USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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+ -154:sc= 1.3 (180deg=1.23) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 1.17 (180deg=0.716) USER MOD Single : A 7 LYS NZ :NH3+ 146:sc= 1.25 (180deg=1.13) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0258 (180deg=-0.232) USER MOD Single : A 15 MET CE :methyl 160:sc= -0.116 (180deg=-0.66) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -34:sc= 0.446 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.877 -10.617 -3.076 1.00 0.00 N ATOM 2 CA THR A 1 -11.954 -9.974 -2.300 1.00 0.00 C ATOM 3 C THR A 1 -11.567 -8.533 -1.959 1.00 0.00 C ATOM 4 O THR A 1 -10.398 -8.171 -2.081 1.00 0.00 O ATOM 5 CB THR A 1 -12.217 -10.771 -1.003 1.00 0.00 C ATOM 6 OG1 THR A 1 -12.322 -12.166 -1.311 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.490 -10.315 -0.306 1.00 0.00 C ATOM 0 H1 THR A 1 -11.278 -11.376 -3.663 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.420 -9.910 -3.687 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.172 -11.019 -2.425 1.00 0.00 H new ATOM 0 HA THR A 1 -12.864 -9.962 -2.900 1.00 0.00 H new ATOM 0 HB THR A 1 -11.380 -10.592 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 1 -12.487 -12.671 -0.488 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.638 -10.901 0.601 1.00 0.00 H new ATOM 0 HG22 THR A 1 -13.405 -9.260 -0.047 1.00 0.00 H new ATOM 0 HG23 THR A 1 -14.341 -10.457 -0.972 1.00 0.00 H new ATOM 17 N ASP A 2 -12.533 -7.717 -1.544 1.00 0.00 N ATOM 18 CA ASP A 2 -12.268 -6.319 -1.203 1.00 0.00 C ATOM 19 C ASP A 2 -11.167 -6.211 -0.156 1.00 0.00 C ATOM 20 O ASP A 2 -10.272 -5.377 -0.267 1.00 0.00 O ATOM 21 CB ASP A 2 -13.536 -5.638 -0.679 1.00 0.00 C ATOM 22 CG ASP A 2 -14.567 -5.403 -1.762 1.00 0.00 C ATOM 23 OD1 ASP A 2 -15.356 -6.327 -2.052 1.00 0.00 O ATOM 24 OD2 ASP A 2 -14.598 -4.290 -2.329 1.00 0.00 O ATOM 0 H ASP A 2 -13.507 -7.999 -1.435 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.941 -5.816 -2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.975 -6.253 0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.269 -4.684 -0.225 1.00 0.00 H new ATOM 29 N GLU A 3 -11.222 -7.081 0.844 1.00 0.00 N ATOM 30 CA GLU A 3 -10.234 -7.088 1.918 1.00 0.00 C ATOM 31 C GLU A 3 -8.823 -7.317 1.382 1.00 0.00 C ATOM 32 O GLU A 3 -7.849 -6.816 1.946 1.00 0.00 O ATOM 33 CB GLU A 3 -10.593 -8.148 2.955 1.00 0.00 C ATOM 34 CG GLU A 3 -11.938 -7.899 3.614 1.00 0.00 C ATOM 35 CD GLU A 3 -12.054 -6.495 4.168 1.00 0.00 C ATOM 36 OE1 GLU A 3 -12.503 -5.595 3.428 1.00 0.00 O ATOM 37 OE2 GLU A 3 -11.693 -6.280 5.345 1.00 0.00 O ATOM 0 H GLU A 3 -11.944 -7.795 0.935 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.248 -6.107 2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.604 -9.127 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.818 -8.176 3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.733 -8.068 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.084 -8.619 4.420 1.00 0.00 H new ATOM 44 N ASP A 4 -8.720 -8.067 0.291 1.00 0.00 N ATOM 45 CA ASP A 4 -7.430 -8.320 -0.343 1.00 0.00 C ATOM 46 C ASP A 4 -6.902 -7.049 -0.984 1.00 0.00 C ATOM 47 O ASP A 4 -5.694 -6.848 -1.095 1.00 0.00 O ATOM 48 CB ASP A 4 -7.539 -9.422 -1.398 1.00 0.00 C ATOM 49 CG ASP A 4 -8.022 -10.730 -0.822 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.223 -11.436 -0.175 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.212 -11.059 -1.006 1.00 0.00 O ATOM 0 H ASP A 4 -9.513 -8.510 -0.173 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.737 -8.651 0.430 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.222 -9.101 -2.184 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.565 -9.572 -1.864 1.00 0.00 H new ATOM 56 N VAL A 5 -7.818 -6.190 -1.404 1.00 0.00 N ATOM 57 CA VAL A 5 -7.454 -4.898 -1.951 1.00 0.00 C ATOM 58 C VAL A 5 -6.859 -4.021 -0.865 1.00 0.00 C ATOM 59 O VAL A 5 -5.832 -3.375 -1.071 1.00 0.00 O ATOM 60 CB VAL A 5 -8.658 -4.188 -2.587 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.266 -2.793 -3.046 1.00 0.00 C ATOM 62 CG2 VAL A 5 -9.200 -5.009 -3.743 1.00 0.00 C ATOM 0 H VAL A 5 -8.822 -6.368 