USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 267 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 8 SER OG : rot -162:sc= 0.246 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.1 K(o=1.3,f=-7.2!) USER MOD Single : A 1 ARG N :NH3+ -144:sc= 0.849 (180deg=0.0867) USER MOD Single : A 3 THR OG1 : rot -64:sc= 0.529 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.03 USER MOD Single : A 11 TYR OH : rot -150:sc= 0.925 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0512) USER MOD Single : A 24 THR OG1 : rot -103:sc= 0.0359 USER MOD Single : A 25 ASN : amide:sc= -0.0364 K(o=-0.036,f=-4.3!) USER MOD Single : A 30 ASN : amide:sc= -0.0469 K(o=-0.047,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.526 5.459 -2.148 1.00 0.00 N ATOM 2 CA ARG A 1 -6.983 4.838 -3.380 1.00 0.00 C ATOM 3 C ARG A 1 -6.310 3.478 -3.571 1.00 0.00 C ATOM 4 O ARG A 1 -5.231 3.235 -3.034 1.00 0.00 O ATOM 5 CB ARG A 1 -6.679 5.725 -4.589 1.00 0.00 C ATOM 6 CG ARG A 1 -7.552 6.981 -4.581 1.00 0.00 C ATOM 7 CD ARG A 1 -7.318 7.820 -5.839 1.00 0.00 C ATOM 8 NE ARG A 1 -8.176 9.026 -5.811 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.200 9.953 -6.779 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.413 9.819 -7.854 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.011 11.014 -6.669 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.312 5.980 -1.710 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.190 4.724 -1.493 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.749 6.117 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.062 4.705 -3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.627 6.009 -4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.850 5.165 -5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.603 6.697 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.330 7.577 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.269 8.111 -5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.538 7.228 -6.727 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.787 9.160 -5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.795 9.012 -7.936 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.431 10.524 -8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.609 11.116 -5.849 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.030 11.720 -7.405 1.00 0.00 H new ATOM 27 N PRO A 2 -6.993 2.604 -4.357 1.00 0.00 N ATOM 28 CA PRO A 2 -6.357 1.402 -4.867 1.00 0.00 C ATOM 29 C PRO A 2 -5.395 1.732 -6.010 1.00 0.00 C ATOM 30 O PRO A 2 -5.656 2.635 -6.803 1.00 0.00 O ATOM 31 CB PRO A 2 -7.504 0.502 -5.298 1.00 0.00 C ATOM 32 CG PRO A 2 -8.713 1.412 -5.446 1.00 0.00 C ATOM 33 CD PRO A 2 -8.384 2.737 -4.781 1.00 0.00 C ATOM 0 HA PRO A 2 -5.737 0.906 -4.120 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.275 0.000 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.689 -0.277 -4.558 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.951 1.562 -6.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.590 0.960 -4.983 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.509 3.569 -5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.040 2.928 -3.932 1.00 0.00 H new ATOM 41 N THR A 3 -4.303 0.983 -6.058 1.00 0.00 N ATOM 42 CA THR A 3 -3.297 1.191 -7.085 1.00 0.00 C ATOM 43 C THR A 3 -3.062 -0.101 -7.870 1.00 0.00 C ATOM 44 O THR A 3 -3.886 -1.013 -7.834 1.00 0.00 O ATOM 45 CB THR A 3 -2.035 1.729 -6.409 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.519 0.608 -5.696 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.347 2.753 -5.316 1.00 0.00 C ATOM 0 H THR A 3 -4.093 0.231 -5.402 1.00 0.00 H new ATOM 0 HA THR A 3 -3.628 1.925 -7.819 1.00 0.00 H new ATOM 0 HB THR A 3 -1.388 2.184 -7.159 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.155 0.342 -5.000 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.417 3.103 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.881 3.598 -5.751 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.966 2.289 -4.549 1.00 0.00 H new ATOM 55 N ASP A 4 -1.933 -0.137 -8.563 1.00 0.00 N ATOM 56 CA ASP A 4 -1.597 -1.286 -9.388 1.00 0.00 C ATOM 57 C ASP A 4 -0.254 -1.859 -8.933 1.00 0.00 C ATOM 58 