USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 195 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.02 X(o=-1,f=-1.2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.507 -9.776 -7.794 1.00 0.00 N ATOM 2 CA ALA A 1 10.217 -8.706 -6.805 1.00 0.00 C ATOM 3 C ALA A 1 9.845 -9.298 -5.450 1.00 0.00 C ATOM 4 O ALA A 1 8.724 -9.767 -5.253 1.00 0.00 O ATOM 5 CB ALA A 1 9.099 -7.808 -7.312 1.00 0.00 C ATOM 0 H1 ALA A 1 10.757 -9.346 -8.707 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.301 -10.356 -7.455 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.666 -10.376 -7.913 1.00 0.00 H new ATOM 0 HA ALA A 1 11.120 -8.109 -6.678 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.897 -7.029 -6.577 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.399 -7.350 -8.254 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.198 -8.401 -7.468 1.00 0.00 H new ATOM 13 N LYS A 2 10.793 -9.274 -4.518 1.00 0.00 N ATOM 14 CA LYS A 2 10.563 -9.809 -3.181 1.00 0.00 C ATOM 15 C LYS A 2 10.223 -8.699 -2.186 1.00 0.00 C ATOM 16 O LYS A 2 9.926 -8.970 -1.023 1.00 0.00 O ATOM 17 CB LYS A 2 11.795 -10.578 -2.700 1.00 0.00 C ATOM 18 CG LYS A 2 11.601 -11.255 -1.353 1.00 0.00 C ATOM 19 CD LYS A 2 12.412 -12.537 -1.253 1.00 0.00 C ATOM 20 CE LYS A 2 11.665 -13.717 -1.853 1.00 0.00 C ATOM 21 NZ LYS A 2 12.447 -14.980 -1.752 1.00 0.00 N ATOM 0 H LYS A 2 11.727 -8.890 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 2 9.712 -10.487 -3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.055 -11.332 -3.443 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.639 -9.891 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.896 -10.573 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.544 -11.479 -1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.364 -12.408 -1.768 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.641 -12.743 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.710 -13.840 -1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.442 -13.511 -2.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.903 -15.760 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.347 -14.872 -2.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.638 -15.191 -0.752 1.00 0.00 H new ATOM 35 N LYS A 3 10.265 -7.451 -2.647 1.00 0.00 N ATOM 36 CA LYS A 3 9.959 -6.311 -1.790 1.00 0.00 C ATOM 37 C LYS A 3 8.714 -5.592 -2.263 1.00 0.00 C ATOM 38 O LYS A 3 8.611 -4.369 -2.163 1.00 0.00 O ATOM 39 CB LYS A 3 11.142 -5.344 -1.735 1.00 0.00 C ATOM 40 CG LYS A 3 11.159 -4.473 -0.490 1.00 0.00 C ATOM 41 CD LYS A 3 12.554 -3.939 -0.202 1.00 0.00 C ATOM 42 CE LYS A 3 12.713 -2.504 -0.681 1.00 0.00 C ATOM 43 NZ LYS A 3 13.232 -1.614 0.395 1.00 0.00 N ATOM 0 H LYS A 3 10.507 -7.205 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 3 9.772 -6.690 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.069 -5.915 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.118 -4.703 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.469 -3.639 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.806 -5.051 0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.750 -3.990 0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.295 -4.571 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.393 -2.479 -1.533 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.751 -2.129 -1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.326 -0.645 0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.571 -1.618 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.162 -1.957 0.711 1.00 0.00 H new ATOM 57 N VAL A 4 7.738 -6.367 -2.715 1.00 0.00 N ATOM 58 CA VAL A 4 6.463 -5.802 -3.126 1.00 0.00 C ATOM 59 C VAL A 4 5.787 -5.223 -1.891 1.00 0.00 C ATOM 60 O VAL A 4 4.816 -4.472 -1.974 1.00 0.00 O ATOM 61 CB VAL A 4 5.545 -6.857 -3.773 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.303 -6.198 -4.355 1.00 0.00 C ATOM 63 CG2 VAL A 4 6.296 -7.635 -4.842 1.00 0.00 C ATOM 0 H VAL A 4 7.804 -7.381 -2.806 1.00 0.00 H new ATOM 0 HA VAL A 4 6.644 -5.032 -3.875 1.00 0.00 H new ATOM 0 HB VAL A 4 5.228 -7.559 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.666 -6.958 -4.808 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.754 -5.691 -3.561 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.597 -5.473 -5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.632 -8.375 -5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.645 -6.949 -5.614 