USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 VAL N :NH3+ -179:sc= -0.762 (180deg=-0.821) USER MOD Single : A 2 SER OG : rot 140:sc= 0.672 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 108:sc= 0.574 USER MOD Single : A 13 GLN : amide:sc= -0.439 K(o=-0.44,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=-0.00758 X(o=-0.0076,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.059 0.280 -0.378 1.00 1.00 N ATOM 2 CA VAL A 1 1.927 0.185 -1.593 1.00 1.00 C ATOM 3 C VAL A 1 3.396 0.385 -1.196 1.00 1.00 C ATOM 4 O VAL A 1 3.708 1.158 -0.305 1.00 1.00 O ATOM 5 CB VAL A 1 1.527 1.257 -2.624 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.054 1.086 -3.008 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.739 2.655 -2.035 1.00 1.00 C ATOM 0 H1 VAL A 1 0.066 0.127 -0.648 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.346 -0.444 0.311 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.161 1.223 0.048 1.00 1.00 H new ATOM 0 HA VAL A 1 1.797 -0.802 -2.038 1.00 1.00 H new ATOM 0 HB VAL A 1 2.149 1.141 -3.511 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.223 1.847 -3.737 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.097 0.097 -3.441 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.568 1.192 -2.119 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.454 3.407 -2.771 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.125 2.770 -1.142 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.789 2.784 -1.773 1.00 1.00 H new ATOM 19 N SER A 2 4.300 -0.294 -1.854 1.00 1.00 N ATOM 20 CA SER A 2 5.748 -0.147 -1.525 1.00 1.00 C ATOM 21 C SER A 2 6.289 1.135 -2.144 1.00 1.00 C ATOM 22 O SER A 2 5.917 1.515 -3.242 1.00 1.00 O ATOM 23 CB SER A 2 6.543 -1.339 -2.080 1.00 1.00 C ATOM 24 OG SER A 2 7.899 -0.947 -2.321 1.00 1.00 O ATOM 0 H SER A 2 4.095 -0.948 -2.610 1.00 1.00 H new ATOM 0 HA SER A 2 5.855 -0.111 -0.441 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.515 -2.168 -1.373 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.087 -1.693 -3.005 1.00 1.00 H new ATOM 0 HG SER A 2 8.502 -1.671 -2.050 1.00 1.00 H new ATOM 30 N CYS A 3 7.194 1.784 -1.459 1.00 1.00 N ATOM 31 CA CYS A 3 7.805 3.020 -1.998 1.00 1.00 C ATOM 32 C CYS A 3 9.261 2.716 -2.375 1.00 1.00 C ATOM 33 O CYS A 3 10.121 3.577 -2.339 1.00 1.00 O ATOM 34 CB CYS A 3 7.735 4.136 -0.949 1.00 1.00 C ATOM 35 SG CYS A 3 6.098 4.128 -0.171 1.00 1.00 S ATOM 0 H CYS A 3 7.535 1.502 -0.540 1.00 1.00 H new ATOM 0 HA CYS A 3 7.264 3.356 -2.883 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.509 3.991 -0.195 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.923 5.102 -1.417 1.00 1.00 H new ATOM 40 N GLU A 4 9.529 1.482 -2.745 1.00 1.00 N ATOM 41 CA GLU A 4 10.904 1.078 -3.137 1.00 1.00 C ATOM 42 C GLU A 4 10.841 0.273 -4.440 1.00 1.00 C ATOM 43 O GLU A 4 11.405 0.665 -5.444 1.00 1.00 O ATOM 44 CB GLU A 4 11.532 0.219 -2.030 1.00 1.00 C ATOM 45 CG GLU A 4 11.720 1.061 -0.763 1.00 1.00 C ATOM 46 CD GLU A 4 10.684 0.650 0.283 1.00 1.00 C ATOM 47 OE1 GLU A 4 10.930 -0.314 0.979 1.00 1.00 O ATOM 48 OE2 GLU A 4 9.668 1.318 0.377 1.00 1.00 O ATOM 0 H GLU A 4 8.837 0.734 -2.790 1.00 1.00 H new ATOM 0 HA GLU A 4 11.515 1.969 -3.285 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.894 -0.639 -1.816 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.493 -0.174 -2.363 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.726 0.922 -0.367 1.00 1.00 H new ATOM 0 HG3 GLU A 4 11.614 2.120 -0.999 1.00 1.00 H new ATOM 55 N ASP A 5 10.144 -0.833 -4.428 1.00 1.00 N ATOM 56 CA ASP A 5 10.025 -1.668 -5.663 1.00 1.00 C ATOM 57 C ASP A 5 9.134 -0.954 -6.689 1.00 1.00 C ATOM 58 O ASP A 5 9.360 -1.047 -7.880 1.00 1.00 O ATOM 59 CB ASP A 5 9.405 -3.026 -5.306 1.00 1.00 C ATOM 60 CG ASP A 5 9.703 -4.035 -6.420 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.728 -4.696 -6.339 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.901 -4.135 -7.336 1.00 1.00 O ATOM 0 H ASP A 5 9.650 -1.196 -3.613 1.00 1.00 H new ATOM 0 HA ASP A 5 11.016 -1.820 -6.090 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.809 -3.384 -4.359 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.328 -2.922 -5.174 1.00 1.00 H new ATOM 67 N CYS A 6 8.125 -0.239 -6.233 1.00 1.00 N ATOM 68 CA CYS A 6 7.217 0.480 -7.176 1.00 1.00 C ATOM 69 C CYS A 6 8.026 1.483 -8.022 1.00 1.00 C ATOM 70 O CYS A 6 7.960 1.437 -9.236 1.00 1.00 O ATOM 71 CB CYS A 6 6.124 1.212 -6.387 1.00 1.00 C ATOM 72 SG CYS A 6 5.277 2.394 -7.466 1.00 1.00 S ATOM 0 H CYS A 6 7.896 -0.126 -5.245 1.00 1.00 H new ATOM 0 HA CYS A 6 6.747 -0.243 -7.843 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.409 0.494 -5.987 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.563 1.732 -5.536 1.00 1.00 H new ATOM 77 N PRO A 7 8.785 2.350 -7.369 1.00 1.00 N ATOM 78 CA PRO A 7 9.621 3.352 -8.067 1.00 1.00 C ATOM 79 C PRO A 7 10.829 2.683 -8.736 1.00 1.00 C ATOM 80 O PRO A 7 11.273 3.112 -9.786 1.00 1.00 O ATOM 81 CB PRO A 7 10.047 4.314 -6.956 1.00 1.00 C ATOM 82 CG PRO A 7 9.909 3.536 -5.631 1.00 1.00 C ATOM 83 CD PRO A 7 8.885 2.416 -5.892 1.00 1.00 C ATOM 0 HA PRO A 7 9.092 3.863 -8.871 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.073 4.649 -7.105 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.418 5.205 -6.951 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.868 3.121 -5.322 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.572 4.192 -4.828 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.218 1.467 -5.473 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.921 2.644 -5.438 1.00 1.00 H new ATOM 91 N GLU A 8 11.359 1.627 -8.150 1.00 1.00 N ATOM 92 CA GLU A 8 12.530 0.929 -8.773 1.00 1.00 C ATOM 93 C GLU A 8 12.090 0.306 -10.096 1.00 1.00 C ATOM 94 O GLU A 8 12.729 0.478 -11.123 1.00 1.00 O ATOM 95 CB GLU A 8 13.050 -0.157 -7.835 1.00 1.00 C ATOM 96 CG GLU A 8 14.080 0.433 -6.871 1.00 1.00 C ATOM 97 CD GLU A 8 14.508 -0.623 -5.851 1.00 1.00 C ATOM 98 OE1 GLU A 8 15.439 -1.355 -6.143 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.899 -0.684 -4.795 1.00 1.00 O ATOM 0 H GLU A 8 11.031 1.223 -7.273 1.00 1.00 H new ATOM 0 HA GLU A 8 13.330 1.647 -8.953 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.222 -0.592 -7.274 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.501 -0.963 -8.414 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.949 0.787 -7.426 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.657 1.296 -6.357 1.00 1.00 H new ATOM 106 N HIS A 9 10.987 -0.389 -10.078 