O ASP A 4 0.369 -2.636 -9.654 1.00 0.00 O ATOM 59 CB ASP A 4 -1.468 -0.888 -10.860 1.00 0.00 C ATOM 60 CG ASP A 4 -0.322 0.075 -11.171 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.746 -0.337 -11.648 1.00 0.00 O ATOM 62 OD2 ASP A 4 -0.560 1.313 -10.899 1.00 0.00 O ATOM 0 H ASP A 4 -1.239 0.611 -8.570 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.394 -2.022 -9.282 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.335 -1.792 -11.455 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.404 -0.431 -11.180 1.00 0.00 H new ATOM 68 N ILE A 5 0.152 -1.454 -7.739 1.00 0.00 N ATOM 69 CA ILE A 5 1.389 -1.951 -7.161 1.00 0.00 C ATOM 70 C ILE A 5 1.142 -3.330 -6.546 1.00 0.00 C ATOM 71 O ILE A 5 0.395 -3.456 -5.578 1.00 0.00 O ATOM 72 CB ILE A 5 1.968 -0.932 -6.176 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.277 0.393 -6.876 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.193 -1.500 -5.457 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.582 1.492 -5.858 1.00 0.00 C ATOM 0 H ILE A 5 -0.354 -0.787 -7.156 1.00 0.00 H new ATOM 0 HA ILE A 5 2.147 -2.078 -7.934 1.00 0.00 H new ATOM 0 HB ILE A 5 1.215 -0.726 -5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.128 0.265 -7.545 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.429 0.689 -7.493 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.585 -0.756 -4.763 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.908 -2.396 -4.906 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.960 -1.753 -6.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.798 2.423 -6.382 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.720 1.634 -5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.446 1.204 -5.259 1.00 0.00 H new ATOM 87 N LYS A 6 1.786 -4.328 -7.133 1.00 0.00 N ATOM 88 CA LYS A 6 1.534 -5.708 -6.752 1.00 0.00 C ATOM 89 C LYS A 6 2.159 -5.976 -5.381 1.00 0.00 C ATOM 90 O LYS A 6 3.219 -5.438 -5.063 1.00 0.00 O ATOM 91 CB LYS A 6 2.015 -6.662 -7.846 1.00 0.00 C ATOM 92 CG LYS A 6 1.521 -8.087 -7.587 1.00 0.00 C ATOM 93 CD LYS A 6 1.887 -9.014 -8.747 1.00 0.00 C ATOM 94 CE LYS A 6 1.385 -10.437 -8.493 1.00 0.00 C ATOM 95 NZ LYS A 6 1.745 -11.323 -9.621 1.00 0.00 N ATOM 0 H LYS A 6 2.482 -4.209 -7.869 1.00 0.00 H new ATOM 0 HA LYS A 6 0.463 -5.888 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.655 -6.319 -8.816 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.104 -6.653 -7.888 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.959 -8.465 -6.663 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.440 -8.081 -7.449 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.455 -8.632 -9.672 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.969 -9.025 -8.881 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.817 -10.822 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.303 -10.429 -8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.397 -12.285 -9.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.313 -10.964 -10.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.779 -11.344 -9.729 1.00 0.00 H new ATOM 109 N CYS A 7 1.477 -6.807 -4.607 1.00 0.00 N ATOM 110 CA CYS A 7 1.933 -7.122 -3.264 1.00 0.00 C ATOM 111 C CYS A 7 1.386 -8.499 -2.882 1.00 0.00 C ATOM 112 O CYS A 7 0.346 -8.920 -3.386 1.00 0.00 O ATOM 113 CB CYS A 7 1.518 -6.046 -2.259 1.00 0.00 C ATOM 114 SG CYS A 7 -0.239 -5.545 -2.351 1.00 0.00 S ATOM 0 H CYS A 7 0.612 -7.272 -4.884 1.00 0.00 H new ATOM 0 HA CYS A 7 3.023 -7.145 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.725 -6.410 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.141 -5.165 -2.414 1.00 0.00 H new ATOM 119 N SER A 8 2.112 -9.164 -1.994 1.00 0.00 N ATOM 120 CA SER A 8 1.616 -10.386 -1.386 1.00 0.00 C ATOM 121 C SER A 8 0.930 -10.068 -0.056 1.00 0.00 C ATOM 122 O SER A 8 -0.013 -10.752 0.339 1.00 0.00 O ATOM 123 CB SER A 8 2.748 -11.393 -1.173 1.00 0.00 C ATOM 124 OG SER A 8 3.865 -10.808 -0.509 1.00 0.00 O ATOM 0 H SER A 8 3.040 -8.879 -1.682 1.00 0.00 H new ATOM 0 HA SER A 8 0.889 -10.835 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.379 -12.235 -0.588 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.066 -11.790 -2.137 