USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 21 SER OG : rot 80:sc= 0.417 USER MOD Set 1.2: A 22 ASN : amide:sc= 0.228 K(o=0.65,f=-4.5!) USER MOD Single : A 1 GLU N :NH3+ 176:sc= 0.217 (180deg=0.195) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0126 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= 1.24 (180deg=0.894) USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 1.07 (180deg=-1.35!) USER MOD Single : A 19 THR OG1 : rot -65:sc= 1.34 USER MOD Single : A 20 TYR OH : rot 165:sc=-0.00583 USER MOD Single : A 27 ASN : amide:sc= -0.754 X(o=-0.75,f=-1.1) USER MOD Single : A 35 HIS : no HD1:sc= -0.376 X(o=-0.38,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.912 8.287 -2.894 1.00 25.00 N ATOM 2 CA GLU A 1 -7.198 8.212 -3.647 1.00 25.00 C ATOM 3 C GLU A 1 -7.477 6.776 -4.075 1.00 25.00 C ATOM 4 O GLU A 1 -6.573 6.093 -4.528 1.00 25.00 O ATOM 5 CB GLU A 1 -7.139 9.122 -4.878 1.00 25.00 C ATOM 6 CG GLU A 1 -7.044 10.613 -4.538 1.00 25.00 C ATOM 7 CD GLU A 1 -6.918 11.476 -5.760 1.00 25.00 C ATOM 8 OE1 GLU A 1 -7.948 11.443 -6.526 1.00 25.00 O ATOM 9 OE2 GLU A 1 -5.951 12.128 -6.011 1.00 25.00 O ATOM 0 H1 GLU A 1 -5.700 9.280 -2.667 1.00 25.00 H new ATOM 0 H2 GLU A 1 -5.993 7.740 -2.013 1.00 25.00 H new ATOM 0 H3 GLU A 1 -5.145 7.894 -3.476 1.00 25.00 H new ATOM 0 HA GLU A 1 -8.005 8.547 -2.995 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -6.278 8.841 -5.485 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -8.027 8.953 -5.487 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -7.930 10.911 -3.977 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -6.184 10.780 -3.889 1.00 25.00 H new ATOM 18 N ALA A 2 -8.712 6.323 -3.894 1.00 25.00 N ATOM 19 CA ALA A 2 -9.143 4.962 -4.236 1.00 25.00 C ATOM 20 C ALA A 2 -10.668 5.101 -4.298 1.00 25.00 C ATOM 21 O ALA A 2 -11.141 6.226 -4.380 1.00 25.00 O ATOM 22 CB ALA A 2 -8.712 3.965 -3.126 1.00 25.00 C ATOM 0 H ALA A 2 -9.458 6.896 -3.500 1.00 25.00 H new ATOM 0 HA ALA A 2 -8.711 4.579 -5.161 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -9.038 2.960 -3.393 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -7.627 3.979 -3.025 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -9.168 4.255 -2.179 1.00 25.00 H new ATOM 28 N ALA A 3 -11.413 4.005 -4.141 1.00 25.00 N ATOM 29 CA ALA A 3 -12.860 4.097 -3.865 1.00 25.00 C ATOM 30 C ALA A 3 -12.902 4.757 -2.486 1.00 25.00 C ATOM 31 O ALA A 3 -13.065 5.961 -2.359 1.00 25.00 O ATOM 32 CB ALA A 3 -13.512 2.695 -3.860 1.00 25.00 C ATOM 0 H ALA A 3 -11.051 3.053 -4.198 1.00 25.00 H new ATOM 0 HA ALA A 3 -13.416 4.659 -4.616 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -14.578 2.790 -3.654 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -13.371 2.225 -4.833 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -13.047 2.080 -3.089 1.00 25.00 H new ATOM 38 N VAL A 4 -12.608 3.968 -1.467 1.00 25.00 N ATOM 39 CA VAL A 4 -12.123 4.559 -0.220 1.00 25.00 C ATOM 40 C VAL A 4 -11.006 3.661 0.246 1.00 25.00 C ATOM 41 O VAL A 4 -9.868 4.086 0.425 1.00 25.00 O ATOM 42 CB VAL A 4 -13.235 4.661 0.883 1.00 25.00 C ATOM 43 CG1 VAL A 4 -13.755 6.095 0.978 1.00 25.00 C ATOM 44 CG2 VAL A 4 -14.420 3.695 0.600 1.00 25.00 C ATOM 0 H VAL A 4 -12.690 2.951 -1.469 1.00 25.00 H new ATOM 0 HA VAL A 4 -11.795 5.584 -0.395 1.00 25.00 H new ATOM 0 HB VAL A 4 -12.781 4.371 1.831 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -14.526 6.152 1.747 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -12.934 6.763 1.237 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -14.177 6.393 0.018 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -15.168 3.796 1.386 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -14.869 3.942 -0.362 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -14.055 2.668 0.577 1.00 25.00 H new ATOM 54 N CYS A 5 -11.304 2.379 0.237 1.00 25.00 N ATOM 55 CA CYS A 5 -10.314 1.310 0.230 1.00 25.00 C ATOM 56 C CYS A 5 -10.553 0.367 -0.955 1.00 25.00 C ATOM 57 O CYS A 5 -11.687 0.278 -1.427 1.00 25.00 O ATOM 58 CB CYS A 5 -10.260 0.583 1.574 1.00 25.00 C ATOM 59 SG CYS A 5 -8.610 -0.100 1.980 1.00 25.00 S ATOM 0 H CYS A 5 -12.265 2.037 0.234 1.00 25.00 H new ATOM 0 HA CYS A 5 -9.326 1.751 0.093 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -10.561 1.273 2.362 