USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 302 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 72:sc= -0.164 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0979) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= 0.377 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0.0739 (180deg=0.0555) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl -168:sc= 0 (180deg=-0.0991) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.246 6.843 -5.803 1.00 0.00 N ATOM 2 CA LEU A 1 -11.178 5.805 -5.696 1.00 0.00 C ATOM 3 C LEU A 1 -9.793 6.463 -5.748 1.00 0.00 C ATOM 4 O LEU A 1 -9.206 6.623 -6.804 1.00 0.00 O ATOM 5 CB LEU A 1 -11.390 4.882 -6.903 1.00 0.00 C ATOM 6 CG LEU A 1 -11.425 3.423 -6.438 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.794 2.819 -6.761 1.00 0.00 C ATOM 8 CD2 LEU A 1 -10.333 2.633 -7.164 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.179 6.386 -5.767 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.158 7.514 -5.013 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.145 7.353 -6.704 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.230 5.255 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.323 5.135 -7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.587 5.024 -7.627 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.253 3.377 -5.363 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.821 1.781 -6.431 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.571 3.384 -6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.966 2.862 -7.836 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.356 1.594 -6.835 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.506 2.677 -8.239 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -9.359 3.065 -6.935 1.00 0.00 H new ATOM 22 N PHE A 2 -9.271 6.846 -4.610 1.00 0.00 N ATOM 23 CA PHE A 2 -7.922 7.496 -4.571 1.00 0.00 C ATOM 24 C PHE A 2 -6.832 6.425 -4.406 1.00 0.00 C ATOM 25 O PHE A 2 -6.901 5.379 -5.017 1.00 0.00 O ATOM 26 CB PHE A 2 -7.972 8.441 -3.364 1.00 0.00 C ATOM 27 CG PHE A 2 -9.058 9.474 -3.575 1.00 0.00 C ATOM 28 CD1 PHE A 2 -8.888 10.487 -4.528 1.00 0.00 C ATOM 29 CD2 PHE A 2 -10.238 9.412 -2.823 1.00 0.00 C ATOM 30 CE1 PHE A 2 -9.897 11.437 -4.728 1.00 0.00 C ATOM 31 CE2 PHE A 2 -11.246 10.363 -3.023 1.00 0.00 C ATOM 32 CZ PHE A 2 -11.076 11.375 -3.975 1.00 0.00 C ATOM 0 H PHE A 2 -9.722 6.737 -3.702 1.00 0.00 H new ATOM 0 HA PHE A 2 -7.686 8.039 -5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -8.166 7.875 -2.453 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -7.008 8.933 -3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.978 10.535 -5.108 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -10.370 8.631 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.766 12.217 -5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -12.155 10.316 -2.442 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.854 12.108 -4.129 1.00 0.00 H new ATOM 42 N GLU A 3 -5.828 6.667 -3.593 1.00 0.00 N ATOM 43 CA GLU A 3 -4.750 5.645 -3.412 1.00 0.00 C ATOM 44 C GLU A 3 -4.780 5.077 -1.989 1.00 0.00 C ATOM 45 O GLU A 3 -5.259 5.710 -1.066 1.00 0.00 O ATOM 46 CB GLU A 3 -3.440 6.390 -3.671 1.00 0.00 C ATOM 47 CG GLU A 3 -2.687 5.710 -4.822 1.00 0.00 C ATOM 48 CD GLU A 3 -3.086 6.344 -6.161 1.00 0.00 C ATOM 49 OE1 GLU A 3 -4.273 6.522 -6.388 1.00 0.00 O ATOM 50 OE2 GLU A 3 -2.193 6.637 -6.941 1.00 0.00 O ATOM 0 H GLU A 3 -5.711 7.523 -3.051 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.874 4.799 -4.088 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.644 7.431 -3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.826 6.392 -2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.612 5.807 -4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.912 4.644 -4.834 1.00 0.00 H new ATOM 57 N CYS A 4 -4.275 3.881 -1.812 1.00 0.00 N ATOM 58 CA CYS A 4 -4.273 3.254 -0.454 1.00 0.00 C ATOM 59 C CYS A 4 -3.102 3.785 0.378 1.00 0.00 C ATOM 60 O CYS A 4 -2.008 3.978 -0.120 1.00 0.00 O ATOM 61 CB CYS A 4 -4.118 1.751 -0.703 1.00 0.00 C ATOM 62 SG CYS A 4 -5.575 1.117 -1.577 1.00 0.00 S ATOM 0 H CYS A 4 -3.863 3.311 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.183 3.481 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.220 1.562 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.995 1.227 0.245 1.00 0.00 H new ATOM 67 N SER A 5 -3.330 4.024 1.643 1.00 0.00 N ATOM 68 CA SER A 5 -2.241 4.551 