1.00 0.00 H new ATOM 0 HG SER A 8 4.656 -11.371 -0.641 1.00 0.00 H new ATOM 130 N GLU A 9 1.430 -9.030 0.596 1.00 0.00 N ATOM 131 CA GLU A 9 1.134 -8.818 2.004 1.00 0.00 C ATOM 132 C GLU A 9 1.137 -7.322 2.328 1.00 0.00 C ATOM 133 O GLU A 9 1.657 -6.518 1.557 1.00 0.00 O ATOM 134 CB GLU A 9 2.124 -9.572 2.892 1.00 0.00 C ATOM 135 CG GLU A 9 1.835 -11.075 2.884 1.00 0.00 C ATOM 136 CD GLU A 9 2.797 -11.824 3.807 1.00 0.00 C ATOM 137 OE1 GLU A 9 3.999 -11.908 3.515 1.00 0.00 O ATOM 138 OE2 GLU A 9 2.256 -12.330 4.863 1.00 0.00 O ATOM 0 H GLU A 9 2.038 -8.326 0.177 1.00 0.00 H new ATOM 0 HA GLU A 9 0.139 -9.213 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.141 -9.392 2.543 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.065 -9.192 3.912 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.808 -11.253 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.925 -11.461 1.869 1.00 0.00 H new ATOM 146 N SER A 10 0.548 -6.995 3.469 1.00 0.00 N ATOM 147 CA SER A 10 0.088 -5.639 3.711 1.00 0.00 C ATOM 148 C SER A 10 1.263 -4.753 4.127 1.00 0.00 C ATOM 149 O SER A 10 1.316 -3.577 3.769 1.00 0.00 O ATOM 150 CB SER A 10 -1.003 -5.611 4.784 1.00 0.00 C ATOM 151 OG SER A 10 -2.220 -6.193 4.322 1.00 0.00 O ATOM 0 H SER A 10 0.379 -7.646 4.236 1.00 0.00 H new ATOM 0 HA SER A 10 -0.339 -5.253 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.657 -6.147 5.667 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.186 -4.580 5.088 1.00 0.00 H new ATOM 0 HG SER A 10 -2.891 -6.158 5.035 1.00 0.00 H new ATOM 157 N TYR A 11 2.176 -5.351 4.878 1.00 0.00 N ATOM 158 CA TYR A 11 3.295 -4.606 5.431 1.00 0.00 C ATOM 159 C TYR A 11 4.313 -4.257 4.343 1.00 0.00 C ATOM 160 O TYR A 11 5.273 -3.531 4.597 1.00 0.00 O ATOM 161 CB TYR A 11 3.956 -5.533 6.453 1.00 0.00 C ATOM 162 CG TYR A 11 4.560 -6.800 5.843 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.768 -6.738 5.180 1.00 0.00 C ATOM 164 CD2 TYR A 11 3.896 -8.006 5.958 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.336 -7.930 4.606 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.465 -9.197 5.385 1.00 0.00 C ATOM 167 CZ TYR A 11 5.658 -9.101 4.737 1.00 0.00 C ATOM 168 OH TYR A 11 6.194 -10.227 4.196 1.00 0.00 O ATOM 0 H TYR A 11 2.164 -6.343 5.117 1.00 0.00 H new ATOM 0 HA TYR A 11 2.951 -3.672 5.875 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.740 -4.983 6.974 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.217 -5.819 7.201 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.288 -5.795 5.091 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.950 -8.055 6.478 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.280 -7.895 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.957 -10.146 5.467 1.00 0.00 H new ATOM 0 HH TYR A 11 5.474 -10.837 3.931 1.00 0.00 H new ATOM 178 N GLN A 12 4.068 -4.791 3.156 1.00 0.00 N ATOM 179 CA GLN A 12 4.831 -4.394 1.985 1.00 0.00 C ATOM 180 C GLN A 12 4.367 -3.022 1.489 1.00 0.00 C ATOM 181 O GLN A 12 5.167 -2.237 0.984 1.00 0.00 O ATOM 182 CB GLN A 12 4.722 -5.443 0.877 1.00 0.00 C ATOM 183 CG GLN A 12 5.264 -6.794 1.347 1.00 0.00 C ATOM 184 CD GLN A 12 4.948 -7.894 0.332 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.043 -7.786 -0.479 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.743 -8.958 0.422 1.00 0.00 N ATOM 0 H GLN A 12 3.352 -5.495 2.980 1.00 0.00 H new ATOM 0 HA GLN A 12 5.881 -4.321 2.268 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.680 -5.550 0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.277 -5.110 -0.000 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.342 -6.727 1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.828 -7.049 2.313 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.482 -8.984 1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.613 -9.747 -0.211 1.00 0.00 H new ATOM 195 N CYS A 13 3.075 -2.778 1.649 1.00 0.00 N ATOM 196 CA CYS A 13 2.455 -1.608 1.051 1.00 0.00 C ATOM 197 C CYS A 13 2.638 -0.426 2.007 1.00 0.00 C ATOM 198 O CYS A 13 2.820 0.709 1.568 1.00 0.00 O ATOM 199 CB CYS A 13 0.980 -1.853 0.725 1.00 0.00 C ATOM 200 SG CYS A 13 0.670 -3.248 -0.418 1.00 0.00 S ATOM 0 H CYS A 13 2.440 -3.371 2.184 