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.714 -5.069 -2.733 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.446 -4.090 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.129 -2.302 -3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.922 -2.212 -2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.465 -2.864 -3.782 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.053 -4.495 -4.186 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.422 -5.135 -4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.514 -5.987 -3.379 1.00 0.00 H new ATOM 72 N LYS A 6 -7.500 -4.023 0.300 1.00 0.00 N ATOM 73 CA LYS A 6 -6.975 -3.316 1.465 1.00 0.00 C ATOM 74 C LYS A 6 -5.539 -3.753 1.738 1.00 0.00 C ATOM 75 O LYS A 6 -4.709 -2.956 2.175 1.00 0.00 O ATOM 76 CB LYS A 6 -7.839 -3.570 2.712 1.00 0.00 C ATOM 77 CG LYS A 6 -9.116 -2.740 2.795 1.00 0.00 C ATOM 78 CD LYS A 6 -10.120 -3.123 1.723 1.00 0.00 C ATOM 79 CE LYS A 6 -11.481 -2.491 1.971 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.107 -2.985 3.227 1.00 0.00 N ATOM 0 H LYS A 6 -8.384 -4.506 0.463 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.998 -2.248 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.108 -4.626 2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.237 -3.371 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.569 -2.871 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.867 -1.683 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.747 -2.811 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.223 -4.208 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.373 -1.408 2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.139 -2.707 1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.124 -2.766 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.975 -4.014 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.660 -2.521 4.043 1.00 0.00 H new ATOM 94 N LYS A 7 -5.256 -5.021 1.447 1.00 0.00 N ATOM 95 CA LYS A 7 -3.930 -5.591 1.667 1.00 0.00 C ATOM 96 C LYS A 7 -2.895 -4.922 0.784 1.00 0.00 C ATOM 97 O LYS A 7 -1.904 -4.379 1.275 1.00 0.00 O ATOM 98 CB LYS A 7 -3.916 -7.087 1.365 1.00 0.00 C ATOM 99 CG LYS A 7 -4.801 -7.923 2.263 1.00 0.00 C ATOM 100 CD LYS A 7 -4.776 -9.374 1.825 1.00 0.00 C ATOM 101 CE LYS A 7 -5.731 -10.222 2.648 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.860 -11.602 2.111 1.00 0.00 N ATOM 0 H LYS A 7 -5.933 -5.676 1.056 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.686 -5.424 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.226 -7.238 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.892 -7.451 1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.462 -7.842 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.823 -7.545 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.045 -9.441 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.764 -9.767 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.379 -10.266 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.712 -9.748 2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.996 -12.269 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.678 -11.650 1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.996 -11.854 1.589 1.00 0.00 H new ATOM 116 N TRP A 8 -3.122 -4.959 -0.524 1.00 0.00 N ATOM 117 CA TRP A 8 -2.135 -4.443 -1.450 1.00 0.00 C ATOM 118 C TRP A 8 -2.089 -2.929 -1.381 1.00 0.00 C ATOM 119 O TRP A 8 -1.035 -2.325 -1.587 1.00 0.00 O ATOM 120 CB TRP A 8 -2.390 -4.913 -2.894 1.00 0.00 C ATOM 121 CG TRP A 8 -3.512 -4.219 -3.623 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.753 -4.715 -3.856 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.487 -2.920 -4.235 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.500 -3.817 -4.577 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.745 -2.705 -4.817 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.524 -1.920 -4.340 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.062 -1.533 -5.499 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.839 -0.756 -5.013 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.099 -0.572 -5.586 1.00 0.00 C ATOM 0 H TRP A 8 -3.966 -5.335 -0.956 