USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 197 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 17 ASN : amide:sc= 0.271 X(o=0.27,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.760 14.501 7.198 1.00 0.00 N ATOM 2 CA ALA A 1 1.433 13.878 7.444 1.00 0.00 C ATOM 3 C ALA A 1 0.421 14.312 6.389 1.00 0.00 C ATOM 4 O ALA A 1 -0.672 14.776 6.714 1.00 0.00 O ATOM 5 CB ALA A 1 0.934 14.236 8.836 1.00 0.00 C ATOM 0 H1 ALA A 1 3.431 14.190 7.929 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.110 14.213 6.262 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.669 15.536 7.230 1.00 0.00 H new ATOM 0 HA ALA A 1 1.547 12.796 7.378 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.039 13.774 9.004 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.642 13.873 9.581 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.841 15.319 8.922 1.00 0.00 H new ATOM 13 N LYS A 2 0.792 14.157 5.122 1.00 0.00 N ATOM 14 CA LYS A 2 -0.083 14.533 4.018 1.00 0.00 C ATOM 15 C LYS A 2 -0.891 13.332 3.532 1.00 0.00 C ATOM 16 O LYS A 2 -0.920 13.032 2.338 1.00 0.00 O ATOM 17 CB LYS A 2 0.739 15.114 2.865 1.00 0.00 C ATOM 18 CG LYS A 2 1.794 14.161 2.328 1.00 0.00 C ATOM 19 CD LYS A 2 2.455 14.710 1.074 1.00 0.00 C ATOM 20 CE LYS A 2 1.749 14.228 -0.183 1.00 0.00 C ATOM 21 NZ LYS A 2 1.882 15.202 -1.302 1.00 0.00 N ATOM 0 H LYS A 2 1.693 13.774 4.835 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.778 15.292 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.066 15.392 2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.226 16.029 3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.551 13.986 3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.336 13.197 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.445 15.800 1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.500 14.401 1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.164 13.267 -0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.693 14.065 0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.387 14.837 -2.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.463 16.112 -1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.888 15.338 -1.526 1.00 0.00 H new ATOM 35 N LYS A 3 -1.545 12.649 4.469 1.00 0.00 N ATOM 36 CA LYS A 3 -2.358 11.477 4.147 1.00 0.00 C ATOM 37 C LYS A 3 -1.629 10.535 3.210 1.00 0.00 C ATOM 38 O LYS A 3 -2.240 9.888 2.359 1.00 0.00 O ATOM 39 CB LYS A 3 -3.700 11.899 3.544 1.00 0.00 C ATOM 40 CG LYS A 3 -3.579 12.535 2.169 1.00 0.00 C ATOM 41 CD LYS A 3 -4.920 12.583 1.455 1.00 0.00 C ATOM 42 CE LYS A 3 -5.002 13.765 0.503 1.00 0.00 C ATOM 43 NZ LYS A 3 -6.410 14.108 0.163 1.00 0.00 N ATOM 0 H LYS A 3 -1.528 12.888 5.461 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.546 10.942 5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.348 11.025 3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.186 12.603 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.183 13.546 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.866 11.971 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.072 11.657 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.722 12.650 2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.517 14.630 0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.454 13.534 -0.