1.00 0.00 H new ATOM 0 HA CYS A 13 2.938 -1.384 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.442 -2.037 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.563 -0.945 0.290 1.00 0.00 H new ATOM 205 N PHE A 14 2.584 -0.733 3.295 1.00 0.00 N ATOM 206 CA PHE A 14 2.367 0.292 4.300 1.00 0.00 C ATOM 207 C PHE A 14 3.460 1.361 4.239 1.00 0.00 C ATOM 208 O PHE A 14 3.170 2.555 4.297 1.00 0.00 O ATOM 209 CB PHE A 14 2.421 -0.399 5.664 1.00 0.00 C ATOM 210 CG PHE A 14 3.167 0.398 6.736 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.740 1.642 7.078 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.258 -0.139 7.346 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.433 2.382 8.073 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.950 0.600 8.341 1.00 0.00 C ATOM 215 CZ PHE A 14 4.524 1.845 8.684 1.00 0.00 C ATOM 0 H PHE A 14 2.687 -1.678 3.665 1.00 0.00 H new ATOM 0 HA PHE A 14 1.408 0.782 4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.403 -0.585 6.006 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.901 -1.371 5.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.874 2.068 6.593 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.598 -1.127 7.073 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.094 3.371 8.345 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.815 0.173 8.826 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.051 2.407 9.441 1.00 0.00 H new ATOM 225 N PRO A 15 4.727 0.881 4.121 1.00 0.00 N ATOM 226 CA PRO A 15 5.865 1.781 4.048 1.00 0.00 C ATOM 227 C PRO A 15 5.951 2.445 2.673 1.00 0.00 C ATOM 228 O PRO A 15 6.433 3.570 2.551 1.00 0.00 O ATOM 229 CB PRO A 15 7.073 0.916 4.366 1.00 0.00 C ATOM 230 CG PRO A 15 6.626 -0.521 4.148 1.00 0.00 C ATOM 231 CD PRO A 15 5.108 -0.527 4.054 1.00 0.00 C ATOM 0 HA PRO A 15 5.790 2.611 4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.914 1.166 3.719 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.404 1.070 5.393 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.067 -0.924 3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.960 -1.154 4.970 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.771 -0.985 3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.663 -1.097 4.870 1.00 0.00 H new ATOM 239 N VAL A 16 5.477 1.720 1.670 1.00 0.00 N ATOM 240 CA VAL A 16 5.427 2.253 0.318 1.00 0.00 C ATOM 241 C VAL A 16 4.469 3.444 0.279 1.00 0.00 C ATOM 242 O VAL A 16 4.726 4.430 -0.410 1.00 0.00 O ATOM 243 CB VAL A 16 5.046 1.146 -0.666 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.000 1.640 -1.668 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.281 0.603 -1.387 1.00 0.00 C ATOM 0 H VAL A 16 5.124 0.768 1.766 1.00 0.00 H new ATOM 0 HA VAL A 16 6.409 2.616 0.014 1.00 0.00 H new ATOM 0 HB VAL A 16 4.605 0.329 -0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.746 0.834 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.104 1.956 -1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.403 2.483 -2.229 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.981 -0.183 -2.080 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.764 1.409 -1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.979 0.195 -0.656 1.00 0.00 H new ATOM 255 N CYS A 17 3.383 3.315 1.028 1.00 0.00 N ATOM 256 CA CYS A 17 2.353 4.340 1.037 1.00 0.00 C ATOM 257 C CYS A 17 2.865 5.528 1.852 1.00 0.00 C ATOM 258 O CYS A 17 2.689 6.680 1.456 1.00 0.00 O ATOM 259 CB CYS A 17 1.027 3.804 1.578 1.00 0.00 C ATOM 260 SG CYS A 17 0.198 2.577 0.502 1.00 0.00 S ATOM 0 H CYS A 17 3.194 2.516 1.633 1.00 0.00 H new ATOM 0 HA CYS A 17 2.148 4.663 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.206 3.350 2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.350 4.643 1.737 1.00 0.00 H new ATOM 265 N LYS A 18 3.488 5.209 2.977 1.00 0.00 N ATOM 266 CA LYS A 18 4.009 6.236 3.862 1.00 0.00 C ATOM 267 C LYS A 18 5.074 7.048 3.124 1.00 0.00 C ATOM 268 O LYS A 18 5.145 8.267 3.271 1.00 0.00 O ATOM 269 CB LYS A 18 4.504 5.616 5.170 1.00 0.00 C ATOM 270 CG LYS A 18 4.989 6.696 6.140 1.00 0.00 C ATOM 271 CD LYS A 18 5.221 6.115 7.537 1.00 0.00 C ATOM 272 CE LYS A 18 6.371 5.106 7.527 1.00 0.00 C ATOM 273 NZ LYS A 18 6.824 4.824 8.907 1.00 0.00 N ATOM 0 H LYS A 18 3.644 4.253 3.296 1.00 0.00 H new ATOM 0 HA LYS A 18 3.218 6.931 4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.700 5.042 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.315 4.918 4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.914 7.136 5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.253 7.499 6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.445 6.920 8.237 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.310 5.630 7.889 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.048 4.182 7.048 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.201 5.497 6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.605 4.137 8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.152 5.705 9.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.034 4.431 9.458 1.00 0.00 H new ATOM 287 N SER A 19 5.879 6.338 2.345 1.00 0.00 N ATOM 288 CA SER A 19 6.992 6.963 1.652 1.00 0.00 C ATOM 289 C SER A 19 6.477 7.786 0.470 1.00 0.00 C ATOM 290 O SER A 19 6.639 9.006 0.440 1.00 0.00 O ATOM 291 CB SER A 19 7.999 5.917 1.171 1.00 0.00 C ATOM 292 OG SER A 19 9.062 6.502 0.423 1.00 0.00 O ATOM 0 H SER A 19 5.782 5.336 2.179 1.00 0.00 H new ATOM 0 HA SER A 19 7.502 7.624 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.410 5.387 2.031 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.487 5.177 0.555 1.00 0.00 H new ATOM 0 HG SER A 19 9.684 5.801 0.136 1.00 0.00 H new ATOM 298 N ARG A 20 5.867 7.088 -0.476 1.00 0.00 N ATOM 299 CA ARG A 20 5.671 7.639 -1.806 1.00 0.00 C ATOM 300 C ARG A 20 4.399 8.486 -1.849 1.00 0.00 C ATOM 301 O ARG A 20 4.408 9.602 -2.365 1.00 0.00 O ATOM 302 CB ARG A 20 5.572 6.527 -2.853 1.00 0.00 C ATOM 303 CG ARG A 20 5.715 7.093 -4.268 1.00 0.00 C ATOM 304 CD ARG A 20 4.349 7.239 -4.941 1.00 0.00 C ATOM 305 NE ARG A 20 4.508 7.847 -6.281 1.00 0.00 N ATOM 306 CZ ARG A 20 3.486 8.161 -7.090 1.00 0.00 C ATOM 307 NH1 ARG A 20 2.226 7.931 -6.697 1.00 0.00 N ATOM 308 NH2 ARG A 20 3.724 8.706 -8.290 1.00 0.00 N ATOM 0 H ARG A 20 5.501 6.144 -0.348 1.00 0.00 H new ATOM 0 HA ARG A 20 6.534 8.264 -2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.349 5.784 -2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.614 6.016 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.210 8.063 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.349 6.437 -4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.872 6.263 -5.030 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.696 7.859 -4.326 1.00 0.00 H new ATOM 0 HE ARG A 20 5.454 8.039 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.044 7.517 -5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.448 8.170 -7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.683 8.882 -8.589 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.946 8.945 -8.905 1.00 0.00 H new ATOM 322 N PHE A 21 3.333 7.923 -1.298 1.00 0.00 N ATOM 323 CA PHE A 21 2.021 8.537 -1.409 1.00 0.00 C ATOM 324 C PHE A 21 1.762 9.491 -0.241 1.00 0.00 C ATOM 325 O PHE A 21 0.918 10.382 -0.337 1.00 0.00 O ATOM 326 CB PHE A 21 0.992 7.405 -1.365 1.00 0.00 C ATOM 327 CG PHE A 21 0.920 6.580 -2.651 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.778 5.542 -2.844 1.00 0.00 C ATOM 329 CD2 PHE A 21 -0.002 6.884 -3.604 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.711 4.777 -4.037 1.00 0.00 C ATOM 331 CE2 PHE A 21 -0.069 6.119 -4.798 1.00 0.00 C ATOM 332 CZ PHE A 21 0.789 5.082 -4.990 1.00 0.00 C ATOM 0 H PHE A 21 3.352 7.048 -0.774 1.00 0.00 H new ATOM 0 HA PHE A 21 1.956 9.111 -2.334 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.231 6.742 -0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.009 7.829 -1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.511 5.300 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.684 7.708 -3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.392 3.953 -4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.802 6.361 -5.554 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.739 4.500 -5.899 1.00 0.00 H new ATOM 342 N GLY A 22 2.502 9.272 0.836 1.00 0.00 N ATOM 343 CA GLY A 22 2.383 10.119 2.011 1.00 0.00 C