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -10.987 -0.229 1.567 1.00 25.00 H new ATOM 64 N THR A 6 -9.556 -0.401 -1.358 1.00 25.00 N ATOM 65 CA THR A 6 -9.761 -1.598 -2.147 1.00 25.00 C ATOM 66 C THR A 6 -9.764 -2.669 -1.051 1.00 25.00 C ATOM 67 O THR A 6 -9.152 -2.441 -0.008 1.00 25.00 O ATOM 68 CB THR A 6 -8.600 -1.817 -3.119 1.00 25.00 C ATOM 69 OG1 THR A 6 -7.354 -1.646 -2.435 1.00 25.00 O ATOM 70 CG2 THR A 6 -8.649 -0.820 -4.262 1.00 25.00 C ATOM 0 H THR A 6 -8.577 -0.209 -1.145 1.00 25.00 H new ATOM 0 HA THR A 6 -10.656 -1.583 -2.769 1.00 25.00 H new ATOM 0 HB THR A 6 -8.687 -2.829 -3.515 1.00 25.00 H new ATOM 0 HG1 THR A 6 -6.614 -1.789 -3.062 1.00 25.00 H new ATOM 0 HG21 THR A 6 -7.812 -0.999 -4.937 1.00 25.00 H new ATOM 0 HG22 THR A 6 -9.586 -0.937 -4.807 1.00 25.00 H new ATOM 0 HG23 THR A 6 -8.584 0.193 -3.864 1.00 25.00 H new ATOM 78 N THR A 7 -10.377 -3.827 -1.250 1.00 25.00 N ATOM 79 CA THR A 7 -10.397 -4.852 -0.186 1.00 25.00 C ATOM 80 C THR A 7 -9.413 -5.960 -0.441 1.00 25.00 C ATOM 81 O THR A 7 -9.317 -6.953 0.268 1.00 25.00 O ATOM 82 CB THR A 7 -11.802 -5.452 -0.034 1.00 25.00 C ATOM 83 OG1 THR A 7 -12.236 -5.943 -1.305 1.00 25.00 O ATOM 84 CG2 THR A 7 -12.802 -4.398 0.430 1.00 25.00 C ATOM 0 H THR A 7 -10.859 -4.088 -2.110 1.00 25.00 H new ATOM 0 HA THR A 7 -10.109 -4.346 0.736 1.00 25.00 H new ATOM 0 HB THR A 7 -11.754 -6.251 0.706 1.00 25.00 H new ATOM 0 HG1 THR A 7 -13.132 -6.330 -1.218 1.00 25.00 H new ATOM 0 HG21 THR A 7 -13.788 -4.851 0.529 1.00 25.00 H new ATOM 0 HG22 THR A 7 -12.488 -3.998 1.394 1.00 25.00 H new ATOM 0 HG23 THR A 7 -12.845 -3.591 -0.301 1.00 25.00 H new ATOM 92 N GLU A 8 -8.674 -5.733 -1.491 1.00 25.00 N ATOM 93 CA GLU A 8 -7.645 -6.640 -1.967 1.00 25.00 C ATOM 94 C GLU A 8 -6.368 -6.627 -1.157 1.00 25.00 C ATOM 95 O GLU A 8 -5.774 -5.571 -0.930 1.00 25.00 O ATOM 96 CB GLU A 8 -7.327 -6.372 -3.426 1.00 25.00 C ATOM 97 CG GLU A 8 -8.366 -6.972 -4.348 1.00 25.00 C ATOM 98 CD GLU A 8 -9.639 -6.162 -4.408 1.00 25.00 C ATOM 99 OE1 GLU A 8 -9.709 -4.977 -4.170 1.00 25.00 O ATOM 100 OE2 GLU A 8 -10.674 -6.866 -4.696 1.00 25.00 O ATOM 0 H GLU A 8 -8.767 -4.892 -2.061 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.070 -7.636 -1.846 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -7.270 -5.296 -3.594 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -6.347 -6.784 -3.666 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -7.948 -7.057 -5.351 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -8.600 -7.983 -4.014 1.00 25.00 H new ATOM 107 N TRP A 9 -5.925 -7.817 -0.788 1.00 25.00 N ATOM 108 CA TRP A 9 -4.610 -7.995 -0.164 1.00 25.00 C ATOM 109 C TRP A 9 -3.609 -7.704 -1.267 1.00 25.00 C ATOM 110 O TRP A 9 -3.474 -8.474 -2.214 1.00 25.00 O ATOM 111 CB TRP A 9 -4.429 -9.427 0.356 1.00 25.00 C ATOM 112 CG TRP A 9 -2.984 -9.794 0.689 1.00 25.00 C ATOM 113 CD1 TRP A 9 -2.157 -10.619 -0.018 1.00 25.00 C ATOM 114 CD2 TRP A 9 -2.189 -9.345 1.809 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.939 -10.747 0.573 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.910 -9.973 1.698 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.419 -8.467 2.886 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.132 -9.740 2.619 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -1.372 -8.233 3.816 1.00 25.00 C ATOM 120 CH2 TRP A 9 -0.107 -8.875 3.668 1.00 25.00 C ATOM 0 H TRP A 9 -6.453 -8.681 -0.907 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.484 -7.338 0.697 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -5.040 -9.557 1.249 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.806 -10.124 -0.393 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.437 -11.111 -0.938 1.00 25.00 H new ATOM 0 HE1 TRP A 9 -0.172 -11.327 0.232 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -3.376 -7.980 3.002 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.091 -10.225 2.507 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.535 -7.561 4.645 1.00 25.00 H new ATOM 0 HH2 TRP A 9 0.675 -8.682 4.387 1.00 25.00 H new ATOM 131 N ASP A 10 -2.990 -6.540 -1.197 1.00 25.00 N ATOM 132 CA ASP A 10 -2.053 -6.115 -2.225 1.00 25.00 C ATOM 133 C ASP A 10 -0.850 -5.472 -1.532 1.00 25.00 C ATOM 134 O ASP A 10 -0.729 -4.246 -1.503 1.00 25.00 O ATOM 135 CB ASP A 10 -2.735 -5.124 -3.174 