USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 9 LYS NZ :NH3+ -160:sc= -0.131 (180deg=-1.01) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0581 K(o=-0.058,f=-1.5!) USER MOD Single : A 24 THR OG1 : rot -130:sc= -0.25 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.0685 (180deg=-0.571) USER MOD Single : A 27 ASN :FLIP amide:sc= -2.54 F(o=-5.3!,f=-2.5) USER MOD Single : A 32 LYS NZ :NH3+ -116:sc= 1.07 (180deg=-0.596) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.603 -7.162 -4.282 1.00 0.00 N ATOM 91 CA VAL A 7 2.084 -5.846 -3.803 1.00 0.00 C ATOM 92 C VAL A 7 2.774 -5.419 -2.516 1.00 0.00 C ATOM 93 O VAL A 7 3.492 -4.442 -2.488 1.00 0.00 O ATOM 94 CB VAL A 7 0.576 -5.992 -3.528 1.00 0.00 C ATOM 95 CG1 VAL A 7 0.035 -4.663 -2.984 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.147 -6.327 -4.838 1.00 0.00 C ATOM 0 HA VAL A 7 2.277 -5.092 -4.566 1.00 0.00 H new ATOM 0 HB VAL A 7 0.410 -6.787 -2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.033 -4.758 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.554 -4.410 -2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.199 -3.875 -3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.215 -6.431 -4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.017 -5.526 -5.559 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.243 -7.262 -5.240 1.00 0.00 H new ATOM 106 N ARG A 8 2.539 -6.154 -1.459 1.00 0.00 N ATOM 107 CA ARG A 8 3.174 -5.798 -0.172 1.00 0.00 C ATOM 108 C ARG A 8 4.695 -5.751 -0.301 1.00 0.00 C ATOM 109 O ARG A 8 5.343 -4.923 0.313 1.00 0.00 O ATOM 110 CB ARG A 8 2.802 -6.854 0.878 1.00 0.00 C ATOM 111 CG ARG A 8 3.165 -6.315 2.264 1.00 0.00 C ATOM 112 CD ARG A 8 2.774 -7.344 3.330 1.00 0.00 C ATOM 113 NE ARG A 8 3.132 -6.796 4.675 1.00 0.00 N ATOM 114 CZ ARG A 8 2.541 -7.277 5.737 1.00 0.00 C ATOM 115 NH1 ARG A 8 1.737 -8.294 5.612 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.781 -6.719 6.898 1.00 0.00 N ATOM 0 H ARG A 8 1.938 -6.978 -1.439 1.00 0.00 H new ATOM 0 HA ARG A 8 2.818 -4.812 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.737 -7.079 0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.334 -7.785 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.234 -6.108 2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.649 -5.372 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.706 -7.554 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.293 -8.286 3.155 1.00 0.00 H new ATOM 0 HE ARG A 8 3.829 -6.056 4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.575 -8.706 4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.270 -8.679 6.433 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.418 -5.925 6.960 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.330 -7.078 7.739 1.00 0.00 H new ATOM 130 N LYS A 9 5.242 -6.634 -1.098 1.00 0.00 N ATOM 131 CA LYS A 9 6.707 -6.641 -1.264 1.00 0.00 C ATOM 132 C LYS A 9 7.193 -5.268 -1.694 1.00 0.00 C ATOM 133 O LYS A 9 8.139 -4.745 -1.143 1.00 0.00 O ATOM 134 CB LYS A 9 7.057 -7.665 -2.352 1.00 0.00 C ATOM 135 CG LYS A 9 6.409 -9.020 -2.024 1.00 0.00 C ATOM 136 CD LYS A 9 6.760 -9.440 -0.584 1.00 0.00 C ATOM 137 CE LYS A 9 6.579 -10.959 -0.437 1.00 0.00 C ATOM 138 NZ LYS A 9 5.454 -11.435 -1.288 1.00 0.00 N ATOM 0 H LYS A 9 4.734 -7.340 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 9 7.185 -6.900 -0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.709 -7.311 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.139 -7.777 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.327 -8.951 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.756 -9.777 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.788 -9.161 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.120 -8.916 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.499 -11.470 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.385 -11.209 0.