2.522 1.00 0.00 C ATOM 69 C SER A 5 -1.739 3.467 3.488 1.00 0.00 C ATOM 70 O SER A 5 -0.595 3.485 3.904 1.00 0.00 O ATOM 71 CB SER A 5 -2.884 5.706 3.295 1.00 0.00 C ATOM 72 OG SER A 5 -3.874 5.197 4.186 1.00 0.00 O ATOM 0 H SER A 5 -4.226 3.877 2.108 1.00 0.00 H new ATOM 0 HA SER A 5 -1.373 4.872 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.123 6.250 3.854 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.336 6.414 2.600 1.00 0.00 H new ATOM 0 HG SER A 5 -4.282 5.939 4.680 1.00 0.00 H new ATOM 78 N PHE A 6 -2.582 2.532 3.854 1.00 0.00 N ATOM 79 CA PHE A 6 -2.150 1.459 4.801 1.00 0.00 C ATOM 80 C PHE A 6 -1.910 0.135 4.062 1.00 0.00 C ATOM 81 O PHE A 6 -1.067 -0.652 4.452 1.00 0.00 O ATOM 82 CB PHE A 6 -3.307 1.320 5.798 1.00 0.00 C ATOM 83 CG PHE A 6 -2.756 1.273 7.204 1.00 0.00 C ATOM 84 CD1 PHE A 6 -2.206 0.085 7.701 1.00 0.00 C ATOM 85 CD2 PHE A 6 -2.790 2.418 8.009 1.00 0.00 C ATOM 86 CE1 PHE A 6 -1.691 0.042 9.001 1.00 0.00 C ATOM 87 CE2 PHE A 6 -2.275 2.375 9.310 1.00 0.00 C ATOM 88 CZ PHE A 6 -1.725 1.186 9.806 1.00 0.00 C ATOM 0 H PHE A 6 -3.549 2.466 3.538 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.210 1.708 5.293 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.995 2.159 5.693 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.875 0.414 5.588 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.179 -0.798 7.080 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.214 3.335 7.626 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.267 -0.875 9.383 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.302 3.258 9.931 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.327 1.152 10.810 1.00 0.00 H new ATOM 98 N SER A 7 -2.646 -0.124 3.008 1.00 0.00 N ATOM 99 CA SER A 7 -2.458 -1.405 2.260 1.00 0.00 C ATOM 100 C SER A 7 -1.654 -1.181 0.973 1.00 0.00 C ATOM 101 O SER A 7 -2.116 -0.545 0.044 1.00 0.00 O ATOM 102 CB SER A 7 -3.873 -1.895 1.931 1.00 0.00 C ATOM 103 OG SER A 7 -4.592 -0.867 1.256 1.00 0.00 O ATOM 0 H SER A 7 -3.366 0.495 2.635 1.00 0.00 H new ATOM 0 HA SER A 7 -1.900 -2.132 2.849 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.823 -2.787 1.307 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.393 -2.175 2.847 1.00 0.00 H new ATOM 0 HG SER A 7 -4.242 -0.766 0.346 1.00 0.00 H new ATOM 109 N CYS A 8 -0.460 -1.720 0.909 1.00 0.00 N ATOM 110 CA CYS A 8 0.373 -1.565 -0.325 1.00 0.00 C ATOM 111 C CYS A 8 0.281 -2.838 -1.182 1.00 0.00 C ATOM 112 O CYS A 8 0.414 -2.788 -2.390 1.00 0.00 O ATOM 113 CB CYS A 8 1.811 -1.331 0.163 1.00 0.00 C ATOM 114 SG CYS A 8 2.430 -2.797 1.032 1.00 0.00 S ATOM 0 H CYS A 8 -0.027 -2.260 1.658 1.00 0.00 H new ATOM 0 HA CYS A 8 0.033 -0.736 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.457 -1.103 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.840 -0.467 0.827 1.00 0.00 H new ATOM 119 N GLU A 9 0.042 -3.974 -0.567 1.00 0.00 N ATOM 120 CA GLU A 9 -0.072 -5.245 -1.345 1.00 0.00 C ATOM 121 C GLU A 9 -1.463 -5.341 -1.983 1.00 0.00 C ATOM 122 O GLU A 9 -1.598 -5.634 -3.155 1.00 0.00 O ATOM 123 CB GLU A 9 0.126 -6.363 -0.315 1.00 0.00 C ATOM 124 CG GLU A 9 0.399 -7.690 -1.032 1.00 0.00 C ATOM 125 CD GLU A 9 1.859 -7.733 -1.493 1.00 0.00 C ATOM 126 OE1 GLU A 9 2.709 -8.049 -0.676 1.00 0.00 O ATOM 127 OE2 GLU A 9 2.102 -7.448 -2.654 1.00 0.00 O ATOM 0 H GLU A 9 -0.079 -4.073 0.441 1.00 0.00 H new ATOM 0 HA GLU A 9 0.658 -5.306 -2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.958 -6.118 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.761 -6.454 0.311 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.193 -8.526 -0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.267 -7.796 -1.888 1.00 0.00 H new ATOM 134 N ILE A 10 -2.495 -5.091 -1.214 1.00 0.00 N ATOM 135 CA ILE A 10 -3.885 -5.162 -1.764 1.00 0.00 C ATOM 136 C ILE A 10 -4.460 -3.748 -1.929 1.00 0.00 C ATOM 137 O ILE A 10 -4.038 -2.813 -1.272 1.00 0.00 O ATOM 138 CB ILE A 10 -4.689 -5.956 -0.723 1.00 0.00 C ATOM 139 CG1 ILE A 10 -4.047 -7.334 -0.510 1.00 0.00 C ATOM 140 CG2 ILE A 10 -6.130 -6.143 -1.211 1.00 0.00 C ATOM 141 CD1 ILE A 10 -4.525 -7.923 0.820 1.00 0.00 C ATOM 0 H ILE A 10 -2.434 -4.840 -0.227 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.917 -5.635 -2.746 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.691 -5.404 0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.312 -8.001 -1.331 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.961 -7.244 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.695 -6.707 -0.469 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.594 -5.168 -1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.127 -6.688 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.068 -8.901 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.238 -7.260 1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.610 -8.028 0.803 1.00 0.00 H new ATOM 153 N GLU A 11 -5.428 -3.591 -2.800 1.00 0.00 N ATOM 154 CA GLU A 11 -6.049 -2.246 -3.014 1.00 0.00 C ATOM 155 C GLU A 11 -7.280 -2.078 -2.110 1.00 0.00 C ATOM 156 O GLU A 11 -8.269 -1.482 -2.496 1.00 0.00 O ATOM 157 CB GLU A 11 -6.457 -2.228 -4.492 1.00 0.00 C ATOM 158 CG GLU A 11 -5.369 -1.534 -5.316 1.00 0.00 C ATOM 159 CD GLU A 11 -5.013 -2.404 -6.524 1.00 0.00 C ATOM 160 OE1 GLU A 11 -4.202 -3.299 -6.367 1.00 0.00 O ATOM 161 OE2 GLU A 11 -5.559 -2.160 -7.584 1.00 0.00 O ATOM 0 H GLU A 11 -5.816 -4.340 -3.374 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.366 -1.432 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.606 -3.246 -4.851 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.406 -1.706 -4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.717 -0.556 -5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.484 -1.365 -4.702 1.00 0.00 H new ATOM 168 N LYS A 12 -7.225 -2.595 -0.907 1.00 0.00 N ATOM 169 CA LYS A 12 -8.384 -2.467 0.025 1.00 0.00 C ATOM 170 C LYS A 12 -7.879 -2.264 1.457 1.00 0.00 C ATOM 171 O LYS A 12 -7.080 -3.035 1.955 1.00 0.00 O ATOM 172 CB LYS A 12 -9.145 -3.791 -0.101 1.00 0.00 C ATOM 173 CG LYS A 12 -10.528 -3.536 -0.710 1.00 0.00 C ATOM 174 CD LYS A 12 -11.589 -3.541 0.396 1.00 0.00 C ATOM 175 CE LYS A 12 -11.579 -2.195 1.132 1.00 0.00 C ATOM 176 NZ LYS A 12 -13.008 -1.774 1.200 1.00 0.00 N ATOM 0 H LYS A 12 -6.424 -3.102 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.020 -1.614 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.584 -4.486 -0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.249 -4.257 0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.536 -2.578 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.757 -4.303 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.574 -3.724 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.392 -4.351 1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.150 -2.295 2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.977 -1.459 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.094 -0.933 1.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.349 -1.548 0.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.579 -2.547 1.598 1.00 0.00 H new ATOM 190 N GLU A 13 -8.334 -1.229 2.119 1.00 0.00 N ATOM 191 CA GLU A 13 -7.875 -0.971 3.518 1.00 0.00 C ATOM 192 C GLU A 13 -8.903 -1.499 4.530 1.00 0.00 C ATOM 193 O GLU A 13 -9.155 -0.885 5.551 1.00 0.00 O ATOM 194 CB GLU A 13 -7.745 0.553 3.614 1.00 0.00 C ATOM 195 CG GLU A 13 -6.644 0.912 4.616 1.00 0.00 C ATOM 196 CD GLU A 13 -7.062 2.146 5.420 1.00 0.00 C ATOM 197 OE1 GLU A 13 -7.915 2.007 6.284 1.00 0.00 O ATOM 198 OE2 GLU A 13 -6.522 3.209 5.161 1.00 0.00 O ATOM 0 H GLU A 13 -9.003 -0.552 1.751 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.935 -1.475 3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.510 0.971 2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.693 0.990 3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.462 0.073 5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.710 1.108 4.090 1.00 0.00 H new ATOM 205 N GLY A 14 -9.494 -2.638 4.255 1.00 0.00 N ATOM 206 CA GLY A 14 -10.501 -3.214 5.195 1.00 0.00 C ATOM 207 C GLY A 14 -11.864 -2.559 4.955 1.00 0.00 C ATOM 208 O GLY A 14 -12.795 -3.196 4.500 1.00 0.00 O ATOM 0 H GLY A 14 -9.320 -3.193 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.574 -4.292 5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.185 -3.052 6.226 1.00 0.00 H new ATOM 212 N ASP A 15 -11.986 -1.292 5.261 1.00 0.00 N ATOM 213 CA ASP A 15 -13.288 -0.584 5.058 1.00 0.00 C ATOM 214 C ASP A 15 -13.133 0.585 4.069 1.00 0.00 C ATOM 215 O ASP A 15 -14.040 1.377 3.897 1.00 0.00 O ATOM 216 CB ASP A 15 -13.671 -0.067 6.450 1.00 0.00 C ATOM 217 CG ASP A 15 -12.628 0.949 6.937 1.00 0.00 C ATOM 218 OD1 ASP A 15 -11.659 0.528 7.549 1.00 0.00 O ATOM 219 OD2 ASP A 15 -12.816 2.130 6.689 1.00 0.00 O ATOM 0 H ASP A 15 -11.237 -0.715 5.644 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.048 -1.241 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.656 0.398 6.