USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 THR N :NH3+ -165:sc= 1.25 (180deg=0.381) USER MOD Single : A 1 THR OG1 : rot -68:sc= 1.26 USER MOD Single : A 6 LYS NZ :NH3+ 144:sc= 2.3 (180deg=1.93) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= 1.24 (180deg=0.758) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -161:sc= -0.056 (180deg=-0.462) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.795 -10.987 -3.292 1.00 0.00 N ATOM 2 CA THR A 1 -11.014 -10.342 -2.764 1.00 0.00 C ATOM 3 C THR A 1 -10.753 -8.869 -2.465 1.00 0.00 C ATOM 4 O THR A 1 -9.618 -8.408 -2.595 1.00 0.00 O ATOM 5 CB THR A 1 -11.505 -11.043 -1.478 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.504 -10.964 -0.447 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.836 -12.501 -1.750 1.00 0.00 C ATOM 0 H1 THR A 1 -10.044 -11.900 -3.724 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.360 -10.372 -4.009 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.121 -11.144 -2.516 1.00 0.00 H new ATOM 0 HA THR A 1 -11.787 -10.427 -3.528 1.00 0.00 H new ATOM 0 HB THR A 1 -12.408 -10.532 -1.143 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.733 -11.514 -0.697 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.179 -12.974 -0.830 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.621 -12.561 -2.504 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.945 -13.015 -2.111 1.00 0.00 H new ATOM 17 N ASP A 2 -11.778 -8.129 -2.055 1.00 0.00 N ATOM 18 CA ASP A 2 -11.602 -6.714 -1.735 1.00 0.00 C ATOM 19 C ASP A 2 -10.688 -6.560 -0.525 1.00 0.00 C ATOM 20 O ASP A 2 -9.951 -5.581 -0.408 1.00 0.00 O ATOM 21 CB ASP A 2 -12.945 -6.028 -1.474 1.00 0.00 C ATOM 22 CG ASP A 2 -12.803 -4.524 -1.323 1.00 0.00 C ATOM 23 OD1 ASP A 2 -12.541 -3.841 -2.335 1.00 0.00 O ATOM 24 OD2 ASP A 2 -12.967 -4.014 -0.196 1.00 0.00 O ATOM 0 H ASP A 2 -12.729 -8.479 -1.937 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.142 -6.230 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.628 -6.246 -2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.392 -6.441 -0.570 1.00 0.00 H new ATOM 29 N GLU A 3 -10.723 -7.546 0.364 1.00 0.00 N ATOM 30 CA GLU A 3 -9.817 -7.579 1.505 1.00 0.00 C ATOM 31 C GLU A 3 -8.373 -7.738 1.034 1.00 0.00 C ATOM 32 O GLU A 3 -7.451 -7.188 1.634 1.00 0.00 O ATOM 33 CB GLU A 3 -10.190 -8.715 2.457 1.00 0.00 C ATOM 34 CG GLU A 3 -11.588 -8.587 3.039 1.00 0.00 C ATOM 35 CD GLU A 3 -11.808 -7.269 3.754 1.00 0.00 C ATOM 36 OE1 GLU A 3 -11.437 -7.159 4.941 1.00 0.00 O ATOM 37 OE2 GLU A 3 -12.370 -6.341 3.140 1.00 0.00 O ATOM 0 H GLU A 3 -11.370 -8.333 0.316 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.908 -6.635 2.041 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.112 -9.663 1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.467 -8.746 3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.321 -8.687 2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.763 -9.407 3.736 1.00 0.00 H new ATOM 44 N ASP A 4 -8.186 -8.489 -0.047 1.00 0.00 N ATOM 45 CA ASP A 4 -6.869 -8.622 -0.666 1.00 0.00 C ATOM 46 C ASP A 4 -6.482 -7.316 -1.338 1.00 0.00 C ATOM 47 O ASP A 4 -5.301 -6.998 -1.476 1.00 0.00 O ATOM 48 CB ASP A 4 -6.834 -9.755 -1.694 1.00 0.00 C ATOM 49 CG ASP A 4 -7.044 -11.123 -1.083 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.098 -11.663 -0.469 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.156 -11.672 -1.231 1.00 0.00 O ATOM 0 H ASP A 4 -8.927 -9.014 -0.512 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.157 -8.862 0.123 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.603 -9.578 -2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.874 -9.739 -2.210 1.00 0.00 H new ATOM 56 N VAL A 5 -7.484 -6.568 -1.779 1.00 0.00 N ATOM 57 CA VAL A 5 -7.249 -5.246 -2.328 1.00 0.00 C ATOM 58 C VAL A 5 -6.816 -4.295 -1.230 1.00 0.00 C ATOM 59 O VAL A 5 -5.804 -3.614 -1.360 1.00 0.00 O ATOM 60 CB VAL A 5 -8.483 -4.678 -3.046 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.230 -3.238 -3.461 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.826 -5.530 -4.253 1.00 0.00 C ATOM 0 H VAL A 5 -8.463 -6.855 -1.766 