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.123 -12.358 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.673 -10.749 -1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.779 -11.531 -2.271 1.00 0.00 H new ATOM 152 N TYR A 10 6.544 -4.706 -2.670 1.00 0.00 N ATOM 153 CA TYR A 10 6.966 -3.376 -3.135 1.00 0.00 C ATOM 154 C TYR A 10 7.011 -2.419 -1.940 1.00 0.00 C ATOM 155 O TYR A 10 7.960 -1.688 -1.752 1.00 0.00 O ATOM 156 CB TYR A 10 5.922 -2.896 -4.176 1.00 0.00 C ATOM 157 CG TYR A 10 5.891 -1.367 -4.236 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.747 -0.679 -5.068 1.00 0.00 C ATOM 159 CD2 TYR A 10 5.019 -0.668 -3.440 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.724 0.697 -5.101 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.997 0.706 -3.469 1.00 0.00 C ATOM 162 CZ TYR A 10 5.847 1.404 -4.303 1.00 0.00 C ATOM 163 OH TYR A 10 5.823 2.785 -4.335 1.00 0.00 O ATOM 0 H TYR A 10 5.746 -5.112 -3.158 1.00 0.00 H new ATOM 0 HA TYR A 10 7.957 -3.408 -3.587 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.167 -3.300 -5.158 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.935 -3.276 -3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.438 -1.221 -5.696 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.345 -1.201 -2.786 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.398 1.228 -5.757 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.309 1.244 -2.834 1.00 0.00 H new ATOM 0 HH TYR A 10 5.144 3.115 -3.710 1.00 0.00 H new ATOM 173 N ALA A 11 5.976 -2.459 -1.170 1.00 0.00 N ATOM 174 CA ALA A 11 5.907 -1.582 0.013 1.00 0.00 C ATOM 175 C ALA A 11 7.153 -1.730 0.861 1.00 0.00 C ATOM 176 O ALA A 11 7.747 -0.761 1.287 1.00 0.00 O ATOM 177 CB ALA A 11 4.684 -2.004 0.853 1.00 0.00 C ATOM 0 H ALA A 11 5.168 -3.066 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 11 5.825 -0.545 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.612 -1.368 1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.778 -1.899 0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.796 -3.043 1.163 1.00 0.00 H new ATOM 183 N ARG A 12 7.526 -2.950 1.086 1.00 0.00 N ATOM 184 CA ARG A 12 8.729 -3.207 1.903 1.00 0.00 C ATOM 185 C ARG A 12 9.956 -2.563 1.271 1.00 0.00 C ATOM 186 O ARG A 12 10.757 -1.950 1.950 1.00 0.00 O ATOM 187 CB ARG A 12 8.949 -4.725 1.980 1.00 0.00 C ATOM 188 CG ARG A 12 7.767 -5.369 2.717 1.00 0.00 C ATOM 189 CD ARG A 12 8.140 -6.803 3.122 1.00 0.00 C ATOM 190 NE ARG A 12 8.973 -6.756 4.358 1.00 0.00 N ATOM 191 CZ ARG A 12 9.604 -7.831 4.742 1.00 0.00 C ATOM 192 NH1 ARG A 12 10.478 -8.372 3.936 1.00 0.00 N ATOM 193 NH2 ARG A 12 9.346 -8.328 5.920 1.00 0.00 N ATOM 0 H ARG A 12 7.048 -3.781 0.738 1.00 0.00 H new ATOM 0 HA ARG A 12 8.584 -2.783 2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.039 -5.143 0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.881 -4.944 2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.513 -4.784 3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.885 -5.378 2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.239 -7.391 3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.688 -7.291 2.316 1.00 0.00 H new ATOM 0 HE ARG A 12 9.048 -5.893 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.657 -7.954 3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.981 -9.213 4.219 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.660 -7.877 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.830 -9.168 6.236 1.00 0.00 H new ATOM 207 N GLU A 13 10.084 -2.716 -0.017 1.00 0.00 N ATOM 208 CA GLU A 13 11.251 -2.115 -0.706 1.00 0.00 C ATOM 209 C GLU A 13 11.308 -0.613 -0.452 1.00 0.00 C ATOM 210 O GLU A 13 12.359 -0.060 -0.204 1.00 0.00 O ATOM 211 CB GLU A 13 11.106 -2.362 -2.219 1.00 0.00 C ATOM 212 CG GLU A 13 11.271 -3.859 -2.497 1.00 0.00 C ATOM 213 CD GLU A 13 11.245 -4.096 -4.009 1.00 0.00 C ATOM 214 OE1 GLU A 13 12.129 -3.562 -4.657 1.00 0.00 O ATOM 215 OE2 GLU A 13 10.345 -4.803 -4.431 1.00 0.00 O ATOM 0 H GLU A 13 9.435 -3.227 -0.615 1.00 0.00 H new ATOM 0 HA GLU A 13 12.166 -2.570 -0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.130 -2.020 -2.565 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.856 -1.792 -2.767 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.211 -4.218 -2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.471 -4.421 -2.015 1.00 0.00 H new ATOM 222 N LYS A 14 10.164 0.021 -0.523 1.00 0.00 N