USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ 170:sc=-0.00677 (180deg=-0.187) USER MOD Single : A 13 SER OG : rot 180:sc= 0.039 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0523 X(o=-0.052,f=-0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.544 K(o=0.54,f=-0.096) USER MOD Single : A 32 THR OG1 : rot -43:sc= 0.0173 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.594 -4.825 -8.181 1.00 0.00 N ATOM 49 CA LYS A 4 9.696 -4.211 -7.199 1.00 0.00 C ATOM 50 C LYS A 4 9.860 -2.679 -7.094 1.00 0.00 C ATOM 51 O LYS A 4 10.866 -2.120 -7.523 1.00 0.00 O ATOM 52 CB LYS A 4 9.870 -4.899 -5.833 1.00 0.00 C ATOM 53 CG LYS A 4 8.868 -6.034 -5.627 1.00 0.00 C ATOM 54 CD LYS A 4 9.169 -6.784 -4.325 1.00 0.00 C ATOM 55 CE LYS A 4 9.069 -5.866 -3.108 1.00 0.00 C ATOM 56 NZ LYS A 4 9.337 -6.617 -1.863 1.00 0.00 N ATOM 0 HA LYS A 4 8.675 -4.366 -7.549 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.883 -5.292 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.750 -4.162 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.855 -5.632 -5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.912 -6.724 -6.470 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.471 -7.614 -4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.169 -7.214 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.781 -5.047 -3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.075 -5.421 -3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.432 -5.951 -1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.549 -7.270 -1.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.218 -7.159 -1.967 1.00 0.00 H new ATOM 70 N PRO A 5 8.870 -1.981 -6.509 1.00 0.00 N ATOM 71 CA PRO A 5 8.906 -0.543 -6.320 1.00 0.00 C ATOM 72 C PRO A 5 9.954 -0.248 -5.265 1.00 0.00 C ATOM 73 O PRO A 5 9.975 -0.882 -4.202 1.00 0.00 O ATOM 74 CB PRO A 5 7.503 -0.129 -5.866 1.00 0.00 C ATOM 75 CG PRO A 5 6.948 -1.390 -5.213 1.00 0.00 C ATOM 76 CD PRO A 5 7.620 -2.500 -6.009 1.00 0.00 C ATOM 0 HA PRO A 5 9.167 0.008 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.539 0.703 -5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.888 0.190 -6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.199 -1.442 -4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.862 -1.440 -5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.792 -3.373 -5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.982 -2.822 -6.832 1.00 0.00 H new ATOM 84 N GLU A 6 10.842 0.694 -5.572 1.00 0.00 N ATOM 85 CA GLU A 6 11.841 1.081 -4.598 1.00 0.00 C ATOM 86 C GLU A 6 11.177 1.793 -3.399 1.00 0.00 C ATOM 87 O GLU A 6 10.070 2.324 -3.512 1.00 0.00 O ATOM 88 CB GLU A 6 12.923 1.941 -5.290 1.00 0.00 C ATOM 89 CG GLU A 6 14.076 2.424 -4.389 1.00 0.00 C ATOM 90 CD GLU A 6 15.233 3.061 -5.188 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.954 3.714 -6.218 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.405 2.846 -4.791 1.00 0.00 O ATOM 0 H GLU A 6 10.886 1.188 -6.463 1.00 0.00 H new ATOM 0 HA GLU A 6 12.335 0.198 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.347 1.365 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.440 2.814 -5.729 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.692 3.151 -3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.459 1.581 -3.813 1.00 0.00 H new ATOM 99 N ALA A 7 11.838 1.786 -2.236 1.00 0.00 N ATOM 100 CA ALA A 7 11.360 2.469 -1.031 1.00 0.00 C ATOM 101 C ALA A 7 11.077 3.944 -1.251 1.00 0.00 C ATOM 102 O ALA A 7 11.795 4.599 -2.012 1.00 0.00 O ATOM 103 CB ALA A 7 12.358 2.246 0.121 1.00 0.00 C ATOM 0 H ALA A 7 12.726 1.302 -2.105 1.00 0.00 H new ATOM 0 HA ALA A 7 10.399 2.029 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.000 2.755 1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.449 1.179 0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.332 2.646 -0.159 1.00 0.00 H new ATOM 109 N PRO A 