USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 451 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0479) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -111:sc= 0.771 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 103:sc= 0.314 USER MOD Single : A 35 SER OG : rot -85:sc= 0.36 USER MOD Single : A 41 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00666) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0.218 K(o=0.22,f=-0.37) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.0797 X(o=-0.08,f=-0.08) USER MOD Single : A 61 SER OG : rot -37:sc= 0.396 USER MOD Single : A 63 SER OG : rot -80:sc= 0.143 USER MOD Single : A 66 LYS NZ :NH3+ -161:sc= -0.0424 (180deg=-0.386) USER MOD Single : A 68 GLN : amide:sc= -0.0459 X(o=-0.046,f=-0.48) USER MOD Single : A 69 LYS NZ :NH3+ 161:sc= 0.0105 (180deg=-0.18) USER MOD Single : A 70 CYS SG : rot 170:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.054 -2.647 9.794 1.00 0.00 N ATOM 18 CA GLU A 2 -12.973 -4.073 9.415 1.00 0.00 C ATOM 19 C GLU A 2 -11.817 -4.286 8.433 1.00 0.00 C ATOM 20 O GLU A 2 -11.161 -5.321 8.426 1.00 0.00 O ATOM 21 CB GLU A 2 -14.275 -4.556 8.762 1.00 0.00 C ATOM 22 CG GLU A 2 -15.558 -3.862 9.266 1.00 0.00 C ATOM 23 CD GLU A 2 -15.750 -4.002 10.768 1.00 0.00 C ATOM 24 OE1 GLU A 2 -15.378 -5.077 11.289 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.092 -2.967 11.391 1.00 0.00 O ATOM 0 HA GLU A 2 -12.806 -4.648 10.326 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.200 -4.407 7.685 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.371 -5.629 8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.520 -2.804 9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.421 -4.286 8.753 1.00 0.00 H new ATOM 32 N CYS A 3 -11.499 -3.258 7.635 1.00 0.00 N ATOM 33 CA CYS A 3 -10.400 -3.314 6.674 1.00 0.00 C ATOM 34 C CYS A 3 -9.087 -3.650 7.377 1.00 0.00 C ATOM 35 O CYS A 3 -8.461 -4.668 7.101 1.00 0.00 O ATOM 36 CB CYS A 3 -10.267 -1.970 5.959 1.00 0.00 C ATOM 37 SG CYS A 3 -11.587 -1.642 4.784 1.00 0.00 S ATOM 0 H CYS A 3 -11.998 -2.368 7.641 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.618 -4.095 5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.248 -1.173 6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.311 -1.940 5.436 1.00 0.00 H new ATOM 42 N VAL A 4 -8.697 -2.831 8.359 1.00 0.00 N ATOM 43 CA VAL A 4 -7.483 -3.068 9.146 1.00 0.00 C ATOM 44 C VAL A 4 -7.504 -4.418 9.853 1.00 0.00 C ATOM 45 O VAL A 4 -6.469 -5.062 9.962 1.00 0.00 O ATOM 46 CB VAL A 4 -7.287 -1.958 10.188 1.00 0.00 C ATOM 47 CG1 VAL A 4 -8.280 -2.099 11.359 1.00 0.00 C ATOM 48 CG2 VAL A 4 -5.846 -1.987 10.707 1.00 0.00 C ATOM 0 H VAL A 4 -9.209 -1.991 8.629 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.652 -3.067 8.441 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.481 -1.000 9.706 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.112 -1.296 12.077 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.300 -2.039 10.980 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -8.131 -3.061 11.849 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -5.710 -1.198 11.447 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.644 -2.954 11.167 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.157 -1.829 9.877 1.00 0.00 H new ATOM 58 N SER A 5 -8.696 -4.872 10.263 1.00 0.00 N ATOM 59 CA SER A 5 -8.876 -6.148 10.942 1.00 0.00 C ATOM 60 C SER A 5 -8.462 -7.308 10.054 1.00 0.00 C ATOM 61 O SER A 5 -8.017 -8.335 10.560 1.00 0.00 O ATOM 62 CB SER A 5 -10.336 -6.350 11.346 1.00 0.00 C ATOM 63 OG SER A 5 -10.724 -5.310 12.206 1.00 0.00 O ATOM 0 H SER A 5 -9.565 -4.355 10.128 1.00 0.00 H new ATOM 0 HA SER A 5 -8.245 -6.125 11.830 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.972 -6.363 10.461 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.459 -7.313 11.841 1.00 0.00 H new ATOM 0 HG SER A 5 -11.660 -5.434 12.467 1.00 0.00 H new ATOM 69 N LYS A 6 -8.625 -7.157 8.738 1.00 0.00 N ATOM 70 CA LYS A 6 -8.159 -8.149 7.771 1.00 0.00 C ATOM 71 C LYS A 6 -6.801 -7.820 7.163 1.00 0.00 C ATOM 72 O LYS A 6 -6.221 -8.689 6.526 1.00 0.00 O ATOM 73 CB LYS A 6 -9.194 -8.264 6.678 1.00 0.00 C ATOM 74 CG LYS A 6 -10.498 -8.908 7.128 1.00 0.00 C ATOM 75 CD LYS A 6 -10.382 -10.432 7.082 1.00 0.00 C ATOM 76 CE LYS A 6 -11.558 -11.073 7.816 1.00 0.00 C ATOM 77 NZ LYS A 6 -11.379 -10.989 9.288 1.00 0.00 N ATOM 0 H LYS A 6 -9.081 -6.348 8.316 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.029 -9.092 8.302 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.408 -7.269 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.777 -8.846 5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.740 -8.586 8.141 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.314 -8.579 6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.362 -10.771 6.046 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.444 -10.747 7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.484 -10.575 7.530 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.652 -12.117 7.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.087 -11.588 9.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.425 -11.317 9.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.499 -10.003 9.597 1.00 0.00 H new ATOM 91 N GLY A 7 -6.300 -6.611 7.395 1.00 0.00 N ATOM 92 CA GLY A 7 -5.008 -6.177 6.897 1.00 0.00 C ATOM 93 C GLY A 7 -5.136 -5.505 5.546 1.00 0.00 C ATOM 94 O GLY A 7 -4.349 -5.816 4.665 1.00 0.00 O ATOM 0 H GLY A 7 -6.788 -5.901 7.940 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.555 -5.486 7.608 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.340 -7.035 6.817 1.00 0.00 H new ATOM 98 N PHE A 8 -6.110 -4.604 5.380 1.00 0.00 N ATOM 99 CA PHE A 8 -6.315 -3.841 4.151 1.00 0.00 C ATOM 100 C PHE A 8 -5.926 -2.379 4.334 1.00 0.00 C ATOM 101 O PHE A 8 -5.849 -1.876 5.459 1.00 0.00 O ATOM 102 CB PHE A 8 -7.770 -3.947 3.704 1.00 0.00 C ATOM 103 CG PHE A 8 -8.157 -5.337 3.296 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.675 -5.887 2.099 1.00 0.00 C ATOM 105 CD2 PHE A 8 -9.000 -6.087 4.117 1.00 0.00 C ATOM 106 CE1 PHE A 8 -8.042 -7.194 1.738 1.00 0.00 C ATOM 107 CE2 PHE A 8 -9.331 -7.395 3.748 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.863 -7.959 2.562 1.00 0.00 C ATOM 0 H PHE A 8 -6.788 -4.383 6.110 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.671 -4.265 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.419 -3.619 4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.938 -3.269 2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.025 -5.309 1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.393 -5.662 5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.682 -7.611 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.964 -7.982 4.397 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.132 -8.969 2.288 1.00 0.00 H new ATOM 118 N GLY A 9 -5.742 -1.680 3.214 1.00 0.00 N ATOM 119 CA GLY A 9 -5.376 -0.269 3.222 