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.166 -4.843 -1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.472 -4.779 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.601 -5.982 -2.876 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.104 -5.680 -3.521 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.463 -3.958 -4.884 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.546 -2.053 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.036 -1.390 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.098 0.025 -5.098 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.315 0.349 -6.108 1.00 0.00 H new ATOM 140 N ARG A 9 -3.237 -2.324 -1.089 1.00 0.00 N ATOM 141 CA ARG A 9 -3.344 -0.878 -1.052 1.00 0.00 C ATOM 142 C ARG A 9 -2.344 -0.282 -0.080 1.00 0.00 C ATOM 143 O ARG A 9 -1.569 0.605 -0.438 1.00 0.00 O ATOM 144 CB ARG A 9 -4.762 -0.435 -0.688 1.00 0.00 C ATOM 145 CG ARG A 9 -5.677 -0.271 -1.887 1.00 0.00 C ATOM 146 CD ARG A 9 -7.014 0.324 -1.481 1.00 0.00 C ATOM 147 NE ARG A 9 -7.883 0.563 -2.633 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.877 1.445 -2.645 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.125 2.185 -1.568 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.620 1.590 -3.735 1.00 0.00 N ATOM 0 H ARG A 9 -4.104 -2.817 -0.875 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.117 -0.510 -2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.198 -1.166 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.710 0.511 -0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.200 0.372 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.836 -1.239 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.513 -0.349 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.847 1.263 -0.953 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.716 0.019 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.552 2.076 -0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.888 2.862 -1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.428 1.025 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.383 2.267 -3.746 1.00 0.00 H new ATOM 164 N GLU A 10 -2.346 -0.793 1.141 1.00 0.00 N ATOM 165 CA GLU A 10 -1.449 -0.295 2.166 1.00 0.00 C ATOM 166 C GLU A 10 -0.022 -0.762 1.907 1.00 0.00 C ATOM 167 O GLU A 10 0.933 -0.062 2.231 1.00 0.00 O ATOM 168 CB GLU A 10 -1.922 -0.738 3.547 1.00 0.00 C ATOM 169 CG GLU A 10 -1.902 -2.242 3.758 1.00 0.00 C ATOM 170 CD GLU A 10 -2.293 -2.636 5.167 1.00 0.00 C ATOM 171 OE1 GLU A 10 -1.426 -2.587 6.063 1.00 0.00 O ATOM 172 OE2 GLU A 10 -3.470 -2.989 5.386 1.00 0.00 O ATOM 0 H GLU A 10 -2.958 -1.551 1.444 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.458 0.794 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.293 -0.268 4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.937 -0.373 3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.583 -2.714 3.050 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.904 -2.623 3.542 1.00 0.00 H new ATOM 179 N GLU A 11 0.116 -1.936 1.298 1.00 0.00 N ATOM 180 CA GLU A 11 1.428 -2.480 0.978 1.00 0.00 C ATOM 181 C GLU A 11 2.163 -1.566 0.006 1.00 0.00 C ATOM 182 O GLU A 11 3.275 -1.112 0.284 1.00 0.00 O ATOM 183 CB GLU A 11 1.295 -3.878 0.380 1.00 0.00 C ATOM 184 CG GLU A 11 2.622 -4.481 -0.043 1.00 0.00 C ATOM 185 CD GLU A 11 2.471 -5.883 -0.576 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.461 -6.828 0.237 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.366 -6.046 -1.810 1.00 0.00 O ATOM 0 H GLU A 11 -0.666 -2.528 1.017 1.00 0.00 H new ATOM 0 HA GLU A 11 2.004 -2.546 1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.823 -4.534 1.111 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.632 -3.834 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.077 -3.851 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.302 -4.490 0.809 1.00 0.00 H new ATOM 194 N ARG A 12 1.526 -1.288 -1.126 1.00 0.00 N ATOM 195 CA ARG A 12 2.104 -0.408 -2.131 1.00 0.00 C ATOM 196 C ARG A 12 2.218 1.011 -1.592 1.00 0.00 C ATOM 197 O ARG A 12 3.106 1.764 -1.989 1.00 0.00 O ATOM 198 CB ARG A 12 1.274 -0.436 -3.417 1.00 0.00 C ATOM 199 CG ARG A 12 1.449 -1.718 -4.219 1.00 0.00 C ATOM 