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.456 -5.346 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.330 -4.696 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.111 -2.846 -3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.023 -2.636 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.375 -3.199 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.702 -5.117 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.983 -5.537 -4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.039 -6.549 -3.930 1.00 0.00 H new ATOM 72 N LYS A 6 -7.576 -4.269 -0.142 1.00 0.00 N ATOM 73 CA LYS A 6 -7.203 -3.494 1.032 1.00 0.00 C ATOM 74 C LYS A 6 -5.785 -3.852 1.458 1.00 0.00 C ATOM 75 O LYS A 6 -5.021 -3.000 1.911 1.00 0.00 O ATOM 76 CB LYS A 6 -8.160 -3.774 2.187 1.00 0.00 C ATOM 77 CG LYS A 6 -9.587 -3.305 1.960 1.00 0.00 C ATOM 78 CD LYS A 6 -10.385 -3.389 3.250 1.00 0.00 C ATOM 79 CE LYS A 6 -11.808 -2.886 3.083 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.676 -3.858 2.370 1.00 0.00 N ATOM 0 H LYS A 6 -8.456 -4.777 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.256 -2.436 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.171 -4.847 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.773 -3.293 3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.585 -2.279 1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.060 -3.917 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.406 -4.423 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.884 -2.805 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.233 -2.676 4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.795 -1.945 2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.635 -3.826 2.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.714 -3.614 1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.287 -4.816 2.480 1.00 0.00 H new ATOM 94 N LYS A 7 -5.452 -5.123 1.273 1.00 0.00 N ATOM 95 CA LYS A 7 -4.144 -5.661 1.614 1.00 0.00 C ATOM 96 C LYS A 7 -3.037 -4.962 0.833 1.00 0.00 C ATOM 97 O LYS A 7 -2.116 -4.398 1.427 1.00 0.00 O ATOM 98 CB LYS A 7 -4.129 -7.159 1.316 1.00 0.00 C ATOM 99 CG LYS A 7 -2.820 -7.860 1.635 1.00 0.00 C ATOM 100 CD LYS A 7 -2.861 -9.313 1.186 1.00 0.00 C ATOM 101 CE LYS A 7 -3.892 -10.114 1.966 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.113 -11.464 1.383 1.00 0.00 N ATOM 0 H LYS A 7 -6.089 -5.815 0.878 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.960 -5.489 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.928 -7.636 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.356 -7.307 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.997 -7.345 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.628 -7.811 2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.094 -9.359 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.876 -9.762 1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.564 -10.216 3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.836 -9.569 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.631 -12.055 2.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.667 -11.377 0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.195 -11.905 1.170 1.00 0.00 H new ATOM 116 N TRP A 8 -3.127 -4.988 -0.496 1.00 0.00 N ATOM 117 CA TRP A 8 -2.094 -4.375 -1.321 1.00 0.00 C ATOM 118 C TRP A 8 -2.179 -2.866 -1.233 1.00 0.00 C ATOM 119 O TRP A 8 -1.168 -2.171 -1.332 1.00 0.00 O ATOM 120 CB TRP A 8 -2.175 -4.837 -2.786 1.00 0.00 C ATOM 121 CG TRP A 8 -3.298 -4.250 -3.599 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.457 -4.868 -3.932 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.358 -2.948 -4.203 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.236 -4.045 -4.705 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.585 -2.859 -4.880 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.499 -1.853 -4.231 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.971 -1.720 -5.578 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.882 -0.721 -4.924 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.109 -0.662 -5.589 1.00 0.00 C ATOM 0 H TRP A 8 -3.892 -5.420 -1.015 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.129 -4.701 -0.934 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.232 -4.594 -3.276 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.271 -5.923 -2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.729 -5.869 -3.631 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.152 -4.281 -5.086 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.549 -1.888 -3.