USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 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 Set 1.1: A 31 HIS : no HE2:sc= -0.203 X(o=-0.23,f=0.033) USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0311 X(o=-0.23,f=0.033) 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 140:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.065 (180deg=-0.413) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.0279 (180deg=-0.226) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 1.2 (180deg=1.09) USER MOD Single : A 33 TYR OH : rot 29:sc= 0.266 USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 14.168 9.087 -3.837 1.00 0.00 N ATOM 41 CA GLY A 4 12.940 8.747 -3.171 1.00 0.00 C ATOM 42 C GLY A 4 11.767 8.822 -4.110 1.00 0.00 C ATOM 43 O GLY A 4 10.769 9.500 -3.839 1.00 0.00 O ATOM 0 HA2 GLY A 4 13.014 7.741 -2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.780 9.424 -2.332 1.00 0.00 H new ATOM 47 N THR A 5 11.922 8.202 -5.235 1.00 0.00 N ATOM 48 CA THR A 5 10.891 8.094 -6.193 1.00 0.00 C ATOM 49 C THR A 5 10.332 6.696 -6.066 1.00 0.00 C ATOM 50 O THR A 5 11.013 5.710 -6.379 1.00 0.00 O ATOM 51 CB THR A 5 11.446 8.341 -7.616 1.00 0.00 C ATOM 52 OG1 THR A 5 12.108 9.629 -7.644 1.00 0.00 O ATOM 53 CG2 THR A 5 10.321 8.340 -8.648 1.00 0.00 C ATOM 0 H THR A 5 12.793 7.749 -5.512 1.00 0.00 H new ATOM 0 HA THR A 5 10.114 8.839 -6.023 1.00 0.00 H new ATOM 0 HB THR A 5 12.146 7.542 -7.862 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.465 9.794 -8.542 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.737 8.516 -9.640 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.814 7.375 -8.633 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.607 9.129 -8.409 1.00 0.00 H new ATOM 61 N PHE A 6 9.145 6.602 -5.561 1.00 0.00 N ATOM 62 CA PHE A 6 8.530 5.330 -5.306 1.00 0.00 C ATOM 63 C PHE A 6 7.630 4.983 -6.453 1.00 0.00 C ATOM 64 O PHE A 6 6.999 5.861 -7.029 1.00 0.00 O ATOM 65 CB PHE A 6 7.741 5.377 -3.995 1.00 0.00 C ATOM 66 CG PHE A 6 8.566 5.825 -2.818 1.00 0.00 C ATOM 67 CD1 PHE A 6 9.407 4.940 -2.164 1.00 0.00 C ATOM 68 CD2 PHE A 6 8.503 7.136 -2.371 1.00 0.00 C ATOM 69 CE1 PHE A 6 10.167 5.356 -1.089 1.00 0.00 C ATOM 70 CE2 PHE A 6 9.258 7.556 -1.299 1.00 0.00 C ATOM 71 CZ PHE A 6 10.091 6.667 -0.656 1.00 0.00 C ATOM 0 H PHE A 6 8.568 7.405 -5.311 1.00 0.00 H new ATOM 0 HA PHE A 6 9.299 4.564 -5.209 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.893 6.052 -4.113 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.334 4.387 -3.789 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.469 3.915 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.852 7.838 -2.871 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.820 4.658 -0.587 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.197 8.581 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.684 6.994 0.185 1.00 0.00 H new ATOM 81 N THR A 7 7.557 3.731 -6.782 1.00 0.00 N ATOM 82 CA THR A 7 6.774 3.308 -7.870 1.00 0.00 C ATOM 83 C THR A 7 5.361 3.022 -7.365 1.00 0.00 C ATOM 84 O THR A 7 5.120 2.040 -6.671 1.00 0.00 O ATOM 85 CB THR A 7 7.392 2.018 -8.441 1.00 0.00 C ATOM 86 OG1 THR A 7 8.803 2.228 -8.671 1.00 0.00 O ATOM 87 CG2 THR A 7 6.728 1.625 -9.743 1.00 0.00 C ATOM 0 H THR A 7 8.046 2.981 -6.293 1.00 0.00 H new ATOM 0 HA THR A 7 6.739 4.073 -8.646 1.00 0.00 H new ATOM 0 HB THR A 7 7.240 1.214 -7.720 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.201 1.409 -9.033 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.185 0.711 -10.123 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.665 1.456 -9.573 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.856 2.425 -10.473 1.00 0.00 H new ATOM 95 N SER A 8 4.450 3.886 -7.693 1.00 0.00 N ATOM 96 CA SER A 8 3.080 