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.151 -8.139 -4.392 1.00 0.00 H new ATOM 73 N PHE A 5 6.353 -5.587 -0.739 1.00 0.00 N ATOM 74 CA PHE A 5 5.896 -5.142 0.562 1.00 0.00 C ATOM 75 C PHE A 5 5.630 -3.646 0.580 1.00 0.00 C ATOM 76 O PHE A 5 4.794 -3.154 1.338 1.00 0.00 O ATOM 77 CB PHE A 5 6.963 -5.512 1.595 1.00 0.00 C ATOM 78 CG PHE A 5 6.536 -5.291 3.019 1.00 0.00 C ATOM 79 CD1 PHE A 5 6.719 -4.060 3.627 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.952 -6.315 3.747 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.327 -3.854 4.936 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.559 -6.115 5.057 1.00 0.00 C ATOM 83 CZ PHE A 5 5.747 -4.882 5.652 1.00 0.00 C ATOM 0 H PHE A 5 7.158 -6.212 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 5 4.952 -5.633 0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.232 -6.560 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.861 -4.926 1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.173 -3.252 3.072 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.802 -7.280 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.474 -2.889 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.106 -6.921 5.615 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.441 -4.723 6.675 1.00 0.00 H new ATOM 93 N LYS A 6 6.342 -2.938 -0.270 1.00 0.00 N ATOM 94 CA LYS A 6 6.192 -1.494 -0.381 1.00 0.00 C ATOM 95 C LYS A 6 4.818 -1.155 -0.936 1.00 0.00 C ATOM 96 O LYS A 6 4.176 -0.201 -0.496 1.00 0.00 O ATOM 97 CB LYS A 6 7.285 -0.908 -1.277 1.00 0.00 C ATOM 98 CG LYS A 6 7.704 0.501 -0.885 1.00 0.00 C ATOM 99 CD LYS A 6 9.211 0.680 -0.975 1.00 0.00 C ATOM 100 CE LYS A 6 9.595 2.151 -1.024 1.00 0.00 C ATOM 101 NZ LYS A 6 10.836 2.427 -0.249 1.00 0.00 N ATOM 0 H LYS A 6 7.037 -3.338 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 6 6.290 -1.056 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.158 -1.560 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.932 -0.899 -2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.211 1.223 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.372 0.711 0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.687 0.207 -0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.586 0.175 -1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.740 2.454 -2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.778 2.753 -0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.064 3.440 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.690 2.162 0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.622 1.872 -0.643 1.00 0.00 H new ATOM 115 N ARG A 7 4.363 -1.955 -1.895 1.00 0.00 N ATOM 116 CA ARG A 7 3.054 -1.749 -2.494 1.00 0.00 C ATOM 117 C ARG A 7 1.971 -1.859 -1.428 1.00 0.00 C ATOM 118 O ARG A 7 0.959 -1.161 -1.480 1.00 0.00 O ATOM 119 CB ARG A 7 2.804 -2.773 -3.603 1.00 0.00 C ATOM 120 CG ARG A 7 2.493 -2.143 -4.952 1.00 0.00 C ATOM 121 CD ARG A 7 1.049 -2.386 -5.366 1.00 0.00 C ATOM 122 NE ARG A 7 0.950 -3.300 -6.502 1.00 0.00 N ATOM 123 CZ ARG A 7 1.136 -2.934 -7.768 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.437 -1.675 -8.065 1.00 0.00 N ATOM 125 NH2 ARG A 7 1.023 -3.828 -8.740 1.00 0.00 N ATOM 0 H ARG A 7 4.881 -2.749 -2.271 1.00 0.00 H new ATOM 0 HA ARG A 7 3.025 -0.751 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.682 -3.411 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.974 -3.417 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.683 -1.071 -4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.162 -2.553 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.494 -2.796 -4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.581 -1.436 -5.624 1.00 0.00 H new ATOM 0 HE ARG A 7 0.725 -4.277 -6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.527 -0.983 -7.321 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.578 -1.400 -9.037 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.793 -4.797 -8.518 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.166 -3.547 -9.710 1.00 0.00 H new ATOM 139 N LEU A 8 2.201 -2.737 -0.453 1.00 0.00 N ATOM 140 CA LEU A 8 1.251 -2.929 0.633 1.00 0.00 C ATOM 141 C LEU A 8 1.058 -1.629 1.400 1.00 0.00 C ATOM 142 O LEU A 8 -0.062 -1.271 1.763 1.00 0.00 O ATOM 143 CB LEU A 8 1.734 -4.032 1.578 1.00 0.00 C ATOM 144 CG LEU A 8 0.629 -4.909 2.170 1.00 0.00 C ATOM 145 CD1 LEU A 8 -0.062 -5.708 1.076 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.199 -5.837 3.233 1.00 0.00 C