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.919 -1.674 -6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.221 0.133 -4.952 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.381 0.237 -6.122 1.00 0.00 H new ATOM 140 N ARG A 9 -3.393 -2.367 -1.040 1.00 0.00 N ATOM 141 CA ARG A 9 -3.627 -0.939 -0.989 1.00 0.00 C ATOM 142 C ARG A 9 -2.789 -0.292 0.098 1.00 0.00 C ATOM 143 O ARG A 9 -2.046 0.661 -0.157 1.00 0.00 O ATOM 144 CB ARG A 9 -5.107 -0.630 -0.762 1.00 0.00 C ATOM 145 CG ARG A 9 -5.922 -0.555 -2.042 1.00 0.00 C ATOM 146 CD ARG A 9 -7.382 -0.252 -1.748 1.00 0.00 C ATOM 147 NE ARG A 9 -7.546 0.985 -0.986 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.722 1.567 -0.752 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.842 1.038 -1.236 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.780 2.679 -0.028 1.00 0.00 N ATOM 0 H ARG A 9 -4.230 -2.936 -0.916 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.332 -0.524 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.533 -1.397 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.193 0.318 -0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.512 0.217 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.845 -1.499 -2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.931 -0.174 -2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.818 -1.081 -1.191 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.709 1.430 -0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.804 0.182 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.739 1.488 -1.053 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.925 3.087 0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.680 3.125 0.151 1.00 0.00 H new ATOM 164 N GLU A 10 -2.895 -0.828 1.303 1.00 0.00 N ATOM 165 CA GLU A 10 -2.152 -0.305 2.434 1.00 0.00 C ATOM 166 C GLU A 10 -0.677 -0.689 2.342 1.00 0.00 C ATOM 167 O GLU A 10 0.186 0.043 2.819 1.00 0.00 O ATOM 168 CB GLU A 10 -2.760 -0.800 3.740 1.00 0.00 C ATOM 169 CG GLU A 10 -2.758 -2.311 3.884 1.00 0.00 C ATOM 170 CD GLU A 10 -3.300 -2.767 5.216 1.00 0.00 C ATOM 171 OE1 GLU A 10 -4.535 -2.779 5.393 1.00 0.00 O ATOM 172 OE2 GLU A 10 -2.490 -3.112 6.100 1.00 0.00 O ATOM 0 H GLU A 10 -3.490 -1.627 1.522 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.216 0.783 2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.210 -0.364 4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.786 -0.439 3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.354 -2.749 3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.740 -2.683 3.763 1.00 0.00 H new ATOM 179 N GLU A 11 -0.394 -1.831 1.724 1.00 0.00 N ATOM 180 CA GLU A 11 0.983 -2.276 1.542 1.00 0.00 C ATOM 181 C GLU A 11 1.746 -1.285 0.672 1.00 0.00 C ATOM 182 O GLU A 11 2.778 -0.745 1.078 1.00 0.00 O ATOM 183 CB GLU A 11 1.023 -3.664 0.901 1.00 0.00 C ATOM 184 CG GLU A 11 2.432 -4.153 0.609 1.00 0.00 C ATOM 185 CD GLU A 11 2.458 -5.500 -0.078 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.459 -6.531 0.625 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.491 -5.536 -1.328 1.00 0.00 O ATOM 0 H GLU A 11 -1.097 -2.463 1.342 1.00 0.00 H new ATOM 0 HA GLU A 11 1.456 -2.330 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.529 -4.376 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.453 -3.644 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.942 -3.422 -0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.990 -4.217 1.543 1.00 0.00 H new ATOM 194 N ARG A 12 1.214 -1.038 -0.520 1.00 0.00 N ATOM 195 CA ARG A 12 1.815 -0.099 -1.456 1.00 0.00 C ATOM 196 C ARG A 12 1.815 1.307 -0.876 1.00 0.00 C ATOM 197 O ARG A 12 2.672 2.122 -1.210 1.00 0.00 O ATOM 198 CB ARG A 12 1.088 -0.121 -2.803 1.00 