USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 1 ALA N :NH3+ -117:sc= 0.104 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00262) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0071 (180deg=-0.292) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= -0.432 (180deg=-1.57!) USER MOD Single : A 16 GLN : amide:sc= -0.316 K(o=-0.32,f=-2.6!) USER MOD Single : A 17 ASN : amide:sc= -0.19 X(o=-0.19,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.053 5.909 9.264 1.00 0.00 N ATOM 2 CA ALA A 1 -11.104 6.990 8.891 1.00 0.00 C ATOM 3 C ALA A 1 -10.522 6.752 7.502 1.00 0.00 C ATOM 4 O ALA A 1 -10.692 5.679 6.923 1.00 0.00 O ATOM 5 CB ALA A 1 -9.988 7.089 9.920 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.004 6.310 9.389 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.076 5.192 8.511 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.744 5.467 10.153 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.653 7.932 8.872 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.300 7.885 9.635 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.414 7.311 10.898 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.450 6.142 9.965 1.00 0.00 H new ATOM 13 N LYS A 2 -9.837 7.760 6.972 1.00 0.00 N ATOM 14 CA LYS A 2 -9.230 7.659 5.650 1.00 0.00 C ATOM 15 C LYS A 2 -7.739 7.355 5.756 1.00 0.00 C ATOM 16 O LYS A 2 -6.943 7.815 4.938 1.00 0.00 O ATOM 17 CB LYS A 2 -9.443 8.957 4.868 1.00 0.00 C ATOM 18 CG LYS A 2 -9.549 8.751 3.365 1.00 0.00 C ATOM 19 CD LYS A 2 -8.797 9.828 2.599 1.00 0.00 C ATOM 20 CE LYS A 2 -9.610 11.109 2.496 1.00 0.00 C ATOM 21 NZ LYS A 2 -9.285 12.062 3.593 1.00 0.00 N ATOM 0 H LYS A 2 -9.688 8.655 7.437 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.712 6.838 5.119 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.352 9.442 5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.617 9.637 5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.150 7.771 3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.598 8.758 3.069 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.850 10.036 3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.559 9.466 1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.419 11.584 1.534 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.673 10.868 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.835 12.936 3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.523 11.631 4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.270 12.286 3.569 1.00 0.00 H new ATOM 35 N LYS A 3 -7.369 6.576 6.767 1.00 0.00 N ATOM 36 CA LYS A 3 -5.972 6.211 6.977 1.00 0.00 C ATOM 37 C LYS A 3 -5.704 4.773 6.560 1.00 0.00 C ATOM 38 O LYS A 3 -4.611 4.254 6.785 1.00 0.00 O ATOM 39 CB LYS A 3 -5.579 6.417 8.441 1.00 0.00 C ATOM 40 CG LYS A 3 -6.622 5.918 9.428 1.00 0.00 C ATOM 41 CD LYS A 3 -6.011 5.634 10.790 1.00 0.00 C ATOM 42 CE LYS A 3 -7.072 5.244 11.807 1.00 0.00 C ATOM 43 NZ LYS A 3 -6.595 4.171 12.723 1.00 0.00 N ATOM 0 H LYS A 3 -8.015 6.186 7.453 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.363 6.863 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.636 5.904 8.631 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.405 7.479 8.616 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.412 6.662 9.531 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.086 5.011 9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.279 4.832 10.701 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.476 6.516 11.141 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.355 6.120 12.390 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.967 4.905 11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.347 3.934 13.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.349 3.326 12.