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.736 -0.899 7.151 1.00 0.00 H new ATOM 224 N LYS A 16 -11.997 0.703 3.420 1.00 0.00 N ATOM 225 CA LYS A 16 -11.802 1.825 2.455 1.00 0.00 C ATOM 226 C LYS A 16 -11.064 1.335 1.201 1.00 0.00 C ATOM 227 O LYS A 16 -9.868 1.113 1.231 1.00 0.00 O ATOM 228 CB LYS A 16 -10.970 2.859 3.216 1.00 0.00 C ATOM 229 CG LYS A 16 -11.896 3.950 3.757 1.00 0.00 C ATOM 230 CD LYS A 16 -11.133 5.272 3.850 1.00 0.00 C ATOM 231 CE LYS A 16 -12.013 6.410 3.326 1.00 0.00 C ATOM 232 NZ LYS A 16 -12.871 6.804 4.481 1.00 0.00 N ATOM 0 H LYS A 16 -11.202 0.072 3.519 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.747 2.243 2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.434 2.380 4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.220 3.296 2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.761 4.063 3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.273 3.666 4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.847 5.466 4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.212 5.214 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.408 7.248 2.981 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.617 6.083 2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.502 7.580 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.441 5.989 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.269 7.118 5.269 1.00 0.00 H new ATOM 246 N PRO A 17 -11.816 1.181 0.135 1.00 0.00 N ATOM 247 CA PRO A 17 -11.240 0.709 -1.149 1.00 0.00 C ATOM 248 C PRO A 17 -10.440 1.829 -1.825 1.00 0.00 C ATOM 249 O PRO A 17 -10.849 2.976 -1.838 1.00 0.00 O ATOM 250 CB PRO A 17 -12.467 0.333 -1.977 1.00 0.00 C ATOM 251 CG PRO A 17 -13.589 1.146 -1.412 1.00 0.00 C ATOM 252 CD PRO A 17 -13.260 1.431 0.031 1.00 0.00 C ATOM 0 HA PRO A 17 -10.546 -0.122 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.312 0.556 -3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.679 -0.734 -1.904 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.707 2.075 -1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.532 0.605 -1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.505 2.459 0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -13.824 0.784 0.702 1.00 0.00 H new ATOM 260 N CYS A 18 -9.301 1.503 -2.384 1.00 0.00 N ATOM 261 CA CYS A 18 -8.465 2.545 -3.059 1.00 0.00 C ATOM 262 C CYS A 18 -7.487 1.895 -4.051 1.00 0.00 C ATOM 263 O CYS A 18 -7.418 0.686 -4.165 1.00 0.00 O ATOM 264 CB CYS A 18 -7.705 3.251 -1.929 1.00 0.00 C ATOM 265 SG CYS A 18 -7.142 2.042 -0.698 1.00 0.00 S ATOM 0 H CYS A 18 -8.913 0.560 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.073 3.244 -3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.850 3.789 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.350 3.990 -1.454 1.00 0.00 H new ATOM 270 N LYS A 19 -6.735 2.694 -4.771 1.00 0.00 N ATOM 271 CA LYS A 19 -5.761 2.134 -5.762 1.00 0.00 C ATOM 272 C LYS A 19 -4.466 1.705 -5.064 1.00 0.00 C ATOM 273 O LYS A 19 -4.226 2.038 -3.921 1.00 0.00 O ATOM 274 CB LYS A 19 -5.482 3.271 -6.747 1.00 0.00 C ATOM 275 CG LYS A 19 -6.617 3.348 -7.769 1.00 0.00 C ATOM 276 CD LYS A 19 -6.325 2.403 -8.938 1.00 0.00 C ATOM 277 CE LYS A 19 -5.384 3.092 -9.932 1.00 0.00 C ATOM 278 NZ LYS A 19 -6.276 3.684 -10.972 1.00 0.00 N ATOM 0 H LYS A 19 -6.754 3.712 -4.715 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.159 1.251 -6.261 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.395 4.217 -6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.532 3.103 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.562 3.078 -7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.723 4.370 -8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.872 1.483 -8.570 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.254 2.124 -9.435 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.788 3.861 -9.441 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.686 2.380 -10.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.700 4.172 -11.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.826 2.929 -11.