0.00 C ATOM 199 CG ARG A 12 1.217 -1.445 -3.537 1.00 0.00 C ATOM 200 CD ARG A 12 0.708 -1.352 -4.967 1.00 0.00 C ATOM 201 NE ARG A 12 1.520 -0.446 -5.780 1.00 0.00 N ATOM 202 CZ ARG A 12 1.299 -0.196 -7.071 1.00 0.00 C ATOM 203 NH1 ARG A 12 0.280 -0.769 -7.702 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.102 0.633 -7.729 1.00 0.00 N ATOM 0 H ARG A 12 0.361 -1.480 -0.861 1.00 0.00 H new ATOM 0 HA ARG A 12 2.847 -0.407 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.032 0.095 -2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.483 0.676 -3.434 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.261 -1.757 -3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.658 -2.213 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.710 -2.344 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.326 -1.007 -4.962 1.00 0.00 H new ATOM 0 HE ARG A 12 2.305 0.024 -5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.339 -1.405 -7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.117 -0.573 -8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.884 1.076 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.936 0.827 -8.717 1.00 0.00 H new ATOM 218 N LYS A 13 0.841 1.581 -0.015 1.00 0.00 N ATOM 219 CA LYS A 13 0.737 2.874 0.642 1.00 0.00 C ATOM 220 C LYS A 13 2.034 3.207 1.375 1.00 0.00 C ATOM 221 O LYS A 13 2.606 4.277 1.186 1.00 0.00 O ATOM 222 CB LYS A 13 -0.432 2.881 1.624 1.00 0.00 C ATOM 223 CG LYS A 13 -0.989 4.268 1.874 1.00 0.00 C ATOM 224 CD LYS A 13 -1.750 4.777 0.663 1.00 0.00 C ATOM 225 CE LYS A 13 -2.051 6.258 0.782 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.895 6.742 -0.342 1.00 0.00 N ATOM 0 H LYS A 13 0.109 0.919 0.244 1.00 0.00 H new ATOM 0 HA LYS A 13 0.560 3.632 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.226 2.241 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.106 2.451 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.650 4.247 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.175 4.953 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.166 4.594 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.682 4.222 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.559 6.451 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.116 6.818 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.079 7.759 -0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.400 6.581 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.797 6.225 -0.346 1.00 0.00 H new ATOM 240 N LYS A 14 2.504 2.282 2.205 1.00 0.00 N ATOM 241 CA LYS A 14 3.780 2.457 2.883 1.00 0.00 C ATOM 242 C LYS A 14 4.921 2.501 1.879 1.00 0.00 C ATOM 243 O LYS A 14 5.857 3.284 2.024 1.00 0.00 O ATOM 244 CB LYS A 14 4.034 1.324 3.874 1.00 0.00 C ATOM 245 CG LYS A 14 3.290 1.459 5.189 1.00 0.00 C ATOM 246 CD LYS A 14 1.800 1.221 5.047 1.00 0.00 C ATOM 247 CE LYS A 14 1.098 1.347 6.387 1.00 0.00 C ATOM 248 NZ LYS A 14 -0.331 0.943 6.308 1.00 0.00 N ATOM 0 H LYS A 14 2.023 1.409 2.423 1.00 0.00 H new ATOM 0 HA LYS A 14 3.734 3.402 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.752 0.380 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.103 1.271 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.700 0.749 5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.457 2.457 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.379 1.939 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.625 0.228 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.610 0.728 7.124 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.165 2.378 6.