ATOM 344 C GLY A 22 1.086 9.829 2.768 1.00 0.00 C ATOM 345 O GLY A 22 0.462 10.739 3.310 1.00 0.00 O ATOM 0 H GLY A 22 3.186 8.520 0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.236 9.956 2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.407 11.167 1.712 1.00 0.00 H new ATOM 349 N LYS A 23 0.719 8.555 2.782 1.00 0.00 N ATOM 350 CA LYS A 23 -0.516 8.139 3.425 1.00 0.00 C ATOM 351 C LYS A 23 -0.192 7.518 4.786 1.00 0.00 C ATOM 352 O LYS A 23 0.961 7.193 5.066 1.00 0.00 O ATOM 353 CB LYS A 23 -1.316 7.218 2.503 1.00 0.00 C ATOM 354 CG LYS A 23 -2.676 7.830 2.163 1.00 0.00 C ATOM 355 CD LYS A 23 -2.529 8.969 1.152 1.00 0.00 C ATOM 356 CE LYS A 23 -3.744 9.897 1.190 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.968 9.164 0.795 1.00 0.00 N ATOM 0 H LYS A 23 1.255 7.798 2.358 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.158 9.000 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.755 7.038 1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.459 6.250 2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.333 7.061 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.147 8.204 3.072 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.625 9.538 1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.413 8.557 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.866 10.306 2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.586 10.741 0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.761 9.832 0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.812 8.695 -0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.193 8.449 1.516 1.00 0.00 H new ATOM 371 N THR A 24 -1.231 7.370 5.595 1.00 0.00 N ATOM 372 CA THR A 24 -1.049 6.977 6.982 1.00 0.00 C ATOM 373 C THR A 24 -0.773 5.475 7.079 1.00 0.00 C ATOM 374 O THR A 24 0.027 5.039 7.905 1.00 0.00 O ATOM 375 CB THR A 24 -2.286 7.420 7.765 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.377 7.070 6.917 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.385 8.942 7.890 1.00 0.00 C ATOM 0 H THR A 24 -2.201 7.515 5.316 1.00 0.00 H new ATOM 0 HA THR A 24 -0.178 7.464 7.420 1.00 0.00 H new ATOM 0 HB THR A 24 -2.265 6.974 8.760 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.718 7.875 6.474 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.280 9.203 8.454 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.505 9.322 8.409 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.440 9.386 6.896 1.00 0.00 H new ATOM 385 N ASN A 25 -1.453 4.724 6.224 1.00 0.00 N ATOM 386 CA ASN A 25 -1.339 3.276 6.245 1.00 0.00 C ATOM 387 C ASN A 25 -1.747 2.718 4.880 1.00 0.00 C ATOM 388 O ASN A 25 -2.447 3.381 4.117 1.00 0.00 O ATOM 389 CB ASN A 25 -2.264 2.666 7.300 1.00 0.00 C ATOM 390 CG ASN A 25 -1.908 1.201 7.560 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.836 0.727 7.222 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.863 0.513 8.178 1.00 0.00 N ATOM 0 H ASN A 25 -2.085 5.092 5.513 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.306 3.022 6.481 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.187 3.233 8.228 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.299 2.739 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.721 -0.473 8.397 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.738 0.971 8.433 1.00 0.00 H new ATOM 399 N GLY A 26 -1.290 1.503 4.613 1.00 0.00 N ATOM 400 CA GLY A 26 -1.632 0.830 3.371 1.00 0.00 C ATOM 401 C GLY A 26 -1.799 -0.674 3.590 1.00 0.00 C ATOM 402 O GLY A 26 -1.142 -1.256 4.452 1.00 0.00 O ATOM 0 H GLY A 26 -0.686 0.967 5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.556 1.247 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.853 1.009 2.630 1.00 0.00 H new ATOM 406 N ARG A 27 -2.682 -1.261 2.797 1.00 0.00 N ATOM 407 CA ARG A 27 -2.968 -2.681 2.916 1.00 0.00 C ATOM 408 C ARG A 27 -3.107 -3.313 1.529 1.00 0.00 C ATOM 409 O ARG A 27 -3.404 -2.623 0.556 1.00 0.00 O ATOM 410 CB ARG A 27 -4.256 -2.918 3.708 1.00 0.00 C ATOM 411 CG ARG A 27 -4.062 -2.573 5.187 1.00 0.00 C ATOM 412 CD ARG A 27 -5.356 -2.783 5.973 1.00 0.00 C ATOM 413 NE ARG A 27 -5.162 -2.382 7.384 1.00 0.00 N ATOM 414 CZ ARG A 27 -6.143 -2.342 8.296 1.00 0.00 C ATOM 