USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 CYS SG : rot 85:sc= -0.0161 USER MOD Set 1.2: A 9 CYS SG : rot -94:sc= 2.01 USER MOD Set 1.3: A 26 CYS SG : rot -146:sc= 0.0911 USER MOD Set 1.4: A 29 CYS SG : rot 150:sc= -0.696! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -162:sc= -0.738 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -29:sc= -0.0539 USER MOD Single : A 32 SER OG : rot 29:sc= 0.502 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -0.0999 (180deg=-0.492) USER MOD Single : A 39 GLN : amide:sc= -0.0342 X(o=-0.034,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 3.798 1.501 -0.878 1.00 1.00 N ATOM 19 CA ASP A 2 4.575 1.764 0.321 1.00 1.00 C ATOM 20 C ASP A 2 4.603 3.270 0.587 1.00 1.00 C ATOM 21 O ASP A 2 5.478 3.977 0.087 1.00 1.00 O ATOM 22 CB ASP A 2 6.019 1.286 0.157 1.00 1.00 C ATOM 23 CG ASP A 2 6.175 -0.095 -0.482 1.00 1.00 C ATOM 24 OD1 ASP A 2 7.007 -0.294 -1.380 1.00 1.00 O ATOM 25 OD2 ASP A 2 5.386 -1.004 -0.016 1.00 1.00 O ATOM 0 HA ASP A 2 4.109 1.229 1.148 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.560 2.013 -0.449 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.495 1.272 1.138 1.00 1.00 H new ATOM 31 N ILE A 3 3.635 3.718 1.372 1.00 1.00 N ATOM 32 CA ILE A 3 3.537 5.128 1.710 1.00 1.00 C ATOM 33 C ILE A 3 3.171 5.270 3.189 1.00 1.00 C ATOM 34 O ILE A 3 2.358 4.528 3.734 1.00 1.00 O ATOM 35 CB ILE A 3 2.565 5.839 0.766 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.112 5.869 -0.663 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.228 7.240 1.279 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.973 5.882 -1.686 1.00 1.00 C ATOM 0 H ILE A 3 2.911 3.129 1.784 1.00 1.00 H new ATOM 0 HA ILE A 3 4.499 5.620 1.570 1.00 1.00 H new ATOM 0 HB ILE A 3 1.635 5.272 0.744 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.737 6.751 -0.798 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.747 4.999 -0.831 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.536 7.723 0.590 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.767 7.166 2.264 1.00 1.00 H new ATOM 0 HG23 ILE A 3 3.141 7.831 1.350 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.389 5.903 -2.693 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.364 4.986 -1.564 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.354 6.766 -1.530 1.00 1.00 H new ATOM 50 N TYR A 4 3.801 6.254 3.834 1.00 1.00 N ATOM 51 CA TYR A 4 3.566 6.518 5.239 1.00 1.00 C ATOM 52 C TYR A 4 2.942 7.896 5.409 1.00 1.00 C ATOM 53 O TYR A 4 3.677 8.863 5.602 1.00 1.00 O ATOM 54 CB TYR A 4 4.887 6.426 6.000 1.00 1.00 C ATOM 55 CG TYR A 4 5.291 5.010 6.334 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.540 4.266 7.253 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.416 4.440 5.727 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.915 2.954 7.564 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.791 3.128 6.036 1.00 1.00 C ATOM 60 CZ TYR A 4 6.040 2.385 6.955 1.00 1.00 C ATOM 61 OH TYR A 4 6.405 1.105 7.258 1.00 1.00 O ATOM 0 H TYR A 4 4.479 6.878 3.396 1.00 1.00 H new ATOM 0 HA TYR A 4 2.876 5.777 5.641 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.674 6.889 5.404 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.806 7.000 6.923 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.672 4.705 7.722 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.996 5.014 5.019 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.337 2.381 8.273 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.659 2.689 5.566 1.00 1.00 H new ATOM 0 HH TYR A 4 7.206 0.864 6.748 1.00 1.00 H new ATOM 71 N VAL A 5 1.621 7.961 5.336 1.00 1.00 N ATOM 72 CA VAL A 5 0.924 9.228 5.483 1.00 1.00 C ATOM 73 C VAL A 5 0.547 9.428 6.953 1.00 1.00 C ATOM 74 O VAL A 5 -0.137 8.591 7.541 1.00 1.00 O ATOM 75 CB VAL A 5 -0.282 9.275 4.545 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.054 10.586 4.707 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.146 9.068 3.090 1.00 1.00 C ATOM 0 H VAL A 5 1.014 7.157 5.177 1.00 1.00 H new ATOM 0 HA VAL A 5 1.572 10.056 5.197 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.949 8.458 4.818 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.907 