1.00 25.00 C ATOM 136 CG ASP A 10 -1.936 -4.869 -4.426 1.00 25.00 C ATOM 137 OD1 ASP A 10 -0.798 -5.470 -4.460 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.322 -4.178 -5.322 1.00 25.00 O ATOM 0 H ASP A 10 -3.118 -5.870 -0.439 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.720 -6.966 -2.819 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.718 -5.508 -3.448 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -2.895 -4.180 -2.652 1.00 25.00 H new ATOM 143 N PRO A 11 0.009 -6.299 -0.906 1.00 25.00 N ATOM 144 CA PRO A 11 1.099 -5.720 -0.125 1.00 25.00 C ATOM 145 C PRO A 11 2.100 -4.971 -0.975 1.00 25.00 C ATOM 146 O PRO A 11 2.483 -5.417 -2.058 1.00 25.00 O ATOM 147 CB PRO A 11 1.722 -6.937 0.557 1.00 25.00 C ATOM 148 CG PRO A 11 1.369 -8.084 -0.336 1.00 25.00 C ATOM 149 CD PRO A 11 -0.006 -7.765 -0.796 1.00 25.00 C ATOM 0 HA PRO A 11 0.749 -4.965 0.579 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.802 -6.828 0.656 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.323 -7.078 1.561 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.062 -8.167 -1.173 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.402 -9.033 0.200 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.231 -8.238 -1.752 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.758 -8.108 -0.086 1.00 25.00 H new ATOM 157 N VAL A 12 2.490 -3.807 -0.483 1.00 25.00 N ATOM 158 CA VAL A 12 3.407 -2.921 -1.185 1.00 25.00 C ATOM 159 C VAL A 12 4.256 -2.181 -0.160 1.00 25.00 C ATOM 160 O VAL A 12 3.890 -2.085 1.015 1.00 25.00 O ATOM 161 CB VAL A 12 2.643 -1.879 -2.056 1.00 25.00 C ATOM 162 CG1 VAL A 12 2.124 -2.522 -3.350 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.477 -1.258 -1.282 1.00 25.00 C ATOM 0 H VAL A 12 2.178 -3.447 0.419 1.00 25.00 H new ATOM 0 HA VAL A 12 4.030 -3.525 -1.845 1.00 25.00 H new ATOM 0 HB VAL A 12 3.349 -1.089 -2.313 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.594 -1.775 -3.941 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.964 -2.911 -3.926 1.00 25.00 H new ATOM 0 HG13 VAL A 12 1.444 -3.338 -3.104 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.963 -0.535 -1.916 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.779 -2.041 -0.985 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.857 -0.755 -0.393 1.00 25.00 H new ATOM 173 N CYS A 13 5.377 -1.643 -0.613 1.00 25.00 N ATOM 174 CA CYS A 13 6.289 -0.897 0.241 1.00 25.00 C ATOM 175 C CYS A 13 6.423 0.511 -0.326 1.00 25.00 C ATOM 176 O CYS A 13 6.750 0.676 -1.507 1.00 25.00 O ATOM 177 CB CYS A 13 7.645 -1.589 0.238 1.00 25.00 C ATOM 178 SG CYS A 13 8.766 -1.107 1.587 1.00 25.00 S ATOM 0 H CYS A 13 5.681 -1.711 -1.584 1.00 25.00 H new ATOM 0 HA CYS A 13 5.914 -0.851 1.264 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.485 -2.666 0.288 1.00 25.00 H new ATOM 0 HB3 CYS A 13 8.137 -1.384 -0.713 1.00 25.00 H new ATOM 183 N GLY A 14 6.152 1.517 0.489 1.00 25.00 N ATOM 184 CA GLY A 14 6.238 2.893 0.026 1.00 25.00 C ATOM 185 C GLY A 14 7.656 3.426 0.101 1.00 25.00 C ATOM 186 O GLY A 14 8.505 2.827 0.749 1.00 25.00 O ATOM 0 H GLY A 14 5.873 1.410 1.464 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.881 2.953 -1.002 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.582 3.521 0.629 1.00 25.00 H new ATOM 190 N LYS A 15 7.905 4.574 -0.521 1.00 25.00 N ATOM 191 CA LYS A 15 9.240 5.205 -0.502 1.00 25.00 C ATOM 192 C LYS A 15 9.642 5.690 0.887 1.00 25.00 C ATOM 193 O LYS A 15 10.801 5.950 1.146 1.00 25.00 O ATOM 194 CB LYS A 15 9.297 6.378 -1.488 1.00 25.00 C ATOM 195 CG LYS A 15 9.117 5.954 -2.949 1.00 25.00 C ATOM 196 CD LYS A 15 9.694 6.965 -3.943 1.00 25.00 C ATOM 197 CE LYS A 15 11.235 6.916 -4.010 1.00 25.00 C ATOM 198 NZ LYS A 15 11.750 5.594 -4.519 1.00 25.00 N ATOM 0 H LYS A 15 7.204 5.095 -1.048 1.00 25.00 H new ATOM 0 HA LYS A 15 9.950 4.434 -0.802 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.522 7.099 -1.229 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.255 6.887 -1.381 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.598 4.988 -3.103 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.055 5.818 -3.153 1.00 25.00 H new ATOM 0 HD2 LYS A 15 9.284 6.769 -4.934 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.378 7.969 -3.660 1.00 25.00 H new ATOM 0 HE2 LYS A 15 11.593 7.715 -4.659 