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.756 4.503 13.239 1.00 0.00 H new ATOM 57 N VAL A 4 -6.676 4.140 5.900 1.00 0.00 N ATOM 58 CA VAL A 4 -6.476 2.782 5.409 1.00 0.00 C ATOM 59 C VAL A 4 -5.248 2.768 4.506 1.00 0.00 C ATOM 60 O VAL A 4 -4.646 1.726 4.248 1.00 0.00 O ATOM 61 CB VAL A 4 -7.701 2.263 4.630 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.000 3.160 3.439 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.483 0.825 4.184 1.00 0.00 C ATOM 0 H VAL A 4 -7.592 4.540 5.698 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.334 2.123 6.265 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.564 2.285 5.295 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.868 2.776 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.208 4.171 3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.139 3.177 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.359 0.477 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.607 0.773 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.327 0.193 5.058 1.00 0.00 H new ATOM 73 N PHE A 5 -4.882 3.969 4.061 1.00 0.00 N ATOM 74 CA PHE A 5 -3.725 4.195 3.216 1.00 0.00 C ATOM 75 C PHE A 5 -2.538 3.362 3.669 1.00 0.00 C ATOM 76 O PHE A 5 -1.708 2.947 2.863 1.00 0.00 O ATOM 77 CB PHE A 5 -3.366 5.679 3.268 1.00 0.00 C ATOM 78 CG PHE A 5 -2.453 6.123 2.162 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.758 5.844 0.840 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.289 6.820 2.445 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.919 6.251 -0.180 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.446 7.230 1.429 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.762 6.945 0.115 1.00 0.00 C ATOM 0 H PHE A 5 -5.394 4.822 4.285 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.969 3.897 2.196 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.283 6.266 3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.892 5.895 4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.662 5.302 0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.038 7.045 3.471 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.168 6.027 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.458 7.772 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.105 7.264 -0.681 1.00 0.00 H new ATOM 93 N LYS A 6 -2.474 3.122 4.965 1.00 0.00 N ATOM 94 CA LYS A 6 -1.398 2.332 5.544 1.00 0.00 C ATOM 95 C LYS A 6 -1.432 0.918 4.989 1.00 0.00 C ATOM 96 O LYS A 6 -0.421 0.406 4.507 1.00 0.00 O ATOM 97 CB LYS A 6 -1.508 2.305 7.070 1.00 0.00 C ATOM 98 CG LYS A 6 -0.167 2.168 7.774 1.00 0.00 C ATOM 99 CD LYS A 6 -0.149 0.976 8.719 1.00 0.00 C ATOM 100 CE LYS A 6 -0.375 1.403 10.160 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.557 2.298 10.294 1.00 0.00 N ATOM 0 H LYS A 6 -3.157 3.464 5.642 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.448 2.794 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.994 3.220 7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.150 1.475 7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.624 2.057 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.046 3.079 8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.921 0.265 8.424 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.808 0.460 8.637 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.516 0.520 10.783 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.513 1.916 10.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.873 2.309 11.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.297 3.262 10.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.327 1.949 9.689 1.00 0.00 H new ATOM 115 N ARG A 7 -2.606 0.296 5.035 1.00 0.00 N ATOM 116 CA ARG A 7 -2.761 -1.050 4.507 1.00 0.00 C ATOM 117 C ARG A 7 -2.504 -1.038 3.009 1.00 0.00 C ATOM 118 O ARG A 7 -1.890 -1.954 2.462 1.00 0.00 O ATOM 119 CB ARG A 7 -4.161 -1.590 4.798 1.00 0.00 C ATOM 120 CG ARG A 7 -4.227 -2.486 6.025 1.00 0.00 C ATOM 121 CD ARG A 7 -3.685 -1.782 7.259 1.00 0.00 C ATOM 122 NE ARG A 7 -4.277 -2.302 8.489 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.488 -1.965 8.929 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.236 -1.110 8.243 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.951 -2.485 10.057 1.00 0.00 N ATOM 0 H ARG A 7 -3.455 0.700 5.429 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.039 -1.705 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.843 -0.751 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.513 -2.149 3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.259 -2.788 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.655 -3.396 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.602 -1.902 7.299 