3.732 -7.299 1.00 0.00 C ATOM 97 C SER A 8 2.232 3.903 -8.531 1.00 0.00 C ATOM 98 O SER A 8 2.575 4.721 -9.388 1.00 0.00 O ATOM 99 CB SER A 8 2.735 4.765 -6.238 1.00 0.00 C ATOM 100 OG SER A 8 3.649 4.681 -5.150 1.00 0.00 O ATOM 0 H SER A 8 4.635 4.724 -8.245 1.00 0.00 H new ATOM 0 HA SER A 8 2.899 2.748 -6.867 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.766 5.765 -6.671 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.718 4.603 -5.881 1.00 0.00 H new ATOM 0 HG SER A 8 3.875 5.584 -4.843 1.00 0.00 H new ATOM 106 N ASP A 9 1.203 3.065 -8.673 1.00 0.00 N ATOM 107 CA ASP A 9 0.274 3.032 -9.830 1.00 0.00 C ATOM 108 C ASP A 9 0.922 2.348 -11.019 1.00 0.00 C ATOM 109 O ASP A 9 0.318 1.508 -11.683 1.00 0.00 O ATOM 110 CB ASP A 9 -0.218 4.421 -10.255 1.00 0.00 C ATOM 111 CG ASP A 9 -1.099 5.142 -9.254 1.00 0.00 C ATOM 112 OD1 ASP A 9 -2.335 4.948 -9.281 1.00 0.00 O ATOM 113 OD2 ASP A 9 -0.574 5.968 -8.470 1.00 0.00 O ATOM 0 H ASP A 9 0.977 2.363 -7.968 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.595 2.466 -9.496 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.651 5.046 -10.463 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.769 4.320 -11.190 1.00 0.00 H new ATOM 118 N LEU A 10 2.172 2.695 -11.228 1.00 0.00 N ATOM 119 CA LEU A 10 3.002 2.246 -12.319 1.00 0.00 C ATOM 120 C LEU A 10 3.103 0.714 -12.350 1.00 0.00 C ATOM 121 O LEU A 10 3.005 0.108 -13.407 1.00 0.00 O ATOM 122 CB LEU A 10 4.392 2.919 -12.138 1.00 0.00 C ATOM 123 CG LEU A 10 5.415 2.859 -13.309 1.00 0.00 C ATOM 124 CD1 LEU A 10 6.533 3.860 -13.067 1.00 0.00 C ATOM 125 CD2 LEU A 10 6.024 1.467 -13.475 1.00 0.00 C ATOM 0 H LEU A 10 2.663 3.335 -10.604 1.00 0.00 H new ATOM 0 HA LEU A 10 2.570 2.531 -13.278 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.221 3.970 -11.903 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.864 2.470 -11.264 1.00 0.00 H new ATOM 0 HG LEU A 10 4.873 3.102 -14.223 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.247 3.814 -13.890 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.115 4.865 -13.005 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.040 3.620 -12.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.731 1.476 -14.304 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.543 1.185 -12.559 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.233 0.746 -13.681 1.00 0.00 H new ATOM 137 N SER A 11 3.284 0.097 -11.205 1.00 0.00 N ATOM 138 CA SER A 11 3.373 -1.347 -11.165 1.00 0.00 C ATOM 139 C SER A 11 2.122 -1.930 -10.474 1.00 0.00 C ATOM 140 O SER A 11 1.782 -3.097 -10.661 1.00 0.00 O ATOM 141 CB SER A 11 4.667 -1.730 -10.421 1.00 0.00 C ATOM 142 OG SER A 11 4.915 -3.127 -10.418 1.00 0.00 O ATOM 0 H SER A 11 3.372 0.562 -10.301 1.00 0.00 H new ATOM 0 HA SER A 11 3.409 -1.762 -12.172 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.510 -1.218 -10.885 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.606 -1.376 -9.392 1.00 0.00 H new ATOM 0 HG SER A 11 5.747 -3.310 -9.934 1.00 0.00 H new ATOM 148 N LYS A 12 1.420 -1.058 -9.733 1.00 0.00 N ATOM 149 CA LYS A 12 0.141 -1.326 -9.018 1.00 0.00 C ATOM 150 C LYS A 12 0.123 -2.631 -8.129 1.00 0.00 C ATOM 151 O LYS A 12 -0.931 -3.051 -7.640 1.00 0.00 O ATOM 152 CB LYS A 12 -0.999 -1.332 -10.041 1.00 0.00 C ATOM 153 CG LYS A 12 -2.382 -1.224 -9.442 1.00 0.00 C ATOM 154 CD LYS A 12 -3.417 -1.116 -10.510 1.00 0.00 C ATOM 155 CE LYS A 12 -4.788 -0.807 -9.922 1.00 0.00 C ATOM 156 NZ LYS A 12 -4.826 0.504 -9.230 1.00 0.00 N ATOM 0 H LYS A 12 1.736 -0.097 -9.604 1.00 0.00 H new ATOM 0 HA LYS A 12 0.014 -0.521 -8.294 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.852 -0.504 -10.734 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.941 -2.251 -10.625 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.583 -2.097 -8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.433 -0.352 -8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.136 -0.333 -11.214 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.462 -2.049 -11.072 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.532 -0.816 -10.719 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.064 -1.593 -9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.813 0.817 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.398 0.411 -8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.294 1.205 -9.784 1.00 0.00 H new ATOM 170 N GLN A 13 1.267 -3.198 -7.864 1.00 0.00 N ATOM 171 CA GLN A 13 1.354 -4.441 -7.082 1.00 0.00 C ATOM 172 C GLN A 13 1.021 -4.216 -5.612 1.00 0.00 C ATOM 173 O GLN A 13 0.132 -4.868 -5.068 1.00 0.00 O ATOM 174 CB GLN A 13 2.711 -5.129 -7.243 1.00 0.00 C ATOM 175 CG GLN A 13 2.991 -5.594 -8.656 1.00 0.00 C ATOM 176 CD GLN A 13 4.314 -6.320 -8.801 1.00 0.00 C ATOM 177 OE1 GLN A 13 4.795 -6.977 -7.873 1.00 0.00 O ATOM 178 NE2 GLN A 13 4.908 -6.213 -9.952 1.00 0.00 N ATOM 0 H GLN A 13 2.168 -2.831 -8.172 1.00 0.00 H new ATOM 0 HA GLN A 13 0.599 -5.114 -7.488 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.497 -4.440 -6.934 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.756 -5.986 -6.572 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.186 -6.254 -8.980 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.984 -4.731 -9.322 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.482 -5.662 -10.697 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.801 -6.680 -10.111 1.00 0.00 H new ATOM 234 N GLU A 17 -1.164 4.915 -1.255 1.00 0.00 N ATOM 235 CA GLU A 17 -1.684 6.187 -1.489 1.00 0.00 C ATOM 236 C GLU A 17 -1.053 7.086 -0.462 1.00 0.00 C ATOM 237 O GLU A 17 -0.372 6.627 0.443 1.00 0.00 O ATOM 238 CB GLU A 17 -3.211 6.182 -1.361 1.00 0.00 C ATOM 239 CG GLU A 17 -3.920 5.367 -2.429 1.00 0.00 C ATOM 240 CD GLU A 17 -5.401 5.203 -2.164 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.154 6.194 -2.192 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.845 4.058 -1.917 1.00 0.00 O ATOM 0 HA GLU A 17 -1.464 6.531 -2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.481 5.790 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.572 7.210 -1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.781 5.848 -3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.457 4.382 -2.493 1.00 0.00 H new ATOM 249 N ALA A 18 -1.275 8.318 -0.631 1.00 0.00 N ATOM 250 CA ALA A 18 -0.666 9.439 0.130 1.00 0.00 C ATOM 251 C ALA A 18 0.865 9.490 -0.025 1.00 0.00 C ATOM 252 O ALA A 18 1.506 10.363 0.523 1.00 0.00 O ATOM 253 CB ALA A 18 -1.052 9.420 1.611 1.00 0.00 C ATOM 0 H ALA A 18 -1.926 8.648 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.077 10.348 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.580 10.260 2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.135 9.500 1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.716 8.487 2.063 1.00 0.00 H new ATOM 259 N VAL A 19 1.419 8.615 -0.852 1.00 0.00 N ATOM 260 CA VAL A 19 2.803 8.715 -1.240 1.00 0.00 C ATOM 261 C VAL A 19 2.815 9.422 -2.575 1.00 0.00 C ATOM 262 O VAL A 19 3.676 10.240 -2.869 1.00 0.00 O ATOM 263 CB VAL A 19 3.522 7.336 -1.318 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.848 6.411 -2.292 1.00 0.00 C ATOM 265 CG2 VAL A 19 4.982 7.515 -1.681 1.00 0.00 C ATOM 0 H VAL A 19 0.921 7.826 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 19 3.361 9.269 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 19 3.459 6.878 -0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.379 5.460 -2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.817 6.243 -1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.858 