USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 1 ARG N :NH3+ -141:sc= 0.0544 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.022) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.44! C(o=-3.4!,f=-2.3!) USER MOD Single : A 9 ASN : amide:sc= -0.912 X(o=-0.91,f=-1.2) USER MOD Single : A 12 MET CE :methyl -151:sc= -4! (180deg=-6.14!) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -2.38 (180deg=-3.66!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.0681) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.048 15.882 -3.107 1.00 0.00 N ATOM 2 CA ARG A 1 3.576 14.894 -4.121 1.00 0.00 C ATOM 3 C ARG A 1 3.002 13.661 -3.435 1.00 0.00 C ATOM 4 O ARG A 1 2.777 13.649 -2.240 1.00 0.00 O ATOM 5 CB ARG A 1 4.817 14.534 -4.940 1.00 0.00 C ATOM 6 CG ARG A 1 4.402 14.196 -6.372 1.00 0.00 C ATOM 7 CD ARG A 1 5.520 14.599 -7.326 1.00 0.00 C ATOM 8 NE ARG A 1 6.525 13.502 -7.234 1.00 0.00 N ATOM 9 CZ ARG A 1 7.703 13.651 -7.774 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.403 14.726 -7.530 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.183 12.725 -8.558 1.00 0.00 N ATOM 0 H1 ARG A 1 3.816 16.844 -3.426 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.580 15.696 -2.197 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.078 15.795 -2.990 1.00 0.00 H new ATOM 0 HA ARG A 1 2.783 15.299 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.520 15.367 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.330 13.685 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.198 13.129 -6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.481 14.720 -6.630 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.148 14.708 -8.345 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.955 15.557 -7.041 1.00 0.00 H new ATOM 0 HE ARG A 1 6.292 12.635 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.029 15.450 -6.917 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.324 14.842 -7.953 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.637 11.885 -8.749 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.104 12.841 -8.980 1.00 0.00 H new ATOM 27 N GLN A 2 2.725 12.641 -4.193 1.00 0.00 N ATOM 28 CA GLN A 2 2.121 11.423 -3.612 1.00 0.00 C ATOM 29 C GLN A 2 2.939 10.181 -3.945 1.00 0.00 C ATOM 30 O GLN A 2 4.126 10.239 -4.194 1.00 0.00 O ATOM 31 CB GLN A 2 0.756 11.362 -4.286 1.00 0.00 C ATOM 32 CG GLN A 2 -0.010 12.648 -3.991 1.00 0.00 C ATOM 33 CD GLN A 2 -0.513 12.610 -2.554 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.250 13.507 -1.777 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.232 11.597 -2.168 1.00 0.00 N ATOM 0 H GLN A 2 2.894 12.602 -5.198 1.00 0.00 H new ATOM 0 HA GLN A 2 2.070 11.455 -2.524 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.874 11.234 -5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.196 10.500 -3.922 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.636 13.513 -4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.848 12.753 -4.680 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.450 10.847 -2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.578 11.553 -1.209 1.00 0.00 H new ATOM 44 N ILE A 3 2.291 9.058 -3.912 1.00 0.00 N ATOM 45 CA ILE A 3 2.946 7.757 -4.179 1.00 0.00 C ATOM 46 C ILE A 3 3.908 7.400 -3.030 1.00 0.00 C ATOM 47 O ILE A 3 4.958 6.824 -3.230 1.00 0.00 O ATOM 48 CB ILE A 3 3.667 7.848 -5.532 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.660 7.567 -6.651 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.764 6.778 -5.614 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.366 8.338 -6.401 1.00 0.00 C ATOM 0 H ILE A 3 1.295 8.987 -3.703 1.00 0.00 H new ATOM 0 HA ILE A 3 2.208 6.957 -4.230 1.00 0.00 H new ATOM 0 HB ILE A 3 4.103 8.842 -5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.084 7.856 -7.613 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.451 6.498 -6.703 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.271 6.849 -6.577 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.485 6.934 -4.812 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.316 5.789 -5.512 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.658 8.130 -7.203 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.936 