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.885 -0.713 7.184 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.731 -2.962 9.043 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.884 -0.708 7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.163 -0.855 8.584 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.380 -3.143 10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.878 -2.227 10.394 1.00 0.00 H new ATOM 139 N LEU A 8 -2.963 0.024 2.354 1.00 0.00 N ATOM 140 CA LEU A 8 -2.764 0.177 0.924 1.00 0.00 C ATOM 141 C LEU A 8 -1.283 0.357 0.635 1.00 0.00 C ATOM 142 O LEU A 8 -0.746 -0.226 -0.307 1.00 0.00 O ATOM 143 CB LEU A 8 -3.556 1.375 0.394 1.00 0.00 C ATOM 144 CG LEU A 8 -4.965 1.050 -0.105 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.795 2.319 -0.222 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.901 0.327 -1.442 1.00 0.00 C ATOM 0 H LEU A 8 -3.475 0.789 2.794 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.125 -0.719 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.630 2.121 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.994 1.830 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.445 0.392 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.794 2.069 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.867 2.798 0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.319 3.001 -0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.912 0.103 -1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.403 0.961 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.343 -0.602 -1.327 1.00 0.00 H new ATOM 158 N GLU A 9 -0.619 1.156 1.468 1.00 0.00 N ATOM 159 CA GLU A 9 0.806 1.393 1.311 1.00 0.00 C ATOM 160 C GLU A 9 1.576 0.089 1.489 1.00 0.00 C ATOM 161 O GLU A 9 2.660 -0.084 0.931 1.00 0.00 O ATOM 162 CB GLU A 9 1.293 2.434 2.321 1.00 0.00 C ATOM 163 CG GLU A 9 2.582 3.125 1.909 1.00 0.00 C ATOM 164 CD GLU A 9 3.188 3.946 3.030 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.704 3.345 3.995 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.145 5.192 2.943 1.00 0.00 O ATOM 0 H GLU A 9 -1.047 1.646 2.254 1.00 0.00 H new ATOM 0 HA GLU A 9 0.985 1.777 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.516 3.186 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.443 1.950 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.303 2.376 1.582 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.386 3.773 1.055 1.00 0.00 H new ATOM 173 N LYS A 10 1.004 -0.833 2.263 1.00 0.00 N ATOM 174 CA LYS A 10 1.637 -2.123 2.498 1.00 0.00 C ATOM 175 C LYS A 10 1.608 -2.966 1.229 1.00 0.00 C ATOM 176 O LYS A 10 2.594 -3.614 0.878 1.00 0.00 O ATOM 177 CB LYS A 10 0.934 -2.864 3.637 1.00 0.00 C ATOM 178 CG LYS A 10 1.873 -3.711 4.482 1.00 0.00 C ATOM 179 CD LYS A 10 1.814 -5.177 4.083 1.00 0.00 C ATOM 180 CE LYS A 10 0.945 -5.980 5.037 1.00 0.00 C ATOM 181 NZ LYS A 10 1.741 -6.580 6.143 1.00 0.00 N ATOM 0 H LYS A 10 0.108 -0.708 2.734 1.00 0.00 H new ATOM 0 HA LYS A 10 2.675 -1.951 2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.436 -2.138 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.158 -3.504 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.893 -3.344 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.609 -3.609 5.535 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.420 -5.264 3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.822 -5.592 4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.172 -5.334 5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.436 -6.771 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.111 -7.119 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.462 -7.216 5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.207 -5.824 6.685 1.00 0.00 H new ATOM 195 N SER A 11 0.469 -2.948 0.543 1.00 0.00 N ATOM 196 CA SER A 11 0.309 -3.705 -0.692 1.00 0.00 C ATOM 197 C SER A 11 1.145 -3.094 -1.813 1.00 0.00 C ATOM 198 O SER A 11 1.634 -3.803 -2.693 1.00 0.00 O ATOM 199 CB SER A 11 -1.164 -3.748 -1.103 1.00 0.00 C ATOM 200 OG SER A 11 -1.411 -4.815 -2.003 1.00 0.00 O ATOM 0 H SER A 11 -0.356 -2.417 0.822 1.00 0.00 H new ATOM 0 HA SER A 11 0.657 -4.722 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.789 -3.863 -0.217 