6.859 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.467 6.540 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.058 8.008 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.473 8.126 -0.924 1.00 0.00 H new ATOM 275 N ARG A 20 1.744 9.171 -3.325 1.00 0.00 N ATOM 276 CA ARG A 20 1.487 9.822 -4.585 1.00 0.00 C ATOM 277 C ARG A 20 1.182 11.293 -4.370 1.00 0.00 C ATOM 278 O ARG A 20 1.155 12.047 -5.290 1.00 0.00 O ATOM 279 CB ARG A 20 0.317 9.155 -5.312 1.00 0.00 C ATOM 280 CG ARG A 20 0.629 7.851 -6.029 1.00 0.00 C ATOM 281 CD ARG A 20 1.725 8.006 -7.095 1.00 0.00 C ATOM 282 NE ARG A 20 1.554 9.188 -7.967 1.00 0.00 N ATOM 283 CZ ARG A 20 1.060 9.176 -9.221 1.00 0.00 C ATOM 284 NH1 ARG A 20 0.424 8.109 -9.687 1.00 0.00 N ATOM 285 NH2 ARG A 20 1.157 10.266 -9.980 1.00 0.00 N ATOM 0 H ARG A 20 1.026 8.497 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 20 2.382 9.729 -5.200 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.475 8.967 -4.587 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.080 9.861 -6.041 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.942 7.105 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.279 7.474 -6.500 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.693 8.071 -6.599 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.744 7.110 -7.715 1.00 0.00 H new ATOM 0 HE ARG A 20 1.835 10.092 -7.586 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.305 7.287 -9.095 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.054 8.111 -10.638 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.604 11.106 -9.612 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.784 10.261 -10.930 1.00 0.00 H new ATOM 299 N CYS A 21 0.862 11.655 -3.145 1.00 0.00 N ATOM 300 CA CYS A 21 0.655 13.048 -2.788 1.00 0.00 C ATOM 301 C CYS A 21 1.841 13.570 -1.974 1.00 0.00 C ATOM 302 O CYS A 21 2.086 14.756 -1.916 1.00 0.00 O ATOM 303 CB CYS A 21 -0.654 13.210 -2.004 1.00 0.00 C ATOM 304 SG CYS A 21 -1.030 14.917 -1.458 1.00 0.00 S ATOM 0 H CYS A 21 0.738 11.000 -2.373 1.00 0.00 H new ATOM 0 HA CYS A 21 0.581 13.636 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.477 12.855 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.615 12.565 -1.126 1.00 0.00 H new ATOM 309 N PHE A 22 2.618 12.647 -1.429 1.00 0.00 N ATOM 310 CA PHE A 22 3.664 12.953 -0.456 1.00 0.00 C ATOM 311 C PHE A 22 4.744 13.856 -1.040 1.00 0.00 C ATOM 312 O PHE A 22 4.938 14.990 -0.580 1.00 0.00 O ATOM 313 CB PHE A 22 4.271 11.644 0.060 1.00 0.00 C ATOM 314 CG PHE A 22 5.136 11.778 1.259 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.578 11.689 2.510 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.490 11.998 1.142 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.349 11.816 3.639 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.280 12.132 2.261 1.00 0.00 C ATOM 319 CZ PHE A 22 6.709 12.041 3.518 1.00 0.00 C ATOM 0 H PHE A 22 2.542 11.654 -1.649 1.00 0.00 H new ATOM 0 HA PHE A 22 3.212 13.500 0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.461 10.953 0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.856 11.192 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.516 11.516 2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.937 12.066 0.161 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.896 11.741 4.617 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.341 12.307 2.