USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.127 USER MOD Single : A 18 SER OG : rot -80:sc= 1.11 USER MOD Single : A 20 TYR OH : rot -50:sc= -0.243 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= -0.102 X(o=-0.1,f=-0.32) USER MOD Single : A 27 TYR OH : rot -145:sc= 1.28 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.911 -4.789 5.861 1.00 0.00 N ATOM 49 CA LYS A 4 7.825 -4.180 6.636 1.00 0.00 C ATOM 50 C LYS A 4 6.929 -3.310 5.741 1.00 0.00 C ATOM 51 O LYS A 4 7.397 -2.849 4.691 1.00 0.00 O ATOM 52 CB LYS A 4 8.387 -3.408 7.841 1.00 0.00 C ATOM 53 CG LYS A 4 9.226 -2.162 7.485 1.00 0.00 C ATOM 54 CD LYS A 4 10.743 -2.391 7.605 1.00 0.00 C ATOM 55 CE LYS A 4 11.342 -1.378 8.586 1.00 0.00 C ATOM 56 NZ LYS A 4 12.539 -1.911 9.276 1.00 0.00 N ATOM 0 HA LYS A 4 7.191 -4.972 7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.556 -3.099 8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.003 -4.086 8.432 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.992 -1.855 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.937 -1.340 8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.941 -3.406 7.949 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.215 -2.288 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.609 -0.468 8.049 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.590 -1.102 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.911 -1.193 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.280 -2.765 9.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.267 -2.150 8.573 1.00 0.00 H new ATOM 70 N PRO A 5 5.658 -3.087 6.126 1.00 0.00 N ATOM 71 CA PRO A 5 4.765 -2.210 5.396 1.00 0.00 C ATOM 72 C PRO A 5 5.178 -0.746 5.603 1.00 0.00 C ATOM 73 O PRO A 5 5.094 -0.223 6.710 1.00 0.00 O ATOM 74 CB PRO A 5 3.363 -2.541 5.907 1.00 0.00 C ATOM 75 CG PRO A 5 3.556 -3.165 7.290 1.00 0.00 C ATOM 76 CD PRO A 5 5.008 -3.618 7.321 1.00 0.00 C ATOM 0 HA PRO A 5 4.800 -2.356 4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.747 -1.644 5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.855 -3.232 5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.351 -2.443 8.080 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.878 -4.005 7.442 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.504 -3.255 8.221 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.070 -4.706 7.340 1.00 0.00 H new ATOM 84 N GLU A 6 5.677 -0.111 4.535 1.00 0.00 N ATOM 85 CA GLU A 6 6.108 1.286 4.553 1.00 0.00 C ATOM 86 C GLU A 6 4.953 2.227 4.924 1.00 0.00 C ATOM 87 O GLU A 6 3.807 1.984 4.559 1.00 0.00 O ATOM 88 CB GLU A 6 6.677 1.674 3.177 1.00 0.00 C ATOM 89 CG GLU A 6 7.683 2.835 3.247 1.00 0.00 C ATOM 90 CD GLU A 6 8.910 2.514 4.124 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.596 1.498 3.862 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.135 3.280 5.085 1.00 0.00 O ATOM 0 H GLU A 6 5.793 -0.560 3.627 1.00 0.00 H new ATOM 0 HA GLU A 6 6.882 1.389 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.164 0.805 2.733 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.856 1.952 2.516 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.017 3.080 2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.182 3.719 3.641 1.00 0.00 H new ATOM 99 N ALA A 7 5.255 3.326 5.610 1.00 0.00 N ATOM 100 CA ALA A 7 4.260 4.284 6.080 1.00 0.00 C ATOM 101 C ALA A 7 4.965 5.594 6.465 1.00 0.00 C ATOM 102 O ALA A 7 5.439 5.729 7.605 1.00 0.00 O ATOM 103 CB ALA A 7 3.448 3.661 7.233 1.00 0.00 C ATOM 0 H ALA A 7 6.211 3.579 5.858 1.00 0.00 H new ATOM 0 HA ALA A 7 3.546 4.526 5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.705 4.377 7.583 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.945 2.761 6.879 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.119 