200 CD ARG A 12 0.632 -1.705 -5.503 1.00 0.00 C ATOM 201 NE ARG A 12 1.004 -0.611 -6.397 1.00 0.00 N ATOM 202 CZ ARG A 12 0.383 -0.347 -7.549 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.635 -1.104 -7.947 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.783 0.671 -8.303 1.00 0.00 N ATOM 0 H ARG A 12 0.608 -1.661 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 12 3.106 -0.766 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.221 -0.315 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.552 0.415 -4.039 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.503 -1.852 -4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.151 -2.571 -3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.764 -2.654 -6.022 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.426 -1.622 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 12 1.785 -0.013 -6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.943 -1.888 -7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.108 -0.901 -8.827 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.565 1.252 -8.002 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.308 0.872 -9.183 1.00 0.00 H new ATOM 218 N LYS A 13 1.317 1.364 -0.681 1.00 0.00 N ATOM 219 CA LYS A 13 1.369 2.658 -0.016 1.00 0.00 C ATOM 220 C LYS A 13 2.689 2.798 0.734 1.00 0.00 C ATOM 221 O LYS A 13 3.402 3.788 0.587 1.00 0.00 O ATOM 222 CB LYS A 13 0.205 2.809 0.964 1.00 0.00 C ATOM 223 CG LYS A 13 -0.460 4.172 0.915 1.00 0.00 C ATOM 224 CD LYS A 13 -1.304 4.322 -0.339 1.00 0.00 C ATOM 225 CE LYS A 13 -1.847 5.732 -0.483 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.762 5.859 -1.649 1.00 0.00 N ATOM 0 H LYS A 13 0.542 0.770 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 13 1.292 3.439 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.540 2.043 0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.567 2.627 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.086 4.307 1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.300 4.953 0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.704 4.072 -1.214 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.132 3.614 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.378 6.011 0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.018 6.430 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.111 6.837 -1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.249 5.618 -2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.567 5.211 -1.531 1.00 0.00 H new ATOM 240 N LYS A 14 3.016 1.779 1.517 1.00 0.00 N ATOM 241 CA LYS A 14 4.253 1.766 2.289 1.00 0.00 C ATOM 242 C LYS A 14 5.460 1.794 1.364 1.00 0.00 C ATOM 243 O LYS A 14 6.497 2.365 1.701 1.00 0.00 O ATOM 244 CB LYS A 14 4.323 0.527 3.186 1.00 0.00 C ATOM 245 CG LYS A 14 3.168 0.406 4.165 1.00 0.00 C ATOM 246 CD LYS A 14 3.074 1.613 5.081 1.00 0.00 C ATOM 247 CE LYS A 14 1.916 1.481 6.058 1.00 0.00 C ATOM 248 NZ LYS A 14 2.063 0.294 6.941 1.00 0.00 N ATOM 0 H LYS A 14 2.439 0.946 1.635 1.00 0.00 H new ATOM 0 HA LYS A 14 4.263 2.657 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.347 -0.363 2.557 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.259 0.548 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.234 0.295 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.293 -0.496 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.007 1.726 5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.947 2.516 4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.853 2.381 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.981 1.406 5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.396 0.367 7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.861 -0.570 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.035 0.253 7.308 1.00 0.00 H new ATOM 262 N MET A 15 5.313 1.190 0.191 1.00 0.00 N ATOM 263 CA MET A 15 6.403 1.127 -0.768 1.00 0.00 C ATOM 264 C MET A 15 6.828 2.526 -1.187 1.00 0.00 C ATOM 265 O MET A 15 8.005 2.871 -1.105 1.00 0.00 O ATOM 266 CB MET A 15 6.004 0.313 -2.002 1.00 0.00 C ATOM 267 CG MET A 15 5.697 -1.147 -1.704 1.00 0.00 C ATOM 268 SD MET A 15 5.260 -2.086 -3.182 1.00 0.00 S ATOM 269 CE MET A 