1.00 0.00 C ATOM 120 C GLY A 9 -6.499 0.609 2.687 1.00 0.00 C ATOM 121 O GLY A 9 -7.075 0.331 1.638 1.00 0.00 O ATOM 0 H GLY A 9 -5.843 -2.077 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.128 0.037 4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.481 -0.122 2.618 1.00 0.00 H new ATOM 125 N CYS A 10 -6.809 1.673 3.420 1.00 0.00 N ATOM 126 CA CYS A 10 -7.825 2.624 3.006 1.00 0.00 C ATOM 127 C CYS A 10 -7.277 3.594 1.991 1.00 0.00 C ATOM 128 O CYS A 10 -6.353 4.339 2.312 1.00 0.00 O ATOM 129 CB CYS A 10 -8.338 3.380 4.224 1.00 0.00 C ATOM 130 SG CYS A 10 -9.032 2.240 5.418 1.00 0.00 S ATOM 0 H CYS A 10 -6.365 1.896 4.311 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.645 2.076 2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.524 3.943 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.095 4.103 3.919 1.00 0.00 H new ATOM 135 N LEU A 11 -7.860 3.599 0.795 1.00 0.00 N ATOM 136 CA LEU A 11 -7.429 4.495 -0.276 1.00 0.00 C ATOM 137 C LEU A 11 -8.596 5.189 -0.938 1.00 0.00 C ATOM 138 O LEU A 11 -9.690 4.673 -0.878 1.00 0.00 O ATOM 139 CB LEU A 11 -6.656 3.701 -1.333 1.00 0.00 C ATOM 140 CG LEU A 11 -5.219 3.375 -0.907 1.00 0.00 C ATOM 141 CD1 LEU A 11 -4.543 2.579 -2.011 1.00 0.00 C ATOM 142 CD2 LEU A 11 -4.429 4.654 -0.603 1.00 0.00 C ATOM 0 H LEU A 11 -8.637 2.989 0.542 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.791 5.257 0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.187 2.772 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.633 4.270 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.245 2.782 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.521 2.343 -1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.094 1.654 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.529 3.168 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.414 4.392 -0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.394 5.281 -1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.916 5.199 0.205 1.00 0.00 H new ATOM 154 N PRO A 12 -8.427 6.363 -1.555 1.00 0.00 N ATOM 155 CA PRO A 12 -9.488 7.095 -2.239 1.00 0.00 C ATOM 156 C PRO A 12 -9.988 6.309 -3.427 1.00 0.00 C ATOM 157 O PRO A 12 -9.190 5.754 -4.152 1.00 0.00 O ATOM 158 CB PRO A 12 -8.864 8.431 -2.639 1.00 0.00 C ATOM 159 CG PRO A 12 -7.377 8.135 -2.700 1.00 0.00 C ATOM 160 CD PRO A 12 -7.156 7.027 -1.691 1.00 0.00 C ATOM 0 HA PRO A 12 -10.362 7.256 -1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.242 8.777 -3.601 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.087 9.210 -1.910 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.077 7.823 -3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.788 9.018 -2.452 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.387 6.334 -2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.820 7.429 -0.735 1.00 0.00 H new ATOM 168 N GLN A 13 -11.296 6.321 -3.685 1.00 0.00 N ATOM 169 CA GLN A 13 -11.912 5.651 -4.847 1.00 0.00 C ATOM 170 C GLN A 13 -11.212 5.995 -6.163 1.00 0.00 C ATOM 171 O GLN A 13 -11.252 5.208 -7.097 1.00 0.00 O ATOM 172 CB GLN A 13 -13.387 6.055 -4.987 1.00 0.00 C ATOM 173 CG GLN A 13 -13.661 7.461 -4.434 1.00 0.00 C ATOM 174 CD GLN A 13 -15.034 7.954 -4.831 1.00 0.00 C ATOM 175 OE1 GLN A 13 -15.196 8.702 -5.774 1.00 0.00 O ATOM 176 NE2 GLN A 13 -16.053 7.514 -4.132 1.00 0.00 N ATOM 0 H GLN A 13 -11.972 6.800 -3.090 1.00 0.00 H new ATOM 0 HA GLN A 13 -11.815 4.581 -4.661 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -13.673 6.018 -6.038 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -14.011 5.332 -4.461 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -13.578 7.448 -3.347 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -12.904 8.153 -4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -15.897 6.886 -3.343 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -17.001 7.800 -4.377 1.00 0.00 H new ATOM 185 N SER A 14 -10.658 7.204 -6.251 1.00 0.00 N ATOM 186 CA SER A 14 -9.828 7.603 -7.381 1.00 0.00 C ATOM 187 C SER A 14 -8.509 6.829 -7.496 1.00 0.00 C ATOM 188 O SER A 14 -8.166 6.400 -8.590 1.00 0.00 O ATOM 189 CB SER A 14 -9.528 9.091 -7.259 1.00 0.00 C ATOM 190 OG SER A 14 -8.899 9.574 -8.423 1.00 0.00 O ATOM 0 H SER A 14 -10.773 7.929 -5.543 1.00 0.00 H new ATOM 0 HA SER A 14 -10.393 7.373 -8.284 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.454 9.640 -7.087 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.887 9.267 -6.395 1.00 0.00 H new ATOM 0 HG SER A 14 -8.717 10.532 -8.323 1.00 0.00 H new ATOM 196 N ASP A 15 -7.801 6.639 -6.378 1.00 0.00 N ATOM 197 CA ASP A 15 -6.590 5.814 -6.320 1.00 0.00 C ATOM 198 C ASP A 15 -6.896 4.314 -6.470 1.00 0.00 C ATOM 199 O ASP A 15 -6.277 3.622 -7.273 1.00 0.00 O ATOM 200 CB ASP A 15 -5.853 6.075 -5.005 1.00 0.00 C ATOM 201 CG ASP A 15 -4.544 5.309 -4.892 1.00 0.00 C ATOM 202 OD1 ASP A 15 -4.595 4.064 -4.893 1.00 0.00 O ATOM 203 OD2 ASP A 15 -3.522 6.001 -4.732 1.00 0.00 O ATOM 0 H ASP A 15 -8.054 7.056 -5.482 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.957 6.096 -7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.651 7.142 -4.914 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.500 5.801 -4.172 1.00 0.00 H new ATOM 208 N CYS A 16 -7.890 3.816 -5.724 1.00 0.00 N ATOM 209 CA CYS A 16 -8.239 2.412 -5.763 1.00 0.00 C ATOM 210 C CYS A 16 -9.228 2.097 -6.902 1.00 0.00 C ATOM 211 O CYS A 16 -10.330 2.650 -6.969 1.00 0.00 O ATOM 212 CB CYS A 16 -8.816 1.975 -4.421 1.00 0.00 C ATOM 213 SG CYS A 16 -8.876 0.188 -4.238 1.00 0.00 S ATOM 0 H CYS A 16 -8.460 4.375 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.326 1.850 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.214 2.398 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.822 2.381 -4.314 1.00 0.00 H new ATOM 218 N PRO A 17 -8.935 1.100 -7.741 1.00 0.00 N ATOM 219 CA PRO A 17 -9.810 0.727 -8.838 1.00 0.00 C ATOM 220 C PRO A 17 -11.127 0.181 -8.320 1.00 0.00 C ATOM 221 O PRO A 17 -11.133 -0.575 -7.349 1.00 0.00 O ATOM 222 CB PRO A 17 -9.032 -0.336 -9.608 1.00 0.00 C ATOM 223 CG PRO A 17 -8.071 -0.928 -8.582 1.00 0.00 C ATOM 224 CD PRO A 17 -7.792 0.220 -7.631 1.00 0.00 C ATOM 0 HA PRO A 17 -10.070 1.578 -9.468 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -9.697 -1.098 -10.014 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.494 0.099 -10.450 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.516 -1.777 -8.063 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.156 -1.287 -9.053 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -7.670 -0.138 -6.609 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.871 0.737 -7.900 1.00 0.00 H new ATOM 232 N GLN A 18 -12.230 0.463 -9.031 1.00 0.00 N ATOM 233 CA GLN A 18 -13.552 -0.107 -8.729 1.00 0.00 C ATOM 234 C GLN A 18 -13.566 -1.635 -8.603 1.00 0.00 C ATOM 235 O GLN A 18 -14.477 -2.185 -7.997 1.00 0.00 O ATOM 236 CB GLN A 18 -14.604 0.356 -9.745 1.00 0.00 C ATOM 237 CG GLN A 18 -14.346 -0.248 -11.135 1.00 0.00 C ATOM 238 CD