3.404 8.053 1.00 0.00 H new ATOM 109 N PRO A 8 5.102 6.553 5.526 1.00 0.00 N ATOM 110 CA PRO A 8 5.682 7.851 5.836 1.00 0.00 C ATOM 111 C PRO A 8 4.739 8.656 6.738 1.00 0.00 C ATOM 112 O PRO A 8 3.536 8.408 6.804 1.00 0.00 O ATOM 113 CB PRO A 8 5.932 8.533 4.488 1.00 0.00 C ATOM 114 CG PRO A 8 4.978 7.847 3.507 1.00 0.00 C ATOM 115 CD PRO A 8 4.579 6.527 4.170 1.00 0.00 C ATOM 0 HA PRO A 8 6.616 7.765 6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.734 9.603 4.546 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.969 8.417 4.175 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.103 8.468 3.313 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.463 7.672 2.547 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.495 6.412 4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.985 5.680 3.617 1.00 0.00 H new ATOM 123 N GLY A 9 5.293 9.647 7.419 1.00 0.00 N ATOM 124 CA GLY A 9 4.575 10.569 8.292 1.00 0.00 C ATOM 125 C GLY A 9 5.356 11.871 8.399 1.00 0.00 C ATOM 126 O GLY A 9 6.563 11.865 8.185 1.00 0.00 O ATOM 0 H GLY A 9 6.294 9.840 7.379 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.578 10.761 7.896 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.446 10.127 9.280 1.00 0.00 H new ATOM 130 N GLU A 10 4.660 12.975 8.691 1.00 0.00 N ATOM 131 CA GLU A 10 5.195 14.350 8.763 1.00 0.00 C ATOM 132 C GLU A 10 5.509 14.970 7.384 1.00 0.00 C ATOM 133 O GLU A 10 5.474 16.186 7.239 1.00 0.00 O ATOM 134 CB GLU A 10 6.406 14.398 9.726 1.00 0.00 C ATOM 135 CG GLU A 10 6.489 15.649 10.624 1.00 0.00 C ATOM 136 CD GLU A 10 7.384 16.788 10.108 1.00 0.00 C ATOM 137 OE1 GLU A 10 8.494 16.487 9.615 1.00 0.00 O ATOM 138 OE2 GLU A 10 6.992 17.965 10.303 1.00 0.00 O ATOM 0 H GLU A 10 3.661 12.939 8.894 1.00 0.00 H new ATOM 0 HA GLU A 10 4.405 14.982 9.168 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.376 13.515 10.364 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.320 14.334 9.136 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.481 16.040 10.764 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.852 15.344 11.606 1.00 0.00 H new ATOM 145 N ASP A 11 5.707 14.136 6.351 1.00 0.00 N ATOM 146 CA ASP A 11 5.953 14.515 4.957 1.00 0.00 C ATOM 147 C ASP A 11 5.354 13.465 4.003 1.00 0.00 C ATOM 148 O ASP A 11 6.029 12.521 3.592 1.00 0.00 O ATOM 149 CB ASP A 11 7.461 14.701 4.720 1.00 0.00 C ATOM 150 CG ASP A 11 7.818 15.107 3.278 1.00 0.00 C ATOM 151 OD1 ASP A 11 6.890 15.495 2.527 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.024 15.062 2.940 1.00 0.00 O ATOM 0 H ASP A 11 5.699 13.124 6.477 1.00 0.00 H new ATOM 0 HA ASP A 11 5.461 15.466 4.751 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.836 15.461 5.405 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.975 13.771 4.964 1.00 0.00 H new ATOM 157 N ALA A 12 4.059 13.614 3.690 1.00 0.00 N ATOM 158 CA ALA A 12 3.316 12.799 2.742 1.00 0.00 C ATOM 159 C ALA A 12 1.895 13.361 2.588 1.00 0.00 C ATOM 160 O ALA A 12 1.143 13.434 3.560 1.00 0.00 O ATOM 161 CB ALA A 12 3.291 11.328 3.194 1.00 0.00 C ATOM 0 H ALA A 12 3.483 14.341 4.114 1.00 0.00 H new ATOM 0 HA ALA A 12 3.811 12.833 1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.730 10.735 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.311 10.950 3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.814 11.256 4.171 1.00 0.00 H new ATOM 167 N SER A 13 1.541 13.787 1.371 1.00 0.00 N ATOM 168 CA SER A 13 0.205 14.249 0.993 1.00 0.00 C ATOM 169 C SER A 13 -0.870 13.159 1.202 1.00 0.00 C ATOM 170 O SER A 13 -0.539 11.973 1.293 1.00 0.00 O ATOM 171 CB SER A 13 0.208 14.724 -0.477 1.00 0.00 C ATOM 172 OG SER A 13 1.462 14.577 -1.119 1.00 0.00 O ATOM 0 H SER A 13 2.202 13.820 0.595 1.00 0.00 H new ATOM 0 HA SER A 13 -0.051 15.084 1.646 