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.322 12.145 4.401 1.00 0.00 H new ATOM 329 N ILE A 23 5.419 13.371 -2.060 1.00 0.00 N ATOM 330 CA ILE A 23 6.503 14.119 -2.686 1.00 0.00 C ATOM 331 C ILE A 23 5.930 15.306 -3.465 1.00 0.00 C ATOM 332 O ILE A 23 6.538 16.367 -3.552 1.00 0.00 O ATOM 333 CB ILE A 23 7.338 13.209 -3.637 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.884 11.975 -2.888 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.484 13.988 -4.287 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.833 12.300 -1.746 1.00 0.00 C ATOM 0 H ILE A 23 5.240 12.459 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 23 7.165 14.485 -1.901 1.00 0.00 H new ATOM 0 HB ILE A 23 6.671 12.864 -4.427 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.044 11.404 -2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.400 11.332 -3.601 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.047 13.326 -4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.078 14.816 -4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.144 14.378 -3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.167 11.375 -1.276 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.695 12.843 -2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.318 12.916 -1.009 1.00 0.00 H new ATOM 348 N GLU A 24 4.731 15.133 -3.953 1.00 0.00 N ATOM 349 CA GLU A 24 4.056 16.140 -4.749 1.00 0.00 C ATOM 350 C GLU A 24 3.709 17.341 -3.877 1.00 0.00 C ATOM 351 O GLU A 24 3.880 18.484 -4.277 1.00 0.00 O ATOM 352 CB GLU A 24 2.800 15.550 -5.346 1.00 0.00 C ATOM 353 CG GLU A 24 3.022 14.214 -6.008 1.00 0.00 C ATOM 354 CD GLU A 24 3.978 14.253 -7.165 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.190 14.070 -6.957 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.522 14.431 -8.320 1.00 0.00 O ATOM 0 H GLU A 24 4.185 14.283 -3.812 1.00 0.00 H new ATOM 0 HA GLU A 24 4.714 16.469 -5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.051 15.438 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.393 16.247 -6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.397 13.510 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.063 13.829 -6.356 1.00 0.00 H new ATOM 363 N CYS A 25 3.242 17.067 -2.676 1.00 0.00 N ATOM 364 CA CYS A 25 2.937 18.111 -1.705 1.00 0.00 C ATOM 365 C CYS A 25 4.211 18.754 -1.216 1.00 0.00 C ATOM 366 O CYS A 25 4.241 19.950 -0.902 1.00 0.00 O ATOM 367 CB CYS A 25 2.152 17.565 -0.519 1.00 0.00 C ATOM 368 SG CYS A 25 1.816 18.821 0.776 1.00 0.00 S ATOM 0 H CYS A 25 3.062 16.120 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 25 2.319 18.855 -2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.205 17.160 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.706 16.737 -0.076 1.00 0.00 H new ATOM 373 N LEU A 26 5.274 17.960 -1.163 1.00 0.00 N ATOM 374 CA LEU A 26 6.583 18.452 -0.788 1.00 0.00 C ATOM 375 C LEU A 26 7.013 19.520 -1.802 1.00 0.00 C ATOM 376 O LEU A 26 7.648 20.503 -1.447 1.00 0.00 O ATOM 377 CB LEU A 26 7.591 17.289 -0.734 1.00 0.00 C ATOM 378 CG LEU A 26 9.013 17.612 -0.260 1.00 0.00 C ATOM 379 CD1 LEU A 26 9.006 18.116 1.179 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.903 16.383 -0.393 1.00 0.00 C ATOM 0 H LEU A 26 5.248 16.963 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 26 6.549 18.900 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.183 16.520 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.658 16.855 -1.731 1.00 0.00 H new ATOM 0 HG LEU A 26 9.414 18.405 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.026 18.338 1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.401 19.020 1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.585 17.350 1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.910 16.625 -0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.499 15.574 0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.937 16.070 -1.436 1.00 0.00 H new ATOM 392 N LYS A 27 6.594 19.335 -3.048 1.00 0.00 N ATOM 393 CA LYS A 27 6.847 20.307 -4.108 1.00 0.00 C ATOM 394 C LYS A 27 5.845 21.457 -3.958 1.00 0.00 C ATOM 395 O LYS A 27 6.216 22.626 -3.836 1.00 0.00 O ATOM 396 CB LYS A 27 6.662 19.659 -5.493 1.00 0.00 C ATOM 397 CG LYS A 27 7.551 18.454 -5.775 1.00 0.00 C ATOM 398 CD LYS A 27 9.021 18.826 -5.830 1.00 0.00 C ATOM 399 CE LYS A 27 9.887 17.623 -6.175 1.00 0.00 C ATOM 400 NZ LYS A 27 9.582 17.064 -7.520 1.00 0.00 N ATOM 0 H LYS A 27 6.072 18.513 -3.352 1.00 0.00 H new ATOM 0 HA LYS A 27 7.871 20.670 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.621 19.353 -5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.849 20.414 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.397 17.702 -5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.257 18.001 -6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.172 19.609 -6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.330 19.235 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.937 17.913 -6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.742 16.848 -5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.340 16.412 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.678 16.550 -7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.514 17.839 -8.211 1.00 0.00 H new ATOM 414 N GLY A 28 4.583 21.101 -3.957 1.00 0.00 N ATOM 415 CA GLY A 28 3.524 22.050 -3.792 1.00 0.00 C ATOM 416 C GLY A 28 2.532 21.957 -4.892 1.00 0.00 C ATOM 417 O GLY A 28 2.681 22.612 -5.926 1.00 0.00 O ATOM 0 H GLY A 28 4.267 20.138 -4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.027 21.879 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.939 23.057 -3.759 1.00 0.00 H new ATOM 421 N ILE A 29 1.535 21.146 -4.690 1.00 0.00 N ATOM 422 CA ILE A 29 0.494 20.978 -5.594 1.00 0.00 C ATOM 423 C ILE A 29 -0.774 20.963 -4.811 1.00 0.00 C ATOM 424 O ILE A 29 -0.878 20.331 -3.757 1.00 0.00 O ATOM 425 CB ILE A 29 0.630 19.726 -6.562 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.783 18.369 -5.845 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.760 19.916 -7.546 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.489 17.778 -5.284 1.00 0.00 C ATOM 0 H ILE A 29 1.444 20.573 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 29 0.513 21.814 -6.293 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.322 19.683 -7.091 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.215 17.655 -6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.497 18.488 -5.030 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.828 19.043 -8.195 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.571 20.803 -8.150 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.698 20.039 -7.004 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.266 16.826 -4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.917 18.463 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.203 17.618 -6.092 1.00 0.00 H new ATOM 440 N GLY A 30 -1.619 21.767 -5.216 1.00 0.00 N ATOM 441 CA GLY A 30 -2.932 21.841 -4.651 1.00 0.00 C ATOM 442 C GLY A 30 -3.916 20.950 -5.368 1.00 0.00 C ATOM 443 O GLY A 30 -4.191 21.167 -6.544 1.00 0.00 O ATOM 0 H GLY A 30 -1.452 22.431 -5.972 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.889 21.558 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.284 22.872 -4.690 1.00 0.00 H new ATOM 447 N HIS A 31 -4.393 19.929 -4.658 1.00 0.00 N ATOM 448 CA HIS A 31 -5.410 18.961 -5.095 1.00 0.00 C ATOM 449 C HIS A 31 -5.206 18.423 -6.513 1.00 0.00 C ATOM 450 O HIS A 31 -5.699 19.002 -7.495 1.00 0.00 O ATOM 451 CB HIS A 31 -6.822 19.515 -4.908 1.00 0.00 C ATOM 452 CG HIS A 31 -7.247 19.710 -3.476 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.612 20.928 -2.939 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.420 18.800 -2.484 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.989 20.730 -1.673 1.00 0.00 C ATOM 456 NE2 HIS A 31 -7.894 19.451 -1.340 1.00 