15 6.781 -1.970 -4.124 1.00 0.00 C ATOM 0 H MET A 15 4.451 0.739 -0.116 1.00 0.00 H new ATOM 0 HA MET A 15 7.244 0.631 -0.283 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.128 0.772 -2.460 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.810 0.363 -2.734 1.00 0.00 H new ATOM 0 HG2 MET A 15 6.565 -1.607 -1.231 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.877 -1.202 -0.988 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.809 -2.765 -4.869 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.827 -1.002 -4.623 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.634 -2.072 -3.453 1.00 0.00 H new ATOM 279 N TRP A 16 5.865 3.347 -1.593 1.00 0.00 N ATOM 280 CA TRP A 16 6.184 4.686 -2.065 1.00 0.00 C ATOM 281 C TRP A 16 6.465 5.625 -0.896 1.00 0.00 C ATOM 282 O TRP A 16 7.242 6.566 -1.024 1.00 0.00 O ATOM 283 CB TRP A 16 5.073 5.245 -2.967 1.00 0.00 C ATOM 284 CG TRP A 16 3.817 5.663 -2.260 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.663 4.946 -2.144 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.583 6.907 -1.588 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.731 5.665 -1.442 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.273 6.869 -1.087 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.361 8.044 -1.357 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.721 7.928 -0.374 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.814 9.092 -0.648 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.506 9.026 -0.162 1.00 0.00 C ATOM 0 H TRP A 16 4.872 3.112 -1.605 1.00 0.00 H new ATOM 0 HA TRP A 16 7.090 4.615 -2.667 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.467 6.104 -3.509 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.817 4.489 -3.710 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.506 3.956 -2.547 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.786 5.352 -1.220 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.374 8.101 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.708 7.884 -0.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.405 9.977 -0.466 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.106 9.861 0.394 1.00 0.00 H new ATOM 303 N LEU A 17 5.843 5.359 0.247 1.00 0.00 N ATOM 304 CA LEU A 17 6.040 6.189 1.433 1.00 0.00 C ATOM 305 C LEU A 17 7.494 6.154 1.889 1.00 0.00 C ATOM 306 O LEU A 17 8.030 7.145 2.382 1.00 0.00 O ATOM 307 CB LEU A 17 5.124 5.728 2.566 1.00 0.00 C ATOM 308 CG LEU A 17 3.680 6.220 2.464 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.783 5.456 3.423 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.610 7.709 2.764 1.00 0.00 C ATOM 0 H LEU A 17 5.200 4.578 0.379 1.00 0.00 H new ATOM 0 HA LEU A 17 5.787 7.216 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.121 4.638 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.543 6.067 3.514 1.00 0.00 H new ATOM 0 HG LEU A 17 3.330 6.044 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.760 5.822 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.811 4.394 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.134 5.603 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.577 8.047 2.688 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.979 7.895 3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.224 8.254 2.047 1.00 0.00 H new ATOM 322 N LEU A 18 8.132 5.011 1.707 1.00 0.00 N ATOM 323 CA LEU A 18 9.529 4.846 2.084 1.00 0.00 C ATOM 324 C LEU A 18 10.457 5.388 1.000 1.00 0.00 C ATOM 325 O LEU A 18 11.654 5.556 1.220 1.00 0.00 O ATOM 326 CB LEU A 18 9.836 3.370 2.345 1.00 0.00 C ATOM 327 CG LEU A 18 9.543 2.861 3.763 1.00 0.00 C ATOM 328 CD1 LEU A 18 8.135 3.221 4.214 1.00 0.00 C ATOM 329 CD2 LEU A 18 9.740 1.358 3.815 1.00 0.00 C ATOM 0 H LEU A 18 7.705 4.179 1.299 1.00 0.00 H new ATOM 0 HA LEU A 18 9.701 5.414 2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.262 2.770 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.890 3.195 2.128 1.00 0.00 H new ATOM 0 HG LEU A 18 10.239 3.348 4.446 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.968 2.843 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.017 4.305 4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.410 