415 NH1 ARG A 27 -7.377 -2.751 7.971 1.00 0.00 N ATOM 416 NH2 ARG A 27 -5.891 -1.893 9.533 1.00 0.00 N ATOM 0 H ARG A 27 -3.210 -0.779 2.069 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.137 -3.144 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.060 -2.311 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.560 -3.960 3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.272 -3.194 5.608 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.738 -1.537 5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.161 -2.198 5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.656 -3.830 5.922 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.222 -2.119 7.681 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.570 -3.093 7.029 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.124 -2.721 8.665 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.952 -1.581 9.781 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.638 -1.863 10.227 1.00 0.00 H new ATOM 430 N CYS A 28 -2.886 -4.618 1.485 1.00 0.00 N ATOM 431 CA CYS A 28 -2.837 -5.326 0.217 1.00 0.00 C ATOM 432 C CYS A 28 -4.245 -5.832 -0.105 1.00 0.00 C ATOM 433 O CYS A 28 -4.687 -6.840 0.446 1.00 0.00 O ATOM 434 CB CYS A 28 -1.814 -6.463 0.242 1.00 0.00 C ATOM 435 SG CYS A 28 -1.359 -7.123 -1.403 1.00 0.00 S ATOM 0 H CYS A 28 -2.739 -5.204 2.307 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.507 -4.647 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.910 -6.109 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.212 -7.278 0.847 1.00 0.00 H new ATOM 440 N VAL A 29 -4.910 -5.111 -0.997 1.00 0.00 N ATOM 441 CA VAL A 29 -6.270 -5.455 -1.372 1.00 0.00 C ATOM 442 C VAL A 29 -6.244 -6.295 -2.651 1.00 0.00 C ATOM 443 O VAL A 29 -5.934 -5.785 -3.727 1.00 0.00 O ATOM 444 CB VAL A 29 -7.113 -4.185 -1.508 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.518 -4.510 -2.018 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.172 -3.422 -0.184 1.00 0.00 C ATOM 0 H VAL A 29 -4.531 -4.291 -1.470 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.739 -6.059 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.632 -3.541 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.095 -3.590 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.449 -4.989 -2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.012 -5.183 -1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.777 -2.524 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.618 -4.057 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.163 -3.141 0.119 1.00 0.00 H new ATOM 456 N ASN A 30 -6.574 -7.568 -2.492 1.00 0.00 N ATOM 457 CA ASN A 30 -6.691 -8.460 -3.632 1.00 0.00 C ATOM 458 C ASN A 30 -5.401 -8.402 -4.453 1.00 0.00 C ATOM 459 O ASN A 30 -5.444 -8.376 -5.682 1.00 0.00 O ATOM 460 CB ASN A 30 -7.849 -8.043 -4.542 1.00 0.00 C ATOM 461 CG ASN A 30 -9.181 -8.098 -3.791 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.741 -7.091 -3.393 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.657 -9.329 -3.623 1.00 0.00 N ATOM 0 H ASN A 30 -6.764 -8.003 -1.589 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.873 -9.467 -3.255 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.678 -7.033 -4.914 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.889 -8.700 -5.410 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.542 -9.472 -3.136 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.137 -10.130 -3.982 1.00 0.00 H new ATOM 470 N GLY A 31 -4.284 -8.382 -3.741 1.00 0.00 N ATOM 471 CA GLY A 31 -2.992 -8.598 -4.369 1.00 0.00 C ATOM 472 C GLY A 31 -2.430 -7.292 -4.932 1.00 0.00 C ATOM 473 O GLY A 31 -1.412 -7.295 -5.622 1.00 0.00 O ATOM 0 H GLY A 31 -4.247 -8.219 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.295 -9.014 -3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.091 -9.330 -5.170 1.00 0.00 H new ATOM 477 N PHE A 32 -3.118 -6.203 -4.615 1.00 0.00 N ATOM 478 CA PHE A 32 -2.680 -4.888 -5.050 1.00 0.00 C ATOM 479 C PHE A 32 -2.865 -3.853 -3.938 1.00 0.00 C ATOM 480 O PHE A 32 -3.838 -3.910 -3.189 1.00 0.00 O ATOM 481 CB PHE A 32 -3.554 -4.498 -6.245 1.00 0.00 C ATOM 482 CG PHE A 32 -3.271 -5.305 -7.513 