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.773 1.044 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.826 1.550 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.395 -0.048 6.000 1.00 0.00 H new ATOM 262 N MET A 15 4.819 1.666 0.854 1.00 0.00 N ATOM 263 CA MET A 15 5.882 1.529 -0.139 1.00 0.00 C ATOM 264 C MET A 15 6.228 2.867 -0.774 1.00 0.00 C ATOM 265 O MET A 15 7.394 3.259 -0.809 1.00 0.00 O ATOM 266 CB MET A 15 5.481 0.530 -1.227 1.00 0.00 C ATOM 267 CG MET A 15 5.393 -0.904 -0.737 1.00 0.00 C ATOM 268 SD MET A 15 6.994 -1.579 -0.249 1.00 0.00 S ATOM 269 CE MET A 15 7.824 -1.664 -1.834 1.00 0.00 C ATOM 0 H MET A 15 4.009 1.070 0.686 1.00 0.00 H new ATOM 0 HA MET A 15 6.765 1.157 0.381 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.516 0.824 -1.639 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.204 0.583 -2.041 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.711 -0.951 0.112 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.967 -1.526 -1.524 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.666 -2.353 -1.767 1.00 0.00 H new ATOM 0 HE2 MET A 15 7.125 -2.018 -2.592 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.186 -0.673 -2.109 1.00 0.00 H new ATOM 279 N TRP A 16 5.218 3.587 -1.246 1.00 0.00 N ATOM 280 CA TRP A 16 5.466 4.847 -1.926 1.00 0.00 C ATOM 281 C TRP A 16 5.849 5.930 -0.923 1.00 0.00 C ATOM 282 O TRP A 16 6.631 6.824 -1.238 1.00 0.00 O ATOM 283 CB TRP A 16 4.258 5.279 -2.776 1.00 0.00 C ATOM 284 CG TRP A 16 3.092 5.818 -1.999 1.00 0.00 C ATOM 285 CD1 TRP A 16 1.969 5.142 -1.623 1.00 0.00 C ATOM 286 CD2 TRP A 16 2.928 7.158 -1.524 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.124 5.979 -0.937 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.692 7.222 -0.863 1.00 0.00 C ATOM 289 CE3 TRP A 16 3.715 8.306 -1.590 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.226 8.394 -0.273 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.253 9.466 -1.005 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.020 9.502 -0.355 1.00 0.00 C ATOM 0 H TRP A 16 4.235 3.324 -1.171 1.00 0.00 H new ATOM 0 HA TRP A 16 6.304 4.700 -2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.586 6.040 -3.484 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.920 4.423 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.773 4.101 -1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.219 5.717 -0.546 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.671 8.288 -2.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.271 8.426 0.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.856 10.361 -1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.686 10.426 0.093 1.00 0.00 H new ATOM 303 N LEU A 17 5.312 5.833 0.290 1.00 0.00 N ATOM 304 CA LEU A 17 5.609 6.798 1.342 1.00 0.00 C ATOM 305 C LEU A 17 7.084 6.747 1.711 1.00 0.00 C ATOM 306 O LEU A 17 7.743 7.778 1.851 1.00 0.00 O ATOM 307 CB LEU A 17 4.753 6.514 2.574 1.00 0.00 C ATOM 308 CG LEU A 17 3.329 7.066 2.518 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.482 6.464 3.624 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.343 8.581 2.642 1.00 0.00 C ATOM 0 H LEU A 17 4.667 5.093 0.568 1.00 0.00 H new ATOM 0 HA LEU A 17 5.377 7.796 0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.702 5.435 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.253 6.931 3.448 1.00 0.00 H new ATOM 0 HG LEU A 17 2.894 6.795 1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.471 6.868 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.447 5.381 3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.919 6.710 4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.321 8.959 2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.796 8.864 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.921 9.008 1.823 1.00 0.00 H new ATOM 322 N LEU A 18 7.594 5.534 1.859 1.00 0.00 N ATOM 323 CA LEU A 18 9.005 5.317 2.144 1.00 0.00 C ATOM 324 C LEU A 18 9.851 5.683 0.929 1.00 0.00 C ATOM 325 O LEU A 18 10.977 6.165 1.058 1.00 0.00 O ATOM 326 CB LEU A 18 9.250 3.854 2.535 1.00 0.00 C ATOM 327 CG LEU A 18 8.988 3.485 4.006 1.00 0.00 C ATOM 328 CD1 LEU A 18 7.602 3.918 4.462 1.00 0.00 C ATOM 329 CD2 LEU A 18 9.156 1.987 4.198 1.00 0.00 C ATOM 0 H LEU A 18 7.046 4.677 1.786 1.00 0.00 H new ATOM 0 HA LEU A 18 9.293 5.956 2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.621 3.223 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.285 3.606 2.300 1.00 0.00 H new ATOM 0 HG LEU A 18 9.716 4.018 4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.458 3.638 5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.506 4.999 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.847 3.427 3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.970 