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.925 4.364 -10.527 1.00 0.00 H new ATOM 292 N LYS A 20 -3.632 0.967 -5.749 1.00 0.00 N ATOM 293 CA LYS A 20 -2.350 0.508 -5.129 1.00 0.00 C ATOM 294 C LYS A 20 -1.292 1.614 -5.205 1.00 0.00 C ATOM 295 O LYS A 20 -1.017 2.152 -6.262 1.00 0.00 O ATOM 296 CB LYS A 20 -1.920 -0.713 -5.946 1.00 0.00 C ATOM 297 CG LYS A 20 -1.593 -1.871 -4.999 1.00 0.00 C ATOM 298 CD LYS A 20 -0.481 -2.733 -5.601 1.00 0.00 C ATOM 299 CE LYS A 20 -1.055 -3.623 -6.710 1.00 0.00 C ATOM 300 NZ LYS A 20 -1.492 -4.872 -6.023 1.00 0.00 N ATOM 0 H LYS A 20 -3.782 0.662 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.471 0.264 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.716 -1.004 -6.632 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.049 -0.469 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.281 -1.483 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.483 -2.476 -4.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.307 -2.097 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.027 -3.350 -4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.891 -3.136 -7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.305 -3.835 -7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.906 -5.669 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.386 -4.758 -4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.489 -5.062 -6.249 1.00 0.00 H new ATOM 314 N LYS A 21 -0.697 1.952 -4.089 1.00 0.00 N ATOM 315 CA LYS A 21 0.346 3.019 -4.084 1.00 0.00 C ATOM 316 C LYS A 21 1.729 2.399 -3.857 1.00 0.00 C ATOM 317 O LYS A 21 2.033 1.914 -2.782 1.00 0.00 O ATOM 318 CB LYS A 21 -0.035 3.942 -2.922 1.00 0.00 C ATOM 319 CG LYS A 21 0.955 5.108 -2.839 1.00 0.00 C ATOM 320 CD LYS A 21 0.608 5.989 -1.635 1.00 0.00 C ATOM 321 CE LYS A 21 1.482 7.249 -1.648 1.00 0.00 C ATOM 322 NZ LYS A 21 2.067 7.336 -0.279 1.00 0.00 N ATOM 0 H LYS A 21 -0.890 1.533 -3.179 1.00 0.00 H new ATOM 0 HA LYS A 21 0.393 3.560 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.047 4.322 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.032 3.383 -1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.973 4.729 -2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.918 5.696 -3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.446 6.265 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.765 5.435 -0.709 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.263 7.178 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.891 8.135 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.677 8.176 -0.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.302 7.410 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.630 6.483 -0.087 1.00 0.00 H new ATOM 336 N LYS A 22 2.569 2.413 -4.863 1.00 0.00 N ATOM 337 CA LYS A 22 3.937 1.826 -4.710 1.00 0.00 C ATOM 338 C LYS A 22 4.772 2.681 -3.746 1.00 0.00 C ATOM 339 O LYS A 22 4.821 3.891 -3.863 1.00 0.00 O ATOM 340 CB LYS A 22 4.545 1.845 -6.117 1.00 0.00 C ATOM 341 CG LYS A 22 5.417 0.602 -6.318 1.00 0.00 C ATOM 342 CD LYS A 22 6.581 0.933 -7.258 1.00 0.00 C ATOM 343 CE LYS A 22 7.899 0.897 -6.476 1.00 0.00 C ATOM 344 NZ LYS A 22 8.774 1.908 -7.136 1.00 0.00 N ATOM 0 H LYS A 22 2.367 2.805 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 22 3.909 0.817 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.753 1.871 -6.866 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.142 2.746 -6.254 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.800 0.256 -5.358 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.820 -0.209 -6.735 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.614 0.217 -8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.436 1.919 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.740 1.140 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.349 -0.095 -6.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.695 1.938 -6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.914 1.648 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.324 2.844 -7.083 1.00 0.00 H new ATOM 358 N CYS A 23 5.424 2.058 -2.792 1.00 0.00 N ATOM 359 CA CYS A 23 6.256 2.831 -1.815 1.00 0.00 C ATOM 360 C CYS A 23 7.494 3.414 -2.509 1.00 0.00 C ATOM 361 O CYS A 23 7.736 3.171 -3.678 1.00 0.00 O ATOM 362 CB CYS A 23 6.668 1.816 -0.741 1.00 0.00 C ATOM 363 SG CYS A 23 6.282 2.480 0.900 1.00 0.00 S ATOM 0 H CYS A 23 5.416 1.048 -2.648 1.00 0.00 H new ATOM 0 HA CYS A 23 5.708 3.671 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.143 0.873 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.734 1.603 -0.817 1.00 0.00 H new ATOM 368 N LYS A 24 8.278 4.180 -1.793 1.00 0.00 N ATOM 369 CA LYS A 24 9.504 4.785 -2.403 1.00 0.00 C ATOM 370 C