10.592 4.028 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.408 10.676 5.734 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.399 11.425 4.474 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.731 9.106 2.444 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.844 9.854 2.801 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.630 8.097 2.988 1.00 1.00 H new ATOM 87 N CYS A 6 1.008 10.541 7.503 1.00 1.00 N ATOM 88 CA CYS A 6 0.727 10.862 8.892 1.00 1.00 C ATOM 89 C CYS A 6 -0.791 10.925 9.073 1.00 1.00 C ATOM 90 O CYS A 6 -1.522 11.191 8.121 1.00 1.00 O ATOM 91 CB CYS A 6 1.407 12.163 9.321 1.00 1.00 C ATOM 92 SG CYS A 6 1.405 12.472 11.124 1.00 1.00 S ATOM 0 H CYS A 6 1.575 11.232 7.012 1.00 1.00 H new ATOM 0 HA CYS A 6 1.137 10.085 9.537 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.439 12.150 8.970 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.912 12.997 8.823 1.00 1.00 H new ATOM 0 HG CYS A 6 2.415 11.862 11.670 1.00 1.00 H new ATOM 97 N THR A 7 -1.220 10.675 10.301 1.00 1.00 N ATOM 98 CA THR A 7 -2.637 10.699 10.619 1.00 1.00 C ATOM 99 C THR A 7 -2.959 11.886 11.529 1.00 1.00 C ATOM 100 O THR A 7 -4.039 11.950 12.114 1.00 1.00 O ATOM 101 CB THR A 7 -3.008 9.347 11.231 1.00 1.00 C ATOM 102 OG1 THR A 7 -1.972 9.098 12.178 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.882 8.197 10.230 1.00 1.00 C ATOM 0 H THR A 7 -0.610 10.455 11.088 1.00 1.00 H new ATOM 0 HA THR A 7 -3.241 10.843 9.723 1.00 1.00 H new ATOM 0 HB THR A 7 -4.029 9.388 11.610 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.967 8.147 12.415 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.157 7.260 10.715 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.546 8.376 9.385 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.853 8.134 9.876 1.00 1.00 H new ATOM 111 N VAL A 8 -2.001 12.798 11.619 1.00 1.00 N ATOM 112 CA VAL A 8 -2.170 13.981 12.448 1.00 1.00 C ATOM 113 C VAL A 8 -2.307 15.211 11.550 1.00 1.00 C ATOM 114 O VAL A 8 -3.255 15.983 11.688 1.00 1.00 O ATOM 115 CB VAL A 8 -1.013 14.091 13.442 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.981 15.475 14.094 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.093 12.989 14.500 1.00 1.00 C ATOM 0 H VAL A 8 -1.106 12.742 11.132 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.083 13.908 13.039 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.083 13.959 12.890 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.149 15.527 14.796 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.855 16.237 13.325 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.916 15.648 14.626 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.259 13.090 15.194 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.032 13.076 15.046 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.045 12.014 14.014 1.00 1.00 H new ATOM 127 N CYS A 9 -1.345 15.358 10.650 1.00 1.00 N ATOM 128 CA CYS A 9 -1.347 16.482 9.730 1.00 1.00 C ATOM 129 C CYS A 9 -1.674 15.958 8.331 1.00 1.00 C ATOM 130 O CYS A 9 -2.079 16.722 7.456 1.00 1.00 O ATOM 131 CB CYS A 9 -0.016 17.238 9.758 1.00 1.00 C ATOM 132 SG CYS A 9 1.470 16.174 9.851 1.00 1.00 S ATOM 0 H CYS A 9 -0.559 14.717 10.539 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.107 17.202 10.034 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.053 17.857 8.863 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.016 17.913 10.613 1.00 1.00 H new ATOM 0 HG CYS A 9 1.822 16.027 11.094 1.00 1.00 H new ATOM 137 N GLY A 10 -1.488 14.657 8.162 1.00 1.00 N ATOM 138 CA GLY A 10 -1.759 14.021 6.884 1.00 1.00 C ATOM 139 C GLY A 10 -0.509 14.014 5.999 1.00 1.00 C ATOM 140 O GLY A 10 -0.558 13.728 4.805 1.00 1.00 O ATOM 0 H GLY A 10 -1.153 14.026 8.890 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.099 12.998 7.047 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.566 14.548 6.375 1.00 1.00 H new ATOM 144 N TYR A 11 0.625 14.339 6.623 1.00 1.00 N ATOM 145 CA TYR A 11 1.894 14.379 5.925 1.00 1.00 C ATOM 146 C TYR A 11 1.997 13.199 4.971 1.00 1.00 C ATOM 147 O TYR A 11 1.305 12.204 5.180 1.00 1.00 O ATOM 148 CB TYR A 11 3.032 14.355 6.941 1.00 1.00 C ATOM 149 