USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 170:sc= -0.019 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= 1.13 (180deg=-0.2) USER MOD Single : A 13 GLN : amide:sc= -1.13 K(o=-1.1,f=-5.5!) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= -0.744! (180deg=-0.84!) USER MOD Single : A 31 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.35) USER MOD Single : A 32 LYS NZ :NH3+ -169:sc=-0.00594 (180deg=-0.124) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.0398 X(o=-0.04,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 0.766 5.557 19.282 1.00 0.00 N ATOM 41 CA GLY A 4 2.194 5.510 19.171 1.00 0.00 C ATOM 42 C GLY A 4 2.640 4.724 17.981 1.00 0.00 C ATOM 43 O GLY A 4 3.725 4.134 17.989 1.00 0.00 O ATOM 0 HA2 GLY A 4 2.585 6.525 19.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.613 5.068 20.075 1.00 0.00 H new ATOM 47 N THR A 5 1.834 4.708 16.959 1.00 0.00 N ATOM 48 CA THR A 5 2.150 3.970 15.778 1.00 0.00 C ATOM 49 C THR A 5 2.232 4.875 14.560 1.00 0.00 C ATOM 50 O THR A 5 1.221 5.403 14.078 1.00 0.00 O ATOM 51 CB THR A 5 1.156 2.806 15.550 1.00 0.00 C ATOM 52 OG1 THR A 5 -0.209 3.241 15.789 1.00 0.00 O ATOM 53 CG2 THR A 5 1.493 1.621 16.448 1.00 0.00 C ATOM 0 H THR A 5 0.944 5.205 16.924 1.00 0.00 H new ATOM 0 HA THR A 5 3.137 3.531 15.926 1.00 0.00 H new ATOM 0 HB THR A 5 1.244 2.489 14.511 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.822 2.492 15.638 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.781 0.815 16.270 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.501 1.270 16.225 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.439 1.929 17.492 1.00 0.00 H new ATOM 61 N PHE A 6 3.417 5.068 14.078 1.00 0.00 N ATOM 62 CA PHE A 6 3.652 5.880 12.926 1.00 0.00 C ATOM 63 C PHE A 6 4.219 4.957 11.859 1.00 0.00 C ATOM 64 O PHE A 6 5.241 4.299 12.083 1.00 0.00 O ATOM 65 CB PHE A 6 4.632 7.007 13.291 1.00 0.00 C ATOM 66 CG PHE A 6 4.696 8.138 12.304 1.00 0.00 C ATOM 67 CD1 PHE A 6 3.825 9.204 12.412 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.625 8.145 11.286 1.00 0.00 C ATOM 69 CE1 PHE A 6 3.878 10.250 11.522 1.00 0.00 C ATOM 70 CE2 PHE A 6 5.683 9.191 10.386 1.00 0.00 C ATOM 71 CZ PHE A 6 4.808 10.245 10.503 1.00 0.00 C ATOM 0 H PHE A 6 4.262 4.660 14.479 1.00 0.00 H new ATOM 0 HA PHE A 6 2.743 6.355 12.558 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.352 7.410 14.265 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.629 6.580 13.397 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.093 9.216 13.206 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.317 7.321 11.191 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.191 11.077 11.621 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.415 9.181 9.592 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.848 11.065 9.801 1.00 0.00 H new ATOM 81 N THR A 7 3.553 4.865 10.745 1.00 0.00 N ATOM 82 CA THR A 7 3.929 3.929 9.730 1.00 0.00 C ATOM 83 C THR A 7 4.383 4.654 8.462 1.00 0.00 C ATOM 84 O THR A 7 3.599 5.352 7.815 1.00 0.00 O ATOM 85 CB THR A 7 2.733 3.005 9.426 1.00 0.00 C ATOM 86 OG1 THR A 7 2.267 2.440 10.662 1.00 0.00 O ATOM 87 CG2 THR A 7 3.130 1.882 8.502 1.00 0.00 C ATOM 0 H THR A 7 2.738 5.434 10.517 1.00 0.00 H new ATOM 0 HA THR A 7 4.767 3.331 10.088 1.00 0.00 H new ATOM 0 HB THR A 7 1.953 3.593 8.941 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.504 1.850 10.485 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.265 1.248 8.307 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.496 2.296 7.562 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.917 1.289 8.968 1.00 0.00 H new ATOM 95 N SER A 8 5.649 4.515 8.137 1.00 0.00 N ATOM 96 CA SER A 8 6.196 5.130 6.956 1.00 0.00 C ATOM 97 C SER A 8 6.884 