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.543 14.163 -1.033 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.088 15.773 -0.512 1.00 0.00 H new ATOM 0 HG SER A 13 1.395 14.893 -2.044 1.00 0.00 H new ATOM 178 N PRO A 14 -2.165 13.523 1.195 1.00 0.00 N ATOM 179 CA PRO A 14 -3.248 12.555 1.387 1.00 0.00 C ATOM 180 C PRO A 14 -3.368 11.564 0.223 1.00 0.00 C ATOM 181 O PRO A 14 -3.988 10.507 0.374 1.00 0.00 O ATOM 182 CB PRO A 14 -4.517 13.390 1.581 1.00 0.00 C ATOM 183 CG PRO A 14 -4.211 14.750 0.948 1.00 0.00 C ATOM 184 CD PRO A 14 -2.692 14.848 0.890 1.00 0.00 C ATOM 0 HA PRO A 14 -3.058 11.920 2.253 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.375 12.918 1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.760 13.495 2.638 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.646 14.824 -0.049 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.633 15.561 1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.365 15.175 -0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.326 15.583 1.607 1.00 0.00 H new ATOM 192 N GLU A 15 -2.748 11.875 -0.924 1.00 0.00 N ATOM 193 CA GLU A 15 -2.599 10.965 -2.061 1.00 0.00 C ATOM 194 C GLU A 15 -1.660 9.795 -1.724 1.00 0.00 C ATOM 195 O GLU A 15 -1.969 8.653 -2.064 1.00 0.00 O ATOM 196 CB GLU A 15 -2.114 11.745 -3.306 1.00 0.00 C ATOM 197 CG GLU A 15 -3.064 11.505 -4.494 1.00 0.00 C ATOM 198 CD GLU A 15 -2.627 12.167 -5.815 1.00 0.00 C ATOM 199 OE1 GLU A 15 -2.111 13.307 -5.778 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.849 11.533 -6.873 1.00 0.00 O ATOM 0 H GLU A 15 -2.327 12.790 -1.088 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.574 10.533 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.066 12.810 -3.080 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.105 11.430 -3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.157 10.431 -4.656 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.055 11.874 -4.229 1.00 0.00 H new ATOM 207 N GLU A 16 -0.560 10.044 -0.991 1.00 0.00 N ATOM 208 CA GLU A 16 0.422 9.012 -0.642 1.00 0.00 C ATOM 209 C GLU A 16 -0.197 7.951 0.274 1.00 0.00 C ATOM 210 O GLU A 16 0.050 6.761 0.109 1.00 0.00 O ATOM 211 CB GLU A 16 1.663 9.640 0.017 1.00 0.00 C ATOM 212 CG GLU A 16 2.988 8.967 -0.393 1.00 0.00 C ATOM 213 CD GLU A 16 3.411 9.191 -1.858 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.604 9.757 -2.628 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.549 8.766 -2.190 1.00 0.00 O ATOM 0 H GLU A 16 -0.330 10.968 -0.626 1.00 0.00 H new ATOM 0 HA GLU A 16 0.735 8.522 -1.564 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.707 10.697 -0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.557 9.583 1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.781 9.335 0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.903 7.895 -0.216 1.00 0.00 H new ATOM 222 N LEU A 17 -1.090 8.339 1.190 1.00 0.00 N ATOM 223 CA LEU A 17 -1.830 7.380 2.018 1.00 0.00 C ATOM 224 C LEU A 17 -2.650 6.394 1.150 1.00 0.00 C ATOM 225 O LEU A 17 -2.665 5.193 1.417 1.00 0.00 O ATOM 226 CB LEU A 17 -2.692 8.160 3.031 1.00 0.00 C ATOM 227 CG LEU A 17 -2.649 7.554 4.448 1.00 0.00 C ATOM 228 CD1 LEU A 17 -3.080 8.614 5.472 1.00 0.00 C ATOM 229 CD2 LEU A 17 -3.519 6.295 4.594 1.00 0.00 C ATOM 0 H LEU A 17 -1.319 9.315 1.378 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.132 6.756 2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.348 9.194 3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.724 8.181 2.682 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.621 7.243 4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.050 8.186 6.474 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.402 9.466 5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.095 8.944 