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.125 -5.091 -8.213 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.165 -6.236 -7.940 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.862 -5.841 -9.391 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.903 -6.985 -9.117 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.756 -6.772 -9.817 1.00 0.00 C ATOM 0 H PHE A 32 -3.975 -6.206 -4.062 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.622 -4.916 -5.312 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.602 -4.625 -5.972 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.406 -3.440 -6.460 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.415 -4.351 -7.874 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.075 -6.406 -7.383 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.952 -5.671 -9.948 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.614 -7.724 -9.457 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.556 -7.343 -10.712 1.00 0.00 H new ATOM 497 N CYS A 33 -1.915 -2.933 -3.866 1.00 0.00 N ATOM 498 CA CYS A 33 -1.812 -2.052 -2.716 1.00 0.00 C ATOM 499 C CYS A 33 -2.987 -1.073 -2.754 1.00 0.00 C ATOM 500 O CYS A 33 -3.416 -0.653 -3.827 1.00 0.00 O ATOM 501 CB CYS A 33 -0.466 -1.325 -2.679 1.00 0.00 C ATOM 502 SG CYS A 33 0.983 -2.408 -2.398 1.00 0.00 S ATOM 0 H CYS A 33 -1.209 -2.779 -4.586 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.859 -2.640 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.329 -0.795 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.497 -0.572 -1.892 1.00 0.00 H new ATOM 507 N ASP A 34 -3.476 -0.739 -1.568 1.00 0.00 N ATOM 508 CA ASP A 34 -4.419 0.357 -1.430 1.00 0.00 C ATOM 509 C ASP A 34 -3.978 1.262 -0.278 1.00 0.00 C ATOM 510 O ASP A 34 -3.766 0.793 0.839 1.00 0.00 O ATOM 511 CB ASP A 34 -5.824 -0.162 -1.111 1.00 0.00 C ATOM 512 CG ASP A 34 -6.915 0.909 -1.072 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.792 0.960 -1.947 1.00 0.00 O ATOM 514 OD2 ASP A 34 -6.841 1.728 -0.078 1.00 0.00 O ATOM 0 H ASP A 34 -3.236 -1.208 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.441 0.903 -2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.096 -0.910 -1.856 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.798 -0.668 -0.146 1.00 0.00 H new ATOM 520 N CYS A 35 -3.852 2.544 -0.591 1.00 0.00 N ATOM 521 CA CYS A 35 -3.335 3.501 0.374 1.00 0.00 C ATOM 522 C CYS A 35 -4.515 4.288 0.948 1.00 0.00 C ATOM 523 O CYS A 35 -5.459 4.611 0.229 1.00 0.00 O ATOM 524 CB CYS A 35 -2.285 4.422 -0.251 1.00 0.00 C ATOM 525 SG CYS A 35 -0.845 3.559 -0.983 1.00 0.00 S ATOM 0 H CYS A 35 -4.098 2.942 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.826 2.972 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.763 5.022 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.927 5.113 0.513 1.00 0.00 H new ATOM 530 N PHE A 36 -4.421 4.574 2.239 1.00 0.00 N ATOM 531 CA PHE A 36 -5.434 5.377 2.902 1.00 0.00 C ATOM 532 C PHE A 36 -4.886 5.998 4.188 1.00 0.00 C ATOM 533 O PHE A 36 -3.824 5.604 4.669 1.00 0.00 O ATOM 534 CB PHE A 36 -6.589 4.438 3.255 1.00 0.00 C ATOM 535 CG PHE A 36 -6.183 3.257 4.138 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.748 2.100 3.570 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.256 3.362 5.492 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.371 1.004 4.389 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.880 2.266 6.312 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.445 1.110 5.742 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.614 6.935 4.695 1.00 0.00 O ATOM 0 H PHE A 36 -3.659 4.264 2.843 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.754 6.187 2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.365 5.009 3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.027 4.055 2.333 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.689 2.015 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.600 4.280 5.944 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.025 0.086 3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.939 2.350 7.387 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.158 0.276 6.365 1.00 0.00 H new TER 551 PHE A 36