8 10.028 4.480 -0.591 1.00 0.00 N ATOM 110 CA PRO A 8 9.624 5.815 -0.881 1.00 0.00 C ATOM 111 C PRO A 8 10.628 6.807 -0.298 1.00 0.00 C ATOM 112 O PRO A 8 11.453 6.469 0.555 1.00 0.00 O ATOM 113 CB PRO A 8 8.244 6.012 -0.251 1.00 0.00 C ATOM 114 CG PRO A 8 8.331 5.097 0.952 1.00 0.00 C ATOM 115 CD PRO A 8 9.057 3.913 0.330 1.00 0.00 C ATOM 0 HA PRO A 8 9.582 5.986 -1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.067 7.049 0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.439 5.725 -0.928 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.889 5.543 1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.350 4.826 1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.549 3.311 1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.360 3.258 -0.192 1.00 0.00 H new ATOM 123 N GLY A 9 10.493 8.068 -0.701 1.00 0.00 N ATOM 124 CA GLY A 9 11.289 9.133 -0.111 1.00 0.00 C ATOM 125 C GLY A 9 10.971 9.307 1.377 1.00 0.00 C ATOM 126 O GLY A 9 9.809 9.348 1.776 1.00 0.00 O ATOM 0 H GLY A 9 9.845 8.373 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.349 8.909 -0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.097 10.068 -0.638 1.00 0.00 H new ATOM 130 N GLU A 10 12.004 9.478 2.203 1.00 0.00 N ATOM 131 CA GLU A 10 11.850 9.789 3.632 1.00 0.00 C ATOM 132 C GLU A 10 11.084 11.111 3.865 1.00 0.00 C ATOM 133 O GLU A 10 10.422 11.274 4.885 1.00 0.00 O ATOM 134 CB GLU A 10 13.253 9.833 4.263 1.00 0.00 C ATOM 135 CG GLU A 10 13.257 9.539 5.772 1.00 0.00 C ATOM 136 CD GLU A 10 14.649 9.692 6.426 1.00 0.00 C ATOM 137 OE1 GLU A 10 15.606 10.134 5.741 1.00 0.00 O ATOM 138 OE2 GLU A 10 14.741 9.416 7.644 1.00 0.00 O ATOM 0 H GLU A 10 12.976 9.405 1.902 1.00 0.00 H new ATOM 0 HA GLU A 10 11.249 9.013 4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.892 9.109 3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.689 10.817 4.092 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.556 10.211 6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.896 8.524 5.937 1.00 0.00 H new ATOM 145 N ASP A 11 11.112 12.014 2.874 1.00 0.00 N ATOM 146 CA ASP A 11 10.368 13.278 2.817 1.00 0.00 C ATOM 147 C ASP A 11 9.203 13.204 1.788 1.00 0.00 C ATOM 148 O ASP A 11 8.754 14.229 1.278 1.00 0.00 O ATOM 149 CB ASP A 11 11.384 14.419 2.573 1.00 0.00 C ATOM 150 CG ASP A 11 10.900 15.834 2.954 1.00 0.00 C ATOM 151 OD1 ASP A 11 10.024 15.965 3.844 1.00 0.00 O ATOM 152 OD2 ASP A 11 11.490 16.792 2.405 1.00 0.00 O ATOM 0 H ASP A 11 11.688 11.872 2.044 1.00 0.00 H new ATOM 0 HA ASP A 11 9.866 13.485 3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.291 14.201 3.136 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.657 14.419 1.518 1.00 0.00 H new ATOM 157 N ALA A 12 8.728 11.985 1.448 1.00 0.00 N ATOM 158 CA ALA A 12 7.564 11.732 0.583 1.00 0.00 C ATOM 159 C ALA A 12 6.236 11.947 1.345 1.00 0.00 C ATOM 160 O ALA A 12 6.149 11.703 2.549 1.00 0.00 O ATOM 161 CB ALA A 12 7.634 10.304 -0.050 1.00 0.00 C ATOM 0 H ALA A 12 9.162 11.124 1.782 1.00 0.00 H new ATOM 0 HA ALA A 12 7.592 12.457 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.762 10.144 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.540 10.216 -0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.649 9.555 0.742 1.00 0.00 H new ATOM 167 N SER A 13 5.178 12.371 0.640 1.00 0.00 N ATOM 168 CA SER A 13 3.826 12.544 1.190 1.00 0.00 C ATOM 169 C SER A 13 3.156 11.276 1.692 1.00 0.00 C ATOM 170 O SER A 13 3.424 10.183 1.214 1.00 0.00 O ATOM 171 CB SER A 13 2.894 13.198 0.147 1.00 0.00 C ATOM 172 OG SER A 13 3.580 14.043 -0.760 1.00 0.00 O ATOM 0 H SER A 13 5.239 12.608 -0.350 1.00 0.00 H new ATOM 0 HA SER A 13 3.977 13.183 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.380 12.416 -0.