ATOM 223 CA LYS A 14 10.120 1.491 -0.288 1.00 0.00 C ATOM 224 C LYS A 14 9.970 1.798 1.196 1.00 0.00 C ATOM 225 O LYS A 14 10.163 2.920 1.623 1.00 0.00 O ATOM 226 CB LYS A 14 8.893 2.064 -1.031 1.00 0.00 C ATOM 227 CG LYS A 14 9.073 1.878 -2.557 1.00 0.00 C ATOM 228 CD LYS A 14 9.875 3.053 -3.132 1.00 0.00 C ATOM 229 CE LYS A 14 10.015 2.862 -4.649 1.00 0.00 C ATOM 230 NZ LYS A 14 10.842 3.954 -5.238 1.00 0.00 N ATOM 0 H LYS A 14 9.266 -0.415 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 14 11.047 1.936 -0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.986 1.560 -0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.774 3.122 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.589 0.940 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.099 1.818 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.372 3.995 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.859 3.102 -2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.474 1.896 -4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.029 2.854 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.927 3.810 -6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.388 4.871 -5.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.789 3.943 -4.807 1.00 0.00 H new ATOM 244 N GLY A 15 9.626 0.796 1.959 1.00 0.00 N ATOM 245 CA GLY A 15 9.459 1.017 3.421 1.00 0.00 C ATOM 246 C GLY A 15 8.138 1.742 3.696 1.00 0.00 C ATOM 247 O GLY A 15 8.131 2.882 4.121 1.00 0.00 O ATOM 0 H GLY A 15 9.455 -0.156 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.474 0.061 3.945 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.292 1.605 3.805 1.00 0.00 H new ATOM 251 N VAL A 16 7.045 1.058 3.450 1.00 0.00 N ATOM 252 CA VAL A 16 5.700 1.678 3.682 1.00 0.00 C ATOM 253 C VAL A 16 4.762 0.676 4.357 1.00 0.00 C ATOM 254 O VAL A 16 4.632 -0.450 3.914 1.00 0.00 O ATOM 255 CB VAL A 16 5.112 2.076 2.311 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.646 2.496 2.471 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.911 3.255 1.750 1.00 0.00 C ATOM 0 H VAL A 16 7.026 0.100 3.100 1.00 0.00 H new ATOM 0 HA VAL A 16 5.804 2.549 4.328 1.00 0.00 H new ATOM 0 HB VAL A 16 5.170 1.224 1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.239 2.775 1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.072 1.664 2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.583 3.348 3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.503 3.543 0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.845 4.099 2.437 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.955 2.964 1.632 1.00 0.00 H new ATOM 267 N ASP A 17 4.123 1.105 5.412 1.00 0.00 N ATOM 268 CA ASP A 17 3.190 0.195 6.125 1.00 0.00 C ATOM 269 C ASP A 17 1.867 0.067 5.374 1.00 0.00 C ATOM 270 O ASP A 17 1.081 0.989 5.327 1.00 0.00 O ATOM 271 CB ASP A 17 2.916 0.778 7.520 1.00 0.00 C ATOM 272 CG ASP A 17 2.288 -0.303 8.404 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.473 -1.034 7.869 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.665 -0.336 9.564 1.00 0.00 O ATOM 0 H ASP A 17 4.208 2.042 5.807 1.00 0.00 H new ATOM 0 HA ASP A 17 3.644 -0.794 6.195 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.844 1.136 7.966 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.248 1.636 7.444 1.00 0.00 H new ATOM 279 N ILE A 18 1.655 -1.088 4.807 1.00 0.00 N ATOM 280 CA ILE A 18 0.397 -1.327 4.047 1.00 0.00 C ATOM 281 C ILE A 18 -0.825 -0.804 4.806 1.00 0.00 C ATOM 282 O ILE A 18 -1.721 -0.215 4.233 1.00 0.00 O ATOM 283 CB ILE A 18 0.273 -2.858 3.850 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.735 -3.177 2.734 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.227 -3.527 5.166 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.104 -2.913 1.350 1.00 0.00 C ATOM 0 H ILE A 18 2.300 -1.878 4.837 1.00 0.00 H new ATOM 0 HA ILE A 18 0.433 -0.800 3.094 1.00 0.00 H new ATOM 0 HB ILE A 18 1.256 -3.244 3.581 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.049 -4.218 2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.629 -2.565 2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.311 -4.604 5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.482 -3.326 5.969 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.202 -3.120 5.433 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.829 -3.143 0.570 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.187 -1.865 1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.776 -3.544 1.225 1.00 0.00 H new ATOM 298 N ARG A 19 -0.824 -1.045 6.074 1.00 0.00 N ATOM 299 CA ARG A 19 -1.960 -0.593 6.932 1.00 0.00 C ATOM 300 C ARG A 19 -2.213 0.918 6.834 1.00 0.00 C ATOM 301 O ARG A 19 -3.325 1.344 6.584 1.00 0.00 O ATOM 302 CB ARG A 19 -1.608 -0.936 8.388 1.00 0.00 C ATOM 303 CG ARG A 19 -2.847 -0.770 9.266 1.00 0.00 C ATOM 304 CD ARG A 19 -2.454 -0.990 10.730 1.00 0.00 C ATOM 305 NE ARG A 19 -3.694 -1.190 11.540 1.00 0.00 N ATOM 306 CZ ARG A 19 -4.312 -0.150 12.042 1.00 0.00 C ATOM 307 NH1 ARG A 19 -4.083 1.029 11.526 1.00 0.00 N ATOM 308 NH2 ARG A 19 -5.143 -0.325 13.033 1.00 0.00 N ATOM 0 H ARG A 19 -0.082 -1.540 6.568 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.865 -1.096 6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.239 -1.959 8.452 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.808 -0.286 8.743 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.270 0.226 9.135 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.616 -1.484 8.971 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.802 -1.859 10.819 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.895 -0.132 11.103 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.056 -2.130 11.701 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.433 1.127 10.746 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.555 1.851 11.903 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.303 -1.261 13.405 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.632 0.474 13.435 1.00 0.00 H new ATOM 322 N LEU A 20 -1.188 1.696 7.040 1.00 0.00 N ATOM 323 CA LEU A 20 -1.356 3.173 6.969 1.00 0.00 C ATOM 324 C LEU A 20 -1.910 3.639 5.627 1.00 0.00 C ATOM 325 O LEU A 20 -2.604 4.630 5.556 1.00 0.00 O ATOM 326 CB LEU A 20 0.013 3.834 7.172 1.00 0.00 C ATOM 327 CG LEU A 20 0.522 3.555 8.600 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.949 4.122 8.740 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.406 4.236 9.637 1.00 0.00 C ATOM 0 H LEU A 20 -0.244 1.374 7.254 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.067 3.456 7.745 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.724 3.450 6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.064 4.909 7.007 1.00 0.00 H new ATOM 0 HG LEU A 20 0.526 2.480 8.781 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.320 3.930 9.747 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.605 3.641 8.014 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.933 5.197 8.558 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.038 4.033 10.643 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.416 5.312 9.465 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.417 3.842 9.534 1.00 0.00 H new ATOM 341 N VAL A 21 -1.595 2.929 4.587 1.00 0.00 N ATOM 342 CA VAL A 21 -2.111 3.351 3.260 1.00 0.00 C ATOM 343 C VAL A 21 -3.631 3.431 3.242 1.00 0.00 C ATOM 344 O VAL A 21 -4.309 2.615 3.835 1.00 0.00 O ATOM 345 CB VAL A 21 -1.647 2.339 2.208 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.886 2.933 0.826 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.150 2.077 2.384 1.00 0.00 C ATOM 0 H VAL A 21 -1.014 2.091 4.594 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.723 4.346 3.043 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.198 1.405 2.320 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.561 2.224 0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.948 3.141 0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.320 3.859 0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.184 1.357 1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.400 3.010 2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.035 1.677 3.381 1.00 0.00 H new ATOM 357 N GLN A 22 -4.143 4.432 2.548 1.00 0.00 N ATOM 358 CA GLN A 22 -5.620 4.619 2.459 1.00 0.00 C ATOM 359 C GLN A 22 -6.043 4.962 1.027 