GLN A 18 -15.536 -0.054 -12.060 1.00 0.00 C ATOM 239 OE1 GLN A 18 -16.627 -0.545 -11.839 1.00 0.00 O ATOM 240 NE2 GLN A 18 -15.362 0.705 -13.117 1.00 0.00 N ATOM 0 H GLN A 18 -12.230 1.094 -9.833 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.808 0.279 -7.742 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.597 0.067 -9.400 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -14.593 1.444 -9.812 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.463 0.215 -11.575 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.132 -1.312 -11.036 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.448 1.117 -13.304 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -16.141 0.882 -13.751 1.00 0.00 H new ATOM 249 N GLU A 19 -12.548 -2.290 -9.158 1.00 0.00 N ATOM 250 CA GLU A 19 -12.371 -3.732 -9.073 1.00 0.00 C ATOM 251 C GLU A 19 -11.801 -4.184 -7.716 1.00 0.00 C ATOM 252 O GLU A 19 -12.121 -5.259 -7.202 1.00 0.00 O ATOM 253 CB GLU A 19 -11.463 -4.180 -10.231 1.00 0.00 C ATOM 254 CG GLU A 19 -9.957 -4.050 -9.929 1.00 0.00 C ATOM 255 CD GLU A 19 -9.120 -3.875 -11.188 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.413 -2.895 -11.911 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.198 -4.696 -11.379 1.00 0.00 O ATOM 0 H GLU A 19 -11.812 -1.822 -9.688 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.349 -4.206 -9.155 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.687 -5.219 -10.474 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.699 -3.588 -11.115 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.795 -3.198 -9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.620 -4.937 -9.394 1.00 0.00 H new ATOM 264 N ALA A 20 -10.904 -3.380 -7.143 1.00 0.00 N ATOM 265 CA ALA A 20 -10.282 -3.669 -5.877 1.00 0.00 C ATOM 266 C ALA A 20 -11.151 -3.207 -4.737 1.00 0.00 C ATOM 267 O ALA A 20 -11.048 -3.836 -3.696 1.00 0.00 O ATOM 268 CB ALA A 20 -8.917 -3.009 -5.769 1.00 0.00 C ATOM 0 H ALA A 20 -10.594 -2.503 -7.561 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.155 -4.750 -5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.474 -3.246 -4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.270 -3.378 -6.565 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.027 -1.929 -5.862 1.00 0.00 H new ATOM 274 N ARG A 21 -11.980 -2.166 -4.933 1.00 0.00 N ATOM 275 CA ARG A 21 -12.894 -1.632 -3.920 1.00 0.00 C ATOM 276 C ARG A 21 -13.610 -2.763 -3.194 1.00 0.00 C ATOM 277 O ARG A 21 -14.296 -3.569 -3.814 1.00 0.00 O ATOM 278 CB ARG A 21 -13.933 -0.709 -4.550 1.00 0.00 C ATOM 279 CG ARG A 21 -13.309 0.568 -5.116 1.00 0.00 C ATOM 280 CD ARG A 21 -14.405 1.498 -5.636 1.00 0.00 C ATOM 281 NE ARG A 21 -13.859 2.533 -6.535 1.00 0.00 N ATOM 282 CZ ARG A 21 -14.575 3.175 -7.438 1.00 0.00 C ATOM 283 NH1 ARG A 21 -15.858 2.953 -7.572 1.00 0.00 N ATOM 284 NH2 ARG A 21 -14.018 4.056 -8.215 1.00 0.00 N ATOM 0 H ARG A 21 -12.031 -1.665 -5.820 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.296 -1.062 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.452 -1.241 -5.347 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -14.681 -0.445 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.729 1.072 -4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.619 0.319 -5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.157 0.914 -6.167 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.908 1.975 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.869 2.766 -6.453 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.323 2.272 -6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -16.393 3.461 -8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.021 4.255 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.578 4.549 -8.911 1.00 0.00 H new ATOM 298 N LEU A 22 -13.419 -2.835 -1.885 1.00 0.00 N ATOM 299 CA LEU A 22 -14.016 -3.890 -1.076 1.00 0.00 C ATOM 300 C LEU A 22 -15.214 -3.317 -0.322 1.00 0.00 C ATOM 301 O LEU A 22 -15.460 -2.108 -0.323 1.00 0.00 O ATOM 302 CB LEU A 22 -12.987 -4.467 -0.099 1.00 0.00 C ATOM 303 CG LEU A 22 -11.596 -4.810 -0.672 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.495 -4.650 0.374 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.589 -6.224 -1.268 1.00 0.00 C ATOM 0 H LEU A 22 -12.852 -2.172 -1.357 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.349 -4.701 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.853 -3.753 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.406 -5.373 0.339 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.386 -4.099 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.532 -4.901 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.474 -3.619 0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.692 -5.316 1.214 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.599 -6.446 -1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.838 -6.947 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.325 -6.285 -2.070 1.00 0.00 H new ATOM 317 N SER A 23 -15.880 -4.179 0.435 1.00 0.00 N ATOM 318 CA SER A 23 -17.056 -3.832 1.237 1.00 0.00 C ATOM 319 C SER A 23 -16.823 -4.132 2.708 1.00 0.00 C ATOM 320 O SER A 23 -17.746 -4.454 3.447 1.00 0.00 O ATOM 321 CB SER A 23 -18.302 -4.551 0.713 1.00 0.00 C ATOM 322 OG SER A 23 -18.049 -5.936 0.532 1.00 0.00 O ATOM 0 H SER A 23 -15.616 -5.161 0.513 1.00 0.00 H new ATOM 0 HA SER A 23 -17.225 -2.759 1.144 1.00 0.00 H new ATOM 0 HB2 SER A 23 -19.126 -4.416 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.612 -4.107 -0.233 1.00 0.00 H new ATOM 0 HG SER A 23 -18.859 -6.376 0.198 1.00 0.00 H new ATOM 328 N TYR A 24 -15.566 -4.035 3.145 1.00 0.00 N ATOM 329 CA TYR A 24 -15.241 -4.250 4.545 1.00 0.00 C ATOM 330 C TYR A 24 -15.797 -3.118 5.401 1.00 0.00 C ATOM 331 O TYR A 24 -15.926 -3.289 6.584 1.00 0.00 O ATOM 332 CB TYR A 24 -13.725 -4.350 4.715 1.00 0.00 C ATOM 333 CG TYR A 24 -13.156 -5.648 4.222 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.269 -6.812 4.999 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.533 -5.689 2.972 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.785 -8.028 4.484 1.00 0.00 C ATOM 337 CE2 TYR A 24 -12.045 -6.901 2.457 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.189 -8.078 3.209 1.00 0.00 C ATOM 339 OH TYR A 24 -11.658 -9.243 2.763 1.00 0.00 O ATOM 0 H TYR A 24 -14.767 -3.811 2.551 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.697 -5.184 4.874 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.251 -3.527 4.179 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.476 -4.229 5.769 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.721 -6.774 5.979 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.426 -4.781 2.397 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.871 -8.931 5.071 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.563 -6.928 1.491 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.682 -9.164 2.724 1.00 0.00 H new ATOM 349 N GLY A 25 -16.130 -1.951 4.854 1.00 0.00 N