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.129 13.776 0.665 1.00 0.00 H new ATOM 0 HG SER A 13 2.941 14.427 -1.396 1.00 0.00 H new ATOM 178 N PRO A 14 2.235 11.405 2.660 1.00 0.00 N ATOM 179 CA PRO A 14 1.812 10.272 3.436 1.00 0.00 C ATOM 180 C PRO A 14 0.864 9.375 2.657 1.00 0.00 C ATOM 181 O PRO A 14 0.873 8.157 2.793 1.00 0.00 O ATOM 182 CB PRO A 14 1.100 10.806 4.701 1.00 0.00 C ATOM 183 CG PRO A 14 0.829 12.252 4.322 1.00 0.00 C ATOM 184 CD PRO A 14 2.147 12.468 3.596 1.00 0.00 C ATOM 0 HA PRO A 14 2.684 9.672 3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.181 10.260 4.913 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.729 10.727 5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.045 12.378 3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.693 12.909 5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.167 13.436 3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.987 12.451 4.291 1.00 0.00 H new ATOM 192 N GLU A 15 0.049 9.993 1.809 1.00 0.00 N ATOM 193 CA GLU A 15 -0.800 9.278 0.872 1.00 0.00 C ATOM 194 C GLU A 15 0.033 8.437 -0.120 1.00 0.00 C ATOM 195 O GLU A 15 -0.371 7.334 -0.480 1.00 0.00 O ATOM 196 CB GLU A 15 -1.675 10.319 0.163 1.00 0.00 C ATOM 197 CG GLU A 15 -2.761 9.678 -0.711 1.00 0.00 C ATOM 198 CD GLU A 15 -3.779 8.839 0.088 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.009 9.167 1.276 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.306 7.861 -0.495 1.00 0.00 O ATOM 0 H GLU A 15 -0.039 11.008 1.755 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.432 8.562 1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.145 10.961 0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.045 10.957 -0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.292 10.462 -1.250 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.286 9.043 -1.459 1.00 0.00 H new ATOM 207 N GLU A 16 1.230 8.907 -0.519 1.00 0.00 N ATOM 208 CA GLU A 16 2.144 8.145 -1.389 1.00 0.00 C ATOM 209 C GLU A 16 2.604 6.848 -0.710 1.00 0.00 C ATOM 210 O GLU A 16 2.649 5.784 -1.334 1.00 0.00 O ATOM 211 CB GLU A 16 3.381 8.980 -1.781 1.00 0.00 C ATOM 212 CG GLU A 16 3.101 10.082 -2.804 1.00 0.00 C ATOM 213 CD GLU A 16 2.702 9.498 -4.166 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.511 8.731 -4.735 1.00 0.00 O ATOM 215 OE2 GLU A 16 1.575 9.804 -4.616 1.00 0.00 O ATOM 0 H GLU A 16 1.589 9.822 -0.248 1.00 0.00 H new ATOM 0 HA GLU A 16 1.586 7.898 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.798 9.433 -0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.142 8.312 -2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.303 10.727 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.987 10.706 -2.920 1.00 0.00 H new ATOM 222 N LEU A 17 2.899 6.940 0.590 1.00 0.00 N ATOM 223 CA LEU A 17 3.303 5.844 1.460 1.00 0.00 C ATOM 224 C LEU A 17 2.312 4.659 1.371 1.00 0.00 C ATOM 225 O LEU A 17 2.733 3.512 1.191 1.00 0.00 O ATOM 226 CB LEU A 17 3.509 6.438 2.887 1.00 0.00 C ATOM 227 CG LEU A 17 4.959 6.718 3.297 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.833 5.461 3.414 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.584 7.710 2.322 1.00 0.00 C ATOM 0 H LEU A 17 2.859 7.831 1.085 1.00 0.00 H new ATOM 0 HA LEU A 17 4.249 5.402 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.947 7.369 2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.074 5.749 3.612 1.00 0.00 H new ATOM 0 HG LEU A 17 4.919 7.142 4.300 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.843 5.746 3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.411 4.793 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.866 4.950 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.615 7.908 2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.567 7.291 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.017 8.641 2.337 1.00 0.00 H new ATOM 241 N SER A 18 0.999 4.933 1.389 1.00 0.00 N ATOM 242 CA SER A 18 -0.077 3.945 1.206 1.00 0.00 C ATOM 243 C SER A 18 0.069 3.140 -0.091 1.00 0.00 C ATOM 244 O SER A 18 -0.043 1.911 -0.074 1.00 0.00 O ATOM 