4.068 6.112 1.00 0.00 C ATOM 98 O SER A 8 8.014 3.683 6.413 1.00 0.00 O ATOM 99 CB SER A 8 7.212 6.201 7.356 1.00 0.00 C ATOM 100 OG SER A 8 6.674 7.054 8.355 1.00 0.00 O ATOM 0 H SER A 8 6.322 3.976 8.682 1.00 0.00 H new ATOM 0 HA SER A 8 5.394 5.593 6.382 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.121 5.727 7.726 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.492 6.788 6.482 1.00 0.00 H new ATOM 0 HG SER A 8 7.384 7.627 8.713 1.00 0.00 H new ATOM 106 N ASP A 9 6.167 3.533 5.113 1.00 0.00 N ATOM 107 CA ASP A 9 6.695 2.515 4.175 1.00 0.00 C ATOM 108 C ASP A 9 7.144 1.279 4.928 1.00 0.00 C ATOM 109 O ASP A 9 8.014 0.542 4.450 1.00 0.00 O ATOM 110 CB ASP A 9 7.902 3.044 3.376 1.00 0.00 C ATOM 111 CG ASP A 9 7.620 4.191 2.446 1.00 0.00 C ATOM 112 OD1 ASP A 9 7.292 3.966 1.267 1.00 0.00 O ATOM 113 OD2 ASP A 9 7.785 5.355 2.854 1.00 0.00 O ATOM 0 H ASP A 9 5.198 3.792 4.927 1.00 0.00 H new ATOM 0 HA ASP A 9 5.883 2.274 3.489 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.673 3.354 4.082 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.316 2.222 2.793 1.00 0.00 H new ATOM 118 N LEU A 10 6.522 1.015 6.074 1.00 0.00 N ATOM 119 CA LEU A 10 6.966 -0.072 6.935 1.00 0.00 C ATOM 120 C LEU A 10 6.663 -1.397 6.249 1.00 0.00 C ATOM 121 O LEU A 10 7.513 -2.275 6.164 1.00 0.00 O ATOM 122 CB LEU A 10 6.226 0.072 8.293 1.00 0.00 C ATOM 123 CG LEU A 10 6.635 -0.823 9.487 1.00 0.00 C ATOM 124 CD1 LEU A 10 6.003 -0.277 10.755 1.00 0.00 C ATOM 125 CD2 LEU A 10 6.182 -2.267 9.297 1.00 0.00 C ATOM 0 H LEU A 10 5.717 1.534 6.424 1.00 0.00 H new ATOM 0 HA LEU A 10 8.040 -0.038 7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.330 1.109 8.612 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.166 -0.099 8.106 1.00 0.00 H new ATOM 0 HG LEU A 10 7.723 -0.813 9.555 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.287 -0.903 11.601 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.350 0.742 10.925 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.918 -0.278 10.650 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.489 -2.861 10.158 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.096 -2.298 9.203 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.636 -2.675 8.394 1.00 0.00 H new ATOM 137 N SER A 11 5.477 -1.510 5.740 1.00 0.00 N ATOM 138 CA SER A 11 5.116 -2.610 4.893 1.00 0.00 C ATOM 139 C SER A 11 4.868 -2.068 3.491 1.00 0.00 C ATOM 140 O SER A 11 4.731 -2.816 2.532 1.00 0.00 O ATOM 141 CB SER A 11 3.884 -3.300 5.440 1.00 0.00 C ATOM 142 OG SER A 11 4.070 -3.621 6.807 1.00 0.00 O ATOM 0 H SER A 11 4.725 -0.839 5.899 1.00 0.00 H new ATOM 0 HA SER A 11 5.918 -3.348 4.858 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.015 -2.652 5.326 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.683 -4.207 4.870 1.00 0.00 H new ATOM 0 HG SER A 11 3.267 -4.065 7.151 1.00 0.00 H new ATOM 148 N LYS A 12 4.740 -0.725 3.429 1.00 0.00 N ATOM 149 CA LYS A 12 4.465 0.054 2.216 1.00 0.00 C ATOM 150 C LYS A 12 3.092 -0.334 1.639 1.00 0.00 C ATOM 151 O LYS A 12 2.757 -0.088 0.483 1.00 0.00 O ATOM 152 CB LYS A 12 5.605 -0.113 1.220 1.00 0.00 C ATOM 153 CG LYS A 12 5.610 0.897 0.104 1.00 0.00 C ATOM 154 CD LYS A 12 6.871 0.769 -0.685 1.00 0.00 C ATOM 155 CE LYS A 12 6.975 1.829 -1.767 1.00 0.00 C ATOM 156 NZ LYS A 12 6.840 3.196 -1.225 1.00 0.00 N ATOM 0 H LYS A 12 4.830 -0.137 4.258 1.00 0.00 H new ATOM 0 HA LYS A 12 4.413 1.116 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.552 -0.048 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.551 -1.113 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.747 0.742 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.525 1.904 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.727 0.849 -0.015 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.915 -0.220 -1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.935 1.735 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.201 1.659 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.273 3.875 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.832 3.424 -1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.320 3.253 -0.304 1.00 0.00 H new ATOM 170 N GLN A 13 2.299 -0.884 2.502 1.00 0.00 N ATOM 171 CA GLN A 13 0.971 -1.348 2.176 1.00 0.00 C ATOM 172 C GLN A 13 -0.074 -0.305 2.516 1.00 0.00 C ATOM 173 O GLN A 13 -1.043 -0.117 1.778 1.00 0.00 O ATOM 174 CB GLN A 13 0.665 -2.656 2.916 1.00 0.00 C ATOM 175 CG GLN A 13 1.429 -3.876 2.427 1.00 0.00 C ATOM 176 CD GLN A 13 1.013 -4.314 1.034 1.00 0.00 C ATOM 177 OE1 GLN A 13 0.617 -3.508 0.186 1.00 0.00 O ATOM 178 NE2 GLN A 13 1.058 -5.585 0.794 1.00 0.00 N ATOM 0 H GLN A 13 2.555 -1.031 3.479 1.00 0.00 H new ATOM 0 HA GLN A 13 0.936 -1.529 1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.881 -2.514 3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.403 -2.860 2.833 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.496 -3.655 2.429 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.272 -4.700 3.123 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.390 -6.228 1.513 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.762 -5.943 -0.114 1.00 0.00 H new ATOM 234 N GLU A 17 -1.879 5.727 -0.862 1.00 0.00 N ATOM 235 CA GLU A 17 -2.278 7.038 -1.081 1.00 0.00 C ATOM 236 C GLU A 17 -1.323 7.896 -0.299 1.00 0.00 C ATOM 237 O GLU A 17 -0.408 7.391 0.341 1.00 0.00 O ATOM 238 CB GLU A 17 -3.694 7.241 -0.530 1.00 0.00 C ATOM 239 CG GLU A 17 -3.785 6.973 0.968 1.00 0.00 C ATOM 240 CD GLU A 17 -5.112 7.311 1.580 1.00 0.00 C ATOM 241 OE1 GLU A 17 -5.381 8.491 1.828 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.873 6.385 1.922 1.00 0.00 O ATOM 0 HA GLU A 17 -2.277 7.285 -2.143 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.016 8.263 -0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.383 6.580 -1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.573 5.919 1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.009 7.546 1.475 1.00 0.00 H new ATOM 249 N ALA A 18 -1.566 9.157 -0.367 1.00 0.00 N ATOM 250 CA ALA A 18 -0.827 10.253 0.299 1.00 0.00 C ATOM 251 C ALA A 18 0.711 10.233 0.147 1.00 0.00 C ATOM 252 O ALA A 18 1.368 11.091 0.669 1.00 0.00 O ATOM 253 CB ALA A 18 -1.207 10.330 1.764 1.00 0.00 C ATOM 0 H ALA A 18 -2.342 9.512 -0.926 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.140 11.150 -0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.656 11.140 2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.277 10.518 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.962 9.387 2.253 1.00 0.00 H new ATOM 259 N VAL A 19 1.252 9.319 -0.628 1.00 0.00 N ATOM 260 CA VAL A 19 2.676 9.315 -0.932 1.00 0.00 C ATOM 261 C VAL A 19 2.864 9.735 -2.354 1.00 0.00 C ATOM 262 O VAL A 19 3.788 10.466 -2.699 1.00 0.00 O ATOM 263 CB VAL A 19 3.359 7.973 -0.619 1.00 0.00 C ATOM 264 CG1 VAL A 19 3.395 7.772 0.881 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.631 6.820 -1.275 1.00 0.00 C ATOM 0 H VAL A 19 0.727 8.561 -1.065 1.00 0.00 H new ATOM 0 HA VAL A 19 3.172 10.031 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 19 4.373 7.998 -1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.878 6.822 1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.955 8.584 1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.377 7.765 1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.138 5.886 -1.035 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.605 6.781 -0.908 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.624 