1.00 0.00 C ATOM 360 O GLN A 22 -6.308 6.107 0.719 1.00 0.00 O ATOM 361 CB GLN A 22 -5.986 5.790 3.378 1.00 0.00 C ATOM 362 CG GLN A 22 -7.508 5.961 3.408 1.00 0.00 C ATOM 363 CD GLN A 22 -7.881 6.942 4.528 1.00 0.00 C ATOM 364 OE1 GLN A 22 -7.186 7.059 5.518 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.967 7.656 4.409 1.00 0.00 N ATOM 0 H GLN A 22 -3.592 5.124 2.041 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.127 3.700 2.753 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.610 5.607 4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.514 6.706 3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.864 6.334 2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.991 4.998 3.575 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.552 7.560 3.579 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.231 8.310 5.146 1.00 0.00 H new ATOM 374 N GLY A 23 -6.093 3.962 0.177 1.00 0.00 N ATOM 375 CA GLY A 23 -6.502 4.211 -1.255 1.00 0.00 C ATOM 376 C GLY A 23 -7.934 3.730 -1.482 1.00 0.00 C ATOM 377 O GLY A 23 -8.876 4.331 -0.999 1.00 0.00 O ATOM 0 H GLY A 23 -5.872 2.992 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.426 5.274 -1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.824 3.691 -1.931 1.00 0.00 H new ATOM 381 N THR A 24 -8.075 2.657 -2.214 1.00 0.00 N ATOM 382 CA THR A 24 -9.428 2.131 -2.480 1.00 0.00 C ATOM 383 C THR A 24 -9.958 1.388 -1.255 1.00 0.00 C ATOM 384 O THR A 24 -11.075 1.607 -0.828 1.00 0.00 O ATOM 385 CB THR A 24 -9.319 1.153 -3.663 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.005 0.646 -3.599 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.382 1.907 -5.001 1.00 0.00 C ATOM 0 H THR A 24 -7.310 2.130 -2.634 1.00 0.00 H new ATOM 0 HA THR A 24 -10.112 2.948 -2.708 1.00 0.00 H new ATOM 0 HB THR A 24 -10.114 0.410 -3.608 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.582 0.721 -4.480 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.303 1.196 -5.823 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.329 2.442 -5.073 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.558 2.619 -5.057 1.00 0.00 H new ATOM 395 N GLY A 25 -9.140 0.529 -0.715 1.00 0.00 N ATOM 396 CA GLY A 25 -9.558 -0.244 0.484 1.00 0.00 C ATOM 397 C GLY A 25 -8.334 -0.595 1.332 1.00 0.00 C ATOM 398 O GLY A 25 -7.524 -1.405 0.940 1.00 0.00 O ATOM 0 H GLY A 25 -8.199 0.329 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.265 0.339 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.073 -1.155 0.179 1.00 0.00 H new ATOM 402 N LYS A 26 -8.229 0.037 2.469 1.00 0.00 N ATOM 403 CA LYS A 26 -7.068 -0.243 3.354 1.00 0.00 C ATOM 404 C LYS A 26 -7.249 -1.578 4.071 1.00 0.00 C ATOM 405 O LYS A 26 -7.199 -1.647 5.281 1.00 0.00 O ATOM 406 CB LYS A 26 -6.995 0.869 4.419 1.00 0.00 C ATOM 407 CG LYS A 26 -8.403 1.103 4.998 1.00 0.00 C ATOM 408 CD LYS A 26 -8.283 1.813 6.351 1.00 0.00 C ATOM 409 CE LYS A 26 -9.683 2.007 6.941 1.00 0.00 C ATOM 410 NZ LYS A 26 -10.352 0.690 7.145 1.00 0.00 N ATOM 0 H LYS A 26 -8.892 0.729 2.819 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.160 -0.280 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.304 0.585 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.612 1.789 3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.996 1.705 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.922 0.152 5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.667 1.225 7.031 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.790 2.777 6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.613 2.537 7.891 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.282 2.626 6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.113 0.792 7.