ATOM 350 CA GLY A 25 -16.700 -0.856 5.644 1.00 0.00 C ATOM 351 C GLY A 25 -15.758 -0.414 6.765 1.00 0.00 C ATOM 352 O GLY A 25 -16.129 -0.315 7.930 1.00 0.00 O ATOM 0 H GLY A 25 -16.015 -1.736 3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -16.911 -0.009 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.651 -1.173 6.072 1.00 0.00 H new ATOM 356 N GLY A 26 -14.496 -0.170 6.418 1.00 0.00 N ATOM 357 CA GLY A 26 -13.497 0.242 7.394 1.00 0.00 C ATOM 358 C GLY A 26 -12.522 1.249 6.839 1.00 0.00 C ATOM 359 O GLY A 26 -11.343 1.131 7.140 1.00 0.00 O ATOM 0 H GLY A 26 -14.143 -0.252 5.465 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.998 0.668 8.263 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.950 -0.635 7.740 1.00 0.00 H new ATOM 363 N CYS A 27 -12.993 2.160 5.988 1.00 0.00 N ATOM 364 CA CYS A 27 -12.168 3.206 5.400 1.00 0.00 C ATOM 365 C CYS A 27 -12.950 4.493 5.222 1.00 0.00 C ATOM 366 O CYS A 27 -14.154 4.451 4.986 1.00 0.00 O ATOM 367 CB CYS A 27 -11.632 2.713 4.055 1.00 0.00 C ATOM 368 SG CYS A 27 -10.443 1.379 4.246 1.00 0.00 S ATOM 0 H CYS A 27 -13.967 2.190 5.687 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.338 3.424 6.072 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -12.463 2.371 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.163 3.543 3.527 1.00 0.00 H new ATOM 373 N SER A 28 -12.246 5.624 5.272 1.00 0.00 N ATOM 374 CA SER A 28 -12.865 6.937 5.079 1.00 0.00 C ATOM 375 C SER A 28 -13.453 7.079 3.679 1.00 0.00 C ATOM 376 O SER A 28 -14.549 7.598 3.514 1.00 0.00 O ATOM 377 CB SER A 28 -11.841 8.049 5.331 1.00 0.00 C ATOM 378 OG SER A 28 -10.676 7.831 4.551 1.00 0.00 O ATOM 0 H SER A 28 -11.241 5.658 5.445 1.00 0.00 H new ATOM 0 HA SER A 28 -13.680 7.027 5.797 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.277 9.017 5.084 1.00 0.00 H new ATOM 0 HB3 SER A 28 -11.579 8.078 6.389 1.00 0.00 H new ATOM 0 HG SER A 28 -10.030 8.549 4.720 1.00 0.00 H new ATOM 384 N THR A 29 -12.714 6.627 2.666 1.00 0.00 N ATOM 385 CA THR A 29 -13.133 6.727 1.266 1.00 0.00 C ATOM 386 C THR A 29 -13.565 5.357 0.759 1.00 0.00 C ATOM 387 O THR A 29 -14.755 5.118 0.586 1.00 0.00 O ATOM 388 CB THR A 29 -12.014 7.314 0.405 1.00 0.00 C ATOM 389 OG1 THR A 29 -10.851 6.578 0.687 1.00 0.00 O ATOM 390 CG2 THR A 29 -11.587 8.713 0.811 1.00 0.00 C ATOM 0 H THR A 29 -11.806 6.180 2.792 1.00 0.00 H new ATOM 0 HA THR A 29 -13.985 7.404 1.197 1.00 0.00 H new ATOM 0 HB THR A 29 -12.388 7.300 -0.619 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.675 5.950 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.790 9.056 0.151 1.00 0.00 H new ATOM 0 HG22 THR A 29 -12.438 9.390 0.735 1.00 0.00 H new ATOM 0 HG23 THR A 29 -11.226 8.699 1.839 1.00 0.00 H new ATOM 398 N VAL A 30 -12.614 4.459 0.496 1.00 0.00 N ATOM 399 CA VAL A 30 -12.854 3.118 -0.004 1.00 0.00 C ATOM 400 C VAL A 30 -11.746 2.152 0.435 1.00 0.00 C ATOM 401 O VAL A 30 -10.572 2.488 0.584 1.00 0.00 O ATOM 402 CB VAL A 30 -13.043 3.146 -1.529 1.00 0.00 C ATOM 403 CG1 VAL A 30 -11.761 3.418 -2.297 1.00 0.00 C ATOM 404 CG2 VAL A 30 -13.579 1.812 -1.993 1.00 0.00 C ATOM 0 H VAL A 30 -11.623 4.659 0.632 1.00 0.00 H new ATOM 0 HA VAL A 30 -13.778 2.740 0.433 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.735 3.963 -1.732 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -11.972 3.423 -3.366 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -11.359 4.387 -2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.031 2.639 -2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.714 1.830 -3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.873 1.024 -1.728 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -14.537 1.617 -1.511 1.00 0.00 H new ATOM 414 N CYS A 31 -12.132 0.918 0.707 1.00 0.00 N ATOM 415 CA CYS A 31 -11.145 -0.094 1.051 1.00 0.00 C ATOM 416 C CYS A 31 -10.473 -0.652 -0.200 1.00 0.00 C ATOM 417 O CYS A 31 -11.178 -1.082 -1.117 1.00 0.00 O ATOM 418 CB CYS A 31 -11.843 -1.184 1.839 1.00 0.00 C ATOM 419 SG CYS A 31 -10.770 -2.085 2.980 1.00 0.00 S ATOM 0 H CYS A 31 -13.100 0.595 0.698 1.00 0.00 H new ATOM 0 HA CYS A 31 -10.354 0.347 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.662 -0.739 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -12.287 -1.893 1.140 1.00 0.00 H new ATOM 424 N CYS A 32 -9.141 -0.657 -0.218 1.00 0.00 N ATOM 425 CA CYS A 32 -8.364 -1.213 -1.314 1.00 0.00 C ATOM 426 C CYS A 32 -7.717 -2.541 -0.940 1.00 0.00 C ATOM 427 O CYS A 32 -7.181 -2.711 0.161 1.00 0.00 O ATOM 428 CB CYS A 32 -7.302 -0.204 -1.744 1.00 0.00 C ATOM 429 SG CYS A 32 -7.023 -0.232 -3.522 1.00 0.00 S ATOM 0 H CYS A 32 -8.571 -0.272 0.535 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.042 -1.412 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.610 0.797 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.367 -0.420 -1.227 1.00 0.00 H new ATOM 434 N ASP A 33 -7.757 -3.483 -1.875 1.00 0.00 N ATOM 435 CA ASP A 33 -7.188 -4.798 -1.666 1.00 0.00 C ATOM 436 C ASP A 33 -5.681 -4.809 -1.938 1.00 0.00 C ATOM 437 O ASP A 33 -5.241 -4.825 -3.086 1.00 0.00 O ATOM 438 CB ASP A 33 -7.906 -5.827 -2.539 1.00 0.00 C ATOM 439 CG ASP A 33 -7.718 -7.216 -1.982 1.00 0.00 C ATOM 440 OD1 ASP A 33 -6.757 -7.339 -1.192 1.00 0.00 O ATOM 441 OD2 ASP A 33 -8.494 -8.097 -2.415 1.00 0.00 O ATOM 0 H ASP A 33 -8.183 -3.353 -2.792 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.330 -5.065 -0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.969 -5.590 -2.591 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.519 -5.782 -3.557 1.00 0.00 H new ATOM 446 N LEU A 34 -4.860 -4.844 -0.893 1.00 0.00 N ATOM 447 CA LEU A 34 -3.407 -4.882 -1.055 1.00 0.00 C ATOM 448 C LEU A 34 -2.966 -6.190 -1.728 1.00 0.00 C ATOM 449 O LEU A 34 -1.993 -6.223 -2.467 1.00 0.00 O ATOM 450 CB LEU A 34 -2.742 -4.768 0.319 1.00 0.00 C ATOM 451 CG LEU A 34 -3.139 -3.506 1.105 1.00 0.00 C ATOM 452 CD1 LEU A 34 -2.982 -3.777 2.591 1.00 0.00 C ATOM 453 CD2 LEU A 34 -2.258 -2.319 0.737 1.00 0.00 C ATOM 0 H LEU A 34 -5.175 -4.847 0.077 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.105 -4.048 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.999 -5.647 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.660 -4.777 0.189 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.172 -3.265 0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.262 -2.887 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.627 -4.607 2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.944 -4.032 2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.567 -1.445 1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.218 -2.554 0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.358 -2.108 -0.328 1.00 0.00 H new ATOM 465 N SER A 35 -3.697 -7.287 -1.522 1.00 0.00 N ATOM 466 CA SER A 35 -3.350 -8.559 -2.159 1.00 0.00 C ATOM 467 C SER A 35 -3.342 -8.470 -3.682 1.00 0.00 C ATOM 468 O SER A 35 -2.512 -9.103 -4.332 1.00 0.00 O ATOM 469 CB SER A 35 -4.321 -9.656 -1.720 