CG TYR A 11 4.394 14.576 6.326 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.568 15.558 5.343 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.482 13.798 6.739 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.830 15.762 4.773 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.745 14.003 6.169 1.00 1.00 C ATOM 154 CZ TYR A 11 6.919 14.984 5.186 1.00 1.00 C ATOM 155 OH TYR A 11 8.148 15.183 4.630 1.00 1.00 O ATOM 0 H TYR A 11 0.681 14.578 7.613 1.00 1.00 H new ATOM 0 HA TYR A 11 1.964 15.297 5.342 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.853 15.123 7.693 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.027 13.395 7.458 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.728 16.158 5.025 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.348 13.040 7.497 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.964 16.519 4.015 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.585 13.404 6.488 1.00 1.00 H new ATOM 0 HH TYR A 11 8.792 14.561 5.029 1.00 1.00 H new ATOM 165 N GLU A 12 2.843 13.325 3.960 1.00 1.00 N ATOM 166 CA GLU A 12 3.017 12.256 2.991 1.00 1.00 C ATOM 167 C GLU A 12 4.501 11.922 2.830 1.00 1.00 C ATOM 168 O GLU A 12 5.301 12.718 2.345 1.00 1.00 O ATOM 169 CB GLU A 12 2.389 12.626 1.646 1.00 1.00 C ATOM 170 CG GLU A 12 1.090 11.853 1.415 1.00 1.00 C ATOM 171 CD GLU A 12 0.552 12.093 0.002 1.00 1.00 C ATOM 172 OE1 GLU A 12 0.712 13.195 -0.543 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.050 11.084 -0.531 1.00 1.00 O ATOM 0 H GLU A 12 3.416 14.152 3.790 1.00 1.00 H new ATOM 0 HA GLU A 12 2.503 11.369 3.362 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.189 13.697 1.617 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.092 12.411 0.841 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.265 10.788 1.565 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.345 12.160 2.149 1.00 1.00 H new ATOM 181 N TYR A 13 4.855 10.707 3.254 1.00 1.00 N ATOM 182 CA TYR A 13 6.225 10.239 3.174 1.00 1.00 C ATOM 183 C TYR A 13 6.375 9.282 1.999 1.00 1.00 C ATOM 184 O TYR A 13 5.366 8.770 1.518 1.00 1.00 O ATOM 185 CB TYR A 13 6.605 9.552 4.482 1.00 1.00 C ATOM 186 CG TYR A 13 8.048 9.110 4.534 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.068 10.062 4.636 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.364 7.747 4.480 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.406 9.652 4.683 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.702 7.337 4.527 1.00 1.00 C ATOM 191 CZ TYR A 13 10.723 8.289 4.628 1.00 1.00 C ATOM 192 OH TYR A 13 12.026 7.889 4.674 1.00 1.00 O ATOM 0 H TYR A 13 4.203 10.033 3.656 1.00 1.00 H new ATOM 0 HA TYR A 13 6.894 11.085 3.016 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.412 10.234 5.310 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.962 8.684 4.627 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.823 11.113 4.678 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.576 7.012 4.402 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.194 10.387 4.762 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.946 6.286 4.485 1.00 1.00 H new ATOM 0 HH TYR A 13 12.596 8.587 4.290 1.00 1.00 H new ATOM 202 N ASP A 14 7.607 9.064 1.565 1.00 1.00 N ATOM 203 CA ASP A 14 7.861 8.168 0.450 1.00 1.00 C ATOM 204 C ASP A 14 9.072 7.290 0.772 1.00 1.00 C ATOM 205 O ASP A 14 10.221 7.651 0.530 1.00 1.00 O ATOM 206 CB ASP A 14 8.171 8.952 -0.826 1.00 1.00 C ATOM 207 CG ASP A 14 7.851 8.217 -2.129 1.00 1.00 C ATOM 208 OD1 ASP A 14 6.836 7.514 -2.235 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.708 8.392 -3.079 1.00 1.00 O ATOM 0 H ASP A 14 8.441 9.493 1.966 1.00 1.00 H new ATOM 0 HA ASP A 14 6.968 7.563 0.294 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.610 9.886 -0.806 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.229 9.215 -0.825 1.00 1.00 H new ATOM 215 N PRO A 15 8.783 6.112 1.330 1.00 1.00 N ATOM 216 CA PRO A 15 9.770 5.127 1.714 1.00 1.00 C ATOM 217 C PRO A 15 10.929 5.153 0.726 1.00 1.00 C ATOM 218 O PRO A 15 10.821 4.537 -0.333 1.00 1.00 O ATOM 219 CB PRO A 15 9.033 3.790 1.657 1.00 1.00 C ATOM 220 CG PRO A 15 7.621 4.249 2.191 1.00 1.00 C ATOM 221 CD PRO