8.028 -5.448 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.579 9.407 -6.373 1.00 0.00 H new ATOM 63 N LYS A 4 3.532 7.686 -1.815 1.00 0.00 N ATOM 64 CA LYS A 4 4.415 7.295 -0.673 1.00 0.00 C ATOM 65 C LYS A 4 3.656 6.278 0.160 1.00 0.00 C ATOM 66 O LYS A 4 4.158 5.231 0.518 1.00 0.00 O ATOM 67 CB LYS A 4 4.714 8.547 0.167 1.00 0.00 C ATOM 68 CG LYS A 4 3.937 9.743 -0.348 1.00 0.00 C ATOM 69 CD LYS A 4 4.672 10.292 -1.558 1.00 0.00 C ATOM 70 CE LYS A 4 5.925 11.003 -1.069 1.00 0.00 C ATOM 71 NZ LYS A 4 6.784 11.162 -2.275 1.00 0.00 N ATOM 0 H LYS A 4 2.668 8.165 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 4 5.356 6.869 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.454 8.361 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.782 8.762 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.922 9.451 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.854 10.506 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.935 9.485 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.034 10.982 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.682 11.970 -0.629 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.432 10.421 -0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.666 11.645 -2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.007 10.225 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.280 11.726 -2.988 1.00 0.00 H new ATOM 85 N ILE A 5 2.429 6.593 0.441 1.00 0.00 N ATOM 86 CA ILE A 5 1.568 5.683 1.224 1.00 0.00 C ATOM 87 C ILE A 5 0.313 5.338 0.415 1.00 0.00 C ATOM 88 O ILE A 5 -0.434 4.449 0.755 1.00 0.00 O ATOM 89 CB ILE A 5 1.211 6.474 2.481 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.496 7.774 2.094 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.487 6.805 3.259 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.937 7.457 1.662 1.00 0.00 C ATOM 0 H ILE A 5 1.979 7.462 0.153 1.00 0.00 H new ATOM 0 HA ILE A 5 2.056 4.739 1.468 1.00 0.00 H new ATOM 0 HB ILE A 5 0.550 5.873 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.489 8.463 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.031 8.269 1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.230 7.369 4.156 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.990 5.881 3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.151 7.401 2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.447 8.380 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.918 6.783 0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.469 6.981 2.486 1.00 0.00 H new ATOM 104 N TRP A 6 0.088 6.056 -0.650 1.00 0.00 N ATOM 105 CA TRP A 6 -1.085 5.841 -1.521 1.00 0.00 C ATOM 106 C TRP A 6 -1.389 4.359 -1.736 1.00 0.00 C ATOM 107 O TRP A 6 -2.000 3.714 -0.911 1.00 0.00 O ATOM 108 CB TRP A 6 -0.639 6.516 -2.826 1.00 0.00 C ATOM 109 CG TRP A 6 0.622 5.869 -3.353 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.783 5.638 -2.677 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.834 5.344 -4.683 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.689 5.048 -3.541 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.141 4.836 -4.787 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.008 5.281 -5.788 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.611 4.282 -5.970 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.462 4.716 -6.992 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.771 4.218 -7.080 1.00 0.00 C ATOM 0 H TRP A 6 0.699 6.812 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.008 6.242 -1.103 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.432 6.441 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.465 7.578 -2.652 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.966 5.876 -1.639 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.645 4.800 -3.286 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.998 5.670 -5.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.621 3.903 -6.