1.00 0.00 C ATOM 470 OG SER A 35 -5.592 -9.562 -2.309 1.00 0.00 O ATOM 0 H SER A 35 -4.524 -7.321 -0.926 1.00 0.00 H new ATOM 0 HA SER A 35 -2.338 -8.804 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.890 -10.627 -1.963 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.430 -9.618 -0.636 1.00 0.00 H new ATOM 0 HG SER A 35 -6.151 -8.952 -1.785 1.00 0.00 H new ATOM 548 N LYS A 41 2.685 -2.497 2.341 1.00 0.00 N ATOM 549 CA LYS A 41 2.560 -2.556 3.798 1.00 0.00 C ATOM 550 C LYS A 41 2.443 -3.988 4.279 1.00 0.00 C ATOM 551 O LYS A 41 3.013 -4.320 5.301 1.00 0.00 O ATOM 552 CB LYS A 41 1.328 -1.789 4.270 1.00 0.00 C ATOM 553 CG LYS A 41 1.315 -0.330 3.790 1.00 0.00 C ATOM 554 CD LYS A 41 2.034 0.579 4.790 1.00 0.00 C ATOM 555 CE LYS A 41 1.831 2.048 4.414 1.00 0.00 C ATOM 556 NZ LYS A 41 0.486 2.534 4.826 1.00 0.00 N ATOM 0 HA LYS A 41 3.460 -2.103 4.213 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.431 -2.293 3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.289 -1.809 5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.798 -0.259 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.286 0.006 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.653 0.398 5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.098 0.344 4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.600 2.656 4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.949 2.169 3.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.405 3.550 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.247 2.014 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.358 2.378 5.846 1.00 0.00 H new ATOM 570 N GLY A 42 1.691 -4.828 3.554 1.00 0.00 N ATOM 571 CA GLY A 42 1.506 -6.239 3.905 1.00 0.00 C ATOM 572 C GLY A 42 2.827 -6.982 4.091 1.00 0.00 C ATOM 573 O GLY A 42 2.925 -7.863 4.936 1.00 0.00 O ATOM 0 H GLY A 42 1.195 -4.546 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.924 -6.306 4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.926 -6.730 3.124 1.00 0.00 H new ATOM 577 N LYS A 43 3.871 -6.586 3.351 1.00 0.00 N ATOM 578 CA LYS A 43 5.235 -7.107 3.510 1.00 0.00 C ATOM 579 C LYS A 43 5.987 -6.533 4.716 1.00 0.00 C ATOM 580 O LYS A 43 7.198 -6.687 4.801 1.00 0.00 O ATOM 581 CB LYS A 43 6.026 -6.885 2.211 1.00 0.00 C ATOM 582 CG LYS A 43 5.593 -7.838 1.086 1.00 0.00 C ATOM 583 CD LYS A 43 6.198 -9.233 1.313 1.00 0.00 C ATOM 584 CE LYS A 43 6.136 -10.042 0.015 1.00 0.00 C ATOM 585 NZ LYS A 43 6.418 -11.475 0.272 1.00 0.00 N ATOM 0 H LYS A 43 3.791 -5.885 2.615 1.00 0.00 H new ATOM 0 HA LYS A 43 5.142 -8.174 3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.893 -5.855 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.089 -7.022 2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.506 -7.905 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.916 -7.445 0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.232 -9.141 1.646 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.654 -9.752 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.150 -9.937 -0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.858 -9.647 -0.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.370 -12.004 -0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.368 -11.574 0.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.713 -11.854 0.936 1.00 0.00 H new ATOM 599 N GLY A 44 5.288 -5.886 5.642 1.00 0.00 N ATOM 600 CA GLY A 44 5.880 -5.245 6.808 1.00 0.00 C ATOM 601 C GLY A 44 6.810 -4.097 6.422 1.00 0.00 C ATOM 602 O GLY A 44 7.837 -3.880 7.061 1.00 0.00 O ATOM 0 H GLY A 44 4.273 -5.791 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.088 -4.868 7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.437 -5.984 7.384 1.00 0.00 H new ATOM 606 N GLY A 45 6.489 -3.402 5.330 1.00 0.00 N ATOM 607 CA GLY A 45 7.272 -2.274 4.865 1.00 0.00 C ATOM 608 C GLY A 45 6.678 -0.931 5.258 1.00 0.00 C ATOM 609 O GLY A 45 5.607 -0.840 5.868 1.00 0.00 O ATOM 0 H GLY A 45 5.678 -3.611 4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.282 -2.350 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.358 -2.322 3.779 1.00 0.00 H new ATOM 613 N GLU A 46 7.367 0.140 4.870 1.00 0.00 N ATOM 614 CA GLU A 46 6.918 1.507 5.106 1.00 0.00 C ATOM 615 C GLU A 46 7.347 2.453 3.967 1.00 0.00 C ATOM 616 O GLU A 46 8.354 2.269 3.279 1.00 0.00 O ATOM 617 CB GLU A 46 7.454 1.956 6.478 1.00 0.00 C ATOM 618 CG GLU A 46 7.020 3.379 6.861 1.00 0.00 C ATOM 619 CD GLU A 46 7.696 3.857 8.143 1.00 0.00 C ATOM 620 OE1 GLU A 46 7.359 3.292 9.206 1.00 0.00 O ATOM 621 OE2 GLU A 46 8.553 4.763 8.021 1.00 0.00 O ATOM 0 H GLU A 46 8.259 0.081 4.379 1.00 0.00 H new ATOM 0 HA GLU A 46 5.829 1.545 5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.108 1.260 7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.543 1.905 6.470 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.261 4.063 6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.938 3.406 6.990 1.00 0.00 H new ATOM 628 N CYS A 47 6.582 3.529 3.780 1.00 0.00 N ATOM 629 CA CYS A 47 6.952 4.592 2.858 1.00 0.00 C ATOM 630 C CYS A 47 8.187 5.381 3.310 1.00 0.00 C ATOM 631 O CYS A 47 8.278 5.850 4.443 1.00 0.00 O ATOM 632 CB CYS A 47 5.770 5.542 2.676 1.00 0.00 C ATOM 633 SG CYS A 47 4.534 4.977 1.476 1.00 0.00 S ATOM 0 H CYS A 47 5.696 3.684 4.261 1.00 0.00 H new ATOM 0 HA CYS A 47 7.213 4.118 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.283 5.686 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.147 6.515 2.361 1.00 0.00 H new ATOM 638 N ASN A 48 9.125 5.567 2.387 1.00 0.00 N ATOM 639 CA ASN A 48 10.348 6.312 2.625 1.00 0.00 C ATOM 640 C ASN A 48 10.596 7.354 1.529 1.00 0.00 C ATOM 641 O ASN A 48 10.310 7.133 0.348 1.00 0.00 O ATOM 642 CB ASN A 48 11.531 5.336 2.750 1.00 0.00 C ATOM 643 CG ASN A 48 11.554 4.625 4.089 1.00 0.00 C ATOM 644 OD1 ASN A 48 12.413 4.878 4.921 1.00 0.00 O ATOM 645 ND2 ASN A 48 10.655 3.695 4.298 1.00 0.00 N ATOM 0 H ASN A 48 9.052 5.197 1.439 1.00 0.00 H new ATOM 0 HA ASN A 48 10.245 6.861 3.561 1.00 0.00 H new ATOM 0 HB2 ASN A 48 11.475 4.597 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 48 12.465 5.882 2.615 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.663 3.165 5.169 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.948 3.501 3.589 1.00 0.00 H new ATOM 652 N PRO A 49 11.240 8.474 1.900 1.00 0.00 N ATOM 653 CA PRO A 49 11.583 9.527 0.960 1.00 0.00 C ATOM 654 C PRO A 49 12.646 9.063 -0.033 1.00 0.00 C ATOM 655 O PRO A 49 13.513 8.242 0.279 1.00 0.00 O ATOM 656 CB PRO A 49 12.078 10.692 1.822 1.00 0.00 C ATOM 657 CG PRO A 49 12.572 10.021 3.099 1.00 0.00 C ATOM 658 CD PRO A 49 11.700 8.785 3.244 1.00 0.00 C ATOM 0 HA PRO A 49 10.729 9.819 0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.877 11.244 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.279 11.404 2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 49 13.627 9.756 3.025 1.00 0.00 H new ATOM 0 HG3 PRO A 49 12.469 10.682 3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.264 