LYS A 24 10.495 3.688 -2.811 1.00 0.00 C ATOM 371 O LYS A 24 10.308 2.525 -2.506 1.00 0.00 O ATOM 372 CB LYS A 24 10.103 5.670 -1.306 1.00 0.00 C ATOM 373 CG LYS A 24 9.226 6.910 -1.111 1.00 0.00 C ATOM 374 CD LYS A 24 9.087 7.209 0.385 1.00 0.00 C ATOM 375 CE LYS A 24 7.629 7.553 0.709 1.00 0.00 C ATOM 376 NZ LYS A 24 7.079 6.337 1.373 1.00 0.00 N ATOM 0 H LYS A 24 8.123 4.413 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 24 9.275 5.354 -3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.174 5.112 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.116 5.967 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.667 7.765 -1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.243 6.746 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.406 6.346 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.737 8.039 0.662 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.566 8.422 1.364 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.071 7.794 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.083 6.499 1.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.145 5.527 0.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.625 6.135 2.235 1.00 0.00 H new ATOM 390 N GLY A 25 11.549 4.052 -3.500 1.00 0.00 N ATOM 391 CA GLY A 25 12.558 3.036 -3.930 1.00 0.00 C ATOM 392 C GLY A 25 13.222 2.409 -2.697 1.00 0.00 C ATOM 393 O GLY A 25 13.513 1.228 -2.677 1.00 0.00 O ATOM 0 H GLY A 25 11.754 5.010 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.076 2.262 -4.528 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.312 3.504 -4.562 1.00 0.00 H new ATOM 397 N GLY A 26 13.455 3.191 -1.666 1.00 0.00 N ATOM 398 CA GLY A 26 14.091 2.646 -0.426 1.00 0.00 C ATOM 399 C GLY A 26 13.051 1.884 0.407 1.00 0.00 C ATOM 400 O GLY A 26 13.396 1.107 1.273 1.00 0.00 O ATOM 0 H GLY A 26 13.230 4.185 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.914 1.982 -0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.515 3.460 0.163 1.00 0.00 H new ATOM 404 N TRP A 27 11.782 2.103 0.155 1.00 0.00 N ATOM 405 CA TRP A 27 10.723 1.394 0.935 1.00 0.00 C ATOM 406 C TRP A 27 10.177 0.200 0.145 1.00 0.00 C ATOM 407 O TRP A 27 10.007 0.262 -1.059 1.00 0.00 O ATOM 408 CB TRP A 27 9.628 2.438 1.158 1.00 0.00 C ATOM 409 CG TRP A 27 10.068 3.407 2.208 1.00 0.00 C ATOM 410 CD1 TRP A 27 10.948 4.417 2.015 1.00 0.00 C ATOM 411 CD2 TRP A 27 9.669 3.472 3.606 1.00 0.00 C ATOM 412 NE1 TRP A 27 11.109 5.102 3.206 1.00 0.00 N ATOM 413 CE2 TRP A 27 10.341 4.558 4.216 1.00 0.00 C ATOM 414 CE3 TRP A 27 8.794 2.705 4.396 1.00 0.00 C ATOM 415 CZ2 TRP A 27 10.153 4.869 5.562 1.00 0.00 C ATOM 416 CZ3 TRP A 27 8.604 3.015 5.751 1.00 0.00 C ATOM 417 CH2 TRP A 27 9.282 4.096 6.333 1.00 0.00 C ATOM 0 H TRP A 27 11.436 2.744 -0.559 1.00 0.00 H new ATOM 0 HA TRP A 27 11.106 0.996 1.875 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.418 2.965 0.227 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.702 1.950 1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.443 4.650 1.084 1.00 0.00 H new ATOM 0 HE1 TRP A 27 11.720 5.910 3.324 1.00 0.00 H new ATOM 0 HE3 TRP A 27 8.265 1.872 3.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 10.678 5.702 6.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 7.932 2.418 6.349 1.00 0.00 H new ATOM 0 HH2 TRP A 27 9.131 4.330 7.376 1.00 0.00 H new ATOM 428 N LYS A 28 9.900 -0.886 0.821 1.00 0.00 N ATOM 429 CA LYS A 28 9.362 -2.096 0.130 1.00 0.00 C ATOM 430 C LYS A 28 8.003 -2.483 0.721 1.00 0.00 C ATOM 431 O LYS A 28 7.811 -2.468 1.924 1.00 0.00 O ATOM 432 CB LYS A 28 10.397 -3.197 0.391 1.00 0.00 C ATOM 433 CG LYS A 28 9.977 -4.485 -0.325 1.00 0.00 C ATOM 434 CD LYS A 28 10.194 -4.333 -1.832 1.00 0.00 C ATOM 435 CE LYS A 28 9.813 -5.638 -2.537 1.00 0.00 C ATOM 436 NZ LYS A 28 10.061 -5.385 -3.984 1.00 0.00 N ATOM 0 H LYS A 28 10.024 -0.987 1.828 1.00 0.00 H new ATOM 0 HA LYS A 28 9.207 -1.928 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.378 -2.878 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.486 -3.378 1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.557 -5.328 0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.929 -4.702 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.591 -3.510 -2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.236 -4.087 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.414 -6.472 -2.174 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.769 -5.894 -2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.822 -6.236 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.471 -4.591 -4.