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.195 4.665 -7.848 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.126 3.787 -8.004 1.00 0.00 H new ATOM 128 N PHE A 7 -0.963 3.817 -2.836 1.00 0.00 N ATOM 129 CA PHE A 7 -1.202 2.397 -3.114 1.00 0.00 C ATOM 130 C PHE A 7 -0.632 1.553 -1.972 1.00 0.00 C ATOM 131 O PHE A 7 -0.913 0.387 -1.860 1.00 0.00 O ATOM 132 CB PHE A 7 -0.520 2.173 -4.467 1.00 0.00 C ATOM 133 CG PHE A 7 0.979 2.040 -4.356 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.672 2.529 -3.246 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.675 1.428 -5.401 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.058 2.403 -3.188 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.061 1.301 -5.341 1.00 0.00 C ATOM 138 CZ PHE A 7 3.755 1.789 -4.234 1.00 0.00 C ATOM 0 H PHE A 7 -0.450 4.315 -3.563 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.251 2.108 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.926 1.273 -4.928 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.757 3.005 -5.130 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.136 3.002 -2.437 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.137 1.052 -6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.597 2.781 -2.332 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.597 0.826 -6.150 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.830 1.693 -4.184 1.00 0.00 H new ATOM 148 N GLN A 8 0.116 2.168 -1.083 1.00 0.00 N ATOM 149 CA GLN A 8 0.629 1.439 0.087 1.00 0.00 C ATOM 150 C GLN A 8 -0.577 1.208 0.979 1.00 0.00 C ATOM 151 O GLN A 8 -0.731 0.180 1.605 1.00 0.00 O ATOM 152 CB GLN A 8 1.641 2.385 0.727 1.00 0.00 C ATOM 153 CG GLN A 8 1.396 2.473 2.227 1.00 0.00 C ATOM 154 CD GLN A 8 1.682 1.125 2.890 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.768 0.593 2.777 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.737 0.548 3.583 1.00 0.00 N ATOM 0 H GLN A 8 0.386 3.150 -1.132 1.00 0.00 H new ATOM 0 HA GLN A 8 1.106 0.482 -0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.654 2.030 0.536 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.560 3.375 0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.033 3.243 2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.364 2.768 2.417 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.174 0.997 3.676 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.910 -0.352 4.031 1.00 0.00 H new ATOM 165 N ASN A 9 -1.463 2.172 0.993 1.00 0.00 N ATOM 166 CA ASN A 9 -2.703 2.024 1.800 1.00 0.00 C ATOM 167 C ASN A 9 -3.629 1.055 1.087 1.00 0.00 C ATOM 168 O ASN A 9 -4.451 0.395 1.683 1.00 0.00 O ATOM 169 CB ASN A 9 -3.310 3.415 1.880 1.00 0.00 C ATOM 170 CG ASN A 9 -2.709 4.181 3.055 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.389 4.481 4.017 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.454 4.507 3.015 1.00 0.00 N ATOM 0 H ASN A 9 -1.378 3.050 0.481 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.520 1.632 2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.126 3.955 0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.391 3.343 1.998 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.034 5.017 3.792 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.887 4.253 2.206 1.00 0.00 H new ATOM 179 N ARG A 10 -3.448 0.932 -0.182 1.00 0.00 N ATOM 180 CA ARG A 10 -4.229 -0.043 -0.974 1.00 0.00 C ATOM 181 C ARG A 10 -3.403 -1.330 -0.976 1.00 0.00 C ATOM 182 O ARG A 10 -3.875 -2.410 -1.268 1.00 0.00 O ATOM 183 CB ARG A 10 -4.330 0.620 -2.348 1.00 0.00 C ATOM 184 CG ARG A 10 -3.355 -0.015 -3.346 1.00 0.00 C ATOM 185 CD ARG A 10 -3.495 0.681 -4.700 1.00 0.00 C ATOM 186 NE ARG A 10 -4.749 0.131 -5.287 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.963 0.223 -6.572 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.153 -0.363 -7.410 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.986 0.900 -7.017 1.00 0.00 N ATOM 0 H ARG A 10 -2.776 1.478 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.226 -0.293 -0.611 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.349 0.529 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.118 1.685 -2.257 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.332 0.076 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.563 -1.080 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.555 1.763 -4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.637 0.476 -5.340 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.440 -0.317 -4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.354 -0.892 -7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.319 -0.292 -8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.619 1.358 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.153 0.972 -8.021 1.00 0.00 H new ATOM 203 N ARG A 11 -2.160 -1.182 -0.598 1.00 0.00 N ATOM 204 CA ARG A 11 -1.229 -2.326 -0.497 1.00 0.00 C ATOM 205 C ARG A 11 -1.464 -3.001 0.829 1.00 0.00 C ATOM 206 O ARG A 11 -1.553 -4.206 0.922 1.00 0.00 O ATOM 207 CB ARG A 11 0.163 -1.690 -0.500 1.00 0.00 C ATOM 208 CG ARG A 11 1.110 -2.509 -1.368 1.00 0.00 C ATOM 209 CD ARG A 11 2.549 -2.159 -1.008 1.00 0.00 C ATOM 210 NE ARG A 11 2.720 -0.759 -1.480 1.00 0.00 N ATOM 211 CZ ARG A 11 3.893 -0.189 -1.417 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.287 0.375 -0.309 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.676 -0.194 -2.461 1.00 0.00 N ATOM 0 H ARG A 11 -1.747 -0.283 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.351 -3.057 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.104 -0.669 -0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.548 -1.633 0.518 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.933 -3.574 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.926 -2.303 -2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.721 -2.240 0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.255 -2.831 -1.495 1.00 0.00 H new ATOM 0 HE ARG A 11 1.922 -0.245 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.679 0.371 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.204 0.820 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.371 -0.643 -3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.593 0.251 -2.413 1.00 0.00 H new ATOM 227 N MET A 12 -1.583 -2.217 1.862 1.00 0.00 N ATOM 228 CA MET A 12 -1.836 -2.794 3.196 1.00 0.00 C ATOM 229 C MET A 12 -3.043 -3.729 3.092 1.00 0.00 C ATOM 230 O MET A 12 -3.172 -4.706 3.803 1.00 0.00 O ATOM 231 CB MET A 12 -2.107 -1.596 4.094 1.00 0.00 C ATOM 232 CG MET A 12 -3.461 -1.015 3.757 1.00 0.00 C ATOM 233 SD MET A 12 -3.725 0.492 4.730 1.00 0.00 S ATOM 234 CE MET A 12 -5.505 0.662 4.452 1.00 0.00 C ATOM 0 H MET A 12 -1.515 -1.200 1.833 1.00 0.00 H new ATOM 0 HA MET A 12 -1.010 -3.384 3.593 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.078 -1.898 5.141 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.331 -0.842 3.958 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.518 -0.789 2.692 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.245 -1.742 3.971 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.781 1.715 4.498 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.760 0.262 3.470 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.047 0.111 5.220 1.00 0.00 H new ATOM 244 N LYS A 13 -3.905 -3.421 2.165 1.00 0.00 N ATOM 245 CA LYS A 13 -5.119 -4.254 1.912 1.00 0.00 C ATOM 246 C LYS A 13 -4.741 -5.468 1.068 1.00 0.00 C ATOM 247 O LYS A 13 -5.387 -5.773 0.085 1.00 0.00 O ATOM 248 CB LYS A 13 -6.035 -3.341 1.107 1.00 0.00 C ATOM 249 CG LYS A 13 -6.166 -2.022 1.841 1.00 0.00 C ATOM 250 CD LYS A 13 -6.590 -2.280 3.295 1.00 0.00 C ATOM 251 CE LYS A 13 -7.991 -2.879 3.321 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.798 -4.350 3.461 1.00 0.00 N ATOM 0 H LYS A 13 -3.819 -2.607 1.556 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.581 -4.618 2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.627 -3.180 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.014 -3.803 0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.217 -1.486 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.902 -1.389 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.885 -2.958 3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.571 -1.348 3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.572 -2.480 4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.536 -2.641 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.662 -4.778 3.