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.422 14.919 -0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.866 13.292 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.927 14.354 1.031 1.00 0.00 H new ATOM 57 N VAL A 4 -0.326 10.411 3.419 1.00 0.00 N ATOM 58 CA VAL A 4 0.473 9.481 2.636 1.00 0.00 C ATOM 59 C VAL A 4 0.001 8.069 2.962 1.00 0.00 C ATOM 60 O VAL A 4 0.301 7.106 2.258 1.00 0.00 O ATOM 61 CB VAL A 4 1.977 9.607 2.946 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.788 8.689 2.045 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.432 11.051 2.797 1.00 0.00 C ATOM 0 H VAL A 4 0.197 10.938 4.119 1.00 0.00 H new ATOM 0 HA VAL A 4 0.343 9.709 1.578 1.00 0.00 H new ATOM 0 HB VAL A 4 2.143 9.302 3.979 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.847 8.792 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.480 7.656 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.619 8.960 1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.497 11.122 3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.252 11.386 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.874 11.682 3.489 1.00 0.00 H new ATOM 73 N PHE A 5 -0.769 7.989 4.050 1.00 0.00 N ATOM 74 CA PHE A 5 -1.352 6.755 4.539 1.00 0.00 C ATOM 75 C PHE A 5 -1.954 5.931 3.413 1.00 0.00 C ATOM 76 O PHE A 5 -2.017 4.704 3.483 1.00 0.00 O ATOM 77 CB PHE A 5 -2.421 7.113 5.575 1.00 0.00 C ATOM 78 CG PHE A 5 -2.968 5.931 6.323 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.326 5.452 7.453 1.00 0.00 C ATOM 80 CD2 PHE A 5 -4.125 5.300 5.895 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.828 4.365 8.144 1.00 0.00 C ATOM 82 CE2 PHE A 5 -4.632 4.213 6.581 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.983 3.745 7.707 1.00 0.00 C ATOM 0 H PHE A 5 -1.004 8.801 4.621 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.572 6.143 4.992 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.997 7.818 6.290 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.242 7.624 5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.423 5.933 7.798 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.636 5.662 5.015 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.318 4.001 9.024 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.535 3.730 6.237 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.378 2.896 8.245 1.00 0.00 H new ATOM 93 N LYS A 6 -2.381 6.620 2.378 1.00 0.00 N ATOM 94 CA LYS A 6 -2.972 5.973 1.215 1.00 0.00 C ATOM 95 C LYS A 6 -1.922 5.152 0.482 1.00 0.00 C ATOM 96 O LYS A 6 -2.188 4.034 0.041 1.00 0.00 O ATOM 97 CB LYS A 6 -3.581 7.015 0.273 1.00 0.00 C ATOM 98 CG LYS A 6 -4.932 6.608 -0.291 1.00 0.00 C ATOM 99 CD LYS A 6 -4.816 5.388 -1.190 1.00 0.00 C ATOM 100 CE LYS A 6 -6.182 4.810 -1.523 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.673 3.895 -0.455 1.00 0.00 N ATOM 0 H LYS A 6 -2.332 7.637 2.313 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.766 5.308 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.689 7.958 0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.891 7.194 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.620 6.394 0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.357 7.438 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.301 5.661 -2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.208 4.629 -0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.896 5.622 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.127 4.269 -2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.607 3.522 -0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.005 3.106 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.750 4.417 0.441 1.00 0.00 H new ATOM 115 N ARG A 7 -0.721 5.709 0.370 1.00 0.00 N ATOM 116 CA ARG A 7 0.376 5.019 -0.293 1.00 0.00 C ATOM 117 C ARG A 7 0.705 3.730 0.448 1.00 0.00 C ATOM 118 O ARG A 7 1.096 2.734 -0.160 1.00 0.00 O ATOM 119 CB ARG A 7 1.613 5.915 -0.358 1.00 0.00 C ATOM 120 CG ARG A 7 1.655 6.808 -1.589 1.00 0.00 C ATOM 121 CD ARG A 7 2.855 6.493 -2.469 1.00 0.00 C ATOM 122 NE ARG A 7 3.930 7.468 -2.297 1.00 0.00 N ATOM 123 CZ ARG A 7 5.076 7.434 -2.973 1.00 0.00 C ATOM 124 NH1 ARG A 7 5.301 6.476 -3.865 1.00 0.00 N ATOM 125 NH2 ARG A 7 6.000 8.360 -2.757 1.00 0.00 N ATOM 0 H ARG A 7 -0.484 6.634 0.729 1.00 0.00 H new ATOM 0 HA ARG A 7 0.069 4.777 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.646 6.540 0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.506 5.289 -0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.738 6.679 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.694 7.853 -1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.228 5.497 -2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.544 6.476 -3.514 1.00 0.00 H new ATOM 0 HE ARG A 7 3.794 8.218 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.594 5.761 -4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.181 6.455 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.832 9.098 -2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.878 8.334 -3.275 1.00 0.00 H new ATOM 139 N LEU A 8 0.535 3.756 1.768 1.00 0.00 N ATOM 140 CA LEU A 8 0.804 2.586 2.591 1.00 0.00 C ATOM 141 C LEU A 8 -0.156 1.459 2.236 1.00 0.00 C ATOM 142 O LEU A 8 0.234 0.292 2.183 1.00 0.00 O ATOM 143 CB LEU A 8 0.680 2.939 4.076 1.00 0.00 C ATOM 144 CG LEU A 8 1.772 2.355 4.973 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.106 3.033 4.700 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.390 2.498 6.439 1.00 0.00 C ATOM 0 H LEU A 8 0.213 4.573 2.287 1.00 0.00 H new ATOM 0 HA LEU A 8 1.823 2.252 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.689 4.024 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.289 2.593 4.436 1.00 0.00 H new ATOM 0 HG LEU A 8 1.874 1.294 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.871 2.605 5.347 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.385 2.880 3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.019 4.101 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.178 2.077 7.063 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.261 3.553 6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.457 1.966 6.625 1.00 0.00 H new ATOM 158 N GLU A 9 -1.411 1.816 1.980 1.00 0.00 N ATOM 159 CA GLU A 9 -2.418 0.831 1.614 1.00 0.00 C ATOM 160 C GLU A 9 -2.081 0.213 0.264 1.00 0.00 C ATOM 161 O GLU A 9 -2.392 -0.950 0.006 1.00 0.00 O ATOM 162 CB GLU A 9 -3.806 1.473 1.572 1.00 0.00 C ATOM 163 CG GLU A 9 -4.613 1.263 2.843 1.00 0.00 C ATOM 164 CD GLU A 9 -5.772 0.305 2.648 1.00 0.00 C ATOM 165 OE1 GLU A 9 -5.568 -0.916 2.815 1.00 0.00 O ATOM 166 OE2 GLU A 9 -6.884 0.775 2.329 1.00 0.00 O ATOM 0 H GLU A 9 -1.752 2.777 2.020 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.425 0.045 2.369 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.697 2.543 1.394 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.361 1.064 0.728 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.958 0.880 3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.995 2.223 3.189 1.00 0.00 H new ATOM 173 N LYS A 10 -1.430 0.996 -0.591 1.00 0.00 N ATOM 174 CA LYS A 10 -1.037 0.521 -1.909 1.00 0.00 C ATOM 175 C LYS A 10 0.066 -0.520 -1.782 1.00 0.00 C ATOM 176 O LYS A 10 0.073 -1.523 -2.496 1.00 0.00 O ATOM 177 CB LYS A 10 -0.563 1.685 -2.782 1.00 0.00 C ATOM 178 CG LYS A 10 -0.437 1.328 -4.254 1.00 0.00 C ATOM 179 CD LYS A 10 0.736 2.043 -4.903 1.00 0.00 C ATOM 180 CE LYS A 10 1.096 1.419 -6.242 1.00 0.00 C ATOM 181 NZ LYS A 10 2.355 1.986 -6.798 1.00 0.00 N ATOM 0 H LYS A 10 -1.165 1.961 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.905 0.063 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.261 2.515 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.403 2.032 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.310 0.250 -4.358 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.358 1.592 -4.774 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.489 3.095 -5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.599 2.005 -4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.205 0.341 -6.123 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.282 1.581 -6.