2.494 1.00 0.00 C ATOM 503 O TYR A 33 5.223 -1.469 -3.605 1.00 0.00 O ATOM 504 CB TYR A 33 3.885 -1.754 -0.430 1.00 0.00 C ATOM 505 CG TYR A 33 5.037 -2.673 -0.204 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.102 -3.875 -0.866 1.00 0.00 C ATOM 507 CD2 TYR A 33 5.992 -2.377 0.721 1.00 0.00 C ATOM 508 CE1 TYR A 33 6.117 -4.767 -0.610 1.00 0.00 C ATOM 509 CE2 TYR A 33 6.998 -3.257 0.999 1.00 0.00 C ATOM 510 CZ TYR A 33 7.065 -4.456 0.334 1.00 0.00 C ATOM 511 OH TYR A 33 8.075 -5.344 0.617 1.00 0.00 O ATOM 0 H TYR A 33 2.952 -1.558 -3.480 1.00 0.00 H new ATOM 0 HA TYR A 33 3.728 0.154 -1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.833 -1.076 0.422 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.976 -2.356 -0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.346 -4.123 -1.597 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.953 -1.432 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.168 -5.703 -1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.741 -3.010 1.742 1.00 0.00 H new ATOM 0 HH TYR A 33 8.659 -4.966 1.307 1.00 0.00 H new ATOM 521 N GLY A 34 6.225 -0.378 -1.886 1.00 0.00 N ATOM 522 CA GLY A 34 7.539 -0.349 -2.492 1.00 0.00 C ATOM 523 C GLY A 34 8.638 -0.353 -1.447 1.00 0.00 C ATOM 524 O GLY A 34 9.261 0.680 -1.195 1.00 0.00 O ATOM 0 H GLY A 34 6.180 0.062 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.657 -1.212 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.633 0.540 -3.116 1.00 0.00 H new ATOM 528 N GLY A 35 8.856 -1.523 -0.827 1.00 0.00 N ATOM 529 CA GLY A 35 9.874 -1.665 0.214 1.00 0.00 C ATOM 530 C GLY A 35 9.373 -1.206 1.577 1.00 0.00 C ATOM 531 O GLY A 35 8.229 -0.755 1.691 1.00 0.00 O ATOM 0 H GLY A 35 8.341 -2.379 -1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.185 -2.708 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.755 -1.086 -0.061 1.00 0.00 H new ATOM 535 N CYS A 36 10.231 -1.313 2.617 1.00 0.00 N ATOM 536 CA CYS A 36 9.880 -0.905 4.002 1.00 0.00 C ATOM 537 C CYS A 36 8.878 -1.913 4.623 1.00 0.00 C ATOM 538 O CYS A 36 8.741 -3.027 4.106 1.00 0.00 O ATOM 539 CB CYS A 36 9.332 0.543 4.022 1.00 0.00 C ATOM 540 SG CYS A 36 10.599 1.864 3.903 1.00 0.00 S ATOM 0 H CYS A 36 11.178 -1.681 2.525 1.00 0.00 H new ATOM 0 HA CYS A 36 10.782 -0.918 4.614 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.631 0.660 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.766 0.687 4.943 1.00 0.00 H new ATOM 545 N ARG A 37 8.182 -1.539 5.725 1.00 0.00 N ATOM 546 CA ARG A 37 7.213 -2.442 6.379 1.00 0.00 C ATOM 547 C ARG A 37 5.874 -2.501 5.629 1.00 0.00 C ATOM 548 O ARG A 37 4.809 -2.703 6.227 1.00 0.00 O ATOM 549 CB ARG A 37 7.005 -2.073 7.868 1.00 0.00 C ATOM 550 CG ARG A 37 6.274 -0.750 8.108 1.00 0.00 C ATOM 551 CD ARG A 37 7.214 0.348 8.580 1.00 0.00 C ATOM 552 NE ARG A 37 8.237 0.680 7.584 1.00 0.00 N ATOM 553 CZ ARG A 37 9.221 1.570 7.780 1.00 0.00 C ATOM 554 NH1 ARG A 37 9.317 2.246 8.925 1.00 0.00 N ATOM 555 NH2 ARG A 37 10.114 1.787 6.829 1.00 0.00 N ATOM 0 H ARG A 37 8.275 -0.627 6.173 1.00 0.00 H new ATOM 0 HA ARG A 37 7.645 -3.442 6.341 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.445 -2.874 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.979 -2.027 8.355 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.784 -0.435 7.187 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.490 -0.899 8.851 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.635 1.242 8.813 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.700 0.033 9.504 1.00 0.00 H new ATOM 0 HE ARG A 37 8.198 0.203 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.636 2.090 9.668 