7.954 3.668 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.860 8.974 3.912 1.00 0.00 H new ATOM 666 N LEU A 50 12.635 9.657 -1.224 1.00 0.00 N ATOM 667 CA LEU A 50 13.641 9.381 -2.253 1.00 0.00 C ATOM 668 C LEU A 50 15.054 9.793 -1.818 1.00 0.00 C ATOM 669 O LEU A 50 16.027 9.273 -2.355 1.00 0.00 O ATOM 670 CB LEU A 50 13.301 10.112 -3.559 1.00 0.00 C ATOM 671 CG LEU A 50 11.833 10.002 -4.013 1.00 0.00 C ATOM 672 CD1 LEU A 50 11.538 11.053 -5.075 1.00 0.00 C ATOM 673 CD2 LEU A 50 11.545 8.609 -4.560 1.00 0.00 C ATOM 0 H LEU A 50 11.932 10.341 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 50 13.626 8.302 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 50 13.549 11.167 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 50 13.939 9.721 -4.351 1.00 0.00 H new ATOM 0 HG LEU A 50 11.188 10.175 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 50 10.498 10.969 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 50 11.713 12.047 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 50 12.192 10.897 -5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.503 8.550 -4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.194 8.412 -5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 50 11.731 7.867 -3.783 1.00 0.00 H new ATOM 685 N ASP A 51 15.143 10.659 -0.812 1.00 0.00 N ATOM 686 CA ASP A 51 16.409 11.125 -0.253 1.00 0.00 C ATOM 687 C ASP A 51 16.989 10.110 0.744 1.00 0.00 C ATOM 688 O ASP A 51 18.145 10.202 1.158 1.00 0.00 O ATOM 689 CB ASP A 51 16.198 12.472 0.453 1.00 0.00 C ATOM 690 CG ASP A 51 15.625 13.527 -0.488 1.00 0.00 C ATOM 691 OD1 ASP A 51 14.376 13.540 -0.599 1.00 0.00 O ATOM 692 OD2 ASP A 51 16.437 14.270 -1.078 1.00 0.00 O ATOM 0 H ASP A 51 14.325 11.063 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 51 17.117 11.241 -1.073 1.00 0.00 H new ATOM 0 HB2 ASP A 51 15.524 12.336 1.299 1.00 0.00 H new ATOM 0 HB3 ASP A 51 17.148 12.823 0.856 1.00 0.00 H new ATOM 697 N ARG A 52 16.185 9.121 1.158 1.00 0.00 N ATOM 698 CA ARG A 52 16.614 8.049 2.050 1.00 0.00 C ATOM 699 C ARG A 52 17.059 6.832 1.245 1.00 0.00 C ATOM 700 O ARG A 52 16.373 6.380 0.322 1.00 0.00 O ATOM 701 CB ARG A 52 15.469 7.706 3.002 1.00 0.00 C ATOM 702 CG ARG A 52 15.846 6.651 4.050 1.00 0.00 C ATOM 703 CD ARG A 52 16.544 7.280 5.256 1.00 0.00 C ATOM 704 NE ARG A 52 15.667 8.225 5.970 1.00 0.00 N ATOM 705 CZ ARG A 52 15.998 8.888 7.059 1.00 0.00 C ATOM 706 NH1 ARG A 52 17.173 8.733 7.606 1.00 0.00 N ATOM 707 NH2 ARG A 52 15.159 9.718 7.606 1.00 0.00 N ATOM 0 H ARG A 52 15.207 9.047 0.876 1.00 0.00 H new ATOM 0 HA ARG A 52 17.471 8.377 2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.145 8.614 3.511 1.00 0.00 H new ATOM 0 HB3 ARG A 52 14.620 7.345 2.422 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.948 6.128 4.380 1.00 0.00 H new ATOM 0 HG3 ARG A 52 16.501 5.906 3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 52 16.864 6.494 5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 52 17.443 7.799 4.924 1.00 0.00 H new ATOM 0 HE ARG A 52 14.732 8.377 5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 52 17.849 8.092 7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 52 17.416 9.253 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.238 9.859 7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 52 15.422 10.228 8.449 1.00 0.00 H new ATOM 721 N GLN A 53 18.184 6.260 1.671 1.00 0.00 N ATOM 722 CA GLN A 53 18.723 5.042 1.079 1.00 0.00 C ATOM 723 C GLN A 53 18.106 3.803 1.721 1.00 0.00 C ATOM 724 O GLN A 53 18.168 3.637 2.941 1.00 0.00 O ATOM 725 CB GLN A 53 20.242 4.997 1.244 1.00 0.00 C ATOM 726 CG GLN A 53 20.920 6.205 0.584 1.00 0.00 C ATOM 727 CD GLN A 53 22.425 6.198 0.817 1.00 0.00 C ATOM 728 OE1 GLN A 53 23.117 5.218 0.610 1.00 0.00 O ATOM 729 NE2 GLN A 53 22.968 7.298 1.286 1.00 0.00 N ATOM 0 H GLN A 53 18.746 6.630 2.437 1.00 0.00 H new ATOM 0 HA GLN A 53 18.474 5.049 0.018 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.492 4.974 2.305 1.00 0.00 H new ATOM 0 HB3 GLN A 53 20.629 4.077 0.805 1.00 0.00 H new ATOM 0 HG2 GLN A 53 20.717 6.197 -0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 53 20.494 7.125 0.983 1.00 0.00 H new ATOM 0 HE21 GLN A 53 22.388 8.119 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 53 23.969 7.331 1.477 1.00 0.00 H new ATOM 738 N CYS A 54 17.498 2.950 0.899 1.00 0.00 N ATOM 739 CA CYS A 54 16.889 1.702 1.342 1.00 0.00 C ATOM 740 C CYS A 54 16.497 0.823 0.148 1.00 0.00 C ATOM 741 O CYS A 54 16.777 1.178 -0.994 1.00 0.00 O ATOM 742 CB CYS A 54 15.678 2.019 2.238 1.00 0.00 C ATOM 743 SG CYS A 54 14.091 2.110 1.405 1.00 0.00 S ATOM 0 H CYS A 54 17.415 3.110 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 54 17.615 1.134 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 54 15.616 1.257 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 54 15.859 2.970 2.738 1.00 0.00 H new ATOM 748 N LYS A 55 15.869 -0.322 0.427 1.00 0.00 N ATOM 749 CA LYS A 55 15.324 -1.216 -0.594 1.00 0.00 C ATOM 750 C LYS A 55 13.831 -1.011 -0.824 1.00 0.00 C ATOM 751 O LYS A 55 13.030 -1.453 -0.004 1.00 0.00 O ATOM 752 CB LYS A 55 15.612 -2.651 -0.166 1.00 0.00 C ATOM 753 CG LYS A 55 15.183 -3.653 -1.249 1.00 0.00 C ATOM 754 CD LYS A 55 15.478 -5.083 -0.790 1.00 0.00 C ATOM 755 CE LYS A 55 16.972 -5.398 -0.935 1.00 0.00 C ATOM 756 NZ LYS A 55 17.316 -6.676 -0.267 1.00 0.00 N ATOM 0 H LYS A 55 15.724 -0.657 1.379 1.00 0.00 H new ATOM 0 HA LYS A 55 15.805 -0.991 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.677 -2.765 0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.085 -2.868 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 55 14.119 -3.542 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.713 -3.445 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.174 -5.207 0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.893 -5.788 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 55 17.234 -5.455 -1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 55 17.561 -4.589 -0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 18.332 -6.865 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 17.087 -6.611 0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.770 -7.450 -0.697 1.00 0.00 H new ATOM 770 N GLU A 56 13.479 -0.447 -1.969 1.00 0.00 N ATOM 771 CA GLU A 56 12.091 -0.226 -2.350 1.00 0.00 C ATOM 772 C GLU A 56 11.707 -1.095 -3.546 1.00 0.00 C ATOM 773 O GLU A 56 12.454 -1.243 -4.516 1.00 0.00 O ATOM 774 CB GLU A 56 11.841 1.269 -2.588 1.00 0.00 C ATOM 775 CG GLU A 56 12.188 1.677 -4.023 1.00 0.00 C ATOM 776 CD GLU A 56 13.710 1.661 -4.292 1.00 0.00 C ATOM 777 OE1 GLU A 56 14.485 1.916 -3.335 1.00 0.00 O ATOM 778 OE2 GLU A 56 14.079 1.540 -5.475 1.00 0.00 O ATOM 0 H GLU A 56 14.152 -0.127 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 56 11.439 -0.533 -1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.795 1.500 -2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.438 1.854 -1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.692 1.001 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.799 2.676 -4.217 1.00 0.00 H new ATOM 785 N LEU A 57 10.522 -1.680 -3.491 1.00 0.00 N ATOM 786 CA LEU A 57 10.058 -2.454 -4.630 1.00 0.00 C ATOM 787 C LEU A 57 9.428 -1.567 -5.686 1.00 0.00 C ATOM 788 O LEU A 57 8.711 -0.637 -5.357 1.00 0.00 O ATOM 789 CB LEU A 57 9.081 -3.498 -4.131 1.00 0.00 C ATOM 790 CG LEU A 57 9.090 -4.870 -4.814 1.00 0.00 C ATOM 791 CD1 LEU A 57 8.377 -4.824 -6.155 1.00 0.00 C ATOM 792 CD2 LEU A 57 10.515 -5.367 -4.978 1.00 0.00 C ATOM 0 H LEU A 57 9.882 -1.638 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 57 10.907 -2.944 -5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.269 -3.652 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.076 -3.086 -4.221 1.00 0.00 H new ATOM 0 HG LEU A 57 8.548 -5.569 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.401 -5.812 -6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 57 7.341 -4.518 -6.006 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.876 -4.109 -6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.506 -6.342 -5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 57 11.078 -4.662 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.985 -5.454 -3.998 1.00 0.00 H new ATOM 804 N GLN A 58 9.600 -1.917 -6.955 1.00 0.00 N ATOM 805 CA GLN A 58 8.993 -1.182 -8.066 1.00 0.00 C ATOM 806 C GLN A 58 7.461 -1.293 -8.086 1.00 0.00 C ATOM 807 O GLN A 58 6.750 -0.331 -8.362 1.00 0.00 O ATOM 808 CB GLN A 58 9.547 -1.724 -9.394 1.00 0.00 C ATOM 809 CG GLN A 58 11.069 -1.578 -9.524 1.00 0.00 C ATOM 810 CD GLN A 58 11.518 -0.126 -9.391 1.00 0.00 C ATOM 811 OE1 GLN A 58 11.503 0.650 -10.333 1.00 0.00 O ATOM 812 NE2 GLN A 58 11.917 0.262 -8.200 1.00 0.00 N ATOM 0 H GLN A 58 10.163 -2.716 -7.246 1.00 0.00 H new ATOM 0 HA GLN A 58 9.245 -0.130 -7.932 1.00 0.00 H new ATOM 0 HB2 GLN A 58 9.281 -2.777 -9.487 1.00 0.00 H new ATOM 0 HB3 GLN A 58 9.067 -1.200 -10.220 1.00 0.00 H new ATOM 0 HG2 GLN A 58 11.558 -2.180 -8.758 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.389 -1.969 -10.489 1.00 0.00 H new ATOM 0 HE21 GLN A 58 11.923 -0.400 -7.424 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.220 1.225 -8.052 1.00 0.00 H new ATOM 821 N ALA A 59 6.940 -2.497 -7.841 1.00 0.00 N ATOM 822 CA ALA A 59 5.496 -2.711 -7.780 1.00 0.00 C ATOM 823 C ALA A 59 4.887 -2.137 -6.494 1.00 0.00 C ATOM 824 O ALA A 59 3.748 -1.681 -6.481 1.00 0.00 O ATOM 825 CB ALA A 59 5.203 -4.211 -7.890 1.00 0.00 C ATOM 0 H ALA A 59 7.497 -3.337 -7.682 1.00 0.00 H new ATOM 0 HA ALA A 59 5.035 -2.183 -8.615 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.126 -4.376 -7.845 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.589 -4.589 -8.837 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.685 -4.737 -7.066 1.00 0.00 H new ATOM 831 N GLU A 60 5.651 -2.162 -5.402 1.00 0.00 N ATOM 832 CA GLU A 60 5.199 -1.656 -4.114 1.00 0.00 C ATOM 833 C GLU A 60 5.268 -0.149 -4.059 1.00 0.00 C ATOM 834 O GLU A 60 4.352 0.468 -3.535 1.00 0.00 O ATOM 835 CB GLU A 60 6.027 -2.221 -2.966 1.00 0.00 C ATOM 836 CG GLU A 60 6.063 -3.761 -2.916 1.00 0.00 C ATOM 837 CD GLU A 60 7.107 -4.297 -1.921 1.00 0.00 C ATOM 838 OE1 GLU A 60 7.566 -3.521 -1.055 1.00 0.00 O ATOM 839 OE2 GLU A 60 7.468 -5.484 -2.076 1.00 0.00 O ATOM 0 H GLU A 60 6.600 -2.535 -5.390 1.00 0.00 H new ATOM 0 HA GLU A 60 4.164 -1.978 -4.005 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.047 -1.847 -3.049 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.626 -1.847 -2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.077 -4.135 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.283 -4.148 -3.911 1.00 0.00 H new ATOM 846 N SER A 61 6.314 0.456 -4.623 1.00 0.00 N ATOM 847 CA SER A 61 6.498 1.905 -4.697 1.00 0.00 C ATOM 848 C SER A 61 5.296 2.600 -5.308 1.00 0.00 C ATOM 849 O SER A 61 4.954 3.704 -4.879 1.00 0.00 O ATOM 850 CB SER A 61 7.754 2.272 -5.491 1.00 0.00 C ATOM 851 OG SER A 61 7.666 1.861 -6.836 1.00 0.00 O ATOM 0 H SER A 61 7.079 -0.064 -5.053 1.00 0.00 H new ATOM 0 HA SER A 61 6.613 2.250 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 61 7.906 3.351 -5.451 1.00 0.00 H new ATOM 0 HB3 SER A 61 8.625 1.809 -5.027 1.00 0.00 H new ATOM 0 HG SER A 61 7.208 0.996 -6.884 1.00 0.00 H new ATOM 857 N ALA A 62 4.620 1.925 -6.245 1.00 0.00 N ATOM 858 CA ALA A 62 3.403 2.427 -6.854 1.00 0.00 C ATOM 859 C ALA A 62 2.309 2.732 -5.830 1.00 0.00 C ATOM 860 O ALA A 62 1.539 3.661 -6.046 1.00 0.00 O ATOM 861 CB ALA A 62 2.889 1.417 -7.877 1.00 0.00 C ATOM 0 H ALA A 62 4.911 1.013 -6.597 1.00 0.00 H new ATOM 0 HA ALA A 62 3.651 3.369 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 62 1.975 1.795 -8.334 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.644 1.264 -8.648 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.681 0.469 -7.380 1.00 0.00 H new ATOM 867 N SER A 63 2.282 1.999 -4.710 1.00 0.00 N ATOM 868 CA SER A 63 1.339 2.229 -3.624 1.00 0.00 C ATOM 869 C SER A 63 1.506 3.619 -3.018 1.00 0.00 C ATOM 870 O SER A 63 0.525 4.321 -2.814 1.00 0.00 O ATOM 871 CB SER A 63 1.488 1.156 -2.537 1.00 0.00 C ATOM 872 OG SER A 63 2.449 1.453 -1.555 1.00 0.00 O ATOM 0 H SER A 63 2.922 1.224 -4.537 1.00 0.00 H new ATOM 0 HA SER A 63 0.336 2.166 -4.047 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.523 1.012 -2.051 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.751 0.210 -3.011 1.00 0.00 H new ATOM 0 HG SER A 63 3.343 1.242 -1.897 1.00 0.00 H new ATOM 878 N CYS A 64 2.739 3.982 -2.644 1.00 0.00 N ATOM 879 CA CYS A 64 3.023 5.269 -2.027 1.00 0.00 C ATOM 880 C CYS A 64 2.771 6.400 -3.028 1.00 0.00 C ATOM 881 O CYS A 64 2.357 7.492 -2.640 1.00 0.00 O ATOM 882 CB CYS A 64 4.475 5.295 -1.532 1.00 0.00 C ATOM 883 SG CYS A 64 4.671 6.315 -0.049 1.00 0.00 S ATOM 0 H CYS A 64 3.560 3.389 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 64 2.360 5.415 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.803 4.278 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.120 5.678 -2.323 1.00 0.00 H new ATOM 888 N GLY A 65 3.042 6.127 -4.308 1.00 0.00 N ATOM 889 CA GLY A 65 2.863 7.102 -5.367 1.00 0.00 C ATOM 890 C GLY A 65 4.182 7.738 -5.792 1.00 0.00 C ATOM 891 O GLY A 65 5.273 7.410 -5.323 1.00 0.00 O ATOM 0 H GLY A 65 3.390 5.224 -4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.400 6.620 -6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.178 7.880 -5.030 1.00 0.00 H new ATOM 895 N LYS A 66 4.091 8.662 -6.748 1.00 0.00 N ATOM 896 CA LYS A 66 5.271 9.374 -7.244 1.00 0.00 C ATOM 897 C LYS A 66 5.906 10.229 -6.149 1.00 0.00 C ATOM 898 O LYS A 66 5.224 10.725 -5.259 1.00 0.00 O ATOM 899 CB LYS A 66 4.898 10.264 -8.430 1.00 0.00 C ATOM 900 CG LYS A 66 4.280 9.447 -9.573 1.00 0.00 C ATOM 901 CD LYS A 66 4.307 10.249 -10.883 1.00 0.00 C ATOM 902 CE LYS A 66 3.187 11.296 -10.936 1.00 0.00 C ATOM 903 NZ LYS A 66 1.845 10.654 -10.957 1.00 0.00 N ATOM 0 H LYS A 66 3.215 8.935 -7.194 1.00 0.00 H new ATOM 0 HA LYS A 66 5.995 8.625 -7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 66 4.192 11.029 -8.105 1.00 0.00 H new ATOM 0 HB3 LYS A 66 5.786 10.783 -8.791 1.00 0.00 H new ATOM 0 HG2 LYS A 66 4.829 8.514 -9.699 1.00 0.00 H new ATOM 0 HG3 LYS A 66 3.253 9.181 -9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.272 10.745 -10.985 1.00 0.00 H new ATOM 0 HD3 LYS A 66 4.207 9.568 -11.728 1.00 0.00 H new ATOM 0 HE2 LYS A 66 3.263 11.956 -10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.309 11.917 -11.