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.753 0.361 6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.657 -0.003 7.488 1.00 0.00 H new ATOM 424 N ASN A 27 -7.457 -2.615 3.311 1.00 0.00 N ATOM 425 CA ASN A 27 -7.641 -3.952 3.925 1.00 0.00 C ATOM 426 C ASN A 27 -7.312 -5.044 2.929 1.00 0.00 C ATOM 427 O ASN A 27 -6.555 -4.841 2.006 1.00 0.00 O ATOM 428 CB ASN A 27 -9.120 -4.085 4.337 1.00 0.00 C ATOM 429 CG ASN A 27 -10.003 -4.038 3.090 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.979 -2.977 2.332 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 -10.722 -4.973 2.792 1.00 0.00 N flip ATOM 0 H ASN A 27 -7.507 -2.592 2.292 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.980 -4.053 4.786 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.277 -5.022 4.871 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.392 -3.280 5.019 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.746 -5.806 3.380 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.301 -4.924 1.954 1.00 0.00 H new ATOM 438 N GLY A 28 -7.880 -6.184 3.129 1.00 0.00 N ATOM 439 CA GLY A 28 -7.606 -7.303 2.192 1.00 0.00 C ATOM 440 C GLY A 28 -7.870 -6.862 0.747 1.00 0.00 C ATOM 441 O GLY A 28 -7.562 -7.579 -0.186 1.00 0.00 O ATOM 0 H GLY A 28 -8.520 -6.397 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.571 -7.629 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.236 -8.157 2.440 1.00 0.00 H new ATOM 445 N ARG A 29 -8.436 -5.679 0.591 1.00 0.00 N ATOM 446 CA ARG A 29 -8.735 -5.159 -0.788 1.00 0.00 C ATOM 447 C ARG A 29 -7.821 -4.007 -1.175 1.00 0.00 C ATOM 448 O ARG A 29 -8.243 -3.068 -1.823 1.00 0.00 O ATOM 449 CB ARG A 29 -10.185 -4.651 -0.808 1.00 0.00 C ATOM 450 CG ARG A 29 -11.129 -5.787 -0.392 1.00 0.00 C ATOM 451 CD ARG A 29 -10.996 -6.962 -1.377 1.00 0.00 C ATOM 452 NE ARG A 29 -12.268 -7.736 -1.377 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.335 -7.212 -1.908 1.00 0.00 C ATOM 454 NH1 ARG A 29 -13.323 -6.905 -3.179 1.00 0.00 N ATOM 455 NH2 ARG A 29 -14.385 -7.014 -1.154 1.00 0.00 N ATOM 0 H ARG A 29 -8.701 -5.057 1.355 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.578 -5.971 -1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.295 -3.805 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.444 -4.295 -1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.890 -6.119 0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.158 -5.429 -0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.780 -6.592 -2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.164 -7.604 -1.088 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.303 -8.668 -0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.487 -7.077 -3.737 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.150 -6.494 -3.612 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.359 -7.269 -0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.230 -6.604 -1.553 1.00 0.00 H new ATOM 469 N VAL A 30 -6.586 -4.086 -0.776 1.00 0.00 N ATOM 470 CA VAL A 30 -5.635 -2.992 -1.120 1.00 0.00 C ATOM 471 C VAL A 30 -5.136 -3.195 -2.553 1.00 0.00 C ATOM 472 O VAL A 30 -5.000 -4.316 -3.006 1.00 0.00 O ATOM 473 CB VAL A 30 -4.445 -3.044 -0.113 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.190 -2.393 -0.723 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.832 -2.265 1.149 1.00 0.00 C ATOM 0 H VAL A 30 -6.194 -4.853 -0.231 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.122 -2.019 -1.056 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.229 -4.086 0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.371 -2.439 -0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.908 -2.927 -1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.402 -1.352 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.008 -2.294 1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.048 -1.230 0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.716 -2.717 1.599 1.00 0.00 H new ATOM 485 N LEU A 31 -4.867 -2.101 -3.245 1.00 0.00 N ATOM 486 CA LEU A 31 -4.373 -2.221 -4.668 1.00 0.00 C ATOM 487 C LEU A 31 -2.904 -1.828 -4.785 1.00 0.00 C ATOM 488 O LEU A 31 -2.277 -1.430 -3.823 1.00 0.00 O ATOM 489 CB LEU A 31 -5.222 -1.244 -5.548 1.00 0.00 C ATOM 490 CG LEU A 31 -6.394 -1.990 -6.194 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.413 -2.359 -5.114 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.053 -1.071 -7.223 1.00 0.00 C ATOM 0 H LEU A 31 -4.965 -1.148 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.474 -3.256 -4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.598 -0.425 -4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.594 -0.801 -6.321 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.038 -2.898 -6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.249 -2.890 -5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.939 -2.998 -4.370 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.778 -1.452 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.890 -1.590 -7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.416 -0.171 -6.727 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.324 -0.797 -7.985 1.00 0.00 H new ATOM 504 N LYS A 32 -2.390 -1.959 -5.981 1.00 0.00 N ATOM 505 CA LYS A 32 -0.982 -1.607 -6.215 1.00 0.00 C ATOM 506 C LYS A 32 -0.853 -0.093 -6.251 1.00 0.00 C ATOM 507 O LYS A 32 -0.017 0.483 -5.586 1.00 0.00 O ATOM 508 CB LYS A 32 -0.558 -2.202 -7.581 1.00 0.00 C ATOM 509 CG LYS A 32 0.963 -2.431 -7.606 1.00 0.00 C ATOM 510 CD LYS A 32 1.689 -1.091 -7.376 1.00 0.00 C ATOM 511 CE LYS A 32 3.125 -1.193 -7.909 1.00 0.00 C ATOM 512 NZ LYS A 32 3.955 -0.069 -7.384 1.00 0.00 N ATOM 0 H LYS A 32 -2.896 -2.297 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.346 -2.002 -5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.079 -3.144 -7.754 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.846 -1.526 -8.386 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.246 -3.147 -6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.261 -2.859 -8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.158 -0.285 -7.882 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.700 -0.848 -6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.563 -2.146 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.118 -1.170 -8.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.264 0.533 -8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.392 0.497 -6.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.788 -0.452 -6.894 1.00 0.00 H new ATOM 526 N GLU A 33 -1.713 0.532 -7.015 1.00 0.00 N ATOM 527 CA GLU A 33 -1.660 2.001 -7.103 1.00 0.00 C ATOM 528 C GLU A 33 -2.009 2.595 -5.751 1.00 0.00 C ATOM 529 O GLU A 33 -1.934 3.793 -5.547 1.00 0.00 O ATOM 530 CB GLU A 33 -2.694 2.469 -8.147 1.00 0.00 C ATOM 531 CG GLU A 33 -2.603 1.574 -9.391 1.00 0.00 C ATOM 532 CD GLU A 33 -1.150 1.514 -9.878 1.00 0.00 C ATOM 533 OE1 GLU A 33 -0.649 2.570 -10.229 1.00 0.00 O ATOM 534 OE2 GLU A 33 -0.623 0.416 -9.868 1.00 0.00 O ATOM 0 H GLU A 33 -2.439 0.083 -7.573 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.661 2.324 -7.395 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.698 2.424 -7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.508 3.508 -8.419 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.960 0.571 -9.157 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.246 1.965 -10.180 1.00 0.00 H new ATOM 541 N ASP A 34 -2.385 1.733 -4.843 1.00 0.00 N ATOM 542 CA ASP A 34 -2.747 2.182 -3.493 1.00 0.00 C ATOM 543 C ASP A 34 -1.496 2.670 -2.762 1.00 0.00 C ATOM 544 O ASP A 34 -1.448 3.783 -2.262 1.00 0.00 O ATOM 545 CB ASP A 34 -3.348 0.955 -2.754 1.00 0.00 C ATOM 546 CG ASP A 34 -4.406 1.396 -1.749 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.124 2.349 -1.049 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.438 0.738 -1.732 1.00 0.00 O ATOM 0 H ASP A 34 -2.453 0.727 -4.994 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.463 3.003 -3.529 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.790 0.269 -3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.556 0.410 -2.240 1.00 0.00 H new ATOM 553 N ILE A 35 -0.499 1.826 -2.724 1.00 0.00 N ATOM 554 CA ILE A 35 0.750 2.204 -2.044 1.00 0.00 C ATOM 555 C ILE A 35 1.517 3.237 -2.859 1.00 0.00 C ATOM 556 O ILE A 35 2.231 4.055 -2.315 1.00 0.00 O ATOM 557 CB ILE A 35 1.612 0.945 -1.876 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.717 -0.229 -1.475 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.653 1.218 -0.760 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.552 -1.379 -0.909 1.00 0.00 C ATOM 0 H ILE A 35 -0.506 0.894 -3.138 1.00 0.00 H new ATOM 0 HA ILE A 35 0.513 2.640 -1.073 1.00 0.00 H new ATOM 0 HB ILE A 35 2.120 0.700 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.010 