1.00 1.00 N ATOM 107 CA HIS A 9 10.470 -1.010 -11.330 1.00 1.00 C ATOM 108 C HIS A 9 10.076 0.091 -12.306 1.00 1.00 C ATOM 109 O HIS A 9 10.119 -0.086 -13.511 1.00 1.00 O ATOM 110 CB HIS A 9 9.256 -1.891 -11.017 1.00 1.00 C ATOM 111 CG HIS A 9 9.201 -3.037 -11.991 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.814 -2.868 -13.311 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.484 -4.372 -11.852 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.876 -4.071 -13.909 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.278 -5.024 -13.065 1.00 1.00 N ATOM 0 H HIS A 9 10.419 -0.554 -9.247 1.00 1.00 H new ATOM 0 HA HIS A 9 11.246 -1.633 -11.775 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.322 -2.270 -9.997 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.341 -1.302 -11.080 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.816 -4.846 -10.940 1.00 1.00 H new ATOM 0 HE1 HIS A 9 8.630 -4.245 -14.946 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.407 -6.016 -13.265 1.00 1.00 H new ATOM 123 N CYS A 10 9.735 1.251 -11.796 1.00 1.00 N ATOM 124 CA CYS A 10 9.388 2.388 -12.688 1.00 1.00 C ATOM 125 C CYS A 10 10.693 2.960 -13.247 1.00 1.00 C ATOM 126 O CYS A 10 10.740 3.460 -14.354 1.00 1.00 O ATOM 127 CB CYS A 10 8.641 3.465 -11.894 1.00 1.00 C ATOM 128 SG CYS A 10 6.932 2.931 -11.620 1.00 1.00 S ATOM 0 H CYS A 10 9.684 1.453 -10.798 1.00 1.00 H new ATOM 0 HA CYS A 10 8.743 2.052 -13.500 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.137 3.639 -10.939 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.656 4.410 -12.438 1.00 1.00 H new ATOM 133 N SER A 11 11.771 2.849 -12.492 1.00 1.00 N ATOM 134 CA SER A 11 13.096 3.352 -12.971 1.00 1.00 C ATOM 135 C SER A 11 13.495 2.579 -14.232 1.00 1.00 C ATOM 136 O SER A 11 14.167 3.104 -15.101 1.00 1.00 O ATOM 137 CB SER A 11 14.152 3.143 -11.882 1.00 1.00 C ATOM 138 OG SER A 11 15.195 4.094 -12.046 1.00 1.00 O ATOM 0 H SER A 11 11.783 2.429 -11.563 1.00 1.00 H new ATOM 0 HA SER A 11 13.026 4.416 -13.198 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.699 3.250 -10.896 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.555 2.132 -11.940 1.00 1.00 H new ATOM 0 HG SER A 11 15.871 3.962 -11.349 1.00 1.00 H new ATOM 144 N THR A 12 13.067 1.334 -14.327 1.00 1.00 N ATOM 145 CA THR A 12 13.379 0.483 -15.521 1.00 1.00 C ATOM 146 C THR A 12 13.256 1.311 -16.810 1.00 1.00 C ATOM 147 O THR A 12 14.141 1.296 -17.650 1.00 1.00 O ATOM 148 CB THR A 12 12.381 -0.674 -15.576 1.00 1.00 C ATOM 149 OG1 THR A 12 12.464 -1.426 -14.371 1.00 1.00 O ATOM 150 CG2 THR A 12 12.703 -1.582 -16.765 1.00 1.00 C ATOM 0 H THR A 12 12.506 0.869 -13.613 1.00 1.00 H new ATOM 0 HA THR A 12 14.398 0.104 -15.436 1.00 1.00 H new ATOM 0 HB THR A 12 11.373 -0.275 -15.692 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.664 -1.265 -13.829 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.988 -2.404 -16.799 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.639 -1.008 -17.689 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.711 -1.982 -16.655 1.00 1.00 H new ATOM 158 N GLN A 13 12.169 2.032 -16.970 1.00 1.00 N ATOM 159 CA GLN A 13 11.980 2.868 -18.194 1.00 1.00 C ATOM 160 C GLN A 13 12.045 4.356 -17.809 1.00 1.00 C