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 1.141 11.333 -11.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.868 9.822 -11.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 1.587 10.357 -9.994 1.00 0.00 H new ATOM 917 N GLY A 67 7.208 10.480 -6.279 1.00 0.00 N ATOM 918 CA GLY A 67 7.930 11.269 -5.280 1.00 0.00 C ATOM 919 C GLY A 67 8.155 10.533 -3.960 1.00 0.00 C ATOM 920 O GLY A 67 8.597 11.144 -2.993 1.00 0.00 O ATOM 0 H GLY A 67 7.780 10.153 -7.057 1.00 0.00 H new ATOM 0 HA2 GLY A 67 8.896 11.563 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.375 12.186 -5.084 1.00 0.00 H new ATOM 924 N GLN A 68 7.851 9.236 -3.913 1.00 0.00 N ATOM 925 CA GLN A 68 8.003 8.407 -2.729 1.00 0.00 C ATOM 926 C GLN A 68 8.464 7.006 -3.111 1.00 0.00 C ATOM 927 O GLN A 68 8.262 6.548 -4.237 1.00 0.00 O ATOM 928 CB GLN A 68 6.663 8.337 -1.986 1.00 0.00 C ATOM 929 CG GLN A 68 6.349 9.613 -1.191 1.00 0.00 C ATOM 930 CD GLN A 68 7.253 9.797 0.028 1.00 0.00 C ATOM 931 OE1 GLN A 68 7.720 8.863 0.659 1.00 0.00 O ATOM 932 NE2 GLN A 68 7.522 11.029 0.405 1.00 0.00 N ATOM 0 H GLN A 68 7.485 8.726 -4.717 1.00 0.00 H new ATOM 0 HA GLN A 68 8.759 8.849 -2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 68 5.864 8.158 -2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 68 6.675 7.486 -1.305 1.00 0.00 H new ATOM 0 HG2 GLN A 68 6.453 10.477 -1.847 1.00 0.00 H new ATOM 0 HG3 GLN A 68 5.310 9.584 -0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 68 7.137 11.817 -0.115 1.00 0.00 H new ATOM 0 HE22 GLN A 68 8.116 11.196 1.218 1.00 0.00 H new ATOM 941 N LYS A 69 9.080 6.313 -2.154 1.00 0.00 N ATOM 942 CA LYS A 69 9.582 4.951 -2.342 1.00 0.00 C ATOM 943 C LYS A 69 9.081 4.029 -1.242 1.00 0.00 C ATOM 944 O LYS A 69 9.327 4.274 -0.067 1.00 0.00 O ATOM 945 CB LYS A 69 11.111 4.966 -2.375 1.00 0.00 C ATOM 946 CG LYS A 69 11.649 5.181 -3.792 1.00 0.00 C ATOM 947 CD LYS A 69 13.111 4.768 -3.904 1.00 0.00 C ATOM 948 CE LYS A 69 14.116 5.797 -3.430 1.00 0.00 C ATOM 949 NZ LYS A 69 14.366 5.671 -1.968 1.00 0.00 N ATOM 0 H LYS A 69 9.246 6.684 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 69 9.208 4.569 -3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 69 11.481 5.757 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 69 11.492 4.024 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.052 4.606 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.545 6.231 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 69 13.257 3.852 -3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 69 13.325 4.530 -4.946 1.00 0.00 H new ATOM 0 HE2 LYS A 69 15.052 5.672 -3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 69 13.748 6.798 -3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 15.261 6.142 -1.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.587 6.118 -1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 14.425 4.665 -1.711 1.00 0.00 H new ATOM 963 N CYS A 70 8.361 2.977 -1.612 1.00 0.00 N ATOM 964 CA CYS A 70 7.871 1.992 -0.648 1.00 0.00 C ATOM 965 C CYS A 70 8.970 0.995 -0.267 1.00 0.00 C ATOM 966 O CYS A 70 9.292 0.115 -1.063 1.00 0.00 O ATOM 967 CB CYS A 70 6.658 1.261 -1.216 1.00 0.00 C ATOM 968 SG CYS A 70 6.140 -0.089 -0.121 1.00 0.00 S ATOM 0 H CYS A 70 8.101 2.781 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 70 7.573 2.520 0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 70 5.835 1.963 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.898 0.863 -2.202 1.00 0.00 H new ATOM 0 HG CYS A 70 4.991 -0.551 -0.516 1.00 0.00 H new ATOM 973 N CYS A 71 9.570 1.178 0.908 1.00 0.00 N ATOM 974 CA CYS A 71 10.564 0.251 1.430 1.00 0.00 C ATOM 975 C CYS A 71 9.936 -0.910 2.198 1.00 0.00 C ATOM 976 O CYS A 71 8.774 -0.845 2.592 1.00 0.00 O ATOM 977 CB CYS A 71 11.531 1.036 2.321 1.00 0.00 C ATOM 978 SG CYS A 71 13.224 0.496 2.255 1.00 0.00 S ATOM 0 H CYS A 71 9.379 1.971 1.521 1.00 0.00 H new ATOM 0 HA CYS A 71 11.098 -0.198 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.490 2.088 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 71 11.185 0.970 3.352 1.00 0.00 H new ATOM 983 N VAL A 72 10.742 -1.925 2.500 1.00 0.00 N ATOM 984 CA VAL A 72 10.323 -3.092 3.268 1.00 0.00 C ATOM 985 C VAL A 72 11.267 -3.356 4.425 1.00 0.00 C ATOM 986 O VAL A 72 12.485 -3.211 4.285 1.00 0.00 O ATOM 987 CB VAL A 72 10.160 -4.316 2.358 1.00 0.00 C ATOM 988 CG1 VAL A 72 11.518 -4.817 1.853 1.00 0.00 C ATOM 989 CG2 VAL A 72 9.448 -5.439 3.108 1.00 0.00 C ATOM 0 H VAL A 72 11.720 -1.959 2.213 1.00 0.00 H new ATOM 0 HA VAL A 72 9.345 -2.883 3.702 1.00 0.00 H new ATOM 0 HB VAL A 72 9.561 -4.015 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.370 -5.685 1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 72 12.010 -4.026 1.286 1.00 0.00 H new ATOM 0 HG13 VAL A 72 12.141 -5.096 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.338 -6.302 2.452 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.034 -5.721 3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 72 8.463 -5.097 3.426 1.00 0.00 H new ATOM 999 N TRP A 73 10.715 -3.819 5.544 1.00 0.00 N ATOM 1000 CA TRP A 73 11.491 -4.203 6.716 1.00 0.00 C ATOM 1001 C TRP A 73 11.262 -5.655 7.092 1.00 0.00 C ATOM 1002 O TRP A 73 10.504 -6.376 6.456 1.00 0.00 O ATOM 1003 CB TRP A 73 11.162 -3.265 7.879 1.00 0.00 C ATOM 1004 CG TRP A 73 11.196 -1.817 7.527 1.00 0.00 C ATOM 1005 CD1 TRP A 73 10.198 -0.925 7.727 1.00 0.00 C ATOM 1006 CD2 TRP A 73 12.271 -1.095 6.862 1.00 0.00 C ATOM 1007 NE1 TRP A 73 10.592 0.305 7.236 1.00 0.00 N ATOM 1008 CE2 TRP A 73 11.853 0.254 6.681 1.00 0.00 C ATOM 1009 CE3 TRP A 73 13.558 -1.450 6.395 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 12.676 1.215 6.079 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 14.384 -0.503 5.767 1.00 0.00 C ATOM 1012 CH2 TRP A 73 13.947 0.827 5.618 1.00 0.00 C ATOM 0 H TRP A 73 9.709 -3.938 5.662 1.00 0.00 H new ATOM 0 HA TRP A 73 12.550 -4.108 6.476 1.00 0.00 H new ATOM 0 HB2 TRP A 73 10.171 -3.511 8.260 1.00 0.00 H new ATOM 0 HB3 TRP A 73 11.869 -3.447 8.688 1.00 0.00 H new ATOM 0 HD1 TRP A 73 9.248 -1.140 8.194 1.00 0.00 H new ATOM 0 HE1 TRP A 73 10.020 1.148 7.279 1.00 0.00 H new ATOM 0 HE3 TRP A 73 13.910 -2.463 6.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 12.340 2.236 5.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 15.356 -0.796 5.398 1.00 0.00 H new ATOM 0 HH2 TRP A 73 14.592 1.554 5.147 1.00 0.00 H new