ATOM 0 H LEU A 8 3.034 -3.323 -0.396 1.00 0.00 H new ATOM 0 HA LEU A 8 0.295 -3.231 0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.434 -4.671 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.288 -3.571 2.396 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.111 -4.261 2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.845 -6.326 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.504 -5.025 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.667 -6.347 0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.400 -6.454 3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.959 -6.478 2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.647 -5.245 4.031 1.00 0.00 H new ATOM 158 N GLU A 9 2.156 -0.914 1.629 1.00 0.00 N ATOM 159 CA GLU A 9 2.095 0.356 2.336 1.00 0.00 C ATOM 160 C GLU A 9 1.377 1.391 1.482 1.00 0.00 C ATOM 161 O GLU A 9 0.703 2.281 1.999 1.00 0.00 O ATOM 162 CB GLU A 9 3.501 0.844 2.690 1.00 0.00 C ATOM 163 CG GLU A 9 4.360 -0.213 3.364 1.00 0.00 C ATOM 164 CD GLU A 9 5.614 0.367 3.988 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.369 1.057 3.272 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.841 0.131 5.193 1.00 0.00 O ATOM 0 H GLU A 9 3.092 -1.193 1.336 1.00 0.00 H new ATOM 0 HA GLU A 9 1.539 0.213 3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.000 1.180 1.781 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.421 1.709 3.348 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.774 -0.715 4.134 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.640 -0.970 2.631 1.00 0.00 H new ATOM 173 N LYS A 10 1.514 1.255 0.166 1.00 0.00 N ATOM 174 CA LYS A 10 0.864 2.165 -0.763 1.00 0.00 C ATOM 175 C LYS A 10 -0.640 1.934 -0.748 1.00 0.00 C ATOM 176 O LYS A 10 -1.426 2.870 -0.894 1.00 0.00 O ATOM 177 CB LYS A 10 1.413 1.972 -2.177 1.00 0.00 C ATOM 178 CG LYS A 10 2.923 2.127 -2.269 1.00 0.00 C ATOM 179 CD LYS A 10 3.332 2.860 -3.536 1.00 0.00 C ATOM 180 CE LYS A 10 4.542 3.751 -3.300 1.00 0.00 C ATOM 181 NZ LYS A 10 5.536 3.642 -4.404 1.00 0.00 N ATOM 0 H LYS A 10 2.069 0.523 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 10 1.070 3.189 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.135 0.980 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.941 2.694 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.287 2.672 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.393 1.144 -2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.559 2.136 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.498 3.464 -3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.217 4.787 -3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.015 3.478 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.345 4.264 -4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.866 2.658 -4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.092 3.927 -5.300 1.00 0.00 H new ATOM 195 N LEU A 11 -1.035 0.677 -0.557 1.00 0.00 N ATOM 196 CA LEU A 11 -2.446 0.324 -0.508 1.00 0.00 C ATOM 197 C LEU A 11 -3.102 0.952 0.715 1.00 0.00 C ATOM 198 O LEU A 11 -4.260 1.369 0.665 1.00 0.00 O ATOM 199 CB LEU A 11 -2.616 -1.198 -0.479 1.00 0.00 C ATOM 200 CG LEU A 11 -3.457 -1.776 -1.618 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.061 -3.218 -1.895 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.939 -1.683 -1.285 1.00 0.00 C ATOM 0 H LEU A 11 -0.397 -0.110 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.933 0.709 -1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.629 -1.659 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.074 -1.479 0.469 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.269 -1.190 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.670 -3.613 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.009 -3.259 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.220 -3.818 -0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.523 -2.099 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.143 -2.245 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.214 -0.639 -1.137 1.00 0.00 H new ATOM 214 N PHE A 12 -2.352 1.027 1.810 1.00 0.00 N ATOM 215 CA PHE A 12 -2.863 1.620 3.037 1.00 0.00 C ATOM 216 C PHE A 12 -3.118 3.107 2.834 1.00 0.00 C ATOM 217 O PHE A 12 -4.044 3.674 3.414 1.00 0.00 O ATOM 218 CB PHE A 12 -1.877 1.406 4.187 1.00 0.00 C ATOM 219 CG PHE A 12 -2.454 1.720 5.538 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.493 0.963 6.055 