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.597 -4.764 2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.000 -4.536 4.101 1.00 0.00 H new ATOM 266 N TRP A 14 -3.664 -6.127 1.398 1.00 0.00 N ATOM 267 CA TRP A 14 -3.219 -7.260 0.569 1.00 0.00 C ATOM 268 C TRP A 14 -3.346 -8.612 1.263 1.00 0.00 C ATOM 269 O TRP A 14 -4.058 -8.784 2.231 1.00 0.00 O ATOM 270 CB TRP A 14 -1.757 -6.946 0.330 1.00 0.00 C ATOM 271 CG TRP A 14 -1.574 -6.586 -1.065 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.944 -5.451 -1.645 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.981 -7.402 -2.045 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.574 -5.514 -2.988 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.967 -6.733 -3.273 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.454 -8.664 -1.942 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.419 -7.338 -4.405 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.093 -9.292 -3.049 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.117 -8.633 -4.293 1.00 0.00 C ATOM 0 H TRP A 14 -3.079 -5.923 2.208 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.826 -7.354 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.437 -6.128 0.975 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.140 -7.809 0.580 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.444 -4.624 -1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.727 -4.769 -3.668 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.466 -9.173 -0.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.407 -6.820 -5.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.501 -10.288 -2.958 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.545 -9.120 -5.157 1.00 0.00 H new ATOM 290 N LYS A 15 -2.639 -9.570 0.730 1.00 0.00 N ATOM 291 CA LYS A 15 -2.660 -10.949 1.280 1.00 0.00 C ATOM 292 C LYS A 15 -1.231 -11.382 1.642 1.00 0.00 C ATOM 293 O LYS A 15 -1.011 -12.468 2.142 1.00 0.00 O ATOM 294 CB LYS A 15 -3.218 -11.848 0.158 1.00 0.00 C ATOM 295 CG LYS A 15 -3.080 -11.178 -1.218 1.00 0.00 C ATOM 296 CD LYS A 15 -4.101 -10.039 -1.353 1.00 0.00 C ATOM 297 CE LYS A 15 -5.156 -10.414 -2.393 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.664 -9.829 -3.671 1.00 0.00 N ATOM 0 H LYS A 15 -2.035 -9.449 -0.083 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.269 -11.016 2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.688 -12.800 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.268 -12.068 0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.070 -10.788 -1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.237 -11.913 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.577 -9.848 -0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.597 -9.119 -1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.266 -11.496 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.133 -10.012 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.337 -10.045 -4.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.575 -8.798 -3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.735 -10.235 -3.904 1.00 0.00 H new ATOM 312 N LYS A 16 -0.256 -10.539 1.382 1.00 0.00 N ATOM 313 CA LYS A 16 1.161 -10.894 1.696 1.00 0.00 C ATOM 314 C LYS A 16 1.283 -11.430 3.128 1.00 0.00 C ATOM 315 O LYS A 16 1.757 -12.542 3.285 1.00 0.00 O ATOM 316 CB LYS A 16 1.941 -9.584 1.549 1.00 0.00 C ATOM 317 CG LYS A 16 2.794 -9.632 0.276 1.00 0.00 C ATOM 318 CD LYS A 16 2.266 -8.619 -0.745 1.00 0.00 C ATOM 319 CE LYS A 16 3.270 -7.475 -0.902 1.00 0.00 C ATOM 320 NZ LYS A 16 4.363 -8.036 -1.744 1.00 0.00 N ATOM 321 OXT LYS A 16 0.899 -10.717 4.041 1.00 0.00 O ATOM 0 H LYS A 16 -0.385 -9.618 0.964 1.00 0.00 H new ATOM 0 HA LYS A 16 1.539 -11.675 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.251 -8.741 1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.578 -9.429 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.834 -9.411 0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.772 -10.635 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.103 -9.107 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.302 -8.228 -0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.810 -6.609 -1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.647 -7.145 0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.275 -7.906 -1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.195 -9.051 -1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.383 -7.544 -2.660 1.00 0.00 H new TER 335 LYS A 16