ATOM 161 O GLN A 13 11.174 5.136 -18.155 1.00 1.00 O ATOM 162 CB GLN A 13 10.619 2.539 -18.826 1.00 1.00 C ATOM 163 CG GLN A 13 10.824 1.688 -20.083 1.00 1.00 C ATOM 164 CD GLN A 13 11.237 0.268 -19.682 1.00 1.00 C ATOM 165 OE1 GLN A 13 12.374 -0.115 -19.866 1.00 1.00 O ATOM 166 NE2 GLN A 13 10.357 -0.522 -19.140 1.00 1.00 N ATOM 0 H GLN A 13 11.402 2.075 -16.299 1.00 1.00 H new ATOM 0 HA GLN A 13 12.768 2.655 -18.917 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.995 2.003 -18.110 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.094 3.460 -19.080 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.905 1.658 -20.668 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.590 2.135 -20.716 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.403 -0.195 -18.988 1.00 1.00 H new ATOM 0 HE22 GLN A 13 10.621 -1.469 -18.867 1.00 1.00 H new ATOM 175 N LYS A 14 13.080 4.736 -17.079 1.00 1.00 N ATOM 176 CA LYS A 14 13.256 6.159 -16.625 1.00 1.00 C ATOM 177 C LYS A 14 11.915 6.735 -16.141 1.00 1.00 C ATOM 178 O LYS A 14 11.588 7.886 -16.376 1.00 1.00 O ATOM 179 CB LYS A 14 13.858 7.015 -17.760 1.00 1.00 C ATOM 180 CG LYS A 14 12.894 7.118 -18.948 1.00 1.00 C ATOM 181 CD LYS A 14 13.531 7.962 -20.055 1.00 1.00 C ATOM 182 CE LYS A 14 13.772 9.390 -19.551 1.00 1.00 C ATOM 183 NZ LYS A 14 12.717 10.295 -20.087 1.00 1.00 N ATOM 0 H LYS A 14 13.822 4.105 -16.775 1.00 1.00 H new ATOM 0 HA LYS A 14 13.952 6.179 -15.786 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.085 8.013 -17.385 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.800 6.576 -18.090 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.659 6.123 -19.325 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.954 7.568 -18.629 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.474 7.514 -20.369 1.00 1.00 H new ATOM 0 HD3 LYS A 14 12.881 7.981 -20.930 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.761 9.408 -18.461 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.756 9.736 -19.866 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 12.883 11.263 -19.744 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 12.747 10.286 -21.127 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 11.783 9.969 -19.765 1.00 1.00 H new ATOM 197 N ALA A 15 11.146 5.925 -15.451 1.00 1.00 N ATOM 198 CA ALA A 15 9.824 6.377 -14.921 1.00 1.00 C ATOM 199 C ALA A 15 9.964 6.683 -13.424 1.00 1.00 C ATOM 200 O ALA A 15 10.655 5.984 -12.703 1.00 1.00 O ATOM 201 CB ALA A 15 8.787 5.266 -15.130 1.00 1.00 C ATOM 0 H ALA A 15 11.384 4.958 -15.231 1.00 1.00 H new ATOM 0 HA ALA A 15 9.499 7.275 -15.447 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.821 5.593 -14.744 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.698 5.047 -16.194 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.104 4.368 -14.600 1.00 1.00 H new ATOM 207 N GLN A 16 9.322 7.728 -12.954 1.00 1.00 N ATOM 208 CA GLN A 16 9.426 8.090 -11.507 1.00 1.00 C ATOM 209 C GLN A 16 8.104 7.792 -10.792 1.00 1.00 C ATOM 210 O GLN A 16 7.081 8.386 -11.085 1.00 1.00 O ATOM 211 CB GLN A 16 9.752 9.580 -11.372 1.00 1.00 C ATOM 212 CG GLN A 16 11.152 9.853 -11.928 1.00 1.00 C ATOM 213 CD GLN A 16 11.333 11.358 -12.147 1.00 1.00 C ATOM 214 OE1 GLN A 16 11.127 