A 15 7.442 5.656 1.628 1.00 1.00 C ATOM 0 HA PRO A 15 10.190 5.311 2.703 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.986 3.380 0.648 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.493 3.030 2.289 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.830 3.581 1.850 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.589 4.250 3.281 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.820 5.647 0.733 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.953 6.311 2.349 1.00 1.00 H new ATOM 229 N ALA A 16 11.996 5.854 1.080 1.00 1.00 N ATOM 230 CA ALA A 16 13.155 5.946 0.209 1.00 1.00 C ATOM 231 C ALA A 16 14.255 6.742 0.913 1.00 1.00 C ATOM 232 O ALA A 16 14.591 7.848 0.494 1.00 1.00 O ATOM 233 CB ALA A 16 12.743 6.574 -1.123 1.00 1.00 C ATOM 0 H ALA A 16 12.082 6.364 1.959 1.00 1.00 H new ATOM 0 HA ALA A 16 13.553 4.954 -0.007 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.612 6.643 -1.777 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.981 5.955 -1.597 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.342 7.572 -0.946 1.00 1.00 H new ATOM 239 N PHE A 17 14.787 6.145 1.971 1.00 1.00 N ATOM 240 CA PHE A 17 15.843 6.785 2.737 1.00 1.00 C ATOM 241 C PHE A 17 16.994 5.812 3.001 1.00 1.00 C ATOM 242 O PHE A 17 17.097 4.776 2.348 1.00 1.00 O ATOM 243 CB PHE A 17 15.232 7.208 4.074 1.00 1.00 C ATOM 244 CG PHE A 17 15.335 8.708 4.358 1.00 1.00 C ATOM 245 CD1 PHE A 17 14.824 9.604 3.473 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.937 9.144 5.498 1.00 1.00 C ATOM 247 CE1 PHE A 17 14.920 10.997 3.737 1.00 1.00 C ATOM 248 CE2 PHE A 17 16.032 10.537 5.762 1.00 1.00 C ATOM 249 CZ PHE A 17 15.521 11.433 4.876 1.00 1.00 C ATOM 0 H PHE A 17 14.507 5.227 2.315 1.00 1.00 H new ATOM 0 HA PHE A 17 16.241 7.636 2.184 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.182 6.917 4.090 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.727 6.662 4.877 1.00 1.00 H new ATOM 0 HD1 PHE A 17 14.345 9.257 2.569 1.00 1.00 H new ATOM 0 HD2 PHE A 17 16.342 8.432 6.202 1.00 1.00 H new ATOM 0 HE1 PHE A 17 14.516 11.709 3.033 1.00 1.00 H new ATOM 0 HE2 PHE A 17 16.510 10.884 6.666 1.00 1.00 H new ATOM 0 HZ PHE A 17 15.593 12.492 5.077 1.00 1.00 H new ATOM 259 N GLU A 18 17.831 6.182 3.959 1.00 1.00 N ATOM 260 CA GLU A 18 18.971 5.356 4.317 1.00 1.00 C ATOM 261 C GLU A 18 19.046 5.183 5.835 1.00 1.00 C ATOM 262 O GLU A 18 18.948 4.067 6.343 1.00 1.00 O ATOM 263 CB GLU A 18 20.271 5.947 3.768 1.00 1.00 C ATOM 264 CG GLU A 18 21.293 4.845 3.476 1.00 1.00 C ATOM 265 CD GLU A 18 21.878 5.001 2.070 1.00 1.00 C ATOM 266 OE1 GLU A 18 21.123 5.080 1.089 1.00 1.00 O ATOM 267 OE2 GLU A 18 23.166 5.039 2.017 1.00 1.00 O ATOM 0 H GLU A 18 17.742 7.043 4.498 1.00 1.00 H new ATOM 0 HA GLU A 18 18.838 4.373 3.865 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.064 6.507 2.856 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.687 6.652 4.488 1.00 1.00 H new ATOM 0 HG2 GLU A 18 22.094 4.882 4.214 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.818 3.869 3.570 1.00 1.00 H new ATOM 275 N ASP A 19 19.220 6.305 6.519 1.00 1.00 N ATOM 276 CA ASP A 19 19.309 6.293 7.969 1.00 1.00 C ATOM 277 C ASP A 19 17.924 6.557 8.563 1.00 1.00 C ATOM 278 O ASP A 19 17.447 7.691 8.558 1.00 1.00 O ATOM 279 CB ASP A 19 20.254 7.385 8.472 1.00 1.00 C ATOM 280 CG ASP A 19 21.526 6.875 9.153 1.00 1.00 C ATOM 281 OD1 ASP A 19 22.350 6.185 8.535 1.00 1.00 O ATOM 282 OD2 ASP A 19 21.658 7.220 10.390 1.00 1.00 O ATOM 0 H ASP A 19 19.302 7.229 6.095 1.00 1.00 H new ATOM 0 HA ASP A 19 19.689 5.318 8.275 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.539 8.015 7.629 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.712 8.018 9.175 1.00 1.00 H new ATOM 288 N LEU A 20 17.316 5.490 9.062 1.00 1.00 N ATOM 289 CA LEU A 20 15.995 5.593 9.658 1.00 1.00 C ATOM 290 C LEU A 20 16.052 5.091 11.102 1.00 1.00 C ATOM 291 O LEU A 20 15.743 3.941 11.406 1.00 1.00 O ATOM 292 CB LEU A 20 14.960 4.867 8.796 1.00 1.00 C ATOM 293 CG LEU A 20 13.501 5.015 9.233 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.619 5.448 8.059 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.992 3.730 9.888 1.00 1.00 C ATOM 0 H