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.645 7.104 -3.017 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 12.741 5.699 -4.817 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.690 4.883 -3.762 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 11.175 5.286 -5.329 1.00 25.00 H new ATOM 212 N ASP A 16 8.669 5.757 1.782 1.00 25.00 N ATOM 213 CA ASP A 16 8.904 6.124 3.183 1.00 25.00 C ATOM 214 C ASP A 16 9.386 4.894 3.979 1.00 25.00 C ATOM 215 O ASP A 16 9.559 4.939 5.193 1.00 25.00 O ATOM 216 CB ASP A 16 7.597 6.667 3.772 1.00 25.00 C ATOM 217 CG ASP A 16 7.774 7.281 5.149 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.843 7.842 5.442 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.836 7.154 5.964 1.00 25.00 O ATOM 0 H ASP A 16 7.692 5.560 1.565 1.00 25.00 H new ATOM 0 HA ASP A 16 9.677 6.890 3.243 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.185 7.417 3.097 1.00 25.00 H new ATOM 0 HB3 ASP A 16 6.869 5.858 3.832 1.00 25.00 H new ATOM 224 N GLY A 17 9.572 3.773 3.293 1.00 25.00 N ATOM 225 CA GLY A 17 10.037 2.558 3.945 1.00 25.00 C ATOM 226 C GLY A 17 8.957 1.888 4.769 1.00 25.00 C ATOM 227 O GLY A 17 9.244 1.083 5.642 1.00 25.00 O ATOM 0 H GLY A 17 9.409 3.681 2.290 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.398 1.860 3.189 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.884 2.797 4.588 1.00 25.00 H new ATOM 231 N LYS A 18 7.705 2.254 4.524 1.00 25.00 N ATOM 232 CA LYS A 18 6.587 1.714 5.300 1.00 25.00 C ATOM 233 C LYS A 18 5.813 0.699 4.480 1.00 25.00 C ATOM 234 O LYS A 18 5.533 0.922 3.294 1.00 25.00 O ATOM 235 CB LYS A 18 5.647 2.836 5.765 1.00 25.00 C ATOM 236 CG LYS A 18 6.336 4.001 6.497 1.00 25.00 C ATOM 237 CD LYS A 18 7.128 3.564 7.738 1.00 25.00 C ATOM 238 CE LYS A 18 7.640 4.771 8.541 1.00 25.00 C ATOM 239 NZ LYS A 18 8.529 5.686 7.739 1.00 25.00 N ATOM 0 H LYS A 18 7.435 2.919 3.799 1.00 25.00 H new ATOM 0 HA LYS A 18 6.998 1.220 6.181 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.122 3.233 4.896 1.00 25.00 H new ATOM 0 HB3 LYS A 18 4.893 2.407 6.425 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.010 4.506 5.805 1.00 25.00 H new ATOM 0 HG3 LYS A 18 5.581 4.729 6.795 1.00 25.00 H new ATOM 0 HD2 LYS A 18 6.495 2.946 8.374 1.00 25.00 H new ATOM 0 HD3 LYS A 18 7.972 2.946 7.432 1.00 25.00 H new ATOM 0 HE2 LYS A 18 6.787 5.339 8.914 1.00 25.00 H new ATOM 0 HE3 LYS A 18 8.190 4.413 9.412 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 9.364 5.942 8.304 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 8.834 5.201 6.871 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 8.004 6.548 7.488 1.00 25.00 H new ATOM 253 N THR A 19 5.483 -0.413 5.111 1.00 25.00 N ATOM 254 CA THR A 19 4.743 -1.491 4.470 1.00 25.00 C ATOM 255 C THR A 19 3.247 -1.259 4.594 1.00 25.00 C ATOM 256 O THR A 19 2.738 -1.028 5.688 1.00 25.00 O ATOM 257 CB THR A 19 5.072 -2.823 5.154 1.00 25.00 C ATOM 258 OG1 THR A 19 6.472 -2.854 5.427 1.00 25.00 O ATOM 259 CG2 THR A 19 4.709 -4.003 4.269 1.00 25.00 C ATOM 0 H THR A 19 5.720 -0.597 6.086 1.00 25.00 H new ATOM 0 HA THR A 19 5.028 -1.517 3.418 1.00 25.00 H new ATOM 0 HB THR A 19 4.492 -2.900 6.074 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.970 -2.858 4.583 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.955 -4.932 4.783 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.641 -3.980 4.052 1.00 25.00 H new ATOM 0 HG23 THR A 19 5.270 -3.945 3.337 1.00 25.00 H new ATOM 267 N TYR A 20 2.539 -1.331 3.478 1.00 25.00 N ATOM 268 CA TYR A 20 1.088 -1.197 3.480 1.00 25.00 C ATOM 269 C TYR A 20 0.494 -2.526 3.037 1.00 25.00 C ATOM 270 O TYR A 20 1.011 -3.161 2.120 1.00 25.00 O ATOM 271 CB TYR A 20 0.681 -0.048 2.560 1.00 25.00 C ATOM 272 CG TYR A 20 1.144 1.291 3.096 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.361 2.004 4.024 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.384 1.841 2.705 1.00 25.00 C ATOM 275 CE1 TYR A 20 0.800 3.245 4.549 1.00 25.00 C ATOM 276 CE2 TYR A 20 2.826 3.086 3.230 1.00 25.00 C ATOM 277 CZ TYR A 20 2.027 3.772 4.152 1.00 25.00 C ATOM 278 OH TYR A 20 2.438 4.964 4.692 1.00 25.00 O ATOM 0 H TYR A 20 2.946 -1.482 2.555 1.00 25.00 H new ATOM 0 HA TYR A 20 0.711 -0.960 4.475 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.104 -0.209 1.568 