6.962 -2.356 1.00 0.00 H new ATOM 275 N ARG A 20 1.877 9.360 -3.156 1.00 0.00 N ATOM 276 CA ARG A 20 1.736 9.828 -4.520 1.00 0.00 C ATOM 277 C ARG A 20 1.391 11.312 -4.512 1.00 0.00 C ATOM 278 O ARG A 20 1.441 11.980 -5.509 1.00 0.00 O ATOM 279 CB ARG A 20 0.641 9.014 -5.225 1.00 0.00 C ATOM 280 CG ARG A 20 1.108 7.735 -5.929 1.00 0.00 C ATOM 281 CD ARG A 20 2.014 8.027 -7.143 1.00 0.00 C ATOM 282 NE ARG A 20 3.317 8.606 -6.766 1.00 0.00 N ATOM 283 CZ ARG A 20 3.993 9.543 -7.457 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.498 10.031 -8.593 1.00 0.00 N ATOM 285 NH2 ARG A 20 5.171 9.972 -7.004 1.00 0.00 N ATOM 0 H ARG A 20 1.143 8.712 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 20 2.672 9.694 -5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.116 8.745 -4.488 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.156 9.655 -5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.648 7.109 -5.218 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.238 7.166 -6.257 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.180 7.102 -7.696 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.500 8.713 -7.816 1.00 0.00 H new ATOM 0 HE ARG A 20 3.744 8.266 -5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.601 9.695 -8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.015 10.741 -9.111 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.554 9.591 -6.139 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.689 10.682 -7.522 1.00 0.00 H new ATOM 299 N CYS A 21 1.016 11.778 -3.351 1.00 0.00 N ATOM 300 CA CYS A 21 0.705 13.156 -3.104 1.00 0.00 C ATOM 301 C CYS A 21 1.847 13.805 -2.326 1.00 0.00 C ATOM 302 O CYS A 21 2.159 14.955 -2.528 1.00 0.00 O ATOM 303 CB CYS A 21 -0.601 13.240 -2.309 1.00 0.00 C ATOM 304 SG CYS A 21 -1.048 14.897 -1.680 1.00 0.00 S ATOM 0 H CYS A 21 0.916 11.187 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 21 0.582 13.686 -4.048 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.413 12.882 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.533 12.557 -1.462 1.00 0.00 H new ATOM 309 N PHE A 22 2.501 13.011 -1.485 1.00 0.00 N ATOM 310 CA PHE A 22 3.524 13.477 -0.547 1.00 0.00 C ATOM 311 C PHE A 22 4.659 14.191 -1.253 1.00 0.00 C ATOM 312 O PHE A 22 4.913 15.370 -0.999 1.00 0.00 O ATOM 313 CB PHE A 22 4.072 12.279 0.224 1.00 0.00 C ATOM 314 CG PHE A 22 4.902 12.615 1.397 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.300 12.811 2.606 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.266 12.733 1.298 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.035 13.124 3.716 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.024 13.050 2.401 1.00 0.00 C ATOM 319 CZ PHE A 22 6.405 13.248 3.620 1.00 0.00 C ATOM 0 H PHE A 22 2.334 12.006 -1.433 1.00 0.00 H new ATOM 0 HA PHE A 22 3.061 14.192 0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.234 11.666 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.664 11.668 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.227 12.718 2.687 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.749 12.575 0.345 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.543 13.274 4.666 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.096 13.144 2.315 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.990 13.498 4.492 1.00 0.00 H new ATOM 329 N ILE A 23 5.297 13.489 -2.166 1.00 0.00 N ATOM 330 CA ILE A 23 6.462 14.003 -2.888 1.00 0.00 C ATOM 331 C ILE A 23 6.063 15.189 -3.791 1.00 0.00 C ATOM 332 O ILE A 23 6.863 16.076 -4.091 1.00 0.00 O ATOM 333 CB ILE A 23 7.097 12.873 -3.762 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.374 11.608 -2.923 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.393 13.351 -4.407 