LEU A 20 17.714 4.551 9.066 1.00 1.00 H new ATOM 0 HA LEU A 20 15.673 6.634 9.693 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.050 5.230 7.772 1.00 1.00 H new ATOM 0 HB3 LEU A 20 15.208 3.806 8.782 1.00 1.00 H new ATOM 0 HG LEU A 20 13.447 5.803 9.985 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.587 5.546 8.396 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.968 6.407 7.676 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.673 4.700 7.268 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.953 3.862 10.189 1.00 1.00 H new ATOM 0 HD22 LEU A 20 13.062 2.907 9.177 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.598 3.504 10.765 1.00 1.00 H new ATOM 307 N PRO A 21 16.460 5.993 11.998 1.00 1.00 N ATOM 308 CA PRO A 21 16.588 5.736 13.415 1.00 1.00 C ATOM 309 C PRO A 21 15.284 5.160 13.949 1.00 1.00 C ATOM 310 O PRO A 21 14.367 4.935 13.159 1.00 1.00 O ATOM 311 CB PRO A 21 16.878 7.100 14.037 1.00 1.00 C ATOM 312 CG PRO A 21 17.573 7.864 12.908 1.00 1.00 C ATOM 313 CD PRO A 21 16.832 7.354 11.674 1.00 1.00 C ATOM 0 HA PRO A 21 17.373 5.016 13.646 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.963 7.599 14.356 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.517 7.013 14.916 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.475 8.943 13.025 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.640 7.644 12.863 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.954 7.963 11.461 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.467 7.390 10.789 1.00 1.00 H new ATOM 321 N ASP A 22 15.223 4.935 15.253 1.00 1.00 N ATOM 322 CA ASP A 22 14.024 4.386 15.863 1.00 1.00 C ATOM 323 C ASP A 22 13.355 5.461 16.723 1.00 1.00 C ATOM 324 O ASP A 22 12.997 5.208 17.871 1.00 1.00 O ATOM 325 CB ASP A 22 14.360 3.199 16.767 1.00 1.00 C ATOM 326 CG ASP A 22 15.491 3.447 17.768 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.679 3.408 17.412 1.00 1.00 O ATOM 328 OD2 ASP A 22 15.107 3.694 18.974 1.00 1.00 O ATOM 0 H ASP A 22 15.985 5.123 15.905 1.00 1.00 H new ATOM 0 HA ASP A 22 13.361 4.054 15.064 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.463 2.916 17.318 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.630 2.349 16.140 1.00 1.00 H new ATOM 334 N ASP A 23 13.209 6.639 16.133 1.00 1.00 N ATOM 335 CA ASP A 23 12.590 7.753 16.831 1.00 1.00 C ATOM 336 C ASP A 23 12.367 8.904 15.848 1.00 1.00 C ATOM 337 O ASP A 23 12.824 10.021 16.081 1.00 1.00 O ATOM 338 CB ASP A 23 13.489 8.263 17.959 1.00 1.00 C ATOM 339 CG ASP A 23 14.991 8.147 17.692 1.00 1.00 C ATOM 340 OD1 ASP A 23 15.468 8.453 16.590 1.00 1.00 O ATOM 341 OD2 ASP A 23 15.690 7.717 18.688 1.00 1.00 O ATOM 0 H ASP A 23 13.509 6.846 15.180 1.00 1.00 H new ATOM 0 HA ASP A 23 11.646 7.406 17.251 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.249 9.309 18.150 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.253 7.711 18.869 1.00 1.00 H new ATOM 347 N TRP A 24 11.664 8.590 14.770 1.00 1.00 N ATOM 348 CA TRP A 24 11.373 9.584 13.750 1.00 1.00 C ATOM 349 C TRP A 24 10.065 10.281 14.128 1.00 1.00 C ATOM 350 O TRP A 24 9.119 9.633 14.575 1.00 1.00 O ATOM 351 CB TRP A 24 11.332 8.947 12.359 1.00 1.00 C ATOM 352 CG TRP A 24 11.484 9.948 11.213 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.437 10.875 11.046 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.613 10.086 10.070 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.245 11.597 9.885 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.100 11.101 9.274 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.450 9.374 9.723 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.489 11.498 8.078 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.851 9.784 8.525 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.329 10.805 7.711 1.00 1.00 C ATOM 0 H TRP A 24 11.287 7.661 14.580 1.00 1.00 H new ATOM 0 HA TRP A 24 12.164 10.332 13.704 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.126 8.204 12.287 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.387 8.416 12.241 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.254 11.037 11.734 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.835 12.354 9.540 