5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.445 5.918 5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.557 6.543 4.373 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.173 5.531 3.898 1.00 0.00 H new ATOM 241 N SER A 18 -3.253 6.883 0.063 1.00 0.00 N ATOM 242 CA SER A 18 -3.953 6.035 -0.908 1.00 0.00 C ATOM 243 C SER A 18 -3.020 5.071 -1.664 1.00 0.00 C ATOM 244 O SER A 18 -3.446 3.987 -2.064 1.00 0.00 O ATOM 245 CB SER A 18 -4.766 6.901 -1.881 1.00 0.00 C ATOM 246 OG SER A 18 -3.978 7.444 -2.924 1.00 0.00 O ATOM 0 H SER A 18 -3.270 7.876 -0.169 1.00 0.00 H new ATOM 0 HA SER A 18 -4.633 5.401 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.567 6.300 -2.312 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.239 7.713 -1.329 1.00 0.00 H new ATOM 0 HG SER A 18 -3.491 8.227 -2.592 1.00 0.00 H new ATOM 252 N ARG A 19 -1.732 5.419 -1.790 1.00 0.00 N ATOM 253 CA ARG A 19 -0.672 4.572 -2.358 1.00 0.00 C ATOM 254 C ARG A 19 -0.316 3.413 -1.424 1.00 0.00 C ATOM 255 O ARG A 19 0.062 2.335 -1.879 1.00 0.00 O ATOM 256 CB ARG A 19 0.542 5.454 -2.738 1.00 0.00 C ATOM 257 CG ARG A 19 1.796 5.395 -1.838 1.00 0.00 C ATOM 258 CD ARG A 19 2.821 4.327 -2.234 1.00 0.00 C ATOM 259 NE ARG A 19 4.166 4.919 -2.351 1.00 0.00 N ATOM 260 CZ ARG A 19 5.008 5.196 -1.373 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.756 4.870 -0.124 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.145 5.800 -1.633 1.00 0.00 N ATOM 0 H ARG A 19 -1.386 6.330 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.032 4.099 -3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.845 5.185 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.204 6.490 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.283 6.370 -1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.481 5.213 -0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.831 3.531 -1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.534 3.873 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 19 4.482 5.140 -3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.888 4.388 0.112 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.428 5.099 0.608 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.379 6.056 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.794 6.013 -0.876 1.00 0.00 H new ATOM 276 N TYR A 20 -0.436 3.635 -0.108 1.00 0.00 N ATOM 277 CA TYR A 20 -0.062 2.665 0.914 1.00 0.00 C ATOM 278 C TYR A 20 -1.080 1.520 0.983 1.00 0.00 C ATOM 279 O TYR A 20 -0.691 0.365 0.853 1.00 0.00 O ATOM 280 CB TYR A 20 0.083 3.351 2.276 1.00 0.00 C ATOM 281 CG TYR A 20 0.326 2.391 3.424 1.00 0.00 C ATOM 282 CD1 TYR A 20 1.166 1.271 3.259 1.00 0.00 C ATOM 283 CD2 TYR A 20 -0.329 2.601 4.653 1.00 0.00 C ATOM 284 CE1 TYR A 20 1.343 0.363 4.314 1.00 0.00 C ATOM 285 CE2 TYR A 20 -0.139 1.705 5.719 1.00 0.00 C ATOM 286 CZ TYR A 20 0.703 0.583 5.552 1.00 0.00 C ATOM 287 OH TYR A 20 0.844 -0.304 6.569 1.00 0.00 O ATOM 0 H TYR A 20 -0.801 4.507 0.275 1.00 0.00 H new ATOM 0 HA TYR A 20 0.903 2.237 0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.908 4.061 2.228 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.820 3.926 2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.674 1.112 2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.980 3.454 4.777 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.970 -0.506 4.178 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.635 1.874 6.663 1.00 0.00 H new ATOM 0 HH TYR A 20 0.659 -1.209 6.242 1.00 0.00 H new ATOM 297 N TYR A 21 -2.365 1.839 1.146 1.00 0.00 N ATOM 298 CA TYR A 21 -3.463 0.858 1.140 1.00 0.00 C ATOM 299 C TYR A 21 -3.415 -0.093 -0.068 1.00 0.00 C ATOM 300 O TYR A 21 -3.645 -1.296 0.074 1.00 0.00 O ATOM 301 CB TYR A 21 -4.799 1.611 1.185 1.00 0.00 C ATOM 302 CG TYR A 21 -5.403 1.739 