11.855 -13.236 1.00 1.00 O ATOM 215 NE2 GLN A 16 11.711 12.112 -11.150 1.00 1.00 N ATOM 0 H GLN A 16 8.731 8.344 -13.512 1.00 1.00 H new ATOM 0 HA GLN A 16 10.220 7.498 -11.051 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.014 10.174 -11.911 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.701 9.880 -10.325 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.908 9.482 -11.236 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.292 9.319 -12.868 1.00 1.00 H new ATOM 0 HE21 GLN A 16 11.885 11.697 -10.234 1.00 1.00 H new ATOM 0 HE22 GLN A 16 11.832 13.115 -11.287 1.00 1.00 H new ATOM 224 N ALA A 17 8.123 6.874 -9.852 1.00 1.00 N ATOM 225 CA ALA A 17 6.886 6.528 -9.103 1.00 1.00 C ATOM 226 C ALA A 17 6.858 7.304 -7.781 1.00 1.00 C ATOM 227 O ALA A 17 7.732 7.150 -6.943 1.00 1.00 O ATOM 228 CB ALA A 17 6.854 5.025 -8.822 1.00 1.00 C ATOM 0 H ALA A 17 8.953 6.350 -9.575 1.00 1.00 H new ATOM 0 HA ALA A 17 6.014 6.796 -9.699 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.946 4.777 -8.273 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.869 4.478 -9.765 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.724 4.747 -8.228 1.00 1.00 H new ATOM 234 N LYS A 18 5.866 8.144 -7.594 1.00 1.00 N ATOM 235 CA LYS A 18 5.774 8.943 -6.339 1.00 1.00 C ATOM 236 C LYS A 18 4.870 8.231 -5.324 1.00 1.00 C ATOM 237 O LYS A 18 3.661 8.184 -5.473 1.00 1.00 O ATOM 238 CB LYS A 18 5.225 10.349 -6.646 1.00 1.00 C ATOM 239 CG LYS A 18 3.958 10.259 -7.507 1.00 1.00 C ATOM 240 CD LYS A 18 4.294 10.616 -8.960 1.00 1.00 C ATOM 241 CE LYS A 18 4.178 12.130 -9.158 1.00 1.00 C ATOM 242 NZ LYS A 18 4.530 12.476 -10.566 1.00 1.00 N ATOM 0 H LYS A 18 5.114 8.308 -8.264 1.00 1.00 H new ATOM 0 HA LYS A 18 6.771 9.041 -5.910 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.002 10.869 -5.715 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.983 10.936 -7.165 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.543 9.252 -7.456 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.196 10.937 -7.122 1.00 1.00 H new ATOM 0 HD2 LYS A 18 5.303 10.284 -9.202 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.616 10.098 -9.638 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.164 12.460 -8.934 1.00 1.00 H new ATOM 0 HE3 LYS A 18 4.842 12.650 -8.468 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 4.451 13.504 -10.701 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 5.505 12.174 -10.764 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.879 11.991 -11.216 1.00 1.00 H new ATOM 256 N CYS A 19 5.458 7.680 -4.284 1.00 1.00 N ATOM 257 CA CYS A 19 4.656 6.971 -3.238 1.00 1.00 C ATOM 258 C CYS A 19 4.193 7.993 -2.191 1.00 1.00 C ATOM 259 O CYS A 19 4.997 8.686 -1.588 1.00 1.00 O ATOM 260 CB CYS A 19 5.525 5.887 -2.582 1.00 1.00 C ATOM 261 SG CYS A 19 5.226 5.843 -0.792 1.00 1.00 S ATOM 0 H CYS A 19 6.464 7.693 -4.117 1.00 1.00 H new ATOM 0 HA CYS A 19 3.783 6.497 -3.686 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.299 4.915 -3.020 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.578 6.087 -2.777 1.00 1.00 H new ATOM 266 N ASP A 20 2.901 8.097 -1.973 1.00 1.00 N ATOM 267 CA ASP A 20 2.377 9.076 -0.972 1.00 1.00 C ATOM 268 C ASP A 20 0.997 8.637 -0.478 1.00 1.00 C ATOM 