0.099 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.153 -0.575 -2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.278 0.336 -0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.278 2.065 -1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.136 1.445 0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.895 -2.203 -0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.261 -1.719 -1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.096 -1.035 -0.029 1.00 0.00 H new ATOM 572 N ASP A 36 1.366 3.182 -4.149 1.00 0.00 N ATOM 573 CA ASP A 36 2.085 4.157 -4.988 1.00 0.00 C ATOM 574 C ASP A 36 1.738 5.561 -4.533 1.00 0.00 C ATOM 575 O ASP A 36 2.587 6.428 -4.466 1.00 0.00 O ATOM 576 CB ASP A 36 1.624 3.979 -6.436 1.00 0.00 C ATOM 577 CG ASP A 36 2.019 2.582 -6.917 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.256 1.758 -6.051 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.054 2.418 -8.126 1.00 0.00 O ATOM 0 H ASP A 36 0.782 2.511 -4.649 1.00 0.00 H new ATOM 0 HA ASP A 36 3.161 4.001 -4.907 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.544 4.110 -6.506 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.079 4.739 -7.072 1.00 0.00 H new ATOM 584 N ALA A 37 0.485 5.756 -4.223 1.00 0.00 N ATOM 585 CA ALA A 37 0.047 7.087 -3.762 1.00 0.00 C ATOM 586 C ALA A 37 0.632 7.389 -2.390 1.00 0.00 C ATOM 587 O ALA A 37 0.953 8.523 -2.087 1.00 0.00 O ATOM 588 CB ALA A 37 -1.485 7.088 -3.664 1.00 0.00 C ATOM 0 H ALA A 37 -0.247 5.047 -4.272 1.00 0.00 H new ATOM 0 HA ALA A 37 0.389 7.846 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.827 8.065 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.912 6.874 -4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.805 6.325 -2.954 1.00 0.00 H new ATOM 594 N PHE A 38 0.759 6.364 -1.577 1.00 0.00 N ATOM 595 CA PHE A 38 1.323 6.577 -0.220 1.00 0.00 C ATOM 596 C PHE A 38 2.546 7.471 -0.268 1.00 0.00 C ATOM 597 O PHE A 38 2.526 8.597 0.184 1.00 0.00 O ATOM 598 CB PHE A 38 1.769 5.234 0.351 1.00 0.00 C ATOM 599 CG PHE A 38 2.184 5.449 1.788 1.00 0.00 C ATOM 600 CD1 PHE A 38 1.226 5.549 2.760 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.525 5.546 2.137 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.578 5.738 4.074 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.882 5.736 3.458 1.00 0.00 C ATOM 604 CZ PHE A 38 2.904 5.833 4.425 1.00 0.00 C ATOM 0 H PHE A 38 0.498 5.403 -1.798 1.00 0.00 H new ATOM 0 HA PHE A 38 0.551 7.042 0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.958 4.508 0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.599 4.831 -0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.182 5.479 2.491 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.288 5.473 1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.813 5.812 4.832 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.924 5.808 3.732 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.180 5.984 5.458 1.00 0.00 H new ATOM 614 N LEU A 39 3.589 6.936 -0.828 1.00 0.00 N ATOM 615 CA LEU A 39 4.839 7.710 -0.930 1.00 0.00 C ATOM 616 C LEU A 39 4.667 8.901 -1.867 1.00 0.00 C ATOM 617 O LEU A 39 4.942 10.021 -1.502 1.00 0.00 O ATOM 618 CB LEU A 39 5.918 6.757 -1.472 1.00 0.00 C ATOM 619 CG LEU A 39 7.255 7.505 -1.662 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.760 8.023 -0.304 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.282 6.527 -2.244 1.00 0.00 C ATOM 0 H LEU A 39 3.625 5.994 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 39 5.121 8.106 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.055 5.924 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.593 6.334 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 39 7.113 8.350 -2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.704 8.550 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.024 8.704 0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.911 7.182 0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.234 7.040 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.418 5.691 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.926 6.154 -3.204 1.00 0.00 H new