1.731 5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.447 1.457 3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.172 1.697 3.929 1.00 0.00 H new ATOM 341 N LYS A 19 9.285 5.470 -0.252 1.00 0.00 N ATOM 342 CA LYS A 19 9.979 5.750 -1.503 1.00 0.00 C ATOM 343 C LYS A 19 10.117 7.255 -1.735 1.00 0.00 C ATOM 344 O LYS A 19 10.963 7.689 -2.519 1.00 0.00 O ATOM 345 CB LYS A 19 9.236 5.098 -2.673 1.00 0.00 C ATOM 346 CG LYS A 19 9.959 5.210 -4.008 1.00 0.00 C ATOM 347 CD LYS A 19 9.209 4.490 -5.117 1.00 0.00 C ATOM 348 CE LYS A 19 7.809 5.053 -5.312 1.00 0.00 C ATOM 349 NZ LYS A 19 7.083 4.367 -6.411 1.00 0.00 N ATOM 0 H LYS A 19 8.341 5.102 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 19 10.982 5.328 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.076 4.044 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.252 5.557 -2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.076 6.261 -4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.961 4.791 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.768 4.576 -6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.144 3.428 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.245 4.951 -4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.874 6.119 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.134 4.780 -6.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.608 4.486 -7.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.998 3.354 -6.192 1.00 0.00 H new ATOM 363 N ILE A 20 9.285 8.047 -1.057 1.00 0.00 N ATOM 364 CA ILE A 20 9.370 9.505 -1.150 1.00 0.00 C ATOM 365 C ILE A 20 10.778 9.972 -0.804 1.00 0.00 C ATOM 366 O ILE A 20 11.423 10.675 -1.583 1.00 0.00 O ATOM 367 CB ILE A 20 8.354 10.205 -0.215 1.00 0.00 C ATOM 368 CG1 ILE A 20 6.917 9.856 -0.614 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.550 11.716 -0.234 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.539 10.307 -2.010 1.00 0.00 C ATOM 0 H ILE A 20 8.548 7.705 -0.440 1.00 0.00 H new ATOM 0 HA ILE A 20 9.129 9.778 -2.177 1.00 0.00 H new ATOM 0 HB ILE A 20 8.531 9.845 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.783 8.777 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.232 10.310 0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.825 12.185 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.559 11.956 0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.407 12.089 -1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.507 10.023 -2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.639 11.390 -2.082 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.199 9.833 -2.737 1.00 0.00 H new ATOM 382 N SER A 21 11.254 9.554 0.356 1.00 0.00 N ATOM 383 CA SER A 21 12.605 9.876 0.781 1.00 0.00 C ATOM 384 C SER A 21 13.603 8.965 0.073 1.00 0.00 C ATOM 385 O SER A 21 14.701 9.394 -0.281 1.00 0.00 O ATOM 386 CB SER A 21 12.735 9.735 2.301 1.00 0.00 C ATOM 387 OG SER A 21 14.030 10.108 2.749 1.00 0.00 O ATOM 0 H SER A 21 10.724 8.990 1.021 1.00 0.00 H new ATOM 0 HA SER A 21 12.822 10.910 0.514 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.986 10.357 2.791 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.531 8.704 2.591 1.00 0.00 H new ATOM 0 HG SER A 21 14.081 10.009 3.723 1.00 0.00 H new ATOM 393 N ASN A 22 13.192 7.715 -0.138 1.00 0.00 N ATOM 394 CA ASN A 22 14.020 6.705 -0.795 1.00 0.00 C ATOM 395 C ASN A 22 15.299 6.464 -0.002 1.00 0.00 C ATOM 396 O ASN A 22 16.352 7.031 -0.363 1.00 0.00 O ATOM 397 CB ASN A 22 14.357 7.108 -2.233 1.00 0.00 C ATOM 398 CG ASN A 22 15.061 5.997 -2.989 1.00 0.00 C ATOM 399 OD1 ASN A 22 14.783 4.814 -2.780 1.00 0.00 O ATOM 400 ND2 ASN A 22 15.979 6.362 -3.867 1.00 0.00 N ATOM 401 OXT ASN A 22 15.237 5.723 0.997 1.00 0.00 O ATOM 0 H ASN A 22 12.273 7.374 0.143 1.00 0.00 H new ATOM 0 HA ASN A 22 13.446 5.779 -0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.440 7.378 -2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.990 7.995 -2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 22 16.485 5.655 -4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 22 16.181 7.351 -4.012 1.00 0.00 H new TER 408 ASN A 22