245 CB SER A 18 -1.446 4.643 1.193 1.00 0.00 C ATOM 246 OG SER A 18 -1.612 5.492 2.308 1.00 0.00 O ATOM 0 H SER A 18 0.645 5.878 1.536 1.00 0.00 H new ATOM 0 HA SER A 18 -0.002 3.254 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.550 5.223 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.237 3.893 1.187 1.00 0.00 H new ATOM 0 HG SER A 18 -2.493 5.920 2.265 1.00 0.00 H new ATOM 252 N ARG A 19 0.319 3.834 -1.215 1.00 0.00 N ATOM 253 CA ARG A 19 0.484 3.234 -2.548 1.00 0.00 C ATOM 254 C ARG A 19 1.644 2.242 -2.541 1.00 0.00 C ATOM 255 O ARG A 19 1.470 1.090 -2.936 1.00 0.00 O ATOM 256 CB ARG A 19 0.690 4.315 -3.632 1.00 0.00 C ATOM 257 CG ARG A 19 -0.303 5.489 -3.589 1.00 0.00 C ATOM 258 CD ARG A 19 -1.774 5.067 -3.488 1.00 0.00 C ATOM 259 NE ARG A 19 -2.166 4.167 -4.589 1.00 0.00 N ATOM 260 CZ ARG A 19 -3.386 3.710 -4.830 1.00 0.00 C ATOM 261 NH1 ARG A 19 -4.406 4.048 -4.076 1.00 0.00 N ATOM 262 NH2 ARG A 19 -3.607 2.916 -5.850 1.00 0.00 N ATOM 0 H ARG A 19 0.414 4.850 -1.221 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.432 2.697 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.701 4.712 -3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.624 3.841 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.060 6.124 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.171 6.094 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.944 4.568 -2.534 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.408 5.954 -3.501 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.427 3.868 -5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.269 4.676 -3.284 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.336 3.683 -4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.837 2.647 -6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.548 2.567 -6.030 1.00 0.00 H new ATOM 276 N TYR A 20 2.797 2.685 -2.029 1.00 0.00 N ATOM 277 CA TYR A 20 3.990 1.859 -1.867 1.00 0.00 C ATOM 278 C TYR A 20 3.707 0.588 -1.053 1.00 0.00 C ATOM 279 O TYR A 20 3.970 -0.518 -1.530 1.00 0.00 O ATOM 280 CB TYR A 20 5.110 2.694 -1.231 1.00 0.00 C ATOM 281 CG TYR A 20 6.311 1.849 -0.861 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.206 1.434 -1.863 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.496 1.429 0.473 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.277 0.586 -1.538 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.582 0.595 0.804 1.00 0.00 C ATOM 286 CZ TYR A 20 8.469 0.168 -0.205 1.00 0.00 C ATOM 287 OH TYR A 20 9.494 -0.675 0.088 1.00 0.00 O ATOM 0 H TYR A 20 2.926 3.646 -1.711 1.00 0.00 H new ATOM 0 HA TYR A 20 4.312 1.525 -2.854 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.418 3.476 -1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.729 3.192 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.070 1.767 -2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.805 1.747 1.240 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.955 0.253 -2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.734 0.284 1.827 1.00 0.00 H new ATOM 0 HH TYR A 20 9.494 -0.869 1.049 1.00 0.00 H new ATOM 297 N TYR A 21 3.160 0.738 0.160 1.00 0.00 N ATOM 298 CA TYR A 21 2.861 -0.382 1.054 1.00 0.00 C ATOM 299 C TYR A 21 1.939 -1.422 0.412 1.00 0.00 C ATOM 300 O TYR A 21 2.280 -2.607 0.381 1.00 0.00 O ATOM 301 CB TYR A 21 2.244 0.144 2.357 1.00 0.00 C ATOM 302 CG TYR A 21 3.206 0.814 3.311 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.419 0.193 3.671 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.848 2.049 3.883 1.00 0.00 C ATOM 305 CE1 TYR A 21 5.277 0.815 4.595 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.696 2.673 4.812 1.00 0.00 C ATOM 307 CZ TYR A 21 4.910 2.048 5.175 1.00 0.00 C ATOM 308 OH TYR A 21 5.717 2.617 6.108 1.00 0.00 O ATOM 0 H TYR A 21 2.912 1.648 0.549 1.00 0.00 H new ATOM 0 HA TYR A 21 3.803 -0.887 1.267 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.457 