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.403 -0.039 2.447 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.589 1.599 4.341 1.00 25.00 H new ATOM 0 HD2 TYR A 20 3.004 1.310 1.999 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.184 3.781 5.256 1.00 25.00 H new ATOM 0 HE2 TYR A 20 3.774 3.500 2.919 1.00 25.00 H new ATOM 0 HH TYR A 20 3.394 5.090 4.517 1.00 25.00 H new ATOM 288 N SER A 21 -0.562 -2.969 3.711 1.00 25.00 N ATOM 289 CA SER A 21 -1.144 -4.284 3.429 1.00 25.00 C ATOM 290 C SER A 21 -1.877 -4.294 2.097 1.00 25.00 C ATOM 291 O SER A 21 -1.763 -5.235 1.324 1.00 25.00 O ATOM 292 CB SER A 21 -2.110 -4.688 4.546 1.00 25.00 C ATOM 293 OG SER A 21 -3.210 -3.796 4.624 1.00 25.00 O ATOM 0 H SER A 21 -1.031 -2.446 4.450 1.00 25.00 H new ATOM 0 HA SER A 21 -0.325 -5.001 3.376 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.472 -5.701 4.368 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.582 -4.701 5.499 1.00 25.00 H new ATOM 0 HG SER A 21 -3.864 -4.022 3.931 1.00 25.00 H new ATOM 299 N ASN A 22 -2.691 -3.278 1.860 1.00 25.00 N ATOM 300 CA ASN A 22 -3.356 -3.126 0.577 1.00 25.00 C ATOM 301 C ASN A 22 -2.705 -1.955 -0.134 1.00 25.00 C ATOM 302 O ASN A 22 -2.167 -1.035 0.502 1.00 25.00 O ATOM 303 CB ASN A 22 -4.865 -2.870 0.683 1.00 25.00 C ATOM 304 CG ASN A 22 -5.598 -3.815 1.655 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.014 -4.598 2.387 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.894 -3.697 1.680 1.00 25.00 N ATOM 0 H ASN A 22 -2.907 -2.548 2.538 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.247 -4.064 0.033 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.026 -1.841 1.003 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.310 -2.969 -0.307 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.446 -4.266 2.322 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.358 -3.035 1.058 1.00 25.00 H new ATOM 313 N LEU A 23 -2.920 -1.900 -1.433 1.00 25.00 N ATOM 314 CA LEU A 23 -2.489 -0.768 -2.248 1.00 25.00 C ATOM 315 C LEU A 23 -3.331 0.439 -1.857 1.00 25.00 C ATOM 316 O LEU A 23 -2.884 1.564 -1.915 1.00 25.00 O ATOM 317 CB LEU A 23 -2.670 -1.093 -3.734 1.00 25.00 C ATOM 318 CG LEU A 23 -2.112 -0.075 -4.744 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.589 0.019 -4.682 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.545 -0.473 -6.151 1.00 25.00 C ATOM 0 H LEU A 23 -3.396 -2.633 -1.958 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.433 -0.555 -2.079 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.200 -2.057 -3.930 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.736 -1.213 -3.927 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.512 0.906 -4.487 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.240 0.749 -5.412 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.284 0.330 -3.683 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.155 -0.955 -4.907 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.152 0.246 -6.870 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.160 -1.466 -6.383 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.633 -0.484 -6.207 1.00 25.00 H new ATOM 332 N CYS A 24 -4.532 0.166 -1.368 1.00 25.00 N ATOM 333 CA CYS A 24 -5.421 1.200 -0.847 1.00 25.00 C ATOM 334 C CYS A 24 -4.739 2.066 0.185 1.00 25.00 C ATOM 335 O CYS A 24 -4.748 3.281 0.086 1.00 25.00 O ATOM 336 CB CYS A 24 -6.630 0.532 -0.201 1.00 25.00 C ATOM 337 SG CYS A 24 -7.261 1.269 1.344 1.00 25.00 S ATOM 0 H CYS A 24 -4.919 -0.776 -1.320 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.719 1.836 -1.680 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.442 0.525 -0.929 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.374 -0.508 0.000 1.00 25.00 H new ATOM 342 N TRP A 25 -4.156 1.433 1.184 1.00 25.00 N ATOM 343 CA TRP A 25 -3.541 2.176 2.270 1.00 25.00 C ATOM 344 C TRP A 25 -2.343 2.966 1.765 1.00 25.00 C ATOM 345 O TRP A 25 -2.126 4.093 2.185 1.00 25.00 O ATOM 346 CB TRP A 25 -3.155 1.233 3.406 1.00 25.00 C ATOM 347 CG TRP A 25 -4.323 0.435 3.917 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.436 -0.917 3.968 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.561 0.940 4.466 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.633 -1.305 4.490 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.360 -0.192 