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.566 1.535 -7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.243 3.011 -6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.137 1.809 -6.136 1.00 0.00 H new ATOM 195 N LEU A 11 0.992 -0.282 -0.857 1.00 0.00 N ATOM 196 CA LEU A 11 2.090 -1.209 -0.629 1.00 0.00 C ATOM 197 C LEU A 11 1.560 -2.521 -0.067 1.00 0.00 C ATOM 198 O LEU A 11 2.058 -3.596 -0.398 1.00 0.00 O ATOM 199 CB LEU A 11 3.117 -0.601 0.329 1.00 0.00 C ATOM 200 CG LEU A 11 4.273 0.140 -0.346 1.00 0.00 C ATOM 201 CD1 LEU A 11 3.931 1.611 -0.526 1.00 0.00 C ATOM 202 CD2 LEU A 11 5.551 -0.017 0.465 1.00 0.00 C ATOM 0 H LEU A 11 1.002 0.542 -0.257 1.00 0.00 H new ATOM 0 HA LEU A 11 2.581 -1.405 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.603 0.090 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.529 -1.397 0.949 1.00 0.00 H new ATOM 0 HG LEU A 11 4.435 -0.297 -1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.765 2.122 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.040 1.704 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.742 2.063 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.363 0.516 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.401 0.394 1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.805 -1.074 0.543 1.00 0.00 H new ATOM 214 N PHE A 12 0.534 -2.425 0.773 1.00 0.00 N ATOM 215 CA PHE A 12 -0.072 -3.609 1.363 1.00 0.00 C ATOM 216 C PHE A 12 -0.797 -4.412 0.291 1.00 0.00 C ATOM 217 O PHE A 12 -0.896 -5.636 0.377 1.00 0.00 O ATOM 218 CB PHE A 12 -1.043 -3.218 2.479 1.00 0.00 C ATOM 219 CG PHE A 12 -0.890 -4.045 3.724 1.00 0.00 C ATOM 220 CD1 PHE A 12 0.177 -3.836 4.583 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.813 -5.031 4.034 1.00 0.00 C ATOM 222 CE1 PHE A 12 0.320 -4.596 5.729 1.00 0.00 C ATOM 223 CE2 PHE A 12 -1.675 -5.794 5.178 1.00 0.00 C ATOM 224 CZ PHE A 12 -0.607 -5.576 6.027 1.00 0.00 C ATOM 0 H PHE A 12 0.108 -1.543 1.058 1.00 0.00 H new ATOM 0 HA PHE A 12 0.717 -4.225 1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.892 -2.168 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.065 -3.315 2.111 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.905 -3.071 4.355 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.650 -5.205 3.374 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.156 -4.424 6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.401 -6.560 5.408 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.497 -6.171 6.922 1.00 0.00 H new ATOM 234 N SER A 13 -1.292 -3.714 -0.727 1.00 0.00 N ATOM 235 CA SER A 13 -1.993 -4.363 -1.823 1.00 0.00 C ATOM 236 C SER A 13 -1.022 -5.199 -2.646 1.00 0.00 C ATOM 237 O SER A 13 -1.387 -6.248 -3.178 1.00 0.00 O ATOM 238 CB SER A 13 -2.677 -3.323 -2.713 1.00 0.00 C ATOM 239 OG SER A 13 -3.938 -3.786 -3.163 1.00 0.00 O ATOM 0 H SER A 13 -1.219 -2.700 -0.813 1.00 0.00 H new ATOM 0 HA SER A 13 -2.757 -5.018 -1.405 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.804 -2.393 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.042 -3.099 -3.570 1.00 0.00 H new ATOM 0 HG SER A 13 -4.355 -3.102 -3.728 1.00 0.00 H new ATOM 245 N LYS A 14 0.221 -4.734 -2.736 1.00 0.00 N ATOM 246 CA LYS A 14 1.245 -5.450 -3.484 1.00 0.00 C ATOM 247 C LYS A 14 1.593 -6.755 -2.782 1.00 0.00 C ATOM 248 O LYS A 14 1.749 -7.795 -3.423 1.00 0.00 O ATOM 249 CB LYS A 14 2.496 -4.583 -3.646 1.00 0.00 C ATOM 250 CG LYS A 14 3.002 -4.507 -5.077 1.00 0.00 C ATOM 251 CD LYS A 14 3.645 -3.161 -5.369 1.00 0.00 C ATOM 252 CE LYS A 14 4.223 -3.112 -6.774 1.00 0.00 C ATOM 253 NZ LYS A 14 4.450 -1.714 -7.233 1.00 0.00 N ATOM 0 H LYS A 14 0.541 -3.868 -2.302 1.00 0.00 H new ATOM 0 HA LYS A 14 0.854 -5.679 -4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.278 -3.575 -3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.288 -4.979 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.726 -5.303 -5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.174 -4.673 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.904 -2.370 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.435 -2.969 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.165 -3.659 -6.798 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.545 -3.615 -7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.845 -1.724 -8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.547 -1.198 -7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.117 -1.242 -6.590 1.00 0.00 H new ATOM 267 N ILE A 15 1.697 -6.699 -1.458 1.00 0.00 N ATOM 268 CA ILE A 15 2.007 -7.884 -0.673 1.00 0.00 C ATOM 269 C ILE A 15 0.850 -8.871 -0.735 1.00 0.00 C ATOM 270 O ILE A 15 1.049 -10.084 -0.672 1.00 0.00 O ATOM 271 CB ILE A 15 2.299 -7.533 0.799 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.343 -6.418 0.883 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.771 -8.766 1.555 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.660 -5.992 2.300 1.00 0.00 C ATOM 0 H ILE A 15 1.571 -5.848 -0.910 1.00 0.00 H new ATOM 0 HA ILE A 15 2.903 -8.334 -1.101 1.00 0.00 H new ATOM 0 HB ILE A 15 1.378 -7.178 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.260 -6.753 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.985 -5.553 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.973 -8.501 2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.997 -9.533 1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.682 -9.149 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.407 -5.199 2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.753 -5.626 2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.048 -6.844 2.858 1.00 0.00 H new ATOM 286 N TRP A 16 -0.361 -8.339 -0.876 1.00 0.00 N ATOM 287 CA TRP A 16 -1.551 -9.170 -0.966 1.00 0.00 C ATOM 288 C TRP A 16 -1.571 -9.916 -2.295 1.00 0.00 C ATOM 289 O TRP A 16 -2.099 -11.024 -2.390 1.00 0.00 O ATOM 290 CB TRP A 16 -2.812 -8.314 -0.819 1.00 0.00 C ATOM 291 CG TRP A 16 -3.679 -8.727 0.330 1.00 0.00 C ATOM 292 CD1 TRP A 16 -3.275 -9.000 1.605 1.00 0.00 C ATOM 293 CD2 TRP A 16 -5.098 -8.917 0.309 1.00 0.00 C ATOM 294 NE1 TRP A 16 -4.356 -9.347 2.378 1.00 0.00 N ATOM 295 CE2 TRP A 16 -5.487 -9.303 1.605 1.00 0.00 C ATOM 296 CE3 TRP A 16 -6.079 -8.797 -0.680 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -6.813 -9.570 1.937 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -7.394 -9.062 -0.350 1.00 0.00 C ATOM 299 CH2 TRP A 16 -7.751 -9.444 0.950 1.00 0.00 C ATOM 0 H TRP A 16 -0.541 -7.336 -0.930 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.530 -9.898 -0.155 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.522 -7.271 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.391 -8.371 -1.741 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.254 -8.950 1.955 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.323 -9.597 3.366 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.813 -8.502 -1.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.090 -9.866 2.