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.051 8.576 10.331 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.891 12.296 7.471 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.954 9.271 8.211 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.808 11.062 6.800 1.00 1.00 H new ATOM 371 N ALA A 25 10.052 11.591 13.935 1.00 1.00 N ATOM 372 CA ALA A 25 8.875 12.383 14.249 1.00 1.00 C ATOM 373 C ALA A 25 8.495 13.230 13.033 1.00 1.00 C ATOM 374 O ALA A 25 9.355 13.846 12.407 1.00 1.00 O ATOM 375 CB ALA A 25 9.150 13.236 15.489 1.00 1.00 C ATOM 0 H ALA A 25 10.838 12.125 13.565 1.00 1.00 H new ATOM 0 HA ALA A 25 8.028 11.736 14.478 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.267 13.830 15.725 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.386 12.587 16.332 1.00 1.00 H new ATOM 0 HB3 ALA A 25 9.993 13.899 15.295 1.00 1.00 H new ATOM 381 N CYS A 26 7.204 13.232 12.734 1.00 1.00 N ATOM 382 CA CYS A 26 6.698 13.992 11.603 1.00 1.00 C ATOM 383 C CYS A 26 7.296 15.399 11.666 1.00 1.00 C ATOM 384 O CYS A 26 6.928 16.228 12.495 1.00 1.00 O ATOM 385 CB CYS A 26 5.168 14.021 11.579 1.00 1.00 C ATOM 386 SG CYS A 26 4.433 14.346 9.935 1.00 1.00 S ATOM 0 H CYS A 26 6.493 12.719 13.255 1.00 1.00 H new ATOM 0 HA CYS A 26 7.000 13.511 10.673 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.795 13.065 11.946 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.822 14.786 12.274 1.00 1.00 H new ATOM 0 HG CYS A 26 3.338 15.033 10.077 1.00 1.00 H new ATOM 391 N PRO A 27 8.240 15.653 10.756 1.00 1.00 N ATOM 392 CA PRO A 27 8.935 16.915 10.633 1.00 1.00 C ATOM 393 C PRO A 27 7.929 18.057 10.658 1.00 1.00 C ATOM 394 O PRO A 27 8.323 19.190 10.936 1.00 1.00 O ATOM 395 CB PRO A 27 9.645 16.841 9.282 1.00 1.00 C ATOM 396 CG PRO A 27 9.951 15.331 9.165 1.00 1.00 C ATOM 397 CD PRO A 27 8.696 14.702 9.766 1.00 1.00 C ATOM 0 HA PRO A 27 9.638 17.093 11.446 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.012 17.194 8.468 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.553 17.444 9.264 1.00 1.00 H new ATOM 0 HG2 PRO A 27 10.104 15.025 8.130 1.00 1.00 H new ATOM 0 HG3 PRO A 27 10.850 15.053 9.716 1.00 1.00 H new ATOM 0 HD2 PRO A 27 7.936 14.531 9.004 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.917 13.735 10.219 1.00 1.00 H new ATOM 405 N VAL A 28 6.673 17.748 10.374 1.00 1.00 N ATOM 406 CA VAL A 28 5.635 18.766 10.369 1.00 1.00 C ATOM 407 C VAL A 28 5.130 18.979 11.797 1.00 1.00 C ATOM 408 O VAL A 28 5.653 19.822 12.525 1.00 1.00 O ATOM 409 CB VAL A 28 4.523 18.373 9.394 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.370 19.379 9.444 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.066 18.233 7.971 1.00 1.00 C ATOM 0 H VAL A 28 6.350 16.808 10.146 1.00 1.00 H new ATOM 0 HA VAL A 28 6.034 19.718 10.020 1.00 1.00 H new ATOM 0 HB VAL A 28 4.135 17.402 9.702 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.593 19.077 8.742 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.957 19.409 10.452 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.739 20.369 9.174 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.255 17.953 7.298 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.493 19.183 7.649 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.837 17.463 7.950 1.00 1.00 H new ATOM 421 N CYS A 29 4.119 18.202 12.156 1.00 1.00 N ATOM 422 CA CYS A 29 3.537 18.296 13.485 1.00 1.00 C ATOM 423 C CYS A 29 4.623 17.956 14.508 1.00 1.00 C ATOM 424 O CYS A 29 4.813 18.685 15.481 1.00 1.00 O ATOM 425 CB CYS A 29 2.313 17.391 13.631 1.00 1.00 C ATOM 426 SG CYS A 29 2.579 15.651 13.128 1.00 1.00 S ATOM 0 H CYS A 29 3.688 17.504 11.550 1.00 1.00 H new ATOM 0 HA CYS A 29 3.179 19.311 13.658 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.988 17.408 14.671 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.499 17.806 13.036 1.00 1.00 H new ATOM 0 HG CYS A 29 1.807 14.874 13.828 1.00 1.00 H new ATOM 431 N GLY A 30 5.307 16.850 14.255 1.00 1.00 N ATOM 432 CA GLY A 30 6.367 16.406 15.143 1.00 1.00 C ATOM 433 C GLY A 30 6.023 15.056 15.776 1.00 1.00 C ATOM 434 O GLY A 30 6.902 14.365 16.290 1.00 1.00 O ATOM 0 H GLY A 30 5.147 16.248 13.447 