4.807 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.077 2.231 4.706 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.646 -0.068 5.372 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.376 2.362 5.265 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.145 1.206 5.591 1.00 25.00 C ATOM 0 H TRP A 25 -4.094 0.418 1.268 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.264 2.891 2.663 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.378 0.552 3.060 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.729 1.812 4.225 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.670 -1.602 3.635 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -5.937 -2.269 4.623 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.492 3.107 4.468 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.226 -0.942 5.627 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.785 3.345 5.445 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.131 1.325 6.015 1.00 25.00 H new ATOM 366 N LEU A 26 -1.627 2.415 0.793 1.00 25.00 N ATOM 367 CA LEU A 26 -0.519 3.137 0.161 1.00 25.00 C ATOM 368 C LEU A 26 -1.053 4.374 -0.579 1.00 25.00 C ATOM 369 O LEU A 26 -0.513 5.473 -0.449 1.00 25.00 O ATOM 370 CB LEU A 26 0.219 2.182 -0.801 1.00 25.00 C ATOM 371 CG LEU A 26 1.491 2.605 -1.567 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.188 3.487 -2.777 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.485 3.281 -0.662 1.00 25.00 C ATOM 0 H LEU A 26 -1.788 1.478 0.424 1.00 25.00 H new ATOM 0 HA LEU A 26 0.184 3.482 0.919 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.482 1.296 -0.222 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.508 1.869 -1.550 1.00 25.00 H new ATOM 0 HG LEU A 26 1.934 1.682 -1.942 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.120 3.753 -3.276 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.547 2.944 -3.471 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.681 4.394 -2.448 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.367 3.564 -1.237 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.034 4.173 -0.227 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.776 2.596 0.135 1.00 25.00 H new ATOM 385 N ASN A 27 -2.131 4.199 -1.335 1.00 25.00 N ATOM 386 CA ASN A 27 -2.703 5.286 -2.133 1.00 25.00 C ATOM 387 C ASN A 27 -3.331 6.369 -1.269 1.00 25.00 C ATOM 388 O ASN A 27 -3.343 7.535 -1.650 1.00 25.00 O ATOM 389 CB ASN A 27 -3.809 4.770 -3.068 1.00 25.00 C ATOM 390 CG ASN A 27 -3.317 3.781 -4.095 1.00 25.00 C ATOM 391 OD1 ASN A 27 -4.017 2.840 -4.423 1.00 25.00 O ATOM 392 ND2 ASN A 27 -2.143 3.999 -4.629 1.00 25.00 N ATOM 0 H ASN A 27 -2.630 3.313 -1.414 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.868 5.697 -2.701 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -4.590 4.302 -2.469 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.265 5.617 -3.580 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -1.784 3.369 -5.347 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -1.586 4.799 -4.327 1.00 25.00 H new ATOM 399 N GLU A 28 -3.920 5.983 -0.147 1.00 25.00 N ATOM 400 CA GLU A 28 -4.602 6.944 0.717 1.00 25.00 C ATOM 401 C GLU A 28 -3.590 7.709 1.563 1.00 25.00 C ATOM 402 O GLU A 28 -3.802 8.872 1.870 1.00 25.00 O ATOM 403 CB GLU A 28 -5.638 6.242 1.611 1.00 25.00 C ATOM 404 CG GLU A 28 -6.847 5.637 0.847 1.00 25.00 C ATOM 405 CD GLU A 28 -7.759 6.687 0.267 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.431 7.454 -0.608 1.00 25.00 O ATOM 407 OE2 GLU A 28 -8.950 6.670 0.762 1.00 25.00 O ATOM 0 H GLU A 28 -3.942 5.020 0.188 1.00 25.00 H new ATOM 0 HA GLU A 28 -5.133 7.655 0.084 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -5.140 5.446 2.165 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -6.010 6.957 2.345 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.480 4.998 0.044 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -7.417 5.002 1.524 1.00 25.00 H new ATOM 414 N ALA A 29 -2.471 7.072 1.888 1.00 25.00 N ATOM 415 CA ALA A 29 -1.393 7.744 2.611 1.00 25.00 C ATOM 416 C ALA A 29 -0.631 8.684 1.662 1.00 25.00 C ATOM 417 O ALA A 29 0.020 9.625 2.095 1.00 25.00 O ATOM 418 CB ALA A 29 -0.449 6.707 3.221 1.00 25.00 C ATOM 0 H ALA A 29 -2.285 6.094 1.664 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.818 8.340 3.418 