269 O ASP A 20 0.156 8.222 -1.255 1.00 1.00 O ATOM 270 CB ASP A 20 2.279 10.465 -1.614 1.00 1.00 C ATOM 271 CG ASP A 20 2.189 11.534 -0.521 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.230 12.007 -0.094 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.079 11.863 -0.131 1.00 1.00 O ATOM 0 H ASP A 20 2.188 7.543 -2.448 1.00 1.00 H new ATOM 0 HA ASP A 20 3.059 9.116 -0.123 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.150 10.647 -2.244 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.402 10.517 -2.260 1.00 1.00 H new ATOM 278 N ASN A 21 0.765 8.732 0.808 1.00 1.00 N ATOM 279 CA ASN A 21 -0.548 8.320 1.384 1.00 1.00 C ATOM 280 C ASN A 21 -0.863 6.882 0.951 1.00 1.00 C ATOM 281 O ASN A 21 -1.992 6.549 0.629 1.00 1.00 O ATOM 282 CB ASN A 21 -1.640 9.277 0.886 1.00 1.00 C ATOM 283 CG ASN A 21 -2.703 9.458 1.974 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.611 10.359 2.784 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.714 8.634 2.027 1.00 1.00 N ATOM 0 H ASN A 21 1.439 9.082 1.489 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.508 8.361 2.472 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.202 10.241 0.628 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.098 8.882 -0.021 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.426 8.747 2.748 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.792 7.878 1.347 1.00 1.00 H new ATOM 292 N ASP A 22 0.132 6.029 0.925 1.00 1.00 N ATOM 293 CA ASP A 22 -0.062 4.611 0.496 1.00 1.00 C ATOM 294 C ASP A 22 -0.492 4.574 -0.972 1.00 1.00 C ATOM 295 O ASP A 22 -1.208 3.685 -1.398 1.00 1.00 O ATOM 296 CB ASP A 22 -1.135 3.950 1.378 1.00 1.00 C ATOM 297 CG ASP A 22 -0.868 2.444 1.475 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.032 2.057 2.277 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.507 1.700 0.747 1.00 1.00 O ATOM 0 H ASP A 22 1.089 6.262 1.189 1.00 1.00 H new ATOM 0 HA ASP A 22 0.875 4.064 0.605 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.127 4.395 2.373 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.125 4.127 0.958 1.00 1.00 H new ATOM 304 N LYS A 23 -0.055 5.540 -1.760 1.00 1.00 N ATOM 305 CA LYS A 23 -0.434 5.565 -3.204 1.00 1.00 C ATOM 306 C LYS A 23 0.806 5.828 -4.058 1.00 1.00 C ATOM 307 O LYS A 23 1.302 6.942 -4.121 1.00 1.00 O ATOM 308 CB LYS A 23 -1.469 6.668 -3.443 1.00 1.00 C ATOM 309 CG LYS A 23 -2.871 6.052 -3.485 1.00 1.00 C ATOM 310 CD LYS A 23 -3.507 6.122 -2.093 1.00 1.00 C ATOM 311 CE LYS A 23 -3.969 7.553 -1.803 1.00 1.00 C ATOM 312 NZ LYS A 23 -5.440 7.660 -2.024 1.00 1.00 N ATOM 0 H LYS A 23 0.546 6.307 -1.458 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.862 4.602 -3.482 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.411 7.414 -2.650 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.258 7.183 -4.380 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.491 6.584 -4.206 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.814 5.016 -3.818 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.354 5.438 -2.036 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.788 5.803 -1.339 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.725 7.823 -0.776 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.442 8.254 -2.450 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.751 8.633 -1.826 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.661 7.420 -3.