0.00 N ATOM 0 H HIS A 31 -4.066 19.741 -3.711 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.282 18.098 -4.441 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.892 20.472 -5.425 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.528 18.839 -5.392 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.597 21.825 -3.425 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.223 17.741 -2.565 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.327 21.511 -1.008 1.00 0.00 H new ATOM 464 N LYS A 32 -4.436 17.354 -6.623 1.00 0.00 N ATOM 465 CA LYS A 32 -4.176 16.716 -7.918 1.00 0.00 C ATOM 466 C LYS A 32 -4.437 15.214 -7.861 1.00 0.00 C ATOM 467 O LYS A 32 -4.280 14.504 -8.863 1.00 0.00 O ATOM 468 CB LYS A 32 -2.735 16.995 -8.373 1.00 0.00 C ATOM 469 CG LYS A 32 -2.462 18.460 -8.679 1.00 0.00 C ATOM 470 CD LYS A 32 -3.157 18.890 -9.965 1.00 0.00 C ATOM 471 CE LYS A 32 -3.124 20.394 -10.157 1.00 0.00 C ATOM 472 NZ LYS A 32 -4.036 21.086 -9.226 1.00 0.00 N ATOM 0 H LYS A 32 -3.975 16.903 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.864 17.146 -8.646 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.047 16.661 -7.596 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.523 16.402 -9.263 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.808 19.078 -7.851 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.388 18.622 -8.771 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.677 18.406 -10.815 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.192 18.550 -9.948 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.107 20.757 -10.007 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.401 20.635 -11.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.049 22.103 -9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.996 20.698 -9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.707 20.946 -8.249 1.00 0.00 H new ATOM 486 N TYR A 33 -4.822 14.734 -6.695 1.00 0.00 N ATOM 487 CA TYR A 33 -5.114 13.335 -6.483 1.00 0.00 C ATOM 488 C TYR A 33 -6.244 13.285 -5.467 1.00 0.00 C ATOM 489 O TYR A 33 -6.266 14.120 -4.567 1.00 0.00 O ATOM 490 CB TYR A 33 -3.878 12.575 -5.921 1.00 0.00 C ATOM 491 CG TYR A 33 -2.600 12.720 -6.732 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.722 13.784 -6.512 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.280 11.812 -7.720 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.578 13.930 -7.258 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.133 11.950 -8.466 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.287 13.010 -8.233 1.00 0.00 C ATOM 497 OH TYR A 33 0.849 13.152 -8.988 1.00 0.00 O ATOM 0 H TYR A 33 -4.941 15.311 -5.863 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.384 12.858 -7.425 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.687 12.926 -4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.125 11.516 -5.850 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.947 14.506 -5.741 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.941 10.979 -7.911 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.087 14.762 -7.078 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.897 11.228 -9.233 1.00 0.00 H new ATOM 0 HH TYR A 33 1.535 13.616 -8.463 1.00 0.00 H new ATOM 507 N PRO A 34 -7.188 12.336 -5.598 1.00 0.00 N ATOM 508 CA PRO A 34 -8.358 12.197 -4.694 1.00 0.00 C ATOM 509 C PRO A 34 -7.980 12.243 -3.201 1.00 0.00 C ATOM 510 O PRO A 34 -8.528 13.008 -2.422 1.00 0.00 O ATOM 511 CB PRO A 34 -8.909 10.792 -5.048 1.00 0.00 C ATOM 512 CG PRO A 34 -7.919 10.186 -5.991 1.00 0.00 C ATOM 513 CD PRO A 34 -7.228 11.328 -6.655 1.00 0.00 C ATOM 0 HA PRO A 34 -9.066 13.015 -4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.020 10.180 -4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.894 