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.160 -8.973 -1.107 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -8.788 -9.643 1.177 1.00 0.00 H new ATOM 310 N ASN A 17 -0.984 -9.300 -3.320 1.00 0.00 N ATOM 311 CA ASN A 17 -0.928 -9.909 -4.642 1.00 0.00 C ATOM 312 C ASN A 17 0.030 -11.096 -4.646 1.00 0.00 C ATOM 313 O ASN A 17 -0.169 -12.064 -5.381 1.00 0.00 O ATOM 314 CB ASN A 17 -0.491 -8.877 -5.685 1.00 0.00 C ATOM 315 CG ASN A 17 -1.658 -8.337 -6.488 1.00 0.00 C ATOM 316 OD1 ASN A 17 -1.902 -8.765 -7.616 1.00 0.00 O ATOM 317 ND2 ASN A 17 -2.388 -7.391 -5.908 1.00 0.00 N ATOM 0 H ASN A 17 -0.543 -8.383 -3.258 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.925 -10.267 -4.897 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.016 -8.051 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.232 -9.332 -6.362 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.187 -6.990 -6.400 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.150 -7.066 -4.971 1.00 0.00 H new ATOM 324 N TRP A 18 1.069 -11.017 -3.819 1.00 0.00 N ATOM 325 CA TRP A 18 2.053 -12.089 -3.728 1.00 0.00 C ATOM 326 C TRP A 18 1.591 -13.171 -2.757 1.00 0.00 C ATOM 327 O TRP A 18 1.921 -14.346 -2.919 1.00 0.00 O ATOM 328 CB TRP A 18 3.407 -11.533 -3.284 1.00 0.00 C ATOM 329 CG TRP A 18 4.565 -12.383 -3.711 1.00 0.00 C ATOM 330 CD1 TRP A 18 5.284 -12.268 -4.866 1.00 0.00 C ATOM 331 CD2 TRP A 18 5.136 -13.480 -2.989 1.00 0.00 C ATOM 332 NE1 TRP A 18 6.268 -13.227 -4.906 1.00 0.00 N ATOM 333 CE2 TRP A 18 6.198 -13.983 -3.765 1.00 0.00 C ATOM 334 CE3 TRP A 18 4.854 -14.085 -1.761 1.00 0.00 C ATOM 335 CZ2 TRP A 18 6.976 -15.061 -3.353 1.00 0.00 C ATOM 336 CZ3 TRP A 18 5.628 -15.156 -1.353 1.00 0.00 C ATOM 337 CH2 TRP A 18 6.678 -15.634 -2.147 1.00 0.00 C ATOM 0 H TRP A 18 1.250 -10.224 -3.204 1.00 0.00 H new ATOM 0 HA TRP A 18 2.159 -12.535 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.532 -10.530 -3.692 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.415 -11.439 -2.198 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.106 -11.531 -5.635 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.941 -13.355 -5.662 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.046 -13.723 -1.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.786 -15.432 -3.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.419 -15.632 -0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.264 -16.472 -1.800 1.00 0.00 H new ATOM 348 N LYS A 19 0.826 -12.767 -1.748 1.00 0.00 N ATOM 349 CA LYS A 19 0.317 -13.702 -0.751 1.00 0.00 C ATOM 350 C LYS A 19 -0.547 -14.777 -1.404 1.00 0.00 C ATOM 351 O LYS A 19 -0.491 -15.948 -1.028 1.00 0.00 O ATOM 352 CB LYS A 19 -0.491 -12.956 0.313 1.00 0.00 C ATOM 353 CG LYS A 19 0.316 -12.599 1.550 1.00 0.00 C ATOM 354 CD LYS A 19 -0.586 -12.303 2.737 1.00 0.00 C ATOM 355 CE LYS A 19 0.221 -12.050 4.000 1.00 0.00 C ATOM 356 NZ LYS A 19 -0.405 -11.009 4.861 1.00 0.00 N ATOM 0 H LYS A 19 0.545 -11.798 -1.599 1.00 0.00 H new ATOM 0 HA LYS A 19 1.169 -14.187 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.895 -12.042 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.341 -13.571 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.987 -13.421 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.940 -11.730 1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.203 -11.432 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.263 -13.141 2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.314 -12.979 4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.230 -11.739 3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.176 -10.866 5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.471 -10.115 4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.358 -11.317 5.141 1.00 0.00 H new HETATM 370 N NH2 A 20 -1.347 -14.374 -2.384 1.00 0.00 N TER 373 NH2 A 20