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.387 11.802 -1.814 1.00 0.00 C ATOM 0 H ILE A 23 5.029 12.543 -2.435 1.00 0.00 H new ATOM 0 HA ILE A 23 7.192 14.347 -2.155 1.00 0.00 H new ATOM 0 HB ILE A 23 6.380 12.624 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.436 11.264 -2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.726 10.817 -3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.817 12.548 -5.010 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.187 14.212 -5.042 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.103 13.635 -3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.521 10.864 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.340 12.114 -2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.030 12.568 -1.125 1.00 0.00 H new ATOM 348 N GLU A 24 4.817 15.223 -4.163 1.00 0.00 N ATOM 349 CA GLU A 24 4.317 16.219 -5.082 1.00 0.00 C ATOM 350 C GLU A 24 3.921 17.471 -4.324 1.00 0.00 C ATOM 351 O GLU A 24 4.179 18.595 -4.758 1.00 0.00 O ATOM 352 CB GLU A 24 3.140 15.632 -5.834 1.00 0.00 C ATOM 353 CG GLU A 24 3.444 14.268 -6.413 1.00 0.00 C ATOM 354 CD GLU A 24 4.616 14.287 -7.381 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.788 14.352 -6.945 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.390 14.229 -8.591 1.00 0.00 O ATOM 0 H GLU A 24 4.112 14.561 -3.840 1.00 0.00 H new ATOM 0 HA GLU A 24 5.090 16.500 -5.797 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.285 15.555 -5.162 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.853 16.309 -6.639 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.660 13.574 -5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.560 13.891 -6.927 1.00 0.00 H new ATOM 363 N CYS A 25 3.327 17.269 -3.181 1.00 0.00 N ATOM 364 CA CYS A 25 2.950 18.349 -2.278 1.00 0.00 C ATOM 365 C CYS A 25 4.210 18.979 -1.697 1.00 0.00 C ATOM 366 O CYS A 25 4.235 20.164 -1.367 1.00 0.00 O ATOM 367 CB CYS A 25 2.031 17.819 -1.167 1.00 0.00 C ATOM 368 SG CYS A 25 1.468 19.070 0.044 1.00 0.00 S ATOM 0 H CYS A 25 3.083 16.341 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 25 2.398 19.111 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.155 17.364 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.555 17.028 -0.631 1.00 0.00 H new ATOM 373 N LEU A 26 5.270 18.166 -1.624 1.00 0.00 N ATOM 374 CA LEU A 26 6.595 18.602 -1.201 1.00 0.00 C ATOM 375 C LEU A 26 7.134 19.647 -2.188 1.00 0.00 C ATOM 376 O LEU A 26 7.909 20.527 -1.821 1.00 0.00 O ATOM 377 CB LEU A 26 7.526 17.379 -1.149 1.00 0.00 C ATOM 378 CG LEU A 26 8.988 17.614 -0.765 1.00 0.00 C ATOM 379 CD1 LEU A 26 9.102 18.164 0.645 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.774 16.322 -0.900 1.00 0.00 C ATOM 0 H LEU A 26 5.225 17.175 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 26 6.543 19.057 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.104 16.666 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.509 16.903 -2.129 1.00 0.00 H new ATOM 0 HG LEU A 26 9.407 18.356 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.152 18.321 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.568 19.112 0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.667 17.454 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.814 16.498 -0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.347 15.566 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.726 15.973 -1.931 1.00 0.00 H new ATOM 392 N LYS A 27 6.705 19.532 -3.438 1.00 0.00 N ATOM 393 CA LYS A 27 7.069 20.490 -4.466 1.00 0.00 C ATOM 394 C LYS A 27 6.113 21.665 -4.374 1.00 0.00 C ATOM 395 O LYS A 27 6.523 22.825 -4.265 1.00 0.00 O ATOM 396 CB LYS A 27 6.965 19.860 -5.859 1.00 0.00 C ATOM 397 CG LYS A 27 7.817 18.625 -6.055 1.00 0.00 C ATOM 398 CD LYS A 27 7.620 18.041 -7.444 1.00 0.00 C ATOM 399 CE LYS A 27 8.456 16.792 -7.645 1.00 0.00 C ATOM 400 NZ LYS A 27 8.085 15.716 -6.703 1.00 0.00 N ATOM 0 H LYS A 27 6.100 18.778 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 27 8.099 20.812 -4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.923 19.601 -6.050 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.250 20.604 -6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.867 18.877 -5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.560 17.879 -5.303 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.567 17.803 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.889 18.785 -8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.334 16.436 -8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.510 17.038 -7.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.704 14.894 -6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.193 16.057 -5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.096 15.439 -6.865 1.00 0.00 H new ATOM 414 N GLY A 28 4.833 21.361 -4.425 1.00 0.00 N ATOM 415 CA GLY A 28 3.824 22.372 -4.281 1.00 0.00 C ATOM 416 C GLY A 28 2.711 22.198 -5.244 1.00 0.00 C ATOM 417 O GLY A 28 2.560 22.983 -6.179 1.00 0.00 O ATOM 0 H GLY A 28 4.473 20.417 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.430 22.346 -3.265 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.274 23.354 -4.423 1.00 0.00 H new ATOM 421 N ILE A 29 1.946 21.185 -5.047 1.00 0.00 N ATOM 422 CA ILE A 29 0.800 20.956 -5.800 1.00 0.00 C ATOM 423 C ILE A 29 -0.230 20.585 -4.810 1.00 0.00 C ATOM 424 O ILE A 29 0.034 19.806 -3.882 1.00 0.00 O ATOM 425 CB ILE A 29 0.939 19.882 -6.976 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.274 18.451 -6.508 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.938 20.327 -8.028 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.082 17.622 -6.050 1.00 0.00 C ATOM 0 H ILE A 29 2.119 20.480 -4.331 1.00 0.00 H new ATOM 0 HA ILE A 29 0.547 21.854 -6.364 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.058 19.835 -7.413 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.769 17.926 -7.325 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.990 18.512 -5.688 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.004 19.571 -8.810 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.612 21.271 -8.463 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.917 20.459 -7.567 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.423 16.634 -5.742 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.404 18.117 -5.209 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.628 17.521 -6.871 1.00 0.00 H new ATOM 440 N GLY A 30 -1.267 21.283 -4.870 1.00 0.00 N ATOM 441 CA GLY A 30 -2.434 21.017 -4.060 1.00 0.00 C ATOM 442 C GLY A 30 -3.134 19.715 -4.435 1.00 0.00 C ATOM 443 O GLY A 30 -2.511 18.676 -4.617 1.00 0.00 O ATOM 0 H GLY A 30 -1.368 22.087 -5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.140 20.976 -3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.137 21.844 -4.162 1.00 0.00 H new ATOM 447 N HIS A 31 -4.414 19.777 -4.580 1.00 0.00 N ATOM 448 CA HIS A 31 -5.198 18.601 -4.848 1.00 0.00 C ATOM 449 C HIS A 31 -5.101 18.219 -6.326 1.00 0.00 C ATOM 450 O HIS A 31 -5.781 18.791 -7.182 1.00 0.00 O ATOM 451 CB HIS A 31 -6.664 18.811 -4.423 1.00 0.00 C ATOM 452 CG HIS A 31 -7.507 17.572 -4.486 1.00 0.00 C ATOM 453 ND1 HIS A 31 -8.431 17.306 -5.476 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.558 16.520 -3.641 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.999 16.126 -5.207 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.503 15.606 -4.099 1.00 0.00 N ATOM 0 H HIS A 31 -4.954 20.640 -4.518 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.796 17.777 -4.258 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.683 19.198 -3.404 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.110 19.573 -5.062 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.959 16.406 -2.749 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.761 15.660 -5.814 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.759 14.718 -3.668 1.00 0.00 H new ATOM 464 N LYS A 32 -4.175 17.353 -6.625 1.00 0.00 N ATOM 465 CA LYS A 32 -4.034 16.809 -7.962 1.00 0.00 C ATOM 466 C LYS A 32 -4.694 15.438 -8.027 1.00 0.00 C ATOM 467 O LYS A 32 -5.437 15.124 -8.950 1.00 0.00 O ATOM 468 CB LYS A 32 -2.552 16.722 -8.343 1.00 0.00 C ATOM 469 CG LYS A 32 -2.286 16.162 -9.739 1.00 0.00 C ATOM 470 CD LYS A 32 -0.791 16.121 -10.072 1.00 0.00 C ATOM 471 CE LYS A 32 -0.179 17.517 -10.189 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.741 18.276 -11.323 1.00 0.00 N ATOM 0 H LYS A 32 -3.492 16.999 -5.955 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.528 17.468 -8.676 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.114 17.718 -8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.038 16.098 -7.612 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.700 15.156 -9.810 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.804 16.773 -10.478 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.265 15.561 -9.299 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.645 15.584 -11.009 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.352 18.067 -9.264 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.901 17.430 -10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.175 19.134 -11.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.722 17.686 -12.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.723 18.544 -11.109 1.00 0.00 H new ATOM 486 N TYR A 33 -4.470 14.670 -7.002 1.00 0.00 N ATOM 487 CA TYR A 33 -4.957 13.311 -6.926 1.00 0.00 C ATOM 488 C TYR A 33 -6.135 13.289 -5.970 1.00 0.00 C ATOM 489 O TYR A 33 -6.120 14.029 -5.005 1.00 0.00 O ATOM 490 CB TYR A 33 -3.849 12.392 -6.369 1.00 0.00 C ATOM 491 CG TYR A 33 -2.523 12.467 -7.109 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.643 13.517 -6.877 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.154 11.502 -8.034 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.452 13.614 -7.538 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.948 11.588 -8.704 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.100 12.650 -8.454 1.00 0.00 C ATOM 497 OH TYR A 33 1.101 12.742 -9.119 1.00 0.00 O ATOM 0 H TYR A 33 -3.939 14.966 -6.183 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.251 12.963 -7.916 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.679 12.645 -5.322 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.205 11.362 -6.394 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.908 14.276 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.817 10.673 -8.233 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.211 14.444 -7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.670 10.829 -9.420 1.00 0.00 H new ATOM 0 HH TYR A 33 1.196 11.981 -9.729 1.00 0.00 H new ATOM 507 N PRO A 34 -7.143 12.431 -6.205 1.00 0.00 N ATOM 508 CA PRO A 34 -8.357 12.314 -5.342 1.00 0.00 C ATOM 509 C PRO A 34 -8.010 12.037 -3.864 1.00 0.00 C ATOM 510 O PRO A 34 -8.713 12.447 -2.935 1.00 0.00 O ATOM 511 CB PRO A 34 -9.085 11.089 -5.938 1.00 0.00 C ATOM 512 CG PRO A 34 -8.090 10.422 -6.822 1.00 0.00 C ATOM 513 CD PRO A 34 -7.223 11.512 -7.346 1.00 0.00 C ATOM 0 HA PRO A 34 -8.940 13.235 -5.336 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.425 10.415 -5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.967 11.393 -6.501 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.505 