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.957 2.772 6.290 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.026 1.250 7.298 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.486 3.063 7.533 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.521 2.301 8.038 1.00 0.00 C ATOM 0 H PHE A 12 -1.393 0.686 1.871 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.804 1.132 3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.539 0.370 4.177 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.998 2.029 4.022 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.891 0.140 5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.147 3.371 5.901 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.836 0.653 7.690 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.090 3.886 8.109 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.935 2.527 9.010 1.00 0.00 H new ATOM 234 N SER A 13 -2.297 3.729 1.993 1.00 0.00 N ATOM 235 CA SER A 13 -2.443 5.147 1.699 1.00 0.00 C ATOM 236 C SER A 13 -3.754 5.399 0.966 1.00 0.00 C ATOM 237 O SER A 13 -4.375 6.451 1.124 1.00 0.00 O ATOM 238 CB SER A 13 -1.267 5.643 0.857 1.00 0.00 C ATOM 239 OG SER A 13 -0.035 5.161 1.365 1.00 0.00 O ATOM 0 H SER A 13 -1.526 3.273 1.505 1.00 0.00 H new ATOM 0 HA SER A 13 -2.453 5.696 2.640 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.391 5.315 -0.175 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.258 6.733 0.846 1.00 0.00 H new ATOM 0 HG SER A 13 0.700 5.491 0.808 1.00 0.00 H new ATOM 245 N LYS A 14 -4.176 4.421 0.169 1.00 0.00 N ATOM 246 CA LYS A 14 -5.419 4.534 -0.581 1.00 0.00 C ATOM 247 C LYS A 14 -6.610 4.577 0.368 1.00 0.00 C ATOM 248 O LYS A 14 -7.590 5.279 0.120 1.00 0.00 O ATOM 249 CB LYS A 14 -5.565 3.363 -1.555 1.00 0.00 C ATOM 250 CG LYS A 14 -6.168 3.757 -2.893 1.00 0.00 C ATOM 251 CD LYS A 14 -6.927 2.600 -3.524 1.00 0.00 C ATOM 252 CE LYS A 14 -8.120 3.089 -4.330 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.840 3.100 -5.793 1.00 0.00 N ATOM 0 H LYS A 14 -3.675 3.544 0.027 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.392 5.462 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.585 2.918 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.189 2.595 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.841 4.603 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.377 4.086 -3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.257 2.034 -4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.268 1.919 -2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.979 2.449 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.389 4.094 -4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.679 3.440 -6.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.037 3.731 -5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.608 2.137 -6.109 1.00 0.00 H new ATOM 267 N ILE A 15 -6.514 3.829 1.464 1.00 0.00 N ATOM 268 CA ILE A 15 -7.582 3.795 2.452 1.00 0.00 C ATOM 269 C ILE A 15 -7.713 5.147 3.141 1.00 0.00 C ATOM 270 O ILE A 15 -8.810 5.562 3.514 1.00 0.00 O ATOM 271 CB ILE A 15 -7.338 2.705 3.514 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.039 1.364 2.841 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.542 2.585 4.437 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.789 0.239 3.822 1.00 0.00 C ATOM 0 H ILE A 15 -5.711 3.242 1.687 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.505 3.562 1.922 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.473 2.990 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.876 1.095 2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.166 1.476 2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.354 1.811 5.181 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.712 3.538 4.939 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.423 2.320 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.584 -0.681 3.275 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.933 0.487 4.450 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.670 0.100 4.449 1.00 0.00 H new ATOM 286 N GLN A 16 -6.586 5.834 3.297 1.00 0.00 N ATOM 287 CA GLN A 16 -6.576 7.146 3.929 1.00 0.00 C ATOM 288 C GLN A 16 -7.260 8.171 3.031 1.00 0.00 C ATOM 289 O GLN A 16 -7.871 9.125 3.513 1.00 0.00 O ATOM 290 CB GLN A 16 -5.140 7.582 4.231 1.00 0.00 C ATOM 291 CG GLN A 16 -4.939 8.068 5.657 1.00 0.00 C ATOM 292 CD GLN A 16 -3.480 8.079 6.069 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.647 