2.774 3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.532 0.998 4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.061 0.877 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.769 1.117 3.549 1.00 0.00 H new ATOM 341 N LYS A 19 9.903 5.644 -0.177 1.00 0.00 N ATOM 342 CA LYS A 19 10.694 6.161 -1.291 1.00 0.00 C ATOM 343 C LYS A 19 10.554 7.674 -1.431 1.00 0.00 C ATOM 344 O LYS A 19 11.544 8.382 -1.599 1.00 0.00 O ATOM 345 CB LYS A 19 10.277 5.489 -2.604 1.00 0.00 C ATOM 346 CG LYS A 19 10.392 3.972 -2.587 1.00 0.00 C ATOM 347 CD LYS A 19 11.830 3.502 -2.442 1.00 0.00 C ATOM 348 CE LYS A 19 12.666 3.859 -3.662 1.00 0.00 C ATOM 349 NZ LYS A 19 14.043 3.312 -3.568 1.00 0.00 N ATOM 0 H LYS A 19 8.915 5.504 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 19 11.738 5.931 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.246 5.762 -2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.894 5.881 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.798 3.574 -1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.972 3.568 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.272 3.953 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.846 2.422 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.182 3.473 -4.559 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.712 4.943 -3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.581 3.577 -4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.514 3.700 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.001 2.275 -3.494 1.00 0.00 H new ATOM 363 N ILE A 20 9.328 8.165 -1.340 1.00 0.00 N ATOM 364 CA ILE A 20 9.047 9.571 -1.602 1.00 0.00 C ATOM 365 C ILE A 20 9.063 10.392 -0.317 1.00 0.00 C ATOM 366 O ILE A 20 9.479 11.551 -0.310 1.00 0.00 O ATOM 367 CB ILE A 20 7.673 9.742 -2.292 1.00 0.00 C ATOM 368 CG1 ILE A 20 7.572 8.828 -3.516 1.00 0.00 C ATOM 369 CG2 ILE A 20 7.456 11.193 -2.699 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.245 8.920 -4.246 1.00 0.00 C ATOM 0 H ILE A 20 8.510 7.611 -1.087 1.00 0.00 H new ATOM 0 HA ILE A 20 9.833 9.934 -2.264 1.00 0.00 H new ATOM 0 HB ILE A 20 6.895 9.461 -1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.375 9.077 -4.210 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.731 7.797 -3.201 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.484 11.294 -3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.488 11.828 -1.814 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.240 11.497 -3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.252 8.243 -5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.437 8.642 -3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.091 9.942 -4.594 1.00 0.00 H new ATOM 382 N SER A 21 8.628 9.782 0.772 1.00 0.00 N ATOM 383 CA SER A 21 8.470 10.501 2.030 1.00 0.00 C ATOM 384 C SER A 21 9.710 10.340 2.906 1.00 0.00 C ATOM 385 O SER A 21 9.769 10.864 4.020 1.00 0.00 O ATOM 386 CB SER A 21 7.216 10.009 2.766 1.00 0.00 C ATOM 387 OG SER A 21 6.953 10.777 3.927 1.00 0.00 O ATOM 0 H SER A 21 8.378 8.794 0.814 1.00 0.00 H new ATOM 0 HA SER A 21 8.350 11.562 1.811 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.358 10.058 2.095 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.344 8.963 3.043 1.00 0.00 H new ATOM 0 HG SER A 21 7.800 11.067 4.326 1.00 0.00 H new ATOM 393 N ASN A 22 10.697 9.616 2.400 1.00 0.00 N ATOM 394 CA ASN A 22 11.936 9.406 3.132 1.00 0.00 C ATOM 395 C ASN A 22 13.062 10.197 2.490 1.00 0.00 C ATOM 396 O ASN A 22 13.484 11.212 3.075 1.00 0.00 O ATOM 397 CB ASN A 22 12.304 7.923 3.175 1.00 0.00 C ATOM 398 CG ASN A 22 13.558 7.670 3.991 1.00 0.00 C ATOM 399 OD1 ASN A 22 14.673 7.710 3.473 1.00 0.00 O ATOM 400 ND2 ASN A 22 13.383 7.414 5.276 1.00 0.00 N ATOM 401 OXT ASN A 22 13.512 9.814 1.391 1.00 0.00 O ATOM 0 H ASN A 22 10.664 9.164 1.486 1.00 0.00 H new ATOM 0 HA ASN A 22 11.788 9.753 4.155 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.475 7.356 3.599 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.453 7.557 2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.190 7.241 5.876 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.441 7.390 5.668 1.00 0.00 H new TER 408 ASN A 22