2.570 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.840 0.575 3.235 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.598 3.003 3.159 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.499 0.674 4.473 1.00 0.00 C ATOM 306 CE2 TYR A 21 -6.272 3.110 4.394 1.00 0.00 C ATOM 307 CZ TYR A 21 -6.746 1.943 5.039 1.00 0.00 C ATOM 308 OH TYR A 21 -7.476 2.021 6.186 1.00 0.00 O ATOM 0 H TYR A 21 -2.682 2.798 1.288 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.353 0.226 2.022 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.653 2.609 0.773 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.512 1.100 0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.668 -0.395 2.792 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.232 3.891 2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.816 -0.220 4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.426 4.079 4.845 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.562 2.959 6.456 1.00 0.00 H new ATOM 318 N ALA A 22 -3.074 0.437 -1.249 1.00 0.00 N ATOM 319 CA ALA A 22 -2.823 -0.344 -2.456 1.00 0.00 C ATOM 320 C ALA A 22 -1.620 -1.287 -2.285 1.00 0.00 C ATOM 321 O ALA A 22 -1.743 -2.497 -2.504 1.00 0.00 O ATOM 322 CB ALA A 22 -2.630 0.632 -3.622 1.00 0.00 C ATOM 0 H ALA A 22 -2.964 1.441 -1.390 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.676 -0.991 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.440 0.072 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.530 1.235 -3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.782 1.285 -3.414 1.00 0.00 H new ATOM 328 N SER A 23 -0.470 -0.749 -1.848 1.00 0.00 N ATOM 329 CA SER A 23 0.719 -1.553 -1.564 1.00 0.00 C ATOM 330 C SER A 23 0.468 -2.610 -0.484 1.00 0.00 C ATOM 331 O SER A 23 1.007 -3.699 -0.612 1.00 0.00 O ATOM 332 CB SER A 23 1.912 -0.667 -1.171 1.00 0.00 C ATOM 333 OG SER A 23 3.085 -1.117 -1.823 1.00 0.00 O ATOM 0 H SER A 23 -0.343 0.250 -1.684 1.00 0.00 H new ATOM 0 HA SER A 23 0.960 -2.078 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.710 0.369 -1.442 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.054 -0.692 -0.091 1.00 0.00 H new ATOM 0 HG SER A 23 3.840 -0.546 -1.569 1.00 0.00 H new ATOM 339 N LEU A 24 -0.370 -2.338 0.530 1.00 0.00 N ATOM 340 CA LEU A 24 -0.759 -3.262 1.603 1.00 0.00 C ATOM 341 C LEU A 24 -1.388 -4.545 1.069 1.00 0.00 C ATOM 342 O LEU A 24 -0.942 -5.641 1.406 1.00 0.00 O ATOM 343 CB LEU A 24 -1.720 -2.575 2.598 1.00 0.00 C ATOM 344 CG LEU A 24 -1.098 -2.319 3.969 1.00 0.00 C ATOM 345 CD1 LEU A 24 -2.059 -1.471 4.811 1.00 0.00 C ATOM 346 CD2 LEU A 24 -0.762 -3.608 4.738 1.00 0.00 C ATOM 0 H LEU A 24 -0.814 -1.425 0.626 1.00 0.00 H new ATOM 0 HA LEU A 24 0.158 -3.539 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.051 -1.626 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.608 -3.196 2.721 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.157 -1.797 3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.618 -1.286 5.791 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.240 -0.520 4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.003 -2.003 4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.324 -3.352 5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.673 -4.186 4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.051 -4.200 4.162 1.00 0.00 H new ATOM 358 N ARG A 25 -2.406 -4.424 0.199 1.00 0.00 N ATOM 359 CA ARG A 25 -2.988 -5.588 -0.490 1.00 0.00 C ATOM 360 C ARG A 25 -1.940 -6.368 -1.277 1.00 0.00 C ATOM 361 O ARG A 25 -1.966 -7.596 -1.283 1.00 0.00 O ATOM 362 CB ARG A 25 -4.115 -5.166 -1.432 1.00 0.00 C ATOM 363 CG ARG A 25 -5.493 -5.167 -0.751 1.00 0.00 C ATOM 364 CD ARG A 25 -6.577 -5.663 -1.715 1.00 0.00 C ATOM 365 NE ARG A 25 -7.771 -4.799 -1.710 