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.072 2.919 9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.054 1.278 5.947 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.863 2.464 6.977 1.00 0.00 H new ATOM 569 N ALA A 38 5.952 -2.334 4.298 1.00 0.00 N ATOM 570 CA ALA A 38 4.783 -2.364 3.397 1.00 0.00 C ATOM 571 C ALA A 38 3.671 -1.376 3.826 1.00 0.00 C ATOM 572 O ALA A 38 2.522 -1.484 3.382 1.00 0.00 O ATOM 573 CB ALA A 38 4.245 -3.791 3.292 1.00 0.00 C ATOM 0 H ALA A 38 6.834 -2.173 3.812 1.00 0.00 H new ATOM 0 HA ALA A 38 5.117 -2.034 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.382 -3.807 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.022 -4.444 2.895 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.946 -4.141 4.280 1.00 0.00 H new ATOM 579 N LYS A 39 4.040 -0.412 4.714 1.00 0.00 N ATOM 580 CA LYS A 39 3.141 0.618 5.272 1.00 0.00 C ATOM 581 C LYS A 39 1.794 0.022 5.738 1.00 0.00 C ATOM 582 O LYS A 39 0.772 0.715 5.790 1.00 0.00 O ATOM 583 CB LYS A 39 2.966 1.754 4.244 1.00 0.00 C ATOM 584 CG LYS A 39 2.360 3.055 4.785 1.00 0.00 C ATOM 585 CD LYS A 39 3.341 3.830 5.665 1.00 0.00 C ATOM 586 CE LYS A 39 2.715 5.093 6.247 1.00 0.00 C ATOM 587 NZ LYS A 39 1.639 4.790 7.234 1.00 0.00 N ATOM 0 H LYS A 39 4.995 -0.334 5.065 1.00 0.00 H new ATOM 0 HA LYS A 39 3.596 1.037 6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.941 1.981 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.335 1.391 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.050 3.683 3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.464 2.824 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.684 3.189 6.477 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.220 4.099 5.078 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.489 5.690 6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.303 5.697 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.326 5.672 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.834 4.348 6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.005 4.139 7.958 1.00 0.00 H new ATOM 601 N SER A 40 1.827 -1.286 6.084 1.00 0.00 N ATOM 602 CA SER A 40 0.651 -2.059 6.555 1.00 0.00 C ATOM 603 C SER A 40 -0.482 -2.126 5.499 1.00 0.00 C ATOM 604 O SER A 40 -0.890 -3.230 5.126 1.00 0.00 O ATOM 605 CB SER A 40 0.147 -1.542 7.910 1.00 0.00 C ATOM 606 OG SER A 40 -0.898 -2.353 8.423 1.00 0.00 O ATOM 0 H SER A 40 2.681 -1.842 6.044 1.00 0.00 H new ATOM 0 HA SER A 40 0.987 -3.086 6.701 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.973 -1.519 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.208 -0.517 7.800 1.00 0.00 H new ATOM 0 HG SER A 40 -1.194 -1.997 9.287 1.00 0.00 H new ATOM 612 N ASN A 41 -0.966 -0.960 4.983 1.00 0.00 N ATOM 613 CA ASN A 41 -2.010 -0.932 3.938 1.00 0.00 C ATOM 614 C ASN A 41 -1.451 -1.640 2.702 1.00 0.00 C ATOM 615 O ASN A 41 -0.478 -1.174 2.098 1.00 0.00 O ATOM 616 CB ASN A 41 -2.423 0.515 3.596 1.00 0.00 C ATOM 617 CG ASN A 41 -3.674 0.595 2.722 1.00 0.00 C ATOM 618 OD1 ASN A 41 -4.746 0.150 3.119 1.00 0.00 O ATOM 619 ND2 ASN A 41 -3.536 1.168 1.523 1.00 0.00 N ATOM 0 H ASN A 41 -0.647 -0.037 5.277 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.905 -1.440 4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.599 1.064 4.521 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.598 1.010 3.084 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.340 1.248 0.900 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.627 1.526 1.230 1.00 0.00 H new ATOM 626 N ASN A 42 -2.021 -2.806 2.384 1.00 0.00 N ATOM 627 CA ASN A 42 -1.542 -3.635 1.286 1.00 0.00 C ATOM 628 C ASN A 42 -2.576 -4.728 1.041 