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.443 -2.803 -1.569 1.00 0.00 H new ATOM 0 HG SER A 11 -2.359 -4.822 -2.249 1.00 0.00 H new ATOM 206 N PHE A 12 1.303 -1.774 -1.775 1.00 0.00 N ATOM 207 CA PHE A 12 2.079 -1.069 -2.789 1.00 0.00 C ATOM 208 C PHE A 12 3.527 -1.549 -2.799 1.00 0.00 C ATOM 209 O PHE A 12 4.188 -1.535 -3.838 1.00 0.00 O ATOM 210 CB PHE A 12 2.031 0.440 -2.541 1.00 0.00 C ATOM 211 CG PHE A 12 2.081 1.257 -3.800 1.00 0.00 C ATOM 212 CD1 PHE A 12 0.916 1.599 -4.467 1.00 0.00 C ATOM 213 CD2 PHE A 12 3.294 1.683 -4.317 1.00 0.00 C ATOM 214 CE1 PHE A 12 0.959 2.351 -5.626 1.00 0.00 C ATOM 215 CE2 PHE A 12 3.344 2.436 -5.475 1.00 0.00 C ATOM 216 CZ PHE A 12 2.175 2.770 -6.130 1.00 0.00 C ATOM 0 H PHE A 12 0.905 -1.172 -1.054 1.00 0.00 H new ATOM 0 HA PHE A 12 1.638 -1.284 -3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.118 0.682 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.867 0.722 -1.901 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.037 1.274 -4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.211 1.424 -3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.043 2.611 -6.137 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.296 2.763 -5.867 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.211 3.358 -7.035 1.00 0.00 H new ATOM 226 N SER A 13 4.014 -1.973 -1.638 1.00 0.00 N ATOM 227 CA SER A 13 5.385 -2.458 -1.515 1.00 0.00 C ATOM 228 C SER A 13 5.632 -3.631 -2.458 1.00 0.00 C ATOM 229 O SER A 13 6.729 -3.789 -2.993 1.00 0.00 O ATOM 230 CB SER A 13 5.673 -2.878 -0.073 1.00 0.00 C ATOM 231 OG SER A 13 7.060 -3.085 0.131 1.00 0.00 O ATOM 0 H SER A 13 3.481 -1.991 -0.769 1.00 0.00 H new ATOM 0 HA SER A 13 6.058 -1.646 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.312 -2.110 0.612 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.128 -3.793 0.158 1.00 0.00 H new ATOM 0 HG SER A 13 7.218 -3.351 1.061 1.00 0.00 H new ATOM 237 N LYS A 14 4.605 -4.449 -2.658 1.00 0.00 N ATOM 238 CA LYS A 14 4.710 -5.606 -3.539 1.00 0.00 C ATOM 239 C LYS A 14 4.958 -5.168 -4.979 1.00 0.00 C ATOM 240 O LYS A 14 5.796 -5.739 -5.677 1.00 0.00 O ATOM 241 CB LYS A 14 3.436 -6.452 -3.459 1.00 0.00 C ATOM 242 CG LYS A 14 3.697 -7.916 -3.146 1.00 0.00 C ATOM 243 CD LYS A 14 3.779 -8.750 -4.415 1.00 0.00 C ATOM 244 CE LYS A 14 5.216 -8.902 -4.888 1.00 0.00 C ATOM 245 NZ LYS A 14 6.113 -9.376 -3.799 1.00 0.00 N ATOM 0 H LYS A 14 3.690 -4.332 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 14 5.556 -6.209 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.781 -6.036 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.903 -6.381 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.628 -8.009 -2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.902 -8.300 -2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.348 -9.735 -4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.184 -8.282 -5.199 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.252 -9.606 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.577 -7.945 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.788 -10.068 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.634 -8.568 -3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.545 -9.823 -3.051 1.00 0.00 H new ATOM 259 N ILE A 15 4.224 -4.150 -5.416 1.00 0.00 N ATOM 260 CA ILE A 15 4.362 -3.632 -6.770 1.00 0.00 C ATOM 261 C ILE A 15 5.663 -2.850 -6.933 1.00 0.00 C ATOM 262 O ILE A 15 6.196 -2.738 -8.037 1.00 0.00 O ATOM 263 CB ILE A 15 3.178 -2.720 -7.140 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.852 -3.410 -6.801 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.237 -2.341 -8.613 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.423 -4.451 -7.815 1.00 0.00 C ATOM 0 H ILE A 15 3.526 -3.667 -4.850 1.00 0.00 H new ATOM 0 HA ILE A 15 4.375 -4.492 -7.439 1.00 0.00 H new ATOM 0 HB ILE A 15 3.244 -1.803 -6.555 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.940 -3.884 -5.824 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.071 -2.654 -6.719 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.393 -1.696 -8.857 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.168 -1.812 -8.815 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.193 -3.243 -9.223 