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.352 7.215 3.758 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -1.004 6.072 3.912 1.00 25.00 H new ATOM 0 HB3 ALA A 29 -0.021 6.093 2.428 1.00 25.00 H new ATOM 424 N GLY A 30 -0.736 8.423 0.364 1.00 25.00 N ATOM 425 CA GLY A 30 -0.139 9.294 -0.639 1.00 25.00 C ATOM 426 C GLY A 30 1.354 9.108 -0.827 1.00 25.00 C ATOM 427 O GLY A 30 2.022 9.953 -1.416 1.00 25.00 O ATOM 0 H GLY A 30 -1.229 7.616 -0.017 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.637 9.122 -1.593 1.00 25.00 H new ATOM 0 HA3 GLY A 30 -0.331 10.331 -0.362 1.00 25.00 H new ATOM 431 N VAL A 31 1.891 8.003 -0.334 1.00 25.00 N ATOM 432 CA VAL A 31 3.307 7.726 -0.468 1.00 25.00 C ATOM 433 C VAL A 31 3.548 7.183 -1.857 1.00 25.00 C ATOM 434 O VAL A 31 2.756 6.411 -2.390 1.00 25.00 O ATOM 435 CB VAL A 31 3.810 6.659 0.545 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.276 6.908 0.902 1.00 25.00 C ATOM 437 CG2 VAL A 31 2.957 6.656 1.809 1.00 25.00 C ATOM 0 H VAL A 31 1.364 7.284 0.163 1.00 25.00 H new ATOM 0 HA VAL A 31 3.844 8.655 -0.277 1.00 25.00 H new ATOM 0 HB VAL A 31 3.723 5.681 0.071 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.611 6.152 1.612 1.00 25.00 H new ATOM 0 HG12 VAL A 31 5.885 6.853 -0.001 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.379 7.897 1.350 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.332 5.900 2.499 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.006 7.636 2.283 1.00 25.00 H new ATOM 0 HG23 VAL A 31 1.923 6.429 1.550 1.00 25.00 H new ATOM 447 N GLY A 32 4.680 7.553 -2.417 1.00 25.00 N ATOM 448 CA GLY A 32 5.096 6.982 -3.683 1.00 25.00 C ATOM 449 C GLY A 32 5.409 5.516 -3.458 1.00 25.00 C ATOM 450 O GLY A 32 5.793 5.124 -2.353 1.00 25.00 O ATOM 0 H GLY A 32 5.323 8.239 -2.022 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.308 7.093 -4.428 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.973 7.504 -4.066 1.00 25.00 H new ATOM 454 N LEU A 33 5.262 4.707 -4.493 1.00 25.00 N ATOM 455 CA LEU A 33 5.563 3.281 -4.414 1.00 25.00 C ATOM 456 C LEU A 33 7.068 3.082 -4.571 1.00 25.00 C ATOM 457 O LEU A 33 7.692 3.762 -5.383 1.00 25.00 O ATOM 458 CB LEU A 33 4.834 2.556 -5.553 1.00 25.00 C ATOM 459 CG LEU A 33 4.995 1.030 -5.640 1.00 25.00 C ATOM 460 CD1 LEU A 33 4.387 0.349 -4.428 1.00 25.00 C ATOM 461 CD2 LEU A 33 4.320 0.515 -6.910 1.00 25.00 C ATOM 0 H LEU A 33 4.933 5.014 -5.408 1.00 25.00 H new ATOM 0 HA LEU A 33 5.237 2.881 -3.454 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.770 2.778 -5.467 1.00 25.00 H new ATOM 0 HB3 LEU A 33 5.173 2.984 -6.496 1.00 25.00 H new ATOM 0 HG LEU A 33 6.060 0.797 -5.667 1.00 25.00 H new ATOM 0 HD11 LEU A 33 4.515 -0.730 -4.515 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.885 0.702 -3.525 1.00 25.00 H new ATOM 0 HD13 LEU A 33 3.324 0.585 -4.373 1.00 25.00 H new ATOM 0 HD21 LEU A 33 4.435 -0.567 -6.970 1.00 25.00 H new ATOM 0 HD22 LEU A 33 3.260 0.766 -6.886 1.00 25.00 H new ATOM 0 HD23 LEU A 33 4.783 0.978 -7.781 1.00 25.00 H new ATOM 473 N ASP A 34 7.641 2.139 -3.834 1.00 25.00 N ATOM 474 CA ASP A 34 9.053 1.794 -4.012 1.00 25.00 C ATOM 475 C ASP A 34 9.213 0.322 -4.383 1.00 25.00 C ATOM 476 O ASP A 34 9.716 -0.003 -5.452 1.00 25.00 O ATOM 477 CB ASP A 34 9.820 2.086 -2.719 1.00 25.00 C ATOM 478 CG ASP A 34 11.283 2.392 -2.967 1.00 25.00 C ATOM 479 OD1 ASP A 34 12.008 1.533 -3.497 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.703 3.526 -2.657 1.00 25.00 O ATOM 0 H ASP A 34 7.159 1.602 -3.113 1.00 25.00 H new ATOM 0 HA ASP A 34 9.456 2.399 -4.824 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.357 2.931 -2.209 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.740 1.228 -2.052 1.00 25.00 H new ATOM 485 N HIS A 35 8.731 -0.570 -3.526 1.00 25.00 N ATOM 486 CA HIS A 35 8.752 -2.007 -3.826 1.00 25.00 C ATOM 487 C HIS A 35 7.340 -2.521 -4.023 1.00 25.00 C ATOM 488 O HIS A 35 6.422 -2.094 -3.321 1.00 25.00 O ATOM 489 CB HIS A 35 9.460 -2.805 -2.721 1.00 25.00 C ATOM 490 CG HIS A 35 10.720 -2.158 -2.228 1.00 25.00 C ATOM 491 ND1 HIS A 35 11.181 -2.261 -0.912 1.00 25.00 N ATOM 492 CD2 HIS A 35 11.634 -1.367 -2.850 1.00 25.00 C ATOM 493 CE1 HIS A 35 12.295 -1.544 -0.793 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.578 -1.002 -1.946 1.00 25.00 N ATOM 0 H HIS A 35 8.322 -0.332 -2.622 1.00 25.00 H new ATOM 0 HA HIS A 35 9.316 -2.147 -4.748 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.776 -2.935 -1.883 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.696 -3.801 -3.097 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.612 -1.077 -3.890 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.873 -1.429 0.112 1.00 25.00 H new ATOM 0 HE2 HIS A 35 13.380 -0.401 -2.137 1.00 25.00 H new ATOM 502 N GLU A 36 7.179 -3.508 -4.884 1.00 25.00 N ATOM 503 CA GLU A 36 5.928 -4.251 -4.945 1.00 25.00 C ATOM 504 C GLU A 36 6.167 -5.429 -4.012 1.00 25.00 C ATOM 505 O GLU A 36 7.279 -5.950 -3.964 1.00 25.00 O ATOM 506 CB GLU A 36 5.627 -4.726 -6.367 1.00 25.00 C ATOM 507 CG GLU A 36 5.391 -3.580 -7.351 1.00 25.00 C ATOM 508 CD GLU A 36 4.965 -4.064 -8.709 1.00 25.00 C ATOM 509 OE1 GLU A 36 4.707 -5.205 -8.953 1.00 25.00 O ATOM 510 OE2 GLU A 36 4.889 -3.119 -9.592 1.00 25.00 O ATOM 0 H GLU A 36 7.891 -3.815 -5.547 1.00 25.00 H new ATOM 0 HA GLU A 36 5.067 -3.647 -4.656 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.458 -5.335 -6.722 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.746 -5.368 -6.349 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.627 -2.913 -6.951 1.00 25.00 H new ATOM 0 HG3 GLU A 36 6.306 -2.995 -7.448 1.00 25.00 H new ATOM 517 N GLY A 37 5.162 -5.808 -3.243 1.00 25.00 N ATOM 518 CA GLY A 37 5.330 -6.851 -2.246 1.00 25.00 C ATOM 519 C GLY A 37 5.594 -6.221 -0.894 1.00 25.00 C ATOM 520 O GLY A 37 5.872 -5.023 -0.796 1.00 25.00 O ATOM 0 H GLY A 37 4.224 -5.411 -3.289 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.436 -7.473 -2.201 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.158 -7.503 -2.523 1.00 25.00 H new ATOM 524 N GLU A 38 5.472 -7.013 0.158 1.00 25.00 N ATOM 525 CA GLU A 38 5.688 -6.514 1.515 1.00 25.00 C ATOM 526 C GLU A 38 7.184 -6.323 1.750 1.00 25.00 C ATOM 527 O GLU A 38 8.010 -6.898 1.047 1.00 25.00 O ATOM 528 CB GLU A 38 5.097 -7.469 2.572 1.00 25.00 C ATOM 529 CG GLU A 38 4.855 -8.908 2.103 1.00 25.00 C ATOM 530 CD GLU A 38 4.380 -9.801 3.214 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.336 -9.360 3.823 1.00 25.00 O ATOM 532 OE2 GLU A 38 4.902 -10.829 3.509 1.00 25.00 O ATOM 0 H GLU A 38 5.226 -8.001 0.104 1.00 25.00 H new ATOM 0 HA GLU A 38 5.174 -5.558 1.617 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.769 -7.494 3.430 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.151 -7.055 2.921 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.117 -8.906 1.301 1.00 25.00 H new ATOM 0 HG3 GLU A 38 5.778 -9.311 1.686 1.00 25.00 H new ATOM 539 N CYS A 39 7.520 -5.521 2.747 1.00 25.00 N ATOM 540 CA CYS A 39 8.901 -5.245 3.107 1.00 25.00 C ATOM 541 C CYS A 39 8.952 -5.154 4.625 1.00 25.00 C ATOM 542 O CYS A 39 7.903 -5.180 5.281 1.00 25.00 O ATOM 543 CB CYS A 39 9.359 -3.927 2.472 1.00 25.00 C ATOM 544 SG CYS A 39 8.387 -2.488 3.011 1.00 25.00 S ATOM 0 H CYS A 39 6.838 -5.040 3.333 1.00 25.00 H new ATOM 0 HA CYS A 39 9.566 -6.030 2.746 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.408 -3.760 2.717 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.295 -4.014 1.387 1.00 25.00 H new ATOM 549 N LEU A 40 10.159 -5.048 5.157 1.00 25.00 N ATOM 550 CA LEU A 40 10.412 -4.900 6.583 1.00 25.00 C ATOM 551 C LEU A 40 11.810 -4.309 6.616 1.00 25.00 C ATOM 552 O LEU A 40 12.343 -4.007 7.697 1.00 25.00 O ATOM 553 CB LEU A 40 10.329 -6.253 7.324 1.00 25.00 C ATOM 554 CG LEU A 40 11.025 -7.496 6.732 1.00 25.00 C ATOM 555 CD1 LEU A 40 12.548 -7.444 6.835 1.00 25.00 C ATOM 556 CD2 LEU A 40 10.515 -8.729 7.478 1.00 25.00 C ATOM 557 OXT LEU A 40 12.356 -4.173 5.489 1.00 25.00 O ATOM 0 H LEU A 40 11.011 -5.063 4.597 1.00 25.00 H new ATOM 0 HA LEU A 40 9.676 -4.276 7.090 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.732 -6.101 8.325 1.00 25.00 H new ATOM 0 HB3 LEU A 40 9.273 -6.496 7.440 1.00 25.00 H new ATOM 0 HG LEU A 40 10.785 -7.534 5.669 1.00 25.00 H new ATOM 0 HD11 LEU A 40 12.973 -8.349 6.400 1.00 25.00 H new ATOM 0 HD12 LEU A 40 12.920 -6.573 6.296 1.00 25.00 H new ATOM 0 HD13 LEU A 40 12.840 -7.374 7.883 1.00 25.00 H new ATOM 0 HD21 LEU A 40 10.994 -9.622 7.076 1.00 25.00 H new ATOM 0 HD22 LEU A 40 10.751 -8.637 8.538 1.00 25.00 H new ATOM 0 HD23 LEU A 40 9.435 -8.809 7.353 1.00 25.00 H new TER 569 LEU A 40