1.00 0.00 C ATOM 629 O ASN A 42 -2.528 -5.791 1.675 1.00 0.00 O ATOM 630 CB ASN A 42 -0.148 -4.204 1.697 1.00 0.00 C ATOM 631 CG ASN A 42 0.424 -5.289 0.793 1.00 0.00 C ATOM 632 OD1 ASN A 42 1.670 -5.103 0.375 1.00 0.00 O flip ATOM 633 ND2 ASN A 42 -0.229 -6.292 0.501 1.00 0.00 N flip ATOM 0 H ASN A 42 -2.822 -3.196 2.880 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.418 -3.079 0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.563 -3.378 1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.225 -4.604 2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.184 -6.396 0.843 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.186 -7.018 -0.083 1.00 0.00 H new ATOM 640 N PHE A 43 -3.538 -4.457 0.150 1.00 0.00 N ATOM 641 CA PHE A 43 -4.583 -5.424 -0.120 1.00 0.00 C ATOM 642 C PHE A 43 -4.868 -5.556 -1.614 1.00 0.00 C ATOM 643 O PHE A 43 -4.062 -5.114 -2.427 1.00 0.00 O ATOM 644 CB PHE A 43 -5.846 -5.093 0.695 1.00 0.00 C ATOM 645 CG PHE A 43 -6.360 -3.675 0.597 1.00 0.00 C ATOM 646 CD1 PHE A 43 -7.018 -3.231 -0.539 1.00 0.00 C ATOM 647 CD2 PHE A 43 -6.194 -2.796 1.655 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.498 -1.938 -0.619 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.671 -1.502 1.580 1.00 0.00 C ATOM 650 CZ PHE A 43 -7.324 -1.072 0.442 1.00 0.00 C ATOM 0 H PHE A 43 -3.606 -3.590 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.231 -6.404 0.203 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.642 -5.767 0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.642 -5.310 1.743 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.157 -3.904 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.686 -3.126 2.549 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.009 -1.605 -1.510 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.533 -0.827 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.698 -0.061 0.382 1.00 0.00 H new ATOM 660 N LYS A 44 -6.002 -6.194 -1.979 1.00 0.00 N ATOM 661 CA LYS A 44 -6.353 -6.394 -3.403 1.00 0.00 C ATOM 662 C LYS A 44 -7.806 -6.885 -3.600 1.00 0.00 C ATOM 663 O LYS A 44 -8.082 -7.662 -4.525 1.00 0.00 O ATOM 664 CB LYS A 44 -5.368 -7.380 -4.060 1.00 0.00 C ATOM 665 CG LYS A 44 -5.244 -7.233 -5.574 1.00 0.00 C ATOM 666 CD LYS A 44 -4.276 -8.255 -6.156 1.00 0.00 C ATOM 667 CE LYS A 44 -4.144 -8.118 -7.668 1.00 0.00 C ATOM 668 NZ LYS A 44 -3.472 -6.848 -8.068 1.00 0.00 N ATOM 0 H LYS A 44 -6.681 -6.574 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.278 -5.420 -3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.384 -7.244 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.684 -8.398 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.224 -7.356 -6.034 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.902 -6.227 -5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.297 -8.131 -5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.619 -9.260 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.578 -8.964 -8.059 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.134 -8.160 -8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.330 -6.840 -9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.066 -6.040 -7.