9.688 -6.269 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.583 9.889 -7.635 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.240 11.143 -7.639 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.659 11.991 -8.223 1.00 0.00 H new ATOM 521 N PHE A 35 -6.916 11.357 -3.676 1.00 0.00 N ATOM 522 CA PHE A 35 -6.423 10.976 -2.368 1.00 0.00 C ATOM 523 C PHE A 35 -5.222 11.830 -1.970 1.00 0.00 C ATOM 524 O PHE A 35 -4.398 11.447 -1.123 1.00 0.00 O ATOM 525 CB PHE A 35 -6.055 9.498 -2.389 1.00 0.00 C ATOM 526 CG PHE A 35 -5.185 9.123 -3.549 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.821 9.311 -3.504 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.749 8.620 -4.696 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.035 8.997 -4.577 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.982 8.307 -5.777 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.612 8.492 -5.727 1.00 0.00 C ATOM 0 H PHE A 35 -6.322 11.040 -4.442 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.203 11.144 -1.625 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.542 9.245 -1.461 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.968 8.903 -2.421 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.367 9.712 -2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.818 8.470 -4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.966 9.143 -4.527 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.443 7.915 -6.672 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.998 8.244 -6.580 1.00 0.00 H new ATOM 541 N CYS A 36 -5.100 12.963 -2.590 1.00 0.00 N ATOM 542 CA CYS A 36 -4.050 13.875 -2.245 1.00 0.00 C ATOM 543 C CYS A 36 -4.574 14.827 -1.200 1.00 0.00 C ATOM 544 O CYS A 36 -5.253 15.816 -1.490 1.00 0.00 O ATOM 545 CB CYS A 36 -3.479 14.585 -3.477 1.00 0.00 C ATOM 546 SG CYS A 36 -2.133 15.761 -3.162 1.00 0.00 S ATOM 0 H CYS A 36 -5.715 13.280 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.206 13.328 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.119 13.828 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.290 15.116 -3.975 1.00 0.00 H new ATOM 551 N HIS A 37 -4.306 14.472 0.026 1.00 0.00 N ATOM 552 CA HIS A 37 -4.847 15.163 1.171 1.00 0.00 C ATOM 553 C HIS A 37 -3.849 16.158 1.749 1.00 0.00 C ATOM 554 O HIS A 37 -4.001 16.627 2.879 1.00 0.00 O ATOM 555 CB HIS A 37 -5.286 14.133 2.229 1.00 0.00 C ATOM 556 CG HIS A 37 -6.287 13.131 1.702 1.00 0.00 C ATOM 557 ND1 HIS A 37 -6.134 11.763 1.786 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.460 13.331 1.058 1.00 0.00 C ATOM 559 CE1 HIS A 37 -7.184 11.186 1.200 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.026 12.098 0.742 1.00 0.00 N ATOM 0 H HIS A 37 -3.700 13.687 0.264 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.716 15.739 0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.408 13.602 2.596 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.720 14.658 3.080 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.890 14.294 0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.327 10.119 1.111 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -8.908 11.932 0.257 1.00 0.00 H new ATOM 568 N CYS A 38 -2.863 16.506 0.972 1.00 0.00 N ATOM 569 CA CYS A 38 -1.857 17.446 1.400 1.00 0.00 C ATOM 570 C CYS A 38 -2.125 18.785 0.733 1.00 0.00 C ATOM 571 O CYS A 38 -2.628 18.833 -0.391 1.00 0.00 O ATOM 572 CB CYS A 38 -0.454 16.935 1.047 1.00 0.00 C ATOM 573 SG CYS A 38 0.917 17.976 1.663 1.00 0.00 S ATOM 0 H CYS A 38 -2.731 16.149 0.026 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.902 17.563 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.337 15.929 1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.373 16.856 -0.037 1.00 0.00 H new