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.477 -4.893 -7.504 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.300 -3.980 -8.790 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.183 -5.230 -7.881 1.00 0.00 H new ATOM 278 N GLN A 16 6.168 -2.309 -5.827 1.00 0.00 N ATOM 279 CA GLN A 16 7.406 -1.537 -5.850 1.00 0.00 C ATOM 280 C GLN A 16 8.551 -2.355 -6.439 1.00 0.00 C ATOM 281 O GLN A 16 9.385 -1.832 -7.179 1.00 0.00 O ATOM 282 CB GLN A 16 7.769 -1.076 -4.437 1.00 0.00 C ATOM 283 CG GLN A 16 9.033 -0.233 -4.376 1.00 0.00 C ATOM 284 CD GLN A 16 9.905 -0.575 -3.184 1.00 0.00 C ATOM 285 OE1 GLN A 16 9.758 -1.635 -2.577 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.819 0.326 -2.842 1.00 0.00 N ATOM 0 H GLN A 16 5.739 -2.391 -4.905 1.00 0.00 H new ATOM 0 HA GLN A 16 7.247 -0.664 -6.482 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.939 -0.501 -4.027 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.895 -1.951 -3.800 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.605 -0.376 -5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.760 0.821 -4.331 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.906 1.192 -3.374 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.434 0.152 -2.047 1.00 0.00 H new ATOM 295 N ASN A 17 8.586 -3.641 -6.107 1.00 0.00 N ATOM 296 CA ASN A 17 9.628 -4.531 -6.605 1.00 0.00 C ATOM 297 C ASN A 17 9.486 -4.746 -8.108 1.00 0.00 C ATOM 298 O ASN A 17 10.475 -4.942 -8.814 1.00 0.00 O ATOM 299 CB ASN A 17 9.570 -5.875 -5.876 1.00 0.00 C ATOM 300 CG ASN A 17 10.495 -5.922 -4.676 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.207 -6.903 -4.463 1.00 0.00 O ATOM 302 ND2 ASN A 17 10.488 -4.857 -3.882 1.00 0.00 N ATOM 0 H ASN A 17 7.905 -4.090 -5.495 1.00 0.00 H new ATOM 0 HA ASN A 17 10.594 -4.064 -6.414 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.547 -6.065 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.837 -6.673 -6.569 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.089 -4.831 -3.058 1.00 0.00 H new ATOM 0 HD22 ASN A 17 9.882 -4.065 -4.096 1.00 0.00 H new ATOM 309 N ASP A 18 8.248 -4.708 -8.591 1.00 0.00 N ATOM 310 CA ASP A 18 7.975 -4.898 -10.011 1.00 0.00 C ATOM 311 C ASP A 18 7.960 -3.561 -10.745 1.00 0.00 C ATOM 312 O ASP A 18 7.036 -2.764 -10.584 1.00 0.00 O ATOM 313 CB ASP A 18 6.638 -5.615 -10.203 1.00 0.00 C ATOM 314 CG ASP A 18 6.799 -7.118 -10.326 1.00 0.00 C ATOM 315 OD1 ASP A 18 7.723 -7.669 -9.692 1.00 0.00 O ATOM 316 OD2 ASP A 18 6.003 -7.742 -11.058 1.00 0.00 O ATOM 0 H ASP A 18 7.418 -4.547 -8.020 1.00 0.00 H new ATOM 0 HA ASP A 18 8.771 -5.513 -10.430 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.984 -5.390 -9.360 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.148 -5.231 -11.098 1.00 0.00 H new ATOM 321 N LYS A 19 8.990 -3.323 -11.551 1.00 0.00 N ATOM 322 CA LYS A 19 9.094 -2.082 -12.310 1.00 0.00 C ATOM 323 C LYS A 19 8.453 -2.230 -13.686 1.00 0.00 C ATOM 324 O LYS A 19 7.851 -1.291 -14.207 1.00 0.00 O ATOM 325 CB LYS A 19 10.561 -1.674 -12.459 1.00 0.00 C ATOM 326 CG LYS A 19 11.222 -1.288 -11.146 1.00 0.00 C ATOM 327 CD LYS A 19 12.717 -1.558 -11.175 1.00 0.00 C ATOM 328 CE LYS A 19 13.433 -0.630 -12.143 1.00 0.00 C ATOM 329 NZ LYS A 19 14.523 -1.328 -12.879 1.00 0.00 N ATOM 0 H LYS A 19 9.763 -3.972 -11.695 1.00 0.00 H new ATOM 0 HA LYS A 19 8.561 -1.304 -11.763 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.115 -2.499 -12.906 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.627 -0.834 -13.150 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.046 -0.231 -10.946 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.766 -1.848 -10.329 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.130 -1.430 -10.174 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.895 -2.594 -11.464 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.715 -0.225 -12.856 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.849 0.215 -11.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.986 -0.661 -13.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.222 -1.692 -12.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.123 -2.119 -13.423 1.00 0.00 H new HETATM 343 N NH2 A 20 8.584 -3.414 -14.273 1.00 0.00 N TER 346 NH2 A 20