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.064 -5.151 -4.129 1.00 0.00 H new ATOM 450 N CYS A 29 7.062 -2.834 -0.118 1.00 0.00 N ATOM 451 CA CYS A 29 5.714 -3.230 0.389 1.00 0.00 C ATOM 452 C CYS A 29 5.774 -4.638 0.991 1.00 0.00 C ATOM 453 O CYS A 29 6.270 -5.566 0.379 1.00 0.00 O ATOM 454 CB CYS A 29 4.796 -3.202 -0.838 1.00 0.00 C ATOM 455 SG CYS A 29 3.200 -3.961 -0.431 1.00 0.00 S ATOM 0 H CYS A 29 7.169 -2.863 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 29 5.354 -2.563 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.646 -2.174 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.263 -3.737 -1.665 1.00 0.00 H new ATOM 460 N LYS A 30 5.271 -4.798 2.188 1.00 0.00 N ATOM 461 CA LYS A 30 5.288 -6.137 2.846 1.00 0.00 C ATOM 462 C LYS A 30 3.871 -6.730 2.848 1.00 0.00 C ATOM 463 O LYS A 30 3.093 -6.479 1.946 1.00 0.00 O ATOM 464 CB LYS A 30 5.784 -5.859 4.271 1.00 0.00 C ATOM 465 CG LYS A 30 6.921 -6.824 4.616 1.00 0.00 C ATOM 466 CD LYS A 30 8.156 -6.482 3.774 1.00 0.00 C ATOM 467 CE LYS A 30 8.481 -7.650 2.836 1.00 0.00 C ATOM 468 NZ LYS A 30 8.963 -7.018 1.575 1.00 0.00 N ATOM 0 H LYS A 30 4.847 -4.053 2.741 1.00 0.00 H new ATOM 0 HA LYS A 30 5.925 -6.860 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.131 -4.829 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.966 -5.976 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.161 -6.755 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.611 -7.851 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.974 -5.577 3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.006 -6.278 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.243 -8.300 3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.600 -8.267 2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.346 -7.750 0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.171 -6.535 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.708 -6.327 1.796 1.00 0.00 H new ATOM 482 N PHE A 31 3.530 -7.512 3.847 1.00 0.00 N ATOM 483 CA PHE A 31 2.160 -8.119 3.903 1.00 0.00 C ATOM 484 C PHE A 31 1.090 -7.036 3.718 1.00 0.00 C ATOM 485 O PHE A 31 0.282 -7.097 2.811 1.00 0.00 O ATOM 486 CB PHE A 31 2.049 -8.739 5.300 1.00 0.00 C ATOM 487 CG PHE A 31 2.934 -9.962 5.397 1.00 0.00 C ATOM 488 CD1 PHE A 31 2.485 -11.192 4.901 1.00 0.00 C ATOM 489 CD2 PHE A 31 4.201 -9.866 5.987 1.00 0.00 C ATOM 490 CE1 PHE A 31 3.302 -12.325 4.995 1.00 0.00 C ATOM 491 CE2 PHE A 31 5.018 -10.999 6.080 1.00 0.00 C ATOM 492 CZ PHE A 31 4.569 -12.228 5.584 1.00 0.00 C ATOM 0 H PHE A 31 4.142 -7.756 4.626 1.00 0.00 H new ATOM 0 HA PHE A 31 2.010 -8.857 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.340 -8.009 6.055 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.014 -9.012 5.504 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.508 -11.267 4.446 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.548 -8.918 6.370 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.955 -13.274 4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.995 -10.925 6.535 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.200 -13.102 5.655 1.00 0.00 H new ATOM 502 N ASN A 32 1.089 -6.043 4.571 1.00 0.00 N ATOM 503 CA ASN A 32 0.083 -4.945 4.455 1.00 0.00 C ATOM 504 C ASN A 32 0.640 -3.662 5.083 1.00 0.00 C ATOM 505 O ASN A 32 -0.067 -2.916 5.736 1.00 0.00 O ATOM 506 CB ASN A 32 -1.145 -5.450 5.220 1.00 0.00 C ATOM 507 CG ASN A 32 -2.414 -4.895 4.569 1.00 0.00 C ATOM 508 OD1 ASN A 32 -3.057 -4.020 5.115 1.00 0.00 O ATOM 509 ND2 ASN A 32 -2.807 -5.372 3.419 1.00 0.00 N ATOM 0 H ASN A 32 1.745 -5.946 5.346 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.164 -4.706 3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.167 -6.540 5.215 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.091 -5.137 6.263 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.653 -5.010 2.979 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.268 -6.106 2.960 1.00 0.00 H new ATOM 516 N MET A 33 1.909 -3.408 4.884 1.00 0.00 N ATOM 517 CA MET A 33 2.540 -2.183 5.457 1.00 0.00 C ATOM 518 C MET A 33 3.826 -1.847 4.690 1.00 0.00 C ATOM 519 O MET A 33 4.469 -2.717 4.131 1.00 0.00 O ATOM 520 CB MET A 33 2.858 -2.544 6.911 1.00 0.00 C ATOM 521 CG MET A 33 2.449 -1.389 7.827 1.00 0.00 C ATOM 522 SD MET A 33 2.884 -1.790 9.537 1.00 0.00 S ATOM 523 CE MET A 33 1.867 -0.523 10.332 1.00 0.00 C ATOM 0 H MET A 33 2.539 -4.002 4.345 1.00 0.00 H new ATOM 0 HA MET A 33 1.891 -1.310 5.389 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.327 -3.453 7.195 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.923 -2.749 7.021 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.950 -0.472 7.519 1.00 0.00 H new ATOM 0 HG3 MET A 33 1.377 -1.209 7.746 1.00 0.00 H new ATOM 0 HE1 MET A 33 2.141 -0.444 11.384 1.00 0.00 H new ATOM 0 HE2 MET A 33 2.031 0.436 9.841 1.00 0.00 H new ATOM 0 HE3 MET A 33 0.815 -0.797 10.250 1.00 0.00 H new ATOM 533 N CYS A 34 4.203 -0.594 4.662 1.00 0.00 N ATOM 534 CA CYS A 34 5.447 -0.195 3.932 1.00 0.00 C ATOM 535 C CYS A 34 6.648 -0.212 4.884 1.00 0.00 C ATOM 536 O CYS A 34 6.670 0.486 5.880 1.00 0.00 O ATOM 537 CB CYS A 34 5.181 1.229 3.431 1.00 0.00 C ATOM 538 SG CYS A 34 4.906 1.198 1.642 1.00 0.00 S ATOM 0 H CYS A 34 3.703 0.172 5.113 1.00 0.00 H new ATOM 0 HA CYS A 34 5.678 -0.877 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.310 1.647 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.027 1.874 3.668 1.00 0.00 H new ATOM 543 N VAL A 35 7.647 -1.005 4.584 1.00 0.00 N ATOM 544 CA VAL A 35 8.850 -1.064 5.471 1.00 0.00 C ATOM 545 C VAL A 35 10.105 -0.678 4.677 1.00 0.00 C ATOM 546 O VAL A 35 10.366 -1.215 3.617 1.00 0.00 O ATOM 547 CB VAL A 35 8.936 -2.523 5.943 1.00 0.00 C ATOM 548 CG1 VAL A 35 10.094 -2.677 6.935 1.00 0.00 C ATOM 549 CG2 VAL A 35 7.626 -2.922 6.633 1.00 0.00 C ATOM 0 H VAL A 35 7.682 -1.613 3.765 1.00 0.00 H new ATOM 0 HA VAL A 35 8.777 -0.374 6.312 1.00 0.00 H new ATOM 0 HB VAL A 35 9.105 -3.167 5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.152 -3.713 7.268 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.029 -2.399 6.449 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.925 -2.029 7.795 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.691 -3.958 6.966 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.456 -2.274 7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.799 -2.818 5.931 1.00 0.00 H new ATOM 559 N LYS A 36 10.882 0.249 5.185 1.00 0.00 N ATOM 560 CA LYS A 36 12.124 0.670 4.462 1.00 0.00 C ATOM 561 C LYS A 36 13.094 -0.513 4.343 1.00 0.00 C ATOM 562 O LYS A 36 13.545 -1.058 5.332 1.00 0.00 O ATOM 563 CB LYS A 36 12.734 1.785 5.321 1.00 0.00 C ATOM 564 CG LYS A 36 13.239 2.914 4.417 1.00 0.00 C ATOM 565 CD LYS A 36 14.727 2.704 4.124 1.00 0.00 C ATOM 566 CE LYS A 36 15.234 3.804 3.185 1.00 0.00 C ATOM 567 NZ LYS A 36 16.187 4.605 4.006 1.00 0.00 N ATOM 0 H LYS A 36 10.710 0.731 6.067 1.00 0.00 H new ATOM 0 HA LYS A 36 11.914 1.012 3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.989 2.169 6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.555 1.389 5.918 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.672 2.930 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.085 3.879 4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.295 2.717 5.054 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.883 1.726 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 36 15.727 3.380 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.413 4.421 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 16.576 5.379 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.688 5.002 4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.962 3.994 4.334 1.00 0.00 H new ATOM 581 N VAL A 37 13.413 -0.915 3.136 1.00 0.00 N ATOM 582 CA VAL A 37 14.354 -2.065 2.946 1.00 0.00 C ATOM 583 C VAL A 37 15.810 -1.569 2.915 1.00 0.00 C ATOM 584 O VAL A 37 16.684 -2.348 3.256 1.00 0.00 O ATOM 585 CB VAL A 37 13.949 -2.708 1.605 1.00 0.00 C ATOM 586 CG1 VAL A 37 14.394 -1.830 0.427 1.00 0.00 C ATOM 587 CG2 VAL A 37 14.605 -4.089 1.481 1.00 0.00 C ATOM 588 OXT VAL A 37 16.027 -0.422 2.556 1.00 0.00 O ATOM 0 H VAL A 37 13.063 -0.497 2.274 1.00 0.00 H new ATOM 0 HA VAL A 37 14.295 -2.785 3.762 1.00 0.00 H new ATOM 0 HB VAL A 37 12.864 -2.806 1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 37 14.099 -2.302 -0.510 1.00 0.00 H new ATOM 0 HG12 VAL A 37 13.922 -0.850 0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 37 15.478 -1.714 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 37 14.319 -4.544 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.689 -3.982 1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.274 -4.724 2.303 1.00 0.00 H new TER 598 VAL A 37