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.551 -6.778 -7.591 1.00 0.00 H new ATOM 682 N SER A 45 -8.742 -6.426 -2.750 1.00 0.00 N ATOM 683 CA SER A 45 -10.157 -6.829 -2.874 1.00 0.00 C ATOM 684 C SER A 45 -11.105 -5.806 -2.236 1.00 0.00 C ATOM 685 O SER A 45 -10.663 -4.876 -1.558 1.00 0.00 O ATOM 686 CB SER A 45 -10.387 -8.213 -2.243 1.00 0.00 C ATOM 687 OG SER A 45 -9.594 -9.205 -2.872 1.00 0.00 O ATOM 0 H SER A 45 -8.550 -5.785 -1.980 1.00 0.00 H new ATOM 0 HA SER A 45 -10.380 -6.876 -3.940 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.149 -8.174 -1.180 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.440 -8.481 -2.324 1.00 0.00 H new ATOM 0 HG SER A 45 -9.760 -10.073 -2.449 1.00 0.00 H new ATOM 693 N ALA A 46 -12.425 -6.001 -2.465 1.00 0.00 N ATOM 694 CA ALA A 46 -13.470 -5.121 -1.928 1.00 0.00 C ATOM 695 C ALA A 46 -13.616 -5.276 -0.413 1.00 0.00 C ATOM 696 O ALA A 46 -13.671 -4.281 0.320 1.00 0.00 O ATOM 697 CB ALA A 46 -14.797 -5.387 -2.628 1.00 0.00 C ATOM 0 H ALA A 46 -12.787 -6.772 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.171 -4.091 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.563 -4.727 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.689 -5.200 -3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.090 -6.425 -2.470 1.00 0.00 H new ATOM 703 N GLU A 47 -13.638 -6.535 0.042 1.00 0.00 N ATOM 704 CA GLU A 47 -13.733 -6.865 1.470 1.00 0.00 C ATOM 705 C GLU A 47 -12.464 -6.395 2.190 1.00 0.00 C ATOM 706 O GLU A 47 -12.493 -6.011 3.361 1.00 0.00 O ATOM 707 CB GLU A 47 -13.939 -8.372 1.656 1.00 0.00 C ATOM 708 CG GLU A 47 -14.496 -8.788 3.022 1.00 0.00 C ATOM 709 CD GLU A 47 -15.955 -8.404 3.224 1.00 0.00 C ATOM 710 OE1 GLU A 47 -16.262 -7.192 3.207 1.00 0.00 O ATOM 711 OE2 GLU A 47 -16.789 -9.318 3.399 1.00 0.00 O ATOM 0 H GLU A 47 -13.591 -7.352 -0.567 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.592 -6.352 1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.617 -8.729 0.881 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.985 -8.875 1.501 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.394 -9.867 3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.895 -8.328 3.806 1.00 0.00 H new ATOM 718 N ASP A 48 -11.372 -6.397 1.420 1.00 0.00 N ATOM 719 CA ASP A 48 -10.052 -5.951 1.843 1.00 0.00 C ATOM 720 C ASP A 48 -10.034 -4.440 2.039 1.00 0.00 C ATOM 721 O ASP A 48 -9.692 -3.912 3.094 1.00 0.00 O ATOM 722 CB ASP A 48 -9.075 -6.300 0.745 1.00 0.00 C ATOM 723 CG ASP A 48 -8.664 -7.768 0.705 1.00 0.00 C ATOM 724 OD1 ASP A 48 -9.145 -8.558 1.552 1.00 0.00 O ATOM 725 OD2 ASP A 48 -7.858 -8.130 -0.178 1.00 0.00 O ATOM 0 H ASP A 48 -11.389 -6.721 0.453 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.789 -6.432 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.517 -6.034 -0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.180 -5.689 0.865 1.00 0.00 H new ATOM 730 N CYS A 49 -10.437 -3.772 0.973 1.00 0.00 N ATOM 731 CA CYS A 49 -10.543 -2.327 0.890 1.00 0.00 C ATOM 732 C CYS A 49 -11.440 -1.781 2.019 1.00 0.00 C ATOM 733 O CYS A 49 -11.177 -0.715 2.598 1.00 0.00 O ATOM 734 CB CYS A 49 -11.157 -2.057 -0.475 1.00 0.00 C ATOM 735 SG CYS A 49 -10.606 -0.538 -1.314 1.00 0.00 S ATOM 0 H CYS A 49 -10.710 -4.240 0.108 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.577 -1.836 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.939 -2.906 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.240 -2.013 -0.361 1.00 0.00 H new ATOM 740 N MET A 50 -12.487 -2.563 2.328 1.00 0.00 N ATOM 741 CA MET A 50 -13.451 -2.236 3.370 1.00 0.00 C ATOM 742 C MET A 50 -12.904 -2.453 4.784 1.00 0.00 C ATOM 743 O MET A 50 -13.084 -1.595 5.647 1.00 0.00 O ATOM 744 CB MET A 50 -14.717 -3.047 3.161 1.00 0.00 C ATOM 745 CG MET A 50 -15.681 -2.420 2.169 1.00 0.00 C ATOM 746 SD MET A 50 -17.202 -3.366 1.978 1.00 0.00 S ATOM 747 CE MET A 50 -18.116 -2.297 0.870 1.00 0.00 C ATOM 0 H MET A 50 -12.682 -3.444 1.853 1.00 0.00 H new ATOM 0 HA MET A 50 -13.670 -1.171 3.287 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.447 -4.044 2.813 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.223 -3.170 4.119 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.926 -1.410 2.497 1.00 0.00 H new ATOM 0 HG3 MET A 50 -15.190 -2.331 1.200 1.00 0.00 H new ATOM 0 HE1 MET A 50 -19.087 -2.743 0.652 1.00 0.00 H new ATOM 0 HE2 MET A 50 -18.261 -1.324 1.340 1.00 0.00 H new ATOM 0 HE3 MET A 50 -17.558 -2.172 -0.058 1.00 0.00 H new ATOM 757 N ARG A 51 -12.235 -3.596 5.025 1.00 0.00 N ATOM 758 CA ARG A 51 -11.672 -3.897 6.354 1.00 0.00 C ATOM 759 C ARG A 51 -10.636 -2.860 6.809 1.00 0.00 C ATOM 760 O ARG A 51 -10.442 -2.653 8.011 1.00 0.00 O ATOM 761 CB ARG A 51 -11.084 -5.323 6.427 1.00 0.00 C ATOM 762 CG ARG A 51 -10.196 -5.766 5.265 1.00 0.00 C ATOM 763 CD ARG A 51 -8.756 -5.263 5.386 1.00 0.00 C ATOM 764 NE ARG A 51 -7.888 -5.765 4.298 1.00 0.00 N ATOM 765 CZ ARG A 51 -7.390 -7.014 4.221 1.00 0.00 C ATOM 766 NH1 ARG A 51 -7.645 -7.917 5.166 1.00 0.00 N ATOM 767 NH2 ARG A 51 -6.632 -7.353 3.188 1.00 0.00 N ATOM 0 H ARG A 51 -12.072 -4.319 4.325 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.511 -3.843 7.048 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.504 -5.404 7.347 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -11.912 -6.027 6.509 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.191 -6.855 5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -10.624 -5.404 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.753 -4.173 5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.345 -5.574 6.347 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.648 -5.115 3.549 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.227 -7.668 5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.259 -8.858 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.429 -6.670 2.458 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.251 -8.297 3.123 1.00 0.00 H new ATOM 781 N THR A 52 -9.984 -2.223 5.834 1.00 0.00 N ATOM 782 CA THR A 52 -8.968 -1.209 6.102 1.00 0.00 C ATOM 783 C THR A 52 -9.598 0.186 6.330 1.00 0.00 C ATOM 784 O THR A 52 -9.291 0.834 7.336 1.00 0.00 O ATOM 785 CB THR A 52 -7.932 -1.169 4.975 1.00 0.00 C ATOM 786 OG1 THR A 52 -7.670 -2.472 4.478 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.591 -0.583 5.396 1.00 0.00 C ATOM 0 H THR A 52 -10.146 -2.396 4.842 1.00 0.00 H new ATOM 0 HA THR A 52 -8.459 -1.488 7.025 1.00 0.00 H new ATOM 0 HB THR A 52 -8.378 -0.527 4.215 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.277 -2.408 3.583 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.909 -0.587 4.546 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.734 0.441 5.741 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.169 -1.182 6.203 1.00 0.00 H new ATOM 795 N CYS A 53 -10.470 0.649 5.402 1.00 0.00 N ATOM 796 CA CYS A 53 -11.112 1.978 5.546 1.00 0.00 C ATOM 797 C CYS A 53 -12.625 1.952 5.255 1.00 0.00 C ATOM 798 O CYS A 53 -13.321 2.938 5.523 1.00 0.00 O ATOM 799 CB CYS A 53 -10.413 3.016 4.642 1.00 0.00 C ATOM 800 SG CYS A 53 -11.336 4.582 4.390 1.00 0.00 S ATOM 0 H CYS A 53 -10.741 0.135 4.563 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.997 2.267 6.591 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.440 3.252 5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.229 2.561 3.669 1.00 0.00 H new ATOM 805 N GLY A 54 -13.132 0.837 4.715 1.00 0.00 N ATOM 806 CA GLY A 54 -14.561 0.719 4.398 1.00 0.00 C ATOM 807 C GLY A 54 -15.467 0.695 5.625 1.00 0.00 C ATOM 808 O GLY A 54 -16.523 1.334 5.629 1.00 0.00 O ATOM 0 H GLY A 54 -12.579 0.010 4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.852 1.554 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.721 -0.193 3.822 1.00 0.00 H new