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.935 -3.684 -2.415 1.00 0.00 C ATOM 367 NH1 ARG A 25 -7.007 -3.223 -3.224 1.00 0.00 N ATOM 368 NH2 ARG A 25 -9.058 -3.012 -2.320 1.00 0.00 N ATOM 0 H ARG A 25 -2.842 -3.534 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.391 -6.237 0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.906 -4.168 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.138 -5.840 -2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.466 -5.805 0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.736 -4.160 -0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.169 -5.708 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.865 -6.678 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.544 -5.083 -1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.125 -3.725 -3.327 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.169 -2.364 -3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.802 -3.346 -1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.187 -2.156 -2.859 1.00 0.00 H new ATOM 382 N HIS A 26 -1.006 -5.664 -1.923 1.00 0.00 N ATOM 383 CA HIS A 26 0.097 -6.318 -2.612 1.00 0.00 C ATOM 384 C HIS A 26 1.084 -6.974 -1.624 1.00 0.00 C ATOM 385 O HIS A 26 1.609 -8.043 -1.918 1.00 0.00 O ATOM 386 CB HIS A 26 0.757 -5.321 -3.580 1.00 0.00 C ATOM 387 CG HIS A 26 1.161 -5.962 -4.882 1.00 0.00 C ATOM 388 ND1 HIS A 26 0.351 -6.758 -5.670 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.362 -5.841 -5.522 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.069 -7.125 -6.746 1.00 0.00 C ATOM 391 NE2 HIS A 26 2.303 -6.596 -6.694 1.00 0.00 N ATOM 0 H HIS A 26 -0.996 -4.646 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.286 -7.146 -3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.066 -4.503 -3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.636 -4.886 -3.105 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.208 -5.263 -5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.704 -7.757 -7.542 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.050 -6.722 -7.377 1.00 0.00 H new ATOM 398 N TYR A 27 1.265 -6.391 -0.432 1.00 0.00 N ATOM 399 CA TYR A 27 2.098 -6.869 0.676 1.00 0.00 C ATOM 400 C TYR A 27 1.569 -8.162 1.301 1.00 0.00 C ATOM 401 O TYR A 27 2.346 -9.060 1.623 1.00 0.00 O ATOM 402 CB TYR A 27 2.237 -5.778 1.759 1.00 0.00 C ATOM 403 CG TYR A 27 3.671 -5.536 2.201 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.472 -6.611 2.633 1.00 0.00 C ATOM 405 CD2 TYR A 27 4.218 -4.239 2.119 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.837 -6.401 2.930 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.573 -4.027 2.412 1.00 0.00 C ATOM 408 CZ TYR A 27 6.381 -5.117 2.788 1.00 0.00 C ATOM 409 OH TYR A 27 7.698 -4.896 3.052 1.00 0.00 O ATOM 0 H TYR A 27 0.801 -5.512 -0.202 1.00 0.00 H new ATOM 0 HA TYR A 27 3.078 -7.093 0.254 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.821 -4.845 1.378 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.641 -6.062 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.042 -7.596 2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.592 -3.407 1.830 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.455 -7.222 3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.994 -3.034 2.350 1.00 0.00 H new ATOM 0 HH TYR A 27 7.807 -4.007 3.450 1.00 0.00 H new ATOM 419 N LEU A 28 0.236 -8.286 1.410 1.00 0.00 N ATOM 420 CA LEU A 28 -0.466 -9.495 1.846 1.00 0.00 C ATOM 421 C LEU A 28 -0.034 -10.699 1.000 1.00 0.00 C ATOM 422 O LEU A 28 0.448 -11.694 1.538 1.00 0.00 O ATOM 423 CB LEU A 28 -1.984 -9.219 1.808 1.00 0.00 C ATOM 424 CG LEU A 28 -2.918 -10.452 1.684 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.847 -11.339 2.937 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.342 -9.974 