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.301 16.324 14.587 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.526 17.148 15.925 1.00 1.00 H new ATOM 438 N ALA A 31 4.743 14.721 15.718 1.00 1.00 N ATOM 439 CA ALA A 31 4.272 13.467 16.280 1.00 1.00 C ATOM 440 C ALA A 31 5.227 12.341 15.874 1.00 1.00 C ATOM 441 O ALA A 31 5.926 12.449 14.869 1.00 1.00 O ATOM 442 CB ALA A 31 2.836 13.208 15.819 1.00 1.00 C ATOM 0 H ALA A 31 4.017 15.296 15.290 1.00 1.00 H new ATOM 0 HA ALA A 31 4.261 13.514 17.369 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.483 12.267 16.241 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.193 14.021 16.157 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.808 13.151 14.731 1.00 1.00 H new ATOM 448 N SER A 32 5.223 11.288 16.678 1.00 1.00 N ATOM 449 CA SER A 32 6.080 10.144 16.415 1.00 1.00 C ATOM 450 C SER A 32 5.604 9.411 15.159 1.00 1.00 C ATOM 451 O SER A 32 4.592 9.780 14.567 1.00 1.00 O ATOM 452 CB SER A 32 6.104 9.189 17.610 1.00 1.00 C ATOM 453 OG SER A 32 4.811 9.017 18.183 1.00 1.00 O ATOM 0 H SER A 32 4.641 11.203 17.511 1.00 1.00 H new ATOM 0 HA SER A 32 7.095 10.507 16.253 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.491 8.221 17.292 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.788 9.573 18.367 1.00 1.00 H new ATOM 0 HG SER A 32 4.128 9.144 17.492 1.00 1.00 H new ATOM 459 N LYS A 33 6.358 8.386 14.790 1.00 1.00 N ATOM 460 CA LYS A 33 6.026 7.598 13.615 1.00 1.00 C ATOM 461 C LYS A 33 5.121 6.434 14.026 1.00 1.00 C ATOM 462 O LYS A 33 5.252 5.328 13.504 1.00 1.00 O ATOM 463 CB LYS A 33 7.299 7.161 12.886 1.00 1.00 C ATOM 464 CG LYS A 33 8.200 6.334 13.806 1.00 1.00 C ATOM 465 CD LYS A 33 8.450 4.943 13.221 1.00 1.00 C ATOM 466 CE LYS A 33 8.333 3.866 14.302 1.00 1.00 C ATOM 467 NZ LYS A 33 7.913 2.578 13.707 1.00 1.00 N ATOM 0 H LYS A 33 7.198 8.083 15.284 1.00 1.00 H new ATOM 0 HA LYS A 33 5.467 8.199 12.898 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.035 6.575 12.006 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.840 8.039 12.534 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.150 6.849 13.949 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.736 6.242 14.788 1.00 1.00 H new ATOM 0 HD2 LYS A 33 7.732 4.745 12.425 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.442 4.906 12.771 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.291 3.745 14.808 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.611 4.177 15.057 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.838 1.858 14.454 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.989 2.694 13.245 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.616 2.275 13.003 1.00 1.00 H new ATOM 480 N ASP A 34 4.224 6.724 14.956 1.00 1.00 N ATOM 481 CA ASP A 34 3.298 5.715 15.443 1.00 1.00 C ATOM 482 C ASP A 34 1.934 5.920 14.780 1.00 1.00 C ATOM 483 O ASP A 34 1.382 4.993 14.190 1.00 1.00 O ATOM 484 CB ASP A 34 3.110 5.825 16.957 1.00 1.00 C ATOM 485 CG ASP A 34 2.742 7.222 17.463 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.967 8.230 16.777 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.195 7.251 18.631 1.00 1.00 O ATOM 0 H ASP A 34 4.118 7.643 15.386 1.00 1.00 H new ATOM 0 HA ASP A 34 3.709 4.735 15.202 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.331 5.127 17.263 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.031 5.509 17.446 1.00 1.00 H new ATOM 493 N ALA A 35 1.430 7.139 14.901 1.00 1.00 N ATOM 494 CA ALA A 35 0.141 7.477 14.321 1.00 1.00 C ATOM 495 C ALA A 35 0.167 7.177 12.822 1.00 1.00 C ATOM 496 O ALA A 35 -0.881 6.987 12.204 1.00 1.00 O ATOM 497 CB ALA A 35 -0.183 8.943 14.617 1.00 1.00 C ATOM 0 H ALA A 35 1.891 7.905 15.392 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.650 6.872 14.764 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.150 9.197 14.182 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.218 9.097 15.695 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.588 9.581 14.185 1.00 1.00 H new ATOM 503 N PHE A 36 1.375 7.144 12.278 1.00 1.00 N ATOM 504 CA PHE A 36 1.551 6.871 10.861 1.00 1.00 C ATOM 505 C PHE A 36 1.001 5.491 10.497 1.00 1.00 C ATOM 506 O PHE A 36 1.250 4.514 