0.854 2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.768 -0.689 2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.689 -0.759 3.238 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.916 2.519 3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.215 0.350 4.860 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.422 3.623 5.246 1.00 0.00 H new ATOM 0 HH TYR A 21 5.324 3.463 6.408 1.00 0.00 H new ATOM 318 N ALA A 22 0.795 -0.984 -0.127 1.00 0.00 N ATOM 319 CA ALA A 22 -0.118 -1.857 -0.859 1.00 0.00 C ATOM 320 C ALA A 22 0.590 -2.572 -2.024 1.00 0.00 C ATOM 321 O ALA A 22 0.480 -3.794 -2.147 1.00 0.00 O ATOM 322 CB ALA A 22 -1.316 -1.028 -1.330 1.00 0.00 C ATOM 0 H ALA A 22 0.480 -0.016 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.473 -2.648 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.007 -1.667 -1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.825 -0.601 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.970 -0.225 -1.981 1.00 0.00 H new ATOM 328 N SER A 23 1.361 -1.834 -2.837 1.00 0.00 N ATOM 329 CA SER A 23 2.143 -2.393 -3.943 1.00 0.00 C ATOM 330 C SER A 23 3.154 -3.456 -3.508 1.00 0.00 C ATOM 331 O SER A 23 3.341 -4.432 -4.237 1.00 0.00 O ATOM 332 CB SER A 23 2.882 -1.286 -4.696 1.00 0.00 C ATOM 333 OG SER A 23 2.032 -0.706 -5.662 1.00 0.00 O ATOM 0 H SER A 23 1.458 -0.823 -2.742 1.00 0.00 H new ATOM 0 HA SER A 23 1.417 -2.881 -4.593 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.223 -0.524 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.770 -1.694 -5.179 1.00 0.00 H new ATOM 0 HG SER A 23 2.513 0.003 -6.138 1.00 0.00 H new ATOM 339 N LEU A 24 3.780 -3.301 -2.333 1.00 0.00 N ATOM 340 CA LEU A 24 4.709 -4.280 -1.767 1.00 0.00 C ATOM 341 C LEU A 24 4.057 -5.667 -1.711 1.00 0.00 C ATOM 342 O LEU A 24 4.534 -6.615 -2.345 1.00 0.00 O ATOM 343 CB LEU A 24 5.185 -3.804 -0.372 1.00 0.00 C ATOM 344 CG LEU A 24 6.571 -4.317 0.054 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.729 -5.836 -0.073 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.673 -3.584 -0.719 1.00 0.00 C ATOM 0 H LEU A 24 3.651 -2.479 -1.743 1.00 0.00 H new ATOM 0 HA LEU A 24 5.586 -4.364 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.199 -2.714 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.453 -4.120 0.372 1.00 0.00 H new ATOM 0 HG LEU A 24 6.668 -4.096 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.731 -6.125 0.245 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.991 -6.333 0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.578 -6.132 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.648 -3.958 -0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.544 -3.756 -1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.612 -2.515 -0.514 1.00 0.00 H new ATOM 358 N ARG A 25 2.945 -5.771 -0.971 1.00 0.00 N ATOM 359 CA ARG A 25 2.179 -7.012 -0.863 1.00 0.00 C ATOM 360 C ARG A 25 1.592 -7.420 -2.214 1.00 0.00 C ATOM 361 O ARG A 25 1.538 -8.609 -2.511 1.00 0.00 O ATOM 362 CB ARG A 25 1.097 -6.874 0.222 1.00 0.00 C ATOM 363 CG ARG A 25 0.698 -8.238 0.813 1.00 0.00 C ATOM 364 CD ARG A 25 -0.380 -8.992 0.015 1.00 0.00 C ATOM 365 NE ARG A 25 -1.739 -8.628 0.445 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.354 -9.062 1.538 1.00 0.00 C ATOM 367 NH1 ARG A 25 -1.774 -9.898 2.369 1.00 0.00 N ATOM 368 NH2 ARG A 25 -3.569 -8.653 1.806 1.00 0.00 N ATOM 0 H ARG A 25 2.555 -4.997 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 25 2.852 -7.814 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.463 -6.226 1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.217 -6.391 -0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.587 -8.865 0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.339 -8.087 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.265 -8.773 -1.047 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.237 -10.066 0.137 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.256 -7.983 -0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.828 -10.230 2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.270 -10.216 3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.039 -8.003 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.045 -8.984 2.645 1.00 0.00 H new ATOM 382 N HIS A 26 1.185 -6.457 -3.047 1.00 0.00 N ATOM 383 CA HIS A 26 0.651 -6.747 -4.373 1.00 0.00 C ATOM 384 C HIS A 26 1.631 -7.566 -5.216 1.00 0.00 C ATOM 385 O HIS A 26 1.301 -8.682 -5.607 1.00 0.00 O ATOM 386 CB HIS A 26 0.243 -5.461 -5.098 1.00 0.00 C ATOM 387 CG HIS A 26 -0.631 -5.722 -6.297 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.578 -6.715 -6.409 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.637 -5.008 -7.464 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.143 -6.598 -7.622 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.603 -5.574 -8.303 1.00 0.00 N ATOM 0 H HIS A 26 1.218 -5.463 -2.820 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.243 -7.355 -4.234 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.286 -4.809 -4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.139 -4.928 -5.416 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.009 -4.160 -7.696 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.925 -7.240 -7.999 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.848 -5.269 -9.245 1.00 0.00 H new ATOM 399 N TYR A 27 2.852 -7.069 -5.452 1.00 0.00 N ATOM 400 CA TYR A 27 3.867 -7.842 -6.174 1.00 0.00 C ATOM 401 C TYR A 27 4.156 -9.187 -5.497 1.00 0.00 C ATOM 402 O TYR A 27 4.366 -10.176 -6.196 1.00 0.00 O ATOM 403 CB TYR A 27 5.156 -7.031 -6.323 1.00 0.00 C ATOM 404 CG TYR A 27 6.287 -7.814 -6.976 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.077 -8.684 -6.198 1.00 0.00 C ATOM 406 CD2 TYR A 27 6.534 -7.698 -8.357 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.147 -9.392 -6.774 1.00 0.00 C ATOM 408 CE2 TYR A 27 7.596 -8.415 -8.944 1.00 0.00 C ATOM 409 CZ TYR A 27 8.420 -9.245 -8.151 1.00 0.00 C ATOM 410 OH TYR A 27 9.478 -9.889 -8.717 1.00 0.00 O ATOM 0 H TYR A 27 3.158 -6.142 -5.156 1.00 0.00 H new ATOM 0 HA TYR A 27 3.466 -8.055 -7.165 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.950 -6.140 -6.916 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.479 -6.691 -5.339 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.858 -8.808 -5.148 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.910 -7.060 -8.966 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.756 -10.044 -6.166 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.781 -8.330 -10.005 1.00 0.00 H new ATOM 0 HH TYR A 27 9.517 -9.676 -9.673 1.00 0.00 H new ATOM 420 N LEU A 28 4.112 -9.255 -4.159 1.00 0.00 N ATOM 421 CA LEU A 28 4.299 -10.500 -3.409 1.00 0.00 C ATOM 422 C LEU A 28 3.344 -11.619 -3.860 1.00 0.00 C ATOM 423 O LEU A 28 3.711 -12.788 -3.778 1.00 0.00 O ATOM 424 CB LEU A 28 4.148 -10.224 -1.902 1.00 0.00 C ATOM 425 CG LEU A 28 4.868 -11.237 -1.001 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.379 -11.011 -1.004 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.368 -11.096 0.437 1.00 0.00 C ATOM 0 H LEU A 28 3.945 -8.442 -3.566 1.00 0.00 H new ATOM 0 HA LEU A 28 5.307 -10.859 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.531 -9.227 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.088 -10.219 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 28 4.655 -12.233 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.858 -11.745 -0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.761 -11.119 -2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.598 -10.007 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.882 -11.817 1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.571 -10.087 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.295 -11.284 0.469 1.00 0.00 H new ATOM 439 N ASN A 29 2.178 -11.283 -4.433 1.00 0.00 N ATOM 440 CA ASN A 29 1.294 -12.268 -5.061 1.00 0.00 C ATOM 441 C ASN A 29 1.997 -13.112 -6.152 1.00 0.00 C ATOM 442 O ASN A 29 1.571 -14.232 -6.416 1.00 0.00 O ATOM 443 CB ASN A 29 -0.001 -11.605 -5.573 1.00 0.00 C ATOM 444 CG ASN A 29 0.002 -11.334 -7.074 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.783 -11.887 -7.822 1.00 0.00 O ATOM 446 ND2 ASN A 29 0.903 -10.510 -7.560 1.00 0.00 N ATOM 0 H ASN A 29 1.826 -10.326 -4.472 1.00 0.00 H new ATOM 0 HA ASN A 29 1.016 -12.980 -4.284 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.848 -12.247 -5.330 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.151 -10.664 -5.043 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.944 -10.334 -8.564 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.561 -10.046 -6.933 1.00 0.00 H new ATOM 453 N LEU A 30 3.084 -12.604 -6.761 1.00 0.00 N ATOM 454 CA LEU A 30 3.858 -13.269 -7.806 1.00 0.00 C ATOM 455 C LEU A 30 4.772 -14.377 -7.248 1.00 0.00 C ATOM 456 O LEU A 30 5.008 -15.380 -7.918 1.00 0.00 O ATOM 457 CB LEU A 30 4.686 -12.224 -8.570 1.00 0.00 C ATOM 458 CG LEU A 30 5.220 -12.754 -9.919 1.00 0.00 C ATOM 459 CD1 LEU A 30 4.227 -12.525 -11.070 1.00 0.00 C ATOM 460 CD2 LEU A 30 6.566 -12.098 -10.233 1.00 0.00 C ATOM 0 H LEU A 30 3.455 -11.684 -6.524 1.00 0.00 H new ATOM 0 HA LEU A 30 3.155 -13.755 -8.483 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.073 -11.341 -8.749 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.526 -11.909 -7.951 1.00 0.00 H new ATOM 0 HG LEU A 30 5.351 -13.832 -9.825 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.648 -12.915 -11.997 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.292 -13.040 -10.852 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.036 -11.457 -11.179 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.941 -12.474 -11.185 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.439 -11.017 -10.294 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.279 -12.335 -9.444 1.00 0.00 H new ATOM 472 N VAL A 31 5.265 -14.226 -6.011 1.00 0.00 N ATOM 473 CA VAL A 31 6.121 -15.236 -5.362 1.00 0.00 C ATOM 474 C VAL A 31 5.310 -16.373 -4.712 1.00 0.00 C ATOM 475 O VAL A 31 5.880 -17.325 -4.186 1.00 0.00 O ATOM 476 CB VAL A 31 7.116 -14.554 -4.396 1.00 0.00 C ATOM 477 CG1 VAL A 31 6.474 -14.008 -3.111 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.305 -15.459 -4.053 1.00 0.00 C ATOM 0 H VAL A 31 5.085 -13.406 -5.432 1.00 0.00 H new ATOM 0 HA VAL A 31 6.710 -15.730 -6.134 1.00 0.00 H new ATOM 0 HB VAL A 31 7.481 -13.690 -4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.241 -13.546 -2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.719 -13.265 -3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.006 -14.825 -2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.976 -14.936 -3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.943 -16.370 -3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.842 -15.715 -4.966 1.00 0.00 H new ATOM 488 N THR A 32 3.976 -16.300 -4.783 1.00 0.00 N ATOM 489 CA THR A 32 3.036 -17.199 -4.096 1.00 0.00 C ATOM 490 C THR A 32 1.986 -17.796 -5.061 1.00 0.00 C ATOM 491 O THR A 32 0.926 -18.261 -4.650 1.00 0.00 O ATOM 492 CB THR A 32 2.474 -16.461 -2.864 1.00 0.00 C ATOM 493 OG1 THR A 32 1.917 -17.333 -1.921 1.00 0.00 O ATOM 494 CG2 THR A 32 1.448 -15.393 -3.205 1.00 0.00 C ATOM 0 H THR A 32 3.502 -15.589 -5.340 1.00 0.00 H new ATOM 0 HA THR A 32 3.547 -18.088 -3.727 1.00 0.00 H new ATOM 0 HB THR A 32 3.347 -15.970 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.376 -18.009 -2.380 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.099 -14.918 -2.288 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.904 -14.643 -3.851 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.604 -15.851 -3.721 1.00 0.00 H new