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.935 7.002 -1.388 1.00 1.00 H new ATOM 326 N CYS A 24 1.306 4.811 -4.717 1.00 1.00 N ATOM 327 CA CYS A 24 2.516 4.981 -5.574 1.00 1.00 C ATOM 328 C CYS A 24 2.078 5.278 -7.014 1.00 1.00 C ATOM 329 O CYS A 24 1.609 4.404 -7.723 1.00 1.00 O ATOM 330 CB CYS A 24 3.353 3.697 -5.535 1.00 1.00 C ATOM 331 SG CYS A 24 4.970 4.004 -6.289 1.00 1.00 S ATOM 0 H CYS A 24 0.924 3.866 -4.696 1.00 1.00 H new ATOM 0 HA CYS A 24 3.118 5.810 -5.203 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.478 3.363 -4.505 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.837 2.898 -6.068 1.00 1.00 H new ATOM 336 N VAL A 25 2.223 6.510 -7.442 1.00 1.00 N ATOM 337 CA VAL A 25 1.813 6.884 -8.831 1.00 1.00 C ATOM 338 C VAL A 25 3.033 6.817 -9.758 1.00 1.00 C ATOM 339 O VAL A 25 3.913 7.659 -9.703 1.00 1.00 O ATOM 340 CB VAL A 25 1.236 8.306 -8.833 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.669 8.634 -10.217 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.115 8.410 -7.791 1.00 1.00 C ATOM 0 H VAL A 25 2.609 7.274 -6.887 1.00 1.00 H new ATOM 0 HA VAL A 25 1.052 6.189 -9.185 1.00 1.00 H new ATOM 0 HB VAL A 25 2.030 9.012 -8.589 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.261 9.645 -10.213 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.463 8.567 -10.961 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.121 7.925 -10.464 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.293 9.421 -7.795 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.675 7.699 -8.034 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.515 8.184 -6.803 1.00 1.00 H new ATOM 352 N CYS A 26 3.091 5.818 -10.608 1.00 1.00 N ATOM 353 CA CYS A 26 4.248 5.682 -11.544 1.00 1.00 C ATOM 354 C CYS A 26 4.121 6.706 -12.676 1.00 1.00 C ATOM 355 O CYS A 26 3.088 6.816 -13.313 1.00 1.00 O ATOM 356 CB CYS A 26 4.270 4.268 -12.134 1.00 1.00 C ATOM 357 SG CYS A 26 5.855 3.987 -12.962 1.00 1.00 S ATOM 0 H CYS A 26 2.382 5.089 -10.692 1.00 1.00 H new ATOM 0 HA CYS A 26 5.174 5.861 -10.997 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.124 3.530 -11.345 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.450 4.145 -12.842 1.00 1.00 H new ATOM 362 N GLU A 27 5.169 7.455 -12.927 1.00 1.00 N ATOM 363 CA GLU A 27 5.134 8.478 -14.013 1.00 1.00 C ATOM 364 C GLU A 27 6.152 8.093 -15.097 1.00 1.00 C ATOM 365 O GLU A 27 7.338 8.335 -14.947 1.00 1.00 O ATOM 366 CB GLU A 27 5.480 9.855 -13.423 1.00 1.00 C ATOM 367 CG GLU A 27 5.644 10.891 -14.546 1.00 1.00 C ATOM 368 CD GLU A 27 4.382 10.930 -15.418 1.00 1.00 C ATOM 369 OE1 GLU A 27 3.367 11.414 -14.941 1.00 1.00 O ATOM 370 OE2 GLU A 27 4.453 10.478 -16.550 1.00 1.00 O ATOM 0 H GLU A 27 6.052 7.398 -12.420 1.00 1.00 H new ATOM 0 HA GLU A 27 4.139 8.522 -14.456 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.694 10.173 -12.738 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.400 9.789 -12.843 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.830 11.876 -14.118 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.510 10.641 -15.158 1.00 1.00 H new