1.384 1.00 0.00 C ATOM 0 H LEU A 28 -0.400 -7.520 1.189 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.205 -9.753 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.254 -8.679 2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.187 -8.554 0.969 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.585 -11.078 0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.513 -12.193 2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.825 -11.692 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.152 -10.761 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.004 -10.835 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.688 -9.332 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.348 -9.414 0.449 1.00 0.00 H new ATOM 438 N ASN A 29 -0.146 -10.590 -0.327 1.00 0.00 N ATOM 439 CA ASN A 29 0.311 -11.629 -1.250 1.00 0.00 C ATOM 440 C ASN A 29 1.839 -11.724 -1.375 1.00 0.00 C ATOM 441 O ASN A 29 2.338 -12.665 -1.988 1.00 0.00 O ATOM 442 CB ASN A 29 -0.346 -11.427 -2.627 1.00 0.00 C ATOM 443 CG ASN A 29 -1.646 -12.210 -2.747 1.00 0.00 C ATOM 444 OD1 ASN A 29 -2.680 -11.825 -2.233 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.621 -13.341 -3.430 1.00 0.00 N ATOM 0 H ASN A 29 -0.556 -9.779 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.002 -12.584 -0.827 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.543 -10.367 -2.785 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.344 -11.743 -3.410 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.471 -13.896 -3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.752 -13.659 -3.859 1.00 0.00 H new ATOM 452 N LEU A 30 2.591 -10.790 -0.790 1.00 0.00 N ATOM 453 CA LEU A 30 4.053 -10.800 -0.784 1.00 0.00 C ATOM 454 C LEU A 30 4.581 -11.657 0.371 1.00 0.00 C ATOM 455 O LEU A 30 5.361 -12.586 0.157 1.00 0.00 O ATOM 456 CB LEU A 30 4.567 -9.350 -0.714 1.00 0.00 C ATOM 457 CG LEU A 30 5.654 -9.039 -1.762 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.126 -8.093 -2.846 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.875 -8.415 -1.089 1.00 0.00 C ATOM 0 H LEU A 30 2.192 -9.991 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 30 4.425 -11.250 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.729 -8.667 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.967 -9.161 0.282 1.00 0.00 H new ATOM 0 HG LEU A 30 5.940 -9.979 -2.233 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.916 -7.893 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.279 -8.556 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.808 -7.157 -2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.635 -8.200 -1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.584 -7.489 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.279 -9.110 -0.352 1.00 0.00 H new ATOM 471 N VAL A 31 4.125 -11.373 1.600 1.00 0.00 N ATOM 472 CA VAL A 31 4.450 -12.164 2.796 1.00 0.00 C ATOM 473 C VAL A 31 3.880 -13.592 2.716 1.00 0.00 C ATOM 474 O VAL A 31 4.421 -14.498 3.351 1.00 0.00 O ATOM 475 CB VAL A 31 4.006 -11.396 4.063 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.889 -12.259 5.327 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.028 -10.280 4.353 1.00 0.00 C ATOM 0 H VAL A 31 3.514 -10.580 1.793 1.00 0.00 H new ATOM 0 HA VAL A 31 5.531 -12.296 2.853 1.00 0.00 H new ATOM 0 HB VAL A 31 3.009 -11.014 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.573 -11.637 6.164 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.154 -13.047 5.163 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.857 -12.707 5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.725 -9.732 5.245 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.012 -10.721 4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.072 -9.597 3.505 1.00 0.00 H new