11.202 1.00 1.00 O ATOM 507 CB PHE A 36 3.056 6.898 10.585 1.00 1.00 C ATOM 508 CG PHE A 36 3.621 8.300 10.352 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.846 9.127 11.408 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.897 8.720 9.088 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.370 10.428 11.191 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.422 10.022 8.871 1.00 1.00 C ATOM 513 CZ PHE A 36 4.648 10.849 9.928 1.00 1.00 C ATOM 0 H PHE A 36 2.241 7.302 12.793 1.00 1.00 H new ATOM 0 HA PHE A 36 1.016 7.613 10.269 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.578 6.443 11.427 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.266 6.283 9.710 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.626 8.794 12.411 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.717 8.064 8.249 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.548 11.085 12.030 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.642 10.356 7.868 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.048 11.839 9.764 1.00 1.00 H new ATOM 523 N GLU A 37 0.265 5.454 9.396 1.00 1.00 N ATOM 524 CA GLU A 37 -0.322 4.209 8.930 1.00 1.00 C ATOM 525 C GLU A 37 -0.387 4.194 7.401 1.00 1.00 C ATOM 526 O GLU A 37 -0.591 5.232 6.775 1.00 1.00 O ATOM 527 CB GLU A 37 -1.708 3.994 9.540 1.00 1.00 C ATOM 528 CG GLU A 37 -1.845 2.578 10.103 1.00 1.00 C ATOM 529 CD GLU A 37 -0.718 2.270 11.091 1.00 1.00 C ATOM 530 OE1 GLU A 37 -0.822 2.615 12.278 1.00 1.00 O ATOM 531 OE2 GLU A 37 0.292 1.646 10.588 1.00 1.00 O ATOM 0 H GLU A 37 0.062 6.266 8.813 1.00 1.00 H new ATOM 0 HA GLU A 37 0.313 3.385 9.256 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.877 4.723 10.333 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.473 4.164 8.782 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.809 2.472 10.601 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.826 1.855 9.287 1.00 1.00 H new ATOM 539 N LYS A 38 -0.210 3.003 6.846 1.00 1.00 N ATOM 540 CA LYS A 38 -0.246 2.839 5.403 1.00 1.00 C ATOM 541 C LYS A 38 -1.626 3.248 4.881 1.00 1.00 C ATOM 542 O LYS A 38 -2.636 2.656 5.259 1.00 1.00 O ATOM 543 CB LYS A 38 0.160 1.415 5.015 1.00 1.00 C ATOM 544 CG LYS A 38 0.094 1.219 3.499 1.00 1.00 C ATOM 545 CD LYS A 38 1.337 0.489 2.986 1.00 1.00 C ATOM 546 CE LYS A 38 1.140 -1.028 3.037 1.00 1.00 C ATOM 547 NZ LYS A 38 0.134 -1.454 2.039 1.00 1.00 N ATOM 0 H LYS A 38 -0.042 2.144 7.369 1.00 1.00 H new ATOM 0 HA LYS A 38 0.483 3.495 4.927 1.00 1.00 H new ATOM 0 HB2 LYS A 38 1.171 1.213 5.368 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -0.498 0.699 5.507 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -0.799 0.650 3.241 1.00 1.00 H new ATOM 0 HG3 LYS A 38 0.008 2.188 3.007 1.00 1.00 H new ATOM 0 HD2 LYS A 38 1.548 0.798 1.962 1.00 1.00 H new ATOM 0 HD3 LYS A 38 2.202 0.768 3.588 1.00 1.00 H new ATOM 0 HE2 LYS A 38 2.088 -1.530 2.844 1.00 1.00 H new ATOM 0 HE3 LYS A 38 0.819 -1.326 4.035 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 0.312 -2.442 1.766 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.818 -1.375 2.450 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.200 -0.846 1.198 1.00 1.00 H new ATOM 560 N GLN A 39 -1.624 4.257 4.022 1.00 1.00 N ATOM 561 CA GLN A 39 -2.862 4.751 3.445 1.00 1.00 C ATOM 562 C GLN A 39 -2.671 5.053 1.958 1.00 1.00 C ATOM 563 O GLN A 39 -2.415 6.195 1.580 1.00 1.00 O ATOM 564 CB GLN A 39 -3.361 5.987 4.197 1.00 1.00 C ATOM 565 CG GLN A 39 -3.892 5.611 5.581 1.00 1.00 C ATOM 566 CD GLN A 39 -5.414 5.751 5.641 1.00 1.00 C ATOM 567 OE1 GLN A 39 -5.959 6.618 6.305 1.00 1.00 O ATOM 568 NE2 GLN A 39 -6.069 4.852 4.911 1.00 1.00 N ATOM 0 H GLN A 39 -0.784 4.746 3.712 1.00 1.00 H new ATOM 0 HA GLN A 39 -3.622 3.975 3.543 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.549 6.707 4.299 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -4.149 6.474 3.622 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.608 4.585 5.817 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.434 6.250 6.336 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.552 4.153 4.378 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -7.089 4.862 4.884 1.00 1.00 H new