8.719 5.428 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.164 7.368 7.145 1.00 0.00 N ATOM 0 H GLN A 16 -5.670 5.504 2.995 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.125 7.082 4.868 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.468 6.745 4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.858 8.378 3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.348 9.074 5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.500 7.428 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.887 6.852 7.646 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.198 7.337 7.470 1.00 0.00 H new ATOM 303 N ASN A 17 -7.157 7.962 1.722 1.00 0.00 N ATOM 304 CA ASN A 17 -7.772 8.862 0.755 1.00 0.00 C ATOM 305 C ASN A 17 -9.288 8.698 0.758 1.00 0.00 C ATOM 306 O ASN A 17 -10.025 9.645 0.484 1.00 0.00 O ATOM 307 CB ASN A 17 -7.219 8.596 -0.646 1.00 0.00 C ATOM 308 CG ASN A 17 -7.706 9.610 -1.663 1.00 0.00 C ATOM 309 OD1 ASN A 17 -8.538 10.464 -1.356 1.00 0.00 O ATOM 310 ND2 ASN A 17 -7.188 9.521 -2.882 1.00 0.00 N ATOM 0 H ASN A 17 -6.654 7.178 1.308 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.532 9.886 1.040 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.130 8.613 -0.613 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.512 7.596 -0.965 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.477 10.176 -3.608 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.501 8.797 -3.093 1.00 0.00 H new ATOM 317 N TRP A 18 -9.747 7.490 1.073 1.00 0.00 N ATOM 318 CA TRP A 18 -11.176 7.204 1.115 1.00 0.00 C ATOM 319 C TRP A 18 -11.793 7.711 2.414 1.00 0.00 C ATOM 320 O TRP A 18 -12.967 8.080 2.453 1.00 0.00 O ATOM 321 CB TRP A 18 -11.420 5.700 0.973 1.00 0.00 C ATOM 322 CG TRP A 18 -12.815 5.365 0.542 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.464 5.828 -0.566 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.734 4.494 1.212 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.731 5.298 -0.626 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.920 4.476 0.454 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.668 3.727 2.379 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -16.030 3.722 0.825 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -14.771 2.979 2.746 1.00 0.00 C ATOM 330 CH2 TRP A 18 -15.938 2.981 1.972 1.00 0.00 C ATOM 0 H TRP A 18 -9.150 6.695 1.302 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.651 7.722 0.282 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.715 5.291 0.249 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.215 5.214 1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.044 6.511 -1.290 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.419 5.486 -1.356 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -12.772 3.719 2.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -16.931 3.722 0.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -14.732 2.383 3.646 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -16.783 2.386 2.287 1.00 0.00 H new ATOM 341 N LYS A 19 -10.995 7.728 3.478 1.00 0.00 N ATOM 342 CA LYS A 19 -11.464 8.191 4.778 1.00 0.00 C ATOM 343 C LYS A 19 -11.794 9.680 4.739 1.00 0.00 C ATOM 344 O LYS A 19 -12.746 10.133 5.374 1.00 0.00 O ATOM 345 CB LYS A 19 -10.408 7.920 5.852 1.00 0.00 C ATOM 346 CG LYS A 19 -10.846 8.322 7.250 1.00 0.00 C ATOM 347 CD LYS A 19 -9.824 7.905 8.296 1.00 0.00 C ATOM 348 CE LYS A 19 -10.255 6.642 9.024 1.00 0.00 C ATOM 349 NZ LYS A 19 -10.890 6.946 10.336 1.00 0.00 N ATOM 0 H LYS A 19 -10.021 7.426 3.464 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.372 7.641 5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.162 6.858 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.496 8.459 5.597 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.990 9.402 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.808 7.863 7.477 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.859 7.739 7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.688 8.712 9.015 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.956 6.086 8.402 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.388 6.000 9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.169 6.058 10.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.213 7.454 10.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.732 7.538 10.185 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.003 10.439 3.990 1.00 0.00 N TER 366 NH2 A 20