10.864 -5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.207 9.557 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.417 9.552 -6.725 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.228 11.055 -6.993 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.775 11.680 -7.530 1.00 0.00 H new ATOM 521 N PHE A 35 -7.000 11.460 -2.856 1.00 0.00 N ATOM 522 CA PHE A 35 -6.511 11.299 -1.490 1.00 0.00 C ATOM 523 C PHE A 35 -5.428 12.321 -1.159 1.00 0.00 C ATOM 524 O PHE A 35 -4.666 12.159 -0.203 1.00 0.00 O ATOM 525 CB PHE A 35 -5.942 9.887 -1.355 1.00 0.00 C ATOM 526 CG PHE A 35 -4.962 9.547 -2.448 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.626 9.855 -2.328 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.398 8.943 -3.608 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.748 9.568 -3.341 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.538 8.649 -4.621 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.204 8.961 -4.498 1.00 0.00 C ATOM 0 H PHE A 35 -6.492 10.889 -3.532 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.335 11.457 -0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.449 9.789 -0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.760 9.167 -1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.266 10.328 -1.426 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.444 8.698 -3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.702 9.815 -3.236 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.902 8.172 -5.519 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.517 8.734 -5.299 1.00 0.00 H new ATOM 541 N CYS A 36 -5.357 13.352 -1.930 1.00 0.00 N ATOM 542 CA CYS A 36 -4.329 14.335 -1.762 1.00 0.00 C ATOM 543 C CYS A 36 -4.910 15.640 -1.339 1.00 0.00 C ATOM 544 O CYS A 36 -5.484 16.365 -2.142 1.00 0.00 O ATOM 545 CB CYS A 36 -3.539 14.496 -3.043 1.00 0.00 C ATOM 546 SG CYS A 36 -2.154 15.661 -2.956 1.00 0.00 S ATOM 0 H CYS A 36 -6.006 13.542 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.653 13.994 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.154 13.520 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.218 14.822 -3.831 1.00 0.00 H new ATOM 551 N HIS A 37 -4.797 15.924 -0.077 1.00 0.00 N ATOM 552 CA HIS A 37 -5.297 17.166 0.454 1.00 0.00 C ATOM 553 C HIS A 37 -4.146 18.006 0.945 1.00 0.00 C ATOM 554 O HIS A 37 -4.325 19.140 1.396 1.00 0.00 O ATOM 555 CB HIS A 37 -6.314 16.907 1.569 1.00 0.00 C ATOM 556 CG HIS A 37 -7.488 16.085 1.119 1.00 0.00 C ATOM 557 ND1 HIS A 37 -7.921 14.947 1.756 1.00 0.00 N ATOM 558 CD2 HIS A 37 -8.328 16.269 0.077 1.00 0.00 C ATOM 559 CE1 HIS A 37 -8.984 14.482 1.100 1.00 0.00 C ATOM 560 NE2 HIS A 37 -9.277 15.253 0.070 1.00 0.00 N ATOM 0 H HIS A 37 -4.361 15.311 0.612 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.812 17.713 -0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.817 16.397 2.394 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.673 17.862 1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -8.271 17.077 -0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -9.532 13.593 1.375 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -10.041 15.129 -0.594 1.00 0.00 H new ATOM 568 N CYS A 38 -2.959 17.448 0.840 1.00 0.00 N ATOM 569 CA CYS A 38 -1.756 18.129 1.232 1.00 0.00 C ATOM 570 C CYS A 38 -1.391 19.076 0.108 1.00 0.00 C ATOM 571 O CYS A 38 -0.917 18.663 -0.953 1.00 0.00 O ATOM 572 CB CYS A 38 -0.633 17.117 1.499 1.00 0.00 C ATOM 573 SG CYS A 38 0.882 17.808 2.262 1.00 0.00 S ATOM 0 H CYS A 38 -2.807 16.506 0.479 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.905 18.687 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.021 16.332 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.361 16.644 0.555 1.00 0.00 H new